Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2032. 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_ TS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=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; 1/5=1,11=1,14=-1,18=20,26=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 -2.40506 1.43761 0. C -2.27051 2.6625 -0.58118 C -1.15825 2.50156 -1.47965 C -0.40839 1.53697 -0.86937 C -2.37078 0.07853 -0.5967 H -2.88097 1.37246 0.99733 H -2.74048 3.58757 -0.28956 H -1.02648 2.92522 -2.46541 O -2.01241 -0.95057 -0.06341 O -2.93206 0.09607 -1.85017 C -2.97564 -1.1727 -2.5628 H -3.71775 -0.98028 -3.34509 H -1.98205 -1.36499 -2.98124 H -3.28398 -1.98229 -1.89262 H -0.26976 1.38532 0.20505 C 0.62884 0.8559 -1.70433 O 1.35075 -0.20493 -1.1995 O 0.92608 1.15914 -2.83883 C 1.09785 -0.73372 0.12149 H 1.31481 0.01858 0.88218 H 0.06992 -1.11771 0.19074 H 1.81884 -1.56145 0.17568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3624 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.4847 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.107 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4388 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.0778 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3657 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.081 calculate D2E/DX2 analytically ! ! R8 R(4,15) 1.0939 calculate D2E/DX2 analytically ! ! R9 R(4,16) 1.4956 calculate D2E/DX2 analytically ! ! R10 R(5,9) 1.2132 calculate D2E/DX2 analytically ! ! R11 R(5,10) 1.3735 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.4559 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0953 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0951 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0953 calculate D2E/DX2 analytically ! ! R16 R(16,17) 1.3789 calculate D2E/DX2 analytically ! ! R17 R(16,18) 1.2114 calculate D2E/DX2 analytically ! ! R18 R(17,19) 1.4452 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.0916 calculate D2E/DX2 analytically ! ! R20 R(19,21) 1.0995 calculate D2E/DX2 analytically ! ! R21 R(19,22) 1.099 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 130.4857 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.6657 calculate D2E/DX2 analytically ! ! A3 A(5,1,6) 108.5503 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 104.0136 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 127.8182 calculate D2E/DX2 analytically ! ! A6 A(3,2,7) 127.0152 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 102.968 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 128.3024 calculate D2E/DX2 analytically ! ! A9 A(4,3,8) 128.1237 calculate D2E/DX2 analytically ! ! A10 A(3,4,15) 127.3299 calculate D2E/DX2 analytically ! ! A11 A(3,4,16) 116.9329 calculate D2E/DX2 analytically ! ! A12 A(15,4,16) 113.4105 calculate D2E/DX2 analytically ! ! A13 A(1,5,9) 127.3473 calculate D2E/DX2 analytically ! ! A14 A(1,5,10) 110.2214 calculate D2E/DX2 analytically ! ! A15 A(9,5,10) 122.1872 calculate D2E/DX2 analytically ! ! A16 A(5,10,11) 116.6034 calculate D2E/DX2 analytically ! ! A17 A(10,11,12) 102.5199 calculate D2E/DX2 analytically ! ! A18 A(10,11,13) 108.2341 calculate D2E/DX2 analytically ! ! A19 A(10,11,14) 110.6764 calculate D2E/DX2 analytically ! ! A20 A(12,11,13) 111.8794 calculate D2E/DX2 analytically ! ! A21 A(12,11,14) 112.0939 calculate D2E/DX2 analytically ! ! A22 A(13,11,14) 111.0653 calculate D2E/DX2 analytically ! ! A23 A(4,16,17) 120.5994 calculate D2E/DX2 analytically ! ! A24 A(4,16,18) 125.3821 calculate D2E/DX2 analytically ! ! A25 A(17,16,18) 114.0165 calculate D2E/DX2 analytically ! ! A26 A(16,17,19) 121.6361 calculate D2E/DX2 analytically ! ! A27 A(17,19,20) 110.4876 calculate D2E/DX2 analytically ! ! A28 A(17,19,21) 110.4241 calculate D2E/DX2 analytically ! ! A29 A(17,19,22) 101.8788 calculate D2E/DX2 analytically ! ! A30 A(20,19,21) 112.4945 calculate D2E/DX2 analytically ! ! A31 A(20,19,22) 110.7497 calculate D2E/DX2 analytically ! ! A32 A(21,19,22) 110.3152 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -44.2677 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,7) 147.4398 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,3) 155.0992 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,7) -13.1933 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,9) 150.6612 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,10) -34.9708 calculate D2E/DX2 analytically ! ! D7 D(6,1,5,9) -47.2124 calculate D2E/DX2 analytically ! ! D8 D(6,1,5,10) 127.1557 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -29.1533 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,8) 142.4055 calculate D2E/DX2 analytically ! ! D11 D(7,2,3,4) 139.2658 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,8) -49.1754 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,15) -34.8457 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,16) 163.7289 calculate D2E/DX2 analytically ! ! D15 D(8,3,4,15) 153.5747 calculate D2E/DX2 analytically ! ! D16 D(8,3,4,16) -7.8507 calculate D2E/DX2 analytically ! ! D17 D(3,4,16,17) -174.5051 calculate D2E/DX2 analytically ! ! D18 D(3,4,16,18) 6.0349 calculate D2E/DX2 analytically ! ! D19 D(15,4,16,17) 21.5171 calculate D2E/DX2 analytically ! ! D20 D(15,4,16,18) -157.943 calculate D2E/DX2 analytically ! ! D21 D(1,5,10,11) -179.7478 calculate D2E/DX2 analytically ! ! D22 D(9,5,10,11) -5.0371 calculate D2E/DX2 analytically ! ! D23 D(5,10,11,12) 162.7997 calculate D2E/DX2 analytically ! ! D24 D(5,10,11,13) -78.8365 calculate D2E/DX2 analytically ! ! D25 D(5,10,11,14) 43.0892 calculate D2E/DX2 analytically ! ! D26 D(4,16,17,19) 2.6915 calculate D2E/DX2 analytically ! ! D27 D(18,16,17,19) -177.7905 calculate D2E/DX2 analytically ! ! D28 D(16,17,19,20) -63.601 calculate D2E/DX2 analytically ! ! D29 D(16,17,19,21) 61.4959 calculate D2E/DX2 analytically ! ! D30 D(16,17,19,22) 178.6837 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.405063 1.437613 0.000000 2 6 0 -2.270509 2.662497 -0.581179 3 6 0 -1.158251 2.501556 -1.479650 4 6 0 -0.408387 1.536974 -0.869374 5 6 0 -2.370776 0.078532 -0.596696 6 1 0 -2.880973 1.372456 0.997331 7 1 0 -2.740479 3.587574 -0.289555 8 1 0 -1.026479 2.925223 -2.465413 9 8 0 -2.012408 -0.950571 -0.063414 10 8 0 -2.932063 0.096068 -1.850174 11 6 0 -2.975636 -1.172702 -2.562797 12 1 0 -3.717745 -0.980283 -3.345094 13 1 0 -1.982048 -1.364988 -2.981241 14 1 0 -3.283978 -1.982285 -1.892619 15 1 0 -0.269760 1.385320 0.205054 16 6 0 0.628842 0.855903 -1.704332 17 8 0 1.350754 -0.204930 -1.199503 18 8 0 0.926079 1.159139 -2.838830 19 6 0 1.097852 -0.733722 0.121485 20 1 0 1.314809 0.018584 0.882176 21 1 0 0.069922 -1.117710 0.190741 22 1 0 1.818836 -1.561447 0.175677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362430 0.000000 3 C 2.208139 1.438843 0.000000 4 C 2.180000 2.194848 1.365705 0.000000 5 C 1.484696 2.585956 2.849714 2.460158 0.000000 6 H 1.106980 2.128043 3.221502 3.102472 2.115529 7 H 2.195149 1.077814 2.258142 3.159083 3.541806 8 H 3.192450 2.273098 1.081012 2.203773 3.660995 9 O 2.421079 3.659092 3.827857 3.067627 1.213207 10 O 2.345339 2.938462 3.011656 3.067103 1.373520 11 C 3.702327 4.374102 4.239843 4.098877 2.407695 12 H 4.331167 4.796203 4.706814 4.839176 3.238689 13 H 4.113552 4.697248 4.228898 3.918900 2.814412 14 H 4.006270 4.931632 4.979366 4.658459 2.600062 15 H 2.145763 2.500468 2.207629 1.093898 2.600916 16 C 3.528132 3.596038 2.439745 1.495612 3.290725 17 O 4.271173 4.660258 3.701169 2.497557 3.780676 18 O 4.385546 4.192284 2.827346 2.408800 4.130875 19 C 4.123090 4.834656 4.256837 2.899417 3.634133 20 H 4.077907 4.688943 4.226038 2.888397 3.971674 21 H 3.562528 4.512587 4.171055 2.898270 2.829851 22 H 5.183295 5.927670 5.301995 3.956370 4.564969 6 7 8 9 10 6 H 0.000000 7 H 2.565650 0.000000 8 H 4.223841 2.847958 0.000000 9 O 2.697413 4.601737 4.665130 0.000000 10 O 3.120907 3.829210 3.466106 2.265774 0.000000 11 C 4.377362 5.280450 4.538908 2.687762 1.455853 12 H 5.009214 5.581817 4.823871 3.698443 2.002652 13 H 4.912301 5.687553 4.425506 2.947266 2.077625 14 H 4.446179 5.821386 5.432129 2.455059 2.108364 15 H 2.728791 3.346493 3.174164 2.926651 3.601943 16 C 4.459216 4.562449 2.757067 3.596131 3.643990 17 O 5.022125 5.652369 4.129361 3.627332 4.342406 18 O 5.408815 5.083281 2.659131 4.559443 4.122235 19 C 4.586299 5.794423 4.959103 3.123288 4.562478 20 H 4.410308 5.527749 5.013635 3.592182 5.050511 21 H 3.944527 5.501703 4.960096 2.104431 3.827598 22 H 5.600992 6.893200 5.933075 3.886999 5.424248 11 12 13 14 15 11 C 0.000000 12 H 1.095326 0.000000 13 H 1.095119 1.814671 0.000000 14 H 1.095280 1.817098 1.805872 0.000000 15 H 4.639638 5.485274 4.544073 4.982620 0.000000 16 C 4.224271 4.995648 3.657814 4.837450 2.175666 17 O 4.638190 5.558274 3.953213 5.012000 2.669783 18 O 4.553796 5.137950 3.853401 5.337456 3.278173 19 C 4.898099 5.938681 4.417147 4.981562 2.523427 20 H 5.629824 6.647868 5.263984 5.731649 2.199391 21 H 4.106144 5.183381 3.785921 4.041847 2.526014 22 H 5.535099 6.586904 4.944840 5.522107 3.611998 16 17 18 19 20 16 C 0.000000 17 O 1.378904 0.000000 18 O 1.211358 2.174494 0.000000 19 C 2.465864 1.445195 3.517939 0.000000 20 H 2.803868 2.093953 3.911248 1.091643 0.000000 21 H 2.792641 2.099161 3.885273 1.099492 1.821810 22 H 3.285438 1.987551 4.157626 1.099037 1.802687 21 22 21 H 0.000000 22 H 1.804392 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 1.369390 0.925613 -1.135262 2 6 0 1.234836 2.150497 -0.554083 3 6 0 0.122578 1.989556 0.344388 4 6 0 -0.627286 1.024974 -0.265888 5 6 0 1.335103 -0.433468 -0.538566 6 1 0 1.845300 0.860456 -2.132593 7 1 0 1.704806 3.075574 -0.845707 8 1 0 -0.009194 2.413223 1.330151 9 8 0 0.976735 -1.462571 -1.071848 10 8 0 1.896390 -0.415932 0.714912 11 6 0 1.939963 -1.684702 1.427535 12 1 0 2.682072 -1.492283 2.209832 13 1 0 0.946375 -1.876988 1.845979 14 1 0 2.248305 -2.494285 0.757357 15 1 0 -0.765913 0.873320 -1.340316 16 6 0 -1.664515 0.343903 0.569070 17 8 0 -2.386427 -0.716930 0.064241 18 8 0 -1.961752 0.647139 1.703568 19 6 0 -2.133525 -1.245722 -1.256747 20 1 0 -2.350482 -0.493416 -2.017438 21 1 0 -1.105595 -1.629710 -1.326003 22 1 0 -2.854509 -2.073447 -1.310939 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1482608 0.8006692 0.6903582 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.587772015037 1.749155290225 -2.145334038105 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 2.333501650036 4.063850577761 -1.047064893921 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 0.231638661280 3.759716023536 0.650799234419 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 -1.185398813635 1.936920115987 -0.502455271054 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 2.522979147008 -0.819135596519 -1.017742013517 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 3.487111587179 1.626026464775 -4.030016491942 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 3.221616123710 5.811992819032 -1.598154387698 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 -0.017374384286 4.560330608412 2.513621336350 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 1.845761902373 -2.763858474375 -2.025498945115 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O10 Shell 10 SP 6 bf 28 - 31 3.583657856739 -0.785997288065 1.350988120080 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 3.665999053994 -3.183625108175 2.697650426075 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 5.068381800407 -2.820005801554 4.175977510653 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 1.788389869392 -3.546993113027 3.488394988025 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 4.248681091652 -4.713515221018 1.431197545790 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 -1.447365859079 1.650335571497 -2.532829940558 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 -3.145477474584 0.649882317753 1.075386681408 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 -4.509693312460 -1.354801616278 0.121398127469 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 -3.707174039496 1.222915273792 3.219277199714 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 -4.031777727122 -2.354073645553 -2.374907417359 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 -4.441767134882 -0.932421364866 -3.812405079110 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 -2.089271494780 -3.079705673861 -2.505782290418 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 -5.394239928628 -3.918247300082 -2.477315455952 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 432.9523707515 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.151001280033 A.U. after 16 cycles NFock= 15 Conv=0.58D-08 -V/T= 0.9962 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.46D-02 Max=1.24D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.93D-03 Max=2.23D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.54D-04 Max=5.22D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.35D-04 Max=1.56D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.20D-05 Max=3.37D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=6.48D-06 Max=6.16D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.18D-06 Max=8.42D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 54 RMS=2.12D-07 Max=2.12D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 26 RMS=4.10D-08 Max=4.35D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 1 RMS=7.15D-09 Max=1.04D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=1.01D-09 Max=6.03D-09 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.19161 -1.17594 -1.14302 -1.12822 -1.12280 Alpha occ. eigenvalues -- -0.98510 -0.94504 -0.93963 -0.88647 -0.81626 Alpha occ. eigenvalues -- -0.75296 -0.71322 -0.69025 -0.64847 -0.63484 Alpha occ. eigenvalues -- -0.61843 -0.60562 -0.60237 -0.58389 -0.55169 Alpha occ. eigenvalues -- -0.54217 -0.53376 -0.52715 -0.52462 -0.49678 Alpha occ. eigenvalues -- -0.48924 -0.47708 -0.43464 -0.42625 -0.41465 Alpha occ. eigenvalues -- -0.40806 -0.39733 -0.38667 Alpha virt. eigenvalues -- -0.04768 -0.01085 0.02235 0.04022 0.04471 Alpha virt. eigenvalues -- 0.04835 0.08930 0.09567 0.11818 0.12422 Alpha virt. eigenvalues -- 0.13570 0.14843 0.16220 0.16621 0.16936 Alpha virt. eigenvalues -- 0.17755 0.18131 0.18620 0.18755 0.18785 Alpha virt. eigenvalues -- 0.18912 0.19541 0.20043 0.20344 0.21078 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19161 -1.17594 -1.14302 -1.12822 -1.12280 1 1 C 1S 0.16849 0.04082 0.32673 -0.14729 -0.11995 2 1PX -0.02094 -0.01444 -0.04934 0.04326 0.02299 3 1PY -0.08117 0.02763 0.09808 -0.04253 -0.03270 4 1PZ 0.04190 0.01824 0.11013 -0.00717 -0.01517 5 2 C 1S 0.08292 0.06604 0.38718 -0.16864 -0.14593 6 1PX -0.02361 -0.02511 -0.08582 0.04689 0.03675 7 1PY -0.04811 -0.02190 -0.12472 0.04820 0.03787 8 1PZ 0.00328 0.00877 0.01511 0.00045 -0.00582 9 3 C 1S 0.09088 0.12142 0.35955 -0.16488 -0.14878 10 1PX 0.00562 -0.02941 0.05042 -0.01202 -0.01674 11 1PY -0.03455 -0.04217 -0.07434 0.03645 0.02029 12 1PZ -0.03190 -0.01435 -0.12306 0.06298 0.04056 13 4 C 1S 0.10995 0.16777 0.28167 -0.18745 -0.05111 14 1PX 0.03286 -0.03907 0.12075 -0.02442 -0.08301 15 1PY -0.00312 -0.00283 0.08140 -0.00905 -0.07802 16 1PZ 0.00342 0.08324 0.00292 0.01210 -0.01643 17 5 C 1S 0.51387 -0.04952 0.05872 0.03151 -0.01551 18 1PX -0.05469 0.00665 0.07623 0.11849 0.06355 19 1PY -0.21694 0.06520 0.24421 -0.00108 0.00602 20 1PZ -0.05271 0.01996 0.15858 0.23403 0.14345 21 6 H 1S 0.06045 0.00731 0.08630 -0.05275 -0.04147 22 7 H 1S 0.01747 0.01664 0.11003 -0.04941 -0.04388 23 8 H 1S 0.02347 0.04737 0.09596 -0.04118 -0.04610 24 9 O 1S 0.59774 -0.11397 -0.35482 -0.17166 -0.13217 25 1PX 0.09774 -0.01783 -0.03204 0.01498 -0.00907 26 1PY 0.27062 -0.03959 -0.08028 -0.06516 -0.05476 27 1PZ 0.15471 -0.02380 -0.03313 0.02873 0.00846 28 10 O 1S 0.27921 -0.01673 0.31195 0.60067 0.34482 29 1PX -0.07426 0.00246 -0.04249 -0.04289 -0.02123 30 1PY -0.08436 0.01887 0.01007 -0.13438 -0.08021 31 1PZ -0.12840 0.00684 -0.07027 -0.04435 -0.01331 32 11 C 1S 0.09843 -0.01451 0.04601 0.21770 0.13089 33 1PX -0.01790 0.00100 -0.00519 -0.00995 -0.00550 34 1PY 0.04408 -0.00412 0.04715 0.11721 0.06910 35 1PZ -0.06399 0.00785 -0.02782 -0.08242 -0.04593 36 12 H 1S 0.02337 -0.00397 0.01458 0.07598 0.04670 37 13 H 1S 0.04029 -0.00444 0.01564 0.07773 0.04760 38 14 H 1S 0.05210 -0.00813 0.01113 0.08040 0.04731 39 15 H 1S 0.05522 0.04489 0.11908 -0.09899 -0.00134 40 16 C 1S 0.07376 0.48806 -0.04234 -0.08923 0.14944 41 1PX 0.01017 -0.07702 0.08001 0.00102 -0.09432 42 1PY 0.00500 0.06380 0.02105 0.08970 -0.18995 43 1PZ 0.00307 0.26629 -0.10856 0.16050 -0.16107 44 17 O 1S 0.04079 0.13270 -0.02748 -0.38067 0.67616 45 1PX 0.01755 0.05902 -0.00010 -0.08017 0.12752 46 1PY 0.01418 0.10948 -0.01914 -0.03594 0.07479 47 1PZ -0.00309 0.08208 -0.03390 0.08365 -0.10245 48 18 O 1S 0.04930 0.65992 -0.18265 0.16696 -0.12655 49 1PX 0.01179 0.08344 -0.00166 0.01351 -0.02989 50 1PY -0.00691 -0.08358 0.03045 0.00024 -0.03124 51 1PZ -0.03194 -0.31595 0.06197 -0.02607 0.00156 52 19 C 1S 0.02463 -0.01523 0.02241 -0.17185 0.24536 53 1PX 0.00769 0.00918 0.00073 0.00048 -0.01287 54 1PY 0.00709 0.01622 0.00568 -0.05053 0.07820 55 1PZ 0.00719 0.00918 0.00030 -0.08495 0.14661 56 20 H 1S 0.01229 -0.00098 0.01397 -0.07029 0.09237 57 21 H 1S 0.02334 -0.00308 0.00552 -0.07169 0.08586 58 22 H 1S 0.00655 -0.01219 0.00744 -0.05697 0.08243 6 7 8 9 10 O O O O O Eigenvalues -- -0.98510 -0.94504 -0.93963 -0.88647 -0.81626 1 1 C 1S -0.33246 0.19006 -0.10649 0.31942 -0.07973 2 1PX -0.07176 0.02540 -0.01482 0.02647 -0.03539 3 1PY 0.09538 0.16920 -0.08517 -0.16754 -0.28079 4 1PZ -0.03099 -0.01511 0.00848 -0.06542 0.07528 5 2 C 1S -0.04645 0.32299 -0.16626 -0.20710 -0.26007 6 1PX -0.10954 0.04005 -0.02270 0.09833 -0.14140 7 1PY 0.08703 -0.02121 0.01439 -0.13416 -0.02124 8 1PZ 0.08512 -0.05714 0.03277 -0.13907 0.17680 9 3 C 1S 0.28360 -0.04614 0.02529 -0.31275 0.28400 10 1PX -0.09933 0.16467 -0.07780 -0.10036 -0.06203 11 1PY -0.04955 0.09704 -0.04003 -0.09998 -0.01981 12 1PZ -0.01289 -0.04512 0.02798 -0.00252 0.08491 13 4 C 1S 0.32356 -0.33018 0.11654 0.16260 -0.02717 14 1PX -0.02902 0.10345 -0.01402 -0.11706 0.17767 15 1PY 0.06586 0.04971 0.00531 -0.16099 0.15770 16 1PZ 0.08000 -0.07818 0.01588 -0.05509 0.06802 17 5 C 1S -0.28927 -0.10844 0.04538 0.16236 0.25227 18 1PX -0.08493 -0.02437 0.00762 -0.01796 0.01861 19 1PY -0.20567 -0.02443 0.01736 0.19299 0.10334 20 1PZ -0.02292 -0.09090 0.05724 -0.12884 0.00048 21 6 H 1S -0.14732 0.09162 -0.05187 0.18199 -0.07429 22 7 H 1S -0.02004 0.15467 -0.07951 -0.11262 -0.19230 23 8 H 1S 0.11822 -0.03123 0.02205 -0.15666 0.17232 24 9 O 1S 0.16075 0.06461 -0.03329 -0.19569 -0.23116 25 1PX -0.02800 -0.01214 -0.02623 -0.00257 0.05670 26 1PY -0.07192 -0.02624 0.00205 0.08305 0.12302 27 1PZ 0.00373 -0.02433 0.00584 -0.03079 0.05652 28 10 O 1S -0.02632 -0.08888 0.06603 -0.19860 -0.22599 29 1PX 0.06035 0.05698 -0.03145 0.00898 -0.07225 30 1PY -0.20120 -0.13176 0.07420 -0.06323 0.00281 31 1PZ 0.25933 0.17581 -0.09203 0.04348 -0.15140 32 11 C 1S 0.38544 0.34422 -0.19485 0.33968 0.18650 33 1PX 0.00833 0.01331 -0.00785 0.00838 -0.01317 34 1PY 0.03347 -0.00561 0.00856 -0.07938 -0.14348 35 1PZ 0.00722 0.02687 -0.01637 0.05881 0.04364 36 12 H 1S 0.17876 0.16809 -0.09537 0.17337 0.08671 37 13 H 1S 0.16494 0.15248 -0.08681 0.16963 0.11624 38 14 H 1S 0.15785 0.14917 -0.08633 0.16453 0.12647 39 15 H 1S 0.09869 -0.10886 0.05998 0.13347 -0.07751 40 16 C 1S 0.10686 -0.24900 -0.07555 0.16760 -0.23597 41 1PX 0.12115 -0.11083 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electrons): 1 2 3 4 5 6 1 C 4.270901 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.083715 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.007559 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.351293 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.359456 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.819038 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 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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 4.201751 0.000000 0.000000 0.000000 20 H 0.000000 0.867017 0.000000 0.000000 21 H 0.000000 0.000000 0.828304 0.000000 22 H 0.000000 0.000000 0.000000 0.833667 Mulliken charges: 1 1 C -0.270901 2 C -0.083715 3 C -0.007559 4 C -0.351293 5 C 0.640544 6 H 0.180962 7 H 0.171845 8 H 0.183361 9 O -0.540785 10 O -0.415310 11 C -0.179879 12 H 0.159611 13 H 0.153143 14 H 0.155735 15 H 0.199425 16 C 0.619781 17 O -0.413543 18 O -0.470680 19 C -0.201751 20 H 0.132983 21 H 0.171696 22 H 0.166333 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.089939 2 C 0.088129 3 C 0.175802 4 C -0.151868 5 C 0.640544 9 O -0.540785 10 O -0.415310 11 C 0.288610 16 C 0.619781 17 O -0.413543 18 O -0.470680 19 C 0.269260 APT charges: 1 1 C -0.270901 2 C -0.083715 3 C -0.007559 4 C -0.351293 5 C 0.640544 6 H 0.180962 7 H 0.171845 8 H 0.183361 9 O -0.540785 10 O -0.415310 11 C -0.179879 12 H 0.159611 13 H 0.153143 14 H 0.155735 15 H 0.199425 16 C 0.619781 17 O -0.413543 18 O -0.470680 19 C -0.201751 20 H 0.132983 21 H 0.171696 22 H 0.166333 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.089939 2 C 0.088129 3 C 0.175802 4 C -0.151868 5 C 0.640544 9 O -0.540785 10 O -0.415310 11 C 0.288610 16 C 0.619781 17 O -0.413543 18 O -0.470680 19 C 0.269260 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.9760 Y= 1.5694 Z= -2.8290 Tot= 4.3958 N-N= 4.329523707515D+02 E-N=-7.808812445881D+02 KE=-3.973700323210D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.191614 -0.998982 2 O -1.175945 -0.980015 3 O -1.143024 -1.045684 4 O -1.128222 -0.959579 5 O -1.122801 -0.942989 6 O -0.985100 -0.933021 7 O -0.945042 -0.897885 8 O -0.939630 -0.899200 9 O -0.886466 -0.854109 10 O -0.816258 -0.750673 11 O -0.752958 -0.673093 12 O -0.713215 -0.668959 13 O -0.690254 -0.601174 14 O -0.648472 -0.551615 15 O -0.634838 -0.544785 16 O -0.618428 -0.504888 17 O -0.605616 -0.535270 18 O -0.602374 -0.511857 19 O -0.583891 -0.512476 20 O -0.551693 -0.479166 21 O -0.542173 -0.476895 22 O -0.533758 -0.481900 23 O -0.527145 -0.475294 24 O -0.524624 -0.446477 25 O -0.496782 -0.456711 26 O -0.489244 -0.407126 27 O -0.477082 -0.387147 28 O -0.434639 -0.344577 29 O -0.426247 -0.294322 30 O -0.414649 -0.304561 31 O -0.408061 -0.276834 32 O -0.397331 -0.378423 33 O -0.386672 -0.292814 34 V -0.047685 -0.305941 35 V -0.010851 -0.270889 36 V 0.022346 -0.221467 37 V 0.040221 -0.206668 38 V 0.044714 -0.186456 39 V 0.048346 -0.208806 40 V 0.089295 -0.206973 41 V 0.095668 -0.190587 42 V 0.118183 -0.124931 43 V 0.124215 -0.172944 44 V 0.135702 -0.136142 45 V 0.148426 -0.125526 46 V 0.162203 -0.143051 47 V 0.166209 -0.232596 48 V 0.169360 -0.203909 49 V 0.177555 -0.214336 50 V 0.181312 -0.205432 51 V 0.186201 -0.234432 52 V 0.187548 -0.249444 53 V 0.187846 -0.238184 54 V 0.189119 -0.239836 55 V 0.195412 -0.238204 56 V 0.200431 -0.247392 57 V 0.203436 -0.274931 58 V 0.210782 -0.264058 Total kinetic energy from orbitals=-3.973700323210D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 44.633 15.812 71.660 -1.088 22.033 69.481 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.061652528 -0.003107290 0.026870506 2 6 -0.000010365 0.000022420 -0.000020991 3 6 0.000003271 -0.000001467 -0.000002429 4 6 0.061658385 0.003073225 -0.026836028 5 6 -0.000024124 0.000030235 -0.000036273 6 1 -0.000006738 0.000000410 0.000000455 7 1 0.000007027 0.000006616 0.000003128 8 1 0.000000123 0.000002339 0.000000926 9 8 0.000011020 -0.000022592 0.000010359 10 8 0.000010391 0.000003730 0.000022487 11 6 0.000001060 -0.000017168 -0.000006965 12 1 -0.000000209 0.000001953 0.000000773 13 1 -0.000001503 0.000002497 0.000000999 14 1 -0.000000412 0.000002717 0.000000340 15 1 0.000008645 0.000003481 -0.000004566 16 6 0.000010823 -0.000011726 -0.000015518 17 8 -0.000010998 0.000008777 -0.000003656 18 8 -0.000002438 0.000003344 0.000007370 19 6 0.000014607 -0.000005377 0.000008094 20 1 -0.000005458 0.000002296 -0.000000635 21 1 -0.000005161 0.000000211 0.000004633 22 1 -0.000005417 0.000001366 -0.000003008 ------------------------------------------------------------------- Cartesian Forces: Max 0.061658385 RMS 0.011718991 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.106299526 RMS 0.021912894 Search for a saddle point. Step number 1 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01095 0.00043 0.00211 0.00391 0.00701 Eigenvalues --- 0.01084 0.01441 0.01863 0.02347 0.02728 Eigenvalues --- 0.03422 0.04855 0.05375 0.05419 0.06005 Eigenvalues --- 0.06025 0.06034 0.06119 0.07103 0.08978 Eigenvalues --- 0.09246 0.11038 0.11188 0.11337 0.11380 Eigenvalues --- 0.13615 0.13971 0.14226 0.14372 0.14779 Eigenvalues --- 0.14913 0.15117 0.15796 0.17682 0.18898 Eigenvalues --- 0.21718 0.24220 0.25348 0.25831 0.25882 Eigenvalues --- 0.26129 0.26221 0.26673 0.27110 0.27317 Eigenvalues --- 0.27687 0.29333 0.30999 0.36285 0.36866 Eigenvalues --- 0.38157 0.39914 0.40829 0.50908 0.51899 Eigenvalues --- 0.65475 0.70864 0.89819 0.92052 1.28497 Eigenvectors required to have negative eigenvalues: D1 D13 D2 D15 D3 1 0.40245 0.39837 0.38581 0.36585 0.22901 D6 D5 D4 D14 D16 1 -0.22530 -0.22266 0.21237 0.19940 0.16689 RFO step: Lambda0=4.218938001D-02 Lambda=-5.74300071D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12601259 RMS(Int)= 0.03585501 Iteration 2 RMS(Cart)= 0.14463051 RMS(Int)= 0.00230990 Iteration 3 RMS(Cart)= 0.00368124 RMS(Int)= 0.00082126 Iteration 4 RMS(Cart)= 0.00000301 RMS(Int)= 0.00082126 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00082126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57462 0.02034 0.00000 0.03807 0.03807 2.61269 R2 2.80567 0.00000 0.00000 -0.01527 -0.01527 2.79040 R3 2.09189 0.00000 0.00000 -0.01214 -0.01214 2.07975 R4 2.71902 0.06409 0.00000 -0.00368 -0.00368 2.71533 R5 2.03677 0.00000 0.00000 0.00059 0.00059 2.03736 R6 2.58081 0.01969 0.00000 0.02957 0.02957 2.61038 R7 2.04282 0.00000 0.00000 0.00250 0.00250 2.04532 R8 2.06717 0.00000 0.00000 -0.00667 -0.00667 2.06050 R9 2.82630 0.00000 0.00000 -0.01218 -0.01218 2.81412 R10 2.29263 0.00003 0.00000 0.00034 0.00034 2.29296 R11 2.59558 -0.00002 0.00000 -0.00044 -0.00044 2.59514 R12 2.75116 0.00001 0.00000 0.00081 0.00081 2.75198 R13 2.06987 0.00000 0.00000 -0.00059 -0.00059 2.06928 R14 2.06948 0.00000 0.00000 0.00029 0.00029 2.06976 R15 2.06978 0.00000 0.00000 0.00021 0.00021 2.06999 R16 2.60575 -0.00001 0.00000 0.00213 0.00213 2.60788 R17 2.28913 -0.00001 0.00000 -0.00230 -0.00230 2.28684 R18 2.73102 0.00001 0.00000 0.00471 0.00471 2.73574 R19 2.06291 0.00000 0.00000 -0.00097 -0.00097 2.06194 R20 2.07774 0.00001 0.00000 0.00319 0.00319 2.08093 R21 2.07688 0.00000 0.00000 0.00014 0.00014 2.07702 A1 2.27741 -0.00001 0.00000 -0.08743 -0.08904 2.18837 A2 2.07111 0.00000 0.00000 0.01611 0.01454 2.08565 A3 1.89456 0.00000 0.00000 0.04572 0.04394 1.93850 A4 1.81538 0.10618 0.00000 0.06511 0.06513 1.88051 A5 2.23085 -0.04910 0.00000 -0.06895 -0.06895 2.16190 A6 2.21683 -0.05304 0.00000 0.00269 0.00273 2.21957 A7 1.79713 0.10630 0.00000 0.08035 0.07989 1.87702 A8 2.23930 -0.05328 0.00000 -0.02107 -0.02165 2.21765 A9 2.23618 -0.05041 0.00000 -0.06747 -0.06783 2.16835 A10 2.22233 0.00000 0.00000 -0.08947 -0.09087 2.13146 A11 2.04086 0.00001 0.00000 0.03879 0.03644 2.07731 A12 1.97939 -0.00001 0.00000 0.01585 0.01261 1.99200 A13 2.22263 0.00000 0.00000 -0.00386 -0.00396 2.21867 A14 1.92373 0.00001 0.00000 0.00276 0.00267 1.92639 A15 2.13257 -0.00001 0.00000 0.00330 0.00321 2.13578 A16 2.03511 0.00000 0.00000 -0.00163 -0.00163 2.03349 A17 1.78931 0.00000 0.00000 0.00030 0.00030 1.78961 A18 1.88904 0.00000 0.00000 -0.00183 -0.00183 1.88721 A19 1.93167 0.00000 0.00000 -0.00015 -0.00015 1.93152 A20 1.95266 0.00000 0.00000 0.00105 0.00105 1.95371 A21 1.95641 0.00000 0.00000 0.00150 0.00150 1.95790 A22 1.93846 0.00000 0.00000 -0.00090 -0.00091 1.93755 A23 2.10486 -0.00002 0.00000 -0.02771 -0.02771 2.07714 A24 2.18833 0.00000 0.00000 0.01315 0.01315 2.20148 A25 1.98996 0.00001 0.00000 0.01454 0.01454 2.00451 A26 2.12295 0.00000 0.00000 -0.02480 -0.02480 2.09815 A27 1.92837 0.00000 0.00000 0.00301 0.00301 1.93138 A28 1.92726 0.00000 0.00000 -0.01172 -0.01172 1.91554 A29 1.77812 0.00000 0.00000 0.00147 0.00146 1.77958 A30 1.96340 -0.00001 0.00000 0.00560 0.00560 1.96900 A31 1.93295 0.00001 0.00000 0.00177 0.00177 1.93471 A32 1.92536 0.00000 0.00000 -0.00073 -0.00075 1.92462 D1 -0.77262 0.00871 0.00000 -0.33591 -0.33562 -1.10824 D2 2.57331 -0.00871 0.00000 -0.33413 -0.33366 2.23965 D3 2.70699 0.00871 0.00000 -0.24184 -0.24231 2.46468 D4 -0.23027 -0.00871 0.00000 -0.24007 -0.24035 -0.47062 D5 2.62953 0.00000 0.00000 0.23074 0.23087 2.86040 D6 -0.61036 0.00000 0.00000 0.25634 0.25643 -0.35393 D7 -0.82401 0.00000 0.00000 0.14234 0.14225 -0.68176 D8 2.21929 0.00000 0.00000 0.16794 0.16781 2.38710 D9 -0.50882 -0.02954 0.00000 0.17603 0.17628 -0.33254 D10 2.48544 -0.01308 0.00000 0.11504 0.11461 2.60006 D11 2.43065 -0.01193 0.00000 0.16289 0.16331 2.59396 D12 -0.85827 0.00453 0.00000 0.10190 0.10164 -0.75663 D13 -0.60817 0.00802 0.00000 -0.39514 -0.39274 -1.00092 D14 2.85761 0.00801 0.00000 -0.26528 -0.26687 2.59073 D15 2.68038 -0.00803 0.00000 -0.33968 -0.33808 2.34231 D16 -0.13702 -0.00803 0.00000 -0.20981 -0.21221 -0.34923 D17 -3.04569 0.00000 0.00000 -0.02067 -0.02236 -3.06805 D18 0.10533 0.00000 0.00000 -0.01805 -0.01974 0.08559 D19 0.37554 0.00000 0.00000 0.11187 0.11356 0.48911 D20 -2.75662 0.00000 0.00000 0.11449 0.11618 -2.64044 D21 -3.13719 0.00000 0.00000 -0.04631 -0.04635 3.09964 D22 -0.08791 0.00000 0.00000 -0.02274 -0.02270 -0.11061 D23 2.84139 0.00000 0.00000 0.00108 0.00108 2.84247 D24 -1.37596 0.00000 0.00000 0.00164 0.00164 -1.37432 D25 0.75205 0.00000 0.00000 -0.00076 -0.00076 0.75129 D26 0.04698 0.00000 0.00000 0.10373 0.10372 0.15070 D27 -3.10303 0.00000 0.00000 0.10141 0.10142 -3.00161 D28 -1.11005 0.00000 0.00000 -0.00908 -0.00907 -1.11912 D29 1.07331 0.00000 0.00000 -0.00813 -0.00814 1.06516 D30 3.11862 0.00000 0.00000 -0.01321 -0.01321 3.10541 Item Value Threshold Converged? Maximum Force 0.106300 0.000450 NO RMS Force 0.021913 0.000300 NO Maximum Displacement 0.561837 0.001800 NO RMS Displacement 0.170085 0.001200 NO Predicted change in Energy= 1.174742D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.396451 1.343562 0.049604 2 6 0 -2.313974 2.537945 -0.641893 3 6 0 -1.094609 2.520716 -1.401837 4 6 0 -0.272161 1.559105 -0.847746 5 6 0 -2.502658 0.005208 -0.565151 6 1 0 -2.788213 1.338738 1.078061 7 1 0 -2.953002 3.385877 -0.454789 8 1 0 -0.912053 3.003395 -2.353227 9 8 0 -2.308131 -1.065067 -0.027589 10 8 0 -2.955294 0.107325 -1.857671 11 6 0 -3.058525 -1.135102 -2.610320 12 1 0 -3.711654 -0.854813 -3.443336 13 1 0 -2.055129 -1.410995 -2.951934 14 1 0 -3.494321 -1.926943 -1.991484 15 1 0 0.027551 1.586439 0.200265 16 6 0 0.670009 0.818018 -1.731330 17 8 0 1.428372 -0.202498 -1.194754 18 8 0 0.858814 1.027243 -2.908200 19 6 0 1.175066 -0.667498 0.152621 20 1 0 1.377760 0.122815 0.877114 21 1 0 0.148473 -1.059379 0.224235 22 1 0 1.902662 -1.485290 0.251954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382578 0.000000 3 C 2.277535 1.436893 0.000000 4 C 2.316096 2.273654 1.381352 0.000000 5 C 1.476616 2.540915 3.001737 2.733051 0.000000 6 H 1.100557 2.149708 3.227268 3.176131 2.135413 7 H 2.176053 1.078124 2.258103 3.267785 3.412317 8 H 3.275985 2.260683 1.082335 2.182180 3.836191 9 O 2.411484 3.655011 4.027286 3.421126 1.213385 10 O 2.340574 2.792369 3.081297 3.213536 1.373286 11 C 3.695580 4.233242 4.322315 4.257845 2.406660 12 H 4.331656 4.616536 4.734009 4.939048 3.238095 13 H 4.088193 4.582295 4.334023 4.053157 2.811166 14 H 4.008436 4.811428 5.088022 4.882927 2.598274 15 H 2.440794 2.664083 2.167683 1.090368 3.080278 16 C 3.584843 3.612365 2.474192 1.489166 3.476557 17 O 4.309060 4.671278 3.718093 2.472948 3.986545 18 O 4.409695 4.181501 2.883652 2.409866 4.223024 19 C 4.100087 4.804115 4.210995 2.837774 3.807018 20 H 4.052119 4.665741 4.129910 2.785734 4.141449 21 H 3.504463 4.444611 4.123887 2.860513 2.963945 22 H 5.150314 5.896220 5.269416 3.899685 4.721874 6 7 8 9 10 6 H 0.000000 7 H 2.562725 0.000000 8 H 4.250270 2.813509 0.000000 9 O 2.689093 4.517661 4.889786 0.000000 10 O 3.187918 3.566088 3.578775 2.267713 0.000000 11 C 4.449394 5.009661 4.669111 2.690444 1.456284 12 H 5.109545 5.243130 4.889976 3.698839 2.003029 13 H 4.933489 5.481961 4.599121 2.955583 2.076778 14 H 4.537110 5.557023 5.577382 2.450869 2.108720 15 H 2.959799 3.542707 3.067726 3.540877 3.914108 16 C 4.485881 4.620570 2.768673 3.913829 3.696467 17 O 5.031967 5.711429 4.134900 4.008460 4.444320 18 O 5.411849 5.110021 2.710930 4.764999 4.061684 19 C 4.537511 5.817194 4.910275 3.510442 4.658487 20 H 4.344443 5.583640 4.896538 3.976851 5.123929 21 H 3.886401 5.462648 4.926881 2.469484 3.915213 22 H 5.537319 6.914133 5.904057 4.240933 5.530523 11 12 13 14 15 11 C 0.000000 12 H 1.095014 0.000000 13 H 1.095272 1.815183 0.000000 14 H 1.095393 1.817848 1.805530 0.000000 15 H 4.982975 5.763436 4.822710 5.436101 0.000000 16 C 4.299915 4.992825 3.726225 4.994410 2.175841 17 O 4.796439 5.648142 4.084474 5.276494 2.666210 18 O 4.484419 4.971688 3.799735 5.340165 3.265923 19 C 5.076986 6.070093 4.541499 5.290233 2.529682 20 H 5.781451 6.747161 5.366462 6.013944 2.103184 21 H 4.280802 5.328555 3.881694 4.351094 2.648688 22 H 5.738347 6.750794 5.092596 5.861356 3.599199 16 17 18 19 20 16 C 0.000000 17 O 1.380029 0.000000 18 O 1.210143 2.184619 0.000000 19 C 2.451757 1.447690 3.512946 0.000000 20 H 2.790734 2.097862 3.926309 1.091132 0.000000 21 H 2.760589 2.094258 3.830238 1.101178 1.826193 22 H 3.279951 1.990847 4.170015 1.099112 1.803427 21 22 21 H 0.000000 22 H 1.805367 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 1.284554 0.931465 -1.191412 2 6 0 1.132632 2.122698 -0.506281 3 6 0 -0.081940 2.037249 0.256723 4 6 0 -0.846895 1.025323 -0.290071 5 6 0 1.471490 -0.394725 -0.569584 6 1 0 1.673736 0.944167 -2.220782 7 1 0 1.719689 3.006069 -0.699596 8 1 0 -0.290876 2.513558 1.205894 9 8 0 1.339841 -1.477681 -1.100787 10 8 0 1.919979 -0.258601 0.721246 11 6 0 2.098528 -1.488437 1.480447 12 1 0 2.735584 -1.165118 2.310315 13 1 0 1.114046 -1.821595 1.826022 14 1 0 2.579349 -2.256423 0.864903 15 1 0 -1.149916 1.028890 -1.337481 16 6 0 -1.741441 0.234492 0.599866 17 8 0 -2.438883 -0.832323 0.070753 18 8 0 -1.939871 0.438732 1.776029 19 6 0 -2.161211 -1.289004 -1.274664 20 1 0 -2.412091 -0.516232 -2.002986 21 1 0 -1.113277 -1.619529 -1.346635 22 1 0 -2.839077 -2.149169 -1.367730 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1483614 0.7475826 0.6666083 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 428.5408039184 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_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999434 0.002772 -0.001044 -0.033496 Ang= 3.85 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) = -0.149612478679 A.U. after 16 cycles NFock= 15 Conv=0.42D-08 -V/T= 0.9962 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 -0.036150454 0.003470367 0.002844160 2 6 0.019570193 0.001380324 0.010321549 3 6 -0.013840008 -0.015298358 -0.004735462 4 6 0.029542617 0.016108182 -0.011667922 5 6 0.014267936 -0.002089261 0.004895007 6 1 -0.002501904 -0.000160697 -0.000910420 7 1 0.002783324 0.003949991 0.001077528 8 1 -0.003048153 -0.000429576 -0.002481408 9 8 0.001064739 0.000297092 -0.001356663 10 8 -0.000041206 -0.000058957 -0.001122248 11 6 -0.000233388 0.000155310 0.000381631 12 1 -0.000016494 -0.000077092 -0.000071937 13 1 -0.000131926 0.000076919 -0.000096532 14 1 -0.000090083 0.000025425 -0.000035869 15 1 -0.010952158 -0.008450882 0.003343654 16 6 0.000003283 0.004136314 -0.000644754 17 8 -0.000523121 -0.001533418 0.000700677 18 8 0.000750924 -0.000364272 -0.000011007 19 6 -0.001196829 -0.002021755 -0.001281467 20 1 -0.000109832 -0.000015943 0.000252538 21 1 0.000822591 0.000865790 0.000540369 22 1 0.000029951 0.000034499 0.000058575 ------------------------------------------------------------------- Cartesian Forces: Max 0.036150454 RMS 0.007834868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030152344 RMS 0.006618945 Search for a saddle point. Step number 2 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.01131 0.00043 0.00211 0.00409 0.00741 Eigenvalues --- 0.01247 0.01463 0.01996 0.02441 0.02720 Eigenvalues --- 0.03438 0.04913 0.05382 0.05419 0.06005 Eigenvalues --- 0.06025 0.06035 0.06120 0.07169 0.09000 Eigenvalues --- 0.09234 0.11009 0.11202 0.11334 0.11376 Eigenvalues --- 0.13626 0.13973 0.14237 0.14383 0.14787 Eigenvalues --- 0.14913 0.15113 0.15811 0.17680 0.18898 Eigenvalues --- 0.21718 0.24219 0.25349 0.25831 0.25860 Eigenvalues --- 0.26128 0.26221 0.26681 0.27116 0.27316 Eigenvalues --- 0.27687 0.29302 0.30991 0.36284 0.36873 Eigenvalues --- 0.38182 0.39902 0.40832 0.50897 0.51833 Eigenvalues --- 0.65463 0.70861 0.89817 0.92052 1.27825 Eigenvectors required to have negative eigenvalues: D2 D13 D15 D1 D6 1 0.37249 0.35844 0.35337 0.34991 -0.24258 D5 D4 D3 D14 D16 1 -0.23672 0.22516 0.20258 0.18312 0.17805 RFO step: Lambda0=3.279799303D-02 Lambda=-1.54769090D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.18854335 RMS(Int)= 0.04824123 Iteration 2 RMS(Cart)= 0.09733127 RMS(Int)= 0.00677785 Iteration 3 RMS(Cart)= 0.01450821 RMS(Int)= 0.00044519 Iteration 4 RMS(Cart)= 0.00010544 RMS(Int)= 0.00044201 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00044201 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61269 0.00227 0.00000 0.05051 0.05051 2.66320 R2 2.79040 -0.00063 0.00000 -0.01023 -0.01023 2.78017 R3 2.07975 0.00004 0.00000 -0.00078 -0.00078 2.07897 R4 2.71533 0.00976 0.00000 -0.05534 -0.05534 2.66000 R5 2.03736 0.00164 0.00000 -0.00491 -0.00491 2.03245 R6 2.61038 0.00135 0.00000 0.05075 0.05075 2.66113 R7 2.04532 0.00148 0.00000 -0.00195 -0.00195 2.04336 R8 2.06050 -0.00001 0.00000 -0.00260 -0.00260 2.05789 R9 2.81412 -0.00046 0.00000 0.00277 0.00277 2.81689 R10 2.29296 -0.00069 0.00000 -0.00122 -0.00122 2.29175 R11 2.59514 0.00107 0.00000 0.00540 0.00540 2.60054 R12 2.75198 -0.00021 0.00000 -0.00182 -0.00182 2.75015 R13 2.06928 0.00004 0.00000 -0.00006 -0.00006 2.06922 R14 2.06976 -0.00011 0.00000 0.00018 0.00018 2.06995 R15 2.06999 0.00000 0.00000 0.00017 0.00017 2.07017 R16 2.60788 0.00154 0.00000 0.00688 0.00688 2.61476 R17 2.28684 0.00006 0.00000 -0.00237 -0.00237 2.28447 R18 2.73574 0.00004 0.00000 -0.00195 -0.00195 2.73379 R19 2.06194 0.00014 0.00000 0.00069 0.00069 2.06263 R20 2.08093 -0.00104 0.00000 -0.00749 -0.00749 2.07343 R21 2.07702 0.00000 0.00000 0.00105 0.00105 2.07807 A1 2.18837 0.00494 0.00000 0.01019 0.01006 2.19843 A2 2.08565 -0.00234 0.00000 -0.02296 -0.02318 2.06247 A3 1.93850 0.00034 0.00000 0.02329 0.02322 1.96172 A4 1.88051 0.03015 0.00000 -0.06805 -0.06940 1.81110 A5 2.16190 -0.01271 0.00000 0.01619 0.01468 2.17658 A6 2.21957 -0.01582 0.00000 0.07063 0.06945 2.28902 A7 1.87702 0.02859 0.00000 -0.05557 -0.05594 1.82108 A8 2.21765 -0.01492 0.00000 0.06721 0.06698 2.28464 A9 2.16835 -0.01238 0.00000 -0.00196 -0.00244 2.16590 A10 2.13146 0.00205 0.00000 -0.00415 -0.00471 2.12675 A11 2.07731 -0.00106 0.00000 -0.01666 -0.01720 2.06010 A12 1.99200 0.00177 0.00000 -0.00175 -0.00233 1.98967 A13 2.21867 0.00132 0.00000 -0.01627 -0.01631 2.20236 A14 1.92639 -0.00085 0.00000 0.02277 0.02273 1.94913 A15 2.13578 -0.00044 0.00000 -0.00545 -0.00549 2.13029 A16 2.03349 0.00026 0.00000 0.00097 0.00097 2.03445 A17 1.78961 0.00010 0.00000 0.00128 0.00128 1.79089 A18 1.88721 0.00005 0.00000 -0.00104 -0.00104 1.88618 A19 1.93152 0.00001 0.00000 0.00007 0.00007 1.93159 A20 1.95371 -0.00013 0.00000 -0.00123 -0.00123 1.95248 A21 1.95790 -0.00010 0.00000 -0.00007 -0.00007 1.95783 A22 1.93755 0.00008 0.00000 0.00095 0.00095 1.93850 A23 2.07714 0.00017 0.00000 -0.00598 -0.00601 2.07113 A24 2.20148 0.00080 0.00000 0.00789 0.00786 2.20934 A25 2.00451 -0.00095 0.00000 -0.00206 -0.00210 2.00241 A26 2.09815 0.00140 0.00000 0.00018 0.00018 2.09833 A27 1.93138 0.00004 0.00000 0.00225 0.00225 1.93363 A28 1.91554 0.00064 0.00000 0.00358 0.00358 1.91912 A29 1.77958 0.00008 0.00000 0.00008 0.00008 1.77966 A30 1.96900 -0.00067 0.00000 -0.00365 -0.00365 1.96535 A31 1.93471 -0.00015 0.00000 -0.00062 -0.00063 1.93409 A32 1.92462 0.00015 0.00000 -0.00116 -0.00116 1.92345 D1 -1.10824 0.01666 0.00000 -0.13624 -0.13733 -1.24556 D2 2.23965 0.01019 0.00000 -0.23387 -0.23313 2.00652 D3 2.46468 0.00814 0.00000 -0.17178 -0.17252 2.29216 D4 -0.47062 0.00167 0.00000 -0.26941 -0.26832 -0.73894 D5 2.86040 -0.00454 0.00000 0.38159 0.38141 -3.04138 D6 -0.35393 -0.00427 0.00000 0.39798 0.39775 0.04383 D7 -0.68176 0.00268 0.00000 0.40499 0.40522 -0.27654 D8 2.38710 0.00295 0.00000 0.42139 0.42157 2.80867 D9 -0.33254 -0.00629 0.00000 -0.14262 -0.14406 -0.47659 D10 2.60006 -0.00033 0.00000 -0.09627 -0.09666 2.50340 D11 2.59396 0.00121 0.00000 -0.05002 -0.04963 2.54432 D12 -0.75663 0.00718 0.00000 -0.00367 -0.00223 -0.75887 D13 -1.00092 0.01349 0.00000 -0.19954 -0.20001 -1.20092 D14 2.59073 0.00594 0.00000 -0.14070 -0.14132 2.44942 D15 2.34231 0.00832 0.00000 -0.25486 -0.25424 2.08806 D16 -0.34923 0.00078 0.00000 -0.19602 -0.19555 -0.54478 D17 -3.06805 0.00676 0.00000 0.14859 0.14863 -2.91942 D18 0.08559 0.00466 0.00000 0.16491 0.16497 0.25056 D19 0.48911 -0.00035 0.00000 0.20313 0.20307 0.69217 D20 -2.64044 -0.00245 0.00000 0.21945 0.21941 -2.42104 D21 3.09964 0.00041 0.00000 -0.03777 -0.03782 3.06182 D22 -0.11061 0.00076 0.00000 -0.02291 -0.02286 -0.13347 D23 2.84247 -0.00002 0.00000 -0.00074 -0.00074 2.84173 D24 -1.37432 -0.00010 0.00000 -0.00196 -0.00196 -1.37628 D25 0.75129 0.00004 0.00000 -0.00141 -0.00141 0.74988 D26 0.15070 -0.00004 0.00000 0.16168 0.16165 0.31234 D27 -3.00161 0.00185 0.00000 0.14724 0.14727 -2.85434 D28 -1.11912 -0.00024 0.00000 -0.03390 -0.03390 -1.15302 D29 1.06516 -0.00062 0.00000 -0.03443 -0.03443 1.03074 D30 3.10541 -0.00013 0.00000 -0.03421 -0.03421 3.07120 Item Value Threshold Converged? Maximum Force 0.030152 0.000450 NO RMS Force 0.006619 0.000300 NO Maximum Displacement 1.003822 0.001800 NO RMS Displacement 0.219307 0.001200 NO Predicted change in Energy= 1.703841D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.183723 1.260424 0.062260 2 6 0 -2.288391 2.520807 -0.559525 3 6 0 -1.192229 2.551050 -1.442066 4 6 0 -0.241355 1.700073 -0.846478 5 6 0 -2.447980 -0.040453 -0.572032 6 1 0 -2.257013 1.214644 1.159006 7 1 0 -2.999102 3.280806 -0.287399 8 1 0 -1.092709 2.971662 -2.433223 9 8 0 -2.454164 -1.119160 -0.017873 10 8 0 -2.769303 0.098854 -1.902868 11 6 0 -2.951328 -1.130244 -2.660586 12 1 0 -3.490721 -0.785703 -3.549033 13 1 0 -1.960681 -1.524272 -2.911973 14 1 0 -3.529858 -1.858949 -2.082331 15 1 0 0.264844 1.963752 0.080958 16 6 0 0.550544 0.803242 -1.735620 17 8 0 1.287731 -0.217650 -1.162135 18 8 0 0.647626 0.883378 -2.937937 19 6 0 1.000180 -0.654664 0.186624 20 1 0 1.227308 0.134066 0.906127 21 1 0 -0.038671 -1.001145 0.254563 22 1 0 1.691529 -1.501717 0.304132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409304 0.000000 3 C 2.216252 1.407609 0.000000 4 C 2.189039 2.224028 1.408207 0.000000 5 C 1.471203 2.566257 3.008281 2.823818 0.000000 6 H 1.100145 2.158795 3.112125 2.884525 2.146679 7 H 2.206592 1.075528 2.265080 3.227453 3.378685 8 H 3.216533 2.267966 1.081301 2.204427 3.791257 9 O 2.396242 3.683778 4.134155 3.678476 1.212740 10 O 2.356666 2.810996 2.951738 3.173386 1.376147 11 C 3.703836 4.264283 4.258068 4.318060 2.408955 12 H 4.351587 4.616899 4.566868 4.903189 3.241179 13 H 4.080483 4.690850 4.399931 4.197471 2.813273 14 H 4.017690 4.800253 5.032150 5.000822 2.599690 15 H 2.547646 2.690639 2.188054 1.088991 3.435498 16 C 3.304180 3.520338 2.485611 1.490632 3.325193 17 O 3.966716 4.544330 3.727501 2.472935 3.786180 18 O 4.142449 4.118035 2.898936 2.414846 4.004216 19 C 3.717562 4.631960 4.211400 2.855433 3.583660 20 H 3.689977 4.494976 4.148492 2.771458 3.965243 21 H 3.122967 4.257714 4.102113 2.924030 2.722307 22 H 4.765029 5.724191 5.271640 3.912979 4.476437 6 7 8 9 10 6 H 0.000000 7 H 2.629032 0.000000 8 H 4.164952 2.886947 0.000000 9 O 2.621174 4.441767 4.941892 0.000000 10 O 3.298863 3.575942 3.368273 2.266291 0.000000 11 C 4.535401 5.009157 4.509079 2.689095 1.455319 12 H 5.262039 5.236070 4.594919 3.695231 2.003183 13 H 4.915521 5.572744 4.603912 2.963690 2.075260 14 H 4.644714 5.469968 5.421957 2.442620 2.107995 15 H 2.843082 3.538878 3.029841 4.111826 4.076696 16 C 4.053454 4.564609 2.808732 3.959110 3.397869 17 O 4.472625 5.601901 4.177782 4.015449 4.136228 18 O 5.033052 5.106039 2.764857 4.707232 3.655441 19 C 3.879323 5.630886 4.939030 3.491427 4.375245 20 H 3.656787 5.402687 4.958396 3.997197 4.885139 21 H 3.263247 5.233830 4.911047 2.433671 3.649775 22 H 4.868307 6.724913 5.937694 4.175740 5.227972 11 12 13 14 15 11 C 0.000000 12 H 1.094984 0.000000 13 H 1.095370 1.814484 0.000000 14 H 1.095485 1.817857 1.806276 0.000000 15 H 5.237617 5.902592 5.106556 5.804534 0.000000 16 C 4.105733 4.705851 3.620412 4.884379 2.174480 17 O 4.587789 5.371551 3.914253 5.172019 2.711105 18 O 4.133288 4.503907 3.549749 5.069891 3.229158 19 C 4.893588 5.842987 4.373125 5.207658 2.721762 20 H 5.637457 6.553946 5.243210 5.961008 2.225981 21 H 4.122904 5.141050 3.740954 4.287807 2.985443 22 H 5.521202 6.497328 4.866465 5.752018 3.754292 16 17 18 19 20 16 C 0.000000 17 O 1.383673 0.000000 18 O 1.208889 2.185285 0.000000 19 C 2.454116 1.446658 3.500393 0.000000 20 H 2.807959 2.098824 3.959082 1.091497 0.000000 21 H 2.750239 2.092902 3.770210 1.097213 1.820973 22 H 3.282571 1.990432 4.158055 1.099668 1.803796 21 22 21 H 0.000000 22 H 1.801838 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.984237 0.961358 -1.179269 2 6 0 0.960372 2.198461 -0.504625 3 6 0 -0.113167 2.068025 0.396410 4 6 0 -0.975277 1.140815 -0.220109 5 6 0 1.406004 -0.326730 -0.607097 6 1 0 1.038734 0.969930 -2.278030 7 1 0 1.575526 3.044462 -0.754882 8 1 0 -0.237956 2.433012 1.406570 9 8 0 1.521099 -1.373792 -1.208056 10 8 0 1.738076 -0.207706 0.723069 11 6 0 2.072747 -1.438961 1.423040 12 1 0 2.589030 -1.073141 2.316695 13 1 0 1.138057 -1.952358 1.673263 14 1 0 2.716748 -2.072998 0.803890 15 1 0 -1.527526 1.384171 -1.126586 16 6 0 -1.642580 0.124078 0.641829 17 8 0 -2.272896 -0.948633 0.036402 18 8 0 -1.722305 0.142525 1.847946 19 6 0 -1.967110 -1.293776 -1.334799 20 1 0 -2.296459 -0.506375 -2.015163 21 1 0 -0.897684 -1.517729 -1.435047 22 1 0 -2.561608 -2.207760 -1.477885 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1188771 0.8051227 0.7195229 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 432.3851688845 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_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999257 -0.024982 -0.008778 -0.027993 Ang= -4.42 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) = -0.134150969459 A.U. after 17 cycles NFock= 16 Conv=0.31D-08 -V/T= 0.9966 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 0.007263974 0.003565794 0.016076044 2 6 0.009797801 0.005817307 -0.012468792 3 6 -0.015227262 0.005270519 0.001750044 4 6 0.003798044 -0.009731487 -0.005736196 5 6 0.005861085 -0.000938014 -0.005264826 6 1 -0.004741106 -0.001631868 -0.000296996 7 1 0.001658509 0.002306607 -0.001565101 8 1 -0.003042399 0.001387464 0.000405020 9 8 0.002346941 -0.001138600 -0.000021017 10 8 0.000685462 -0.000398942 0.001411298 11 6 -0.000372902 -0.000273201 0.000646971 12 1 -0.000033110 0.000088486 -0.000099239 13 1 -0.000068226 0.000102666 -0.000205560 14 1 -0.000116418 0.000022308 -0.000095470 15 1 -0.009179941 -0.005323404 0.006067175 16 6 0.001441327 0.001509263 -0.001795558 17 8 -0.001838205 -0.001916974 0.000336236 18 8 0.001338547 0.000642412 0.000877389 19 6 0.000558078 0.000367175 -0.000577468 20 1 -0.000062041 -0.000055100 0.000017410 21 1 -0.000123268 0.000226175 0.000486300 22 1 0.000055107 0.000101413 0.000052334 ------------------------------------------------------------------- Cartesian Forces: Max 0.016076044 RMS 0.004442255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018693931 RMS 0.005264557 Search for a saddle point. Step number 3 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.03269 0.00043 0.00214 0.00535 0.01205 Eigenvalues --- 0.01366 0.01510 0.01961 0.02437 0.02806 Eigenvalues --- 0.03701 0.04969 0.05377 0.05417 0.06005 Eigenvalues --- 0.06025 0.06034 0.06120 0.07253 0.08986 Eigenvalues --- 0.09234 0.11036 0.11163 0.11327 0.11375 Eigenvalues --- 0.13632 0.13975 0.14237 0.14382 0.14787 Eigenvalues --- 0.14913 0.15118 0.15819 0.17678 0.18897 Eigenvalues --- 0.21718 0.24219 0.25349 0.25832 0.25889 Eigenvalues --- 0.26129 0.26221 0.26681 0.27115 0.27317 Eigenvalues --- 0.27687 0.29352 0.30996 0.36283 0.36880 Eigenvalues --- 0.38197 0.39928 0.40842 0.50903 0.51878 Eigenvalues --- 0.65469 0.70858 0.89818 0.92052 1.27909 Eigenvectors required to have negative eigenvalues: D2 D1 D13 D15 D6 1 0.37443 0.37384 0.35028 0.33470 -0.27634 D5 D4 D3 D14 A4 1 -0.27192 0.21313 0.21254 0.17684 0.16723 RFO step: Lambda0=2.740287749D-03 Lambda=-9.56179433D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.23824260 RMS(Int)= 0.01070123 Iteration 2 RMS(Cart)= 0.02639488 RMS(Int)= 0.00023627 Iteration 3 RMS(Cart)= 0.00034067 RMS(Int)= 0.00016534 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00016534 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66320 0.00670 0.00000 0.04123 0.04123 2.70443 R2 2.78017 0.00231 0.00000 0.01520 0.01520 2.79537 R3 2.07897 0.00009 0.00000 -0.00103 -0.00103 2.07794 R4 2.66000 -0.01869 0.00000 -0.06790 -0.06790 2.59210 R5 2.03245 0.00014 0.00000 0.00111 0.00111 2.03357 R6 2.66113 0.00574 0.00000 0.04413 0.04413 2.70526 R7 2.04336 -0.00011 0.00000 -0.00059 -0.00059 2.04277 R8 2.05789 -0.00039 0.00000 0.00421 0.00421 2.06211 R9 2.81689 0.00056 0.00000 0.00760 0.00760 2.82449 R10 2.29175 0.00099 0.00000 0.00477 0.00477 2.29651 R11 2.60054 -0.00167 0.00000 -0.00821 -0.00821 2.59233 R12 2.75015 0.00000 0.00000 0.00068 0.00068 2.75083 R13 2.06922 0.00012 0.00000 0.00146 0.00146 2.07068 R14 2.06995 -0.00005 0.00000 -0.00061 -0.00061 2.06934 R15 2.07017 0.00000 0.00000 -0.00042 -0.00042 2.06974 R16 2.61476 0.00032 0.00000 0.00114 0.00114 2.61590 R17 2.28447 -0.00072 0.00000 -0.00113 -0.00113 2.28334 R18 2.73379 -0.00030 0.00000 -0.00595 -0.00595 2.72784 R19 2.06263 -0.00004 0.00000 0.00079 0.00079 2.06342 R20 2.07343 0.00008 0.00000 -0.00436 -0.00436 2.06907 R21 2.07807 -0.00004 0.00000 0.00123 0.00123 2.07930 A1 2.19843 0.00020 0.00000 -0.00321 -0.00375 2.19468 A2 2.06247 0.00140 0.00000 0.00138 0.00073 2.06321 A3 1.96172 -0.00040 0.00000 -0.01824 -0.01876 1.94296 A4 1.81110 -0.01357 0.00000 -0.00277 -0.00295 1.80815 A5 2.17658 0.00801 0.00000 0.02370 0.02344 2.20002 A6 2.28902 0.00483 0.00000 -0.02470 -0.02481 2.26421 A7 1.82108 -0.01729 0.00000 -0.00420 -0.00423 1.81684 A8 2.28464 0.00680 0.00000 -0.00288 -0.00291 2.28173 A9 2.16590 0.00949 0.00000 0.00498 0.00495 2.17085 A10 2.12675 -0.00063 0.00000 0.02639 0.02622 2.15297 A11 2.06010 0.00187 0.00000 -0.03135 -0.03140 2.02870 A12 1.98967 0.00129 0.00000 -0.00438 -0.00436 1.98531 A13 2.20236 -0.00028 0.00000 -0.02125 -0.02125 2.18111 A14 1.94913 0.00054 0.00000 0.02228 0.02228 1.97141 A15 2.13029 -0.00022 0.00000 -0.00113 -0.00113 2.12915 A16 2.03445 0.00009 0.00000 0.00138 0.00138 2.03584 A17 1.79089 -0.00019 0.00000 -0.00335 -0.00335 1.78754 A18 1.88618 0.00011 0.00000 0.00132 0.00132 1.88749 A19 1.93159 0.00014 0.00000 0.00089 0.00089 1.93247 A20 1.95248 -0.00014 0.00000 -0.00264 -0.00264 1.94984 A21 1.95783 -0.00007 0.00000 -0.00028 -0.00028 1.95755 A22 1.93850 0.00013 0.00000 0.00361 0.00361 1.94211 A23 2.07113 -0.00114 0.00000 0.01520 0.01516 2.08628 A24 2.20934 0.00092 0.00000 -0.00686 -0.00691 2.20243 A25 2.00241 0.00023 0.00000 -0.00875 -0.00879 1.99361 A26 2.09833 -0.00011 0.00000 0.01996 0.01996 2.11829 A27 1.93363 -0.00014 0.00000 -0.00438 -0.00440 1.92923 A28 1.91912 0.00065 0.00000 0.01853 0.01852 1.93763 A29 1.77966 0.00001 0.00000 -0.00180 -0.00181 1.77785 A30 1.96535 -0.00041 0.00000 -0.00356 -0.00358 1.96176 A31 1.93409 -0.00013 0.00000 -0.00390 -0.00392 1.93017 A32 1.92345 0.00008 0.00000 -0.00447 -0.00449 1.91897 D1 -1.24556 0.00560 0.00000 -0.14300 -0.14340 -1.38896 D2 2.00652 0.01174 0.00000 -0.10888 -0.10865 1.89787 D3 2.29216 0.00189 0.00000 -0.07606 -0.07629 2.21587 D4 -0.73894 0.00804 0.00000 -0.04194 -0.04155 -0.78048 D5 -3.04138 -0.00364 0.00000 0.19522 0.19503 -2.84635 D6 0.04383 -0.00293 0.00000 0.19328 0.19309 0.23692 D7 -0.27654 0.00023 0.00000 0.13516 0.13536 -0.14118 D8 2.80867 0.00094 0.00000 0.13322 0.13342 2.94209 D9 -0.47659 0.01802 0.00000 0.20366 0.20333 -0.27327 D10 2.50340 0.01143 0.00000 0.18958 0.18929 2.69269 D11 2.54432 0.01146 0.00000 0.17097 0.17126 2.71559 D12 -0.75887 0.00488 0.00000 0.15690 0.15723 -0.60164 D13 -1.20092 0.00638 0.00000 -0.04183 -0.04198 -1.24291 D14 2.44942 0.00037 0.00000 -0.01921 -0.01909 2.43033 D15 2.08806 0.01245 0.00000 -0.02814 -0.02825 2.05981 D16 -0.54478 0.00645 0.00000 -0.00552 -0.00536 -0.55014 D17 -2.91942 0.00405 0.00000 0.04264 0.04281 -2.87661 D18 0.25056 0.00346 0.00000 0.06141 0.06157 0.31213 D19 0.69217 -0.00093 0.00000 0.05392 0.05375 0.74593 D20 -2.42104 -0.00152 0.00000 0.07269 0.07252 -2.34852 D21 3.06182 0.00046 0.00000 0.02409 0.02410 3.08592 D22 -0.13347 0.00113 0.00000 0.02145 0.02144 -0.11202 D23 2.84173 -0.00001 0.00000 -0.00283 -0.00283 2.83891 D24 -1.37628 -0.00022 0.00000 -0.00690 -0.00691 -1.38318 D25 0.74988 0.00011 0.00000 -0.00104 -0.00104 0.74884 D26 0.31234 -0.00153 0.00000 -0.12829 -0.12828 0.18406 D27 -2.85434 -0.00099 0.00000 -0.14491 -0.14491 -2.99926 D28 -1.15302 -0.00014 0.00000 0.00603 0.00603 -1.14698 D29 1.03074 -0.00031 0.00000 0.01167 0.01167 1.04240 D30 3.07120 0.00006 0.00000 0.01346 0.01346 3.08466 Item Value Threshold Converged? Maximum Force 0.018694 0.000450 NO RMS Force 0.005265 0.000300 NO Maximum Displacement 0.680975 0.001800 NO RMS Displacement 0.251303 0.001200 NO Predicted change in Energy=-4.618576D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.170561 1.364118 0.068657 2 6 0 -2.329565 2.605188 -0.626021 3 6 0 -1.190608 2.698358 -1.384701 4 6 0 -0.307502 1.730262 -0.808263 5 6 0 -2.425886 0.020039 -0.493860 6 1 0 -2.270351 1.364840 1.163720 7 1 0 -3.100628 3.335010 -0.450383 8 1 0 -1.000856 3.222689 -2.310772 9 8 0 -2.572508 -0.992882 0.161392 10 8 0 -2.557292 0.027695 -1.859330 11 6 0 -2.739354 -1.264243 -2.504889 12 1 0 -3.130364 -0.982869 -3.489074 13 1 0 -1.760099 -1.748357 -2.581210 14 1 0 -3.445727 -1.883030 -1.941209 15 1 0 0.165248 1.855139 0.167274 16 6 0 0.499410 0.917457 -1.768592 17 8 0 1.128143 -0.234250 -1.327588 18 8 0 0.711420 1.185322 -2.927588 19 6 0 0.845885 -0.793522 -0.027101 20 1 0 1.180663 -0.116827 0.761753 21 1 0 -0.213699 -1.052705 0.067355 22 1 0 1.456765 -1.708632 -0.036977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.431123 0.000000 3 C 2.202897 1.371678 0.000000 4 C 2.091421 2.210758 1.431561 0.000000 5 C 1.479245 2.590317 3.081056 2.740669 0.000000 6 H 1.099601 2.178335 3.072225 2.806248 2.140152 7 H 2.240277 1.076116 2.219561 3.241118 3.383224 8 H 3.237928 2.232748 1.080988 2.228365 3.948272 9 O 2.392825 3.691226 4.233829 3.672329 1.215261 10 O 2.377545 2.866423 3.037358 3.010820 1.371800 11 C 3.722223 4.320945 4.399505 4.214203 2.406633 12 H 4.368869 4.659667 4.662882 4.745143 3.236267 13 H 4.108257 4.806288 4.639960 4.165834 2.815586 14 H 4.026112 4.808288 5.136573 4.918120 2.599339 15 H 2.388898 2.723231 2.226655 1.091219 3.243250 16 C 3.271656 3.486689 2.484983 1.494653 3.314764 17 O 3.922465 4.528836 3.738992 2.487988 3.659356 18 O 4.161162 4.069499 2.878800 2.413855 4.138068 19 C 3.709923 4.689714 4.264224 2.882707 3.403561 20 H 3.728845 4.653707 4.260922 2.844525 3.821321 21 H 3.109718 4.282270 4.139238 2.918975 2.521807 22 H 4.755045 5.769950 5.314745 3.941258 4.274579 6 7 8 9 10 6 H 0.000000 7 H 2.678853 0.000000 8 H 4.139482 2.807616 0.000000 9 O 2.579693 4.402707 5.133490 0.000000 10 O 3.318000 3.635751 3.582497 2.263874 0.000000 11 C 4.537702 5.050213 4.815872 2.685243 1.455677 12 H 5.282031 5.280020 4.859004 3.692859 2.001428 13 H 4.896617 5.672571 5.035959 2.958482 2.076292 14 H 4.644432 5.437794 5.672948 2.444546 2.108765 15 H 2.676834 3.638332 3.061160 3.950515 3.854725 16 C 4.058347 4.532384 2.803364 4.100111 3.184861 17 O 4.507046 5.602822 4.177286 4.060467 3.732800 18 O 5.065766 5.028858 2.731889 5.007050 3.628464 19 C 3.973350 5.727033 4.975496 3.429385 3.951338 20 H 3.777091 5.631510 5.035057 3.900538 4.567633 21 H 3.358029 5.277732 4.955209 2.361440 3.220529 22 H 4.977882 6.810218 5.960535 4.097156 4.737980 11 12 13 14 15 11 C 0.000000 12 H 1.095756 0.000000 13 H 1.095048 1.813234 0.000000 14 H 1.095260 1.818140 1.808060 0.000000 15 H 5.030677 5.681921 4.924054 5.608810 0.000000 16 C 3.973857 4.443710 3.587798 4.841139 2.176806 17 O 4.171865 4.833977 3.493713 4.900540 2.743597 18 O 4.252868 4.446979 3.851605 5.260190 3.213274 19 C 4.383486 5.275573 3.771781 4.823771 2.741615 20 H 5.230110 6.115923 4.741874 5.641716 2.296328 21 H 3.611111 4.600000 3.144866 3.894839 2.934134 22 H 4.888301 5.786662 4.101574 5.262218 3.796077 16 17 18 19 20 16 C 0.000000 17 O 1.384276 0.000000 18 O 1.208293 2.179185 0.000000 19 C 2.465823 1.443510 3.513791 0.000000 20 H 2.817178 2.093296 3.940434 1.091917 0.000000 21 H 2.785815 2.101493 3.851532 1.094904 1.817224 22 H 3.288064 1.986824 4.157661 1.100318 1.802234 21 22 21 H 0.000000 22 H 1.797659 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 1.061850 1.088479 -1.018169 2 6 0 0.867655 2.314297 -0.305586 3 6 0 -0.366159 2.158890 0.273251 4 6 0 -0.945167 1.055167 -0.430959 5 6 0 1.492961 -0.196542 -0.425691 6 1 0 1.319556 1.143002 -2.085753 7 1 0 1.496001 3.186083 -0.362112 8 1 0 -0.790267 2.606676 1.161033 9 8 0 1.932286 -1.140139 -1.052969 10 8 0 1.417839 -0.206055 0.944018 11 6 0 1.755398 -1.456912 1.607650 12 1 0 1.933686 -1.135380 2.639886 13 1 0 0.891207 -2.125517 1.535041 14 1 0 2.645530 -1.907480 1.155712 15 1 0 -1.284478 1.115549 -1.466324 16 6 0 -1.707275 0.070463 0.395805 17 8 0 -2.023313 -1.167667 -0.136523 18 8 0 -2.136384 0.255225 1.510122 19 6 0 -1.447537 -1.619869 -1.380595 20 1 0 -1.790021 -0.997455 -2.209804 21 1 0 -0.355473 -1.663511 -1.314963 22 1 0 -1.859533 -2.636718 -1.464128 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0994911 0.8642382 0.7176449 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.3475109042 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_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995948 0.009382 0.080669 -0.038634 Ang= 10.32 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) = -0.140196310726 A.U. after 17 cycles NFock= 16 Conv=0.35D-08 -V/T= 0.9965 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 0.023013782 -0.007137866 0.000200112 2 6 0.002368414 0.013554535 -0.005233829 3 6 -0.009678954 0.006079199 -0.007012200 4 6 -0.009274010 -0.015297516 0.011185759 5 6 -0.004560796 0.001121183 -0.001378914 6 1 0.000156226 -0.000169613 -0.000195445 7 1 -0.001729888 -0.001282029 -0.001237569 8 1 0.000229201 0.002830420 0.001629228 9 8 0.003881086 -0.000118747 -0.001534648 10 8 0.000688906 -0.000008990 0.000585699 11 6 -0.000144287 -0.000043466 0.000078121 12 1 -0.000079749 0.000046728 -0.000079582 13 1 -0.000102964 0.000027377 -0.000030222 14 1 -0.000053014 -0.000004596 -0.000004881 15 1 -0.003194984 0.002447022 0.000493442 16 6 -0.001392416 -0.002825570 0.001238971 17 8 -0.001651491 -0.000856063 -0.000661769 18 8 0.000407847 0.000664061 0.001361893 19 6 0.000947265 0.000717463 0.000404312 20 1 -0.000068532 0.000124029 0.000141085 21 1 0.000037570 0.000101033 -0.000092451 22 1 0.000200790 0.000031405 0.000142889 ------------------------------------------------------------------- Cartesian Forces: Max 0.023013782 RMS 0.004795047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048418417 RMS 0.009737157 Search for a saddle point. Step number 4 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.08822 0.00043 0.00220 0.00563 0.01289 Eigenvalues --- 0.01492 0.01586 0.02191 0.02791 0.03464 Eigenvalues --- 0.04394 0.05257 0.05408 0.05974 0.06008 Eigenvalues --- 0.06026 0.06063 0.06138 0.08402 0.09170 Eigenvalues --- 0.09891 0.10999 0.11241 0.11339 0.11432 Eigenvalues --- 0.13677 0.13982 0.14238 0.14381 0.14788 Eigenvalues --- 0.14912 0.15168 0.15802 0.17682 0.18896 Eigenvalues --- 0.21718 0.24217 0.25349 0.25831 0.25870 Eigenvalues --- 0.26128 0.26221 0.26681 0.27112 0.27319 Eigenvalues --- 0.27687 0.29369 0.31006 0.36281 0.36815 Eigenvalues --- 0.38019 0.39844 0.40801 0.50908 0.51848 Eigenvalues --- 0.65424 0.70845 0.89817 0.92052 1.27781 Eigenvectors required to have negative eigenvalues: D2 D1 D6 D5 D15 1 0.37609 0.35843 -0.30484 -0.29643 0.28261 D13 A4 D4 A7 D3 1 0.25788 0.20948 0.20705 0.19079 0.18938 RFO step: Lambda0=1.074679616D-02 Lambda=-1.21859035D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12039345 RMS(Int)= 0.00401382 Iteration 2 RMS(Cart)= 0.00814851 RMS(Int)= 0.00020526 Iteration 3 RMS(Cart)= 0.00002837 RMS(Int)= 0.00020479 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020479 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70443 0.00684 0.00000 -0.01069 -0.01069 2.69374 R2 2.79537 0.00004 0.00000 0.00199 0.00199 2.79736 R3 2.07794 -0.00021 0.00000 -0.00205 -0.00205 2.07589 R4 2.59210 -0.02475 0.00000 0.02140 0.02140 2.61349 R5 2.03357 0.00017 0.00000 -0.00077 -0.00077 2.03279 R6 2.70526 0.00717 0.00000 -0.00925 -0.00925 2.69601 R7 2.04277 0.00002 0.00000 -0.00203 -0.00203 2.04075 R8 2.06211 -0.00066 0.00000 0.00013 0.00013 2.06224 R9 2.82449 -0.00134 0.00000 -0.00743 -0.00743 2.81706 R10 2.29651 -0.00120 0.00000 -0.00161 -0.00161 2.29491 R11 2.59233 -0.00058 0.00000 0.00143 0.00143 2.59376 R12 2.75083 0.00004 0.00000 0.00002 0.00002 2.75085 R13 2.07068 0.00011 0.00000 0.00001 0.00001 2.07069 R14 2.06934 -0.00010 0.00000 0.00006 0.00006 2.06940 R15 2.06974 0.00003 0.00000 -0.00006 -0.00006 2.06968 R16 2.61590 -0.00036 0.00000 -0.00244 -0.00244 2.61346 R17 2.28334 -0.00109 0.00000 0.00104 0.00104 2.28439 R18 2.72784 -0.00006 0.00000 0.00025 0.00025 2.72808 R19 2.06342 0.00016 0.00000 0.00010 0.00010 2.06352 R20 2.06907 -0.00007 0.00000 0.00139 0.00139 2.07046 R21 2.07930 0.00008 0.00000 -0.00016 -0.00016 2.07914 A1 2.19468 -0.00568 0.00000 0.00310 0.00274 2.19743 A2 2.06321 0.00342 0.00000 0.01229 0.01194 2.07515 A3 1.94296 0.00241 0.00000 0.00342 0.00303 1.94599 A4 1.80815 -0.04762 0.00000 -0.00680 -0.00696 1.80119 A5 2.20002 0.02247 0.00000 0.00634 0.00619 2.20621 A6 2.26421 0.02462 0.00000 0.00494 0.00478 2.26899 A7 1.81684 -0.04842 0.00000 -0.01179 -0.01204 1.80481 A8 2.28173 0.02297 0.00000 -0.00209 -0.00237 2.27936 A9 2.17085 0.02468 0.00000 0.02036 0.02014 2.19099 A10 2.15297 -0.00718 0.00000 -0.00799 -0.00894 2.14403 A11 2.02870 0.00752 0.00000 0.02241 0.02167 2.05037 A12 1.98531 0.00110 0.00000 0.01754 0.01687 2.00218 A13 2.18111 0.00142 0.00000 0.01027 0.01027 2.19138 A14 1.97141 -0.00087 0.00000 -0.00861 -0.00861 1.96279 A15 2.12915 -0.00044 0.00000 -0.00132 -0.00133 2.12782 A16 2.03584 0.00025 0.00000 0.00008 0.00008 2.03591 A17 1.78754 -0.00006 0.00000 0.00013 0.00013 1.78767 A18 1.88749 0.00008 0.00000 0.00039 0.00039 1.88788 A19 1.93247 -0.00001 0.00000 -0.00014 -0.00014 1.93233 A20 1.94984 0.00000 0.00000 0.00068 0.00068 1.95052 A21 1.95755 -0.00004 0.00000 -0.00025 -0.00025 1.95730 A22 1.94211 0.00002 0.00000 -0.00071 -0.00071 1.94140 A23 2.08628 -0.00063 0.00000 0.00499 0.00499 2.09127 A24 2.20243 -0.00018 0.00000 -0.00396 -0.00397 2.19846 A25 1.99361 0.00078 0.00000 -0.00074 -0.00074 1.99287 A26 2.11829 -0.00058 0.00000 0.00214 0.00214 2.12043 A27 1.92923 0.00003 0.00000 -0.00081 -0.00081 1.92843 A28 1.93763 -0.00020 0.00000 -0.00165 -0.00165 1.93598 A29 1.77785 0.00016 0.00000 -0.00005 -0.00005 1.77780 A30 1.96176 -0.00005 0.00000 0.00175 0.00175 1.96352 A31 1.93017 -0.00008 0.00000 -0.00022 -0.00022 1.92995 A32 1.91897 0.00016 0.00000 0.00077 0.00077 1.91974 D1 -1.38896 -0.00054 0.00000 0.14486 0.14495 -1.24401 D2 1.89787 0.00191 0.00000 0.11478 0.11485 2.01272 D3 2.21587 -0.00174 0.00000 0.09369 0.09362 2.30949 D4 -0.78048 0.00071 0.00000 0.06361 0.06352 -0.71697 D5 -2.84635 -0.00365 0.00000 -0.15253 -0.15251 -2.99886 D6 0.23692 -0.00133 0.00000 -0.14605 -0.14602 0.09090 D7 -0.14118 -0.00212 0.00000 -0.10230 -0.10233 -0.24351 D8 2.94209 0.00020 0.00000 -0.09582 -0.09584 2.84625 D9 -0.27327 0.00667 0.00000 -0.08500 -0.08487 -0.35813 D10 2.69269 0.00261 0.00000 -0.04201 -0.04215 2.65054 D11 2.71559 0.00346 0.00000 -0.05327 -0.05313 2.66246 D12 -0.60164 -0.00060 0.00000 -0.01027 -0.01041 -0.61205 D13 -1.24291 -0.00090 0.00000 0.14879 0.14877 -1.09414 D14 2.43033 -0.00460 0.00000 0.07535 0.07570 2.50603 D15 2.05981 0.00235 0.00000 0.11197 0.11162 2.17143 D16 -0.55014 -0.00135 0.00000 0.03853 0.03855 -0.51159 D17 -2.87661 -0.00032 0.00000 0.00356 0.00393 -2.87268 D18 0.31213 0.00039 0.00000 -0.00458 -0.00421 0.30793 D19 0.74593 -0.00089 0.00000 -0.05483 -0.05520 0.69072 D20 -2.34852 -0.00018 0.00000 -0.06297 -0.06334 -2.41185 D21 3.08592 -0.00065 0.00000 0.01487 0.01489 3.10081 D22 -0.11202 0.00166 0.00000 0.02158 0.02157 -0.09046 D23 2.83891 -0.00005 0.00000 -0.00121 -0.00121 2.83770 D24 -1.38318 -0.00004 0.00000 -0.00021 -0.00021 -1.38339 D25 0.74884 0.00003 0.00000 -0.00092 -0.00092 0.74792 D26 0.18406 -0.00130 0.00000 -0.08015 -0.08015 0.10391 D27 -2.99926 -0.00195 0.00000 -0.07305 -0.07304 -3.07230 D28 -1.14698 0.00026 0.00000 0.01664 0.01664 -1.13034 D29 1.04240 0.00007 0.00000 0.01712 0.01712 1.05952 D30 3.08466 0.00025 0.00000 0.01727 0.01727 3.10192 Item Value Threshold Converged? Maximum Force 0.048418 0.000450 NO RMS Force 0.009737 0.000300 NO Maximum Displacement 0.318023 0.001800 NO RMS Displacement 0.115671 0.001200 NO Predicted change in Energy=-6.192003D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.185414 1.350399 0.077674 2 6 0 -2.319640 2.600270 -0.594460 3 6 0 -1.222031 2.626084 -1.435459 4 6 0 -0.329803 1.682984 -0.843960 5 6 0 -2.393065 0.014194 -0.524586 6 1 0 -2.294617 1.320842 1.170347 7 1 0 -3.046261 3.364535 -0.382170 8 1 0 -1.077112 3.115895 -2.386933 9 8 0 -2.414868 -1.037941 0.081496 10 8 0 -2.630542 0.078804 -1.874900 11 6 0 -2.795779 -1.189378 -2.570192 12 1 0 -3.277161 -0.884208 -3.506053 13 1 0 -1.802036 -1.615009 -2.744879 14 1 0 -3.422800 -1.872136 -1.986917 15 1 0 0.090019 1.811433 0.155121 16 6 0 0.491834 0.843916 -1.762180 17 8 0 1.124568 -0.286990 -1.279126 18 8 0 0.707210 1.071291 -2.929750 19 6 0 0.909775 -0.753008 0.070240 20 1 0 1.286170 -0.024026 0.790871 21 1 0 -0.144736 -1.000138 0.235646 22 1 0 1.518823 -1.669015 0.092764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425467 0.000000 3 C 2.201147 1.383001 0.000000 4 C 2.098407 2.205247 1.426667 0.000000 5 C 1.480298 2.588062 3.003827 2.672809 0.000000 6 H 1.098514 2.179932 3.105531 2.837089 2.142387 7 H 2.238137 1.075707 2.232161 3.228004 3.416392 8 H 3.227940 2.241140 1.079917 2.234384 3.849756 9 O 2.399340 3.701697 4.141145 3.550689 1.214412 10 O 2.372264 2.844992 2.943747 2.988248 1.372558 11 C 3.719436 4.300193 4.280426 4.160695 2.407336 12 H 4.362164 4.640669 4.564326 4.729074 3.236958 13 H 4.111864 4.760335 4.476366 4.081387 2.816614 14 H 4.022237 4.812309 5.038003 4.848903 2.599424 15 H 2.322961 2.643973 2.216997 1.091289 3.139710 16 C 3.287742 3.514647 2.494034 1.490722 3.246955 17 O 3.934200 4.546164 3.743924 2.487039 3.610232 18 O 4.182078 4.117425 2.893486 2.408337 4.063739 19 C 3.742269 4.702703 4.269659 2.882078 3.442552 20 H 3.801262 4.669897 4.274424 2.863202 3.907512 21 H 3.116785 4.287449 4.135533 2.898093 2.581047 22 H 4.778960 5.782116 5.319362 3.940909 4.303159 6 7 8 9 10 6 H 0.000000 7 H 2.674315 0.000000 8 H 4.166387 2.821072 0.000000 9 O 2.600752 4.471626 5.013689 0.000000 10 O 3.305908 3.632780 3.449528 2.262988 0.000000 11 C 4.532549 5.058488 4.639264 2.683184 1.455686 12 H 5.262732 5.278615 4.700369 3.692924 2.001542 13 H 4.918419 5.650340 4.799488 2.949061 2.076605 14 H 4.629926 5.489965 5.526546 2.447476 2.108646 15 H 2.637775 3.540772 3.086399 3.794576 3.811094 16 C 4.073265 4.558077 2.830865 3.922938 3.216727 17 O 4.502873 5.615512 4.201697 3.865595 3.819633 18 O 5.087636 5.083078 2.767465 4.823260 3.638451 19 C 3.972306 5.727919 4.995380 3.336850 4.124236 20 H 3.843788 5.623907 5.053973 3.902424 4.738938 21 H 3.298879 5.277397 4.968799 2.275674 3.434785 22 H 4.964147 6.811914 5.981901 3.984006 4.913634 11 12 13 14 15 11 C 0.000000 12 H 1.095761 0.000000 13 H 1.095081 1.813684 0.000000 14 H 1.095228 1.817962 1.807622 0.000000 15 H 4.975945 5.657613 4.871383 5.522400 0.000000 16 C 3.949122 4.498092 3.503405 4.769885 2.184855 17 O 4.224959 4.969014 3.532291 4.867464 2.744218 18 O 4.184596 4.475636 3.680584 5.158457 3.231898 19 C 4.570933 5.507950 4.002731 4.924992 2.693614 20 H 5.414526 6.326726 4.956790 5.771136 2.281198 21 H 3.864786 4.881172 3.465290 4.055351 2.822503 22 H 5.092855 6.047220 4.368436 5.365255 3.762829 16 17 18 19 20 16 C 0.000000 17 O 1.382983 0.000000 18 O 1.208845 2.177998 0.000000 19 C 2.466293 1.443639 3.516964 0.000000 20 H 2.811115 2.092881 3.921471 1.091969 0.000000 21 H 2.792322 2.101010 3.877675 1.095640 1.818945 22 H 3.287909 1.986834 4.159757 1.100234 1.802073 21 22 21 H 0.000000 22 H 1.798677 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 1.135477 0.945554 -1.118857 2 6 0 1.113714 2.201263 -0.444558 3 6 0 -0.049554 2.139339 0.300871 4 6 0 -0.811680 1.129545 -0.358568 5 6 0 1.396102 -0.370871 -0.494052 6 1 0 1.338470 0.926093 -2.198277 7 1 0 1.793235 3.020737 -0.599022 8 1 0 -0.312340 2.614981 1.234107 9 8 0 1.551715 -1.417235 -1.090462 10 8 0 1.512975 -0.289445 0.871095 11 6 0 1.718267 -1.541523 1.584662 12 1 0 2.093451 -1.200519 2.556076 13 1 0 0.749926 -2.044443 1.677336 14 1 0 2.444055 -2.171946 1.059951 15 1 0 -1.154513 1.225745 -1.390132 16 6 0 -1.639257 0.227108 0.491712 17 8 0 -2.137990 -0.949573 -0.036804 18 8 0 -1.969606 0.435299 1.635754 19 6 0 -1.774099 -1.395478 -1.360755 20 1 0 -2.144557 -0.697546 -2.114445 21 1 0 -0.693223 -1.558439 -1.435437 22 1 0 -2.305075 -2.356647 -1.429548 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0973738 0.8633617 0.7344838 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 435.0471700650 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_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997739 0.007414 -0.031922 0.058677 Ang= 7.71 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) = -0.141195223859 A.U. after 16 cycles NFock= 15 Conv=0.54D-08 -V/T= 0.9964 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 0.009482011 -0.003335669 0.002917782 2 6 0.000873479 0.004686160 -0.004652464 3 6 -0.003423108 0.003817939 -0.001067303 4 6 -0.004087753 -0.008098235 0.003637549 5 6 -0.002303498 0.001695891 -0.001860535 6 1 -0.001048173 -0.000094240 -0.000161143 7 1 -0.000587864 -0.000686112 -0.000414220 8 1 0.000276036 0.001125238 0.000821670 9 8 0.002763538 -0.000141394 -0.000218715 10 8 -0.000666838 -0.000136664 0.000303440 11 6 -0.000126166 -0.000048639 -0.000031876 12 1 -0.000001944 0.000021317 0.000018069 13 1 0.000024528 -0.000020870 0.000017251 14 1 0.000023782 -0.000001649 0.000012388 15 1 -0.001170566 0.001613127 -0.000006554 16 6 0.000681300 -0.000518562 0.000452290 17 8 -0.001177734 -0.000450646 -0.000614820 18 8 0.000052243 0.000064866 0.000350338 19 6 0.000636974 0.000564110 0.000470631 20 1 -0.000046779 0.000047041 0.000030084 21 1 -0.000266031 -0.000109720 -0.000060468 22 1 0.000092561 0.000006711 0.000056607 ------------------------------------------------------------------- Cartesian Forces: Max 0.009482011 RMS 0.002163736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017507594 RMS 0.003658099 Search for a saddle point. Step number 5 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.07369 0.00043 0.00273 0.00644 0.01023 Eigenvalues --- 0.01439 0.01924 0.02349 0.02794 0.03689 Eigenvalues --- 0.04495 0.05167 0.05418 0.05871 0.06006 Eigenvalues --- 0.06027 0.06044 0.06124 0.08468 0.09158 Eigenvalues --- 0.09962 0.11009 0.11280 0.11353 0.11488 Eigenvalues --- 0.13670 0.13973 0.14240 0.14382 0.14792 Eigenvalues --- 0.14912 0.15138 0.15798 0.17685 0.18897 Eigenvalues --- 0.21715 0.24216 0.25349 0.25690 0.25832 Eigenvalues --- 0.26123 0.26221 0.26683 0.27110 0.27305 Eigenvalues --- 0.27687 0.28961 0.30955 0.36266 0.36645 Eigenvalues --- 0.37727 0.39660 0.40774 0.50777 0.51420 Eigenvalues --- 0.65183 0.70822 0.89814 0.92052 1.25900 Eigenvectors required to have negative eigenvalues: D2 D1 D6 D5 D27 1 0.37252 0.33462 -0.30018 -0.28651 0.26551 D15 D26 D4 A4 D13 1 0.24221 0.22611 0.20531 0.20301 0.19297 RFO step: Lambda0=1.583614052D-03 Lambda=-3.50999634D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11020576 RMS(Int)= 0.00485996 Iteration 2 RMS(Cart)= 0.00761694 RMS(Int)= 0.00002611 Iteration 3 RMS(Cart)= 0.00003467 RMS(Int)= 0.00002171 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69374 0.00305 0.00000 0.00103 0.00103 2.69477 R2 2.79736 -0.00048 0.00000 0.00102 0.00102 2.79838 R3 2.07589 -0.00005 0.00000 -0.00339 -0.00339 2.07250 R4 2.61349 -0.00920 0.00000 0.00213 0.00213 2.61562 R5 2.03279 -0.00017 0.00000 -0.00042 -0.00042 2.03237 R6 2.69601 0.00303 0.00000 0.00082 0.00082 2.69683 R7 2.04075 -0.00018 0.00000 -0.00068 -0.00068 2.04007 R8 2.06224 -0.00027 0.00000 0.00225 0.00225 2.06449 R9 2.81706 -0.00021 0.00000 -0.00344 -0.00344 2.81362 R10 2.29491 -0.00004 0.00000 0.00102 0.00102 2.29592 R11 2.59376 -0.00019 0.00000 -0.00092 -0.00092 2.59283 R12 2.75085 0.00004 0.00000 0.00128 0.00128 2.75213 R13 2.07069 -0.00001 0.00000 -0.00059 -0.00059 2.07009 R14 2.06940 0.00003 0.00000 0.00050 0.00050 2.06990 R15 2.06968 -0.00001 0.00000 -0.00005 -0.00005 2.06963 R16 2.61346 -0.00044 0.00000 -0.00565 -0.00565 2.60780 R17 2.28439 -0.00032 0.00000 0.00189 0.00189 2.28628 R18 2.72808 0.00024 0.00000 0.00183 0.00183 2.72991 R19 2.06352 0.00004 0.00000 -0.00088 -0.00088 2.06265 R20 2.07046 0.00027 0.00000 0.00335 0.00335 2.07380 R21 2.07914 0.00005 0.00000 -0.00021 -0.00021 2.07893 A1 2.19743 -0.00312 0.00000 -0.01549 -0.01549 2.18194 A2 2.07515 0.00200 0.00000 0.01391 0.01392 2.08907 A3 1.94599 0.00113 0.00000 0.00439 0.00439 1.95038 A4 1.80119 -0.01751 0.00000 0.00263 0.00262 1.80382 A5 2.20621 0.00801 0.00000 -0.00446 -0.00447 2.20173 A6 2.26899 0.00921 0.00000 0.00274 0.00273 2.27172 A7 1.80481 -0.01735 0.00000 0.00140 0.00134 1.80614 A8 2.27936 0.00839 0.00000 -0.00393 -0.00401 2.27535 A9 2.19099 0.00862 0.00000 0.00511 0.00504 2.19603 A10 2.14403 -0.00355 0.00000 -0.02606 -0.02607 2.11796 A11 2.05037 0.00336 0.00000 0.01135 0.01136 2.06173 A12 2.00218 0.00051 0.00000 0.01429 0.01431 2.01649 A13 2.19138 -0.00051 0.00000 0.00363 0.00363 2.19501 A14 1.96279 0.00061 0.00000 -0.00332 -0.00333 1.95947 A15 2.12782 -0.00005 0.00000 -0.00015 -0.00015 2.12767 A16 2.03591 -0.00006 0.00000 -0.00238 -0.00238 2.03353 A17 1.78767 -0.00003 0.00000 -0.00029 -0.00029 1.78738 A18 1.88788 0.00000 0.00000 -0.00028 -0.00029 1.88759 A19 1.93233 -0.00001 0.00000 -0.00025 -0.00025 1.93208 A20 1.95052 0.00003 0.00000 0.00171 0.00171 1.95223 A21 1.95730 0.00002 0.00000 0.00096 0.00096 1.95826 A22 1.94140 -0.00002 0.00000 -0.00176 -0.00176 1.93964 A23 2.09127 -0.00084 0.00000 0.00900 0.00896 2.10023 A24 2.19846 0.00038 0.00000 -0.00735 -0.00739 2.19107 A25 1.99287 0.00046 0.00000 -0.00111 -0.00115 1.99172 A26 2.12043 -0.00069 0.00000 0.00374 0.00374 2.12417 A27 1.92843 0.00003 0.00000 0.00021 0.00021 1.92864 A28 1.93598 -0.00014 0.00000 -0.00342 -0.00342 1.93256 A29 1.77780 0.00006 0.00000 -0.00094 -0.00094 1.77686 A30 1.96352 0.00004 0.00000 0.00357 0.00357 1.96709 A31 1.92995 -0.00002 0.00000 0.00081 0.00081 1.93076 A32 1.91974 0.00003 0.00000 -0.00072 -0.00073 1.91901 D1 -1.24401 -0.00083 0.00000 0.04553 0.04552 -1.19849 D2 2.01272 0.00127 0.00000 0.03754 0.03755 2.05028 D3 2.30949 -0.00120 0.00000 0.03540 0.03538 2.34487 D4 -0.71697 0.00090 0.00000 0.02741 0.02742 -0.68955 D5 -2.99886 -0.00260 0.00000 -0.19384 -0.19383 3.09049 D6 0.09090 -0.00154 0.00000 -0.19044 -0.19043 -0.09953 D7 -0.24351 -0.00199 0.00000 -0.18199 -0.18200 -0.42551 D8 2.84625 -0.00093 0.00000 -0.17859 -0.17860 2.66765 D9 -0.35813 0.00496 0.00000 0.02837 0.02840 -0.32974 D10 2.65054 0.00240 0.00000 0.05012 0.05008 2.70062 D11 2.66246 0.00253 0.00000 0.03609 0.03614 2.69860 D12 -0.61205 -0.00003 0.00000 0.05784 0.05782 -0.55423 D13 -1.09414 -0.00107 0.00000 0.03888 0.03890 -1.05524 D14 2.50603 -0.00210 0.00000 0.03573 0.03579 2.54181 D15 2.17143 0.00119 0.00000 0.01949 0.01943 2.19085 D16 -0.51159 0.00016 0.00000 0.01633 0.01631 -0.49528 D17 -2.87268 -0.00005 0.00000 -0.01409 -0.01408 -2.88676 D18 0.30793 -0.00021 0.00000 -0.03217 -0.03213 0.27580 D19 0.69072 0.00014 0.00000 -0.00645 -0.00649 0.68423 D20 -2.41185 -0.00002 0.00000 -0.02453 -0.02454 -2.43640 D21 3.10081 -0.00040 0.00000 0.00482 0.00482 3.10563 D22 -0.09046 0.00060 0.00000 0.00821 0.00821 -0.08225 D23 2.83770 -0.00001 0.00000 -0.00038 -0.00038 2.83732 D24 -1.38339 0.00001 0.00000 0.00130 0.00130 -1.38209 D25 0.74792 -0.00002 0.00000 -0.00122 -0.00122 0.74670 D26 0.10391 -0.00077 0.00000 -0.14594 -0.14597 -0.04206 D27 -3.07230 -0.00062 0.00000 -0.13007 -0.13004 3.08084 D28 -1.13034 0.00017 0.00000 0.05244 0.05244 -1.07790 D29 1.05952 0.00014 0.00000 0.05473 0.05473 1.11425 D30 3.10192 0.00015 0.00000 0.05192 0.05192 -3.12934 Item Value Threshold Converged? Maximum Force 0.017508 0.000450 NO RMS Force 0.003658 0.000300 NO Maximum Displacement 0.404564 0.001800 NO RMS Displacement 0.108628 0.001200 NO Predicted change in Energy=-1.271500D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.221689 1.351637 0.060423 2 6 0 -2.324381 2.595428 -0.629465 3 6 0 -1.203313 2.604178 -1.441217 4 6 0 -0.349387 1.631689 -0.839802 5 6 0 -2.376083 0.018044 -0.564538 6 1 0 -2.392328 1.315229 1.143175 7 1 0 -3.055049 3.363354 -0.447595 8 1 0 -1.018484 3.117665 -2.372676 9 8 0 -2.242205 -1.049996 -0.001092 10 8 0 -2.757506 0.101249 -1.879896 11 6 0 -2.891696 -1.158184 -2.598794 12 1 0 -3.491247 -0.869766 -3.469056 13 1 0 -1.890071 -1.494876 -2.887176 14 1 0 -3.396308 -1.906313 -1.978204 15 1 0 0.004962 1.744054 0.187487 16 6 0 0.515306 0.809897 -1.730752 17 8 0 1.126242 -0.330541 -1.250614 18 8 0 0.769753 1.057450 -2.887342 19 6 0 0.995320 -0.738553 0.128978 20 1 0 1.413334 0.019953 0.793294 21 1 0 -0.048877 -0.979633 0.365289 22 1 0 1.606237 -1.653161 0.152163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426011 0.000000 3 C 2.204739 1.384128 0.000000 4 C 2.096271 2.207631 1.427103 0.000000 5 C 1.480839 2.578720 2.971876 2.605210 0.000000 6 H 1.096720 2.187643 3.123176 2.864604 2.144583 7 H 2.235973 1.075483 2.234403 3.236216 3.415519 8 H 3.238291 2.239839 1.079558 2.237301 3.836677 9 O 2.402508 3.700097 4.062788 3.387865 1.214950 10 O 2.369685 2.823491 2.978693 3.036953 1.372069 11 C 3.717465 4.276646 4.283222 4.164227 2.405736 12 H 4.359315 4.629516 4.627641 4.800161 3.235432 13 H 4.111076 4.692170 4.400532 4.042383 2.814210 14 H 4.018702 4.820144 5.044017 4.805949 2.596625 15 H 2.264534 2.611147 2.202820 1.092479 3.035462 16 C 3.315559 3.530548 2.501385 1.488902 3.216709 17 O 3.969532 4.566609 3.751764 2.489296 3.585874 18 O 4.210058 4.127595 2.894242 2.403049 4.046241 19 C 3.837022 4.765614 4.298063 2.892199 3.524167 20 H 3.940035 4.756872 4.303267 2.893421 4.025344 21 H 3.201386 4.352989 4.176109 2.891635 2.697374 22 H 4.867262 5.840480 5.343909 3.949519 4.377837 6 7 8 9 10 6 H 0.000000 7 H 2.676670 0.000000 8 H 4.182993 2.813164 0.000000 9 O 2.631762 4.509738 4.948868 0.000000 10 O 3.278118 3.575101 3.516504 2.262919 0.000000 11 C 4.513255 5.009855 4.673643 2.679850 1.456363 12 H 5.220584 5.219080 4.818321 3.690442 2.001668 13 H 4.938894 5.559777 4.722278 2.941325 2.077178 14 H 4.596663 5.498055 5.572253 2.444218 2.109037 15 H 2.616149 3.519819 3.080370 3.590548 3.821532 16 C 4.119363 4.573190 2.844358 3.748972 3.351973 17 O 4.562798 5.636745 4.212956 3.664063 3.958022 18 O 5.129355 5.089073 2.776177 4.673720 3.790887 19 C 4.089349 5.793406 5.018375 3.255070 4.338726 20 H 4.035248 5.717043 5.053012 3.890862 4.954641 21 H 3.370944 5.344098 5.022394 2.224831 3.680466 22 H 5.077595 6.874061 6.002062 3.898436 5.123424 11 12 13 14 15 11 C 0.000000 12 H 1.095447 0.000000 13 H 1.095343 1.814694 0.000000 14 H 1.095199 1.818264 1.806726 0.000000 15 H 4.957517 5.694369 4.851326 5.439120 0.000000 16 C 4.029206 4.679256 3.526348 4.768621 2.193795 17 O 4.318148 5.151064 3.623831 4.844161 2.762127 18 O 4.289347 4.712608 3.686330 5.192926 3.242052 19 C 4.767150 5.752595 4.242014 5.009019 2.673493 20 H 5.606028 6.558517 5.172335 5.875743 2.307171 21 H 4.110874 5.154046 3.772797 4.189986 2.730015 22 H 5.295674 6.301689 4.635386 5.443161 3.755848 16 17 18 19 20 16 C 0.000000 17 O 1.379990 0.000000 18 O 1.209846 2.175427 0.000000 19 C 2.467125 1.444607 3.517769 0.000000 20 H 2.793076 2.093521 3.877845 1.091505 0.000000 21 H 2.813202 2.100802 3.924216 1.097410 1.822202 22 H 3.286662 1.986832 4.157608 1.100121 1.802102 21 22 21 H 0.000000 22 H 1.799574 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 1.150251 0.877045 -1.192892 2 6 0 1.217800 2.130891 -0.517011 3 6 0 0.085938 2.125935 0.279652 4 6 0 -0.739438 1.128669 -0.321048 5 6 0 1.323823 -0.445441 -0.549631 6 1 0 1.336208 0.831236 -2.272761 7 1 0 1.934771 2.911689 -0.698593 8 1 0 -0.122058 2.646574 1.202213 9 8 0 1.219745 -1.522724 -1.101658 10 8 0 1.685650 -0.338521 0.769544 11 6 0 1.836218 -1.586166 1.505550 12 1 0 2.417857 -1.274866 2.380073 13 1 0 0.837991 -1.940241 1.784747 14 1 0 2.364569 -2.330967 0.900920 15 1 0 -1.082143 1.221279 -1.354240 16 6 0 -1.598846 0.299718 0.568384 17 8 0 -2.179459 -0.858915 0.094220 18 8 0 -1.873961 0.555745 1.718379 19 6 0 -2.021492 -1.280608 -1.278409 20 1 0 -2.446145 -0.539024 -1.957457 21 1 0 -0.969426 -1.502623 -1.497894 22 1 0 -2.612939 -2.207999 -1.298463 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1063587 0.8490864 0.7267366 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.4220120176 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_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999012 0.006124 -0.033353 0.028723 Ang= 5.09 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) = -0.142261563905 A.U. after 16 cycles NFock= 15 Conv=0.46D-08 -V/T= 0.9964 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 0.001706443 -0.003654934 -0.001486615 2 6 0.001278581 0.002152649 -0.001593784 3 6 -0.001984684 0.001556530 -0.000753814 4 6 -0.000726850 -0.000948232 0.004072060 5 6 -0.000880044 -0.000239095 -0.000045850 6 1 0.000025437 0.000404629 0.000005610 7 1 0.000014092 -0.000032563 -0.000061684 8 1 0.000105790 0.000064184 0.000160893 9 8 0.001658960 0.000194769 0.000060300 10 8 -0.001088288 0.000110924 0.000074448 11 6 0.000160921 0.000155708 -0.000075800 12 1 0.000003521 -0.000034929 0.000009503 13 1 -0.000026323 -0.000019787 0.000018222 14 1 -0.000000345 0.000000023 0.000003722 15 1 0.001528872 0.000481292 -0.000396032 16 6 -0.000437966 -0.000186218 -0.000029624 17 8 0.000427767 -0.000156432 0.000303805 18 8 -0.000632861 -0.000195153 0.000015227 19 6 -0.000642057 0.000107030 0.000065062 20 1 -0.000087762 0.000082537 -0.000025414 21 1 -0.000434603 0.000132818 -0.000300381 22 1 0.000031398 0.000024249 -0.000019855 ------------------------------------------------------------------- Cartesian Forces: Max 0.004072060 RMS 0.000967354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007468588 RMS 0.001689071 Search for a saddle point. Step number 6 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06887 0.00043 0.00225 0.00579 0.01022 Eigenvalues --- 0.01432 0.01936 0.02374 0.02795 0.03696 Eigenvalues --- 0.04589 0.05227 0.05417 0.05956 0.06008 Eigenvalues --- 0.06027 0.06054 0.06129 0.08454 0.09158 Eigenvalues --- 0.09949 0.11013 0.11280 0.11353 0.11474 Eigenvalues --- 0.13670 0.13971 0.14241 0.14382 0.14794 Eigenvalues --- 0.14911 0.15134 0.15794 0.17685 0.18898 Eigenvalues --- 0.21715 0.24216 0.25349 0.25671 0.25832 Eigenvalues --- 0.26123 0.26221 0.26684 0.27110 0.27304 Eigenvalues --- 0.27687 0.28939 0.30951 0.36264 0.36630 Eigenvalues --- 0.37707 0.39656 0.40773 0.50762 0.51401 Eigenvalues --- 0.65170 0.70826 0.89814 0.92052 1.25855 Eigenvectors required to have negative eigenvalues: D2 D1 D27 D26 D6 1 -0.37316 -0.33314 -0.31286 -0.27686 0.26860 D5 D15 D4 A4 D13 1 0.25382 -0.24087 -0.20223 -0.19836 -0.18703 RFO step: Lambda0=2.687788575D-04 Lambda=-1.28132777D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09545197 RMS(Int)= 0.00496351 Iteration 2 RMS(Cart)= 0.00628504 RMS(Int)= 0.00002413 Iteration 3 RMS(Cart)= 0.00003252 RMS(Int)= 0.00002061 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69477 0.00211 0.00000 -0.00055 -0.00055 2.69422 R2 2.79838 -0.00015 0.00000 -0.00428 -0.00428 2.79410 R3 2.07250 -0.00001 0.00000 0.00074 0.00074 2.07324 R4 2.61562 -0.00412 0.00000 -0.00073 -0.00073 2.61489 R5 2.03237 -0.00004 0.00000 -0.00043 -0.00043 2.03194 R6 2.69683 0.00142 0.00000 -0.00112 -0.00112 2.69572 R7 2.04007 -0.00009 0.00000 -0.00044 -0.00044 2.03963 R8 2.06449 0.00017 0.00000 -0.00118 -0.00118 2.06331 R9 2.81362 -0.00093 0.00000 0.00186 0.00186 2.81548 R10 2.29592 0.00004 0.00000 -0.00025 -0.00025 2.29568 R11 2.59283 0.00025 0.00000 -0.00023 -0.00023 2.59260 R12 2.75213 -0.00008 0.00000 -0.00011 -0.00011 2.75202 R13 2.07009 -0.00002 0.00000 -0.00046 -0.00046 2.06963 R14 2.06990 -0.00002 0.00000 0.00003 0.00003 2.06993 R15 2.06963 0.00000 0.00000 0.00018 0.00018 2.06980 R16 2.60780 -0.00046 0.00000 -0.00169 -0.00169 2.60612 R17 2.28628 -0.00019 0.00000 0.00047 0.00047 2.28675 R18 2.72991 -0.00026 0.00000 0.00142 0.00142 2.73133 R19 2.06265 0.00001 0.00000 -0.00122 -0.00122 2.06143 R20 2.07380 0.00032 0.00000 0.00389 0.00389 2.07770 R21 2.07893 0.00000 0.00000 -0.00118 -0.00118 2.07774 A1 2.18194 0.00048 0.00000 0.00870 0.00866 2.19061 A2 2.08907 -0.00017 0.00000 -0.00537 -0.00541 2.08365 A3 1.95038 -0.00006 0.00000 0.00188 0.00185 1.95223 A4 1.80382 -0.00734 0.00000 -0.00140 -0.00145 1.80237 A5 2.20173 0.00378 0.00000 0.00162 0.00156 2.20330 A6 2.27172 0.00353 0.00000 0.00174 0.00168 2.27341 A7 1.80614 -0.00747 0.00000 -0.00331 -0.00336 1.80278 A8 2.27535 0.00356 0.00000 0.00512 0.00507 2.28042 A9 2.19603 0.00380 0.00000 0.00005 -0.00001 2.19603 A10 2.11796 0.00017 0.00000 0.00781 0.00782 2.12578 A11 2.06173 0.00104 0.00000 -0.00789 -0.00789 2.05384 A12 2.01649 -0.00084 0.00000 0.00105 0.00105 2.01754 A13 2.19501 -0.00053 0.00000 0.00615 0.00614 2.20115 A14 1.95947 -0.00004 0.00000 -0.01103 -0.01104 1.94843 A15 2.12767 0.00059 0.00000 0.00451 0.00450 2.13217 A16 2.03353 0.00007 0.00000 -0.00012 -0.00012 2.03341 A17 1.78738 0.00005 0.00000 0.00133 0.00133 1.78871 A18 1.88759 0.00003 0.00000 0.00019 0.00019 1.88779 A19 1.93208 -0.00003 0.00000 -0.00025 -0.00025 1.93183 A20 1.95223 0.00000 0.00000 0.00065 0.00064 1.95288 A21 1.95826 -0.00002 0.00000 -0.00059 -0.00059 1.95767 A22 1.93964 -0.00002 0.00000 -0.00111 -0.00111 1.93853 A23 2.10023 -0.00243 0.00000 -0.00151 -0.00155 2.09868 A24 2.19107 0.00098 0.00000 -0.00251 -0.00255 2.18852 A25 1.99172 0.00146 0.00000 0.00430 0.00426 1.99598 A26 2.12417 -0.00292 0.00000 -0.00786 -0.00786 2.11630 A27 1.92864 0.00004 0.00000 0.00897 0.00897 1.93761 A28 1.93256 -0.00071 0.00000 -0.01517 -0.01517 1.91739 A29 1.77686 0.00013 0.00000 0.00070 0.00068 1.77754 A30 1.96709 0.00014 0.00000 -0.00055 -0.00054 1.96655 A31 1.93076 0.00014 0.00000 0.00251 0.00249 1.93324 A32 1.91901 0.00026 0.00000 0.00363 0.00362 1.92262 D1 -1.19849 -0.00025 0.00000 0.02206 0.02204 -1.17644 D2 2.05028 -0.00010 0.00000 0.00429 0.00427 2.05455 D3 2.34487 -0.00100 0.00000 0.00555 0.00557 2.35044 D4 -0.68955 -0.00085 0.00000 -0.01222 -0.01220 -0.70176 D5 3.09049 -0.00181 0.00000 -0.15160 -0.15162 2.93887 D6 -0.09953 -0.00142 0.00000 -0.16006 -0.16009 -0.25962 D7 -0.42551 -0.00114 0.00000 -0.13783 -0.13781 -0.56332 D8 2.66765 -0.00075 0.00000 -0.14629 -0.14627 2.52138 D9 -0.32974 0.00008 0.00000 -0.02875 -0.02878 -0.35851 D10 2.70062 -0.00092 0.00000 -0.01078 -0.01076 2.68986 D11 2.69860 -0.00010 0.00000 -0.01000 -0.01001 2.68858 D12 -0.55423 -0.00111 0.00000 0.00798 0.00800 -0.54623 D13 -1.05524 -0.00160 0.00000 -0.01128 -0.01130 -1.06654 D14 2.54181 -0.00229 0.00000 -0.01381 -0.01383 2.52799 D15 2.19085 -0.00068 0.00000 -0.02861 -0.02859 2.16226 D16 -0.49528 -0.00137 0.00000 -0.03114 -0.03112 -0.52640 D17 -2.88676 0.00142 0.00000 0.04360 0.04359 -2.84317 D18 0.27580 0.00061 0.00000 0.02623 0.02623 0.30203 D19 0.68423 0.00054 0.00000 0.03928 0.03927 0.72351 D20 -2.43640 -0.00027 0.00000 0.02191 0.02192 -2.41448 D21 3.10563 -0.00033 0.00000 -0.00508 -0.00509 3.10054 D22 -0.08225 0.00000 0.00000 -0.01310 -0.01309 -0.09534 D23 2.83732 0.00000 0.00000 -0.00078 -0.00078 2.83653 D24 -1.38209 0.00003 0.00000 0.00068 0.00068 -1.38140 D25 0.74670 0.00000 0.00000 -0.00072 -0.00072 0.74598 D26 -0.04206 0.00088 0.00000 -0.04094 -0.04096 -0.08303 D27 3.08084 0.00161 0.00000 -0.02552 -0.02550 3.05534 D28 -1.07790 0.00021 0.00000 0.11970 0.11972 -0.95818 D29 1.11425 -0.00010 0.00000 0.11449 0.11447 1.22871 D30 -3.12934 -0.00004 0.00000 0.11258 0.11257 -3.01677 Item Value Threshold Converged? Maximum Force 0.007469 0.000450 NO RMS Force 0.001689 0.000300 NO Maximum Displacement 0.397230 0.001800 NO RMS Displacement 0.095761 0.001200 NO Predicted change in Energy=-5.936328D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.209763 1.330235 0.027892 2 6 0 -2.302754 2.582876 -0.646581 3 6 0 -1.172573 2.598425 -1.444824 4 6 0 -0.316200 1.644232 -0.819460 5 6 0 -2.331157 0.001094 -0.608365 6 1 0 -2.398643 1.284915 1.107673 7 1 0 -3.042455 3.344075 -0.474544 8 1 0 -0.973617 3.113643 -2.372138 9 8 0 -2.061606 -1.066125 -0.094387 10 8 0 -2.866763 0.090395 -1.868282 11 6 0 -2.984751 -1.154855 -2.614111 12 1 0 -3.701453 -0.893250 -3.399839 13 1 0 -1.999829 -1.401221 -3.025264 14 1 0 -3.354346 -1.958891 -1.968671 15 1 0 0.034516 1.771401 0.206686 16 6 0 0.554172 0.814386 -1.698989 17 8 0 1.130238 -0.341437 -1.215120 18 8 0 0.825476 1.062537 -2.851874 19 6 0 0.992584 -0.724213 0.171815 20 1 0 1.328575 0.075305 0.833523 21 1 0 -0.043114 -1.033645 0.372841 22 1 0 1.665996 -1.591082 0.234612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425718 0.000000 3 C 2.202944 1.383742 0.000000 4 C 2.098137 2.203936 1.426513 0.000000 5 C 1.478572 2.582221 2.964475 2.608547 0.000000 6 H 1.097113 2.184331 3.121506 2.859986 2.144187 7 H 2.236374 1.075257 2.234702 3.231238 3.420435 8 H 3.235544 2.241844 1.079326 2.236554 3.826457 9 O 2.404048 3.698416 4.005370 3.304271 1.214820 10 O 2.358883 2.832511 3.056110 3.165408 1.371947 11 C 3.708970 4.278660 4.328780 4.263429 2.405498 12 H 4.349525 4.649757 4.733826 4.955513 3.235721 13 H 4.102035 4.650046 4.379420 4.120069 2.813836 14 H 4.014310 4.845763 5.079732 4.851135 2.595937 15 H 2.294206 2.617133 2.206471 1.091856 3.065078 16 C 3.299629 3.520958 2.495805 1.489887 3.189989 17 O 3.936391 4.545358 3.741456 2.488295 3.530826 18 O 4.192539 4.118321 2.886337 2.402602 4.015511 19 C 3.807426 4.739816 4.282680 2.881852 3.490273 20 H 3.839756 4.654586 4.220514 2.810546 3.934233 21 H 3.225103 4.384566 4.215628 2.944009 2.696032 22 H 4.857811 5.826611 5.331974 3.937947 4.384389 6 7 8 9 10 6 H 0.000000 7 H 2.675452 0.000000 8 H 4.181391 2.816745 0.000000 9 O 2.661942 4.533923 4.882861 0.000000 10 O 3.240729 3.543982 3.602485 2.265507 0.000000 11 C 4.488617 4.982113 4.724753 2.684973 1.456307 12 H 5.172947 5.191007 4.955042 3.693914 2.002481 13 H 4.945256 5.487357 4.675862 2.950618 2.077283 14 H 4.571602 5.518256 5.617941 2.445639 2.108883 15 H 2.639831 3.522091 3.077057 3.540611 3.943183 16 C 4.100959 4.564462 2.841452 3.599078 3.500802 17 O 4.526963 5.616299 4.207431 3.459636 4.072973 18 O 5.111008 5.081141 2.770184 4.524398 3.942733 19 C 4.051277 5.766306 5.006674 3.084776 4.440736 20 H 3.928164 5.612646 4.980748 3.695566 4.990074 21 H 3.385885 5.373876 5.059719 2.072116 3.776121 22 H 5.055184 6.857710 5.991422 3.778734 5.272137 11 12 13 14 15 11 C 0.000000 12 H 1.095202 0.000000 13 H 1.095361 1.814901 0.000000 14 H 1.095293 1.817778 1.806129 0.000000 15 H 5.063185 5.836510 4.964836 5.489230 0.000000 16 C 4.152027 4.890731 3.631920 4.800032 2.194884 17 O 4.421759 5.331297 3.767901 4.826539 2.772404 18 O 4.414882 4.961698 3.752668 5.232589 3.237729 19 C 4.875041 5.900785 4.431048 5.000191 2.673425 20 H 5.657230 6.645347 5.305529 5.824087 2.223568 21 H 4.194020 5.257021 3.938396 4.159689 2.811036 22 H 5.471285 6.519640 4.909288 5.494867 3.737486 16 17 18 19 20 16 C 0.000000 17 O 1.379097 0.000000 18 O 1.210094 2.177840 0.000000 19 C 2.461585 1.445356 3.516119 0.000000 20 H 2.749465 2.099988 3.848361 1.090860 0.000000 21 H 2.839798 2.092255 3.942996 1.099469 1.823056 22 H 3.280433 1.987554 4.156268 1.099495 1.802607 21 22 21 H 0.000000 22 H 1.803025 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 1.066762 0.889389 -1.220779 2 6 0 1.130414 2.151624 -0.560944 3 6 0 0.034436 2.124248 0.283345 4 6 0 -0.802699 1.126263 -0.298181 5 6 0 1.274403 -0.426514 -0.579328 6 1 0 1.212993 0.841832 -2.307062 7 1 0 1.827104 2.943598 -0.769698 8 1 0 -0.149447 2.639226 1.213898 9 8 0 1.032696 -1.509870 -1.072994 10 8 0 1.856702 -0.300603 0.656517 11 6 0 2.061636 -1.531763 1.406902 12 1 0 2.797391 -1.230315 2.160070 13 1 0 1.106635 -1.818104 1.860549 14 1 0 2.440528 -2.324752 0.753239 15 1 0 -1.200679 1.227253 -1.309893 16 6 0 -1.597637 0.266902 0.623412 17 8 0 -2.140025 -0.918464 0.173265 18 8 0 -1.832343 0.514094 1.784505 19 6 0 -2.042221 -1.308493 -1.215031 20 1 0 -2.441059 -0.531566 -1.868705 21 1 0 -1.002675 -1.572974 -1.456330 22 1 0 -2.677595 -2.205387 -1.242793 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1173672 0.8447240 0.7202256 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.3514477728 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_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999602 0.000600 -0.025833 -0.011330 Ang= 3.23 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) = -0.142606502427 A.U. after 16 cycles NFock= 15 Conv=0.33D-08 -V/T= 0.9964 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 0.004792663 -0.001379965 0.001899356 2 6 -0.000764223 0.001237433 -0.003867514 3 6 -0.001237280 0.004244373 0.000579174 4 6 -0.001781047 -0.003516582 0.002192474 5 6 -0.001345061 -0.000067887 -0.000991514 6 1 -0.000180216 0.000137273 -0.000031025 7 1 0.000022725 0.000051225 0.000083178 8 1 -0.000196090 -0.000047644 -0.000005265 9 8 -0.000428952 -0.000365113 -0.000138511 10 8 0.000016650 -0.000053592 0.000344011 11 6 0.000035427 0.000027710 -0.000095540 12 1 -0.000011662 -0.000011118 -0.000018402 13 1 0.000006538 -0.000008810 0.000023618 14 1 -0.000003202 -0.000010490 -0.000000399 15 1 0.000266615 0.000299916 -0.000257358 16 6 -0.000279192 -0.001058300 -0.000162752 17 8 0.001377536 0.001273124 0.000117180 18 8 -0.000453172 -0.000229624 -0.000015211 19 6 -0.000044692 -0.000232223 0.000051489 20 1 0.000124055 -0.000112340 -0.000020072 21 1 0.000147822 -0.000135465 0.000276997 22 1 -0.000065241 -0.000041903 0.000036086 ------------------------------------------------------------------- Cartesian Forces: Max 0.004792663 RMS 0.001197249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003354495 RMS 0.000985029 Search for a saddle point. Step number 7 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06606 0.00043 0.00236 0.00591 0.01076 Eigenvalues --- 0.01430 0.01926 0.02371 0.02806 0.03819 Eigenvalues --- 0.04561 0.05263 0.05416 0.05999 0.06023 Eigenvalues --- 0.06027 0.06095 0.06172 0.08436 0.09145 Eigenvalues --- 0.09888 0.11022 0.11281 0.11354 0.11477 Eigenvalues --- 0.13692 0.13985 0.14248 0.14390 0.14808 Eigenvalues --- 0.14912 0.15146 0.15795 0.17687 0.18899 Eigenvalues --- 0.21716 0.24216 0.25349 0.25675 0.25832 Eigenvalues --- 0.26123 0.26221 0.26686 0.27110 0.27306 Eigenvalues --- 0.27687 0.29002 0.30960 0.36263 0.36634 Eigenvalues --- 0.37726 0.39671 0.40775 0.50770 0.51417 Eigenvalues --- 0.65166 0.70832 0.89814 0.92052 1.25848 Eigenvectors required to have negative eigenvalues: D2 D27 D1 D26 D15 1 -0.37383 -0.33256 -0.32586 -0.30317 -0.25260 D6 D4 D5 A4 D13 1 0.21141 -0.20882 0.19929 -0.19684 -0.19137 RFO step: Lambda0=2.568729863D-04 Lambda=-5.83781053D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05121947 RMS(Int)= 0.00059575 Iteration 2 RMS(Cart)= 0.00075575 RMS(Int)= 0.00000893 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000893 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69422 0.00218 0.00000 0.00081 0.00081 2.69502 R2 2.79410 0.00096 0.00000 0.00345 0.00345 2.79754 R3 2.07324 -0.00001 0.00000 -0.00203 -0.00203 2.07121 R4 2.61489 -0.00335 0.00000 -0.00137 -0.00137 2.61352 R5 2.03194 0.00003 0.00000 0.00132 0.00132 2.03326 R6 2.69572 0.00306 0.00000 0.00004 0.00004 2.69575 R7 2.03963 -0.00005 0.00000 0.00069 0.00069 2.04032 R8 2.06331 -0.00012 0.00000 0.00043 0.00043 2.06374 R9 2.81548 0.00060 0.00000 -0.00051 -0.00051 2.81497 R10 2.29568 0.00017 0.00000 -0.00031 -0.00031 2.29537 R11 2.59260 -0.00025 0.00000 0.00004 0.00004 2.59264 R12 2.75202 0.00005 0.00000 -0.00004 -0.00004 2.75198 R13 2.06963 0.00002 0.00000 -0.00012 -0.00012 2.06951 R14 2.06993 0.00000 0.00000 0.00002 0.00002 2.06995 R15 2.06980 0.00001 0.00000 0.00009 0.00009 2.06989 R16 2.60612 0.00018 0.00000 -0.00002 -0.00002 2.60610 R17 2.28675 -0.00013 0.00000 -0.00005 -0.00005 2.28670 R18 2.73133 0.00045 0.00000 0.00140 0.00140 2.73273 R19 2.06143 -0.00006 0.00000 -0.00012 -0.00012 2.06131 R20 2.07770 -0.00005 0.00000 0.00088 0.00088 2.07857 R21 2.07774 0.00000 0.00000 -0.00020 -0.00020 2.07754 A1 2.19061 -0.00217 0.00000 -0.01263 -0.01266 2.17794 A2 2.08365 0.00081 0.00000 0.00298 0.00295 2.08660 A3 1.95223 0.00087 0.00000 0.00550 0.00547 1.95770 A4 1.80237 -0.00268 0.00000 0.00792 0.00789 1.81026 A5 2.20330 0.00138 0.00000 -0.00397 -0.00399 2.19930 A6 2.27341 0.00124 0.00000 -0.00508 -0.00511 2.26830 A7 1.80278 -0.00266 0.00000 0.00661 0.00659 1.80937 A8 2.28042 0.00113 0.00000 -0.00533 -0.00535 2.27507 A9 2.19603 0.00152 0.00000 -0.00225 -0.00227 2.19376 A10 2.12578 -0.00079 0.00000 -0.00313 -0.00313 2.12265 A11 2.05384 0.00032 0.00000 0.00544 0.00544 2.05928 A12 2.01754 -0.00003 0.00000 -0.00358 -0.00358 2.01396 A13 2.20115 0.00063 0.00000 0.00473 0.00473 2.20588 A14 1.94843 -0.00034 0.00000 -0.00578 -0.00578 1.94265 A15 2.13217 -0.00031 0.00000 0.00087 0.00087 2.13304 A16 2.03341 0.00012 0.00000 0.00052 0.00052 2.03393 A17 1.78871 0.00003 0.00000 0.00058 0.00058 1.78929 A18 1.88779 -0.00002 0.00000 -0.00039 -0.00039 1.88740 A19 1.93183 0.00000 0.00000 0.00005 0.00005 1.93188 A20 1.95288 0.00001 0.00000 0.00016 0.00016 1.95304 A21 1.95767 -0.00001 0.00000 -0.00013 -0.00013 1.95754 A22 1.93853 -0.00001 0.00000 -0.00022 -0.00022 1.93831 A23 2.09868 0.00132 0.00000 -0.00205 -0.00206 2.09663 A24 2.18852 -0.00073 0.00000 0.00094 0.00093 2.18945 A25 1.99598 -0.00059 0.00000 0.00110 0.00109 1.99707 A26 2.11630 0.00155 0.00000 -0.00214 -0.00214 2.11417 A27 1.93761 -0.00005 0.00000 0.00098 0.00098 1.93859 A28 1.91739 0.00055 0.00000 -0.00151 -0.00151 1.91588 A29 1.77754 -0.00006 0.00000 0.00032 0.00032 1.77786 A30 1.96655 -0.00007 0.00000 -0.00048 -0.00048 1.96607 A31 1.93324 -0.00013 0.00000 -0.00035 -0.00035 1.93290 A32 1.92262 -0.00024 0.00000 0.00112 0.00112 1.92375 D1 -1.17644 -0.00188 0.00000 -0.01150 -0.01150 -1.18794 D2 2.05455 -0.00120 0.00000 0.00094 0.00095 2.05549 D3 2.35044 -0.00049 0.00000 0.00073 0.00072 2.35116 D4 -0.70176 0.00019 0.00000 0.01317 0.01317 -0.68859 D5 2.93887 0.00090 0.00000 -0.02736 -0.02736 2.91151 D6 -0.25962 0.00067 0.00000 -0.03080 -0.03080 -0.29042 D7 -0.56332 -0.00036 0.00000 -0.03893 -0.03893 -0.60225 D8 2.52138 -0.00058 0.00000 -0.04237 -0.04237 2.47900 D9 -0.35851 0.00017 0.00000 0.02383 0.02382 -0.33469 D10 2.68986 0.00003 0.00000 0.01245 0.01245 2.70230 D11 2.68858 -0.00054 0.00000 0.01081 0.01081 2.69939 D12 -0.54623 -0.00068 0.00000 -0.00057 -0.00056 -0.54679 D13 -1.06654 -0.00095 0.00000 -0.00667 -0.00668 -1.07322 D14 2.52799 0.00029 0.00000 -0.00270 -0.00270 2.52528 D15 2.16226 -0.00081 0.00000 0.00423 0.00424 2.16650 D16 -0.52640 0.00043 0.00000 0.00821 0.00822 -0.51819 D17 -2.84317 -0.00244 0.00000 -0.06952 -0.06952 -2.91269 D18 0.30203 -0.00145 0.00000 -0.06332 -0.06332 0.23871 D19 0.72351 -0.00107 0.00000 -0.06572 -0.06572 0.65779 D20 -2.41448 -0.00008 0.00000 -0.05952 -0.05952 -2.47400 D21 3.10054 0.00002 0.00000 -0.00380 -0.00381 3.09673 D22 -0.09534 -0.00016 0.00000 -0.00693 -0.00693 -0.10227 D23 2.83653 0.00001 0.00000 -0.00237 -0.00237 2.83416 D24 -1.38140 0.00003 0.00000 -0.00207 -0.00207 -1.38348 D25 0.74598 0.00000 0.00000 -0.00256 -0.00256 0.74341 D26 -0.08303 0.00018 0.00000 0.03830 0.03830 -0.04473 D27 3.05534 -0.00070 0.00000 0.03276 0.03276 3.08810 D28 -0.95818 -0.00024 0.00000 0.00189 0.00189 -0.95628 D29 1.22871 0.00003 0.00000 0.00087 0.00087 1.22959 D30 -3.01677 -0.00004 0.00000 0.00169 0.00169 -3.01508 Item Value Threshold Converged? Maximum Force 0.003354 0.000450 NO RMS Force 0.000985 0.000300 NO Maximum Displacement 0.185260 0.001800 NO RMS Displacement 0.051284 0.001200 NO Predicted change in Energy=-1.694521D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.225743 1.321066 0.025437 2 6 0 -2.300847 2.569597 -0.659704 3 6 0 -1.156661 2.586884 -1.436413 4 6 0 -0.314732 1.615410 -0.818039 5 6 0 -2.352438 -0.005332 -0.619689 6 1 0 -2.438412 1.280373 1.099876 7 1 0 -3.038413 3.336225 -0.498596 8 1 0 -0.944033 3.110624 -2.356316 9 8 0 -2.075995 -1.078183 -0.121735 10 8 0 -2.908298 0.099333 -1.869633 11 6 0 -3.032522 -1.135291 -2.631891 12 1 0 -3.764567 -0.866849 -3.400900 13 1 0 -2.053485 -1.369424 -3.063755 14 1 0 -3.385747 -1.951190 -1.992120 15 1 0 0.026058 1.726653 0.213530 16 6 0 0.562653 0.790949 -1.695202 17 8 0 1.186705 -0.331137 -1.191844 18 8 0 0.804810 1.018620 -2.858727 19 6 0 1.051240 -0.701238 0.199513 20 1 0 1.340887 0.121722 0.854252 21 1 0 0.028043 -1.055866 0.392282 22 1 0 1.764031 -1.534145 0.282267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426144 0.000000 3 C 2.209578 1.383017 0.000000 4 C 2.109515 2.209116 1.426532 0.000000 5 C 1.480396 2.575756 2.969260 2.611205 0.000000 6 H 1.096039 2.185668 3.127718 2.881087 2.148798 7 H 2.235153 1.075955 2.232040 3.237543 3.413390 8 H 3.243154 2.238782 1.079692 2.235617 3.835187 9 O 2.408419 3.694085 4.000784 3.292769 1.214656 10 O 2.355803 2.816936 3.073080 3.182911 1.371967 11 C 3.707556 4.260406 4.336197 4.271158 2.405883 12 H 4.346808 4.633119 4.752752 4.973343 3.235962 13 H 4.100185 4.621313 4.370916 4.120162 2.814885 14 H 4.015447 4.836306 5.086428 4.850797 2.595700 15 H 2.295755 2.624420 2.204798 1.092084 3.057985 16 C 3.319153 3.526397 2.499679 1.489616 3.207576 17 O 3.982004 4.567324 3.750470 2.486582 3.599867 18 O 4.194536 4.109299 2.886139 2.402903 4.003746 19 C 3.854690 4.761627 4.285187 2.875438 3.569370 20 H 3.853078 4.641808 4.190694 2.787245 3.978605 21 H 3.296048 4.435581 4.244676 2.952640 2.791845 22 H 4.912891 5.852456 5.335465 3.930856 4.482869 6 7 8 9 10 6 H 0.000000 7 H 2.672385 0.000000 8 H 4.186675 2.808638 0.000000 9 O 2.680758 4.533792 4.880655 0.000000 10 O 3.230113 3.517690 3.628095 2.265926 0.000000 11 C 4.484917 4.954335 4.739780 2.686836 1.456284 12 H 5.160061 5.159118 4.986668 3.694436 2.002868 13 H 4.950294 5.449152 4.669280 2.956487 2.076988 14 H 4.571749 5.505272 5.631746 2.444573 2.108935 15 H 2.656763 3.533954 3.075803 3.521099 3.949454 16 C 4.130180 4.569242 2.843953 3.596097 3.543481 17 O 4.581531 5.637532 4.212097 3.514032 4.172979 18 O 5.124211 5.070688 2.772607 4.492966 3.951021 19 C 4.112798 5.789104 5.004364 3.166210 4.538746 20 H 3.960544 5.598348 4.945921 3.750654 5.047338 21 H 3.470174 5.430219 5.085210 2.166030 3.882376 22 H 5.123527 6.884310 5.989124 3.888048 5.397183 11 12 13 14 15 11 C 0.000000 12 H 1.095137 0.000000 13 H 1.095371 1.814951 0.000000 14 H 1.095339 1.817680 1.806038 0.000000 15 H 5.063799 5.844587 4.964957 5.480132 0.000000 16 C 4.184861 4.937867 3.658460 4.816362 2.192427 17 O 4.530151 5.448120 3.883416 4.916536 2.748942 18 O 4.406348 4.972741 3.730233 5.208795 3.247542 19 C 4.988222 6.015180 4.553538 5.104164 2.635498 20 H 5.732362 6.719319 5.394076 5.894054 2.171429 21 H 4.303369 5.367294 4.046637 4.259218 2.788256 22 H 5.626573 6.676556 5.079019 5.645085 3.695684 16 17 18 19 20 16 C 0.000000 17 O 1.379089 0.000000 18 O 1.210068 2.178574 0.000000 19 C 2.460748 1.446098 3.517309 0.000000 20 H 2.748313 2.101276 3.857202 1.090799 0.000000 21 H 2.837978 2.092172 3.933943 1.099933 1.823099 22 H 3.280206 1.988350 4.159634 1.099388 1.802252 21 22 21 H 0.000000 22 H 1.804026 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 1.064448 0.882172 -1.238012 2 6 0 1.137826 2.135424 -0.561356 3 6 0 0.044302 2.115683 0.285139 4 6 0 -0.799580 1.112610 -0.277621 5 6 0 1.277896 -0.436240 -0.599418 6 1 0 1.211144 0.844499 -2.323537 7 1 0 1.836349 2.926851 -0.769649 8 1 0 -0.129060 2.635456 1.215472 9 8 0 1.009129 -1.520225 -1.077047 10 8 0 1.906417 -0.306859 0.613231 11 6 0 2.121442 -1.533151 1.368701 12 1 0 2.889971 -1.235905 2.090043 13 1 0 1.180078 -1.799783 1.861224 14 1 0 2.462811 -2.338782 0.709768 15 1 0 -1.207632 1.207482 -1.286155 16 6 0 -1.590954 0.261457 0.654164 17 8 0 -2.205032 -0.883986 0.192911 18 8 0 -1.768133 0.485326 1.830070 19 6 0 -2.143411 -1.254900 -1.203450 20 1 0 -2.502179 -0.445385 -1.840484 21 1 0 -1.122290 -1.574107 -1.458932 22 1 0 -2.830056 -2.112712 -1.239958 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1267021 0.8248746 0.7115991 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.3574020940 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_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 -0.003177 -0.010189 0.004300 Ang= -1.32 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) = -0.142687582496 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 0.9964 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 0.002329394 -0.001697621 -0.001241381 2 6 -0.000103785 0.001648192 -0.000638871 3 6 -0.000680453 0.001395249 -0.000817231 4 6 -0.000923839 -0.001045342 0.002355870 5 6 -0.000004717 -0.000200056 0.000570016 6 1 0.000268172 -0.000029440 0.000048120 7 1 0.000092467 0.000025225 0.000178138 8 1 -0.000132433 -0.000141964 -0.000079658 9 8 0.000488745 0.000422425 -0.000185594 10 8 0.000114517 -0.000080133 0.000010718 11 6 0.000035971 0.000007828 -0.000006750 12 1 -0.000003477 0.000004225 -0.000014122 13 1 -0.000024467 0.000005358 0.000002572 14 1 -0.000009870 -0.000000436 0.000000207 15 1 -0.000276362 0.000184457 -0.000093216 16 6 -0.001110791 -0.000580991 -0.000143651 17 8 0.001030098 0.000900129 0.000630939 18 8 -0.000213558 -0.000297136 -0.000091118 19 6 -0.000743483 -0.000645332 -0.000313726 20 1 0.000125488 -0.000029368 0.000036401 21 1 -0.000174098 0.000252772 -0.000206017 22 1 -0.000083517 -0.000098040 -0.000001645 ------------------------------------------------------------------- Cartesian Forces: Max 0.002355870 RMS 0.000673287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007885591 RMS 0.001573265 Search for a saddle point. Step number 8 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05664 -0.00086 0.00053 0.00486 0.00873 Eigenvalues --- 0.01433 0.01892 0.02364 0.02784 0.03809 Eigenvalues --- 0.04541 0.05259 0.05418 0.06000 0.06027 Eigenvalues --- 0.06029 0.06105 0.06234 0.08373 0.09171 Eigenvalues --- 0.09825 0.11017 0.11286 0.11352 0.11463 Eigenvalues --- 0.13759 0.14008 0.14266 0.14415 0.14873 Eigenvalues --- 0.14911 0.15136 0.15821 0.17687 0.18899 Eigenvalues --- 0.21714 0.24218 0.25349 0.25705 0.25832 Eigenvalues --- 0.26126 0.26221 0.26686 0.27119 0.27304 Eigenvalues --- 0.27687 0.28928 0.30949 0.36262 0.36606 Eigenvalues --- 0.37680 0.39664 0.40771 0.50786 0.51428 Eigenvalues --- 0.65214 0.70859 0.89814 0.92052 1.26405 Eigenvectors required to have negative eigenvalues: D2 D1 D27 D26 D15 1 0.39275 0.35083 0.31537 0.28762 0.26892 D13 D4 A4 D3 D16 1 0.21502 0.21035 0.18103 0.16844 0.16758 RFO step: Lambda0=1.685715741D-04 Lambda=-1.30542217D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15068046 RMS(Int)= 0.01972261 Iteration 2 RMS(Cart)= 0.03878846 RMS(Int)= 0.00067196 Iteration 3 RMS(Cart)= 0.00114335 RMS(Int)= 0.00015313 Iteration 4 RMS(Cart)= 0.00000077 RMS(Int)= 0.00015313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69502 0.00115 0.00000 0.00677 0.00677 2.70179 R2 2.79754 -0.00036 0.00000 -0.00396 -0.00396 2.79359 R3 2.07121 0.00000 0.00000 0.00607 0.00607 2.07729 R4 2.61352 -0.00335 0.00000 -0.00202 -0.00202 2.61151 R5 2.03326 -0.00002 0.00000 -0.00220 -0.00220 2.03106 R6 2.69575 0.00047 0.00000 0.00499 0.00499 2.70074 R7 2.04032 -0.00003 0.00000 -0.00290 -0.00290 2.03742 R8 2.06374 -0.00016 0.00000 -0.00101 -0.00101 2.06274 R9 2.81497 -0.00036 0.00000 0.00189 0.00189 2.81685 R10 2.29537 -0.00034 0.00000 -0.00051 -0.00051 2.29485 R11 2.59264 -0.00004 0.00000 -0.00478 -0.00478 2.58786 R12 2.75198 0.00000 0.00000 0.00046 0.00046 2.75243 R13 2.06951 0.00001 0.00000 -0.00004 -0.00004 2.06947 R14 2.06995 -0.00002 0.00000 0.00007 0.00007 2.07002 R15 2.06989 0.00000 0.00000 0.00017 0.00017 2.07006 R16 2.60610 -0.00019 0.00000 -0.00296 -0.00296 2.60314 R17 2.28670 -0.00001 0.00000 0.00166 0.00166 2.28836 R18 2.73273 -0.00025 0.00000 -0.00234 -0.00234 2.73039 R19 2.06131 0.00003 0.00000 -0.00045 -0.00045 2.06086 R20 2.07857 0.00004 0.00000 0.00506 0.00506 2.08363 R21 2.07754 0.00002 0.00000 -0.00217 -0.00217 2.07537 A1 2.17794 0.00088 0.00000 0.04997 0.04991 2.22785 A2 2.08660 -0.00028 0.00000 -0.02599 -0.02609 2.06051 A3 1.95770 -0.00032 0.00000 -0.01685 -0.01690 1.94080 A4 1.81026 -0.00741 0.00000 -0.00936 -0.00961 1.80064 A5 2.19930 0.00353 0.00000 0.01037 0.01011 2.20942 A6 2.26830 0.00380 0.00000 0.00306 0.00279 2.27109 A7 1.80937 -0.00789 0.00000 -0.01500 -0.01510 1.79427 A8 2.27507 0.00384 0.00000 0.00459 0.00449 2.27956 A9 2.19376 0.00390 0.00000 0.01281 0.01272 2.20648 A10 2.12265 -0.00040 0.00000 0.03213 0.03159 2.15424 A11 2.05928 0.00069 0.00000 -0.01409 -0.01471 2.04456 A12 2.01396 0.00010 0.00000 0.00828 0.00754 2.02150 A13 2.20588 -0.00030 0.00000 0.00254 0.00254 2.20842 A14 1.94265 0.00021 0.00000 -0.01107 -0.01107 1.93158 A15 2.13304 0.00011 0.00000 0.00855 0.00855 2.14159 A16 2.03393 0.00007 0.00000 0.00432 0.00432 2.03825 A17 1.78929 0.00000 0.00000 0.00265 0.00264 1.79194 A18 1.88740 0.00001 0.00000 -0.00600 -0.00599 1.88140 A19 1.93188 0.00000 0.00000 0.00408 0.00408 1.93596 A20 1.95304 -0.00001 0.00000 -0.00110 -0.00110 1.95194 A21 1.95754 0.00000 0.00000 -0.00097 -0.00098 1.95656 A22 1.93831 0.00001 0.00000 0.00129 0.00129 1.93960 A23 2.09663 -0.00064 0.00000 0.00180 0.00179 2.09842 A24 2.18945 0.00045 0.00000 0.00101 0.00100 2.19045 A25 1.99707 0.00019 0.00000 -0.00287 -0.00287 1.99420 A26 2.11417 -0.00037 0.00000 0.00538 0.00538 2.11955 A27 1.93859 0.00009 0.00000 0.01703 0.01701 1.95559 A28 1.91588 -0.00048 0.00000 -0.02928 -0.02927 1.88661 A29 1.77786 0.00014 0.00000 0.00465 0.00461 1.78246 A30 1.96607 0.00008 0.00000 -0.00575 -0.00573 1.96034 A31 1.93290 0.00003 0.00000 0.00179 0.00171 1.93460 A32 1.92375 0.00015 0.00000 0.01244 0.01243 1.93618 D1 -1.18794 0.00032 0.00000 0.03469 0.03469 -1.15325 D2 2.05549 0.00103 0.00000 -0.00402 -0.00413 2.05136 D3 2.35116 -0.00048 0.00000 0.01696 0.01707 2.36823 D4 -0.68859 0.00022 0.00000 -0.02175 -0.02175 -0.71034 D5 2.91151 -0.00078 0.00000 -0.26137 -0.26144 2.65008 D6 -0.29042 -0.00034 0.00000 -0.26058 -0.26065 -0.55107 D7 -0.60225 -0.00005 0.00000 -0.24796 -0.24789 -0.85014 D8 2.47900 0.00040 0.00000 -0.24717 -0.24711 2.23190 D9 -0.33469 0.00178 0.00000 0.02792 0.02800 -0.30670 D10 2.70230 0.00036 0.00000 0.05349 0.05351 2.75582 D11 2.69939 0.00097 0.00000 0.06934 0.06932 2.76872 D12 -0.54679 -0.00045 0.00000 0.09491 0.09484 -0.45196 D13 -1.07322 -0.00047 0.00000 0.01649 0.01679 -1.05643 D14 2.52528 -0.00147 0.00000 -0.05010 -0.05033 2.47495 D15 2.16650 0.00081 0.00000 -0.00696 -0.00673 2.15977 D16 -0.51819 -0.00018 0.00000 -0.07356 -0.07385 -0.59204 D17 -2.91269 0.00110 0.00000 -0.17365 -0.17382 -3.08651 D18 0.23871 0.00071 0.00000 -0.16612 -0.16629 0.07241 D19 0.65779 0.00031 0.00000 -0.24284 -0.24267 0.41512 D20 -2.47400 -0.00008 0.00000 -0.23531 -0.23514 -2.70914 D21 3.09673 -0.00020 0.00000 0.01532 0.01532 3.11206 D22 -0.10227 0.00020 0.00000 0.01587 0.01587 -0.08640 D23 2.83416 0.00001 0.00000 -0.07893 -0.07893 2.75524 D24 -1.38348 0.00000 0.00000 -0.08145 -0.08145 -1.46492 D25 0.74341 0.00001 0.00000 -0.08121 -0.08122 0.66220 D26 -0.04473 0.00108 0.00000 0.17379 0.17379 0.12906 D27 3.08810 0.00144 0.00000 0.16708 0.16708 -3.02801 D28 -0.95628 -0.00021 0.00000 0.11593 0.11601 -0.84027 D29 1.22959 -0.00040 0.00000 0.09941 0.09940 1.32898 D30 -3.01508 -0.00036 0.00000 0.10377 0.10370 -2.91138 Item Value Threshold Converged? Maximum Force 0.007886 0.000450 NO RMS Force 0.001573 0.000300 NO Maximum Displacement 0.520056 0.001800 NO RMS Displacement 0.179171 0.001200 NO Predicted change in Energy=-8.373013D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.231035 1.347834 -0.060098 2 6 0 -2.255401 2.627697 -0.696866 3 6 0 -1.064437 2.653560 -1.397381 4 6 0 -0.307836 1.613436 -0.774305 5 6 0 -2.283107 0.017993 -0.703672 6 1 0 -2.529365 1.290149 0.996325 7 1 0 -3.007167 3.386961 -0.580512 8 1 0 -0.766739 3.236428 -2.254156 9 8 0 -1.806985 -1.012756 -0.272864 10 8 0 -3.022953 0.066762 -1.855024 11 6 0 -3.129865 -1.168518 -2.619300 12 1 0 -4.039769 -1.009092 -3.207464 13 1 0 -2.241714 -1.246387 -3.255725 14 1 0 -3.215793 -2.034201 -1.953589 15 1 0 -0.038252 1.616904 0.283428 16 6 0 0.544627 0.769178 -1.658878 17 8 0 1.249825 -0.291972 -1.135221 18 8 0 0.704569 0.934652 -2.847754 19 6 0 1.067709 -0.715652 0.234065 20 1 0 1.105283 0.122780 0.930443 21 1 0 0.116836 -1.270256 0.297350 22 1 0 1.924101 -1.386702 0.383794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429725 0.000000 3 C 2.203224 1.381950 0.000000 4 C 2.068654 2.197210 1.429170 0.000000 5 C 1.478302 2.609860 2.985398 2.540103 0.000000 6 H 1.099254 2.175083 3.120053 2.859168 2.137526 7 H 2.243045 1.074789 2.231446 3.235635 3.448098 8 H 3.244201 2.238710 1.078157 2.243804 3.880941 9 O 2.407794 3.692391 3.906121 3.065253 1.214385 10 O 2.343083 2.913564 3.276697 3.306360 1.369439 11 C 3.699924 4.344156 4.513021 4.371170 2.407164 12 H 4.328109 4.765848 5.054109 5.169646 3.226412 13 H 4.116082 4.642895 4.477612 4.251578 2.848394 14 H 3.999152 4.922905 5.187754 4.811671 2.577536 15 H 2.235779 2.626486 2.225496 1.091552 2.927501 16 C 3.255033 3.495671 2.491659 1.490615 3.077788 17 O 3.995152 4.582928 3.755089 2.487397 3.572663 18 O 4.069339 4.031644 2.861400 2.405183 3.789929 19 C 3.902079 4.804964 4.308045 2.886795 3.556059 20 H 3.689573 4.496326 4.065870 2.669294 3.763310 21 H 3.534779 4.670119 4.434394 3.105555 2.901958 22 H 4.993984 5.895037 5.331759 3.914532 4.566875 6 7 8 9 10 6 H 0.000000 7 H 2.666708 0.000000 8 H 4.178574 2.800583 0.000000 9 O 2.726911 4.570842 4.802415 0.000000 10 O 3.141735 3.556452 3.911085 2.268737 0.000000 11 C 4.413433 4.992405 5.012110 2.698154 1.456525 12 H 5.023910 5.224215 5.444810 3.687440 2.005111 13 H 4.959505 5.404684 4.824347 3.023414 2.072839 14 H 4.497163 5.596237 5.819599 2.419282 2.112096 15 H 2.611635 3.562857 3.097238 3.217606 3.985518 16 C 4.095235 4.542126 2.856809 3.259816 3.641358 17 O 4.618319 5.653692 4.215229 3.256881 4.347809 18 O 5.036036 4.993115 2.795583 4.090276 3.953880 19 C 4.188463 5.839485 5.017508 2.934129 4.659397 20 H 3.818084 5.463526 4.831247 3.349432 4.980392 21 H 3.747882 5.676241 5.253674 2.023002 4.034676 22 H 5.232025 6.930739 5.964288 3.806841 5.621228 11 12 13 14 15 11 C 0.000000 12 H 1.095116 0.000000 13 H 1.095406 1.814288 0.000000 14 H 1.095427 1.817137 1.806942 0.000000 15 H 5.073705 5.924046 5.057597 5.332127 0.000000 16 C 4.263680 5.155293 3.791585 4.699632 2.197940 17 O 4.706645 5.726103 4.195032 4.862801 2.704720 18 O 4.379315 5.139676 3.688353 4.998285 3.289613 19 C 5.095725 6.165757 4.838656 4.987263 2.581938 20 H 5.674910 6.698878 5.531818 5.625114 1.989651 21 H 4.365578 5.443280 4.264701 4.093502 2.891356 22 H 5.882920 6.971905 5.533516 5.683407 3.589227 16 17 18 19 20 16 C 0.000000 17 O 1.377520 0.000000 18 O 1.210945 2.175932 0.000000 19 C 2.462026 1.444858 3.514681 0.000000 20 H 2.727041 2.111842 3.885162 1.090560 0.000000 21 H 2.858169 2.071947 3.885708 1.102611 1.821643 22 H 3.274641 1.990097 4.161591 1.098241 1.802171 21 22 21 H 0.000000 22 H 1.813074 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 1.023059 0.950981 -1.184638 2 6 0 1.105693 2.197986 -0.490186 3 6 0 0.015209 2.158980 0.357817 4 6 0 -0.796084 1.132112 -0.216527 5 6 0 1.182960 -0.407319 -0.623541 6 1 0 1.183088 0.953199 -2.272179 7 1 0 1.821693 2.980882 -0.662205 8 1 0 -0.179895 2.691025 1.275034 9 8 0 0.674459 -1.427230 -1.042992 10 8 0 2.064641 -0.396828 0.424262 11 6 0 2.292770 -1.665293 1.102802 12 1 0 3.268034 -1.512149 1.576812 13 1 0 1.496139 -1.797028 1.843030 14 1 0 2.307970 -2.494532 0.387195 15 1 0 -1.200402 1.181062 -1.229255 16 6 0 -1.510831 0.223803 0.724774 17 8 0 -2.257892 -0.827674 0.241188 18 8 0 -1.518528 0.326162 1.931361 19 6 0 -2.246736 -1.178355 -1.160422 20 1 0 -2.389891 -0.307726 -1.801385 21 1 0 -1.301840 -1.704877 -1.374189 22 1 0 -3.102576 -1.862662 -1.233869 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1424717 0.8364907 0.7051372 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.3374390727 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_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998959 -0.027945 -0.035223 0.007710 Ang= -5.23 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) = -0.141062674881 A.U. after 16 cycles NFock= 15 Conv=0.62D-08 -V/T= 0.9965 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 0.004134065 -0.000295170 0.002964274 2 6 0.000097868 -0.000353142 -0.007415345 3 6 -0.003554413 0.004936195 0.003478829 4 6 -0.002624925 -0.005041641 0.002713528 5 6 -0.003481673 -0.000066984 -0.002854113 6 1 0.001795169 -0.000102540 0.000428082 7 1 0.000038908 -0.000082957 0.001208086 8 1 0.000109647 -0.000680978 -0.000336002 9 8 -0.003751540 -0.001348540 -0.000034558 10 8 0.000466703 -0.000405778 -0.000183621 11 6 -0.000037242 0.000058937 -0.000323377 12 1 -0.000000772 -0.000023603 -0.000000935 13 1 0.000151066 -0.000027122 0.000070382 14 1 0.000048228 0.000018142 -0.000005775 15 1 0.003380834 0.003932666 -0.000246405 16 6 -0.000350093 -0.002004926 -0.001076472 17 8 0.001913142 0.001337437 -0.000432723 18 8 0.000456855 0.000953611 0.000813633 19 6 0.000537427 -0.000617944 0.000269152 20 1 0.000161007 0.000184885 -0.000147948 21 1 0.000738600 -0.000068904 0.001132133 22 1 -0.000228860 -0.000301645 -0.000020823 ------------------------------------------------------------------- Cartesian Forces: Max 0.007415345 RMS 0.001963806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008774909 RMS 0.003079374 Search for a saddle point. Step number 9 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05619 -0.00013 0.00207 0.00508 0.00875 Eigenvalues --- 0.01435 0.01914 0.02370 0.02786 0.03887 Eigenvalues --- 0.04576 0.05259 0.05418 0.06000 0.06026 Eigenvalues --- 0.06030 0.06104 0.06238 0.08449 0.09140 Eigenvalues --- 0.09837 0.11033 0.11294 0.11360 0.11569 Eigenvalues --- 0.13805 0.14039 0.14282 0.14432 0.14911 Eigenvalues --- 0.14949 0.15174 0.15865 0.17692 0.18901 Eigenvalues --- 0.21715 0.24219 0.25349 0.25731 0.25832 Eigenvalues --- 0.26127 0.26221 0.26686 0.27123 0.27304 Eigenvalues --- 0.27687 0.28926 0.30950 0.36262 0.36607 Eigenvalues --- 0.37684 0.39666 0.40775 0.50796 0.51447 Eigenvalues --- 0.65301 0.70894 0.89816 0.92052 1.26950 Eigenvectors required to have negative eigenvalues: D2 D1 D27 D15 D26 1 -0.39344 -0.34648 -0.29528 -0.27050 -0.26692 D4 D13 A4 D16 D29 1 -0.21385 -0.21380 -0.18190 -0.17699 0.17312 RFO step: Lambda0=3.294006016D-04 Lambda=-3.33831414D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.16789422 RMS(Int)= 0.04588613 Iteration 2 RMS(Cart)= 0.07371292 RMS(Int)= 0.00967189 Iteration 3 RMS(Cart)= 0.01544799 RMS(Int)= 0.00028912 Iteration 4 RMS(Cart)= 0.00033787 RMS(Int)= 0.00010179 Iteration 5 RMS(Cart)= 0.00000016 RMS(Int)= 0.00010179 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70179 0.00198 0.00000 -0.00496 -0.00496 2.69683 R2 2.79359 0.00330 0.00000 0.00819 0.00819 2.80178 R3 2.07729 -0.00007 0.00000 -0.00672 -0.00672 2.07057 R4 2.61151 -0.00260 0.00000 -0.00420 -0.00420 2.60731 R5 2.03106 0.00004 0.00000 0.00371 0.00371 2.03477 R6 2.70074 0.00460 0.00000 -0.00651 -0.00651 2.69423 R7 2.03742 -0.00007 0.00000 0.00268 0.00268 2.04011 R8 2.06274 0.00061 0.00000 0.00264 0.00264 2.06538 R9 2.81685 0.00182 0.00000 -0.00225 -0.00225 2.81461 R10 2.29485 -0.00034 0.00000 -0.00276 -0.00276 2.29210 R11 2.58786 0.00002 0.00000 0.00342 0.00342 2.59129 R12 2.75243 0.00010 0.00000 -0.00054 -0.00054 2.75189 R13 2.06947 0.00000 0.00000 -0.00152 -0.00152 2.06795 R14 2.07002 0.00008 0.00000 0.00054 0.00054 2.07056 R15 2.07006 -0.00002 0.00000 0.00365 0.00365 2.07370 R16 2.60314 0.00149 0.00000 0.00476 0.00476 2.60790 R17 2.28836 -0.00061 0.00000 -0.00229 -0.00229 2.28607 R18 2.73039 0.00125 0.00000 0.00341 0.00341 2.73380 R19 2.06086 0.00005 0.00000 0.00142 0.00142 2.06228 R20 2.08363 -0.00054 0.00000 -0.00141 -0.00141 2.08222 R21 2.07537 0.00000 0.00000 -0.00073 -0.00073 2.07464 A1 2.22785 -0.00650 0.00000 -0.04794 -0.04818 2.17967 A2 2.06051 0.00283 0.00000 0.02000 0.01972 2.08024 A3 1.94080 0.00203 0.00000 0.01628 0.01605 1.95684 A4 1.80064 0.00868 0.00000 0.01822 0.01806 1.81870 A5 2.20942 -0.00457 0.00000 -0.02223 -0.02237 2.18705 A6 2.27109 -0.00402 0.00000 0.00198 0.00179 2.27288 A7 1.79427 0.00857 0.00000 0.01608 0.01604 1.81031 A8 2.27956 -0.00408 0.00000 0.00032 0.00027 2.27983 A9 2.20648 -0.00414 0.00000 -0.01766 -0.01769 2.18878 A10 2.15424 -0.00271 0.00000 -0.02480 -0.02491 2.12933 A11 2.04456 0.00032 0.00000 0.02149 0.02135 2.06591 A12 2.02150 0.00054 0.00000 -0.00830 -0.00848 2.01302 A13 2.20842 0.00256 0.00000 0.01676 0.01674 2.22516 A14 1.93158 -0.00065 0.00000 -0.01321 -0.01322 1.91836 A15 2.14159 -0.00198 0.00000 -0.00410 -0.00411 2.13748 A16 2.03825 0.00009 0.00000 0.01033 0.01033 2.04858 A17 1.79194 0.00009 0.00000 0.01500 0.01492 1.80686 A18 1.88140 -0.00011 0.00000 -0.03468 -0.03462 1.84678 A19 1.93596 -0.00004 0.00000 0.02152 0.02148 1.95744 A20 1.95194 0.00009 0.00000 0.00200 0.00204 1.95398 A21 1.95656 0.00002 0.00000 -0.00527 -0.00546 1.95110 A22 1.93960 -0.00006 0.00000 0.00152 0.00161 1.94121 A23 2.09842 0.00314 0.00000 -0.01547 -0.01566 2.08276 A24 2.19045 -0.00213 0.00000 0.00759 0.00740 2.19785 A25 1.99420 -0.00105 0.00000 0.00737 0.00718 2.00138 A26 2.11955 0.00366 0.00000 -0.01094 -0.01094 2.10861 A27 1.95559 -0.00073 0.00000 -0.00212 -0.00212 1.95347 A28 1.88661 0.00207 0.00000 0.00220 0.00219 1.88880 A29 1.78246 -0.00013 0.00000 0.00192 0.00192 1.78438 A30 1.96034 -0.00038 0.00000 -0.00756 -0.00756 1.95278 A31 1.93460 -0.00002 0.00000 0.00360 0.00360 1.93820 A32 1.93618 -0.00076 0.00000 0.00292 0.00291 1.93909 D1 -1.15325 -0.00575 0.00000 -0.04848 -0.04837 -1.20162 D2 2.05136 -0.00710 0.00000 -0.01751 -0.01768 2.03368 D3 2.36823 -0.00081 0.00000 -0.01385 -0.01368 2.35455 D4 -0.71034 -0.00216 0.00000 0.01712 0.01701 -0.69333 D5 2.65008 0.00490 0.00000 0.05638 0.05633 2.70640 D6 -0.55107 0.00359 0.00000 0.04567 0.04557 -0.50550 D7 -0.85014 0.00053 0.00000 0.02550 0.02560 -0.82455 D8 2.23190 -0.00078 0.00000 0.01479 0.01484 2.24674 D9 -0.30670 -0.00877 0.00000 -0.03077 -0.03059 -0.33729 D10 2.75582 -0.00409 0.00000 -0.04863 -0.04855 2.70726 D11 2.76872 -0.00735 0.00000 -0.06451 -0.06459 2.70412 D12 -0.45196 -0.00267 0.00000 -0.08237 -0.08255 -0.53451 D13 -1.05643 -0.00150 0.00000 -0.01383 -0.01369 -1.07011 D14 2.47495 0.00383 0.00000 0.02179 0.02176 2.49671 D15 2.15977 -0.00588 0.00000 0.00203 0.00206 2.16183 D16 -0.59204 -0.00056 0.00000 0.03764 0.03750 -0.55453 D17 -3.08651 -0.00659 0.00000 -0.08574 -0.08581 3.11087 D18 0.07241 -0.00343 0.00000 -0.04756 -0.04761 0.02480 D19 0.41512 -0.00094 0.00000 -0.04844 -0.04839 0.36674 D20 -2.70914 0.00222 0.00000 -0.01027 -0.01019 -2.71933 D21 3.11206 0.00018 0.00000 -0.01492 -0.01498 3.09708 D22 -0.08640 -0.00089 0.00000 -0.02428 -0.02423 -0.11063 D23 2.75524 0.00004 0.00000 -0.42657 -0.42637 2.32887 D24 -1.46492 0.00014 0.00000 -0.43184 -0.43181 -1.89673 D25 0.66220 -0.00002 0.00000 -0.43926 -0.43949 0.22271 D26 0.12906 -0.00074 0.00000 0.16541 0.16538 0.29444 D27 -3.02801 -0.00358 0.00000 0.13135 0.13138 -2.89663 D28 -0.84027 -0.00051 0.00000 -0.02180 -0.02181 -0.86208 D29 1.32898 0.00000 0.00000 -0.03126 -0.03127 1.29772 D30 -2.91138 -0.00008 0.00000 -0.02616 -0.02616 -2.93754 Item Value Threshold Converged? Maximum Force 0.008775 0.000450 NO RMS Force 0.003079 0.000300 NO Maximum Displacement 0.791872 0.001800 NO RMS Displacement 0.217274 0.001200 NO Predicted change in Energy=-1.755819D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.229491 1.290894 -0.060564 2 6 0 -2.234385 2.551579 -0.729347 3 6 0 -1.048079 2.565764 -1.433713 4 6 0 -0.257265 1.572991 -0.784326 5 6 0 -2.358983 -0.025171 -0.730950 6 1 0 -2.515362 1.245497 0.996210 7 1 0 -2.975349 3.322001 -0.599646 8 1 0 -0.766791 3.104461 -2.325997 9 8 0 -1.963363 -1.099651 -0.330743 10 8 0 -3.093786 0.106854 -1.881151 11 6 0 -3.273588 -1.083059 -2.701154 12 1 0 -4.343326 -1.075797 -2.931635 13 1 0 -2.660754 -0.924722 -3.595526 14 1 0 -2.976862 -1.998147 -2.173176 15 1 0 0.024098 1.654108 0.268667 16 6 0 0.635918 0.722185 -1.619038 17 8 0 1.437311 -0.220189 -1.007307 18 8 0 0.779334 0.805740 -2.817332 19 6 0 1.174763 -0.647939 0.349503 20 1 0 1.039813 0.198671 1.024777 21 1 0 0.293068 -1.308685 0.337918 22 1 0 2.085612 -1.208582 0.597123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.427102 0.000000 3 C 2.215076 1.379730 0.000000 4 C 2.119690 2.206731 1.425724 0.000000 5 C 1.482637 2.579761 2.987522 2.640869 0.000000 6 H 1.095698 2.182280 3.130583 2.894229 2.149915 7 H 2.229868 1.076755 2.232024 3.237457 3.405981 8 H 3.249723 2.238036 1.079578 2.231987 3.856662 9 O 2.420439 3.682909 3.935677 3.203049 1.212925 10 O 2.337412 2.835825 3.229761 3.376157 1.371250 11 C 3.701149 4.263632 4.457937 4.452756 2.416057 12 H 4.279319 4.738730 5.134529 5.321927 3.143954 13 H 4.194151 4.525643 4.411083 4.462979 3.017624 14 H 3.979885 4.830727 5.009620 4.698738 2.520798 15 H 2.306291 2.627210 2.208795 1.092949 3.081929 16 C 3.311018 3.518078 2.503792 1.489426 3.211958 17 O 4.077393 4.608830 3.757728 2.477257 3.811333 18 O 4.109522 4.060805 2.889900 2.407556 3.859072 19 C 3.939058 4.798242 4.295203 2.875553 3.747343 20 H 3.613761 4.396988 4.000824 2.616108 3.832036 21 H 3.644160 4.735896 4.466397 3.141076 3.134209 22 H 5.029916 5.878836 5.309426 3.890325 4.787345 6 7 8 9 10 6 H 0.000000 7 H 2.658988 0.000000 8 H 4.189309 2.811644 0.000000 9 O 2.750495 4.543945 4.804933 0.000000 10 O 3.148061 3.463156 3.820791 2.266556 0.000000 11 C 4.434814 4.889769 4.894905 2.708470 1.456237 12 H 4.915061 5.162380 5.534705 3.525540 2.015820 13 H 5.080849 5.206623 4.629591 3.343017 2.047132 14 H 4.558422 5.547971 5.562767 2.286708 2.128375 15 H 2.673039 3.540129 3.075924 3.448548 4.091077 16 C 4.128431 4.565025 2.853528 3.425646 3.789200 17 O 4.667541 5.673171 4.201226 3.577119 4.626165 18 O 5.058805 5.034615 2.813544 4.163655 4.045483 19 C 4.197660 5.821060 5.000843 3.242624 4.875043 20 H 3.706202 5.339988 4.789062 3.541489 5.053661 21 H 3.852852 5.744983 5.262661 2.362686 4.289382 22 H 5.229793 6.897229 5.939964 4.155358 5.890534 11 12 13 14 15 11 C 0.000000 12 H 1.094310 0.000000 13 H 1.095691 1.815110 0.000000 14 H 1.097357 1.814721 1.809764 0.000000 15 H 5.214081 6.063720 5.365704 5.320462 0.000000 16 C 4.440058 5.454221 4.181729 4.556255 2.192312 17 O 5.079983 6.152306 4.897896 4.899521 2.671754 18 O 4.472944 5.458470 3.928649 4.731355 3.288388 19 C 5.411438 6.434146 5.509179 5.042118 2.574876 20 H 5.842159 6.801151 6.025231 5.584496 1.929165 21 H 4.691257 5.678059 4.934012 4.180118 2.975783 22 H 6.294077 7.334917 6.339312 5.824656 3.542982 16 17 18 19 20 16 C 0.000000 17 O 1.380041 0.000000 18 O 1.209735 2.182121 0.000000 19 C 2.458200 1.446664 3.506906 0.000000 20 H 2.725244 2.112538 3.898485 1.091309 0.000000 21 H 2.841066 2.074548 3.829210 1.101865 1.817011 22 H 3.277323 1.992840 4.174010 1.097854 1.804701 21 22 21 H 0.000000 22 H 1.813953 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.958437 0.920338 -1.235626 2 6 0 1.023251 2.158459 -0.528890 3 6 0 -0.026118 2.093616 0.364572 4 6 0 -0.872821 1.084489 -0.180812 5 6 0 1.255136 -0.408102 -0.647892 6 1 0 1.062824 0.921546 -2.326340 7 1 0 1.698295 2.967346 -0.751190 8 1 0 -0.174711 2.590216 1.311566 9 8 0 0.843221 -1.487479 -1.017296 10 8 0 2.167910 -0.276529 0.366927 11 6 0 2.534157 -1.481237 1.098480 12 1 0 3.626201 -1.429575 1.146289 13 1 0 2.075544 -1.380415 2.088454 14 1 0 2.191235 -2.392758 0.592785 15 1 0 -1.331664 1.184548 -1.167721 16 6 0 -1.574924 0.166163 0.758401 17 8 0 -2.427794 -0.794326 0.253836 18 8 0 -1.516683 0.205528 1.966092 19 6 0 -2.381033 -1.166667 -1.143308 20 1 0 -2.398334 -0.294014 -1.798391 21 1 0 -1.482985 -1.784194 -1.305409 22 1 0 -3.296138 -1.762612 -1.256069 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1826908 0.7653965 0.6723618 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 430.5601128949 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_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999805 0.004440 -0.011239 -0.015597 Ang= 2.26 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) = -0.141136079015 A.U. after 16 cycles NFock= 15 Conv=0.82D-08 -V/T= 0.9964 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 0.003770451 -0.001390887 -0.000971897 2 6 -0.003647255 0.001445187 0.000396131 3 6 0.001649633 0.001364600 -0.001763920 4 6 -0.003665655 -0.003697057 0.001821682 5 6 0.000822807 0.001059728 0.000034366 6 1 0.000697972 -0.000353278 0.000321861 7 1 0.000537033 0.000454847 0.000064389 8 1 -0.000674423 -0.000045208 -0.000214609 9 8 0.001287550 0.000124901 0.000850053 10 8 0.001739347 -0.000035821 -0.000312967 11 6 -0.000913279 0.000409179 -0.000244197 12 1 -0.000242508 -0.000769070 -0.000478125 13 1 0.000217346 0.000027896 0.000237005 14 1 -0.000061139 0.000653622 0.000279287 15 1 -0.000546642 0.000681790 -0.000290095 16 6 -0.000657608 0.000443604 -0.000314852 17 8 -0.000042599 -0.001086731 0.000529851 18 8 0.000508930 0.000663277 0.000578673 19 6 -0.000988497 -0.000575468 -0.000822057 20 1 0.000417828 0.000169857 0.000132108 21 1 -0.000046201 0.000827511 0.000208109 22 1 -0.000163091 -0.000372481 -0.000040796 ------------------------------------------------------------------- Cartesian Forces: Max 0.003770451 RMS 0.001164699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014989503 RMS 0.003088054 Search for a saddle point. Step number 10 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05557 -0.00343 0.00358 0.00540 0.00872 Eigenvalues --- 0.01438 0.01974 0.02375 0.02784 0.03885 Eigenvalues --- 0.04608 0.05262 0.05420 0.05999 0.06026 Eigenvalues --- 0.06029 0.06104 0.06238 0.08484 0.09179 Eigenvalues --- 0.09828 0.11012 0.11297 0.11355 0.11573 Eigenvalues --- 0.13828 0.14043 0.14304 0.14432 0.14907 Eigenvalues --- 0.14978 0.15167 0.15882 0.17693 0.18901 Eigenvalues --- 0.21715 0.24218 0.25349 0.25764 0.25832 Eigenvalues --- 0.26129 0.26222 0.26686 0.27125 0.27304 Eigenvalues --- 0.27687 0.28939 0.30952 0.36264 0.36608 Eigenvalues --- 0.37683 0.39669 0.40774 0.50823 0.51499 Eigenvalues --- 0.65357 0.70902 0.89818 0.92052 1.27404 Eigenvectors required to have negative eigenvalues: D2 D1 D27 D15 D26 1 -0.39579 -0.35138 -0.28104 -0.26964 -0.24931 D13 D4 A4 D16 D29 1 -0.21492 -0.21286 -0.18022 -0.17468 0.17187 RFO step: Lambda0=3.719678320D-04 Lambda=-4.78386504D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.22936714 RMS(Int)= 0.03664386 Iteration 2 RMS(Cart)= 0.06191709 RMS(Int)= 0.00253678 Iteration 3 RMS(Cart)= 0.00317120 RMS(Int)= 0.00012349 Iteration 4 RMS(Cart)= 0.00000971 RMS(Int)= 0.00012329 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012329 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69683 0.00013 0.00000 -0.00641 -0.00641 2.69043 R2 2.80178 -0.00172 0.00000 -0.00692 -0.00692 2.79485 R3 2.07057 0.00014 0.00000 0.00495 0.00495 2.07552 R4 2.60731 -0.00355 0.00000 0.02072 0.02072 2.62803 R5 2.03477 -0.00004 0.00000 -0.00354 -0.00354 2.03123 R6 2.69423 0.00000 0.00000 -0.00034 -0.00034 2.69389 R7 2.04011 -0.00002 0.00000 -0.00207 -0.00207 2.03804 R8 2.06538 -0.00037 0.00000 -0.00221 -0.00221 2.06316 R9 2.81461 -0.00077 0.00000 0.00002 0.00002 2.81462 R10 2.29210 0.00059 0.00000 0.00635 0.00635 2.29844 R11 2.59129 0.00007 0.00000 -0.00431 -0.00431 2.58697 R12 2.75189 -0.00002 0.00000 0.00157 0.00157 2.75346 R13 2.06795 0.00033 0.00000 -0.00072 -0.00072 2.06722 R14 2.07056 -0.00007 0.00000 0.00081 0.00081 2.07137 R15 2.07370 -0.00043 0.00000 0.00139 0.00139 2.07510 R16 2.60790 0.00023 0.00000 0.00076 0.00076 2.60866 R17 2.28607 -0.00047 0.00000 0.00083 0.00083 2.28690 R18 2.73380 -0.00036 0.00000 -0.00325 -0.00325 2.73055 R19 2.06228 0.00016 0.00000 0.00177 0.00177 2.06405 R20 2.08222 -0.00046 0.00000 -0.00817 -0.00817 2.07405 R21 2.07464 0.00005 0.00000 0.00266 0.00266 2.07730 A1 2.17967 0.00090 0.00000 0.02830 0.02787 2.20754 A2 2.08024 -0.00014 0.00000 -0.00067 -0.00110 2.07913 A3 1.95684 0.00007 0.00000 -0.00987 -0.01033 1.94651 A4 1.81870 -0.01499 0.00000 -0.01693 -0.01694 1.80176 A5 2.18705 0.00756 0.00000 0.02933 0.02931 2.21635 A6 2.27288 0.00723 0.00000 -0.01311 -0.01311 2.25978 A7 1.81031 -0.01415 0.00000 -0.01192 -0.01197 1.79834 A8 2.27983 0.00650 0.00000 -0.01322 -0.01325 2.26657 A9 2.18878 0.00729 0.00000 0.02351 0.02344 2.21222 A10 2.12933 -0.00062 0.00000 -0.00175 -0.00176 2.12756 A11 2.06591 0.00116 0.00000 -0.01255 -0.01258 2.05333 A12 2.01302 0.00018 0.00000 0.00994 0.00990 2.02292 A13 2.22516 -0.00181 0.00000 -0.03672 -0.03676 2.18840 A14 1.91836 0.00082 0.00000 0.03107 0.03104 1.94939 A15 2.13748 0.00106 0.00000 0.00658 0.00655 2.14403 A16 2.04858 -0.00010 0.00000 0.00295 0.00295 2.05153 A17 1.80686 0.00169 0.00000 0.02361 0.02360 1.83046 A18 1.84678 -0.00030 0.00000 -0.02648 -0.02645 1.82033 A19 1.95744 -0.00121 0.00000 0.00464 0.00458 1.96202 A20 1.95398 -0.00002 0.00000 0.00208 0.00219 1.95617 A21 1.95110 -0.00022 0.00000 -0.00690 -0.00698 1.94412 A22 1.94121 0.00012 0.00000 0.00334 0.00331 1.94452 A23 2.08276 -0.00059 0.00000 0.02178 0.02153 2.10429 A24 2.19785 0.00014 0.00000 -0.01287 -0.01312 2.18473 A25 2.00138 0.00052 0.00000 -0.00701 -0.00726 1.99412 A26 2.10861 -0.00207 0.00000 0.00491 0.00491 2.11352 A27 1.95347 -0.00024 0.00000 -0.02532 -0.02535 1.92812 A28 1.88880 0.00017 0.00000 0.03966 0.03967 1.92847 A29 1.78438 0.00022 0.00000 -0.00307 -0.00317 1.78121 A30 1.95278 -0.00017 0.00000 0.00860 0.00866 1.96143 A31 1.93820 -0.00003 0.00000 -0.00472 -0.00488 1.93333 A32 1.93909 0.00009 0.00000 -0.01565 -0.01571 1.92338 D1 -1.20162 0.00226 0.00000 0.08967 0.08967 -1.11195 D2 2.03368 0.00406 0.00000 0.09823 0.09838 2.13206 D3 2.35455 -0.00021 0.00000 0.03931 0.03916 2.39372 D4 -0.69333 0.00159 0.00000 0.04787 0.04787 -0.64546 D5 2.70640 -0.00139 0.00000 0.13302 0.13311 2.83952 D6 -0.50550 -0.00016 0.00000 0.14860 0.14854 -0.35696 D7 -0.82455 0.00088 0.00000 0.18146 0.18152 -0.64302 D8 2.24674 0.00210 0.00000 0.19704 0.19694 2.44368 D9 -0.33729 0.00587 0.00000 -0.00941 -0.00961 -0.34690 D10 2.70726 0.00198 0.00000 -0.02645 -0.02639 2.68087 D11 2.70412 0.00387 0.00000 -0.01537 -0.01543 2.68870 D12 -0.53451 -0.00002 0.00000 -0.03241 -0.03220 -0.56671 D13 -1.07011 -0.00086 0.00000 0.02186 0.02175 -1.04836 D14 2.49671 -0.00286 0.00000 0.03138 0.03123 2.52793 D15 2.16183 0.00271 0.00000 0.04026 0.04042 2.20224 D16 -0.55453 0.00072 0.00000 0.04978 0.04989 -0.50464 D17 3.11087 0.00356 0.00000 0.15806 0.15800 -3.01432 D18 0.02480 0.00187 0.00000 0.11433 0.11435 0.13915 D19 0.36674 0.00191 0.00000 0.16932 0.16930 0.53604 D20 -2.71933 0.00023 0.00000 0.12559 0.12565 -2.59368 D21 3.09708 -0.00017 0.00000 0.00189 0.00172 3.09880 D22 -0.11063 0.00084 0.00000 0.01440 0.01457 -0.09606 D23 2.32887 0.00003 0.00000 -0.29561 -0.29545 2.03342 D24 -1.89673 0.00064 0.00000 -0.29388 -0.29399 -2.19073 D25 0.22271 -0.00011 0.00000 -0.30430 -0.30435 -0.08164 D26 0.29444 -0.00101 0.00000 -0.21319 -0.21328 0.08116 D27 -2.89663 0.00048 0.00000 -0.17454 -0.17446 -3.07108 D28 -0.86208 -0.00094 0.00000 -0.23148 -0.23130 -1.09338 D29 1.29772 -0.00119 0.00000 -0.20950 -0.20959 1.08813 D30 -2.93754 -0.00091 0.00000 -0.21226 -0.21234 3.13331 Item Value Threshold Converged? Maximum Force 0.014990 0.000450 NO RMS Force 0.003088 0.000300 NO Maximum Displacement 0.903201 0.001800 NO RMS Displacement 0.267468 0.001200 NO Predicted change in Energy=-3.687431D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.256337 1.374960 -0.008845 2 6 0 -2.275626 2.631463 -0.678013 3 6 0 -1.117019 2.600654 -1.446593 4 6 0 -0.333411 1.596173 -0.806941 5 6 0 -2.337584 0.040506 -0.641294 6 1 0 -2.519413 1.332652 1.056662 7 1 0 -2.973143 3.434890 -0.525208 8 1 0 -0.885028 3.110578 -2.368161 9 8 0 -2.027797 -1.009828 -0.111976 10 8 0 -2.876958 0.108017 -1.897713 11 6 0 -2.965937 -1.130419 -2.660208 12 1 0 -4.037666 -1.293942 -2.806267 13 1 0 -2.451271 -0.906230 -3.601662 14 1 0 -2.498908 -1.977068 -2.139747 15 1 0 -0.023649 1.683391 0.236332 16 6 0 0.520170 0.732181 -1.669110 17 8 0 1.186363 -0.352612 -1.135225 18 8 0 0.709387 0.898450 -2.852781 19 6 0 0.998066 -0.738954 0.244321 20 1 0 1.332891 0.057064 0.913090 21 1 0 -0.046334 -1.024315 0.424313 22 1 0 1.651739 -1.618810 0.327620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423712 0.000000 3 C 2.206239 1.390696 0.000000 4 C 2.093689 2.204687 1.425545 0.000000 5 C 1.478973 2.591958 2.948329 2.542488 0.000000 6 H 1.098319 2.180696 3.137008 2.884625 2.141438 7 H 2.241373 1.074883 2.233852 3.229309 3.455323 8 H 3.234073 2.240517 1.078485 2.243906 3.810162 9 O 2.397933 3.693348 3.955541 3.185147 1.216284 10 O 2.357570 2.866539 3.084499 3.142296 1.368967 11 C 3.716205 4.307828 4.337311 4.218897 2.417003 12 H 4.256964 4.800319 5.054382 5.106033 3.059108 13 H 4.260300 4.592804 4.326984 4.307878 3.110147 14 H 3.979406 4.839946 4.831731 4.385635 2.518331 15 H 2.267187 2.608883 2.206596 1.091777 2.970454 16 C 3.298277 3.522218 2.494212 1.489435 3.114735 17 O 4.013156 4.593377 3.758231 2.493040 3.580043 18 O 4.136491 4.079615 2.865419 2.399939 3.861448 19 C 3.888941 4.788264 4.299506 2.886313 3.538139 20 H 3.933113 4.709621 4.247354 2.846740 3.986072 21 H 3.290633 4.421491 4.217471 2.909529 2.742114 22 H 4.934463 5.873696 5.349554 3.945144 4.427959 6 7 8 9 10 6 H 0.000000 7 H 2.669754 0.000000 8 H 4.190662 2.803904 0.000000 9 O 2.663572 4.562889 4.834671 0.000000 10 O 3.218058 3.600153 3.633797 2.271455 0.000000 11 C 4.481208 5.039873 4.733026 2.718112 1.457066 12 H 4.911854 5.357079 5.434231 3.373351 2.034258 13 H 5.168870 5.346236 4.484349 3.516812 2.028140 14 H 4.601271 5.667532 5.342371 2.295507 2.132858 15 H 2.650434 3.513860 3.092284 3.375109 3.895808 16 C 4.126676 4.562497 2.849566 3.457079 3.461549 17 O 4.623555 5.658514 4.219536 3.436539 4.159826 18 O 5.088951 5.041047 2.769572 4.318069 3.794577 19 C 4.162224 5.812370 5.018964 3.058785 4.507935 20 H 4.060540 5.658652 5.000972 3.671954 5.062217 21 H 3.474375 5.417778 5.059512 2.052806 3.832286 22 H 5.161505 6.903385 6.005792 3.755408 5.333210 11 12 13 14 15 11 C 0.000000 12 H 1.093927 0.000000 13 H 1.096119 1.816486 0.000000 14 H 1.098094 1.810714 1.812776 0.000000 15 H 4.996451 5.851005 5.227780 5.017132 0.000000 16 C 4.074861 5.115874 3.904947 4.083670 2.198009 17 O 4.491342 5.564977 4.429694 4.150801 2.736896 18 O 4.202547 5.229079 3.715838 4.366942 3.270488 19 C 4.929792 5.913771 5.168896 4.409709 2.629015 20 H 5.714762 6.670961 5.969154 5.304733 2.223318 21 H 4.248483 5.141991 4.691070 3.673862 2.714318 22 H 5.521645 6.503546 5.725531 4.841912 3.704023 16 17 18 19 20 16 C 0.000000 17 O 1.380443 0.000000 18 O 1.210176 2.177765 0.000000 19 C 2.460455 1.444943 3.515176 0.000000 20 H 2.789992 2.094015 3.908769 1.092248 0.000000 21 H 2.790811 2.098305 3.873950 1.097543 1.819491 22 H 3.285504 1.989911 4.164081 1.099260 1.803606 21 22 21 H 0.000000 22 H 1.801728 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 1.130546 0.895398 -1.203251 2 6 0 1.271689 2.120425 -0.491672 3 6 0 0.189458 2.107835 0.381628 4 6 0 -0.697101 1.166542 -0.218505 5 6 0 1.206773 -0.466889 -0.632529 6 1 0 1.291048 0.886732 -2.289744 7 1 0 1.989353 2.898321 -0.679319 8 1 0 0.068701 2.587980 1.339756 9 8 0 0.799528 -1.479339 -1.169598 10 8 0 1.863289 -0.476237 0.568708 11 6 0 1.963866 -1.748523 1.271712 12 1 0 3.035549 -1.964793 1.309120 13 1 0 1.550252 -1.542062 2.265580 14 1 0 1.410742 -2.551162 0.766110 15 1 0 -1.098079 1.311275 -1.223615 16 6 0 -1.506860 0.305014 0.687296 17 8 0 -2.270624 -0.726050 0.178186 18 8 0 -1.577025 0.429183 1.889039 19 6 0 -2.230054 -1.061559 -1.226680 20 1 0 -2.587437 -0.224084 -1.829937 21 1 0 -1.221673 -1.384455 -1.515653 22 1 0 -2.929710 -1.907673 -1.280964 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1197603 0.8480135 0.7304371 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.9817050682 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_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998444 -0.001966 0.033143 0.044801 Ang= -6.39 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) = -0.142170451206 A.U. after 16 cycles NFock= 15 Conv=0.68D-08 -V/T= 0.9964 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 -0.002522491 0.002121190 0.001886661 2 6 0.003102217 -0.001778176 -0.003621381 3 6 -0.003404700 0.000494712 0.003078913 4 6 0.002960488 0.001127099 -0.000636645 5 6 -0.002062337 -0.001580371 0.000368018 6 1 0.000447854 0.000108783 -0.000079580 7 1 -0.000444431 -0.000539282 0.000773221 8 1 0.000771458 -0.000457012 -0.000052679 9 8 -0.001574143 -0.000404099 -0.001772404 10 8 0.001052624 -0.000342805 0.000500967 11 6 -0.000722509 0.000007122 0.000180616 12 1 -0.000157176 -0.000606673 -0.000345446 13 1 0.000208199 0.000011705 0.000076853 14 1 -0.000090277 0.001158439 0.000323687 15 1 0.000975984 0.000580374 -0.000285565 16 6 -0.000072957 -0.001672169 -0.000387418 17 8 -0.000539187 0.001133112 -0.000307792 18 8 0.000816631 0.000298492 -0.000419268 19 6 0.001805944 0.001205719 0.001119216 20 1 0.000171026 -0.000372575 -0.000089924 21 1 -0.000695977 -0.000574274 -0.000049233 22 1 -0.000026241 0.000080690 -0.000260817 ------------------------------------------------------------------- Cartesian Forces: Max 0.003621381 RMS 0.001260509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012815000 RMS 0.002770395 Search for a saddle point. Step number 11 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05624 0.00018 0.00379 0.00534 0.00875 Eigenvalues --- 0.01448 0.01996 0.02375 0.02786 0.03888 Eigenvalues --- 0.04637 0.05263 0.05426 0.05998 0.06028 Eigenvalues --- 0.06029 0.06107 0.06242 0.08511 0.09193 Eigenvalues --- 0.09834 0.11034 0.11304 0.11352 0.11575 Eigenvalues --- 0.13879 0.14052 0.14305 0.14446 0.14900 Eigenvalues --- 0.15008 0.15169 0.15905 0.17696 0.18906 Eigenvalues --- 0.21715 0.24218 0.25350 0.25808 0.25831 Eigenvalues --- 0.26132 0.26221 0.26686 0.27126 0.27305 Eigenvalues --- 0.27686 0.28959 0.30956 0.36266 0.36615 Eigenvalues --- 0.37684 0.39677 0.40777 0.50876 0.51568 Eigenvalues --- 0.65424 0.70914 0.89822 0.92052 1.28033 Eigenvectors required to have negative eigenvalues: D2 D1 D15 D27 D26 1 -0.39745 -0.35183 -0.26993 -0.26901 -0.23636 D13 D4 D29 A4 D28 1 -0.21448 -0.21343 0.18336 -0.18123 0.17887 RFO step: Lambda0=1.048715062D-04 Lambda=-1.32851616D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08287116 RMS(Int)= 0.00085026 Iteration 2 RMS(Cart)= 0.00186937 RMS(Int)= 0.00003326 Iteration 3 RMS(Cart)= 0.00000146 RMS(Int)= 0.00003325 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003325 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69043 0.00004 0.00000 0.00207 0.00207 2.69249 R2 2.79485 0.00205 0.00000 0.00316 0.00316 2.79801 R3 2.07552 -0.00019 0.00000 -0.00505 -0.00505 2.07047 R4 2.62803 0.00132 0.00000 -0.01176 -0.01176 2.61628 R5 2.03123 0.00000 0.00000 0.00203 0.00203 2.03327 R6 2.69389 0.00110 0.00000 0.00052 0.00052 2.69441 R7 2.03804 -0.00001 0.00000 0.00189 0.00189 2.03993 R8 2.06316 0.00005 0.00000 -0.00093 -0.00093 2.06223 R9 2.81462 0.00101 0.00000 0.00015 0.00015 2.81478 R10 2.29844 -0.00082 0.00000 -0.00252 -0.00252 2.29592 R11 2.58697 -0.00078 0.00000 0.00292 0.00292 2.58989 R12 2.75346 -0.00056 0.00000 -0.00057 -0.00057 2.75289 R13 2.06722 0.00029 0.00000 -0.00037 -0.00037 2.06685 R14 2.07137 0.00003 0.00000 -0.00015 -0.00015 2.07122 R15 2.07510 -0.00078 0.00000 -0.00160 -0.00160 2.07350 R16 2.60866 -0.00065 0.00000 -0.00307 -0.00307 2.60559 R17 2.28690 0.00058 0.00000 0.00012 0.00012 2.28702 R18 2.73055 0.00043 0.00000 0.00161 0.00161 2.73215 R19 2.06405 -0.00027 0.00000 -0.00220 -0.00220 2.06185 R20 2.07405 0.00080 0.00000 0.00381 0.00381 2.07786 R21 2.07730 -0.00010 0.00000 0.00065 0.00065 2.07795 A1 2.20754 -0.00266 0.00000 -0.03173 -0.03185 2.17569 A2 2.07913 0.00108 0.00000 0.01173 0.01160 2.09073 A3 1.94651 0.00075 0.00000 0.01214 0.01202 1.95853 A4 1.80176 0.01281 0.00000 0.00785 0.00783 1.80960 A5 2.21635 -0.00692 0.00000 -0.01975 -0.01976 2.19660 A6 2.25978 -0.00574 0.00000 0.01091 0.01088 2.27066 A7 1.79834 0.01192 0.00000 0.00811 0.00810 1.80644 A8 2.26657 -0.00513 0.00000 0.01072 0.01072 2.27730 A9 2.21222 -0.00638 0.00000 -0.01819 -0.01820 2.19402 A10 2.12756 -0.00043 0.00000 -0.00886 -0.00887 2.11869 A11 2.05333 -0.00021 0.00000 0.00941 0.00940 2.06274 A12 2.02292 -0.00020 0.00000 -0.00444 -0.00445 2.01847 A13 2.18840 0.00294 0.00000 0.02048 0.02047 2.20888 A14 1.94939 -0.00115 0.00000 -0.01260 -0.01260 1.93679 A15 2.14403 -0.00182 0.00000 -0.00759 -0.00760 2.13643 A16 2.05153 -0.00136 0.00000 -0.00513 -0.00513 2.04640 A17 1.83046 0.00142 0.00000 0.01079 0.01079 1.84125 A18 1.82033 -0.00002 0.00000 0.00030 0.00028 1.82061 A19 1.96202 -0.00177 0.00000 -0.01155 -0.01155 1.95047 A20 1.95617 0.00005 0.00000 0.00166 0.00164 1.95781 A21 1.94412 0.00010 0.00000 -0.00013 -0.00012 1.94400 A22 1.94452 0.00022 0.00000 -0.00071 -0.00073 1.94379 A23 2.10429 0.00048 0.00000 -0.00797 -0.00799 2.09630 A24 2.18473 0.00005 0.00000 0.00510 0.00507 2.18980 A25 1.99412 -0.00055 0.00000 0.00275 0.00273 1.99684 A26 2.11352 0.00223 0.00000 0.00210 0.00210 2.11561 A27 1.92812 0.00036 0.00000 -0.00107 -0.00107 1.92704 A28 1.92847 -0.00003 0.00000 -0.00051 -0.00052 1.92795 A29 1.78121 -0.00060 0.00000 -0.00500 -0.00500 1.77621 A30 1.96143 0.00035 0.00000 0.00884 0.00883 1.97026 A31 1.93333 -0.00006 0.00000 -0.00040 -0.00041 1.93292 A32 1.92338 -0.00011 0.00000 -0.00327 -0.00328 1.92010 D1 -1.11195 -0.00288 0.00000 -0.05645 -0.05640 -1.16834 D2 2.13206 -0.00428 0.00000 -0.04794 -0.04799 2.08407 D3 2.39372 -0.00019 0.00000 -0.03188 -0.03182 2.36190 D4 -0.64546 -0.00159 0.00000 -0.02336 -0.02342 -0.66888 D5 2.83952 0.00201 0.00000 0.03403 0.03399 2.87351 D6 -0.35696 0.00142 0.00000 0.03944 0.03943 -0.31753 D7 -0.64302 -0.00038 0.00000 0.01177 0.01178 -0.63125 D8 2.44368 -0.00098 0.00000 0.01718 0.01722 2.46090 D9 -0.34690 -0.00588 0.00000 -0.00834 -0.00832 -0.35523 D10 2.68087 -0.00218 0.00000 -0.00367 -0.00358 2.67729 D11 2.68870 -0.00448 0.00000 -0.01969 -0.01978 2.66892 D12 -0.56671 -0.00078 0.00000 -0.01502 -0.01503 -0.58175 D13 -1.04836 0.00064 0.00000 -0.00179 -0.00182 -1.05018 D14 2.52793 0.00287 0.00000 0.00919 0.00915 2.53708 D15 2.20224 -0.00295 0.00000 -0.00872 -0.00868 2.19356 D16 -0.50464 -0.00072 0.00000 0.00225 0.00229 -0.50236 D17 -3.01432 -0.00331 0.00000 0.03865 0.03864 -2.97568 D18 0.13915 -0.00140 0.00000 0.05205 0.05205 0.19120 D19 0.53604 -0.00115 0.00000 0.05035 0.05035 0.58638 D20 -2.59368 0.00076 0.00000 0.06375 0.06375 -2.52993 D21 3.09880 0.00042 0.00000 0.01974 0.01977 3.11857 D22 -0.09606 0.00002 0.00000 0.02603 0.02599 -0.07006 D23 2.03342 -0.00010 0.00000 -0.00650 -0.00653 2.02689 D24 -2.19073 0.00056 0.00000 0.00013 0.00013 -2.19060 D25 -0.08164 -0.00014 0.00000 -0.00681 -0.00678 -0.08841 D26 0.08116 -0.00052 0.00000 -0.03559 -0.03560 0.04555 D27 -3.07108 -0.00223 0.00000 -0.04758 -0.04757 -3.11866 D28 -1.09338 -0.00027 0.00000 -0.03997 -0.03996 -1.13335 D29 1.08813 0.00042 0.00000 -0.02974 -0.02974 1.05839 D30 3.13331 -0.00004 0.00000 -0.03637 -0.03637 3.09694 Item Value Threshold Converged? Maximum Force 0.012815 0.000450 NO RMS Force 0.002770 0.000300 NO Maximum Displacement 0.243209 0.001800 NO RMS Displacement 0.082504 0.001200 NO Predicted change in Energy=-6.332698D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.239633 1.325308 -0.010549 2 6 0 -2.278637 2.572462 -0.698412 3 6 0 -1.122464 2.562724 -1.459949 4 6 0 -0.302956 1.594695 -0.808569 5 6 0 -2.362618 0.000827 -0.660879 6 1 0 -2.476802 1.285571 1.058383 7 1 0 -2.998466 3.356594 -0.541346 8 1 0 -0.890675 3.062186 -2.388443 9 8 0 -2.080833 -1.074780 -0.171220 10 8 0 -2.910163 0.117588 -1.911825 11 6 0 -3.066308 -1.105019 -2.688367 12 1 0 -4.144303 -1.227661 -2.826696 13 1 0 -2.549469 -0.894707 -3.631739 14 1 0 -2.627609 -1.970729 -2.176463 15 1 0 0.002794 1.716408 0.231913 16 6 0 0.591025 0.749925 -1.648701 17 8 0 1.251421 -0.324696 -1.091736 18 8 0 0.829123 0.930127 -2.821523 19 6 0 1.052879 -0.690496 0.292854 20 1 0 1.419677 0.098461 0.951236 21 1 0 -0.001101 -0.944703 0.475966 22 1 0 1.677651 -1.591286 0.378659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424805 0.000000 3 C 2.209078 1.384474 0.000000 4 C 2.111901 2.207143 1.425822 0.000000 5 C 1.480644 2.573280 2.956317 2.608532 0.000000 6 H 1.095647 2.186707 3.131668 2.882130 2.149294 7 H 2.232419 1.075959 2.234602 3.231327 3.417567 8 H 3.238953 2.241088 1.079486 2.234937 3.810907 9 O 2.410696 3.690452 3.976271 3.270040 1.214948 10 O 2.350117 2.810267 3.062475 3.193204 1.370512 11 C 3.709527 4.254904 4.328958 4.296302 2.414287 12 H 4.251600 4.738273 5.036519 5.176338 3.061755 13 H 4.258813 4.549617 4.325141 4.383404 3.108522 14 H 3.963026 4.790303 4.830222 4.470726 2.500849 15 H 2.289154 2.608306 2.201103 1.091284 3.055400 16 C 3.320728 3.529823 2.501582 1.489517 3.203271 17 O 4.009855 4.583616 3.756076 2.486028 3.654160 18 O 4.180313 4.106463 2.885819 2.403173 3.964744 19 C 3.872487 4.767442 4.288109 2.876373 3.612915 20 H 3.977529 4.745476 4.283560 2.881509 4.112688 21 H 3.225008 4.351642 4.160200 2.861763 2.786253 22 H 4.899298 5.843722 5.336377 3.934817 4.465337 6 7 8 9 10 6 H 0.000000 7 H 2.668408 0.000000 8 H 4.189602 2.818019 0.000000 9 O 2.690719 4.540498 4.842215 0.000000 10 O 3.220888 3.518121 3.602243 2.266988 0.000000 11 C 4.483366 4.951797 4.710512 2.703351 1.456765 12 H 4.918407 5.248920 5.401939 3.366428 2.042005 13 H 5.172633 5.275006 4.467033 3.496748 2.028040 14 H 4.592435 5.584936 5.328424 2.263336 2.123896 15 H 2.648974 3.506523 3.078258 3.506386 3.954384 16 C 4.126352 4.572243 2.844152 3.556870 3.567548 17 O 4.595173 5.649457 4.212005 3.537498 4.264615 18 O 5.109711 5.073204 2.773254 4.417195 3.933197 19 C 4.116979 5.786901 5.004935 3.191111 4.606442 20 H 4.074709 5.688868 5.027409 3.858753 5.190857 21 H 3.382665 5.340438 5.005131 2.181984 3.910582 22 H 5.098804 6.869788 5.992324 3.833451 5.405053 11 12 13 14 15 11 C 0.000000 12 H 1.093732 0.000000 13 H 1.096041 1.817264 0.000000 14 H 1.097249 1.809783 1.811562 0.000000 15 H 5.089977 5.934732 5.315993 5.129744 0.000000 16 C 4.230579 5.265154 4.062013 4.247363 2.194725 17 O 4.669145 5.739274 4.606875 4.351199 2.734451 18 O 4.397037 5.421351 3.924456 4.558516 3.259530 19 C 5.101687 6.085297 5.331140 4.613298 2.626705 20 H 5.900774 6.854870 6.143628 5.517660 2.267760 21 H 4.408424 5.306013 4.834245 3.871260 2.672281 22 H 5.669942 6.655950 5.868310 5.020746 3.710461 16 17 18 19 20 16 C 0.000000 17 O 1.378820 0.000000 18 O 1.210238 2.178320 0.000000 19 C 2.461252 1.445794 3.517930 0.000000 20 H 2.805484 2.093109 3.908213 1.091082 0.000000 21 H 2.781472 2.100217 3.883001 1.099556 1.825563 22 H 3.282105 1.986953 4.161573 1.099602 1.802676 21 22 21 H 0.000000 22 H 1.801595 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 1.040510 0.880613 -1.253991 2 6 0 1.133464 2.127806 -0.571392 3 6 0 0.071351 2.095352 0.316094 4 6 0 -0.798114 1.112231 -0.241106 5 6 0 1.261467 -0.441718 -0.625560 6 1 0 1.155829 0.846180 -2.343008 7 1 0 1.815861 2.925716 -0.806684 8 1 0 -0.063255 2.589626 1.266285 9 8 0 0.946523 -1.522192 -1.083256 10 8 0 1.944820 -0.315344 0.555694 11 6 0 2.211074 -1.535271 1.306064 12 1 0 3.299932 -1.637301 1.321126 13 1 0 1.800478 -1.335573 2.302476 14 1 0 1.733749 -2.408882 0.844630 15 1 0 -1.221968 1.228780 -1.239938 16 6 0 -1.575015 0.249876 0.692398 17 8 0 -2.273707 -0.836831 0.210690 18 8 0 -1.682162 0.424658 1.885145 19 6 0 -2.226310 -1.197788 -1.188518 20 1 0 -2.680212 -0.415555 -1.798884 21 1 0 -1.195208 -1.431595 -1.490488 22 1 0 -2.839563 -2.110340 -1.205631 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1382884 0.8100989 0.7072191 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 432.9066044567 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_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999264 0.020442 -0.004370 -0.032173 Ang= 4.40 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) = -0.142574175544 A.U. after 15 cycles NFock= 14 Conv=0.55D-08 -V/T= 0.9964 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 0.000883944 -0.000921852 -0.000347907 2 6 -0.001229062 0.000859860 0.000702883 3 6 0.001181112 0.000362186 -0.000685116 4 6 -0.000541521 -0.000347323 0.000145514 5 6 0.000649730 -0.000384816 0.000570422 6 1 -0.000222609 0.000035766 0.000044193 7 1 0.000060673 0.000093207 -0.000265588 8 1 -0.000212056 0.000085306 0.000011957 9 8 0.000399087 0.000659920 0.000298114 10 8 -0.000340157 -0.000299849 -0.000324343 11 6 0.000192125 0.000204261 -0.000089662 12 1 -0.000009410 0.000110677 -0.000014582 13 1 -0.000088073 -0.000034376 -0.000000662 14 1 0.000001441 -0.000223728 -0.000044707 15 1 0.000191430 -0.000132029 0.000132621 16 6 -0.000335856 0.000283385 -0.000026534 17 8 0.000228656 0.000015211 0.000247000 18 8 -0.000131631 -0.000156819 0.000059723 19 6 -0.000711016 -0.000377363 -0.000269251 20 1 -0.000085464 0.000116603 0.000041131 21 1 0.000090064 0.000113322 -0.000266514 22 1 0.000028593 -0.000061550 0.000081309 ------------------------------------------------------------------- Cartesian Forces: Max 0.001229062 RMS 0.000397643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003113716 RMS 0.000843638 Search for a saddle point. Step number 12 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05760 -0.00157 0.00032 0.00552 0.00874 Eigenvalues --- 0.01380 0.01949 0.02438 0.02789 0.03885 Eigenvalues --- 0.04611 0.05262 0.05429 0.05998 0.06026 Eigenvalues --- 0.06032 0.06102 0.06239 0.08604 0.09211 Eigenvalues --- 0.09823 0.11025 0.11310 0.11352 0.11648 Eigenvalues --- 0.13942 0.14124 0.14321 0.14550 0.14903 Eigenvalues --- 0.15106 0.15349 0.16138 0.17738 0.18920 Eigenvalues --- 0.21721 0.24218 0.25353 0.25829 0.25942 Eigenvalues --- 0.26149 0.26223 0.26688 0.27142 0.27305 Eigenvalues --- 0.27686 0.28964 0.30954 0.36284 0.36629 Eigenvalues --- 0.37685 0.39683 0.40774 0.51000 0.51676 Eigenvalues --- 0.65707 0.71074 0.89823 0.92053 1.29209 Eigenvectors required to have negative eigenvalues: D2 D1 D27 D15 D26 1 -0.40258 -0.36075 -0.27200 -0.26619 -0.23675 D13 D4 A4 D3 D29 1 -0.21613 -0.21467 -0.18392 -0.17284 0.17248 RFO step: Lambda0=1.715570199D-06 Lambda=-1.59899821D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.20199457 RMS(Int)= 0.02379427 Iteration 2 RMS(Cart)= 0.07718548 RMS(Int)= 0.00126409 Iteration 3 RMS(Cart)= 0.00221554 RMS(Int)= 0.00012431 Iteration 4 RMS(Cart)= 0.00000193 RMS(Int)= 0.00012431 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012431 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69249 0.00083 0.00000 -0.00065 -0.00065 2.69184 R2 2.79801 -0.00027 0.00000 -0.00925 -0.00925 2.78876 R3 2.07047 0.00009 0.00000 0.00497 0.00497 2.07544 R4 2.61628 0.00004 0.00000 0.00801 0.00801 2.62429 R5 2.03327 -0.00001 0.00000 -0.00077 -0.00077 2.03250 R6 2.69441 -0.00029 0.00000 -0.00310 -0.00310 2.69131 R7 2.03993 -0.00002 0.00000 0.00184 0.00184 2.04177 R8 2.06223 0.00017 0.00000 0.00062 0.00062 2.06285 R9 2.81478 -0.00044 0.00000 0.00450 0.00450 2.81928 R10 2.29592 -0.00037 0.00000 -0.00025 -0.00025 2.29567 R11 2.58989 0.00051 0.00000 0.00400 0.00400 2.59389 R12 2.75289 0.00002 0.00000 -0.00373 -0.00373 2.74916 R13 2.06685 0.00000 0.00000 0.00124 0.00124 2.06809 R14 2.07122 -0.00005 0.00000 -0.00124 -0.00124 2.06998 R15 2.07350 0.00016 0.00000 0.00074 0.00074 2.07424 R16 2.60559 -0.00013 0.00000 -0.00165 -0.00165 2.60394 R17 2.28702 -0.00011 0.00000 0.00024 0.00024 2.28726 R18 2.73215 -0.00025 0.00000 -0.00307 -0.00307 2.72909 R19 2.06185 0.00008 0.00000 -0.00063 -0.00063 2.06121 R20 2.07786 -0.00016 0.00000 -0.00645 -0.00645 2.07141 R21 2.07795 0.00007 0.00000 0.00286 0.00286 2.08081 A1 2.17569 0.00184 0.00000 0.01359 0.01346 2.18916 A2 2.09073 -0.00088 0.00000 -0.01422 -0.01434 2.07640 A3 1.95853 -0.00066 0.00000 -0.00972 -0.00986 1.94867 A4 1.80960 -0.00299 0.00000 -0.00395 -0.00400 1.80559 A5 2.19660 0.00155 0.00000 0.00544 0.00538 2.20198 A6 2.27066 0.00136 0.00000 -0.00348 -0.00352 2.26714 A7 1.80644 -0.00311 0.00000 0.00913 0.00903 1.81547 A8 2.27730 0.00134 0.00000 -0.00828 -0.00837 2.26893 A9 2.19402 0.00162 0.00000 -0.00343 -0.00354 2.19049 A10 2.11869 0.00048 0.00000 0.01707 0.01648 2.13517 A11 2.06274 0.00009 0.00000 -0.02117 -0.02156 2.04117 A12 2.01847 -0.00026 0.00000 -0.01554 -0.01583 2.00264 A13 2.20888 -0.00102 0.00000 -0.00913 -0.00914 2.19974 A14 1.93679 0.00053 0.00000 0.01274 0.01273 1.94953 A15 2.13643 0.00050 0.00000 -0.00331 -0.00332 2.13312 A16 2.04640 0.00071 0.00000 0.00631 0.00631 2.05271 A17 1.84125 -0.00022 0.00000 0.00203 0.00203 1.84328 A18 1.82061 0.00005 0.00000 0.00206 0.00205 1.82267 A19 1.95047 0.00032 0.00000 0.00050 0.00049 1.95096 A20 1.95781 -0.00008 0.00000 -0.00299 -0.00299 1.95482 A21 1.94400 -0.00002 0.00000 -0.00048 -0.00048 1.94352 A22 1.94379 -0.00004 0.00000 -0.00080 -0.00080 1.94299 A23 2.09630 -0.00077 0.00000 0.01091 0.01081 2.10711 A24 2.18980 0.00043 0.00000 -0.00637 -0.00646 2.18334 A25 1.99684 0.00036 0.00000 -0.00506 -0.00515 1.99169 A26 2.11561 -0.00117 0.00000 0.00875 0.00875 2.12436 A27 1.92704 0.00004 0.00000 -0.01108 -0.01111 1.91594 A28 1.92795 -0.00047 0.00000 0.02003 0.02002 1.94797 A29 1.77621 0.00023 0.00000 -0.00347 -0.00348 1.77272 A30 1.97026 0.00005 0.00000 0.00987 0.00985 1.98011 A31 1.93292 0.00007 0.00000 -0.00232 -0.00236 1.93056 A32 1.92010 0.00009 0.00000 -0.01445 -0.01444 1.90566 D1 -1.16834 0.00067 0.00000 -0.05311 -0.05310 -1.22144 D2 2.08407 0.00133 0.00000 -0.03541 -0.03535 2.04872 D3 2.36190 -0.00012 0.00000 -0.01753 -0.01759 2.34430 D4 -0.66888 0.00054 0.00000 0.00017 0.00016 -0.66872 D5 2.87351 -0.00060 0.00000 0.20907 0.20909 3.08259 D6 -0.31753 -0.00040 0.00000 0.21590 0.21591 -0.10162 D7 -0.63125 0.00005 0.00000 0.17446 0.17445 -0.45680 D8 2.46090 0.00025 0.00000 0.18129 0.18127 2.64217 D9 -0.35523 0.00234 0.00000 0.01959 0.01953 -0.33570 D10 2.67729 0.00085 0.00000 -0.00619 -0.00620 2.67110 D11 2.66892 0.00165 0.00000 0.00164 0.00164 2.67056 D12 -0.58175 0.00016 0.00000 -0.02414 -0.02408 -0.60583 D13 -1.05018 -0.00042 0.00000 0.00003 -0.00020 -1.05038 D14 2.53708 -0.00111 0.00000 0.05393 0.05411 2.59119 D15 2.19356 0.00097 0.00000 0.02463 0.02445 2.21802 D16 -0.50236 0.00028 0.00000 0.07854 0.07876 -0.42360 D17 -2.97568 0.00143 0.00000 0.24602 0.24635 -2.72933 D18 0.19120 0.00087 0.00000 0.27286 0.27316 0.46436 D19 0.58638 0.00060 0.00000 0.28849 0.28818 0.87456 D20 -2.52993 0.00004 0.00000 0.31532 0.31499 -2.21493 D21 3.11857 -0.00011 0.00000 0.05509 0.05508 -3.10954 D22 -0.07006 0.00002 0.00000 0.06136 0.06138 -0.00869 D23 2.02689 0.00008 0.00000 -0.03608 -0.03608 1.99081 D24 -2.19060 -0.00009 0.00000 -0.03763 -0.03763 -2.22822 D25 -0.08841 0.00006 0.00000 -0.03707 -0.03707 -0.12548 D26 0.04555 0.00087 0.00000 -0.08169 -0.08167 -0.03612 D27 -3.11866 0.00138 0.00000 -0.10573 -0.10575 3.05878 D28 -1.13335 0.00022 0.00000 -0.14007 -0.14005 -1.27340 D29 1.05839 -0.00002 0.00000 -0.12086 -0.12083 0.93755 D30 3.09694 0.00000 0.00000 -0.13081 -0.13085 2.96609 Item Value Threshold Converged? Maximum Force 0.003114 0.000450 NO RMS Force 0.000844 0.000300 NO Maximum Displacement 0.794744 0.001800 NO RMS Displacement 0.267957 0.001200 NO Predicted change in Energy=-6.899788D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.225018 1.388897 0.021862 2 6 0 -2.325100 2.601063 -0.719569 3 6 0 -1.162987 2.611689 -1.479774 4 6 0 -0.302725 1.697057 -0.807698 5 6 0 -2.340382 0.029667 -0.541178 6 1 0 -2.450080 1.402683 1.096741 7 1 0 -3.072268 3.363941 -0.590853 8 1 0 -0.960965 3.078282 -2.433120 9 8 0 -2.199991 -1.011111 0.069437 10 8 0 -2.687696 0.058085 -1.868834 11 6 0 -2.876937 -1.216726 -2.543714 12 1 0 -3.939714 -1.258615 -2.801461 13 1 0 -2.241151 -1.151676 -3.433330 14 1 0 -2.586562 -2.061983 -1.906499 15 1 0 0.010551 1.843353 0.227710 16 6 0 0.662950 0.933333 -1.650291 17 8 0 1.175198 -0.270777 -1.218479 18 8 0 1.105446 1.306267 -2.713353 19 6 0 0.838026 -0.819510 0.074129 20 1 0 1.341977 -0.253121 0.858327 21 1 0 -0.247131 -0.887003 0.213457 22 1 0 1.257090 -1.834994 -0.000920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424459 0.000000 3 C 2.208628 1.388715 0.000000 4 C 2.116210 2.216979 1.424180 0.000000 5 C 1.475748 2.577623 2.988989 2.646369 0.000000 6 H 1.098275 2.179614 3.123576 2.885252 2.140091 7 H 2.234737 1.075551 2.236384 3.239737 3.414017 8 H 3.237096 2.241619 1.080459 2.232277 3.843994 9 O 2.400611 3.699458 4.074324 3.420989 1.214817 10 O 2.357937 2.814076 2.999499 3.082260 1.372627 11 C 3.714358 4.267030 4.327395 4.257986 2.418995 12 H 4.233280 4.673154 4.943311 5.093013 3.053918 13 H 4.288721 4.631911 4.375127 4.332057 3.125694 14 H 3.969618 4.818835 4.904270 4.533614 2.509922 15 H 2.290562 2.631868 2.209758 1.091611 3.067170 16 C 3.368085 3.546267 2.485961 1.491899 3.326672 17 O 3.981762 4.555048 3.720752 2.495068 3.592812 18 O 4.310478 4.173765 2.893378 2.401495 4.268698 19 C 3.776511 4.726060 4.265184 2.900352 3.346936 20 H 4.014891 4.907502 4.466396 3.046945 3.949474 21 H 3.021336 4.165946 3.993328 2.779068 2.406545 22 H 4.745426 5.746925 5.274161 3.944527 4.087865 6 7 8 9 10 6 H 0.000000 7 H 2.661132 0.000000 8 H 4.181508 2.816584 0.000000 9 O 2.635205 4.509760 4.951880 0.000000 10 O 3.264819 3.565084 3.524430 2.266701 0.000000 11 C 4.505155 4.983406 4.704283 2.707230 1.454791 12 H 4.949495 5.196853 5.274211 3.365999 2.042313 13 H 5.204801 5.400114 4.531208 3.505828 2.027454 14 H 4.587156 5.604239 5.416846 2.271144 2.122813 15 H 2.646528 3.533554 3.090130 3.613795 3.855284 16 C 4.178209 4.580624 2.801916 3.864552 3.469964 17 O 4.615555 5.625483 4.153883 3.687645 3.931038 18 O 5.212281 5.117844 2.736535 4.903068 4.081555 19 C 4.098234 5.764882 4.971464 3.044057 4.120194 20 H 4.144662 5.888023 5.218756 3.707079 4.875707 21 H 3.297854 5.167093 4.820521 1.962093 3.344471 22 H 5.042869 6.791192 5.914021 3.554595 4.757540 11 12 13 14 15 11 C 0.000000 12 H 1.094387 0.000000 13 H 1.095387 1.815437 0.000000 14 H 1.097643 1.810353 1.810851 0.000000 15 H 5.038101 5.865380 5.238661 5.152815 0.000000 16 C 4.236952 5.226313 3.995034 4.426837 2.186469 17 O 4.367020 5.444629 4.165691 4.222869 2.813789 18 O 4.717377 5.660391 4.214210 5.062316 3.183882 19 C 4.561999 5.593625 4.679096 4.146617 2.792694 20 H 5.504693 6.503947 5.662554 5.133192 2.562338 21 H 3.824473 4.781527 4.164760 3.368639 2.742526 22 H 4.892672 5.931443 4.948338 4.296093 3.890549 16 17 18 19 20 16 C 0.000000 17 O 1.377948 0.000000 18 O 1.210365 2.174070 0.000000 19 C 2.465103 1.444170 3.515750 0.000000 20 H 2.856906 2.083566 3.904425 1.090747 0.000000 21 H 2.759606 2.110259 3.899502 1.096145 1.828367 22 H 3.276745 1.983918 4.153048 1.101115 1.802174 21 22 21 H 0.000000 22 H 1.790900 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 1.102955 0.982528 -1.150184 2 6 0 0.969096 2.240946 -0.496311 3 6 0 -0.217501 2.111631 0.213473 4 6 0 -0.884219 1.026462 -0.423853 5 6 0 1.405196 -0.299491 -0.484669 6 1 0 1.378253 0.962036 -2.213198 7 1 0 1.590098 3.105485 -0.650388 8 1 0 -0.540726 2.600744 1.121044 9 8 0 1.465100 -1.387167 -1.022398 10 8 0 1.674262 -0.127281 0.850267 11 6 0 2.030016 -1.306760 1.624014 12 1 0 3.070995 -1.157367 1.926881 13 1 0 1.346820 -1.287980 2.480031 14 1 0 1.912141 -2.228231 1.039364 15 1 0 -1.162844 1.051054 -1.479020 16 6 0 -1.757437 0.172433 0.432820 17 8 0 -2.047186 -1.124992 0.070229 18 8 0 -2.308387 0.537293 1.446879 19 6 0 -1.560020 -1.695235 -1.163918 20 1 0 -2.106882 -1.271721 -2.007307 21 1 0 -0.472320 -1.593558 -1.253945 22 1 0 -1.814365 -2.758359 -1.031514 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1210814 0.8441994 0.6967272 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.6441993616 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_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993884 0.034134 0.081769 -0.065901 Ang= 12.68 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) = -0.140146858798 A.U. after 16 cycles NFock= 15 Conv=0.59D-08 -V/T= 0.9965 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 -0.002939854 0.000499933 0.001089232 2 6 0.004452513 0.000005855 0.000189736 3 6 -0.002567654 -0.001941954 0.000386864 4 6 0.000972701 0.002592520 -0.002123381 5 6 -0.001616850 0.003063005 -0.003862475 6 1 -0.000069655 -0.000076387 -0.000148452 7 1 0.000034459 0.000017266 -0.000036751 8 1 0.000180110 0.000562077 0.000414342 9 8 -0.001912912 -0.002331699 0.000408054 10 8 -0.001243311 0.000336281 0.000661739 11 6 0.000458855 -0.000865705 0.000413584 12 1 0.000104525 0.000158403 0.000110126 13 1 0.000137610 0.000220720 -0.000179205 14 1 -0.000117086 0.000028723 -0.000089639 15 1 -0.000716534 -0.000810741 0.000380232 16 6 0.002558595 -0.000553925 0.001890013 17 8 -0.000390475 0.000294971 -0.000329308 18 8 -0.002075098 -0.000235333 -0.000711899 19 6 0.002041907 -0.001716797 -0.000907121 20 1 -0.000577764 0.000771223 0.000108182 21 1 0.002908600 -0.000202921 0.001742205 22 1 0.000377317 0.000184484 0.000593921 ------------------------------------------------------------------- Cartesian Forces: Max 0.004452513 RMS 0.001407036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017162381 RMS 0.004588229 Search for a saddle point. Step number 13 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05762 -0.00093 0.00111 0.00555 0.00891 Eigenvalues --- 0.01474 0.02075 0.02512 0.02788 0.03887 Eigenvalues --- 0.04629 0.05265 0.05430 0.05998 0.06032 Eigenvalues --- 0.06035 0.06122 0.06244 0.08623 0.09221 Eigenvalues --- 0.09849 0.11013 0.11308 0.11349 0.11644 Eigenvalues --- 0.13953 0.14129 0.14321 0.14551 0.14903 Eigenvalues --- 0.15104 0.15424 0.16255 0.17751 0.18919 Eigenvalues --- 0.21721 0.24219 0.25357 0.25829 0.25949 Eigenvalues --- 0.26158 0.26223 0.26688 0.27151 0.27305 Eigenvalues --- 0.27686 0.28972 0.30964 0.36284 0.36631 Eigenvalues --- 0.37688 0.39678 0.40782 0.51007 0.51691 Eigenvalues --- 0.65901 0.71228 0.89823 0.92053 1.30091 Eigenvectors required to have negative eigenvalues: D2 D1 D27 D15 D26 1 0.40170 0.35963 0.26913 0.26706 0.23389 D13 D4 A4 D29 D3 1 0.21644 0.21485 0.18373 -0.17528 0.17278 RFO step: Lambda0=6.492399786D-06 Lambda=-4.08226892D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.19280702 RMS(Int)= 0.02003768 Iteration 2 RMS(Cart)= 0.04015244 RMS(Int)= 0.00055805 Iteration 3 RMS(Cart)= 0.00085854 RMS(Int)= 0.00007279 Iteration 4 RMS(Cart)= 0.00000049 RMS(Int)= 0.00007279 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69184 -0.00222 0.00000 0.00127 0.00127 2.69311 R2 2.78876 0.00073 0.00000 0.00703 0.00703 2.79579 R3 2.07544 -0.00013 0.00000 -0.00273 -0.00273 2.07270 R4 2.62429 0.00147 0.00000 -0.00625 -0.00625 2.61804 R5 2.03250 -0.00002 0.00000 0.00037 0.00037 2.03287 R6 2.69131 0.00318 0.00000 0.00265 0.00265 2.69396 R7 2.04177 -0.00009 0.00000 -0.00172 -0.00172 2.04005 R8 2.06285 0.00005 0.00000 0.00031 0.00031 2.06315 R9 2.81928 0.00253 0.00000 -0.00331 -0.00331 2.81597 R10 2.29567 0.00198 0.00000 -0.00015 -0.00015 2.29552 R11 2.59389 -0.00072 0.00000 -0.00276 -0.00276 2.59113 R12 2.74916 0.00021 0.00000 0.00254 0.00254 2.75170 R13 2.06809 -0.00013 0.00000 -0.00018 -0.00018 2.06791 R14 2.06998 0.00024 0.00000 0.00062 0.00062 2.07060 R15 2.07424 -0.00011 0.00000 -0.00133 -0.00133 2.07292 R16 2.60394 0.00258 0.00000 0.00198 0.00198 2.60592 R17 2.28726 -0.00021 0.00000 -0.00034 -0.00034 2.28692 R18 2.72909 0.00063 0.00000 0.00216 0.00216 2.73125 R19 2.06121 0.00021 0.00000 0.00088 0.00088 2.06209 R20 2.07141 -0.00265 0.00000 0.00480 0.00480 2.07621 R21 2.08081 -0.00007 0.00000 -0.00289 -0.00289 2.07791 A1 2.18916 -0.00747 0.00000 -0.00434 -0.00440 2.18475 A2 2.07640 0.00338 0.00000 0.00688 0.00682 2.08322 A3 1.94867 0.00258 0.00000 0.00489 0.00483 1.95350 A4 1.80559 0.01385 0.00000 0.00288 0.00282 1.80841 A5 2.20198 -0.00570 0.00000 -0.00120 -0.00127 2.20071 A6 2.26714 -0.00753 0.00000 0.00084 0.00078 2.26791 A7 1.81547 0.01716 0.00000 -0.00730 -0.00737 1.80809 A8 2.26893 -0.00877 0.00000 0.00476 0.00469 2.27362 A9 2.19049 -0.00740 0.00000 0.00525 0.00517 2.19566 A10 2.13517 -0.00143 0.00000 -0.00809 -0.00844 2.12674 A11 2.04117 -0.00302 0.00000 0.01494 0.01468 2.05585 A12 2.00264 0.00203 0.00000 0.01097 0.01075 2.01339 A13 2.19974 0.00146 0.00000 0.00618 0.00616 2.20590 A14 1.94953 -0.00013 0.00000 -0.00923 -0.00924 1.94028 A15 2.13312 -0.00139 0.00000 0.00267 0.00265 2.13577 A16 2.05271 -0.00098 0.00000 -0.00659 -0.00659 2.04612 A17 1.84328 -0.00030 0.00000 -0.01607 -0.01608 1.82720 A18 1.82267 -0.00028 0.00000 0.01502 0.01503 1.83770 A19 1.95096 0.00025 0.00000 -0.00313 -0.00316 1.94781 A20 1.95482 0.00010 0.00000 0.00049 0.00053 1.95535 A21 1.94352 0.00004 0.00000 0.00396 0.00391 1.94743 A22 1.94299 0.00016 0.00000 -0.00055 -0.00056 1.94243 A23 2.10711 0.00959 0.00000 -0.00848 -0.00851 2.09860 A24 2.18334 -0.00564 0.00000 0.00516 0.00512 2.18846 A25 1.99169 -0.00405 0.00000 0.00399 0.00396 1.99564 A26 2.12436 0.00963 0.00000 -0.00752 -0.00752 2.11684 A27 1.91594 -0.00133 0.00000 0.01492 0.01488 1.93082 A28 1.94797 0.00325 0.00000 -0.02322 -0.02323 1.92474 A29 1.77272 0.00055 0.00000 0.00521 0.00518 1.77790 A30 1.98011 -0.00163 0.00000 -0.01301 -0.01304 1.96707 A31 1.93056 -0.00024 0.00000 0.00275 0.00267 1.93323 A32 1.90566 -0.00034 0.00000 0.01553 0.01555 1.92121 D1 -1.22144 -0.00194 0.00000 0.04089 0.04090 -1.18054 D2 2.04872 -0.00631 0.00000 0.02177 0.02179 2.07051 D3 2.34430 0.00172 0.00000 0.01774 0.01772 2.36203 D4 -0.66872 -0.00266 0.00000 -0.00138 -0.00139 -0.67011 D5 3.08259 0.00272 0.00000 -0.18162 -0.18161 2.90098 D6 -0.10162 0.00115 0.00000 -0.19168 -0.19168 -0.29330 D7 -0.45680 -0.00033 0.00000 -0.15929 -0.15929 -0.61609 D8 2.64217 -0.00190 0.00000 -0.16935 -0.16936 2.47282 D9 -0.33570 -0.01270 0.00000 -0.01002 -0.01003 -0.34573 D10 2.67110 -0.00479 0.00000 0.01207 0.01206 2.68316 D11 2.67056 -0.00780 0.00000 0.00990 0.00991 2.68047 D12 -0.60583 0.00011 0.00000 0.03200 0.03201 -0.57382 D13 -1.05038 0.00113 0.00000 -0.00478 -0.00487 -1.05525 D14 2.59119 0.00598 0.00000 -0.04803 -0.04794 2.54325 D15 2.21802 -0.00604 0.00000 -0.02558 -0.02567 2.19235 D16 -0.42360 -0.00119 0.00000 -0.06883 -0.06874 -0.49234 D17 -2.72933 -0.01031 0.00000 -0.21428 -0.21413 -2.94346 D18 0.46436 -0.00773 0.00000 -0.23114 -0.23099 0.23337 D19 0.87456 -0.00497 0.00000 -0.24867 -0.24882 0.62574 D20 -2.21493 -0.00239 0.00000 -0.26553 -0.26569 -2.48062 D21 -3.10954 0.00014 0.00000 -0.04688 -0.04689 3.12676 D22 -0.00869 -0.00128 0.00000 -0.05638 -0.05637 -0.06505 D23 1.99081 0.00004 0.00000 0.22878 0.22885 2.21966 D24 -2.22822 -0.00010 0.00000 0.22907 0.22903 -1.99919 D25 -0.12548 0.00005 0.00000 0.23598 0.23595 0.11047 D26 -0.03612 -0.00449 0.00000 0.10060 0.10061 0.06449 D27 3.05878 -0.00690 0.00000 0.11579 0.11578 -3.10863 D28 -1.27340 0.00078 0.00000 0.18414 0.18419 -1.08921 D29 0.93755 0.00005 0.00000 0.16123 0.16126 1.09881 D30 2.96609 0.00132 0.00000 0.17218 0.17209 3.13818 Item Value Threshold Converged? Maximum Force 0.017162 0.000450 NO RMS Force 0.004588 0.000300 NO Maximum Displacement 0.779826 0.001800 NO RMS Displacement 0.216594 0.001200 NO Predicted change in Energy=-2.491080D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.230080 1.338024 -0.001009 2 6 0 -2.287157 2.582586 -0.692969 3 6 0 -1.129906 2.585611 -1.454626 4 6 0 -0.301065 1.622245 -0.808689 5 6 0 -2.347337 0.005386 -0.632797 6 1 0 -2.468245 1.306329 1.069180 7 1 0 -3.016764 3.358588 -0.542203 8 1 0 -0.906588 3.090090 -2.382556 9 8 0 -2.073864 -1.061577 -0.120564 10 8 0 -2.881398 0.099687 -1.892155 11 6 0 -3.038053 -1.137522 -2.643890 12 1 0 -4.086588 -1.141128 -2.957001 13 1 0 -2.354982 -1.046524 -3.495785 14 1 0 -2.796751 -2.015261 -2.031823 15 1 0 0.012868 1.736632 0.230699 16 6 0 0.602748 0.799870 -1.661540 17 8 0 1.249437 -0.296970 -1.132045 18 8 0 0.868089 1.023796 -2.820853 19 6 0 1.011576 -0.724303 0.228008 20 1 0 1.313897 0.051613 0.933205 21 1 0 -0.037062 -1.026845 0.354232 22 1 0 1.669757 -1.601526 0.307775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425132 0.000000 3 C 2.209039 1.385410 0.000000 4 C 2.110503 2.209119 1.425582 0.000000 5 C 1.479469 2.578604 2.969023 2.613886 0.000000 6 H 1.096828 2.183299 3.130065 2.884937 2.145646 7 H 2.234825 1.075749 2.233885 3.234335 3.420571 8 H 3.239310 2.240142 1.079549 2.235683 3.827899 9 O 2.407650 3.695005 3.996593 3.289260 1.214735 10 O 2.352473 2.820631 3.072292 3.185938 1.371166 11 C 3.710251 4.267216 4.349378 4.298299 2.414088 12 H 4.281437 4.714852 4.988755 5.155740 3.121123 13 H 4.232626 4.585936 4.342757 4.308292 3.050126 14 H 3.961041 4.815850 4.927429 4.577768 2.498452 15 H 2.289845 2.618953 2.206132 1.091772 3.051787 16 C 3.327444 3.530971 2.496753 1.490146 3.223742 17 O 4.007429 4.581717 3.751613 2.488374 3.643824 18 O 4.201060 4.112577 2.880595 2.402887 4.020411 19 C 3.848892 4.760814 4.286342 2.881676 3.543406 20 H 3.884247 4.692319 4.253828 2.847663 3.982353 21 H 3.244708 4.380359 4.185225 2.905127 2.716081 22 H 4.893365 5.845122 5.336317 3.939966 4.427627 6 7 8 9 10 6 H 0.000000 7 H 2.666308 0.000000 8 H 4.187488 2.812798 0.000000 9 O 2.679179 4.539240 4.869854 0.000000 10 O 3.224312 3.530033 3.617026 2.266976 0.000000 11 C 4.481514 4.963119 4.741744 2.702333 1.456135 12 H 4.981888 5.217588 5.324058 3.478902 2.031256 13 H 5.136890 5.344774 4.522023 3.386941 2.040230 14 H 4.555995 5.580828 5.455304 2.254993 2.121244 15 H 2.654078 3.522327 3.083237 3.508248 3.944981 16 C 4.140571 4.571742 2.836030 3.606084 3.561279 17 O 4.608375 5.649026 4.205281 3.556972 4.218875 18 O 5.132572 5.073025 2.758831 4.505045 3.971789 19 C 4.115846 5.787119 5.004397 3.123331 4.508803 20 H 3.987154 5.645134 5.015691 3.718406 5.058208 21 H 3.444634 5.377197 5.019485 2.091698 3.795468 22 H 5.114530 6.876676 5.990550 3.806536 5.333557 11 12 13 14 15 11 C 0.000000 12 H 1.094293 0.000000 13 H 1.095715 1.815956 0.000000 14 H 1.096941 1.812110 1.810193 0.000000 15 H 5.082533 5.937042 5.219133 5.204774 0.000000 16 C 4.239566 5.237896 3.939770 4.429296 2.192271 17 O 4.623285 5.702300 4.375035 4.487066 2.742574 18 O 4.467723 5.408720 3.889723 4.825918 3.248308 19 C 4.981771 6.025720 5.030325 4.612674 2.655866 20 H 5.757527 6.761772 5.855128 5.473645 2.241758 21 H 4.243457 5.232206 4.493970 3.779696 2.766687 22 H 5.575938 6.633719 5.565394 5.059109 3.727535 16 17 18 19 20 16 C 0.000000 17 O 1.378996 0.000000 18 O 1.210188 2.177595 0.000000 19 C 2.461836 1.445315 3.517384 0.000000 20 H 2.792548 2.095453 3.903438 1.091213 0.000000 21 H 2.794562 2.096859 3.886590 1.098684 1.823012 22 H 3.283810 1.987867 4.162126 1.099584 1.802961 21 22 21 H 0.000000 22 H 1.801568 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 1.061113 0.877975 -1.241161 2 6 0 1.113957 2.141363 -0.583848 3 6 0 0.018019 2.114341 0.263236 4 6 0 -0.812809 1.099783 -0.295941 5 6 0 1.285012 -0.431554 -0.590138 6 1 0 1.219656 0.828819 -2.325356 7 1 0 1.794678 2.943868 -0.807096 8 1 0 -0.157594 2.632634 1.193804 9 8 0 1.022090 -1.522217 -1.055870 10 8 0 1.907105 -0.281742 0.622568 11 6 0 2.174950 -1.491157 1.388011 12 1 0 3.243091 -1.441527 1.620584 13 1 0 1.554194 -1.407575 2.287047 14 1 0 1.928113 -2.394040 0.816038 15 1 0 -1.208504 1.173569 -1.310805 16 6 0 -1.612420 0.261672 0.641462 17 8 0 -2.247087 -0.875336 0.187544 18 8 0 -1.799986 0.503958 1.812219 19 6 0 -2.092804 -1.327159 -1.176637 20 1 0 -2.481582 -0.583514 -1.874197 21 1 0 -1.044048 -1.587473 -1.375266 22 1 0 -2.715093 -2.233661 -1.186334 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1291903 0.8192897 0.7052620 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.0259002549 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_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996103 -0.020550 -0.064753 0.056249 Ang= -10.12 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) = -0.142611233923 A.U. after 16 cycles NFock= 15 Conv=0.60D-08 -V/T= 0.9964 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 -0.000064948 -0.000442546 0.000115586 2 6 0.000520779 0.000343327 -0.000369499 3 6 -0.000481236 0.000233827 0.000086601 4 6 -0.000230807 -0.000340168 0.000105189 5 6 0.000219351 0.001091659 -0.000738093 6 1 0.000217870 -0.000044126 0.000008262 7 1 0.000009619 -0.000001576 0.000082824 8 1 0.000046799 0.000041054 0.000001771 9 8 0.000011265 -0.000521629 0.000315013 10 8 -0.000479763 0.000151829 0.000267598 11 6 0.000262593 -0.000091921 -0.000155585 12 1 0.000098917 0.000216616 0.000078137 13 1 0.000023758 0.000047149 -0.000019839 14 1 -0.000099529 -0.000563112 -0.000139401 15 1 -0.000202689 0.000062323 -0.000033870 16 6 0.000251801 -0.000244987 0.000332601 17 8 -0.000015948 0.000119514 -0.000132377 18 8 -0.000332529 -0.000119129 -0.000102645 19 6 0.000377040 0.000157869 0.000099637 20 1 0.000011047 -0.000023700 -0.000013421 21 1 -0.000149203 -0.000133884 0.000227161 22 1 0.000005813 0.000061611 -0.000015651 ------------------------------------------------------------------- Cartesian Forces: Max 0.001091659 RMS 0.000274948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001292638 RMS 0.000434571 Search for a saddle point. Step number 14 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05855 -0.00115 0.00053 0.00550 0.00892 Eigenvalues --- 0.01488 0.02092 0.02525 0.02789 0.03887 Eigenvalues --- 0.04618 0.05266 0.05434 0.05999 0.06032 Eigenvalues --- 0.06034 0.06119 0.06243 0.08625 0.09214 Eigenvalues --- 0.09870 0.11023 0.11310 0.11355 0.11681 Eigenvalues --- 0.13951 0.14137 0.14326 0.14551 0.14917 Eigenvalues --- 0.15107 0.15445 0.16293 0.17762 0.18920 Eigenvalues --- 0.21724 0.24220 0.25356 0.25831 0.25956 Eigenvalues --- 0.26163 0.26227 0.26689 0.27154 0.27305 Eigenvalues --- 0.27687 0.28980 0.30968 0.36286 0.36636 Eigenvalues --- 0.37688 0.39683 0.40786 0.51020 0.51714 Eigenvalues --- 0.65964 0.71269 0.89825 0.92053 1.30389 Eigenvectors required to have negative eigenvalues: D2 D1 D27 D15 D26 1 0.40454 0.36228 0.26806 0.26612 0.23112 D13 D4 A4 D29 D28 1 0.21601 0.21590 0.18505 -0.18101 -0.17379 RFO step: Lambda0=2.224683881D-05 Lambda=-1.18254963D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09686357 RMS(Int)= 0.04603466 Iteration 2 RMS(Cart)= 0.07518893 RMS(Int)= 0.01032246 Iteration 3 RMS(Cart)= 0.01660849 RMS(Int)= 0.00032025 Iteration 4 RMS(Cart)= 0.00038872 RMS(Int)= 0.00006228 Iteration 5 RMS(Cart)= 0.00000021 RMS(Int)= 0.00006228 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69311 0.00001 0.00000 -0.00197 -0.00197 2.69114 R2 2.79579 -0.00013 0.00000 0.00003 0.00003 2.79582 R3 2.07270 -0.00004 0.00000 -0.00161 -0.00161 2.07109 R4 2.61804 -0.00091 0.00000 0.00203 0.00203 2.62008 R5 2.03287 0.00000 0.00000 -0.00026 -0.00026 2.03261 R6 2.69396 0.00036 0.00000 -0.00189 -0.00189 2.69206 R7 2.04005 0.00003 0.00000 0.00022 0.00022 2.04027 R8 2.06315 -0.00008 0.00000 -0.00026 -0.00026 2.06289 R9 2.81597 -0.00004 0.00000 -0.00377 -0.00377 2.81220 R10 2.29552 0.00059 0.00000 0.00166 0.00166 2.29718 R11 2.59113 0.00003 0.00000 -0.00075 -0.00075 2.59038 R12 2.75170 0.00042 0.00000 0.00030 0.00030 2.75200 R13 2.06791 -0.00012 0.00000 0.00132 0.00132 2.06923 R14 2.07060 0.00003 0.00000 0.00029 0.00029 2.07089 R15 2.07292 0.00035 0.00000 0.00014 0.00014 2.07306 R16 2.60592 0.00003 0.00000 -0.00065 -0.00065 2.60528 R17 2.28692 0.00000 0.00000 0.00003 0.00003 2.28695 R18 2.73125 0.00022 0.00000 0.00125 0.00125 2.73250 R19 2.06209 -0.00002 0.00000 -0.00125 -0.00125 2.06085 R20 2.07621 0.00021 0.00000 0.00469 0.00469 2.08090 R21 2.07791 -0.00005 0.00000 0.00005 0.00005 2.07796 A1 2.18475 -0.00125 0.00000 -0.00374 -0.00383 2.18093 A2 2.08322 0.00065 0.00000 0.00688 0.00679 2.09001 A3 1.95350 0.00056 0.00000 0.00498 0.00489 1.95839 A4 1.80841 -0.00129 0.00000 -0.00020 -0.00024 1.80817 A5 2.20071 0.00066 0.00000 0.00133 0.00129 2.20200 A6 2.26791 0.00067 0.00000 0.00061 0.00057 2.26848 A7 1.80809 -0.00086 0.00000 -0.00025 -0.00025 1.80785 A8 2.27362 0.00039 0.00000 -0.00059 -0.00059 2.27303 A9 2.19566 0.00049 0.00000 0.00111 0.00111 2.19677 A10 2.12674 -0.00072 0.00000 -0.01060 -0.01066 2.11608 A11 2.05585 0.00060 0.00000 0.01213 0.01209 2.06794 A12 2.01339 0.00010 0.00000 0.00457 0.00455 2.01794 A13 2.20590 0.00010 0.00000 -0.00444 -0.00445 2.20145 A14 1.94028 -0.00024 0.00000 0.00391 0.00390 1.94418 A15 2.13577 0.00013 0.00000 0.00017 0.00017 2.13593 A16 2.04612 0.00094 0.00000 0.00486 0.00486 2.05098 A17 1.82720 -0.00050 0.00000 -0.03855 -0.03851 1.78869 A18 1.83770 -0.00015 0.00000 0.03141 0.03136 1.86906 A19 1.94781 0.00087 0.00000 0.00664 0.00651 1.95431 A20 1.95535 -0.00001 0.00000 -0.00346 -0.00328 1.95207 A21 1.94743 -0.00010 0.00000 0.00664 0.00658 1.95401 A22 1.94243 -0.00010 0.00000 -0.00309 -0.00330 1.93912 A23 2.09860 0.00023 0.00000 -0.00484 -0.00486 2.09374 A24 2.18846 -0.00022 0.00000 0.00344 0.00342 2.19188 A25 1.99564 -0.00002 0.00000 0.00176 0.00173 1.99738 A26 2.11684 0.00050 0.00000 0.00202 0.00202 2.11886 A27 1.93082 -0.00007 0.00000 0.00284 0.00284 1.93366 A28 1.92474 0.00038 0.00000 -0.00018 -0.00019 1.92456 A29 1.77790 -0.00011 0.00000 -0.00287 -0.00287 1.77503 A30 1.96707 -0.00008 0.00000 0.00324 0.00323 1.97031 A31 1.93323 -0.00005 0.00000 -0.00114 -0.00114 1.93209 A32 1.92121 -0.00007 0.00000 -0.00253 -0.00254 1.91868 D1 -1.18054 0.00022 0.00000 0.04028 0.04030 -1.14025 D2 2.07051 -0.00020 0.00000 0.02478 0.02479 2.09529 D3 2.36203 0.00017 0.00000 0.01374 0.01372 2.37575 D4 -0.67011 -0.00025 0.00000 -0.00177 -0.00178 -0.67189 D5 2.90098 -0.00003 0.00000 0.02627 0.02627 2.92725 D6 -0.29330 -0.00004 0.00000 0.01876 0.01877 -0.27453 D7 -0.61609 0.00007 0.00000 0.05168 0.05167 -0.56441 D8 2.47282 0.00006 0.00000 0.04417 0.04418 2.51699 D9 -0.34573 -0.00086 0.00000 -0.02578 -0.02578 -0.37151 D10 2.68316 -0.00062 0.00000 -0.02304 -0.02304 2.66012 D11 2.68047 -0.00043 0.00000 -0.00938 -0.00938 2.67109 D12 -0.57382 -0.00018 0.00000 -0.00663 -0.00663 -0.58046 D13 -1.05525 -0.00023 0.00000 -0.00062 -0.00066 -1.05590 D14 2.54325 -0.00020 0.00000 -0.01712 -0.01708 2.52617 D15 2.19235 -0.00046 0.00000 -0.00306 -0.00310 2.18925 D16 -0.49234 -0.00043 0.00000 -0.01956 -0.01952 -0.51186 D17 -2.94346 -0.00083 0.00000 0.01696 0.01702 -2.92644 D18 0.23337 -0.00072 0.00000 0.00392 0.00397 0.23734 D19 0.62574 -0.00058 0.00000 0.00566 0.00561 0.63136 D20 -2.48062 -0.00046 0.00000 -0.00738 -0.00743 -2.48805 D21 3.12676 -0.00021 0.00000 -0.03728 -0.03727 3.08948 D22 -0.06505 -0.00023 0.00000 -0.04461 -0.04461 -0.10967 D23 2.21966 0.00020 0.00000 0.43201 0.43222 2.65187 D24 -1.99919 -0.00010 0.00000 0.42466 0.42433 -1.57486 D25 0.11047 0.00016 0.00000 0.44424 0.44436 0.55483 D26 0.06449 -0.00046 0.00000 -0.04809 -0.04808 0.01641 D27 -3.10863 -0.00057 0.00000 -0.03637 -0.03638 3.13818 D28 -1.08921 -0.00006 0.00000 0.04177 0.04177 -1.04744 D29 1.09881 0.00007 0.00000 0.04786 0.04786 1.14668 D30 3.13818 0.00009 0.00000 0.04338 0.04339 -3.10162 Item Value Threshold Converged? Maximum Force 0.001293 0.000450 NO RMS Force 0.000435 0.000300 NO Maximum Displacement 0.706569 0.001800 NO RMS Displacement 0.172307 0.001200 NO Predicted change in Energy=-5.459665D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.226828 1.324265 0.041482 2 6 0 -2.299296 2.574155 -0.637161 3 6 0 -1.179101 2.566992 -1.454137 4 6 0 -0.320297 1.613175 -0.835982 5 6 0 -2.345871 -0.000381 -0.606607 6 1 0 -2.425116 1.277867 1.118372 7 1 0 -3.017327 3.354204 -0.455795 8 1 0 -1.000752 3.060988 -2.397446 9 8 0 -2.083339 -1.073114 -0.098630 10 8 0 -2.873936 0.105340 -1.867157 11 6 0 -2.987959 -1.115222 -2.653302 12 1 0 -3.838421 -0.896817 -3.307533 13 1 0 -2.055414 -1.222331 -3.218819 14 1 0 -3.170651 -1.994087 -2.022695 15 1 0 0.037518 1.752018 0.185953 16 6 0 0.531512 0.756768 -1.705227 17 8 0 1.177632 -0.338196 -1.172058 18 8 0 0.744310 0.939576 -2.882465 19 6 0 1.032769 -0.693430 0.222097 20 1 0 1.377008 0.116794 0.865792 21 1 0 -0.004704 -0.996491 0.432728 22 1 0 1.700797 -1.563272 0.301185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424090 0.000000 3 C 2.208842 1.386485 0.000000 4 C 2.118555 2.208947 1.424579 0.000000 5 C 1.479485 2.575138 2.944667 2.599831 0.000000 6 H 1.095975 2.185884 3.135635 2.891746 2.148430 7 H 2.234463 1.075611 2.235054 3.232599 3.424447 8 H 3.235405 2.240944 1.079663 2.235475 3.793208 9 O 2.405752 3.693131 3.988160 3.296688 1.215615 10 O 2.355298 2.817471 3.017082 3.139739 1.370772 11 C 3.713796 4.260350 4.274187 4.226491 2.417459 12 H 4.329705 4.641922 4.743947 4.978536 3.213457 13 H 4.140543 4.597580 4.270948 4.090066 2.898479 14 H 4.020334 4.852607 5.009289 4.748173 2.580781 15 H 2.308919 2.610388 2.198691 1.091633 3.062612 16 C 3.313832 3.529466 2.503228 1.488153 3.171682 17 O 3.978292 4.566939 3.751517 2.482859 3.584540 18 O 4.186301 4.120289 2.896224 2.403168 3.951236 19 C 3.837797 4.745323 4.281645 2.875890 3.547150 20 H 3.889100 4.670406 4.233111 2.831260 4.005185 21 H 3.236790 4.377136 4.199748 2.918832 2.748365 22 H 4.881757 5.830913 5.332359 3.932911 4.431957 6 7 8 9 10 6 H 0.000000 7 H 2.672058 0.000000 8 H 4.191576 2.814704 0.000000 9 O 2.669272 4.538837 4.852561 0.000000 10 O 3.238772 3.545084 3.539191 2.267485 0.000000 11 C 4.502132 4.980529 4.631974 2.710436 1.456296 12 H 5.129846 5.184379 4.954275 3.661756 2.002307 13 H 5.019850 5.431782 4.487069 3.123880 2.063899 14 H 4.596499 5.575204 5.513863 2.394257 2.125988 15 H 2.675591 3.508692 3.076583 3.544064 3.924713 16 C 4.121396 4.571872 2.852442 3.573103 3.470972 17 O 4.564814 5.634229 4.219169 3.510881 4.134621 18 O 5.115311 5.086165 2.789422 4.449299 3.849481 19 C 4.079986 5.765948 5.009278 3.155496 4.501706 20 H 3.983469 5.615834 4.997073 3.784176 5.053678 21 H 3.391342 5.365996 5.046299 2.146843 3.838749 22 H 5.075729 6.856770 5.997063 3.836639 5.330493 11 12 13 14 15 11 C 0.000000 12 H 1.094991 0.000000 13 H 1.095866 1.814648 0.000000 14 H 1.097016 1.816791 1.808335 0.000000 15 H 5.043407 5.851810 4.981926 5.404052 0.000000 16 C 4.097544 4.939437 3.591654 4.623202 2.193426 17 O 4.488876 5.480246 3.927278 4.730024 2.740995 18 O 4.266679 4.955244 3.553228 4.967142 3.251893 19 C 4.961057 6.018982 4.653656 4.939589 2.640463 20 H 5.740629 6.756089 5.500801 5.786223 2.220444 21 H 4.293890 5.356946 4.194068 4.128864 2.759888 22 H 5.560052 6.644543 5.159049 5.414520 3.710920 16 17 18 19 20 16 C 0.000000 17 O 1.378654 0.000000 18 O 1.210203 2.178522 0.000000 19 C 2.463516 1.445976 3.519691 0.000000 20 H 2.781109 2.097522 3.889306 1.090553 0.000000 21 H 2.816434 2.099193 3.911506 1.101164 1.826493 22 H 3.282607 1.986192 4.161099 1.099610 1.801733 21 22 21 H 0.000000 22 H 1.802021 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 1.087664 0.875225 -1.239341 2 6 0 1.207962 2.113015 -0.545485 3 6 0 0.144319 2.093067 0.343676 4 6 0 -0.755858 1.151260 -0.232612 5 6 0 1.246144 -0.460655 -0.623562 6 1 0 1.214082 0.847330 -2.327644 7 1 0 1.914301 2.895182 -0.760517 8 1 0 0.030040 2.570791 1.305129 9 8 0 0.947935 -1.524044 -1.131497 10 8 0 1.856791 -0.377576 0.600866 11 6 0 2.019658 -1.611787 1.356509 12 1 0 2.912112 -1.405898 1.956627 13 1 0 1.126356 -1.727530 1.980639 14 1 0 2.158045 -2.479773 0.700082 15 1 0 -1.180230 1.308335 -1.226039 16 6 0 -1.550309 0.280942 0.676230 17 8 0 -2.232985 -0.803743 0.168195 18 8 0 -1.684226 0.443497 1.867965 19 6 0 -2.181639 -1.134834 -1.238428 20 1 0 -2.565781 -0.313084 -1.843794 21 1 0 -1.161135 -1.435513 -1.522548 22 1 0 -2.855554 -2.002309 -1.288103 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1224437 0.8336087 0.7272462 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.2240046324 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_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999504 -0.021216 -0.002347 0.023135 Ang= -3.61 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) = -0.142659784183 A.U. after 15 cycles NFock= 14 Conv=0.87D-08 -V/T= 0.9964 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 0.000584893 0.001444273 0.000699225 2 6 -0.000901013 -0.001073391 -0.000373111 3 6 0.001207387 0.000876059 -0.000539660 4 6 -0.000459448 -0.000010596 -0.000140413 5 6 0.000023441 -0.002631840 0.000723009 6 1 -0.000484872 0.000002612 -0.000059060 7 1 0.000185786 0.000114477 0.000311039 8 1 -0.000057902 -0.000109315 0.000022435 9 8 0.000025035 0.001103474 -0.001013543 10 8 -0.000530483 -0.000154603 0.000191028 11 6 0.000317532 0.000034021 0.000121606 12 1 -0.000197959 -0.000396032 -0.000295318 13 1 0.000047172 -0.000158544 0.000126700 14 1 0.000268584 0.001519477 0.000508302 15 1 -0.000613056 -0.000775963 0.000250294 16 6 0.000556029 0.000845853 -0.000033059 17 8 0.000535422 -0.000092962 0.000208693 18 8 -0.000297839 -0.000472980 -0.000112824 19 6 -0.000802400 -0.000751606 -0.000261141 20 1 -0.000108546 0.000184953 0.000059812 21 1 0.000667017 0.000598840 -0.000469233 22 1 0.000035220 -0.000096208 0.000075220 ------------------------------------------------------------------- Cartesian Forces: Max 0.002631840 RMS 0.000632252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003300678 RMS 0.000743341 Search for a saddle point. Step number 15 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05232 -0.00012 0.00239 0.00535 0.00737 Eigenvalues --- 0.01475 0.02110 0.02507 0.02777 0.03829 Eigenvalues --- 0.04624 0.05269 0.05426 0.06000 0.06030 Eigenvalues --- 0.06032 0.06118 0.06242 0.08594 0.09196 Eigenvalues --- 0.09822 0.11032 0.11310 0.11360 0.11657 Eigenvalues --- 0.13943 0.14132 0.14305 0.14547 0.14880 Eigenvalues --- 0.15104 0.15405 0.16227 0.17760 0.18913 Eigenvalues --- 0.21710 0.24219 0.25354 0.25827 0.25949 Eigenvalues --- 0.26162 0.26216 0.26689 0.27153 0.27303 Eigenvalues --- 0.27686 0.28921 0.30957 0.36289 0.36626 Eigenvalues --- 0.37661 0.39674 0.40784 0.50999 0.51674 Eigenvalues --- 0.65946 0.71273 0.89822 0.92053 1.30267 Eigenvectors required to have negative eigenvalues: D2 D1 D15 D27 D26 1 -0.41026 -0.36686 -0.26824 -0.26359 -0.22775 D4 D13 A4 D16 D3 1 -0.22101 -0.22023 -0.18014 -0.17839 -0.17761 RFO step: Lambda0=3.072893560D-05 Lambda=-4.93318379D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10303588 RMS(Int)= 0.07028326 Iteration 2 RMS(Cart)= 0.07371577 RMS(Int)= 0.03323659 Iteration 3 RMS(Cart)= 0.06450379 RMS(Int)= 0.00513583 Iteration 4 RMS(Cart)= 0.00528523 RMS(Int)= 0.00010250 Iteration 5 RMS(Cart)= 0.00002119 RMS(Int)= 0.00010133 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69114 -0.00019 0.00000 0.00556 0.00556 2.69671 R2 2.79582 0.00046 0.00000 0.00135 0.00135 2.79718 R3 2.07109 0.00003 0.00000 0.00137 0.00137 2.07247 R4 2.62008 0.00109 0.00000 -0.00338 -0.00338 2.61670 R5 2.03261 0.00001 0.00000 -0.00006 -0.00006 2.03255 R6 2.69206 -0.00010 0.00000 0.00435 0.00435 2.69641 R7 2.04027 -0.00008 0.00000 -0.00109 -0.00109 2.03918 R8 2.06289 -0.00007 0.00000 0.00031 0.00031 2.06320 R9 2.81220 0.00052 0.00000 0.00441 0.00441 2.81662 R10 2.29718 -0.00139 0.00000 -0.00312 -0.00312 2.29406 R11 2.59038 -0.00050 0.00000 0.00266 0.00266 2.59304 R12 2.75200 -0.00112 0.00000 0.00056 0.00056 2.75256 R13 2.06923 0.00025 0.00000 0.00130 0.00130 2.07053 R14 2.07089 -0.00001 0.00000 -0.00158 -0.00158 2.06931 R15 2.07306 -0.00097 0.00000 -0.00416 -0.00416 2.06890 R16 2.60528 0.00013 0.00000 0.00127 0.00127 2.60655 R17 2.28695 -0.00001 0.00000 -0.00014 -0.00014 2.28682 R18 2.73250 -0.00054 0.00000 -0.00067 -0.00067 2.73183 R19 2.06085 0.00014 0.00000 0.00041 0.00041 2.06126 R20 2.08090 -0.00088 0.00000 -0.00076 -0.00076 2.08013 R21 2.07796 0.00010 0.00000 -0.00077 -0.00077 2.07719 A1 2.18093 0.00127 0.00000 0.00698 0.00692 2.18785 A2 2.09001 -0.00057 0.00000 -0.00786 -0.00792 2.08209 A3 1.95839 -0.00064 0.00000 -0.00579 -0.00585 1.95253 A4 1.80817 0.00118 0.00000 -0.00169 -0.00169 1.80649 A5 2.20200 -0.00079 0.00000 0.00122 0.00122 2.20323 A6 2.26848 -0.00051 0.00000 0.00049 0.00049 2.26898 A7 1.80785 0.00005 0.00000 -0.00421 -0.00423 1.80362 A8 2.27303 0.00010 0.00000 0.00495 0.00493 2.27796 A9 2.19677 -0.00019 0.00000 0.00041 0.00039 2.19715 A10 2.11608 0.00077 0.00000 0.02194 0.02192 2.13800 A11 2.06794 -0.00086 0.00000 -0.01048 -0.01053 2.05742 A12 2.01794 0.00010 0.00000 -0.00428 -0.00435 2.01359 A13 2.20145 0.00021 0.00000 0.00996 0.00996 2.21141 A14 1.94418 0.00036 0.00000 -0.00569 -0.00569 1.93849 A15 2.13593 -0.00056 0.00000 -0.00418 -0.00418 2.13175 A16 2.05098 -0.00330 0.00000 -0.02349 -0.02349 2.02749 A17 1.78869 0.00117 0.00000 -0.02846 -0.02859 1.76009 A18 1.86906 0.00038 0.00000 0.04946 0.04959 1.91865 A19 1.95431 -0.00239 0.00000 -0.02805 -0.02814 1.92617 A20 1.95207 0.00014 0.00000 0.00010 0.00026 1.95233 A21 1.95401 0.00031 0.00000 0.00978 0.00934 1.96335 A22 1.93912 0.00036 0.00000 -0.00322 -0.00308 1.93604 A23 2.09374 0.00019 0.00000 -0.00007 -0.00007 2.09366 A24 2.19188 0.00015 0.00000 0.00153 0.00152 2.19341 A25 1.99738 -0.00033 0.00000 -0.00152 -0.00152 1.99585 A26 2.11886 -0.00081 0.00000 -0.00363 -0.00363 2.11524 A27 1.93366 -0.00001 0.00000 0.01036 0.01034 1.94400 A28 1.92456 -0.00071 0.00000 -0.01771 -0.01770 1.90685 A29 1.77503 0.00034 0.00000 0.00348 0.00346 1.77850 A30 1.97031 -0.00002 0.00000 -0.00397 -0.00397 1.96634 A31 1.93209 0.00014 0.00000 0.00155 0.00151 1.93360 A32 1.91868 0.00028 0.00000 0.00701 0.00701 1.92568 D1 -1.14025 -0.00049 0.00000 -0.05372 -0.05370 -1.19395 D2 2.09529 0.00071 0.00000 -0.05403 -0.05402 2.04127 D3 2.37575 -0.00052 0.00000 -0.03000 -0.03001 2.34574 D4 -0.67189 0.00068 0.00000 -0.03032 -0.03033 -0.70222 D5 2.92725 -0.00037 0.00000 -0.05226 -0.05225 2.87499 D6 -0.27453 -0.00022 0.00000 -0.05083 -0.05083 -0.32536 D7 -0.56441 -0.00037 0.00000 -0.07507 -0.07508 -0.63949 D8 2.51699 -0.00022 0.00000 -0.07365 -0.07365 2.44334 D9 -0.37151 0.00187 0.00000 0.04820 0.04819 -0.32332 D10 2.66012 0.00147 0.00000 0.05935 0.05936 2.71948 D11 2.67109 0.00059 0.00000 0.04858 0.04857 2.71967 D12 -0.58046 0.00019 0.00000 0.05973 0.05974 -0.52072 D13 -1.05590 0.00063 0.00000 0.01494 0.01498 -1.04092 D14 2.52617 0.00059 0.00000 -0.00218 -0.00224 2.52393 D15 2.18925 0.00098 0.00000 0.00404 0.00410 2.19335 D16 -0.51186 0.00094 0.00000 -0.01308 -0.01312 -0.52498 D17 -2.92644 0.00043 0.00000 -0.04310 -0.04315 -2.96959 D18 0.23734 -0.00002 0.00000 -0.03930 -0.03935 0.19799 D19 0.63136 0.00020 0.00000 -0.06594 -0.06589 0.56546 D20 -2.48805 -0.00025 0.00000 -0.06214 -0.06209 -2.55014 D21 3.08948 -0.00005 0.00000 -0.00693 -0.00693 3.08256 D22 -0.10967 0.00012 0.00000 -0.00500 -0.00500 -0.11467 D23 2.65187 -0.00029 0.00000 0.55524 0.55577 -3.07554 D24 -1.57486 0.00056 0.00000 0.56254 0.56251 -1.01235 D25 0.55483 -0.00019 0.00000 0.57435 0.57386 1.12868 D26 0.01641 0.00039 0.00000 0.06739 0.06739 0.08380 D27 3.13818 0.00080 0.00000 0.06403 0.06404 -3.08097 D28 -1.04744 0.00020 0.00000 0.09527 0.09531 -0.95214 D29 1.14668 -0.00035 0.00000 0.08469 0.08468 1.23136 D30 -3.10162 -0.00015 0.00000 0.08713 0.08710 -3.01452 Item Value Threshold Converged? Maximum Force 0.003301 0.000450 NO RMS Force 0.000743 0.000300 NO Maximum Displacement 0.966303 0.001800 NO RMS Displacement 0.204889 0.001200 NO Predicted change in Energy=-4.385986D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.204698 1.322335 0.030214 2 6 0 -2.304923 2.572988 -0.649676 3 6 0 -1.164695 2.606593 -1.434621 4 6 0 -0.318055 1.631756 -0.827263 5 6 0 -2.321019 -0.009580 -0.604977 6 1 0 -2.404001 1.279877 1.107818 7 1 0 -3.055146 3.326474 -0.487514 8 1 0 -0.957161 3.144366 -2.346847 9 8 0 -1.991828 -1.074276 -0.123554 10 8 0 -2.935784 0.079441 -1.828503 11 6 0 -3.039613 -1.159813 -2.586873 12 1 0 -3.489993 -0.795319 -3.516825 13 1 0 -2.042236 -1.579767 -2.754122 14 1 0 -3.681997 -1.874638 -2.062483 15 1 0 0.009432 1.704872 0.211691 16 6 0 0.557762 0.817745 -1.717144 17 8 0 1.238654 -0.268114 -1.207407 18 8 0 0.765143 1.031038 -2.890138 19 6 0 1.042863 -0.701071 0.157891 20 1 0 1.212892 0.114476 0.861987 21 1 0 0.040755 -1.145491 0.257600 22 1 0 1.816181 -1.475092 0.263338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.427035 0.000000 3 C 2.208317 1.384697 0.000000 4 C 2.095336 2.205697 1.426881 0.000000 5 C 1.480202 2.583005 2.978214 2.599089 0.000000 6 H 1.096701 2.184202 3.124108 2.866973 2.145518 7 H 2.237829 1.075580 2.233617 3.237154 3.417894 8 H 3.244467 2.241277 1.079086 2.237315 3.852479 9 O 2.410955 3.698292 3.993975 3.258731 1.213965 10 O 2.352467 2.829381 3.111012 3.203852 1.372180 11 C 3.702336 4.269228 4.362203 4.277378 2.401526 12 H 4.326422 4.579348 4.616881 4.815145 3.234617 13 H 4.025061 4.662947 4.476245 4.123041 2.676197 14 H 4.096636 4.865566 5.178074 5.013648 2.730389 15 H 2.254249 2.617597 2.214050 1.091797 3.006209 16 C 3.307425 3.523539 2.499331 1.490489 3.195116 17 O 3.989725 4.576009 3.753885 2.485429 3.619535 18 O 4.175317 4.101535 2.885340 2.406166 3.978599 19 C 3.828463 4.751768 4.283695 2.874840 3.517930 20 H 3.718964 4.550212 4.139804 2.738523 3.828303 21 H 3.344239 4.489147 4.288922 3.003128 2.759041 22 H 4.903817 5.848423 5.331871 3.923886 4.474162 6 7 8 9 10 6 H 0.000000 7 H 2.675375 0.000000 8 H 4.183823 2.809239 0.000000 9 O 2.688531 4.541994 4.879601 0.000000 10 O 3.216492 3.515071 3.684752 2.264722 0.000000 11 C 4.472899 4.953213 4.787501 2.678267 1.456590 12 H 5.183930 5.133712 4.827546 3.719758 1.980602 13 H 4.819026 5.498609 4.864226 2.679169 2.099564 14 H 4.651348 5.470378 5.718041 2.693825 2.104757 15 H 2.609276 3.536964 3.090722 3.441089 3.934300 16 C 4.118982 4.567145 2.846872 3.552419 3.572444 17 O 4.585355 5.645886 4.214848 3.501520 4.234676 18 O 5.107744 5.063225 2.779866 4.437029 3.966040 19 C 4.087467 5.781984 5.006115 3.070479 4.514930 20 H 3.807954 5.509468 4.917924 3.557338 4.944844 21 H 3.547127 5.489833 5.116821 2.069237 3.835632 22 H 5.110083 6.881035 5.986977 3.848542 5.419737 11 12 13 14 15 11 C 0.000000 12 H 1.095677 0.000000 13 H 1.095031 1.814683 0.000000 14 H 1.094814 1.821237 1.803920 0.000000 15 H 5.033394 5.691991 4.877934 5.622402 0.000000 16 C 4.196220 4.714355 3.685563 5.034256 2.192730 17 O 4.582752 5.288804 3.857071 5.246415 2.723509 18 O 4.400905 4.672740 3.836168 5.376339 3.262897 19 C 4.940727 5.836026 4.332408 5.350852 2.619052 20 H 5.621588 6.489904 5.151948 6.038960 2.097751 21 H 4.192839 5.180259 3.687535 4.446720 2.850905 22 H 5.639312 6.550359 4.899327 5.983230 3.657757 16 17 18 19 20 16 C 0.000000 17 O 1.379324 0.000000 18 O 1.210131 2.177979 0.000000 19 C 2.461276 1.445622 3.516789 0.000000 20 H 2.752399 2.104622 3.888317 1.090770 0.000000 21 H 2.832174 2.085905 3.894903 1.100760 1.823927 22 H 3.280706 1.988323 4.162905 1.099204 1.802517 21 22 21 H 0.000000 22 H 1.805771 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 1.057056 0.884070 -1.230237 2 6 0 1.132970 2.142855 -0.562309 3 6 0 0.032017 2.130249 0.277410 4 6 0 -0.797729 1.113581 -0.282855 5 6 0 1.265021 -0.436567 -0.594892 6 1 0 1.205330 0.842949 -2.316091 7 1 0 1.839134 2.928477 -0.764801 8 1 0 -0.155195 2.664594 1.196026 9 8 0 0.961816 -1.518569 -1.054294 10 8 0 1.933975 -0.310875 0.596569 11 6 0 2.131240 -1.538629 1.355095 12 1 0 2.609264 -1.147345 2.260025 13 1 0 1.163463 -2.002272 1.573123 14 1 0 2.779335 -2.227275 0.803408 15 1 0 -1.178470 1.164243 -1.304858 16 6 0 -1.590964 0.267034 0.652929 17 8 0 -2.245494 -0.852300 0.182593 18 8 0 -1.750466 0.479129 1.833603 19 6 0 -2.096880 -1.285740 -1.188490 20 1 0 -2.338165 -0.483861 -1.887455 21 1 0 -1.081539 -1.684854 -1.334991 22 1 0 -2.838192 -2.094854 -1.252048 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1282127 0.8300171 0.7112639 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.7385080058 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_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999718 0.014024 0.003540 -0.018812 Ang= 2.72 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) = -0.142497993111 A.U. after 16 cycles NFock= 15 Conv=0.52D-08 -V/T= 0.9964 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 0.001632644 -0.002442548 -0.000330227 2 6 0.001236718 0.001473833 -0.003173120 3 6 -0.002389672 0.001474198 0.001741655 4 6 -0.001577609 -0.002920958 0.001681829 5 6 -0.002110663 0.001925124 -0.000583568 6 1 0.000380979 0.000161518 0.000162592 7 1 0.000221638 0.000016249 0.000510210 8 1 -0.000123433 -0.000183400 -0.000044304 9 8 0.000085517 -0.000597381 0.000087185 10 8 0.001531372 -0.001907296 0.001266605 11 6 -0.000916740 0.001280120 -0.001381690 12 1 -0.000576508 -0.001557276 -0.001306860 13 1 0.000092084 0.000181328 0.000302019 14 1 0.000456705 0.001318217 0.000453310 15 1 0.001677795 0.002112362 -0.000285142 16 6 -0.000703106 -0.000787376 -0.000070485 17 8 0.000415775 0.000639164 -0.000000450 18 8 -0.000082139 0.000350178 0.000543620 19 6 0.000489114 -0.000520129 -0.000272713 20 1 0.000080494 -0.000044187 -0.000029930 21 1 0.000281910 0.000081732 0.000643975 22 1 -0.000102873 -0.000053472 0.000085488 ------------------------------------------------------------------- Cartesian Forces: Max 0.003173120 RMS 0.001141723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003934914 RMS 0.001244990 Search for a saddle point. Step number 16 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05262 -0.00010 0.00287 0.00533 0.00738 Eigenvalues --- 0.01474 0.02129 0.02508 0.02779 0.03834 Eigenvalues --- 0.04626 0.05269 0.05429 0.06000 0.06030 Eigenvalues --- 0.06032 0.06118 0.06246 0.08605 0.09197 Eigenvalues --- 0.09851 0.11025 0.11309 0.11359 0.11678 Eigenvalues --- 0.13942 0.14133 0.14311 0.14548 0.14878 Eigenvalues --- 0.15104 0.15418 0.16253 0.17763 0.18914 Eigenvalues --- 0.21716 0.24220 0.25354 0.25827 0.25949 Eigenvalues --- 0.26162 0.26221 0.26689 0.27154 0.27303 Eigenvalues --- 0.27686 0.28931 0.30965 0.36289 0.36631 Eigenvalues --- 0.37667 0.39674 0.40784 0.51001 0.51675 Eigenvalues --- 0.65954 0.71282 0.89822 0.92053 1.30273 Eigenvectors required to have negative eigenvalues: D2 D1 D15 D27 D26 1 0.41200 0.36802 0.26817 0.25895 0.22268 D4 D13 A4 D16 D3 1 0.22237 0.21985 0.18019 0.17860 0.17838 RFO step: Lambda0=2.603261874D-04 Lambda=-9.25074027D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06846030 RMS(Int)= 0.00367683 Iteration 2 RMS(Cart)= 0.00404550 RMS(Int)= 0.00004945 Iteration 3 RMS(Cart)= 0.00001226 RMS(Int)= 0.00004874 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004874 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69671 0.00084 0.00000 -0.00400 -0.00400 2.69271 R2 2.79718 0.00003 0.00000 -0.00145 -0.00145 2.79572 R3 2.07247 0.00008 0.00000 -0.00048 -0.00048 2.07198 R4 2.61670 -0.00393 0.00000 -0.00063 -0.00063 2.61607 R5 2.03255 -0.00007 0.00000 0.00043 0.00043 2.03298 R6 2.69641 0.00204 0.00000 -0.00247 -0.00247 2.69395 R7 2.03918 -0.00008 0.00000 0.00103 0.00103 2.04021 R8 2.06320 0.00037 0.00000 0.00038 0.00038 2.06357 R9 2.81662 -0.00013 0.00000 -0.00305 -0.00305 2.81357 R10 2.29406 0.00058 0.00000 0.00126 0.00126 2.29533 R11 2.59304 0.00029 0.00000 0.00027 0.00027 2.59331 R12 2.75256 0.00003 0.00000 -0.00093 -0.00093 2.75163 R13 2.07053 0.00083 0.00000 0.00028 0.00028 2.07081 R14 2.06931 -0.00003 0.00000 0.00057 0.00057 2.06988 R15 2.06890 -0.00091 0.00000 -0.00190 -0.00190 2.06700 R16 2.60655 0.00065 0.00000 0.00002 0.00002 2.60656 R17 2.28682 -0.00048 0.00000 -0.00005 -0.00005 2.28677 R18 2.73183 0.00046 0.00000 -0.00041 -0.00041 2.73142 R19 2.06126 -0.00004 0.00000 0.00093 0.00093 2.06218 R20 2.08013 -0.00023 0.00000 -0.00313 -0.00313 2.07700 R21 2.07719 -0.00003 0.00000 0.00037 0.00037 2.07757 A1 2.18785 -0.00251 0.00000 -0.00534 -0.00536 2.18249 A2 2.08209 0.00098 0.00000 0.00464 0.00462 2.08671 A3 1.95253 0.00113 0.00000 0.00449 0.00447 1.95700 A4 1.80649 -0.00166 0.00000 0.00305 0.00304 1.80953 A5 2.20323 0.00089 0.00000 -0.00312 -0.00312 2.20011 A6 2.26898 0.00088 0.00000 -0.00035 -0.00035 2.26863 A7 1.80362 0.00016 0.00000 0.00530 0.00529 1.80890 A8 2.27796 -0.00033 0.00000 -0.00446 -0.00448 2.27348 A9 2.19715 0.00026 0.00000 -0.00178 -0.00180 2.19535 A10 2.13800 -0.00134 0.00000 -0.01830 -0.01843 2.11957 A11 2.05742 0.00013 0.00000 0.00340 0.00322 2.06064 A12 2.01359 0.00049 0.00000 0.00230 0.00207 2.01566 A13 2.21141 -0.00003 0.00000 -0.00703 -0.00703 2.20438 A14 1.93849 0.00045 0.00000 0.00882 0.00882 1.94731 A15 2.13175 -0.00041 0.00000 -0.00159 -0.00159 2.13016 A16 2.02749 0.00128 0.00000 0.00196 0.00196 2.02945 A17 1.76009 0.00363 0.00000 0.02207 0.02207 1.78217 A18 1.91865 -0.00063 0.00000 -0.00207 -0.00212 1.91653 A19 1.92617 -0.00238 0.00000 -0.01609 -0.01610 1.91007 A20 1.95233 -0.00031 0.00000 -0.00064 -0.00068 1.95165 A21 1.96335 -0.00045 0.00000 -0.00295 -0.00290 1.96045 A22 1.93604 0.00029 0.00000 0.00072 0.00066 1.93670 A23 2.09366 0.00194 0.00000 0.00371 0.00371 2.09737 A24 2.19341 -0.00136 0.00000 -0.00295 -0.00296 2.19045 A25 1.99585 -0.00060 0.00000 -0.00069 -0.00069 1.99517 A26 2.11524 0.00245 0.00000 0.00287 0.00287 2.11810 A27 1.94400 -0.00028 0.00000 -0.01137 -0.01137 1.93263 A28 1.90685 0.00107 0.00000 0.01575 0.01576 1.92261 A29 1.77850 0.00005 0.00000 0.00063 0.00061 1.77911 A30 1.96634 -0.00036 0.00000 -0.00145 -0.00143 1.96490 A31 1.93360 -0.00015 0.00000 -0.00035 -0.00036 1.93324 A32 1.92568 -0.00028 0.00000 -0.00282 -0.00285 1.92284 D1 -1.19395 -0.00075 0.00000 0.03069 0.03070 -1.16325 D2 2.04127 -0.00186 0.00000 0.03494 0.03494 2.07622 D3 2.34574 0.00021 0.00000 0.01765 0.01765 2.36339 D4 -0.70222 -0.00090 0.00000 0.02190 0.02189 -0.68033 D5 2.87499 0.00069 0.00000 0.03562 0.03562 2.91061 D6 -0.32536 0.00075 0.00000 0.03966 0.03966 -0.28570 D7 -0.63949 -0.00017 0.00000 0.04806 0.04806 -0.59143 D8 2.44334 -0.00011 0.00000 0.05211 0.05210 2.49544 D9 -0.32332 -0.00343 0.00000 -0.03020 -0.03020 -0.35352 D10 2.71948 -0.00239 0.00000 -0.04052 -0.04051 2.67897 D11 2.71967 -0.00227 0.00000 -0.03487 -0.03488 2.68479 D12 -0.52072 -0.00122 0.00000 -0.04519 -0.04519 -0.56591 D13 -1.04092 -0.00172 0.00000 -0.02710 -0.02700 -1.06792 D14 2.52393 0.00009 0.00000 0.00631 0.00620 2.53012 D15 2.19335 -0.00266 0.00000 -0.01719 -0.01707 2.17628 D16 -0.52498 -0.00084 0.00000 0.01623 0.01612 -0.50886 D17 -2.96959 -0.00251 0.00000 0.02556 0.02548 -2.94411 D18 0.19799 -0.00152 0.00000 0.02213 0.02206 0.22005 D19 0.56546 -0.00039 0.00000 0.06164 0.06172 0.62718 D20 -2.55014 0.00060 0.00000 0.05822 0.05829 -2.49185 D21 3.08256 0.00046 0.00000 0.02619 0.02618 3.10874 D22 -0.11467 0.00053 0.00000 0.02978 0.02979 -0.08488 D23 -3.07554 -0.00043 0.00000 0.01034 0.01026 -3.06528 D24 -1.01235 0.00082 0.00000 0.02010 0.02009 -0.99226 D25 1.12868 -0.00083 0.00000 0.00885 0.00894 1.13762 D26 0.08380 -0.00067 0.00000 -0.04953 -0.04954 0.03426 D27 -3.08097 -0.00157 0.00000 -0.04652 -0.04652 -3.12749 D28 -0.95214 -0.00031 0.00000 -0.09671 -0.09668 -1.04882 D29 1.23136 -0.00019 0.00000 -0.09515 -0.09519 1.13617 D30 -3.01452 -0.00004 0.00000 -0.09156 -0.09155 -3.10607 Item Value Threshold Converged? Maximum Force 0.003935 0.000450 NO RMS Force 0.001245 0.000300 NO Maximum Displacement 0.329386 0.001800 NO RMS Displacement 0.069319 0.001200 NO Predicted change in Energy=-3.580451D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.226525 1.311847 0.044687 2 6 0 -2.316049 2.565596 -0.626500 3 6 0 -1.190488 2.586706 -1.432186 4 6 0 -0.326666 1.626807 -0.828305 5 6 0 -2.341925 -0.011075 -0.607450 6 1 0 -2.423386 1.259795 1.122060 7 1 0 -3.049186 3.331203 -0.442884 8 1 0 -1.007825 3.103490 -2.362332 9 8 0 -2.051289 -1.083017 -0.115711 10 8 0 -2.897690 0.089661 -1.858148 11 6 0 -3.020205 -1.150685 -2.610980 12 1 0 -3.403500 -0.797625 -3.574967 13 1 0 -2.036784 -1.622327 -2.711910 14 1 0 -3.723466 -1.816877 -2.103016 15 1 0 0.032631 1.748370 0.195699 16 6 0 0.540490 0.806821 -1.718484 17 8 0 1.215476 -0.285340 -1.214365 18 8 0 0.743126 1.019472 -2.892398 19 6 0 1.070454 -0.687611 0.166339 20 1 0 1.387196 0.112701 0.837178 21 1 0 0.039469 -1.016342 0.358771 22 1 0 1.758675 -1.542768 0.227496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424919 0.000000 3 C 2.209025 1.384364 0.000000 4 C 2.114422 2.209004 1.425576 0.000000 5 C 1.479433 2.576871 2.958794 2.606281 0.000000 6 H 1.096446 2.184970 3.131277 2.887015 2.147778 7 H 2.234344 1.075806 2.233328 3.235063 3.420251 8 H 3.238666 2.239173 1.079632 2.235579 3.815750 9 O 2.406617 3.693694 3.992612 3.290176 1.214634 10 O 2.359021 2.825865 3.054704 3.167579 1.372322 11 C 3.707635 4.271386 4.324987 4.259993 2.402688 12 H 4.351671 4.602962 4.576312 4.784238 3.248348 13 H 4.030411 4.686750 4.479941 4.126663 2.667958 14 H 4.079506 4.833941 5.124210 5.002209 2.721451 15 H 2.305893 2.619192 2.202007 1.091996 3.062549 16 C 3.319668 3.527822 2.499248 1.488876 3.195569 17 O 3.997948 4.576581 3.752966 2.486674 3.619208 18 O 4.186977 4.108935 2.885707 2.402871 3.974991 19 C 3.857810 4.762389 4.288157 2.880588 3.563815 20 H 3.889084 4.676866 4.232631 2.829076 4.001076 21 H 3.264022 4.398807 4.207407 2.920520 2.759561 22 H 4.905514 5.849046 5.338975 3.938218 4.456247 6 7 8 9 10 6 H 0.000000 7 H 2.670468 0.000000 8 H 4.188557 2.811279 0.000000 9 O 2.675687 4.537419 4.864459 0.000000 10 O 3.236636 3.540270 3.592904 2.264432 0.000000 11 C 4.483547 4.978835 4.712696 2.677638 1.456099 12 H 5.220696 5.194488 4.735868 3.725101 1.997646 13 H 4.812008 5.541741 4.849156 2.651663 2.097850 14 H 4.642976 5.451001 5.626008 2.698908 2.092070 15 H 2.669994 3.522888 3.076105 3.529370 3.944158 16 C 4.130186 4.570058 2.843678 3.585762 3.514955 17 O 4.592129 5.644635 4.212489 3.537666 4.180098 18 O 5.118635 5.072065 2.773073 4.465334 3.897405 19 C 4.112507 5.787352 5.008579 3.159300 4.522042 20 H 3.989677 5.628392 4.991775 3.763099 5.062170 21 H 3.439341 5.392920 5.047202 2.144958 3.842509 22 H 5.113144 6.878992 5.995702 3.852919 5.356908 11 12 13 14 15 11 C 0.000000 12 H 1.095827 0.000000 13 H 1.095331 1.814639 0.000000 14 H 1.093808 1.818761 1.803746 0.000000 15 H 5.059820 5.701492 4.908999 5.665981 0.000000 16 C 4.160159 4.644980 3.678315 5.021253 2.192836 17 O 4.543164 5.212467 3.821959 5.246757 2.742879 18 O 4.353325 4.578456 3.839216 5.349621 3.251528 19 C 4.966027 5.833159 4.337389 5.422811 2.648007 20 H 5.736821 6.576206 5.227809 6.203779 2.218503 21 H 4.266037 5.232224 3.755945 4.567376 2.769526 22 H 5.572105 6.454611 4.801244 5.963245 3.716427 16 17 18 19 20 16 C 0.000000 17 O 1.379333 0.000000 18 O 1.210105 2.177485 0.000000 19 C 2.463076 1.445405 3.518116 0.000000 20 H 2.780310 2.096844 3.891888 1.091260 0.000000 21 H 2.808903 2.095737 3.899970 1.099102 1.822082 22 H 3.285024 1.988757 4.162949 1.099401 1.802855 21 22 21 H 0.000000 22 H 1.802783 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 1.078803 0.886687 -1.232800 2 6 0 1.159194 2.135589 -0.551496 3 6 0 0.075262 2.109312 0.309239 4 6 0 -0.784614 1.126643 -0.262812 5 6 0 1.271484 -0.438308 -0.603527 6 1 0 1.223195 0.852887 -2.319171 7 1 0 1.855835 2.927935 -0.761821 8 1 0 -0.078086 2.609594 1.253595 9 8 0 0.993156 -1.514363 -1.093401 10 8 0 1.885360 -0.331730 0.619202 11 6 0 2.087376 -1.575026 1.349701 12 1 0 2.506199 -1.219197 2.297757 13 1 0 1.126801 -2.081357 1.493485 14 1 0 2.786552 -2.211136 0.799307 15 1 0 -1.198585 1.246594 -1.266154 16 6 0 -1.577851 0.267837 0.659132 17 8 0 -2.239761 -0.841551 0.175715 18 8 0 -1.728629 0.460909 1.844182 19 6 0 -2.150401 -1.223914 -1.215331 20 1 0 -2.527262 -0.427936 -1.859726 21 1 0 -1.119770 -1.514825 -1.462710 22 1 0 -2.811410 -2.101607 -1.252791 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1254230 0.8279734 0.7154020 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.6255555857 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_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 -0.007772 0.000466 0.005674 Ang= -1.10 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) = -0.142734012940 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9964 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 0.001432152 0.000028522 0.000105125 2 6 -0.000923808 0.000141265 -0.000336518 3 6 0.000369826 0.001040296 -0.000828463 4 6 -0.000328753 -0.000355980 0.000948520 5 6 -0.000321045 -0.000420783 0.000344802 6 1 -0.000081736 -0.000024524 -0.000094174 7 1 0.000134320 0.000102901 0.000239682 8 1 -0.000017579 -0.000058000 -0.000063115 9 8 0.000516494 0.000061577 -0.000158542 10 8 0.000341303 0.000105441 0.000180171 11 6 -0.000168330 0.000047061 -0.000193360 12 1 -0.000073675 -0.000084133 0.000003373 13 1 0.000063421 0.000046054 0.000010682 14 1 -0.000014557 -0.000020806 0.000052895 15 1 -0.000663810 -0.000476818 0.000031989 16 6 -0.000037548 -0.000272224 -0.000119123 17 8 0.000404960 0.000062618 0.000046967 18 8 -0.000100670 -0.000117973 -0.000062839 19 6 -0.000362452 0.000280761 0.000140536 20 1 0.000109347 -0.000064865 0.000001591 21 1 -0.000258077 -0.000025177 -0.000124849 22 1 -0.000019782 0.000004787 -0.000125349 ------------------------------------------------------------------- Cartesian Forces: Max 0.001432152 RMS 0.000357731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004075852 RMS 0.000797227 Search for a saddle point. Step number 17 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05042 0.00018 0.00219 0.00560 0.00739 Eigenvalues --- 0.01461 0.02150 0.02536 0.02814 0.03826 Eigenvalues --- 0.04619 0.05267 0.05443 0.06002 0.06029 Eigenvalues --- 0.06034 0.06119 0.06297 0.08589 0.09203 Eigenvalues --- 0.09823 0.11030 0.11310 0.11358 0.11664 Eigenvalues --- 0.13942 0.14127 0.14308 0.14545 0.14874 Eigenvalues --- 0.15107 0.15405 0.16291 0.17774 0.18914 Eigenvalues --- 0.21713 0.24227 0.25355 0.25826 0.25953 Eigenvalues --- 0.26165 0.26223 0.26690 0.27158 0.27303 Eigenvalues --- 0.27686 0.28916 0.30973 0.36291 0.36625 Eigenvalues --- 0.37662 0.39678 0.40786 0.51001 0.51693 Eigenvalues --- 0.66026 0.71323 0.89822 0.92053 1.30622 Eigenvectors required to have negative eigenvalues: D2 D1 D15 D27 D26 1 -0.40959 -0.36332 -0.27895 -0.27823 -0.24428 D13 D4 D16 A4 D3 1 -0.23293 -0.22195 -0.17853 -0.17683 -0.17569 RFO step: Lambda0=2.726414952D-05 Lambda=-2.41873732D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08195392 RMS(Int)= 0.01919612 Iteration 2 RMS(Cart)= 0.03586726 RMS(Int)= 0.00156188 Iteration 3 RMS(Cart)= 0.00167535 RMS(Int)= 0.00001815 Iteration 4 RMS(Cart)= 0.00000292 RMS(Int)= 0.00001806 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001806 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69271 0.00045 0.00000 0.00166 0.00166 2.69436 R2 2.79572 0.00010 0.00000 0.00091 0.00091 2.79663 R3 2.07198 -0.00008 0.00000 0.00019 0.00019 2.07217 R4 2.61607 -0.00065 0.00000 0.00217 0.00217 2.61823 R5 2.03298 0.00002 0.00000 -0.00046 -0.00046 2.03252 R6 2.69395 0.00020 0.00000 0.00138 0.00138 2.69533 R7 2.04021 0.00002 0.00000 -0.00071 -0.00071 2.03949 R8 2.06357 -0.00024 0.00000 -0.00093 -0.00093 2.06264 R9 2.81357 0.00006 0.00000 0.00234 0.00234 2.81591 R10 2.29533 0.00001 0.00000 -0.00010 -0.00010 2.29523 R11 2.59331 -0.00010 0.00000 -0.00160 -0.00160 2.59171 R12 2.75163 0.00009 0.00000 0.00051 0.00051 2.75214 R13 2.07081 0.00000 0.00000 -0.00110 -0.00110 2.06972 R14 2.06988 0.00004 0.00000 0.00034 0.00034 2.07021 R15 2.06700 0.00005 0.00000 0.00234 0.00234 2.06934 R16 2.60656 -0.00029 0.00000 -0.00062 -0.00062 2.60594 R17 2.28677 0.00002 0.00000 0.00017 0.00017 2.28694 R18 2.73142 -0.00010 0.00000 0.00008 0.00008 2.73150 R19 2.06218 -0.00001 0.00000 -0.00039 -0.00039 2.06179 R20 2.07700 0.00023 0.00000 0.00088 0.00088 2.07788 R21 2.07757 -0.00002 0.00000 0.00050 0.00050 2.07807 A1 2.18249 0.00044 0.00000 0.00381 0.00380 2.18630 A2 2.08671 -0.00011 0.00000 -0.00212 -0.00213 2.08458 A3 1.95700 -0.00020 0.00000 -0.00363 -0.00364 1.95337 A4 1.80953 -0.00327 0.00000 -0.00332 -0.00333 1.80620 A5 2.20011 0.00148 0.00000 0.00265 0.00264 2.20275 A6 2.26863 0.00170 0.00000 0.00012 0.00012 2.26874 A7 1.80890 -0.00408 0.00000 -0.00468 -0.00468 1.80422 A8 2.27348 0.00209 0.00000 0.00315 0.00315 2.27663 A9 2.19535 0.00190 0.00000 0.00186 0.00186 2.19721 A10 2.11957 -0.00006 0.00000 0.00852 0.00850 2.12807 A11 2.06064 0.00046 0.00000 -0.00301 -0.00304 2.05760 A12 2.01566 -0.00009 0.00000 0.00026 0.00022 2.01589 A13 2.20438 0.00008 0.00000 0.00224 0.00224 2.20662 A14 1.94731 -0.00025 0.00000 -0.00505 -0.00505 1.94226 A15 2.13016 0.00018 0.00000 0.00297 0.00296 2.13313 A16 2.02945 0.00021 0.00000 0.00608 0.00608 2.03553 A17 1.78217 0.00015 0.00000 0.00841 0.00838 1.79055 A18 1.91653 -0.00011 0.00000 -0.02249 -0.02246 1.89407 A19 1.91007 -0.00005 0.00000 0.01443 0.01442 1.92449 A20 1.95165 0.00002 0.00000 0.00157 0.00157 1.95322 A21 1.96045 -0.00004 0.00000 -0.00310 -0.00317 1.95728 A22 1.93670 0.00003 0.00000 0.00127 0.00131 1.93801 A23 2.09737 -0.00081 0.00000 0.00006 0.00006 2.09743 A24 2.19045 0.00044 0.00000 -0.00052 -0.00052 2.18993 A25 1.99517 0.00037 0.00000 0.00039 0.00039 1.99556 A26 2.11810 -0.00110 0.00000 -0.00103 -0.00103 2.11707 A27 1.93263 0.00012 0.00000 -0.00303 -0.00303 1.92960 A28 1.92261 -0.00025 0.00000 0.00266 0.00266 1.92527 A29 1.77911 -0.00019 0.00000 -0.00235 -0.00236 1.77675 A30 1.96490 0.00015 0.00000 0.00550 0.00549 1.97040 A31 1.93324 0.00003 0.00000 -0.00032 -0.00032 1.93292 A32 1.92284 0.00009 0.00000 -0.00328 -0.00328 1.91956 D1 -1.16325 -0.00012 0.00000 -0.01466 -0.01467 -1.17792 D2 2.07622 0.00082 0.00000 -0.00913 -0.00913 2.06708 D3 2.36339 -0.00048 0.00000 -0.00749 -0.00749 2.35589 D4 -0.68033 0.00046 0.00000 -0.00196 -0.00196 -0.68229 D5 2.91061 -0.00056 0.00000 -0.01702 -0.01702 2.89359 D6 -0.28570 -0.00027 0.00000 -0.01384 -0.01384 -0.29954 D7 -0.59143 -0.00022 0.00000 -0.02359 -0.02359 -0.61502 D8 2.49544 0.00007 0.00000 -0.02041 -0.02041 2.47504 D9 -0.35352 0.00174 0.00000 0.01035 0.01034 -0.34317 D10 2.67897 0.00091 0.00000 0.01362 0.01362 2.69259 D11 2.68479 0.00072 0.00000 0.00470 0.00470 2.68949 D12 -0.56591 -0.00012 0.00000 0.00798 0.00798 -0.55793 D13 -1.06792 0.00022 0.00000 0.01797 0.01798 -1.04994 D14 2.53012 -0.00052 0.00000 0.00377 0.00375 2.53388 D15 2.17628 0.00096 0.00000 0.01475 0.01477 2.19105 D16 -0.50886 0.00022 0.00000 0.00055 0.00054 -0.50832 D17 -2.94411 0.00068 0.00000 -0.00887 -0.00888 -2.95299 D18 0.22005 0.00043 0.00000 -0.00536 -0.00537 0.21467 D19 0.62718 -0.00001 0.00000 -0.02445 -0.02443 0.60275 D20 -2.49185 -0.00026 0.00000 -0.02094 -0.02093 -2.51278 D21 3.10874 -0.00005 0.00000 0.00664 0.00664 3.11538 D22 -0.08488 0.00022 0.00000 0.00965 0.00965 -0.07523 D23 -3.06528 -0.00010 0.00000 -0.28087 -0.28080 2.93710 D24 -0.99226 -0.00004 0.00000 -0.28457 -0.28455 -1.27681 D25 1.13762 -0.00011 0.00000 -0.28811 -0.28821 0.84942 D26 0.03426 0.00030 0.00000 0.01102 0.01102 0.04528 D27 -3.12749 0.00053 0.00000 0.00788 0.00788 -3.11961 D28 -1.04882 -0.00015 0.00000 -0.05641 -0.05641 -1.10523 D29 1.13617 -0.00005 0.00000 -0.04959 -0.04958 1.08658 D30 -3.10607 -0.00015 0.00000 -0.05344 -0.05345 3.12367 Item Value Threshold Converged? Maximum Force 0.004076 0.000450 NO RMS Force 0.000797 0.000300 NO Maximum Displacement 0.543694 0.001800 NO RMS Displacement 0.113901 0.001200 NO Predicted change in Energy=-1.382606D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.222567 1.316947 0.022437 2 6 0 -2.309996 2.569542 -0.653027 3 6 0 -1.169218 2.593185 -1.438969 4 6 0 -0.321715 1.627611 -0.819486 5 6 0 -2.334464 -0.010766 -0.621610 6 1 0 -2.430484 1.268998 1.098023 7 1 0 -3.047377 3.333609 -0.481829 8 1 0 -0.965352 3.114857 -2.361512 9 8 0 -2.030007 -1.078853 -0.129975 10 8 0 -2.901965 0.086001 -1.866406 11 6 0 -3.036927 -1.152715 -2.620320 12 1 0 -3.691211 -0.858446 -3.447896 13 1 0 -2.044647 -1.456148 -2.971672 14 1 0 -3.487218 -1.930421 -1.994587 15 1 0 0.007337 1.728269 0.216358 16 6 0 0.563674 0.811739 -1.697486 17 8 0 1.233491 -0.279152 -1.184691 18 8 0 0.787672 1.030183 -2.866539 19 6 0 1.055348 -0.692028 0.189031 20 1 0 1.402769 0.085599 0.870937 21 1 0 0.009892 -0.981998 0.367886 22 1 0 1.705499 -1.577213 0.243925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425795 0.000000 3 C 2.207722 1.385510 0.000000 4 C 2.102043 2.206400 1.426307 0.000000 5 C 1.479912 2.580616 2.967564 2.602805 0.000000 6 H 1.096546 2.184517 3.127394 2.872691 2.145729 7 H 2.236409 1.075564 2.234239 3.233214 3.422372 8 H 3.239797 2.241507 1.079254 2.236965 3.830306 9 O 2.408353 3.696318 3.992279 3.273932 1.214582 10 O 2.354684 2.826781 3.077513 3.182812 1.371474 11 C 3.707637 4.272454 4.349218 4.283175 2.406728 12 H 4.351145 4.633590 4.723346 4.943938 3.247648 13 H 4.084898 4.653246 4.417312 4.136419 2.774150 14 H 4.026552 4.841002 5.113203 4.905187 2.626591 15 H 2.275799 2.614116 2.207367 1.091504 3.034874 16 C 3.313082 3.526860 2.498659 1.490116 3.198941 17 O 3.993623 4.577556 3.753397 2.487526 3.622070 18 O 4.182100 4.106678 2.882768 2.403765 3.983844 19 C 3.848176 4.761558 4.288555 2.879954 3.551349 20 H 3.921636 4.719858 4.270687 2.865166 4.025406 21 H 3.223097 4.363208 4.175758 2.886152 2.723673 22 H 4.884150 5.841601 5.337448 3.938444 4.418620 6 7 8 9 10 6 H 0.000000 7 H 2.671911 0.000000 8 H 4.185952 2.813519 0.000000 9 O 2.679695 4.541879 4.868311 0.000000 10 O 3.226394 3.533434 3.628990 2.265478 0.000000 11 C 4.478676 4.969945 4.750850 2.687222 1.456371 12 H 5.175020 5.175462 4.939400 3.717093 2.003996 13 H 4.913014 5.490588 4.736165 2.866671 2.082025 14 H 4.573533 5.494717 5.652369 2.515037 2.103547 15 H 2.632724 3.520775 3.084504 3.485778 3.936876 16 C 4.121764 4.569172 2.843097 3.571919 3.544839 17 O 4.586095 5.645519 4.211783 3.521699 4.207145 18 O 5.111880 5.069538 2.770200 4.458265 3.937661 19 C 4.101574 5.786895 5.008080 3.125830 4.526641 20 H 4.018187 5.673036 5.023259 3.760548 5.101351 21 H 3.399341 5.356619 5.018459 2.102007 3.822512 22 H 5.092815 6.872607 5.994770 3.787105 5.333714 11 12 13 14 15 11 C 0.000000 12 H 1.095246 0.000000 13 H 1.095509 1.815271 0.000000 14 H 1.095048 1.817375 1.805724 0.000000 15 H 5.061062 5.813528 4.951230 5.521431 0.000000 16 C 4.204168 4.894639 3.683774 4.900758 2.193704 17 O 4.589184 5.450721 3.914691 5.066331 2.737906 18 O 4.410582 4.895436 3.770269 5.272586 3.255841 19 C 4.985118 5.982036 4.492649 5.190059 2.637595 20 H 5.782145 6.744789 5.387699 6.015608 2.252569 21 H 4.271021 5.317294 3.949505 4.325571 2.714500 22 H 5.556501 6.578043 4.941489 5.665686 3.716278 16 17 18 19 20 16 C 0.000000 17 O 1.379006 0.000000 18 O 1.210197 2.177550 0.000000 19 C 2.462114 1.445446 3.517694 0.000000 20 H 2.797885 2.094590 3.903756 1.091054 0.000000 21 H 2.791044 2.098018 3.887842 1.099568 1.825631 22 H 3.283281 1.987133 4.161238 1.099665 1.802702 21 22 21 H 0.000000 22 H 1.801314 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 1.058130 0.884395 -1.236050 2 6 0 1.132991 2.141772 -0.567998 3 6 0 0.044675 2.117626 0.289103 4 6 0 -0.797086 1.113676 -0.274702 5 6 0 1.269379 -0.435039 -0.599964 6 1 0 1.199013 0.842230 -2.322690 7 1 0 1.823490 2.937040 -0.786166 8 1 0 -0.122849 2.632743 1.222580 9 8 0 0.981702 -1.517065 -1.070784 10 8 0 1.910203 -0.309395 0.606061 11 6 0 2.147516 -1.538553 1.350285 12 1 0 2.839555 -1.213105 2.134333 13 1 0 1.194012 -1.884296 1.764330 14 1 0 2.590944 -2.297650 0.697390 15 1 0 -1.195589 1.196437 -1.287484 16 6 0 -1.587828 0.262382 0.658288 17 8 0 -2.240106 -0.858593 0.189665 18 8 0 -1.746323 0.474465 1.839168 19 6 0 -2.131779 -1.267590 -1.192472 20 1 0 -2.555953 -0.508204 -1.851113 21 1 0 -1.088054 -1.511778 -1.437543 22 1 0 -2.744364 -2.180735 -1.205455 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1280893 0.8252050 0.7106734 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.4645119510 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_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 0.006051 -0.003375 -0.005445 Ang= 1.01 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) = -0.142828163228 A.U. after 15 cycles NFock= 14 Conv=0.53D-08 -V/T= 0.9964 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 0.001317273 -0.001163442 0.000066470 2 6 0.000761097 0.000832715 -0.001933793 3 6 -0.001396110 0.001153137 0.000962350 4 6 -0.000809854 -0.001666146 0.000916406 5 6 -0.000138312 0.000189521 -0.000735406 6 1 0.000069816 0.000100909 0.000092461 7 1 0.000014978 -0.000076298 0.000147720 8 1 -0.000039333 -0.000033141 0.000031715 9 8 -0.000311202 -0.000092394 0.000016422 10 8 -0.000718526 0.000175390 -0.000335542 11 6 0.000508207 -0.000307696 0.000529680 12 1 0.000096689 0.000349770 0.000190637 13 1 -0.000136681 -0.000055817 -0.000090465 14 1 0.000087178 -0.000037013 -0.000092790 15 1 0.000703109 0.000815076 -0.000121458 16 6 -0.000144799 -0.000203466 0.000102897 17 8 0.000238508 0.000224190 -0.000033115 18 8 -0.000223342 -0.000042918 0.000148059 19 6 -0.000052174 -0.000250198 -0.000109187 20 1 -0.000086590 0.000044375 0.000003891 21 1 0.000232431 0.000020746 0.000188779 22 1 0.000027637 0.000022700 0.000054270 ------------------------------------------------------------------- Cartesian Forces: Max 0.001933793 RMS 0.000556734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002491744 RMS 0.000551130 Search for a saddle point. Step number 18 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04044 0.00000 0.00240 0.00334 0.00650 Eigenvalues --- 0.01488 0.02134 0.02528 0.02809 0.03745 Eigenvalues --- 0.04604 0.05271 0.05441 0.06002 0.06031 Eigenvalues --- 0.06034 0.06120 0.06317 0.08513 0.09208 Eigenvalues --- 0.09716 0.11028 0.11310 0.11361 0.11633 Eigenvalues --- 0.13943 0.14130 0.14322 0.14538 0.14877 Eigenvalues --- 0.15100 0.15365 0.16251 0.17770 0.18911 Eigenvalues --- 0.21716 0.24227 0.25355 0.25826 0.25943 Eigenvalues --- 0.26163 0.26227 0.26690 0.27159 0.27300 Eigenvalues --- 0.27686 0.28845 0.30958 0.36288 0.36597 Eigenvalues --- 0.37634 0.39667 0.40785 0.50996 0.51654 Eigenvalues --- 0.66004 0.71321 0.89822 0.92053 1.30505 Eigenvectors required to have negative eigenvalues: D2 D1 D15 D13 D4 1 0.43102 0.37825 0.28648 0.23820 0.23582 D27 D16 D12 D26 D3 1 0.23384 0.19812 -0.19374 0.19205 0.18305 RFO step: Lambda0=1.174734627D-04 Lambda=-2.73335431D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09985030 RMS(Int)= 0.02455577 Iteration 2 RMS(Cart)= 0.04635688 RMS(Int)= 0.00259442 Iteration 3 RMS(Cart)= 0.00276685 RMS(Int)= 0.00002284 Iteration 4 RMS(Cart)= 0.00000773 RMS(Int)= 0.00002232 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002232 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69436 0.00062 0.00000 -0.00251 -0.00251 2.69185 R2 2.79663 0.00007 0.00000 0.00033 0.00033 2.79696 R3 2.07217 0.00007 0.00000 -0.00010 -0.00010 2.07207 R4 2.61823 -0.00249 0.00000 -0.00129 -0.00129 2.61694 R5 2.03252 -0.00004 0.00000 0.00072 0.00072 2.03324 R6 2.69533 0.00113 0.00000 -0.00161 -0.00161 2.69372 R7 2.03949 -0.00005 0.00000 0.00054 0.00054 2.04004 R8 2.06264 0.00017 0.00000 0.00077 0.00077 2.06342 R9 2.81591 -0.00011 0.00000 -0.00305 -0.00305 2.81286 R10 2.29523 0.00001 0.00000 0.00039 0.00039 2.29562 R11 2.59171 -0.00011 0.00000 0.00013 0.00013 2.59184 R12 2.75214 -0.00029 0.00000 0.00005 0.00005 2.75219 R13 2.06972 -0.00011 0.00000 -0.00048 -0.00048 2.06924 R14 2.07021 -0.00008 0.00000 -0.00050 -0.00050 2.06971 R15 2.06934 -0.00006 0.00000 0.00171 0.00171 2.07105 R16 2.60594 0.00016 0.00000 0.00076 0.00076 2.60670 R17 2.28694 -0.00019 0.00000 -0.00010 -0.00010 2.28684 R18 2.73150 0.00016 0.00000 0.00075 0.00075 2.73225 R19 2.06179 0.00001 0.00000 0.00027 0.00027 2.06207 R20 2.07788 -0.00020 0.00000 0.00037 0.00037 2.07825 R21 2.07807 0.00000 0.00000 -0.00040 -0.00040 2.07767 A1 2.18630 -0.00113 0.00000 -0.00172 -0.00174 2.18456 A2 2.08458 0.00044 0.00000 0.00147 0.00146 2.08604 A3 1.95337 0.00053 0.00000 0.00391 0.00390 1.95727 A4 1.80620 -0.00174 0.00000 0.00544 0.00544 1.81164 A5 2.20275 0.00083 0.00000 -0.00462 -0.00462 2.19813 A6 2.26874 0.00093 0.00000 -0.00111 -0.00111 2.26764 A7 1.80422 -0.00100 0.00000 0.00402 0.00400 1.80822 A8 2.27663 0.00038 0.00000 -0.00450 -0.00453 2.27210 A9 2.19721 0.00063 0.00000 -0.00078 -0.00080 2.19641 A10 2.12807 -0.00063 0.00000 -0.00967 -0.00966 2.11841 A11 2.05760 0.00029 0.00000 0.00683 0.00684 2.06443 A12 2.01589 0.00008 0.00000 0.00214 0.00214 2.01803 A13 2.20662 0.00006 0.00000 -0.00070 -0.00072 2.20589 A14 1.94226 0.00016 0.00000 -0.00111 -0.00114 1.94113 A15 2.13313 -0.00023 0.00000 0.00123 0.00120 2.13433 A16 2.03553 -0.00080 0.00000 -0.00024 -0.00024 2.03528 A17 1.79055 -0.00071 0.00000 -0.00164 -0.00169 1.78885 A18 1.89407 0.00028 0.00000 -0.02098 -0.02097 1.87310 A19 1.92449 0.00025 0.00000 0.02131 0.02132 1.94581 A20 1.95322 0.00003 0.00000 -0.00058 -0.00065 1.95257 A21 1.95728 0.00017 0.00000 -0.00051 -0.00056 1.95672 A22 1.93801 -0.00005 0.00000 0.00193 0.00198 1.93999 A23 2.09743 0.00050 0.00000 -0.00407 -0.00407 2.09336 A24 2.18993 -0.00037 0.00000 0.00278 0.00277 2.19271 A25 1.99556 -0.00014 0.00000 0.00120 0.00119 1.99675 A26 2.11707 0.00055 0.00000 -0.00240 -0.00240 2.11466 A27 1.92960 -0.00011 0.00000 0.00067 0.00067 1.93028 A28 1.92527 0.00035 0.00000 -0.00016 -0.00016 1.92510 A29 1.77675 0.00005 0.00000 0.00031 0.00031 1.77706 A30 1.97040 -0.00017 0.00000 -0.00269 -0.00269 1.96770 A31 1.93292 -0.00003 0.00000 0.00059 0.00059 1.93351 A32 1.91956 -0.00007 0.00000 0.00163 0.00163 1.92119 D1 -1.17792 -0.00042 0.00000 0.03555 0.03555 -1.14237 D2 2.06708 -0.00066 0.00000 0.03817 0.03817 2.10525 D3 2.35589 -0.00004 0.00000 0.02291 0.02292 2.37881 D4 -0.68229 -0.00029 0.00000 0.02554 0.02554 -0.65675 D5 2.89359 0.00027 0.00000 -0.03358 -0.03359 2.86000 D6 -0.29954 0.00006 0.00000 -0.04635 -0.04635 -0.34589 D7 -0.61502 -0.00007 0.00000 -0.02213 -0.02213 -0.63714 D8 2.47504 -0.00027 0.00000 -0.03490 -0.03489 2.44014 D9 -0.34317 -0.00085 0.00000 -0.01093 -0.01094 -0.35411 D10 2.69259 -0.00077 0.00000 -0.02379 -0.02378 2.66882 D11 2.68949 -0.00060 0.00000 -0.01397 -0.01398 2.67551 D12 -0.55793 -0.00053 0.00000 -0.02682 -0.02681 -0.58474 D13 -1.04994 -0.00090 0.00000 -0.01444 -0.01445 -1.06439 D14 2.53388 -0.00027 0.00000 -0.01337 -0.01338 2.52050 D15 2.19105 -0.00096 0.00000 -0.00204 -0.00203 2.18901 D16 -0.50832 -0.00033 0.00000 -0.00097 -0.00096 -0.50929 D17 -2.95299 -0.00094 0.00000 -0.06580 -0.06580 -3.01879 D18 0.21467 -0.00066 0.00000 -0.06106 -0.06105 0.15362 D19 0.60275 -0.00017 0.00000 -0.06171 -0.06172 0.54103 D20 -2.51278 0.00011 0.00000 -0.05697 -0.05697 -2.56974 D21 3.11538 -0.00018 0.00000 -0.04096 -0.04095 3.07442 D22 -0.07523 -0.00037 0.00000 -0.05317 -0.05317 -0.12840 D23 2.93710 0.00000 0.00000 -0.29990 -0.29992 2.63718 D24 -1.27681 -0.00020 0.00000 -0.31054 -0.31043 -1.58724 D25 0.84942 0.00007 0.00000 -0.30835 -0.30844 0.54098 D26 0.04528 -0.00002 0.00000 0.07804 0.07804 0.12332 D27 -3.11961 -0.00028 0.00000 0.07383 0.07383 -3.04578 D28 -1.10523 0.00008 0.00000 -0.01247 -0.01247 -1.11770 D29 1.08658 0.00004 0.00000 -0.01558 -0.01558 1.07101 D30 3.12367 0.00013 0.00000 -0.01361 -0.01361 3.11006 Item Value Threshold Converged? Maximum Force 0.002492 0.000450 NO RMS Force 0.000551 0.000300 NO Maximum Displacement 0.686969 0.001800 NO RMS Displacement 0.138618 0.001200 NO Predicted change in Energy=-1.218221D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.241839 1.327558 0.021373 2 6 0 -2.292082 2.580997 -0.653514 3 6 0 -1.153526 2.577578 -1.441815 4 6 0 -0.319900 1.601128 -0.822519 5 6 0 -2.350865 0.003327 -0.630691 6 1 0 -2.471888 1.281022 1.092451 7 1 0 -3.007516 3.365029 -0.477140 8 1 0 -0.949969 3.083237 -2.373632 9 8 0 -2.044891 -1.066919 -0.144203 10 8 0 -2.932086 0.105990 -1.868740 11 6 0 -3.018665 -1.118542 -2.652399 12 1 0 -3.910367 -0.945831 -3.263997 13 1 0 -2.111116 -1.180133 -3.262416 14 1 0 -3.123690 -1.999941 -2.009579 15 1 0 0.022037 1.716723 0.208011 16 6 0 0.536571 0.750393 -1.693352 17 8 0 1.245333 -0.299528 -1.147380 18 8 0 0.708592 0.905818 -2.881082 19 6 0 1.059893 -0.690212 0.232272 20 1 0 1.372194 0.111406 0.903533 21 1 0 0.020581 -1.006803 0.402785 22 1 0 1.735733 -1.553495 0.314626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424468 0.000000 3 C 2.210859 1.384825 0.000000 4 C 2.116801 2.208666 1.425453 0.000000 5 C 1.480089 2.578442 2.952679 2.591252 0.000000 6 H 1.096492 2.184184 3.137139 2.898384 2.148574 7 H 2.232950 1.075946 2.233373 3.233251 3.428675 8 H 3.238424 2.238820 1.079540 2.235975 3.806074 9 O 2.408261 3.691584 3.969973 3.248720 1.214790 10 O 2.353975 2.830555 3.074783 3.186461 1.371540 11 C 3.706200 4.267324 4.313416 4.245986 2.406626 12 H 4.329658 4.676750 4.830624 5.033813 3.204255 13 H 4.133869 4.580963 4.283918 4.110592 2.895519 14 H 3.996833 4.849276 5.015733 4.715723 2.551798 15 H 2.304651 2.616169 2.201124 1.091913 3.044636 16 C 3.315564 3.526138 2.501660 1.488504 3.166171 17 O 4.021662 4.588533 3.757521 2.483543 3.645728 18 O 4.160187 4.095403 2.886824 2.403942 3.903719 19 C 3.875217 4.766672 4.287219 2.875178 3.585941 20 H 3.913882 4.685104 4.238152 2.839315 4.028237 21 H 3.273112 4.397327 4.198674 2.901482 2.777083 22 H 4.920116 5.852744 5.338414 3.933239 4.474103 6 7 8 9 10 6 H 0.000000 7 H 2.663381 0.000000 8 H 4.192606 2.812399 0.000000 9 O 2.687836 4.547489 4.836630 0.000000 10 O 3.218871 3.544513 3.612160 2.266463 0.000000 11 C 4.481157 4.983401 4.691712 2.691086 1.456398 12 H 5.099680 5.212027 5.078395 3.637001 2.002524 13 H 5.015207 5.405534 4.507164 3.120970 2.066504 14 H 4.562034 5.580750 5.540423 2.348183 2.119314 15 H 2.681740 3.516324 3.078479 3.484954 3.954010 16 C 4.134379 4.569031 2.848638 3.516593 3.532364 17 O 4.618735 5.653754 4.214991 3.524320 4.258596 18 O 5.103449 5.063212 2.783789 4.354752 3.862525 19 C 4.135112 5.787233 5.006914 3.150132 4.580839 20 H 4.022519 5.627982 4.996402 3.763333 5.119800 21 H 3.452851 5.390413 5.037746 2.137518 3.887978 22 H 5.132599 6.878749 5.994914 3.839323 5.413826 11 12 13 14 15 11 C 0.000000 12 H 1.094994 0.000000 13 H 1.095245 1.814443 0.000000 14 H 1.095952 1.817573 1.807482 0.000000 15 H 5.046438 5.882842 4.998597 5.350410 0.000000 16 C 4.129454 5.011921 3.633061 4.589318 2.194019 17 O 4.595384 5.610617 4.063815 4.766881 2.720075 18 O 4.247679 4.990993 3.528082 4.887672 3.266714 19 C 5.013924 6.082164 4.744277 4.923785 2.621272 20 H 5.782480 6.811131 5.581814 5.758210 2.209914 21 H 4.310876 5.375998 4.243568 4.085616 2.730482 22 H 5.621096 6.712245 5.266200 5.405111 3.693568 16 17 18 19 20 16 C 0.000000 17 O 1.379408 0.000000 18 O 1.210145 2.178687 0.000000 19 C 2.461145 1.445842 3.516205 0.000000 20 H 2.801854 2.095520 3.923617 1.091198 0.000000 21 H 2.783482 2.098396 3.862028 1.099761 1.824280 22 H 3.282965 1.987557 4.161224 1.099454 1.803016 21 22 21 H 0.000000 22 H 1.802329 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 1.080475 0.897983 -1.229810 2 6 0 1.194746 2.126529 -0.517965 3 6 0 0.129483 2.096209 0.366363 4 6 0 -0.759153 1.143309 -0.211758 5 6 0 1.240604 -0.448751 -0.637081 6 1 0 1.215783 0.889398 -2.317888 7 1 0 1.895266 2.915604 -0.728425 8 1 0 0.010293 2.568559 1.329735 9 8 0 0.888819 -1.500666 -1.132497 10 8 0 1.928285 -0.390865 0.548190 11 6 0 2.077976 -1.642629 1.277419 12 1 0 3.020454 -1.492744 1.814339 13 1 0 1.227000 -1.724973 1.961977 14 1 0 2.122724 -2.500675 0.597077 15 1 0 -1.189414 1.295901 -1.203657 16 6 0 -1.539715 0.262978 0.700045 17 8 0 -2.297861 -0.766089 0.181390 18 8 0 -1.606566 0.376167 1.903028 19 6 0 -2.235402 -1.107562 -1.222161 20 1 0 -2.601875 -0.282215 -1.834707 21 1 0 -1.216306 -1.418957 -1.494101 22 1 0 -2.919433 -1.966661 -1.275544 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1318883 0.8247295 0.7190442 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.8235446906 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_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999511 -0.021404 -0.011380 0.019757 Ang= -3.58 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) = -0.142787630029 A.U. after 15 cycles NFock= 14 Conv=0.92D-08 -V/T= 0.9964 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 -0.000202018 0.000850595 0.000228573 2 6 -0.001338005 -0.000669276 0.001205526 3 6 0.001453150 -0.000487871 -0.001265267 4 6 0.000040289 0.000676637 -0.000118476 5 6 -0.000522418 0.000228489 0.000525108 6 1 0.000115272 -0.000079032 -0.000095697 7 1 0.000017128 0.000064681 0.000057402 8 1 0.000073451 0.000043602 0.000007807 9 8 0.000467191 0.000057288 -0.000010245 10 8 0.001111375 -0.000459893 0.000576147 11 6 -0.000984218 0.000515609 -0.000788008 12 1 -0.000146357 -0.000676578 -0.000420370 13 1 0.000268070 0.000125197 0.000112172 14 1 -0.000118862 0.000200125 0.000206313 15 1 -0.000642021 -0.000421932 0.000004740 16 6 0.000381450 0.000147057 0.000004819 17 8 -0.000260095 -0.000334944 -0.000028774 18 8 0.000135805 0.000095560 -0.000066513 19 6 0.000107932 -0.000011600 0.000013685 20 1 -0.000012538 0.000014961 -0.000002218 21 1 0.000037637 0.000130412 -0.000170167 22 1 0.000017782 -0.000009087 0.000023445 ------------------------------------------------------------------- Cartesian Forces: Max 0.001453150 RMS 0.000481727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002005241 RMS 0.000407196 Search for a saddle point. Step number 19 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 8 15 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08987 0.00041 0.00192 0.00365 0.00656 Eigenvalues --- 0.01480 0.01979 0.02464 0.02814 0.04245 Eigenvalues --- 0.05020 0.05246 0.05429 0.06001 0.06027 Eigenvalues --- 0.06035 0.06106 0.06291 0.08739 0.09190 Eigenvalues --- 0.09896 0.11039 0.11310 0.11351 0.11610 Eigenvalues --- 0.13921 0.14127 0.14321 0.14540 0.14876 Eigenvalues --- 0.15112 0.15360 0.16258 0.17754 0.18914 Eigenvalues --- 0.21717 0.24226 0.25355 0.25792 0.25874 Eigenvalues --- 0.26148 0.26228 0.26691 0.27149 0.27286 Eigenvalues --- 0.27685 0.28561 0.30918 0.35886 0.36366 Eigenvalues --- 0.37366 0.39600 0.40764 0.50891 0.51285 Eigenvalues --- 0.65406 0.71176 0.89818 0.92053 1.26969 Eigenvectors required to have negative eigenvalues: D2 D1 D15 D4 D13 1 -0.40642 -0.35489 -0.32156 -0.26124 -0.25904 A4 A7 D3 D16 R4 1 -0.23610 -0.21981 -0.20971 -0.20893 -0.17243 RFO step: Lambda0=1.344953340D-05 Lambda=-1.69264030D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07020395 RMS(Int)= 0.00561236 Iteration 2 RMS(Cart)= 0.00610117 RMS(Int)= 0.00002544 Iteration 3 RMS(Cart)= 0.00003861 RMS(Int)= 0.00000709 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000709 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69185 -0.00051 0.00000 0.00048 0.00048 2.69234 R2 2.79696 -0.00009 0.00000 0.00006 0.00006 2.79702 R3 2.07207 -0.00011 0.00000 -0.00043 -0.00043 2.07164 R4 2.61694 0.00201 0.00000 0.00209 0.00209 2.61903 R5 2.03324 0.00005 0.00000 -0.00028 -0.00028 2.03297 R6 2.69372 -0.00046 0.00000 0.00013 0.00013 2.69384 R7 2.04004 0.00003 0.00000 -0.00029 -0.00029 2.03975 R8 2.06342 -0.00024 0.00000 -0.00046 -0.00046 2.06295 R9 2.81286 0.00035 0.00000 0.00145 0.00145 2.81431 R10 2.29562 0.00006 0.00000 -0.00027 -0.00027 2.29535 R11 2.59184 0.00021 0.00000 -0.00004 -0.00004 2.59179 R12 2.75219 0.00040 0.00000 -0.00009 -0.00009 2.75211 R13 2.06924 0.00025 0.00000 0.00023 0.00023 2.06947 R14 2.06971 0.00015 0.00000 0.00042 0.00042 2.07013 R15 2.07105 -0.00003 0.00000 -0.00097 -0.00097 2.07008 R16 2.60670 0.00004 0.00000 -0.00047 -0.00047 2.60623 R17 2.28684 0.00010 0.00000 0.00012 0.00012 2.28696 R18 2.73225 -0.00018 0.00000 -0.00027 -0.00027 2.73198 R19 2.06207 0.00001 0.00000 0.00000 0.00000 2.06207 R20 2.07825 -0.00010 0.00000 -0.00052 -0.00052 2.07773 R21 2.07767 0.00002 0.00000 0.00006 0.00006 2.07773 A1 2.18456 0.00023 0.00000 -0.00157 -0.00158 2.18298 A2 2.08604 -0.00001 0.00000 0.00069 0.00069 2.08673 A3 1.95727 -0.00017 0.00000 -0.00066 -0.00066 1.95660 A4 1.81164 0.00043 0.00000 -0.00207 -0.00207 1.80957 A5 2.19813 -0.00027 0.00000 0.00191 0.00191 2.20004 A6 2.26764 -0.00021 0.00000 0.00012 0.00012 2.26776 A7 1.80822 -0.00015 0.00000 -0.00153 -0.00154 1.80668 A8 2.27210 0.00022 0.00000 0.00183 0.00182 2.27393 A9 2.19641 -0.00005 0.00000 0.00048 0.00047 2.19688 A10 2.11841 0.00024 0.00000 0.00377 0.00377 2.12218 A11 2.06443 -0.00024 0.00000 -0.00278 -0.00278 2.06166 A12 2.01803 0.00009 0.00000 -0.00094 -0.00094 2.01709 A13 2.20589 -0.00010 0.00000 0.00091 0.00090 2.20679 A14 1.94113 -0.00016 0.00000 -0.00017 -0.00018 1.94094 A15 2.13433 0.00028 0.00000 -0.00031 -0.00032 2.13401 A16 2.03528 0.00131 0.00000 0.00071 0.00071 2.03599 A17 1.78885 0.00141 0.00000 0.00252 0.00251 1.79136 A18 1.87310 -0.00046 0.00000 0.01094 0.01094 1.88403 A19 1.94581 -0.00065 0.00000 -0.01241 -0.01241 1.93340 A20 1.95257 -0.00008 0.00000 0.00042 0.00039 1.95296 A21 1.95672 -0.00030 0.00000 -0.00004 -0.00005 1.95667 A22 1.93999 0.00012 0.00000 -0.00098 -0.00097 1.93902 A23 2.09336 0.00013 0.00000 0.00273 0.00273 2.09609 A24 2.19271 -0.00005 0.00000 -0.00217 -0.00217 2.19054 A25 1.99675 -0.00007 0.00000 -0.00049 -0.00049 1.99626 A26 2.11466 -0.00021 0.00000 0.00058 0.00058 2.11525 A27 1.93028 0.00002 0.00000 -0.00053 -0.00053 1.92975 A28 1.92510 -0.00030 0.00000 -0.00026 -0.00026 1.92485 A29 1.77706 0.00010 0.00000 0.00044 0.00044 1.77750 A30 1.96770 0.00005 0.00000 0.00034 0.00034 1.96805 A31 1.93351 0.00003 0.00000 -0.00014 -0.00014 1.93337 A32 1.92119 0.00011 0.00000 0.00014 0.00014 1.92133 D1 -1.14237 -0.00014 0.00000 -0.01515 -0.01515 -1.15752 D2 2.10525 0.00032 0.00000 -0.01470 -0.01470 2.09056 D3 2.37881 -0.00027 0.00000 -0.00995 -0.00995 2.36886 D4 -0.65675 0.00019 0.00000 -0.00949 -0.00949 -0.66624 D5 2.86000 -0.00026 0.00000 0.00680 0.00680 2.86680 D6 -0.34589 0.00009 0.00000 0.01414 0.01414 -0.33175 D7 -0.63714 -0.00011 0.00000 0.00221 0.00221 -0.63494 D8 2.44014 0.00023 0.00000 0.00954 0.00955 2.44969 D9 -0.35411 0.00062 0.00000 0.00354 0.00354 -0.35057 D10 2.66882 0.00074 0.00000 0.01063 0.01063 2.67945 D11 2.67551 0.00013 0.00000 0.00321 0.00321 2.67872 D12 -0.58474 0.00026 0.00000 0.01030 0.01030 -0.57444 D13 -1.06439 0.00074 0.00000 0.01145 0.01145 -1.05294 D14 2.52050 0.00050 0.00000 0.01160 0.01160 2.53210 D15 2.18901 0.00060 0.00000 0.00464 0.00464 2.19365 D16 -0.50929 0.00036 0.00000 0.00479 0.00480 -0.50449 D17 -3.01879 0.00039 0.00000 0.02973 0.02973 -2.98906 D18 0.15362 0.00027 0.00000 0.02680 0.02680 0.18042 D19 0.54103 0.00012 0.00000 0.02865 0.02865 0.56968 D20 -2.56974 -0.00001 0.00000 0.02572 0.02572 -2.54402 D21 3.07442 0.00015 0.00000 0.02148 0.02148 3.09590 D22 -0.12840 0.00046 0.00000 0.02852 0.02851 -0.09989 D23 2.63718 0.00006 0.00000 0.16234 0.16232 2.79950 D24 -1.58724 0.00045 0.00000 0.16855 0.16859 -1.41865 D25 0.54098 -0.00010 0.00000 0.16693 0.16690 0.70788 D26 0.12332 -0.00013 0.00000 -0.04166 -0.04166 0.08166 D27 -3.04578 -0.00002 0.00000 -0.03908 -0.03908 -3.08486 D28 -1.11770 0.00005 0.00000 0.00876 0.00876 -1.10894 D29 1.07101 -0.00009 0.00000 0.00863 0.00863 1.07964 D30 3.11006 -0.00004 0.00000 0.00892 0.00892 3.11897 Item Value Threshold Converged? Maximum Force 0.002005 0.000450 NO RMS Force 0.000407 0.000300 NO Maximum Displacement 0.386926 0.001800 NO RMS Displacement 0.071635 0.001200 NO Predicted change in Energy=-8.570859D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.234695 1.319157 0.021742 2 6 0 -2.301010 2.571768 -0.653835 3 6 0 -1.160694 2.580156 -1.441496 4 6 0 -0.320126 1.610282 -0.821094 5 6 0 -2.344856 -0.005383 -0.629571 6 1 0 -2.455059 1.270943 1.094546 7 1 0 -3.025354 3.347760 -0.479173 8 1 0 -0.957067 3.092783 -2.369303 9 8 0 -2.033089 -1.075212 -0.146211 10 8 0 -2.926523 0.097236 -1.867390 11 6 0 -3.039820 -1.132107 -2.639947 12 1 0 -3.818326 -0.885628 -3.369645 13 1 0 -2.073453 -1.318807 -3.120904 14 1 0 -3.328442 -1.970261 -1.996380 15 1 0 0.011934 1.719080 0.213138 16 6 0 0.555539 0.779422 -1.693337 17 8 0 1.248239 -0.288166 -1.161827 18 8 0 0.753987 0.966444 -2.872424 19 6 0 1.067571 -0.686730 0.216053 20 1 0 1.393140 0.106896 0.890501 21 1 0 0.026163 -0.992957 0.390878 22 1 0 1.734474 -1.557877 0.288274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424723 0.000000 3 C 2.210127 1.385930 0.000000 4 C 2.112037 2.208242 1.425520 0.000000 5 C 1.480118 2.577638 2.957444 2.597420 0.000000 6 H 1.096264 2.184654 3.133837 2.888385 2.147960 7 H 2.234119 1.075800 2.234332 3.233265 3.424801 8 H 3.239626 2.240640 1.079387 2.236169 3.814611 9 O 2.408704 3.691873 3.974991 3.256008 1.214648 10 O 2.353835 2.826180 3.076432 3.190196 1.371519 11 C 3.706954 4.267221 4.329930 4.269152 2.407093 12 H 4.344016 4.650964 4.774142 4.996207 3.233257 13 H 4.106224 4.612460 4.342287 4.116169 2.829397 14 H 4.011156 4.846450 5.070831 4.821987 2.587732 15 H 2.289959 2.613126 2.203253 1.091667 3.039472 16 C 3.319369 3.528872 2.500304 1.489269 3.187446 17 O 4.014368 4.586332 3.756120 2.485955 3.643295 18 O 4.175263 4.102708 2.884029 2.403372 3.946856 19 C 3.868630 4.766744 4.287794 2.877089 3.581058 20 H 3.922436 4.701841 4.251740 2.850440 4.036811 21 H 3.254783 4.383426 4.187285 2.892343 2.763756 22 H 4.909447 5.850356 5.338297 3.935646 4.460226 6 7 8 9 10 6 H 0.000000 7 H 2.667396 0.000000 8 H 4.190624 2.813435 0.000000 9 O 2.687374 4.545122 4.844806 0.000000 10 O 3.220704 3.535933 3.619942 2.266123 0.000000 11 C 4.479178 4.973767 4.718136 2.689881 1.456353 12 H 5.141819 5.187023 5.001524 3.689653 2.004521 13 H 4.962102 5.446257 4.612304 2.984923 2.074657 14 H 4.563116 5.538513 5.603294 2.429439 2.110147 15 H 2.657774 3.515255 3.081399 3.481281 3.948861 16 C 4.132503 4.570924 2.845442 3.540376 3.552524 17 O 4.608303 5.652395 4.213334 3.523922 4.251469 18 O 5.111512 5.067715 2.775276 4.400953 3.913026 19 C 4.124700 5.788997 5.006789 3.145830 4.572540 20 H 4.025578 5.648212 5.006527 3.769774 5.124992 21 H 3.431742 5.376855 5.027784 2.129729 3.873841 22 H 5.119032 6.878242 5.994643 3.823124 5.395477 11 12 13 14 15 11 C 0.000000 12 H 1.095118 0.000000 13 H 1.095464 1.814965 0.000000 14 H 1.095438 1.817216 1.806639 0.000000 15 H 5.057921 5.855915 4.969249 5.445303 0.000000 16 C 4.180505 4.971227 3.654054 4.768428 2.193880 17 O 4.613515 5.558912 3.991721 4.946911 2.729105 18 O 4.341766 4.958170 3.643972 5.104696 3.261564 19 C 5.022525 6.063727 4.626104 5.085985 2.627223 20 H 5.800890 6.803920 5.490106 5.911176 2.228383 21 H 4.313410 5.378954 4.104531 4.231725 2.717893 22 H 5.616907 6.683254 5.116635 5.569814 3.702869 16 17 18 19 20 16 C 0.000000 17 O 1.379159 0.000000 18 O 1.210209 2.178181 0.000000 19 C 2.461209 1.445700 3.517102 0.000000 20 H 2.798229 2.095023 3.912409 1.091200 0.000000 21 H 2.786668 2.097878 3.875322 1.099486 1.824261 22 H 3.283236 1.987809 4.162158 1.099488 1.802957 21 22 21 H 0.000000 22 H 1.802218 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 1.067906 0.888455 -1.237768 2 6 0 1.162369 2.131599 -0.548199 3 6 0 0.088200 2.103359 0.327110 4 6 0 -0.779235 1.125407 -0.241463 5 6 0 1.256047 -0.443337 -0.619963 6 1 0 1.203391 0.861576 -2.325296 7 1 0 1.854798 2.925545 -0.766226 8 1 0 -0.051460 2.597090 1.276741 9 8 0 0.928524 -1.511997 -1.095426 10 8 0 1.931897 -0.347437 0.569613 11 6 0 2.130864 -1.585873 1.309648 12 1 0 2.959685 -1.334084 1.979679 13 1 0 1.209657 -1.800660 1.862175 14 1 0 2.384341 -2.407593 0.631039 15 1 0 -1.194423 1.243050 -1.244217 16 6 0 -1.566028 0.262577 0.682877 17 8 0 -2.277070 -0.811262 0.189552 18 8 0 -1.674033 0.427040 1.876984 19 6 0 -2.198296 -1.184499 -1.204914 20 1 0 -2.592264 -0.387695 -1.837851 21 1 0 -1.168085 -1.465596 -1.466676 22 1 0 -2.851147 -2.068517 -1.239128 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1325319 0.8210242 0.7127875 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.4638658836 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_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999880 0.011199 0.004123 -0.009921 Ang= 1.78 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. SCF Done: E(RPM6) = -0.142863074119 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 0.9964 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 -0.000154003 0.000087719 -0.000082413 2 6 -0.000072709 -0.000119318 -0.000050195 3 6 0.000127647 -0.000043856 0.000079284 4 6 0.000042564 0.000120060 -0.000058398 5 6 0.000201101 -0.000074287 0.000065283 6 1 -0.000008995 -0.000010945 0.000005193 7 1 0.000065638 0.000027433 0.000098665 8 1 -0.000027428 -0.000051860 -0.000032861 9 8 -0.000024433 0.000040923 -0.000025297 10 8 -0.000147150 0.000054566 -0.000046591 11 6 0.000108031 -0.000051032 0.000070922 12 1 0.000029958 0.000079584 0.000034226 13 1 -0.000025144 -0.000019047 -0.000006334 14 1 0.000004327 -0.000025158 -0.000001305 15 1 -0.000058981 -0.000000175 -0.000009502 16 6 -0.000000129 0.000037903 0.000015470 17 8 -0.000005907 -0.000004920 0.000017085 18 8 0.000002154 -0.000020837 -0.000020276 19 6 -0.000040933 -0.000030917 -0.000010171 20 1 -0.000002495 0.000001906 0.000002417 21 1 -0.000015578 0.000001984 -0.000044007 22 1 0.000002463 0.000000274 -0.000001196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000201101 RMS 0.000060884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000185465 RMS 0.000069300 Search for a saddle point. Step number 20 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 6 7 8 15 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10470 0.00032 0.00224 0.00386 0.00687 Eigenvalues --- 0.01480 0.01928 0.02460 0.02818 0.04269 Eigenvalues --- 0.05237 0.05302 0.05435 0.06001 0.06024 Eigenvalues --- 0.06036 0.06101 0.06321 0.08845 0.09182 Eigenvalues --- 0.10105 0.11045 0.11310 0.11351 0.11643 Eigenvalues --- 0.13922 0.14126 0.14328 0.14544 0.14878 Eigenvalues --- 0.15121 0.15381 0.16271 0.17756 0.18915 Eigenvalues --- 0.21720 0.24226 0.25356 0.25783 0.25870 Eigenvalues --- 0.26147 0.26231 0.26691 0.27146 0.27283 Eigenvalues --- 0.27685 0.28515 0.30912 0.35712 0.36359 Eigenvalues --- 0.37334 0.39598 0.40761 0.50865 0.51253 Eigenvalues --- 0.65291 0.71146 0.89818 0.92053 1.26493 Eigenvectors required to have negative eigenvalues: D2 D1 D15 D4 D13 1 -0.39352 -0.34421 -0.32128 -0.25992 -0.25827 A4 A7 D3 D16 R4 1 -0.25287 -0.23791 -0.21060 -0.20885 -0.18625 RFO step: Lambda0=4.952115792D-07 Lambda=-3.63707485D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01397569 RMS(Int)= 0.00021969 Iteration 2 RMS(Cart)= 0.00022796 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69234 -0.00007 0.00000 0.00017 0.00017 2.69251 R2 2.79702 -0.00006 0.00000 -0.00033 -0.00033 2.79669 R3 2.07164 0.00001 0.00000 0.00020 0.00020 2.07184 R4 2.61903 0.00005 0.00000 -0.00070 -0.00070 2.61833 R5 2.03297 -0.00001 0.00000 0.00000 0.00000 2.03297 R6 2.69384 -0.00016 0.00000 0.00016 0.00016 2.69400 R7 2.03975 0.00000 0.00000 0.00004 0.00004 2.03979 R8 2.06295 -0.00003 0.00000 -0.00010 -0.00010 2.06285 R9 2.81431 0.00000 0.00000 0.00005 0.00005 2.81436 R10 2.29535 -0.00005 0.00000 -0.00005 -0.00005 2.29530 R11 2.59179 -0.00003 0.00000 0.00022 0.00022 2.59202 R12 2.75211 -0.00005 0.00000 -0.00004 -0.00004 2.75207 R13 2.06947 -0.00003 0.00000 0.00014 0.00014 2.06962 R14 2.07013 -0.00002 0.00000 -0.00019 -0.00019 2.06994 R15 2.07008 0.00002 0.00000 -0.00025 -0.00025 2.06983 R16 2.60623 -0.00002 0.00000 -0.00007 -0.00007 2.60616 R17 2.28696 0.00002 0.00000 0.00006 0.00006 2.28702 R18 2.73198 -0.00004 0.00000 -0.00009 -0.00009 2.73189 R19 2.06207 0.00000 0.00000 -0.00004 -0.00004 2.06202 R20 2.07773 0.00001 0.00000 0.00004 0.00004 2.07777 R21 2.07773 0.00000 0.00000 -0.00002 -0.00002 2.07771 A1 2.18298 0.00019 0.00000 0.00120 0.00120 2.18419 A2 2.08673 -0.00008 0.00000 -0.00066 -0.00066 2.08606 A3 1.95660 -0.00007 0.00000 -0.00016 -0.00016 1.95645 A4 1.80957 -0.00005 0.00000 0.00018 0.00018 1.80975 A5 2.20004 -0.00001 0.00000 -0.00053 -0.00053 2.19950 A6 2.26776 0.00005 0.00000 0.00044 0.00044 2.26819 A7 1.80668 -0.00010 0.00000 0.00012 0.00012 1.80680 A8 2.27393 0.00005 0.00000 0.00024 0.00024 2.27417 A9 2.19688 0.00003 0.00000 -0.00029 -0.00029 2.19659 A10 2.12218 0.00002 0.00000 0.00017 0.00017 2.12235 A11 2.06166 -0.00002 0.00000 -0.00073 -0.00073 2.06092 A12 2.01709 0.00003 0.00000 0.00044 0.00044 2.01753 A13 2.20679 0.00000 0.00000 0.00040 0.00040 2.20719 A14 1.94094 0.00002 0.00000 0.00015 0.00015 1.94110 A15 2.13401 -0.00002 0.00000 -0.00059 -0.00059 2.13342 A16 2.03599 -0.00016 0.00000 -0.00151 -0.00151 2.03448 A17 1.79136 -0.00015 0.00000 -0.00250 -0.00250 1.78886 A18 1.88403 0.00005 0.00000 0.00346 0.00346 1.88749 A19 1.93340 0.00005 0.00000 -0.00139 -0.00139 1.93201 A20 1.95296 0.00001 0.00000 -0.00027 -0.00027 1.95268 A21 1.95667 0.00004 0.00000 0.00098 0.00098 1.95765 A22 1.93902 -0.00001 0.00000 -0.00033 -0.00033 1.93870 A23 2.09609 -0.00003 0.00000 0.00039 0.00039 2.09648 A24 2.19054 0.00003 0.00000 -0.00016 -0.00016 2.19037 A25 1.99626 0.00000 0.00000 -0.00023 -0.00023 1.99602 A26 2.11525 -0.00007 0.00000 0.00026 0.00026 2.11551 A27 1.92975 0.00002 0.00000 0.00050 0.00050 1.93025 A28 1.92485 -0.00008 0.00000 -0.00063 -0.00063 1.92422 A29 1.77750 0.00001 0.00000 0.00003 0.00003 1.77753 A30 1.96805 0.00002 0.00000 -0.00005 -0.00005 1.96800 A31 1.93337 0.00001 0.00000 0.00002 0.00002 1.93339 A32 1.92133 0.00002 0.00000 0.00013 0.00013 1.92146 D1 -1.15752 0.00009 0.00000 -0.00010 -0.00010 -1.15762 D2 2.09056 0.00018 0.00000 -0.00087 -0.00087 2.08968 D3 2.36886 -0.00001 0.00000 -0.00129 -0.00129 2.36757 D4 -0.66624 0.00008 0.00000 -0.00207 -0.00207 -0.66831 D5 2.86680 -0.00006 0.00000 -0.00133 -0.00133 2.86547 D6 -0.33175 -0.00006 0.00000 -0.00213 -0.00213 -0.33388 D7 -0.63494 0.00004 0.00000 -0.00034 -0.00034 -0.63528 D8 2.44969 0.00004 0.00000 -0.00114 -0.00114 2.44855 D9 -0.35057 0.00018 0.00000 0.00100 0.00100 -0.34957 D10 2.67945 0.00007 0.00000 0.00173 0.00173 2.68118 D11 2.67872 0.00008 0.00000 0.00174 0.00174 2.68046 D12 -0.57444 -0.00003 0.00000 0.00246 0.00246 -0.57198 D13 -1.05294 0.00003 0.00000 -0.00213 -0.00213 -1.05507 D14 2.53210 -0.00006 0.00000 -0.00191 -0.00191 2.53019 D15 2.19365 0.00013 0.00000 -0.00285 -0.00285 2.19080 D16 -0.50449 0.00004 0.00000 -0.00263 -0.00263 -0.50712 D17 -2.98906 0.00018 0.00000 0.00036 0.00036 -2.98870 D18 0.18042 0.00010 0.00000 0.00061 0.00061 0.18103 D19 0.56968 0.00009 0.00000 0.00061 0.00061 0.57030 D20 -2.54402 0.00002 0.00000 0.00086 0.00086 -2.54316 D21 3.09590 -0.00004 0.00000 -0.00169 -0.00169 3.09421 D22 -0.09989 -0.00004 0.00000 -0.00241 -0.00241 -0.10230 D23 2.79950 0.00002 0.00000 0.03752 0.03752 2.83703 D24 -1.41865 -0.00002 0.00000 0.03747 0.03747 -1.38118 D25 0.70788 0.00003 0.00000 0.03845 0.03845 0.74633 D26 0.08166 0.00009 0.00000 0.00270 0.00270 0.08436 D27 -3.08486 0.00016 0.00000 0.00248 0.00248 -3.08238 D28 -1.10894 0.00002 0.00000 0.00424 0.00424 -1.10470 D29 1.07964 0.00001 0.00000 0.00409 0.00409 1.08373 D30 3.11897 0.00000 0.00000 0.00398 0.00398 3.12295 Item Value Threshold Converged? Maximum Force 0.000185 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.062815 0.001800 NO RMS Displacement 0.013980 0.001200 NO Predicted change in Energy=-1.579022D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.234636 1.320230 0.022323 2 6 0 -2.301820 2.573112 -0.652853 3 6 0 -1.161663 2.582961 -1.440081 4 6 0 -0.320655 1.612596 -0.820852 5 6 0 -2.343426 -0.004798 -0.627831 6 1 0 -2.454204 1.272350 1.095415 7 1 0 -3.027513 3.347840 -0.478163 8 1 0 -0.957614 3.097234 -2.366908 9 8 0 -2.029667 -1.073996 -0.144428 10 8 0 -2.927474 0.095692 -1.864833 11 6 0 -3.036774 -1.135206 -2.635452 12 1 0 -3.789055 -0.877304 -3.388454 13 1 0 -2.060855 -1.342356 -3.087664 14 1 0 -3.358945 -1.964540 -1.996619 15 1 0 0.012926 1.721000 0.212876 16 6 0 0.553290 0.782102 -1.695212 17 8 0 1.246422 -0.286425 -1.166258 18 8 0 0.750146 0.970449 -2.874385 19 6 0 1.065752 -0.688962 0.210418 20 1 0 1.386512 0.104318 0.887534 21 1 0 0.025351 -1.000216 0.382487 22 1 0 1.736433 -1.557280 0.281533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424813 0.000000 3 C 2.210065 1.385562 0.000000 4 C 2.111811 2.208128 1.425604 0.000000 5 C 1.479943 2.578367 2.958515 2.597080 0.000000 6 H 1.096371 2.184410 3.133226 2.887885 2.147779 7 H 2.233908 1.075802 2.234216 3.233510 3.424990 8 H 3.239900 2.240441 1.079408 2.236103 3.816735 9 O 2.408762 3.692420 3.975611 3.255158 1.214623 10 O 2.353907 2.828065 3.079775 3.191615 1.371636 11 C 3.706259 4.268780 4.332403 4.268547 2.406054 12 H 4.344970 4.647661 4.761594 4.982166 3.236070 13 H 4.097753 4.617062 4.350999 4.110776 2.814194 14 H 4.016206 4.849073 5.081097 4.838341 2.597200 15 H 2.290952 2.614121 2.203384 1.091614 3.039335 16 C 3.318439 3.527872 2.499850 1.489297 3.185824 17 O 4.013954 4.585908 3.755959 2.486225 3.640909 18 O 4.173989 4.101003 2.883130 2.403323 3.945668 19 C 3.868436 4.767275 4.288474 2.877988 3.576764 20 H 3.916599 4.698034 4.249077 2.847438 4.027489 21 H 3.259100 4.388203 4.191648 2.897333 2.760924 22 H 4.910870 5.851556 5.338962 3.936366 4.458968 6 7 8 9 10 6 H 0.000000 7 H 2.666925 0.000000 8 H 4.190187 2.813298 0.000000 9 O 2.687524 4.545295 4.846429 0.000000 10 O 3.220494 3.536853 3.625146 2.265838 0.000000 11 C 4.478290 4.975106 4.723195 2.687603 1.456333 12 H 5.148584 5.186673 4.985736 3.695651 2.002613 13 H 4.948693 5.453610 4.631046 2.955609 2.077096 14 H 4.566912 5.535064 5.614718 2.447583 2.109049 15 H 2.658362 3.516875 3.080788 3.480209 3.950247 16 C 4.131944 4.570161 2.844968 3.538601 3.551851 17 O 4.608641 5.652245 4.212895 3.520960 4.249168 18 O 5.110608 5.066022 2.774381 4.399975 3.912708 19 C 4.125537 5.790055 5.007186 3.139393 4.568173 20 H 4.019778 5.645280 5.004385 3.758144 5.117233 21 H 3.438171 5.382034 5.031351 2.122777 3.869191 22 H 5.121587 6.879864 5.994717 3.820800 5.393629 11 12 13 14 15 11 C 0.000000 12 H 1.095195 0.000000 13 H 1.095366 1.814779 0.000000 14 H 1.095306 1.817768 1.806247 0.000000 15 H 5.056832 5.846008 4.957648 5.462104 0.000000 16 C 4.177161 4.947388 3.644996 4.789621 2.194156 17 O 4.607030 5.535640 3.967981 4.971416 2.730069 18 O 4.339543 4.927758 3.646406 5.125355 3.261595 19 C 5.012867 6.046197 4.591290 5.106472 2.629899 20 H 5.789068 6.784846 5.457050 5.926034 2.226109 21 H 4.301486 5.365146 4.063405 4.247767 2.726525 22 H 5.609853 6.667997 5.081051 5.596313 3.704364 16 17 18 19 20 16 C 0.000000 17 O 1.379121 0.000000 18 O 1.210238 2.178009 0.000000 19 C 2.461316 1.445654 3.516997 0.000000 20 H 2.797182 2.095319 3.912439 1.091176 0.000000 21 H 2.787868 2.097408 3.875057 1.099510 1.824234 22 H 3.283300 1.987783 4.161970 1.099475 1.802939 21 22 21 H 0.000000 22 H 1.802308 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 1.070324 0.888998 -1.235730 2 6 0 1.163563 2.132506 -0.546467 3 6 0 0.087299 2.105518 0.325720 4 6 0 -0.778791 1.126788 -0.243774 5 6 0 1.255805 -0.443205 -0.618426 6 1 0 1.207727 0.862406 -2.323132 7 1 0 1.857703 2.925383 -0.762956 8 1 0 -0.055404 2.600925 1.274050 9 8 0 0.927752 -1.511392 -1.094522 10 8 0 1.930993 -0.349120 0.571807 11 6 0 2.124315 -1.589068 1.310767 12 1 0 2.926798 -1.326531 2.008296 13 1 0 1.190463 -1.824264 1.832716 14 1 0 2.413334 -2.401295 0.635155 15 1 0 -1.192955 1.243824 -1.246964 16 6 0 -1.565814 0.264185 0.680626 17 8 0 -2.275553 -0.810855 0.188149 18 8 0 -1.675298 0.430055 1.874433 19 6 0 -2.193002 -1.188152 -1.204958 20 1 0 -2.580985 -0.391689 -1.841968 21 1 0 -1.162753 -1.474090 -1.461371 22 1 0 -2.849276 -2.069610 -1.239317 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1317908 0.8224793 0.7130764 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.5178086413 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_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000135 0.000765 0.000102 Ang= 0.09 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) = -0.142863752888 A.U. after 12 cycles NFock= 11 Conv=0.62D-08 -V/T= 0.9964 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 0.000156564 0.000042217 0.000075702 2 6 -0.000265007 -0.000096215 -0.000070712 3 6 0.000158634 0.000126809 -0.000042926 4 6 -0.000046152 -0.000074779 0.000046235 5 6 -0.000042786 0.000021819 -0.000016250 6 1 -0.000006341 -0.000016627 -0.000011144 7 1 0.000068181 0.000052843 0.000086365 8 1 -0.000042853 -0.000058390 -0.000044700 9 8 -0.000006198 -0.000001987 -0.000002132 10 8 0.000055400 -0.000013741 0.000004740 11 6 -0.000033211 0.000009337 -0.000016778 12 1 -0.000006536 -0.000021060 -0.000009851 13 1 0.000010085 0.000004822 0.000001424 14 1 0.000002814 0.000015472 0.000001308 15 1 -0.000051944 -0.000007651 -0.000005549 16 6 0.000046904 0.000020721 -0.000008197 17 8 0.000001317 -0.000006490 -0.000000314 18 8 0.000000566 0.000001025 0.000001779 19 6 0.000008747 -0.000001263 0.000005873 20 1 -0.000001885 0.000001015 -0.000000979 21 1 -0.000007652 0.000000057 0.000005603 22 1 0.000001350 0.000002068 0.000000505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000265007 RMS 0.000055884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000173406 RMS 0.000040140 Search for a saddle point. Step number 21 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 6 7 8 15 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.11312 0.00019 0.00232 0.00416 0.00653 Eigenvalues --- 0.01476 0.01914 0.02458 0.02821 0.04269 Eigenvalues --- 0.05238 0.05385 0.05506 0.06001 0.06022 Eigenvalues --- 0.06036 0.06098 0.06346 0.08893 0.09180 Eigenvalues --- 0.10296 0.11053 0.11310 0.11351 0.11680 Eigenvalues --- 0.13923 0.14126 0.14322 0.14548 0.14878 Eigenvalues --- 0.15123 0.15406 0.16289 0.17763 0.18915 Eigenvalues --- 0.21721 0.24226 0.25356 0.25790 0.25871 Eigenvalues --- 0.26147 0.26230 0.26691 0.27145 0.27282 Eigenvalues --- 0.27686 0.28510 0.30910 0.35663 0.36358 Eigenvalues --- 0.37324 0.39601 0.40761 0.50868 0.51261 Eigenvalues --- 0.65281 0.71141 0.89817 0.92053 1.26579 Eigenvectors required to have negative eigenvalues: D2 D1 D15 A4 D4 1 -0.38670 -0.33944 -0.31917 -0.26259 -0.25803 D13 A7 D3 D16 R4 1 -0.25771 -0.24766 -0.21077 -0.20596 -0.19316 RFO step: Lambda0=2.715831293D-08 Lambda=-1.13525936D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00261830 RMS(Int)= 0.00000396 Iteration 2 RMS(Cart)= 0.00000475 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 2.69251 -0.00002 0.00000 -0.00002 -0.00002 2.69249 R2 2.79669 0.00000 0.00000 0.00013 0.00013 2.79682 R3 2.07184 -0.00001 0.00000 -0.00012 -0.00012 2.07172 R4 2.61833 0.00008 0.00000 0.00048 0.00048 2.61881 R5 2.03297 0.00001 0.00000 -0.00005 -0.00005 2.03292 R6 2.69400 0.00004 0.00000 0.00001 0.00001 2.69401 R7 2.03979 0.00000 0.00000 -0.00007 -0.00007 2.03971 R8 2.06285 -0.00002 0.00000 -0.00001 -0.00001 2.06284 R9 2.81436 0.00002 0.00000 0.00006 0.00006 2.81442 R10 2.29530 0.00000 0.00000 0.00000 0.00000 2.29530 R11 2.59202 0.00000 0.00000 -0.00002 -0.00002 2.59200 R12 2.75207 0.00001 0.00000 0.00001 0.00001 2.75208 R13 2.06962 0.00001 0.00000 -0.00003 -0.00003 2.06959 R14 2.06994 0.00001 0.00000 0.00004 0.00004 2.06998 R15 2.06983 -0.00001 0.00000 0.00001 0.00001 2.06984 R16 2.60616 0.00001 0.00000 0.00002 0.00002 2.60618 R17 2.28702 0.00000 0.00000 -0.00002 -0.00002 2.28700 R18 2.73189 0.00001 0.00000 0.00000 0.00000 2.73189 R19 2.06202 0.00000 0.00000 0.00002 0.00002 2.06205 R20 2.07777 0.00001 0.00000 -0.00005 -0.00005 2.07772 R21 2.07771 0.00000 0.00000 0.00003 0.00003 2.07773 A1 2.18419 -0.00010 0.00000 -0.00077 -0.00077 2.18341 A2 2.08606 0.00006 0.00000 0.00043 0.00043 2.08649 A3 1.95645 0.00003 0.00000 0.00005 0.00005 1.95650 A4 1.80975 -0.00015 0.00000 -0.00039 -0.00039 1.80936 A5 2.19950 0.00008 0.00000 0.00053 0.00053 2.20003 A6 2.26819 0.00006 0.00000 -0.00024 -0.00024 2.26796 A7 1.80680 -0.00017 0.00000 -0.00032 -0.00032 1.80648 A8 2.27417 0.00008 0.00000 -0.00001 -0.00001 2.27416 A9 2.19659 0.00009 0.00000 0.00034 0.00034 2.19693 A10 2.12235 -0.00005 0.00000 0.00000 0.00000 2.12235 A11 2.06092 0.00005 0.00000 0.00018 0.00018 2.06110 A12 2.01753 -0.00001 0.00000 -0.00020 -0.00020 2.01733 A13 2.20719 0.00001 0.00000 -0.00010 -0.00010 2.20709 A14 1.94110 0.00000 0.00000 0.00011 0.00011 1.94120 A15 2.13342 0.00000 0.00000 0.00002 0.00002 2.13344 A16 2.03448 0.00003 0.00000 0.00019 0.00019 2.03467 A17 1.78886 0.00004 0.00000 0.00042 0.00042 1.78927 A18 1.88749 -0.00002 0.00000 -0.00048 -0.00048 1.88701 A19 1.93201 -0.00002 0.00000 0.00011 0.00011 1.93212 A20 1.95268 0.00000 0.00000 0.00005 0.00005 1.95273 A21 1.95765 -0.00001 0.00000 -0.00012 -0.00012 1.95752 A22 1.93870 0.00000 0.00000 0.00005 0.00005 1.93874 A23 2.09648 -0.00002 0.00000 0.00000 0.00000 2.09648 A24 2.19037 0.00001 0.00000 -0.00003 -0.00003 2.19034 A25 1.99602 0.00001 0.00000 0.00003 0.00003 1.99605 A26 2.11551 -0.00001 0.00000 -0.00002 -0.00002 2.11549 A27 1.93025 0.00000 0.00000 -0.00041 -0.00041 1.92984 A28 1.92422 0.00001 0.00000 0.00049 0.00049 1.92471 A29 1.77753 0.00000 0.00000 -0.00004 -0.00004 1.77749 A30 1.96800 0.00000 0.00000 0.00012 0.00012 1.96812 A31 1.93339 0.00000 0.00000 -0.00001 -0.00001 1.93337 A32 1.92146 0.00000 0.00000 -0.00015 -0.00015 1.92130 D1 -1.15762 -0.00004 0.00000 -0.00118 -0.00118 -1.15880 D2 2.08968 0.00003 0.00000 -0.00025 -0.00025 2.08943 D3 2.36757 -0.00001 0.00000 -0.00024 -0.00024 2.36733 D4 -0.66831 0.00006 0.00000 0.00069 0.00069 -0.66762 D5 2.86547 0.00002 0.00000 0.00232 0.00232 2.86779 D6 -0.33388 0.00004 0.00000 0.00277 0.00277 -0.33111 D7 -0.63528 0.00000 0.00000 0.00153 0.00153 -0.63375 D8 2.44855 0.00002 0.00000 0.00198 0.00198 2.45053 D9 -0.34957 0.00002 0.00000 -0.00044 -0.00044 -0.35000 D10 2.68118 0.00001 0.00000 -0.00034 -0.00034 2.68083 D11 2.68046 -0.00006 0.00000 -0.00136 -0.00136 2.67911 D12 -0.57198 -0.00006 0.00000 -0.00126 -0.00126 -0.57324 D13 -1.05507 0.00004 0.00000 0.00153 0.00153 -1.05355 D14 2.53019 0.00004 0.00000 0.00162 0.00162 2.53181 D15 2.19080 0.00005 0.00000 0.00146 0.00146 2.19227 D16 -0.50712 0.00005 0.00000 0.00156 0.00156 -0.50556 D17 -2.98870 -0.00001 0.00000 0.00137 0.00137 -2.98732 D18 0.18103 -0.00001 0.00000 0.00144 0.00144 0.18247 D19 0.57030 0.00000 0.00000 0.00142 0.00142 0.57171 D20 -2.54316 0.00000 0.00000 0.00148 0.00148 -2.54168 D21 3.09421 0.00000 0.00000 0.00073 0.00073 3.09494 D22 -0.10230 0.00002 0.00000 0.00115 0.00115 -0.10115 D23 2.83703 -0.00001 0.00000 -0.00508 -0.00508 2.83195 D24 -1.38118 0.00001 0.00000 -0.00503 -0.00503 -1.38621 D25 0.74633 -0.00001 0.00000 -0.00522 -0.00522 0.74111 D26 0.08436 -0.00001 0.00000 -0.00156 -0.00156 0.08280 D27 -3.08238 -0.00001 0.00000 -0.00162 -0.00162 -3.08399 D28 -1.10470 0.00000 0.00000 -0.00405 -0.00405 -1.10875 D29 1.08373 0.00000 0.00000 -0.00384 -0.00384 1.07989 D30 3.12295 0.00000 0.00000 -0.00383 -0.00383 3.11912 Item Value Threshold Converged? Maximum Force 0.000173 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.009036 0.001800 NO RMS Displacement 0.002618 0.001200 NO Predicted change in Energy=-5.540474D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.233757 1.319426 0.022409 2 6 0 -2.302221 2.572053 -0.653092 3 6 0 -1.162295 2.581896 -1.441098 4 6 0 -0.320696 1.612481 -0.821177 5 6 0 -2.343724 -0.005396 -0.628124 6 1 0 -2.452207 1.271313 1.095655 7 1 0 -3.027530 3.347004 -0.477958 8 1 0 -0.959052 3.095537 -2.368409 9 8 0 -2.031205 -1.074976 -0.144765 10 8 0 -2.926721 0.095927 -1.865542 11 6 0 -3.037894 -1.134783 -2.636200 12 1 0 -3.793055 -0.877602 -3.386542 13 1 0 -2.063239 -1.340632 -3.091771 14 1 0 -3.356980 -1.964692 -1.996556 15 1 0 0.012024 1.721330 0.212775 16 6 0 0.554960 0.782781 -1.694629 17 8 0 1.247521 -0.285897 -1.165201 18 8 0 0.753753 0.972007 -2.873327 19 6 0 1.066079 -0.688167 0.211453 20 1 0 1.390706 0.103793 0.888291 21 1 0 0.024694 -0.995435 0.384558 22 1 0 1.733371 -1.559167 0.281844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424803 0.000000 3 C 2.209913 1.385815 0.000000 4 C 2.111236 2.208047 1.425607 0.000000 5 C 1.480013 2.577903 2.958172 2.597583 0.000000 6 H 1.096308 2.184613 3.133148 2.886863 2.147828 7 H 2.234170 1.075776 2.234308 3.233159 3.424722 8 H 3.239668 2.240636 1.079370 2.236264 3.815978 9 O 2.408762 3.692244 3.975953 3.256655 1.214622 10 O 2.354041 2.826877 3.077888 3.190925 1.371625 11 C 3.706478 4.267852 4.331264 4.269067 2.406191 12 H 4.345031 4.646983 4.761699 4.983863 3.235765 13 H 4.099159 4.616641 4.350017 4.112533 2.816218 14 H 4.015381 4.847625 5.079039 4.837014 2.595792 15 H 2.289388 2.613271 2.203383 1.091608 3.039448 16 C 3.318607 3.528425 2.500012 1.489328 3.187636 17 O 4.013324 4.585935 3.756004 2.486261 3.642001 18 O 4.175068 4.102263 2.883445 2.403324 3.948495 19 C 3.867180 4.766751 4.288344 2.877925 3.577404 20 H 3.919725 4.701689 4.252630 2.850845 4.032047 21 H 3.254279 4.383859 4.187990 2.893841 2.759548 22 H 4.908330 5.850392 5.338709 3.936394 4.457011 6 7 8 9 10 6 H 0.000000 7 H 2.667536 0.000000 8 H 4.190112 2.813475 0.000000 9 O 2.687183 4.545062 4.846368 0.000000 10 O 3.221084 3.536248 3.622465 2.265842 0.000000 11 C 4.478735 4.974387 4.721112 2.687796 1.456338 12 H 5.148378 5.185864 4.985379 3.694887 2.002931 13 H 4.950564 5.453055 4.628399 2.959129 2.076762 14 H 4.566411 5.534328 5.611974 2.445078 2.109132 15 H 2.656017 3.515511 3.081224 3.481659 3.949375 16 C 4.131271 4.570533 2.845181 3.541411 3.552898 17 O 4.606989 5.652108 4.213166 3.523348 4.249772 18 O 5.110829 5.067198 2.774530 4.403542 3.915231 19 C 4.123070 5.789260 5.007321 3.141605 4.568497 20 H 4.021701 5.648528 5.007793 3.763799 5.120922 21 H 3.432032 5.377433 5.028184 2.124437 3.868446 22 H 5.117906 6.878517 5.994935 3.819486 5.391388 11 12 13 14 15 11 C 0.000000 12 H 1.095181 0.000000 13 H 1.095387 1.814814 0.000000 14 H 1.095312 1.817687 1.806298 0.000000 15 H 5.057276 5.847064 4.960076 5.460595 0.000000 16 C 4.179977 4.952239 3.649089 4.789890 2.194048 17 O 4.609688 5.540024 3.973067 4.971009 2.730244 18 O 4.344121 4.935373 3.651227 5.127481 3.261238 19 C 5.015096 6.049185 4.596698 5.105710 2.629964 20 H 5.793843 6.790340 5.464156 5.928027 2.230137 21 H 4.303934 5.367521 4.069826 4.247927 2.722220 22 H 5.608926 6.668056 5.083628 5.591711 3.705330 16 17 18 19 20 16 C 0.000000 17 O 1.379132 0.000000 18 O 1.210228 2.178032 0.000000 19 C 2.461317 1.445656 3.517043 0.000000 20 H 2.798388 2.095040 3.912707 1.091189 0.000000 21 H 2.786800 2.097737 3.875070 1.099482 1.824291 22 H 3.283263 1.987764 4.161922 1.099488 1.802952 21 22 21 H 0.000000 22 H 1.802199 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 1.068570 0.887914 -1.236995 2 6 0 1.161903 2.132085 -0.548961 3 6 0 0.086135 2.104920 0.324233 4 6 0 -0.779667 1.125540 -0.244588 5 6 0 1.256822 -0.443148 -0.617903 6 1 0 1.204661 0.859962 -2.324464 7 1 0 1.854714 2.925686 -0.766914 8 1 0 -0.056061 2.600643 1.272430 9 8 0 0.931082 -1.512592 -1.092760 10 8 0 1.931114 -0.346154 0.572592 11 6 0 2.127798 -1.584811 1.312838 12 1 0 2.932817 -1.321217 2.007018 13 1 0 1.195799 -1.819138 1.838520 14 1 0 2.414438 -2.398134 0.637522 15 1 0 -1.193331 1.241439 -1.248110 16 6 0 -1.567360 0.263915 0.680204 17 8 0 -2.275493 -0.812593 0.188591 18 8 0 -1.678769 0.431884 1.873530 19 6 0 -2.192047 -1.191120 -1.204131 20 1 0 -2.584830 -0.397224 -1.841427 21 1 0 -1.160725 -1.472211 -1.461469 22 1 0 -2.843878 -2.075945 -1.236922 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1320772 0.8218611 0.7127525 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.4890615477 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_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000624 0.000070 -0.000502 Ang= 0.09 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) = -0.142864302456 A.U. after 10 cycles NFock= 9 Conv=0.64D-08 -V/T= 0.9964 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 0.000080941 -0.000017811 -0.000003249 2 6 -0.000052515 -0.000020554 -0.000173070 3 6 0.000003632 0.000115131 0.000111916 4 6 -0.000060468 -0.000071974 0.000021089 5 6 0.000024296 -0.000000410 -0.000004435 6 1 -0.000017438 -0.000005487 0.000003461 7 1 0.000046839 0.000024577 0.000077935 8 1 -0.000028900 -0.000056494 -0.000038588 9 8 -0.000000482 0.000005012 0.000003919 10 8 0.000001473 0.000001624 0.000000879 11 6 0.000004312 0.000002581 -0.000002418 12 1 -0.000000706 -0.000001024 0.000000040 13 1 -0.000001049 -0.000000466 0.000000824 14 1 0.000000718 -0.000000362 -0.000000115 15 1 0.000011164 0.000023136 -0.000001559 16 6 0.000021291 0.000017946 0.000001093 17 8 -0.000010927 -0.000003516 0.000001449 18 8 -0.000008429 -0.000007199 0.000001725 19 6 -0.000008658 -0.000005458 0.000000670 20 1 -0.000007325 0.000002531 0.000000944 21 1 -0.000002273 -0.000004313 -0.000005352 22 1 0.000004503 0.000002529 0.000002840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000173070 RMS 0.000037430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000176932 RMS 0.000039001 Search for a saddle point. Step number 22 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 6 7 8 15 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.11435 -0.00045 0.00235 0.00452 0.00634 Eigenvalues --- 0.01477 0.01914 0.02519 0.02832 0.04273 Eigenvalues --- 0.05240 0.05416 0.05544 0.06003 0.06024 Eigenvalues --- 0.06036 0.06101 0.06376 0.08903 0.09182 Eigenvalues --- 0.10290 0.11053 0.11310 0.11349 0.11658 Eigenvalues --- 0.13921 0.14127 0.14321 0.14549 0.14879 Eigenvalues --- 0.15122 0.15404 0.16292 0.17761 0.18914 Eigenvalues --- 0.21721 0.24227 0.25356 0.25791 0.25872 Eigenvalues --- 0.26148 0.26231 0.26692 0.27147 0.27281 Eigenvalues --- 0.27686 0.28492 0.30915 0.35696 0.36358 Eigenvalues --- 0.37329 0.39597 0.40762 0.50851 0.51254 Eigenvalues --- 0.65277 0.71144 0.89817 0.92053 1.26629 Eigenvectors required to have negative eigenvalues: D2 D1 D15 A4 D4 1 -0.38641 -0.34330 -0.31225 -0.26557 -0.25522 D13 A7 D3 D16 R4 1 -0.25147 -0.24985 -0.21212 -0.19860 -0.19324 RFO step: Lambda0=8.821753257D-08 Lambda=-4.49101162D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07741110 RMS(Int)= 0.04516790 Iteration 2 RMS(Cart)= 0.07463597 RMS(Int)= 0.00974385 Iteration 3 RMS(Cart)= 0.01531304 RMS(Int)= 0.00026630 Iteration 4 RMS(Cart)= 0.00033310 RMS(Int)= 0.00004376 Iteration 5 RMS(Cart)= 0.00000016 RMS(Int)= 0.00004376 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69249 0.00002 0.00000 -0.00077 -0.00077 2.69172 R2 2.79682 -0.00001 0.00000 -0.00107 -0.00107 2.79575 R3 2.07172 0.00001 0.00000 0.00165 0.00165 2.07337 R4 2.61881 -0.00013 0.00000 -0.00396 -0.00396 2.61486 R5 2.03292 0.00000 0.00000 0.00064 0.00064 2.03356 R6 2.69401 0.00001 0.00000 -0.00066 -0.00066 2.69335 R7 2.03971 0.00000 0.00000 0.00110 0.00110 2.04081 R8 2.06284 0.00000 0.00000 0.00050 0.00050 2.06334 R9 2.81442 -0.00001 0.00000 0.00034 0.00034 2.81476 R10 2.29530 0.00000 0.00000 0.00075 0.00075 2.29606 R11 2.59200 0.00000 0.00000 -0.00175 -0.00175 2.59025 R12 2.75208 0.00000 0.00000 0.00039 0.00039 2.75247 R13 2.06959 0.00000 0.00000 -0.00137 -0.00137 2.06823 R14 2.06998 0.00000 0.00000 0.00058 0.00058 2.07056 R15 2.06984 0.00000 0.00000 0.00362 0.00362 2.07346 R16 2.60618 -0.00001 0.00000 -0.00020 -0.00020 2.60598 R17 2.28700 0.00000 0.00000 0.00009 0.00009 2.28709 R18 2.73189 0.00000 0.00000 -0.00015 -0.00015 2.73174 R19 2.06205 0.00000 0.00000 0.00004 0.00004 2.06209 R20 2.07772 0.00000 0.00000 -0.00098 -0.00098 2.07674 R21 2.07773 0.00000 0.00000 0.00006 0.00006 2.07779 A1 2.18341 0.00000 0.00000 0.00808 0.00806 2.19148 A2 2.08649 0.00000 0.00000 -0.00308 -0.00310 2.08339 A3 1.95650 0.00000 0.00000 -0.00192 -0.00194 1.95456 A4 1.80936 -0.00018 0.00000 0.00326 0.00324 1.81259 A5 2.20003 0.00007 0.00000 -0.00721 -0.00722 2.19281 A6 2.26796 0.00010 0.00000 0.00282 0.00280 2.27076 A7 1.80648 -0.00016 0.00000 0.00287 0.00283 1.80930 A8 2.27416 0.00008 0.00000 -0.00040 -0.00044 2.27372 A9 2.19693 0.00008 0.00000 -0.00414 -0.00418 2.19276 A10 2.12235 -0.00002 0.00000 -0.00177 -0.00178 2.12056 A11 2.06110 0.00004 0.00000 -0.00164 -0.00166 2.05944 A12 2.01733 -0.00001 0.00000 -0.00081 -0.00083 2.01650 A13 2.20709 -0.00001 0.00000 -0.00355 -0.00355 2.20354 A14 1.94120 0.00000 0.00000 -0.00072 -0.00072 1.94049 A15 2.13344 0.00001 0.00000 0.00417 0.00417 2.13761 A16 2.03467 0.00000 0.00000 0.01009 0.01009 2.04476 A17 1.78927 0.00000 0.00000 0.01665 0.01659 1.80586 A18 1.88701 0.00000 0.00000 -0.03493 -0.03486 1.85215 A19 1.93212 0.00000 0.00000 0.02049 0.02045 1.95257 A20 1.95273 0.00000 0.00000 0.00179 0.00185 1.95458 A21 1.95752 0.00000 0.00000 -0.00678 -0.00696 1.95056 A22 1.93874 0.00000 0.00000 0.00289 0.00298 1.94172 A23 2.09648 -0.00003 0.00000 -0.00035 -0.00035 2.09613 A24 2.19034 0.00002 0.00000 0.00016 0.00016 2.19050 A25 1.99605 0.00002 0.00000 0.00018 0.00018 1.99624 A26 2.11549 -0.00002 0.00000 0.00019 0.00019 2.11568 A27 1.92984 0.00000 0.00000 0.00014 0.00014 1.92997 A28 1.92471 -0.00001 0.00000 -0.00006 -0.00006 1.92465 A29 1.77749 0.00000 0.00000 0.00049 0.00049 1.77798 A30 1.96812 0.00000 0.00000 -0.00064 -0.00064 1.96748 A31 1.93337 0.00000 0.00000 0.00028 0.00028 1.93365 A32 1.92130 0.00000 0.00000 -0.00008 -0.00008 1.92122 D1 -1.15880 0.00001 0.00000 0.01848 0.01849 -1.14031 D2 2.08943 0.00006 0.00000 0.02844 0.02842 2.11785 D3 2.36733 0.00000 0.00000 0.00899 0.00901 2.37634 D4 -0.66762 0.00005 0.00000 0.01896 0.01894 -0.64868 D5 2.86779 0.00000 0.00000 0.00505 0.00504 2.87283 D6 -0.33111 0.00000 0.00000 0.00327 0.00326 -0.32785 D7 -0.63375 0.00001 0.00000 0.01351 0.01351 -0.62024 D8 2.45053 0.00001 0.00000 0.01172 0.01173 2.46226 D9 -0.35000 0.00006 0.00000 -0.00059 -0.00057 -0.35057 D10 2.68083 -0.00001 0.00000 -0.01719 -0.01718 2.66365 D11 2.67911 0.00001 0.00000 -0.01197 -0.01198 2.66712 D12 -0.57324 -0.00006 0.00000 -0.02857 -0.02860 -0.60184 D13 -1.05355 -0.00003 0.00000 -0.01547 -0.01545 -1.06900 D14 2.53181 -0.00004 0.00000 -0.00452 -0.00451 2.52730 D15 2.19227 0.00003 0.00000 -0.00014 -0.00015 2.19212 D16 -0.50556 0.00002 0.00000 0.01082 0.01080 -0.49476 D17 -2.98732 0.00002 0.00000 -0.00010 -0.00010 -2.98743 D18 0.18247 0.00001 0.00000 0.00019 0.00019 0.18265 D19 0.57171 0.00002 0.00000 0.01042 0.01042 0.58214 D20 -2.54168 0.00001 0.00000 0.01071 0.01071 -2.53097 D21 3.09494 -0.00001 0.00000 -0.00884 -0.00883 3.08610 D22 -0.10115 0.00000 0.00000 -0.01082 -0.01082 -0.11197 D23 2.83195 0.00000 0.00000 -0.42459 -0.42438 2.40757 D24 -1.38621 0.00000 0.00000 -0.42934 -0.42933 -1.81554 D25 0.74111 0.00000 0.00000 -0.43571 -0.43593 0.30518 D26 0.08280 0.00002 0.00000 0.02599 0.02599 0.10879 D27 -3.08399 0.00004 0.00000 0.02573 0.02573 -3.05826 D28 -1.10875 0.00001 0.00000 -0.01080 -0.01080 -1.11955 D29 1.07989 0.00001 0.00000 -0.01157 -0.01157 1.06831 D30 3.11912 0.00001 0.00000 -0.01144 -0.01144 3.10768 Item Value Threshold Converged? Maximum Force 0.000177 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.885556 0.001800 NO RMS Displacement 0.158123 0.001200 NO Predicted change in Energy=-1.332993D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.246103 1.345811 0.016233 2 6 0 -2.290200 2.594768 -0.667188 3 6 0 -1.146280 2.587035 -1.445695 4 6 0 -0.318273 1.611551 -0.817843 5 6 0 -2.346725 0.013426 -0.618895 6 1 0 -2.483506 1.309553 1.086810 7 1 0 -3.003888 3.380784 -0.491543 8 1 0 -0.935239 3.083256 -2.381387 9 8 0 -2.055123 -1.049823 -0.108262 10 8 0 -2.894347 0.102327 -1.872298 11 6 0 -2.988372 -1.128453 -2.645517 12 1 0 -3.980256 -1.066345 -3.103938 13 1 0 -2.187705 -1.080698 -3.391974 14 1 0 -2.888364 -2.018266 -2.011371 15 1 0 0.020948 1.729605 0.213265 16 6 0 0.548183 0.766558 -1.686103 17 8 0 1.226930 -0.307474 -1.149941 18 8 0 0.750763 0.947146 -2.865559 19 6 0 1.015384 -0.719622 0.219392 20 1 0 1.337259 0.062118 0.909331 21 1 0 -0.032402 -1.014490 0.370778 22 1 0 1.669847 -1.599967 0.294297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424396 0.000000 3 C 2.210765 1.383722 0.000000 4 C 2.117269 2.208599 1.425259 0.000000 5 C 1.479446 2.582413 2.957724 2.590019 0.000000 6 H 1.097183 2.183038 3.135876 2.899507 2.146645 7 H 2.230065 1.076114 2.234088 3.232519 3.433246 8 H 3.238158 2.238978 1.079951 2.234107 3.810844 9 O 2.406457 3.694686 3.980133 3.256234 1.215021 10 O 2.352238 2.833646 3.067817 3.166353 1.370699 11 C 3.709158 4.273594 4.317143 4.239981 2.413047 12 H 4.308277 4.711454 4.912064 5.080106 3.163822 13 H 4.184164 4.576463 4.280751 4.167629 2.985358 14 H 3.980036 4.841974 4.956172 4.604937 2.521931 15 H 2.307735 2.620135 2.202216 1.091875 3.040335 16 C 3.322878 3.526608 2.498627 1.489508 3.175946 17 O 4.019362 4.585441 3.754701 2.486081 3.627119 18 O 4.176705 4.098165 2.881670 2.403625 3.938752 19 C 3.865822 4.764251 4.287107 2.879038 3.541731 20 H 3.909728 4.696614 4.253154 2.850378 3.988681 21 H 3.255333 4.381982 4.184648 2.896658 2.718851 22 H 4.908115 5.848267 5.337520 3.937425 4.423777 6 7 8 9 10 6 H 0.000000 7 H 2.655558 0.000000 8 H 4.191843 2.817684 0.000000 9 O 2.679247 4.547234 4.848050 0.000000 10 O 3.222190 3.559040 3.603223 2.267945 0.000000 11 C 4.486538 4.997305 4.692932 2.704589 1.456546 12 H 5.044554 5.249272 5.197442 3.560967 2.015423 13 H 5.085303 5.383630 4.464131 3.286533 2.051415 14 H 4.564758 5.610076 5.475138 2.292160 2.125157 15 H 2.685483 3.517495 3.078780 3.484060 3.936567 16 C 4.144277 4.569284 2.837438 3.544859 3.510967 17 O 4.624410 5.651243 4.205768 3.522506 4.204124 18 O 5.119869 5.065170 2.764053 4.411754 3.871320 19 C 4.136689 5.785611 5.003085 3.105543 4.509630 20 H 4.023163 5.641058 5.012020 3.712164 5.064145 21 H 3.452794 5.375105 5.018072 2.078972 3.803867 22 H 5.132614 6.875261 5.989852 3.786834 5.331399 11 12 13 14 15 11 C 0.000000 12 H 1.094459 0.000000 13 H 1.095695 1.815602 0.000000 14 H 1.097228 1.814410 1.809978 0.000000 15 H 5.039557 5.901763 5.076780 5.240195 0.000000 16 C 4.125381 5.086900 3.715835 4.435189 2.193863 17 O 4.547474 5.613267 4.157441 4.539220 2.731742 18 O 4.282249 5.147185 3.608858 4.771431 3.259453 19 C 4.940132 6.010088 4.840673 4.679960 2.643417 20 H 5.724114 6.756902 5.677378 5.542056 2.235553 21 H 4.224782 5.259457 4.336821 3.852106 2.749130 22 H 5.528457 6.614863 5.360871 5.125268 3.716381 16 17 18 19 20 16 C 0.000000 17 O 1.379025 0.000000 18 O 1.210276 2.178108 0.000000 19 C 2.461284 1.445576 3.516400 0.000000 20 H 2.802704 2.095083 3.921358 1.091209 0.000000 21 H 2.782080 2.097230 3.864614 1.098963 1.823484 22 H 3.283375 1.988098 4.161393 1.099518 1.803166 21 22 21 H 0.000000 22 H 1.801745 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 1.107400 0.885272 -1.224317 2 6 0 1.203292 2.124638 -0.528845 3 6 0 0.118425 2.107481 0.329907 4 6 0 -0.754750 1.141694 -0.249908 5 6 0 1.250678 -0.455857 -0.616364 6 1 0 1.266971 0.863506 -2.309616 7 1 0 1.904145 2.912182 -0.744712 8 1 0 -0.023589 2.590996 1.285072 9 8 0 0.920772 -1.511630 -1.119137 10 8 0 1.887377 -0.384871 0.595407 11 6 0 2.034242 -1.626301 1.342942 12 1 0 3.056708 -1.571655 1.729487 13 1 0 1.289544 -1.587925 2.145749 14 1 0 1.886902 -2.507172 0.705551 15 1 0 -1.167130 1.274341 -1.252174 16 6 0 -1.558195 0.285804 0.666913 17 8 0 -2.276101 -0.779957 0.166437 18 8 0 -1.674879 0.450346 1.860261 19 6 0 -2.164650 -1.173429 -1.220087 20 1 0 -2.533731 -0.381883 -1.874282 21 1 0 -1.131128 -1.467381 -1.450615 22 1 0 -2.824688 -2.051908 -1.259652 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1243039 0.8327105 0.7206321 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.0432861916 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_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 -0.001433 0.004778 0.008993 Ang= -1.18 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) = -0.142679565361 A.U. after 15 cycles NFock= 14 Conv=0.68D-08 -V/T= 0.9964 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 -0.000455401 0.001047332 0.000838443 2 6 -0.002244261 -0.001041679 0.002855596 3 6 0.002352326 -0.001088633 -0.002325788 4 6 0.001311146 0.001125460 -0.000669448 5 6 -0.000645897 0.000760355 -0.000211093 6 1 0.000041684 -0.000057844 -0.000229656 7 1 -0.000024695 0.000160722 -0.000414622 8 1 -0.000007435 0.000289902 0.000149861 9 8 -0.000196355 -0.000386087 -0.000240839 10 8 0.000475898 -0.000440710 0.000267841 11 6 -0.000492664 0.000114885 -0.000152291 12 1 -0.000098316 -0.000359624 -0.000321251 13 1 0.000137261 0.000041236 0.000083814 14 1 -0.000079194 0.000394232 0.000077497 15 1 -0.000908324 -0.000634165 0.000034454 16 6 0.000085325 -0.000072628 0.000089791 17 8 -0.000067224 -0.000144674 -0.000200617 18 8 0.000108125 0.000137474 -0.000002576 19 6 0.000680334 0.000267195 0.000121894 20 1 0.000009853 -0.000005770 -0.000027676 21 1 0.000003619 -0.000186197 0.000297282 22 1 0.000014194 0.000079217 -0.000020617 ------------------------------------------------------------------- Cartesian Forces: Max 0.002855596 RMS 0.000745977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004399095 RMS 0.001007760 Search for a saddle point. Step number 23 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 19 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.11243 0.00033 0.00269 0.00440 0.00640 Eigenvalues --- 0.01457 0.01927 0.02504 0.02832 0.04273 Eigenvalues --- 0.05242 0.05408 0.05481 0.06002 0.06022 Eigenvalues --- 0.06035 0.06100 0.06381 0.08873 0.09192 Eigenvalues --- 0.10273 0.11054 0.11309 0.11345 0.11646 Eigenvalues --- 0.13910 0.14124 0.14312 0.14550 0.14870 Eigenvalues --- 0.15120 0.15412 0.16314 0.17763 0.18916 Eigenvalues --- 0.21725 0.24227 0.25356 0.25770 0.25852 Eigenvalues --- 0.26146 0.26222 0.26692 0.27146 0.27278 Eigenvalues --- 0.27686 0.28436 0.30903 0.35600 0.36353 Eigenvalues --- 0.37313 0.39588 0.40762 0.50816 0.51229 Eigenvalues --- 0.65205 0.71133 0.89816 0.92053 1.26102 Eigenvectors required to have negative eigenvalues: D2 D1 D15 A4 D4 1 -0.38446 -0.34008 -0.31612 -0.26288 -0.25639 D13 A7 D3 D16 R4 1 -0.25423 -0.24781 -0.21201 -0.20257 -0.19248 RFO step: Lambda0=6.676324563D-05 Lambda=-3.24565804D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07985165 RMS(Int)= 0.00725694 Iteration 2 RMS(Cart)= 0.00948847 RMS(Int)= 0.00008648 Iteration 3 RMS(Cart)= 0.00012832 RMS(Int)= 0.00001361 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001361 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69172 -0.00096 0.00000 0.00105 0.00105 2.69277 R2 2.79575 0.00016 0.00000 0.00138 0.00138 2.79712 R3 2.07337 -0.00023 0.00000 -0.00175 -0.00175 2.07163 R4 2.61486 0.00440 0.00000 0.00490 0.00490 2.61976 R5 2.03356 0.00007 0.00000 -0.00087 -0.00087 2.03269 R6 2.69335 0.00017 0.00000 0.00089 0.00089 2.69424 R7 2.04081 0.00000 0.00000 -0.00130 -0.00130 2.03951 R8 2.06334 -0.00032 0.00000 -0.00031 -0.00031 2.06304 R9 2.81476 0.00029 0.00000 -0.00044 -0.00044 2.81432 R10 2.29606 0.00019 0.00000 -0.00045 -0.00045 2.29561 R11 2.59025 0.00005 0.00000 0.00092 0.00092 2.59116 R12 2.75247 0.00004 0.00000 -0.00023 -0.00023 2.75224 R13 2.06823 0.00020 0.00000 0.00071 0.00071 2.06894 R14 2.07056 0.00004 0.00000 -0.00014 -0.00014 2.07042 R15 2.07346 -0.00028 0.00000 -0.00218 -0.00218 2.07128 R16 2.60598 0.00037 0.00000 0.00028 0.00028 2.60626 R17 2.28709 0.00004 0.00000 -0.00019 -0.00019 2.28690 R18 2.73174 0.00020 0.00000 0.00016 0.00016 2.73190 R19 2.06209 -0.00002 0.00000 -0.00004 -0.00004 2.06204 R20 2.07674 0.00009 0.00000 0.00118 0.00118 2.07791 R21 2.07779 -0.00006 0.00000 -0.00011 -0.00011 2.07768 A1 2.19148 -0.00156 0.00000 -0.00903 -0.00905 2.18242 A2 2.08339 0.00076 0.00000 0.00378 0.00375 2.08714 A3 1.95456 0.00050 0.00000 0.00161 0.00159 1.95615 A4 1.81259 0.00354 0.00000 -0.00478 -0.00479 1.80780 A5 2.19281 -0.00125 0.00000 0.00835 0.00835 2.20116 A6 2.27076 -0.00221 0.00000 -0.00280 -0.00281 2.26795 A7 1.80930 0.00339 0.00000 -0.00398 -0.00400 1.80530 A8 2.27372 -0.00176 0.00000 0.00037 0.00034 2.27406 A9 2.19276 -0.00143 0.00000 0.00508 0.00506 2.19782 A10 2.12056 -0.00020 0.00000 0.00137 0.00135 2.12192 A11 2.05944 -0.00019 0.00000 0.00301 0.00299 2.06243 A12 2.01650 0.00022 0.00000 0.00020 0.00017 2.01667 A13 2.20354 0.00055 0.00000 0.00242 0.00242 2.20595 A14 1.94049 -0.00012 0.00000 0.00033 0.00033 1.94081 A15 2.13761 -0.00044 0.00000 -0.00256 -0.00256 2.13504 A16 2.04476 0.00030 0.00000 -0.00459 -0.00459 2.04017 A17 1.80586 0.00085 0.00000 -0.00536 -0.00538 1.80048 A18 1.85215 -0.00019 0.00000 0.01674 0.01676 1.86890 A19 1.95257 -0.00059 0.00000 -0.01208 -0.01208 1.94049 A20 1.95458 -0.00006 0.00000 -0.00095 -0.00095 1.95363 A21 1.95056 -0.00009 0.00000 0.00337 0.00333 1.95389 A22 1.94172 0.00009 0.00000 -0.00160 -0.00157 1.94015 A23 2.09613 0.00093 0.00000 -0.00056 -0.00056 2.09558 A24 2.19050 -0.00051 0.00000 0.00037 0.00037 2.19087 A25 1.99624 -0.00044 0.00000 0.00018 0.00018 1.99642 A26 2.11568 0.00130 0.00000 -0.00011 -0.00011 2.11557 A27 1.92997 -0.00012 0.00000 0.00067 0.00067 1.93065 A28 1.92465 0.00057 0.00000 -0.00083 -0.00083 1.92382 A29 1.77798 -0.00016 0.00000 -0.00036 -0.00036 1.77761 A30 1.96748 -0.00010 0.00000 0.00026 0.00026 1.96774 A31 1.93365 -0.00006 0.00000 -0.00026 -0.00026 1.93339 A32 1.92122 -0.00013 0.00000 0.00046 0.00046 1.92167 D1 -1.14031 -0.00070 0.00000 -0.02090 -0.02089 -1.16120 D2 2.11785 -0.00124 0.00000 -0.02687 -0.02689 2.09096 D3 2.37634 0.00016 0.00000 -0.00914 -0.00912 2.36722 D4 -0.64868 -0.00038 0.00000 -0.01512 -0.01513 -0.66380 D5 2.87283 0.00057 0.00000 0.00196 0.00195 2.87479 D6 -0.32785 0.00042 0.00000 0.00540 0.00539 -0.32246 D7 -0.62024 -0.00015 0.00000 -0.00845 -0.00844 -0.62868 D8 2.46226 -0.00029 0.00000 -0.00501 -0.00500 2.45726 D9 -0.35057 -0.00203 0.00000 0.00016 0.00018 -0.35039 D10 2.66365 -0.00027 0.00000 0.01310 0.01310 2.67675 D11 2.66712 -0.00134 0.00000 0.00756 0.00756 2.67468 D12 -0.60184 0.00042 0.00000 0.02049 0.02047 -0.58136 D13 -1.06900 0.00114 0.00000 0.01496 0.01497 -1.05403 D14 2.52730 0.00152 0.00000 0.00357 0.00358 2.53088 D15 2.19212 -0.00045 0.00000 0.00323 0.00322 2.19534 D16 -0.49476 -0.00008 0.00000 -0.00816 -0.00817 -0.50293 D17 -2.98743 -0.00147 0.00000 -0.00221 -0.00221 -2.98964 D18 0.18265 -0.00070 0.00000 -0.00172 -0.00171 0.18094 D19 0.58214 -0.00102 0.00000 -0.01318 -0.01318 0.56896 D20 -2.53097 -0.00025 0.00000 -0.01268 -0.01268 -2.54365 D21 3.08610 0.00029 0.00000 0.01210 0.01210 3.09820 D22 -0.11197 0.00019 0.00000 0.01557 0.01557 -0.09640 D23 2.40757 0.00012 0.00000 0.20932 0.20935 2.61692 D24 -1.81554 0.00036 0.00000 0.21293 0.21295 -1.60259 D25 0.30518 0.00001 0.00000 0.21475 0.21469 0.51987 D26 0.10879 -0.00069 0.00000 -0.02347 -0.02347 0.08532 D27 -3.05826 -0.00138 0.00000 -0.02391 -0.02391 -3.08217 D28 -1.11955 -0.00004 0.00000 0.02029 0.02029 -1.09926 D29 1.06831 0.00016 0.00000 0.02052 0.02052 1.08883 D30 3.10768 0.00017 0.00000 0.02050 0.02050 3.12818 Item Value Threshold Converged? Maximum Force 0.004399 0.000450 NO RMS Force 0.001008 0.000300 NO Maximum Displacement 0.497914 0.001800 NO RMS Displacement 0.085324 0.001200 NO Predicted change in Energy=-1.517909D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.231404 1.322449 0.016144 2 6 0 -2.295239 2.574579 -0.661046 3 6 0 -1.152232 2.579015 -1.445513 4 6 0 -0.316928 1.607972 -0.819379 5 6 0 -2.345639 -0.002304 -0.634160 6 1 0 -2.452623 1.275375 1.088818 7 1 0 -3.016619 3.353324 -0.487276 8 1 0 -0.945409 3.087502 -2.374745 9 8 0 -2.043081 -1.073025 -0.146599 10 8 0 -2.917377 0.102582 -1.876037 11 6 0 -3.038591 -1.124425 -2.651230 12 1 0 -3.933046 -0.948795 -3.257672 13 1 0 -2.136177 -1.206441 -3.267105 14 1 0 -3.151849 -1.996590 -1.997106 15 1 0 0.012027 1.718997 0.215656 16 6 0 0.558939 0.770791 -1.685356 17 8 0 1.246109 -0.296774 -1.146625 18 8 0 0.763016 0.952757 -2.864241 19 6 0 1.056040 -0.691785 0.230972 20 1 0 1.369442 0.106039 0.906208 21 1 0 0.014935 -1.004428 0.396626 22 1 0 1.728239 -1.558014 0.312259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424953 0.000000 3 C 2.209075 1.386316 0.000000 4 C 2.108279 2.207513 1.425729 0.000000 5 C 1.480174 2.577516 2.957317 2.596722 0.000000 6 H 1.096258 2.185114 3.132623 2.883232 2.147687 7 H 2.234826 1.075653 2.234661 3.231853 3.425205 8 H 3.238139 2.240958 1.079262 2.236775 3.812765 9 O 2.408370 3.692324 3.977209 3.258832 1.214784 10 O 2.353505 2.823833 3.071451 3.185131 1.371184 11 C 3.708589 4.265682 4.327537 4.269558 2.409961 12 H 4.332667 4.673226 4.843789 5.055556 3.209131 13 H 4.145368 4.594884 4.314629 4.149934 2.902795 14 H 3.989538 4.838845 5.023832 4.734626 2.546522 15 H 2.286928 2.612299 2.203319 1.091712 3.040338 16 C 3.314429 3.528342 2.501061 1.489273 3.184221 17 O 4.008367 4.584931 3.756532 2.485605 3.640053 18 O 4.171311 4.103327 2.885425 2.403549 3.943239 19 C 3.861421 4.764021 4.287796 2.877005 3.577045 20 H 3.903583 4.688269 4.243235 2.842059 4.023220 21 H 3.256556 4.389176 4.194856 2.900592 2.763888 22 H 4.905458 5.849275 5.338716 3.935325 4.462333 6 7 8 9 10 6 H 0.000000 7 H 2.668339 0.000000 8 H 4.189482 2.814802 0.000000 9 O 2.684951 4.544932 4.845565 0.000000 10 O 3.222081 3.536359 3.612079 2.266583 0.000000 11 C 4.482227 4.973271 4.711495 2.695711 1.456422 12 H 5.102015 5.198381 5.098747 3.642276 2.011440 13 H 5.023306 5.412401 4.544466 3.124744 2.063706 14 H 4.551659 5.560526 5.555085 2.346639 2.115693 15 H 2.652114 3.512526 3.082153 3.485697 3.945806 16 C 4.125549 4.570502 2.847011 3.540896 3.545086 17 O 4.598855 5.650558 4.214777 3.524399 4.245720 18 O 5.105985 5.069351 2.777671 4.400403 3.904438 19 C 4.112947 5.784923 5.007850 3.145227 4.567115 20 H 4.001109 5.632423 5.001231 3.760839 5.110549 21 H 3.430083 5.381598 5.034545 2.129608 3.871552 22 H 5.109867 6.875622 5.995765 3.829963 5.397032 11 12 13 14 15 11 C 0.000000 12 H 1.094837 0.000000 13 H 1.095618 1.815272 0.000000 14 H 1.096073 1.815811 1.807988 0.000000 15 H 5.060668 5.894466 5.030168 5.358359 0.000000 16 C 4.179352 5.060344 3.697975 4.639561 2.193640 17 O 4.616004 5.630745 4.094359 4.791109 2.728021 18 O 4.337312 5.081701 3.637272 4.977623 3.261422 19 C 5.025959 6.093247 4.763576 4.936919 2.627178 20 H 5.796565 6.823998 5.606113 5.769952 2.218349 21 H 4.315999 5.379920 4.253353 4.091804 2.729432 22 H 5.629647 6.720543 5.279124 5.416712 3.700475 16 17 18 19 20 16 C 0.000000 17 O 1.379176 0.000000 18 O 1.210177 2.178281 0.000000 19 C 2.461412 1.445660 3.517203 0.000000 20 H 2.795535 2.095613 3.911645 1.091186 0.000000 21 H 2.789622 2.097186 3.876009 1.099584 1.824143 22 H 3.283452 1.987843 4.162424 1.099460 1.802937 21 22 21 H 0.000000 22 H 1.802494 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 1.061135 0.887042 -1.239787 2 6 0 1.162283 2.130372 -0.551028 3 6 0 0.091001 2.103369 0.328460 4 6 0 -0.778902 1.126624 -0.238937 5 6 0 1.252650 -0.444568 -0.622493 6 1 0 1.190101 0.859133 -2.328076 7 1 0 1.853128 2.924197 -0.773747 8 1 0 -0.043555 2.594863 1.279845 9 8 0 0.927002 -1.513468 -1.099049 10 8 0 1.927188 -0.347176 0.567322 11 6 0 2.134777 -1.582714 1.309964 12 1 0 3.075021 -1.399845 1.840215 13 1 0 1.290101 -1.689479 1.999532 14 1 0 2.205762 -2.443358 0.634961 15 1 0 -1.197372 1.246464 -1.240114 16 6 0 -1.563194 0.261810 0.685681 17 8 0 -2.276428 -0.810041 0.191152 18 8 0 -1.668178 0.423373 1.880420 19 6 0 -2.198963 -1.182024 -1.203682 20 1 0 -2.582339 -0.380392 -1.837003 21 1 0 -1.170934 -1.473740 -1.462805 22 1 0 -2.861292 -2.058817 -1.240635 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1321995 0.8214536 0.7138926 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.5241771120 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_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 0.000757 -0.007072 -0.008139 Ang= 1.24 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) = -0.142832070078 A.U. after 15 cycles NFock= 14 Conv=0.58D-08 -V/T= 0.9964 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 0.000271686 -0.000213776 -0.000102998 2 6 0.000611169 0.000295738 -0.000470543 3 6 -0.000651046 0.000158542 0.000234233 4 6 -0.000354986 -0.000271716 0.000329669 5 6 0.000138416 -0.000082890 -0.000101029 6 1 0.000014216 0.000019516 0.000028631 7 1 -0.000069434 -0.000067538 -0.000041768 8 1 0.000061919 0.000059319 0.000053042 9 8 0.000000347 0.000020903 0.000074161 10 8 -0.000385081 0.000072519 0.000026170 11 6 0.000211988 -0.000040637 0.000011928 12 1 0.000072796 0.000159261 0.000061112 13 1 0.000001024 -0.000035261 0.000003734 14 1 -0.000074178 -0.000168929 -0.000027247 15 1 0.000162946 0.000154880 -0.000013269 16 6 0.000018445 -0.000039844 0.000004946 17 8 0.000039144 -0.000012245 -0.000039032 18 8 -0.000009921 -0.000010457 0.000012408 19 6 -0.000075633 -0.000002097 -0.000001058 20 1 0.000011696 -0.000006579 0.000002406 21 1 0.000007730 0.000016565 -0.000034490 22 1 -0.000003243 -0.000005274 -0.000011007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000651046 RMS 0.000175163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000958000 RMS 0.000170660 Search for a saddle point. Step number 24 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 15 18 19 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.11523 0.00004 0.00267 0.00414 0.00626 Eigenvalues --- 0.01466 0.01954 0.02537 0.02851 0.04281 Eigenvalues --- 0.05242 0.05424 0.05499 0.06003 0.06025 Eigenvalues --- 0.06036 0.06103 0.06458 0.08881 0.09181 Eigenvalues --- 0.10264 0.11050 0.11310 0.11348 0.11659 Eigenvalues --- 0.13903 0.14124 0.14332 0.14553 0.14876 Eigenvalues --- 0.15124 0.15424 0.16339 0.17766 0.18917 Eigenvalues --- 0.21722 0.24230 0.25357 0.25773 0.25854 Eigenvalues --- 0.26147 0.26225 0.26697 0.27149 0.27279 Eigenvalues --- 0.27686 0.28452 0.30914 0.35657 0.36354 Eigenvalues --- 0.37324 0.39590 0.40762 0.50804 0.51226 Eigenvalues --- 0.65200 0.71135 0.89816 0.92053 1.26000 Eigenvectors required to have negative eigenvalues: D2 D1 D15 A4 D4 1 -0.38926 -0.34667 -0.31046 -0.26310 -0.25755 D13 A7 D3 D16 R4 1 -0.24688 -0.24681 -0.21497 -0.19799 -0.19363 RFO step: Lambda0=5.261821188D-06 Lambda=-1.60391346D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07345194 RMS(Int)= 0.05774262 Iteration 2 RMS(Cart)= 0.07403191 RMS(Int)= 0.02094608 Iteration 3 RMS(Cart)= 0.03970251 RMS(Int)= 0.00193423 Iteration 4 RMS(Cart)= 0.00203529 RMS(Int)= 0.00006806 Iteration 5 RMS(Cart)= 0.00000388 RMS(Int)= 0.00006801 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006801 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69277 0.00024 0.00000 -0.00151 -0.00151 2.69126 R2 2.79712 0.00005 0.00000 -0.00085 -0.00085 2.79627 R3 2.07163 0.00002 0.00000 0.00050 0.00050 2.07212 R4 2.61976 -0.00096 0.00000 -0.00500 -0.00500 2.61476 R5 2.03269 -0.00001 0.00000 0.00134 0.00134 2.03403 R6 2.69424 0.00011 0.00000 -0.00108 -0.00108 2.69315 R7 2.03951 -0.00001 0.00000 0.00116 0.00116 2.04067 R8 2.06304 0.00005 0.00000 -0.00083 -0.00083 2.06221 R9 2.81432 0.00007 0.00000 0.00129 0.00129 2.81561 R10 2.29561 0.00001 0.00000 -0.00073 -0.00073 2.29488 R11 2.59116 0.00000 0.00000 0.00195 0.00195 2.59311 R12 2.75224 0.00003 0.00000 -0.00044 -0.00044 2.75180 R13 2.06894 -0.00007 0.00000 0.00153 0.00153 2.07047 R14 2.07042 0.00000 0.00000 -0.00108 -0.00108 2.06934 R15 2.07128 0.00013 0.00000 -0.00249 -0.00249 2.06879 R16 2.60626 -0.00004 0.00000 -0.00065 -0.00065 2.60561 R17 2.28690 -0.00002 0.00000 0.00057 0.00057 2.28747 R18 2.73190 -0.00003 0.00000 0.00011 0.00011 2.73201 R19 2.06204 0.00000 0.00000 -0.00009 -0.00009 2.06195 R20 2.07791 -0.00002 0.00000 -0.00090 -0.00090 2.07702 R21 2.07768 0.00000 0.00000 0.00009 0.00009 2.07777 A1 2.18242 0.00017 0.00000 0.00466 0.00464 2.18707 A2 2.08714 -0.00009 0.00000 -0.00226 -0.00228 2.08486 A3 1.95615 -0.00007 0.00000 0.00119 0.00117 1.95732 A4 1.80780 -0.00053 0.00000 0.00806 0.00804 1.81584 A5 2.20116 0.00021 0.00000 -0.00641 -0.00643 2.19473 A6 2.26795 0.00031 0.00000 -0.00043 -0.00044 2.26751 A7 1.80530 -0.00058 0.00000 0.00518 0.00516 1.81047 A8 2.27406 0.00031 0.00000 0.00067 0.00065 2.27471 A9 2.19782 0.00026 0.00000 -0.00482 -0.00484 2.19298 A10 2.12192 0.00002 0.00000 0.00158 0.00157 2.12349 A11 2.06243 -0.00009 0.00000 -0.00658 -0.00659 2.05583 A12 2.01667 0.00005 0.00000 0.00169 0.00168 2.01835 A13 2.20595 -0.00007 0.00000 0.00229 0.00227 2.20823 A14 1.94081 -0.00002 0.00000 -0.00005 -0.00006 1.94075 A15 2.13504 0.00009 0.00000 -0.00267 -0.00268 2.13236 A16 2.04017 0.00007 0.00000 -0.01198 -0.01198 2.02819 A17 1.80048 -0.00032 0.00000 -0.03139 -0.03143 1.76906 A18 1.86890 0.00005 0.00000 0.04173 0.04180 1.91070 A19 1.94049 0.00026 0.00000 -0.01449 -0.01460 1.92589 A20 1.95363 0.00001 0.00000 -0.00250 -0.00230 1.95133 A21 1.95389 0.00002 0.00000 0.00875 0.00848 1.96238 A22 1.94015 -0.00003 0.00000 -0.00266 -0.00267 1.93748 A23 2.09558 0.00006 0.00000 0.00413 0.00412 2.09970 A24 2.19087 -0.00003 0.00000 -0.00269 -0.00269 2.18818 A25 1.99642 -0.00003 0.00000 -0.00134 -0.00134 1.99508 A26 2.11557 -0.00011 0.00000 -0.00127 -0.00127 2.11429 A27 1.93065 0.00002 0.00000 -0.00104 -0.00104 1.92961 A28 1.92382 -0.00005 0.00000 0.00105 0.00105 1.92487 A29 1.77761 -0.00001 0.00000 -0.00029 -0.00029 1.77732 A30 1.96774 0.00002 0.00000 0.00057 0.00057 1.96831 A31 1.93339 0.00001 0.00000 -0.00004 -0.00004 1.93335 A32 1.92167 0.00001 0.00000 -0.00035 -0.00035 1.92133 D1 -1.16120 -0.00004 0.00000 0.01725 0.01723 -1.14396 D2 2.09096 0.00001 0.00000 0.00639 0.00639 2.09736 D3 2.36722 -0.00007 0.00000 0.00543 0.00543 2.37265 D4 -0.66380 -0.00002 0.00000 -0.00543 -0.00542 -0.66922 D5 2.87479 -0.00003 0.00000 -0.02280 -0.02280 2.85199 D6 -0.32246 -0.00005 0.00000 -0.03159 -0.03160 -0.35406 D7 -0.62868 -0.00001 0.00000 -0.01249 -0.01247 -0.64115 D8 2.45726 -0.00003 0.00000 -0.02128 -0.02128 2.43598 D9 -0.35039 0.00020 0.00000 0.00022 0.00019 -0.35019 D10 2.67675 0.00006 0.00000 0.00966 0.00966 2.68642 D11 2.67468 0.00012 0.00000 0.01117 0.01117 2.68585 D12 -0.58136 -0.00001 0.00000 0.02062 0.02064 -0.56073 D13 -1.05403 -0.00017 0.00000 -0.00048 -0.00049 -1.05452 D14 2.53088 -0.00013 0.00000 0.00761 0.00760 2.53849 D15 2.19534 -0.00006 0.00000 -0.00981 -0.00980 2.18554 D16 -0.50293 -0.00001 0.00000 -0.00172 -0.00171 -0.50464 D17 -2.98964 0.00008 0.00000 0.01479 0.01479 -2.97485 D18 0.18094 0.00002 0.00000 0.01032 0.01032 0.19126 D19 0.56896 0.00013 0.00000 0.02227 0.02227 0.59123 D20 -2.54365 0.00006 0.00000 0.01780 0.01780 -2.52585 D21 3.09820 -0.00007 0.00000 -0.03133 -0.03134 3.06687 D22 -0.09640 -0.00009 0.00000 -0.03952 -0.03951 -0.13592 D23 2.61692 0.00012 0.00000 0.49348 0.49388 3.11080 D24 -1.60259 0.00000 0.00000 0.49372 0.49354 -1.10905 D25 0.51987 0.00015 0.00000 0.50865 0.50842 1.02829 D26 0.08532 0.00005 0.00000 -0.00299 -0.00299 0.08232 D27 -3.08217 0.00011 0.00000 0.00097 0.00097 -3.08120 D28 -1.09926 -0.00001 0.00000 -0.01675 -0.01675 -1.11600 D29 1.08883 -0.00001 0.00000 -0.01599 -0.01599 1.07283 D30 3.12818 -0.00003 0.00000 -0.01610 -0.01610 3.11208 Item Value Threshold Converged? Maximum Force 0.000958 0.000450 NO RMS Force 0.000171 0.000300 YES Maximum Displacement 0.804970 0.001800 NO RMS Displacement 0.176786 0.001200 NO Predicted change in Energy=-1.382868D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.246204 1.327836 0.037626 2 6 0 -2.311219 2.576669 -0.643845 3 6 0 -1.177535 2.585635 -1.437079 4 6 0 -0.328117 1.619272 -0.824137 5 6 0 -2.345321 -0.002296 -0.603084 6 1 0 -2.467002 1.287144 1.110915 7 1 0 -3.039172 3.350393 -0.470672 8 1 0 -0.977560 3.101278 -2.364577 9 8 0 -2.020460 -1.065701 -0.114828 10 8 0 -2.942817 0.083850 -1.835379 11 6 0 -3.009127 -1.150200 -2.605583 12 1 0 -3.545230 -0.817084 -3.501163 13 1 0 -1.994633 -1.488505 -2.841133 14 1 0 -3.559344 -1.916476 -2.050089 15 1 0 0.014314 1.728902 0.206204 16 6 0 0.546389 0.801165 -1.710654 17 8 0 1.239663 -0.276511 -1.201578 18 8 0 0.740230 1.007472 -2.887564 19 6 0 1.060891 -0.700673 0.168907 20 1 0 1.394681 0.077233 0.857408 21 1 0 0.018297 -1.002806 0.341402 22 1 0 1.721810 -1.577795 0.221498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424154 0.000000 3 C 2.213338 1.383669 0.000000 4 C 2.122881 2.209481 1.425155 0.000000 5 C 1.479724 2.579513 2.959165 2.597587 0.000000 6 H 1.096521 2.183192 3.137049 2.903371 2.148315 7 H 2.231122 1.076361 2.232597 3.235975 3.426293 8 H 3.244247 2.239371 1.079876 2.234071 3.821753 9 O 2.408988 3.692054 3.973805 3.252111 1.214397 10 O 2.353916 2.834222 3.087684 3.196370 1.372214 11 C 3.702603 4.269080 4.321642 4.246332 2.401733 12 H 4.337186 4.604846 4.630866 4.842738 3.240760 13 H 4.035135 4.631840 4.386072 4.062490 2.709365 14 H 4.075347 4.870698 5.130088 4.944219 2.689194 15 H 2.302002 2.617136 2.203378 1.091275 3.036424 16 C 3.336531 3.529366 2.496216 1.489958 3.199101 17 O 4.032471 4.589169 3.753690 2.488853 3.644928 18 O 4.192631 4.099756 2.876166 2.402789 3.969774 19 C 3.881875 4.772071 4.288305 2.880560 3.561739 20 H 3.936000 4.715362 4.262986 2.858936 4.015841 21 H 3.263761 4.382922 4.179704 2.890291 2.734917 22 H 4.921547 5.854376 5.337718 3.939136 4.438884 6 7 8 9 10 6 H 0.000000 7 H 2.661915 0.000000 8 H 4.193873 2.810548 0.000000 9 O 2.690303 4.546019 4.848992 0.000000 10 O 3.217914 3.541470 3.639664 2.265503 0.000000 11 C 4.477377 4.981373 4.718094 2.681131 1.456190 12 H 5.182820 5.177628 4.820614 3.722096 1.987315 13 H 4.852427 5.488631 4.725214 2.759015 2.093535 14 H 4.631236 5.523137 5.651758 2.614808 2.104165 15 H 2.677794 3.522949 3.078335 3.471768 3.952072 16 C 4.156676 4.570817 2.835588 3.552543 3.564359 17 O 4.640259 5.656597 4.204534 3.525939 4.245550 18 O 5.133458 5.061080 2.758323 4.428038 3.940178 19 C 4.157503 5.799199 5.002865 3.115843 4.545582 20 H 4.054720 5.668900 5.015333 3.730245 5.105392 21 H 3.465940 5.381257 5.015732 2.090128 3.832414 22 H 5.152192 6.887168 5.988999 3.792089 5.361954 11 12 13 14 15 11 C 0.000000 12 H 1.095645 0.000000 13 H 1.095049 1.814056 0.000000 14 H 1.094757 1.820571 1.804780 0.000000 15 H 5.033544 5.735588 4.865576 5.581279 0.000000 16 C 4.153362 4.750368 3.602410 4.935366 2.195027 17 O 4.559251 5.336245 3.823315 5.141977 2.739527 18 O 4.335059 4.697944 3.702909 5.266610 3.258652 19 C 4.946202 5.890613 4.360877 5.267704 2.645665 20 H 5.735191 6.648283 5.255301 6.080361 2.248886 21 H 4.227498 5.243904 3.796883 4.399266 2.735055 22 H 5.527838 6.494506 4.816599 5.758941 3.721561 16 17 18 19 20 16 C 0.000000 17 O 1.378830 0.000000 18 O 1.210476 2.177291 0.000000 19 C 2.460280 1.445718 3.516048 0.000000 20 H 2.799753 2.094895 3.913881 1.091139 0.000000 21 H 2.782827 2.097623 3.871515 1.099109 1.824056 22 H 3.282419 1.987700 4.160934 1.099510 1.802917 21 22 21 H 0.000000 22 H 1.801928 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 1.110952 0.882688 -1.227028 2 6 0 1.185434 2.126977 -0.538251 3 6 0 0.093211 2.106473 0.310964 4 6 0 -0.766674 1.128120 -0.267387 5 6 0 1.268607 -0.450348 -0.604335 6 1 0 1.278147 0.855248 -2.310379 7 1 0 1.888238 2.916692 -0.740657 8 1 0 -0.069962 2.610363 1.252027 9 8 0 0.940718 -1.516100 -1.085397 10 8 0 1.925616 -0.362168 0.597137 11 6 0 2.055130 -1.600866 1.351684 12 1 0 2.628969 -1.264271 2.222229 13 1 0 1.060709 -1.961588 1.634770 14 1 0 2.591752 -2.351266 0.762251 15 1 0 -1.162701 1.239192 -1.278182 16 6 0 -1.578987 0.285234 0.654385 17 8 0 -2.275513 -0.802087 0.170901 18 8 0 -1.717328 0.477951 1.841388 19 6 0 -2.157652 -1.211331 -1.210667 20 1 0 -2.541085 -0.434758 -1.874369 21 1 0 -1.119286 -1.490840 -1.438068 22 1 0 -2.802846 -2.101217 -1.238046 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1288273 0.8265668 0.7129894 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.5957531628 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_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999920 0.004238 0.011740 0.001914 Ang= 1.45 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) = -0.142744565460 A.U. after 15 cycles NFock= 14 Conv=0.10D-07 -V/T= 0.9964 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 -0.001115039 0.000942435 0.000242296 2 6 -0.002983024 -0.001360204 0.002123427 3 6 0.003176721 -0.000784194 -0.000942250 4 6 0.001693332 0.001252413 -0.001727242 5 6 -0.000865227 0.001000570 0.000624081 6 1 -0.000118197 -0.000074235 -0.000110557 7 1 0.000334944 0.000286282 0.000308142 8 1 -0.000310498 -0.000297113 -0.000254297 9 8 0.000249754 -0.000277701 -0.000305400 10 8 0.001704082 -0.000787062 0.000640299 11 6 -0.001011608 0.000651316 -0.000867498 12 1 -0.000383063 -0.001025636 -0.000760035 13 1 0.000087525 0.000119426 0.000223104 14 1 0.000236030 0.000744042 0.000241004 15 1 -0.000756580 -0.000663190 0.000119444 16 6 -0.000257309 0.000107050 -0.000045713 17 8 -0.000160545 0.000099574 0.000214768 18 8 0.000039591 0.000100496 0.000000594 19 6 0.000486959 0.000031051 -0.000006352 20 1 -0.000028170 0.000018009 -0.000014155 21 1 -0.000021480 -0.000111274 0.000246855 22 1 0.000001803 0.000027942 0.000049486 ------------------------------------------------------------------- Cartesian Forces: Max 0.003176721 RMS 0.000866625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004516629 RMS 0.000892808 Search for a saddle point. Step number 25 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 20 21 22 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.12089 0.00041 0.00273 0.00394 0.00659 Eigenvalues --- 0.01508 0.01971 0.02546 0.02853 0.04282 Eigenvalues --- 0.05242 0.05422 0.05481 0.06003 0.06024 Eigenvalues --- 0.06035 0.06104 0.06433 0.08899 0.09172 Eigenvalues --- 0.10302 0.11054 0.11310 0.11349 0.11681 Eigenvalues --- 0.13919 0.14124 0.14321 0.14553 0.14873 Eigenvalues --- 0.15126 0.15440 0.16362 0.17771 0.18916 Eigenvalues --- 0.21722 0.24232 0.25356 0.25787 0.25859 Eigenvalues --- 0.26148 0.26226 0.26697 0.27152 0.27282 Eigenvalues --- 0.27686 0.28506 0.30927 0.35757 0.36356 Eigenvalues --- 0.37341 0.39598 0.40765 0.50793 0.51229 Eigenvalues --- 0.65195 0.71140 0.89816 0.92053 1.26022 Eigenvectors required to have negative eigenvalues: D2 D1 D15 A4 D4 1 -0.39391 -0.35393 -0.29989 -0.26685 -0.25714 A7 D13 D3 R4 D16 1 -0.24953 -0.23943 -0.21715 -0.19552 -0.19445 RFO step: Lambda0=1.017453959D-04 Lambda=-3.25580767D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05908918 RMS(Int)= 0.00312265 Iteration 2 RMS(Cart)= 0.00353731 RMS(Int)= 0.00001767 Iteration 3 RMS(Cart)= 0.00001489 RMS(Int)= 0.00001445 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001445 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69126 -0.00122 0.00000 0.00125 0.00125 2.69251 R2 2.79627 -0.00029 0.00000 0.00043 0.00043 2.79670 R3 2.07212 -0.00008 0.00000 -0.00032 -0.00032 2.07180 R4 2.61476 0.00452 0.00000 0.00459 0.00459 2.61935 R5 2.03403 0.00003 0.00000 -0.00119 -0.00119 2.03284 R6 2.69315 -0.00049 0.00000 0.00083 0.00083 2.69398 R7 2.04067 0.00002 0.00000 -0.00106 -0.00106 2.03961 R8 2.06221 -0.00019 0.00000 0.00074 0.00074 2.06295 R9 2.81561 -0.00038 0.00000 -0.00155 -0.00155 2.81406 R10 2.29488 0.00019 0.00000 0.00034 0.00034 2.29522 R11 2.59311 0.00018 0.00000 -0.00100 -0.00100 2.59211 R12 2.75180 0.00025 0.00000 0.00020 0.00020 2.75200 R13 2.07047 0.00050 0.00000 -0.00054 -0.00054 2.06993 R14 2.06934 0.00000 0.00000 0.00068 0.00068 2.07002 R15 2.06879 -0.00052 0.00000 0.00022 0.00022 2.06901 R16 2.60561 0.00027 0.00000 0.00078 0.00078 2.60639 R17 2.28747 0.00002 0.00000 -0.00058 -0.00058 2.28689 R18 2.73201 0.00022 0.00000 -0.00016 -0.00016 2.73185 R19 2.06195 0.00000 0.00000 0.00007 0.00007 2.06202 R20 2.07702 0.00009 0.00000 0.00092 0.00092 2.07793 R21 2.07777 -0.00002 0.00000 -0.00009 -0.00009 2.07769 A1 2.18707 -0.00090 0.00000 -0.00317 -0.00318 2.18389 A2 2.08486 0.00042 0.00000 0.00138 0.00137 2.08623 A3 1.95732 0.00035 0.00000 -0.00113 -0.00114 1.95618 A4 1.81584 0.00261 0.00000 -0.00684 -0.00684 1.80900 A5 2.19473 -0.00111 0.00000 0.00577 0.00577 2.20049 A6 2.26751 -0.00145 0.00000 0.00064 0.00064 2.26814 A7 1.81047 0.00310 0.00000 -0.00413 -0.00414 1.80633 A8 2.27471 -0.00167 0.00000 -0.00075 -0.00076 2.27396 A9 2.19298 -0.00136 0.00000 0.00449 0.00449 2.19747 A10 2.12349 -0.00024 0.00000 -0.00122 -0.00124 2.12225 A11 2.05583 0.00037 0.00000 0.00586 0.00585 2.06168 A12 2.01835 -0.00009 0.00000 -0.00075 -0.00077 2.01758 A13 2.20823 0.00035 0.00000 -0.00092 -0.00094 2.20729 A14 1.94075 -0.00004 0.00000 0.00092 0.00090 1.94166 A15 2.13236 -0.00031 0.00000 0.00057 0.00056 2.13292 A16 2.02819 0.00086 0.00000 0.00612 0.00612 2.03431 A17 1.76906 0.00229 0.00000 0.01964 0.01965 1.78870 A18 1.91070 -0.00047 0.00000 -0.01508 -0.01508 1.89562 A19 1.92589 -0.00136 0.00000 -0.00109 -0.00112 1.92477 A20 1.95133 -0.00015 0.00000 0.00133 0.00137 1.95270 A21 1.96238 -0.00034 0.00000 -0.00436 -0.00438 1.95799 A22 1.93748 0.00013 0.00000 0.00036 0.00032 1.93780 A23 2.09970 -0.00002 0.00000 -0.00362 -0.00362 2.09608 A24 2.18818 -0.00005 0.00000 0.00253 0.00253 2.19071 A25 1.99508 0.00006 0.00000 0.00102 0.00102 1.99610 A26 2.11429 0.00091 0.00000 0.00142 0.00142 2.11571 A27 1.92961 -0.00012 0.00000 0.00102 0.00102 1.93063 A28 1.92487 0.00042 0.00000 -0.00098 -0.00098 1.92389 A29 1.77732 0.00001 0.00000 0.00029 0.00029 1.77761 A30 1.96831 -0.00012 0.00000 -0.00048 -0.00048 1.96784 A31 1.93335 -0.00005 0.00000 -0.00004 -0.00004 1.93331 A32 1.92133 -0.00011 0.00000 0.00026 0.00026 1.92159 D1 -1.14396 0.00007 0.00000 -0.01605 -0.01605 -1.16002 D2 2.09736 -0.00028 0.00000 -0.01175 -0.01174 2.08561 D3 2.37265 0.00039 0.00000 -0.00612 -0.00612 2.36653 D4 -0.66922 0.00004 0.00000 -0.00182 -0.00181 -0.67103 D5 2.85199 0.00020 0.00000 0.01733 0.01732 2.86931 D6 -0.35406 0.00039 0.00000 0.02718 0.02718 -0.32688 D7 -0.64115 -0.00006 0.00000 0.00853 0.00854 -0.63262 D8 2.43598 0.00013 0.00000 0.01839 0.01839 2.45437 D9 -0.35019 -0.00126 0.00000 0.00055 0.00054 -0.34965 D10 2.68642 -0.00049 0.00000 -0.00332 -0.00332 2.68309 D11 2.68585 -0.00084 0.00000 -0.00362 -0.00362 2.68223 D12 -0.56073 -0.00007 0.00000 -0.00749 -0.00748 -0.56821 D13 -1.05452 0.00075 0.00000 0.00109 0.00108 -1.05343 D14 2.53849 0.00066 0.00000 -0.00848 -0.00849 2.53000 D15 2.18554 0.00007 0.00000 0.00510 0.00510 2.19065 D16 -0.50464 -0.00002 0.00000 -0.00447 -0.00446 -0.50910 D17 -2.97485 -0.00077 0.00000 -0.01203 -0.01203 -2.98687 D18 0.19126 -0.00027 0.00000 -0.00852 -0.00852 0.18274 D19 0.59123 -0.00080 0.00000 -0.02077 -0.02077 0.57045 D20 -2.52585 -0.00030 0.00000 -0.01727 -0.01727 -2.54312 D21 3.06687 0.00058 0.00000 0.03718 0.03718 3.10405 D22 -0.13592 0.00078 0.00000 0.04648 0.04648 -0.08944 D23 3.11080 -0.00031 0.00000 -0.16040 -0.16034 2.95046 D24 -1.10905 0.00049 0.00000 -0.15519 -0.15526 -1.26431 D25 1.02829 -0.00055 0.00000 -0.16547 -0.16545 0.86284 D26 0.08232 -0.00038 0.00000 -0.00372 -0.00372 0.07860 D27 -3.08120 -0.00083 0.00000 -0.00683 -0.00683 -3.08803 D28 -1.11600 0.00001 0.00000 0.01882 0.01882 -1.09719 D29 1.07283 0.00007 0.00000 0.01823 0.01823 1.09107 D30 3.11208 0.00012 0.00000 0.01827 0.01827 3.13035 Item Value Threshold Converged? Maximum Force 0.004517 0.000450 NO RMS Force 0.000893 0.000300 NO Maximum Displacement 0.296061 0.001800 NO RMS Displacement 0.059376 0.001200 NO Predicted change in Energy=-1.256925D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.231112 1.314504 0.025558 2 6 0 -2.305019 2.568837 -0.646225 3 6 0 -1.166988 2.583679 -1.437384 4 6 0 -0.321615 1.614428 -0.822397 5 6 0 -2.340531 -0.009029 -0.627546 6 1 0 -2.445721 1.263162 1.099472 7 1 0 -3.033141 3.340562 -0.468795 8 1 0 -0.967088 3.101791 -2.362870 9 8 0 -2.025110 -1.079212 -0.147527 10 8 0 -2.923671 0.093854 -1.864834 11 6 0 -3.044489 -1.137986 -2.632152 12 1 0 -3.701899 -0.840196 -3.456133 13 1 0 -2.049636 -1.427334 -2.987767 14 1 0 -3.486236 -1.927470 -2.015451 15 1 0 0.013376 1.721127 0.211106 16 6 0 0.552164 0.787301 -1.699840 17 8 0 1.247486 -0.281400 -1.173797 18 8 0 0.747154 0.978231 -2.878839 19 6 0 1.074524 -0.682730 0.204200 20 1 0 1.392616 0.113504 0.879104 21 1 0 0.036581 -1.000126 0.380389 22 1 0 1.750888 -1.546697 0.274323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424817 0.000000 3 C 2.209833 1.386098 0.000000 4 C 2.110725 2.208127 1.425592 0.000000 5 C 1.479952 2.578178 2.958914 2.597999 0.000000 6 H 1.096350 2.184500 3.132819 2.885964 2.147586 7 H 2.234400 1.075733 2.234628 3.233720 3.424131 8 H 3.239867 2.240752 1.079317 2.236502 3.817708 9 O 2.408790 3.692602 3.977043 3.257766 1.214578 10 O 2.354402 2.827239 3.076992 3.188968 1.371685 11 C 3.706712 4.269807 4.336273 4.273762 2.405940 12 H 4.350646 4.633396 4.714238 4.938428 3.247317 13 H 4.078081 4.638688 4.389873 4.114268 2.768909 14 H 4.031309 4.846321 5.105246 4.897269 2.630463 15 H 2.288558 2.613156 2.203355 1.091665 3.039351 16 C 3.316861 3.528097 2.500268 1.489139 3.186164 17 O 4.010737 4.585028 3.756040 2.485905 3.639567 18 O 4.173568 4.102481 2.884301 2.403324 3.946745 19 C 3.866276 4.766259 4.288193 2.877506 3.578866 20 H 3.911822 4.693378 4.244932 2.843671 4.027579 21 H 3.259732 4.390276 4.194822 2.900153 2.765659 22 H 4.909652 5.851104 5.338909 3.935832 4.462903 6 7 8 9 10 6 H 0.000000 7 H 2.668354 0.000000 8 H 4.189835 2.813024 0.000000 9 O 2.686752 4.544638 4.848498 0.000000 10 O 3.222240 3.535820 3.622698 2.265533 0.000000 11 C 4.477617 4.973694 4.729039 2.686252 1.456297 12 H 5.172585 5.181714 4.920739 3.716938 2.002578 13 H 4.909295 5.481363 4.698444 2.861601 2.083010 14 H 4.578816 5.509047 5.635625 2.518645 2.103548 15 H 2.654446 3.516547 3.081054 3.482232 3.947631 16 C 4.129152 4.570451 2.846858 3.540605 3.548171 17 O 4.603608 5.651496 4.214761 3.521310 4.244632 18 O 5.109069 5.067499 2.777473 4.402111 3.909640 19 C 4.120696 5.789017 5.008057 3.144622 4.568321 20 H 4.012867 5.640750 5.000846 3.762631 5.114677 21 H 3.435313 5.383853 5.035726 2.129676 3.873101 22 H 5.117392 6.879277 5.995884 3.828141 5.396193 11 12 13 14 15 11 C 0.000000 12 H 1.095359 0.000000 13 H 1.095408 1.814958 0.000000 14 H 1.094872 1.817757 1.805369 0.000000 15 H 5.060552 5.814834 4.939800 5.524229 0.000000 16 C 4.184716 4.881635 3.651401 4.876296 2.194092 17 O 4.613197 5.478843 3.933785 5.081934 2.729671 18 O 4.349227 4.840869 3.690615 5.206738 3.261608 19 C 5.021795 6.019723 4.528076 5.222717 2.627663 20 H 5.795088 6.757063 5.401479 6.028866 2.221031 21 H 4.311311 5.359171 3.984882 4.360076 2.726612 22 H 5.622302 6.644421 5.009936 5.728483 3.701570 16 17 18 19 20 16 C 0.000000 17 O 1.379244 0.000000 18 O 1.210171 2.178111 0.000000 19 C 2.461548 1.445635 3.517256 0.000000 20 H 2.794873 2.095571 3.909797 1.091176 0.000000 21 H 2.790711 2.097225 3.878321 1.099595 1.824203 22 H 3.283566 1.987824 4.162352 1.099465 1.802883 21 22 21 H 0.000000 22 H 1.802453 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 1.064313 0.890124 -1.236926 2 6 0 1.156668 2.134786 -0.549619 3 6 0 0.081548 2.106114 0.324774 4 6 0 -0.782811 1.124774 -0.242825 5 6 0 1.256400 -0.440546 -0.618317 6 1 0 1.198545 0.862198 -2.324669 7 1 0 1.849414 2.928568 -0.766915 8 1 0 -0.061122 2.603411 1.272015 9 8 0 0.933066 -1.510774 -1.092939 10 8 0 1.928392 -0.342396 0.573452 11 6 0 2.138120 -1.582988 1.306765 12 1 0 2.848000 -1.281249 2.084477 13 1 0 1.180628 -1.904709 1.730585 14 1 0 2.552081 -2.350109 0.644266 15 1 0 -1.197415 1.239410 -1.246166 16 6 0 -1.566537 0.260217 0.682296 17 8 0 -2.272076 -0.817961 0.190298 18 8 0 -1.676846 0.426463 1.875908 19 6 0 -2.193369 -1.191825 -1.203936 20 1 0 -2.581663 -0.393431 -1.838333 21 1 0 -1.163916 -1.478340 -1.463254 22 1 0 -2.850841 -2.072350 -1.239031 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1320000 0.8218495 0.7126212 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.4765427266 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_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999936 -0.004173 -0.009653 -0.004055 Ang= -1.29 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) = -0.142851012125 A.U. after 15 cycles NFock= 14 Conv=0.28D-08 -V/T= 0.9964 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 0.000252950 -0.000087239 0.000046714 2 6 0.000233242 0.000027642 -0.000661644 3 6 -0.000397961 0.000352578 0.000366032 4 6 -0.000276746 -0.000220889 0.000271868 5 6 0.000133694 -0.000295867 -0.000115686 6 1 -0.000015037 -0.000002275 0.000003294 7 1 0.000099540 0.000042169 0.000139639 8 1 -0.000031408 -0.000112933 -0.000063934 9 8 -0.000081183 0.000070627 -0.000021885 10 8 -0.000300967 0.000217829 -0.000238464 11 6 0.000232116 -0.000216774 0.000311857 12 1 0.000062851 0.000212252 0.000162116 13 1 -0.000048914 -0.000012868 -0.000068335 14 1 0.000044201 -0.000031268 -0.000028371 15 1 0.000072114 0.000076756 -0.000026091 16 6 0.000082305 0.000013617 -0.000019663 17 8 0.000039329 0.000009368 -0.000007616 18 8 -0.000001294 -0.000030780 -0.000002049 19 6 -0.000101032 -0.000030060 -0.000002996 20 1 0.000006251 -0.000004011 0.000003229 21 1 -0.000001639 0.000027677 -0.000039596 22 1 -0.000002412 -0.000005551 -0.000008418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000661644 RMS 0.000168660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000770770 RMS 0.000178103 Search for a saddle point. Step number 26 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 6 7 8 15 16 17 18 19 20 21 22 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.11242 -0.00001 0.00246 0.00405 0.00649 Eigenvalues --- 0.01535 0.02004 0.02514 0.02822 0.04285 Eigenvalues --- 0.05244 0.05406 0.05488 0.06003 0.06023 Eigenvalues --- 0.06036 0.06101 0.06405 0.08868 0.09178 Eigenvalues --- 0.10152 0.11049 0.11311 0.11348 0.11628 Eigenvalues --- 0.13920 0.14128 0.14348 0.14552 0.14881 Eigenvalues --- 0.15124 0.15430 0.16401 0.17763 0.18917 Eigenvalues --- 0.21734 0.24235 0.25356 0.25763 0.25852 Eigenvalues --- 0.26146 0.26236 0.26697 0.27155 0.27277 Eigenvalues --- 0.27686 0.28430 0.30920 0.35688 0.36352 Eigenvalues --- 0.37329 0.39593 0.40767 0.50759 0.51213 Eigenvalues --- 0.65179 0.71148 0.89815 0.92053 1.25665 Eigenvectors required to have negative eigenvalues: D2 D1 D15 A4 D4 1 0.39231 0.34735 0.30947 0.26167 0.25888 D13 A7 D3 D16 R4 1 0.24955 0.24514 0.21393 0.20506 0.19093 RFO step: Lambda0=2.293223767D-06 Lambda=-1.23243523D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10360661 RMS(Int)= 0.07325026 Iteration 2 RMS(Cart)= 0.07946545 RMS(Int)= 0.03429758 Iteration 3 RMS(Cart)= 0.06666658 RMS(Int)= 0.00546660 Iteration 4 RMS(Cart)= 0.00563818 RMS(Int)= 0.00006556 Iteration 5 RMS(Cart)= 0.00002460 RMS(Int)= 0.00006315 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006315 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69251 0.00017 0.00000 -0.00011 -0.00011 2.69240 R2 2.79670 0.00005 0.00000 0.00075 0.00075 2.79745 R3 2.07180 0.00001 0.00000 -0.00071 -0.00071 2.07109 R4 2.61935 -0.00077 0.00000 -0.00507 -0.00507 2.61427 R5 2.03284 -0.00001 0.00000 0.00084 0.00084 2.03368 R6 2.69398 0.00008 0.00000 0.00034 0.00034 2.69432 R7 2.03961 -0.00001 0.00000 0.00060 0.00060 2.04022 R8 2.06295 0.00000 0.00000 -0.00089 -0.00089 2.06205 R9 2.81406 0.00007 0.00000 0.00327 0.00327 2.81733 R10 2.29522 -0.00009 0.00000 0.00038 0.00038 2.29560 R11 2.59211 -0.00011 0.00000 -0.00128 -0.00128 2.59083 R12 2.75200 -0.00018 0.00000 0.00037 0.00037 2.75237 R13 2.06993 -0.00010 0.00000 -0.00184 -0.00184 2.06808 R14 2.07002 -0.00002 0.00000 -0.00011 -0.00011 2.06991 R15 2.06901 -0.00001 0.00000 0.00372 0.00372 2.07273 R16 2.60639 -0.00005 0.00000 -0.00181 -0.00181 2.60459 R17 2.28689 0.00000 0.00000 0.00083 0.00083 2.28772 R18 2.73185 -0.00003 0.00000 0.00054 0.00054 2.73239 R19 2.06202 0.00000 0.00000 -0.00012 -0.00012 2.06191 R20 2.07793 -0.00001 0.00000 -0.00008 -0.00008 2.07785 R21 2.07769 0.00000 0.00000 -0.00041 -0.00041 2.07728 A1 2.18389 0.00009 0.00000 -0.00214 -0.00214 2.18175 A2 2.08623 -0.00003 0.00000 0.00161 0.00160 2.08783 A3 1.95618 -0.00004 0.00000 0.00248 0.00247 1.95866 A4 1.80900 -0.00054 0.00000 0.00435 0.00423 1.81323 A5 2.20049 0.00023 0.00000 -0.00524 -0.00536 2.19514 A6 2.26814 0.00029 0.00000 -0.00196 -0.00209 2.26606 A7 1.80633 -0.00062 0.00000 0.00019 0.00016 1.80649 A8 2.27396 0.00033 0.00000 0.00178 0.00175 2.27571 A9 2.19747 0.00027 0.00000 -0.00340 -0.00343 2.19404 A10 2.12225 0.00001 0.00000 -0.00068 -0.00072 2.12152 A11 2.06168 0.00002 0.00000 -0.00424 -0.00428 2.05740 A12 2.01758 -0.00003 0.00000 -0.00127 -0.00131 2.01627 A13 2.20729 -0.00001 0.00000 0.00204 0.00202 2.20931 A14 1.94166 0.00005 0.00000 -0.00650 -0.00652 1.93513 A15 2.13292 -0.00004 0.00000 0.00385 0.00383 2.13675 A16 2.03431 -0.00056 0.00000 0.00233 0.00233 2.03664 A17 1.78870 -0.00045 0.00000 0.00634 0.00619 1.79489 A18 1.89562 0.00014 0.00000 -0.04076 -0.04070 1.85492 A19 1.92477 0.00014 0.00000 0.03189 0.03188 1.95665 A20 1.95270 0.00004 0.00000 0.00073 0.00063 1.95332 A21 1.95799 0.00012 0.00000 -0.00303 -0.00324 1.95475 A22 1.93780 0.00000 0.00000 0.00421 0.00438 1.94218 A23 2.09608 -0.00007 0.00000 0.00274 0.00274 2.09882 A24 2.19071 0.00006 0.00000 -0.00296 -0.00296 2.18774 A25 1.99610 0.00001 0.00000 0.00011 0.00011 1.99620 A26 2.11571 -0.00017 0.00000 -0.00304 -0.00304 2.11268 A27 1.93063 0.00002 0.00000 0.00002 0.00002 1.93065 A28 1.92389 -0.00007 0.00000 -0.00204 -0.00204 1.92185 A29 1.77761 0.00000 0.00000 0.00002 0.00002 1.77763 A30 1.96784 0.00002 0.00000 -0.00062 -0.00062 1.96721 A31 1.93331 0.00001 0.00000 0.00081 0.00081 1.93412 A32 1.92159 0.00002 0.00000 0.00189 0.00189 1.92348 D1 -1.16002 -0.00004 0.00000 0.01639 0.01641 -1.14361 D2 2.08561 0.00014 0.00000 0.04298 0.04296 2.12857 D3 2.36653 -0.00009 0.00000 0.00946 0.00948 2.37601 D4 -0.67103 0.00009 0.00000 0.03605 0.03603 -0.63500 D5 2.86931 -0.00003 0.00000 -0.07028 -0.07028 2.79903 D6 -0.32688 -0.00008 0.00000 -0.08267 -0.08267 -0.40956 D7 -0.63262 0.00002 0.00000 -0.06387 -0.06387 -0.69649 D8 2.45437 -0.00003 0.00000 -0.07627 -0.07626 2.37811 D9 -0.34965 0.00026 0.00000 -0.00051 -0.00048 -0.35013 D10 2.68309 0.00006 0.00000 -0.01500 -0.01500 2.66809 D11 2.68223 0.00006 0.00000 -0.02879 -0.02879 2.65344 D12 -0.56821 -0.00014 0.00000 -0.04329 -0.04331 -0.61152 D13 -1.05343 -0.00009 0.00000 -0.00236 -0.00234 -1.05578 D14 2.53000 -0.00009 0.00000 0.01381 0.01382 2.54382 D15 2.19065 0.00009 0.00000 0.01087 0.01086 2.20150 D16 -0.50910 0.00008 0.00000 0.02704 0.02702 -0.48208 D17 -2.98687 0.00016 0.00000 -0.03736 -0.03735 -3.02423 D18 0.18274 0.00007 0.00000 -0.03237 -0.03237 0.15037 D19 0.57045 0.00015 0.00000 -0.02235 -0.02236 0.54809 D20 -2.54312 0.00005 0.00000 -0.01737 -0.01738 -2.56049 D21 3.10405 -0.00008 0.00000 -0.03918 -0.03918 3.06487 D22 -0.08944 -0.00013 0.00000 -0.05101 -0.05101 -0.14045 D23 2.95046 -0.00003 0.00000 -0.55054 -0.55045 2.40001 D24 -1.26431 -0.00015 0.00000 -0.56423 -0.56400 -1.82831 D25 0.86284 0.00002 0.00000 -0.56533 -0.56565 0.29719 D26 0.07860 0.00008 0.00000 0.07230 0.07231 0.15091 D27 -3.08803 0.00017 0.00000 0.06779 0.06779 -3.02024 D28 -1.09719 -0.00001 0.00000 -0.03227 -0.03227 -1.12946 D29 1.09107 -0.00003 0.00000 -0.03454 -0.03454 1.05653 D30 3.13035 -0.00003 0.00000 -0.03322 -0.03322 3.09713 Item Value Threshold Converged? Maximum Force 0.000771 0.000450 NO RMS Force 0.000178 0.000300 YES Maximum Displacement 1.186289 0.001800 NO RMS Displacement 0.237079 0.001200 NO Predicted change in Energy=-1.216519D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.247804 1.337837 -0.000999 2 6 0 -2.283134 2.584803 -0.689304 3 6 0 -1.129648 2.575400 -1.452989 4 6 0 -0.311975 1.600914 -0.809087 5 6 0 -2.345149 0.008871 -0.645826 6 1 0 -2.497752 1.300422 1.065437 7 1 0 -2.990652 3.377605 -0.518900 8 1 0 -0.903845 3.070809 -2.385297 9 8 0 -1.996645 -1.053549 -0.170958 10 8 0 -2.974471 0.100134 -1.860440 11 6 0 -3.050969 -1.120740 -2.651002 12 1 0 -4.075405 -1.097843 -3.035294 13 1 0 -2.311365 -1.014727 -3.451961 14 1 0 -2.858479 -2.016112 -2.047416 15 1 0 0.002411 1.715516 0.229531 16 6 0 0.581769 0.766898 -1.662508 17 8 0 1.288653 -0.280376 -1.111864 18 8 0 0.785597 0.941294 -2.843022 19 6 0 1.045576 -0.711571 0.246688 20 1 0 1.316748 0.074166 0.953520 21 1 0 0.002494 -1.041169 0.357880 22 1 0 1.726580 -1.569784 0.336406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424759 0.000000 3 C 2.211360 1.383413 0.000000 4 C 2.114155 2.206321 1.425771 0.000000 5 C 1.480347 2.577045 2.952291 2.587479 0.000000 6 H 1.095974 2.185135 3.136837 2.895127 2.149375 7 H 2.231748 1.076175 2.231454 3.227406 3.432369 8 H 3.239490 2.239426 1.079636 2.235025 3.805072 9 O 2.410538 3.686240 3.945194 3.208036 1.214780 10 O 2.348931 2.832506 3.113894 3.232116 1.371008 11 C 3.702998 4.262497 4.334531 4.278100 2.407267 12 H 4.298792 4.719935 4.967282 5.138355 3.150899 13 H 4.177049 4.537586 4.275670 4.221839 2.987188 14 H 3.976144 4.831554 4.942083 4.593585 2.515655 15 H 2.293306 2.612209 2.202687 1.091191 3.031488 16 C 3.330626 3.529812 2.498705 1.490868 3.189842 17 O 4.044646 4.598421 3.757660 2.488561 3.674965 18 O 4.175628 4.093499 2.875875 2.403467 3.936833 19 C 3.886872 4.777288 4.292398 2.881874 3.579473 20 H 3.900513 4.686291 4.246447 2.844378 3.996456 21 H 3.294284 4.412297 4.200067 2.905392 2.760695 22 H 4.935973 5.864340 5.342520 3.939694 4.476148 6 7 8 9 10 6 H 0.000000 7 H 2.658527 0.000000 8 H 4.193134 2.816438 0.000000 9 O 2.705728 4.554585 4.807061 0.000000 10 O 3.198236 3.541442 3.658945 2.267483 0.000000 11 C 4.469899 4.978414 4.716971 2.695687 1.456493 12 H 5.005663 5.247720 5.278158 3.539439 2.006860 13 H 5.079522 5.325116 4.450897 3.296291 2.053183 14 H 4.562826 5.607675 5.459993 2.278240 2.127654 15 H 2.668681 3.504442 3.081467 3.438654 3.979858 16 C 4.148467 4.570101 2.835044 3.490983 3.623616 17 O 4.645043 5.660820 4.202275 3.503753 4.345041 18 O 5.117168 5.059368 2.756548 4.342833 3.976321 19 C 4.156157 5.796432 5.003397 3.089739 4.610817 20 H 4.008322 5.624449 5.005856 3.676244 5.131629 21 H 3.497844 5.408625 5.025418 2.067941 3.884049 22 H 5.158929 6.889157 5.988480 3.792930 5.451113 11 12 13 14 15 11 C 0.000000 12 H 1.094383 0.000000 13 H 1.095349 1.814486 0.000000 14 H 1.096841 1.816599 1.809656 0.000000 15 H 5.066058 5.933183 5.134313 5.224388 0.000000 16 C 4.211541 5.201064 3.840124 4.441689 2.194389 17 O 4.680542 5.756818 4.356082 4.592030 2.727150 18 O 4.359828 5.274884 3.713220 4.760098 3.263951 19 C 5.034452 6.094675 5.004094 4.712365 2.641826 20 H 5.787688 6.808786 5.810092 5.550442 2.223887 21 H 4.287580 5.305290 4.457526 3.862788 2.759671 22 H 5.652541 6.727118 5.564604 5.186963 3.711789 16 17 18 19 20 16 C 0.000000 17 O 1.378287 0.000000 18 O 1.210609 2.177716 0.000000 19 C 2.458865 1.445918 3.513667 0.000000 20 H 2.804224 2.095782 3.930364 1.091114 0.000000 21 H 2.772477 2.095986 3.845670 1.099553 1.823739 22 H 3.281208 1.987924 4.159293 1.099247 1.803153 21 22 21 H 0.000000 22 H 1.803432 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 1.077243 0.885752 -1.238653 2 6 0 1.168389 2.126345 -0.543988 3 6 0 0.094720 2.098392 0.327957 4 6 0 -0.773104 1.122213 -0.243689 5 6 0 1.248435 -0.448326 -0.620302 6 1 0 1.222669 0.861001 -2.324654 7 1 0 1.849024 2.927594 -0.773964 8 1 0 -0.043724 2.582615 1.282930 9 8 0 0.864740 -1.509485 -1.070203 10 8 0 1.992013 -0.362595 0.528351 11 6 0 2.155676 -1.590191 1.294898 12 1 0 3.212375 -1.561010 1.578114 13 1 0 1.496527 -1.499068 2.164959 14 1 0 1.913277 -2.481565 0.703497 15 1 0 -1.187945 1.243705 -1.245610 16 6 0 -1.572328 0.271391 0.683690 17 8 0 -2.320190 -0.777385 0.193336 18 8 0 -1.661966 0.432467 1.880182 19 6 0 -2.206547 -1.193145 -1.186848 20 1 0 -2.552008 -0.403342 -1.855726 21 1 0 -1.176367 -1.511493 -1.402255 22 1 0 -2.885507 -2.057045 -1.219011 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1411490 0.8154269 0.7068430 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.2808293158 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_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.001340 -0.005745 0.005203 Ang= 0.90 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) = -0.142537181766 A.U. after 16 cycles NFock= 15 Conv=0.41D-08 -V/T= 0.9964 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 -0.001059984 0.000874282 -0.000481608 2 6 -0.002707013 -0.000393994 0.003994046 3 6 0.003186054 -0.001920263 -0.001804073 4 6 0.001960462 0.001430321 -0.002027259 5 6 -0.000850903 0.001316954 0.000780659 6 1 0.000057011 -0.000045274 0.000028658 7 1 -0.000429564 -0.000126571 -0.000521199 8 1 -0.000012663 0.000277641 0.000086630 9 8 -0.000187914 -0.000381411 -0.000042173 10 8 0.002648996 -0.000832963 0.000634875 11 6 -0.002033807 0.000797482 -0.001128066 12 1 -0.000383893 -0.001403165 -0.000869238 13 1 0.000349094 0.000178384 0.000242633 14 1 -0.000201922 0.000355278 0.000239038 15 1 -0.000319495 -0.000476476 0.000239710 16 6 -0.000717878 -0.000005199 -0.000190621 17 8 -0.000227977 -0.000226615 0.000169789 18 8 0.000156497 0.000417604 0.000193102 19 6 0.000730445 0.000325206 0.000082744 20 1 0.000012960 0.000012653 -0.000041684 21 1 0.000059361 -0.000176088 0.000369823 22 1 -0.000027867 0.000002215 0.000044214 ------------------------------------------------------------------- Cartesian Forces: Max 0.003994046 RMS 0.001073491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005592980 RMS 0.001318810 Search for a saddle point. Step number 27 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 19 23 24 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.11037 0.00038 0.00206 0.00377 0.00647 Eigenvalues --- 0.01516 0.02013 0.02522 0.02830 0.04288 Eigenvalues --- 0.05245 0.05372 0.05495 0.06002 0.06023 Eigenvalues --- 0.06035 0.06103 0.06429 0.08834 0.09196 Eigenvalues --- 0.10103 0.11052 0.11310 0.11342 0.11603 Eigenvalues --- 0.13920 0.14127 0.14319 0.14552 0.14866 Eigenvalues --- 0.15118 0.15422 0.16411 0.17766 0.18918 Eigenvalues --- 0.21744 0.24234 0.25356 0.25756 0.25846 Eigenvalues --- 0.26146 0.26227 0.26697 0.27156 0.27276 Eigenvalues --- 0.27687 0.28390 0.30910 0.35647 0.36349 Eigenvalues --- 0.37323 0.39590 0.40767 0.50734 0.51214 Eigenvalues --- 0.65165 0.71150 0.89814 0.92053 1.25562 Eigenvectors required to have negative eigenvalues: D2 D1 D15 A4 D4 1 -0.38986 -0.34583 -0.31198 -0.26085 -0.25893 D13 A7 D3 D16 R4 1 -0.25142 -0.24507 -0.21490 -0.20740 -0.19064 RFO step: Lambda0=1.339759700D-04 Lambda=-6.45723364D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09212840 RMS(Int)= 0.00987144 Iteration 2 RMS(Cart)= 0.01193934 RMS(Int)= 0.00011408 Iteration 3 RMS(Cart)= 0.00018281 RMS(Int)= 0.00001594 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00001594 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69240 -0.00108 0.00000 0.00029 0.00029 2.69269 R2 2.79745 0.00008 0.00000 -0.00007 -0.00007 2.79738 R3 2.07109 0.00002 0.00000 0.00066 0.00066 2.07175 R4 2.61427 0.00559 0.00000 0.00575 0.00575 2.62002 R5 2.03368 0.00011 0.00000 -0.00104 -0.00104 2.03264 R6 2.69432 -0.00048 0.00000 -0.00016 -0.00016 2.69416 R7 2.04022 0.00005 0.00000 -0.00072 -0.00072 2.03949 R8 2.06205 0.00009 0.00000 0.00114 0.00114 2.06319 R9 2.81733 -0.00056 0.00000 -0.00294 -0.00294 2.81439 R10 2.29560 0.00026 0.00000 -0.00002 -0.00002 2.29558 R11 2.59083 0.00055 0.00000 0.00007 0.00007 2.59090 R12 2.75237 0.00100 0.00000 -0.00007 -0.00007 2.75231 R13 2.06808 0.00064 0.00000 0.00070 0.00070 2.06878 R14 2.06991 0.00008 0.00000 0.00057 0.00057 2.07048 R15 2.07273 -0.00019 0.00000 -0.00118 -0.00118 2.07155 R16 2.60459 0.00058 0.00000 0.00170 0.00170 2.60628 R17 2.28772 -0.00010 0.00000 -0.00085 -0.00085 2.28687 R18 2.73239 0.00025 0.00000 -0.00049 -0.00049 2.73190 R19 2.06191 -0.00001 0.00000 0.00020 0.00020 2.06211 R20 2.07785 0.00003 0.00000 -0.00006 -0.00006 2.07779 R21 2.07728 -0.00002 0.00000 0.00045 0.00045 2.07772 A1 2.18175 -0.00068 0.00000 0.00027 0.00026 2.18200 A2 2.08783 0.00019 0.00000 -0.00077 -0.00079 2.08704 A3 1.95866 0.00020 0.00000 -0.00299 -0.00301 1.95565 A4 1.81323 0.00440 0.00000 -0.00602 -0.00606 1.80717 A5 2.19514 -0.00193 0.00000 0.00583 0.00579 2.20093 A6 2.26606 -0.00229 0.00000 0.00225 0.00220 2.26826 A7 1.80649 0.00494 0.00000 -0.00164 -0.00164 1.80485 A8 2.27571 -0.00260 0.00000 -0.00188 -0.00188 2.27383 A9 2.19404 -0.00217 0.00000 0.00407 0.00407 2.19811 A10 2.12152 -0.00010 0.00000 -0.00050 -0.00053 2.12100 A11 2.05740 -0.00004 0.00000 0.00538 0.00535 2.06276 A12 2.01627 0.00002 0.00000 0.00016 0.00013 2.01640 A13 2.20931 0.00042 0.00000 -0.00280 -0.00282 2.20649 A14 1.93513 -0.00029 0.00000 0.00469 0.00467 1.93980 A15 2.13675 -0.00013 0.00000 -0.00119 -0.00121 2.13554 A16 2.03664 0.00284 0.00000 0.00505 0.00505 2.04169 A17 1.79489 0.00280 0.00000 0.00881 0.00879 1.80368 A18 1.85492 -0.00075 0.00000 0.00978 0.00976 1.86468 A19 1.95665 -0.00104 0.00000 -0.01461 -0.01461 1.94205 A20 1.95332 -0.00022 0.00000 0.00063 0.00058 1.95390 A21 1.95475 -0.00070 0.00000 -0.00189 -0.00189 1.95287 A22 1.94218 0.00005 0.00000 -0.00176 -0.00175 1.94043 A23 2.09882 0.00033 0.00000 -0.00328 -0.00328 2.09554 A24 2.18774 -0.00042 0.00000 0.00287 0.00287 2.19061 A25 1.99620 0.00006 0.00000 0.00045 0.00045 1.99665 A26 2.11268 0.00137 0.00000 0.00271 0.00271 2.11538 A27 1.93065 -0.00020 0.00000 -0.00140 -0.00140 1.92924 A28 1.92185 0.00068 0.00000 0.00348 0.00347 1.92532 A29 1.77763 -0.00003 0.00000 -0.00017 -0.00017 1.77746 A30 1.96721 -0.00015 0.00000 0.00096 0.00096 1.96817 A31 1.93412 -0.00007 0.00000 -0.00068 -0.00068 1.93344 A32 1.92348 -0.00022 0.00000 -0.00229 -0.00229 1.92119 D1 -1.14361 -0.00014 0.00000 -0.01831 -0.01830 -1.16190 D2 2.12857 -0.00141 0.00000 -0.03352 -0.03353 2.09504 D3 2.37601 0.00075 0.00000 -0.00611 -0.00610 2.36991 D4 -0.63500 -0.00052 0.00000 -0.02132 -0.02133 -0.65633 D5 2.79903 0.00095 0.00000 0.06963 0.06963 2.86866 D6 -0.40956 0.00100 0.00000 0.08125 0.08125 -0.32831 D7 -0.69649 0.00013 0.00000 0.05857 0.05858 -0.63791 D8 2.37811 0.00018 0.00000 0.07020 0.07020 2.44831 D9 -0.35013 -0.00242 0.00000 -0.00109 -0.00107 -0.35121 D10 2.66809 -0.00092 0.00000 0.00417 0.00418 2.67227 D11 2.65344 -0.00100 0.00000 0.01533 0.01532 2.66876 D12 -0.61152 0.00050 0.00000 0.02058 0.02057 -0.59095 D13 -1.05578 0.00061 0.00000 0.00112 0.00113 -1.05465 D14 2.54382 0.00089 0.00000 -0.01134 -0.01133 2.53249 D15 2.20150 -0.00072 0.00000 -0.00328 -0.00329 2.19822 D16 -0.48208 -0.00044 0.00000 -0.01574 -0.01575 -0.49783 D17 -3.02423 -0.00139 0.00000 0.02606 0.02606 -2.99816 D18 0.15037 -0.00049 0.00000 0.02436 0.02436 0.17474 D19 0.54809 -0.00110 0.00000 0.01462 0.01462 0.56271 D20 -2.56049 -0.00020 0.00000 0.01292 0.01292 -2.54757 D21 3.06487 0.00068 0.00000 0.03604 0.03604 3.10091 D22 -0.14045 0.00075 0.00000 0.04701 0.04702 -0.09343 D23 2.40001 0.00014 0.00000 0.16721 0.16715 2.56716 D24 -1.82831 0.00085 0.00000 0.17590 0.17596 -1.65235 D25 0.29719 -0.00020 0.00000 0.17148 0.17148 0.46867 D26 0.15091 -0.00081 0.00000 -0.05518 -0.05518 0.09573 D27 -3.02024 -0.00163 0.00000 -0.05360 -0.05360 -3.07384 D28 -1.12946 -0.00006 0.00000 0.01008 0.01008 -1.11937 D29 1.05653 0.00010 0.00000 0.01282 0.01282 1.06935 D30 3.09713 0.00012 0.00000 0.01157 0.01157 3.10870 Item Value Threshold Converged? Maximum Force 0.005593 0.000450 NO RMS Force 0.001319 0.000300 NO Maximum Displacement 0.473263 0.001800 NO RMS Displacement 0.097209 0.001200 NO Predicted change in Energy=-2.952121D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.231265 1.320977 0.011863 2 6 0 -2.293083 2.573401 -0.664884 3 6 0 -1.148063 2.576876 -1.446659 4 6 0 -0.315209 1.605719 -0.817540 5 6 0 -2.345625 -0.003259 -0.639776 6 1 0 -2.457310 1.273215 1.083567 7 1 0 -3.012074 3.353905 -0.489276 8 1 0 -0.940026 3.082460 -2.377192 9 8 0 -2.039346 -1.074336 -0.155365 10 8 0 -2.922191 0.103586 -1.879099 11 6 0 -3.048868 -1.121342 -2.656773 12 1 0 -3.974000 -0.967529 -3.221533 13 1 0 -2.172570 -1.173077 -3.312424 14 1 0 -3.108919 -2.001283 -2.005785 15 1 0 0.010975 1.718426 0.218276 16 6 0 0.564157 0.768448 -1.679947 17 8 0 1.256928 -0.292995 -1.136292 18 8 0 0.768084 0.947033 -2.859357 19 6 0 1.060148 -0.689722 0.239867 20 1 0 1.380780 0.103939 0.916668 21 1 0 0.016137 -0.993055 0.404106 22 1 0 1.723871 -1.562587 0.320148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424912 0.000000 3 C 2.208596 1.386454 0.000000 4 C 2.107192 2.207192 1.425686 0.000000 5 C 1.480308 2.577317 2.956740 2.596728 0.000000 6 H 1.096324 2.185070 3.133002 2.883290 2.147503 7 H 2.234637 1.075627 2.234926 3.230633 3.425982 8 H 3.236929 2.240961 1.079253 2.236890 3.809985 9 O 2.408801 3.691880 3.974063 3.254814 1.214771 10 O 2.352692 2.823133 3.074362 3.190558 1.371045 11 C 3.708775 4.264968 4.330618 4.276976 2.411003 12 H 4.327729 4.679757 4.868152 5.078143 3.201077 13 H 4.156277 4.589128 4.311942 4.170845 2.922580 14 H 3.984795 4.836459 5.011698 4.714573 2.537854 15 H 2.286529 2.611443 2.202796 1.091794 3.042041 16 C 3.313894 3.528743 2.501306 1.489313 3.185014 17 O 4.011316 4.587050 3.757189 2.485625 3.648131 18 O 4.168914 4.102625 2.885087 2.403417 3.940150 19 C 3.863715 4.765574 4.288499 2.877284 3.583893 20 H 3.917489 4.700725 4.253913 2.852928 4.039814 21 H 3.249525 4.381191 4.186298 2.890646 2.765376 22 H 4.904394 5.849153 5.338985 3.935777 4.462483 6 7 8 9 10 6 H 0.000000 7 H 2.666621 0.000000 8 H 4.189555 2.816255 0.000000 9 O 2.687126 4.546099 4.839832 0.000000 10 O 3.218934 3.536137 3.612585 2.266754 0.000000 11 C 4.480400 4.972648 4.711405 2.697849 1.456458 12 H 5.084798 5.202434 5.130334 3.627076 2.013881 13 H 5.038865 5.400787 4.528071 3.161411 2.060636 14 H 4.548739 5.566617 5.539539 2.329651 2.116929 15 H 2.653182 3.509166 3.082442 3.484672 3.950969 16 C 4.125659 4.570745 2.846642 3.535312 3.554761 17 O 4.601777 5.651804 4.214278 3.526773 4.263106 18 O 5.104529 5.069508 2.776720 4.390806 3.910299 19 C 4.115515 5.784943 5.007899 3.148174 4.580216 20 H 4.015719 5.642351 5.010713 3.772909 5.131459 21 H 3.422804 5.372546 5.025902 2.131812 3.879357 22 H 5.109487 6.874317 5.995703 3.824435 5.403583 11 12 13 14 15 11 C 0.000000 12 H 1.094752 0.000000 13 H 1.095652 1.815396 0.000000 14 H 1.096215 1.815229 1.808308 0.000000 15 H 5.068809 5.909879 5.059101 5.340077 0.000000 16 C 4.192785 5.097546 3.731511 4.611840 2.193563 17 O 4.640894 5.671493 4.155906 4.768111 2.726365 18 O 4.346072 5.126800 3.653435 4.944928 3.261915 19 C 5.045873 6.115645 4.827305 4.913682 2.626862 20 H 5.821733 6.851746 5.669417 5.755874 2.229503 21 H 4.333554 5.391391 4.316878 4.073091 2.717846 22 H 5.642322 6.735231 5.341306 5.381290 3.702625 16 17 18 19 20 16 C 0.000000 17 O 1.379186 0.000000 18 O 1.210160 2.178438 0.000000 19 C 2.461291 1.445658 3.517024 0.000000 20 H 2.801938 2.094646 3.917215 1.091220 0.000000 21 H 2.783253 2.098206 3.870343 1.099520 1.824381 22 H 3.283145 1.987741 4.161847 1.099484 1.803013 21 22 21 H 0.000000 22 H 1.802158 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 1.054122 0.887718 -1.241931 2 6 0 1.155993 2.131197 -0.553633 3 6 0 0.088016 2.101625 0.330000 4 6 0 -0.782050 1.123986 -0.235499 5 6 0 1.251346 -0.443367 -0.624981 6 1 0 1.181237 0.859728 -2.330501 7 1 0 1.841888 2.927682 -0.781961 8 1 0 -0.042239 2.589686 1.283738 9 8 0 0.920626 -1.512974 -1.096398 10 8 0 1.937710 -0.343471 0.557681 11 6 0 2.157066 -1.576860 1.300585 12 1 0 3.127460 -1.413650 1.780355 13 1 0 1.345973 -1.654699 2.033062 14 1 0 2.172343 -2.446018 0.632738 15 1 0 -1.204246 1.245403 -1.235010 16 6 0 -1.563314 0.257795 0.690456 17 8 0 -2.284451 -0.808674 0.195722 18 8 0 -1.660785 0.415438 1.886339 19 6 0 -2.208390 -1.181693 -1.198911 20 1 0 -2.603955 -0.384590 -1.830509 21 1 0 -1.178782 -1.462722 -1.463250 22 1 0 -2.861219 -2.065770 -1.231921 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1343890 0.8185751 0.7121604 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.3971463853 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_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.001632 0.001398 -0.003923 Ang= -0.51 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) = -0.142812092666 A.U. after 16 cycles NFock= 15 Conv=0.26D-08 -V/T= 0.9964 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 0.000062117 -0.000244224 -0.000075322 2 6 0.000766050 0.000370284 -0.000209325 3 6 -0.000756032 0.000015876 0.000043385 4 6 -0.000298098 -0.000170186 0.000359672 5 6 0.000198910 -0.000099761 -0.000145518 6 1 0.000124684 0.000019417 0.000031384 7 1 -0.000152355 -0.000108045 -0.000196154 8 1 0.000124077 0.000155135 0.000119989 9 8 -0.000003292 0.000035500 0.000119614 10 8 -0.000460781 0.000078873 -0.000006101 11 6 0.000266289 -0.000039759 0.000025617 12 1 0.000087011 0.000205690 0.000076950 13 1 0.000005932 -0.000041267 0.000001932 14 1 -0.000077875 -0.000213710 -0.000026129 15 1 0.000170608 0.000111782 -0.000016822 16 6 0.000059744 -0.000016228 0.000039196 17 8 -0.000077352 -0.000082405 -0.000091634 18 8 0.000009283 -0.000013948 -0.000008735 19 6 -0.000057329 0.000017927 0.000008401 20 1 -0.000014360 0.000006938 0.000005794 21 1 0.000011027 0.000012916 -0.000056618 22 1 0.000011743 -0.000000805 0.000000425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000766050 RMS 0.000189349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000901648 RMS 0.000184065 Search for a saddle point. Step number 28 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 19 20 21 22 23 24 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11245 0.00010 0.00218 0.00405 0.00640 Eigenvalues --- 0.01540 0.02031 0.02552 0.02846 0.04291 Eigenvalues --- 0.05242 0.05368 0.05493 0.06003 0.06024 Eigenvalues --- 0.06034 0.06104 0.06449 0.08827 0.09187 Eigenvalues --- 0.10061 0.11047 0.11310 0.11346 0.11593 Eigenvalues --- 0.13929 0.14126 0.14312 0.14549 0.14867 Eigenvalues --- 0.15117 0.15420 0.16424 0.17772 0.18918 Eigenvalues --- 0.21737 0.24234 0.25356 0.25758 0.25849 Eigenvalues --- 0.26145 0.26231 0.26700 0.27160 0.27275 Eigenvalues --- 0.27687 0.28396 0.30915 0.35730 0.36345 Eigenvalues --- 0.37340 0.39589 0.40772 0.50704 0.51218 Eigenvalues --- 0.65165 0.71154 0.89815 0.92053 1.25559 Eigenvectors required to have negative eigenvalues: D2 D1 D15 A4 D4 1 -0.39357 -0.35320 -0.30397 -0.26294 -0.25659 A7 D13 D3 D16 R4 1 -0.24584 -0.24446 -0.21623 -0.20050 -0.19127 RFO step: Lambda0=4.868318619D-06 Lambda=-1.82862665D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07687032 RMS(Int)= 0.04662528 Iteration 2 RMS(Cart)= 0.07427355 RMS(Int)= 0.01092301 Iteration 3 RMS(Cart)= 0.01819183 RMS(Int)= 0.00038870 Iteration 4 RMS(Cart)= 0.00045971 RMS(Int)= 0.00005878 Iteration 5 RMS(Cart)= 0.00000029 RMS(Int)= 0.00005878 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69269 0.00027 0.00000 -0.00117 -0.00117 2.69152 R2 2.79738 0.00004 0.00000 -0.00153 -0.00153 2.79585 R3 2.07175 0.00000 0.00000 -0.00051 -0.00051 2.07124 R4 2.62002 -0.00090 0.00000 -0.00526 -0.00526 2.61476 R5 2.03264 -0.00001 0.00000 0.00131 0.00131 2.03395 R6 2.69416 0.00009 0.00000 -0.00073 -0.00073 2.69342 R7 2.03949 -0.00001 0.00000 0.00110 0.00110 2.04060 R8 2.06319 0.00005 0.00000 -0.00130 -0.00130 2.06189 R9 2.81439 0.00007 0.00000 0.00079 0.00079 2.81519 R10 2.29558 0.00002 0.00000 0.00001 0.00001 2.29560 R11 2.59090 0.00001 0.00000 0.00144 0.00144 2.59234 R12 2.75231 0.00001 0.00000 -0.00067 -0.00067 2.75164 R13 2.06878 -0.00008 0.00000 0.00133 0.00133 2.07011 R14 2.07048 0.00001 0.00000 -0.00069 -0.00069 2.06979 R15 2.07155 0.00016 0.00000 -0.00176 -0.00176 2.06978 R16 2.60628 -0.00008 0.00000 -0.00132 -0.00132 2.60497 R17 2.28687 0.00001 0.00000 0.00081 0.00081 2.28768 R18 2.73190 -0.00004 0.00000 0.00043 0.00043 2.73232 R19 2.06211 0.00000 0.00000 -0.00025 -0.00025 2.06185 R20 2.07779 -0.00002 0.00000 -0.00016 -0.00016 2.07763 R21 2.07772 0.00001 0.00000 -0.00002 -0.00002 2.07771 A1 2.18200 0.00024 0.00000 0.00437 0.00429 2.18629 A2 2.08704 -0.00011 0.00000 -0.00072 -0.00081 2.08624 A3 1.95565 -0.00008 0.00000 0.00387 0.00379 1.95943 A4 1.80717 -0.00051 0.00000 0.00944 0.00935 1.81651 A5 2.20093 0.00023 0.00000 -0.00508 -0.00517 2.19576 A6 2.26826 0.00027 0.00000 -0.00164 -0.00173 2.26653 A7 1.80485 -0.00063 0.00000 0.00634 0.00629 1.81114 A8 2.27383 0.00035 0.00000 0.00142 0.00137 2.27520 A9 2.19811 0.00026 0.00000 -0.00577 -0.00583 2.19228 A10 2.12100 0.00009 0.00000 0.00391 0.00391 2.12491 A11 2.06276 -0.00011 0.00000 -0.00598 -0.00598 2.05677 A12 2.01640 0.00003 0.00000 0.00279 0.00279 2.01920 A13 2.20649 -0.00014 0.00000 -0.00040 -0.00041 2.20608 A14 1.93980 0.00002 0.00000 0.00178 0.00177 1.94157 A15 2.13554 0.00012 0.00000 -0.00169 -0.00169 2.13384 A16 2.04169 0.00004 0.00000 -0.01016 -0.01016 2.03154 A17 1.80368 -0.00040 0.00000 -0.02825 -0.02828 1.77541 A18 1.86468 0.00006 0.00000 0.03634 0.03640 1.90107 A19 1.94205 0.00031 0.00000 -0.01192 -0.01200 1.93004 A20 1.95390 0.00002 0.00000 -0.00203 -0.00187 1.95203 A21 1.95287 0.00004 0.00000 0.00795 0.00775 1.96062 A22 1.94043 -0.00004 0.00000 -0.00259 -0.00260 1.93784 A23 2.09554 0.00000 0.00000 0.00374 0.00373 2.09927 A24 2.19061 0.00002 0.00000 -0.00180 -0.00182 2.18880 A25 1.99665 -0.00001 0.00000 -0.00169 -0.00170 1.99495 A26 2.11538 -0.00020 0.00000 -0.00051 -0.00051 2.11488 A27 1.92924 0.00002 0.00000 0.00148 0.00148 1.93072 A28 1.92532 -0.00009 0.00000 -0.00169 -0.00169 1.92363 A29 1.77746 0.00001 0.00000 -0.00003 -0.00003 1.77743 A30 1.96817 0.00002 0.00000 -0.00002 -0.00002 1.96816 A31 1.93344 0.00001 0.00000 -0.00011 -0.00011 1.93332 A32 1.92119 0.00002 0.00000 0.00036 0.00036 1.92155 D1 -1.16190 0.00003 0.00000 0.02191 0.02189 -1.14002 D2 2.09504 0.00005 0.00000 -0.00101 -0.00100 2.09404 D3 2.36991 -0.00010 0.00000 -0.00298 -0.00299 2.36692 D4 -0.65633 -0.00008 0.00000 -0.02590 -0.02588 -0.68221 D5 2.86866 -0.00007 0.00000 -0.02121 -0.02123 2.84743 D6 -0.32831 -0.00006 0.00000 -0.02763 -0.02765 -0.35596 D7 -0.63791 0.00004 0.00000 0.00116 0.00118 -0.63673 D8 2.44831 0.00005 0.00000 -0.00526 -0.00524 2.44307 D9 -0.35121 0.00028 0.00000 0.00265 0.00261 -0.34860 D10 2.67227 0.00013 0.00000 0.02059 0.02060 2.69287 D11 2.66876 0.00026 0.00000 0.02653 0.02653 2.69529 D12 -0.59095 0.00011 0.00000 0.04448 0.04452 -0.54643 D13 -1.05465 -0.00016 0.00000 0.00299 0.00296 -1.05169 D14 2.53249 -0.00019 0.00000 0.00055 0.00053 2.53302 D15 2.19822 -0.00003 0.00000 -0.01451 -0.01449 2.18373 D16 -0.49783 -0.00006 0.00000 -0.01694 -0.01692 -0.51475 D17 -2.99816 0.00020 0.00000 0.02506 0.02506 -2.97310 D18 0.17474 0.00009 0.00000 0.01467 0.01467 0.18941 D19 0.56271 0.00016 0.00000 0.02232 0.02232 0.58503 D20 -2.54757 0.00004 0.00000 0.01193 0.01193 -2.53565 D21 3.10091 -0.00011 0.00000 -0.02961 -0.02961 3.07130 D22 -0.09343 -0.00011 0.00000 -0.03568 -0.03568 -0.12911 D23 2.56716 0.00014 0.00000 0.43445 0.43477 3.00193 D24 -1.65235 0.00000 0.00000 0.43455 0.43440 -1.21794 D25 0.46867 0.00017 0.00000 0.44765 0.44748 0.91615 D26 0.09573 0.00004 0.00000 -0.03284 -0.03284 0.06289 D27 -3.07384 0.00014 0.00000 -0.02357 -0.02357 -3.09741 D28 -1.11937 0.00004 0.00000 0.02392 0.02392 -1.09545 D29 1.06935 0.00001 0.00000 0.02374 0.02374 1.09309 D30 3.10870 0.00001 0.00000 0.02342 0.02342 3.13212 Item Value Threshold Converged? Maximum Force 0.000902 0.000450 NO RMS Force 0.000184 0.000300 YES Maximum Displacement 0.708539 0.001800 NO RMS Displacement 0.159236 0.001200 NO Predicted change in Energy=-1.432163D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.250064 1.330339 0.035087 2 6 0 -2.307382 2.579848 -0.646128 3 6 0 -1.170982 2.585284 -1.435500 4 6 0 -0.327309 1.613842 -0.822321 5 6 0 -2.347710 0.001525 -0.608061 6 1 0 -2.469371 1.289487 1.108198 7 1 0 -3.036005 3.354534 -0.480485 8 1 0 -0.963620 3.104828 -2.359147 9 8 0 -2.023924 -1.061930 -0.118258 10 8 0 -2.938054 0.089306 -1.843228 11 6 0 -3.008909 -1.142818 -2.615945 12 1 0 -3.637059 -0.839921 -3.460754 13 1 0 -1.998971 -1.419027 -2.937482 14 1 0 -3.465470 -1.943072 -2.023670 15 1 0 0.011188 1.716948 0.209812 16 6 0 0.541493 0.788713 -1.707561 17 8 0 1.225714 -0.293571 -1.196940 18 8 0 0.735525 0.990250 -2.885378 19 6 0 1.060750 -0.701292 0.180423 20 1 0 1.396375 0.086070 0.857096 21 1 0 0.020458 -1.005679 0.364547 22 1 0 1.725861 -1.574863 0.238289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424293 0.000000 3 C 2.214030 1.383670 0.000000 4 C 2.124267 2.210181 1.425298 0.000000 5 C 1.479501 2.578919 2.957220 2.593741 0.000000 6 H 1.096052 2.183788 3.136129 2.901816 2.149231 7 H 2.231789 1.076322 2.232064 3.237885 3.425302 8 H 3.245937 2.239584 1.079837 2.233778 3.822629 9 O 2.407822 3.690737 3.970492 3.245607 1.214777 10 O 2.354052 2.834359 3.085237 3.190995 1.371805 11 C 3.704096 4.269726 4.320899 4.243494 2.403810 12 H 4.342199 4.624389 4.681369 4.892517 3.241652 13 H 4.056874 4.619135 4.356147 4.057912 2.750597 14 H 4.053507 4.867812 5.110443 4.893151 2.652319 15 H 2.300708 2.617822 2.204220 1.091105 3.029190 16 C 3.335112 3.528582 2.496849 1.489733 3.189993 17 O 4.029393 4.587232 3.753514 2.488060 3.633623 18 O 4.190289 4.098822 2.877681 2.403058 3.958546 19 C 3.887177 4.774241 4.288755 2.879592 3.568370 20 H 3.939597 4.711309 4.253633 2.850547 4.021444 21 H 3.274263 4.392756 4.189834 2.896806 2.751117 22 H 4.928435 5.857548 5.338548 3.938050 4.449190 6 7 8 9 10 6 H 0.000000 7 H 2.666347 0.000000 8 H 4.193475 2.808292 0.000000 9 O 2.689197 4.545402 4.848475 0.000000 10 O 3.220406 3.539545 3.641145 2.266386 0.000000 11 C 4.480675 4.978665 4.721404 2.686109 1.456105 12 H 5.174282 5.180417 4.890998 3.718033 1.992099 13 H 4.891303 5.468012 4.676717 2.841859 2.086704 14 H 4.609799 5.534482 5.643855 2.546579 2.107436 15 H 2.672638 3.527546 3.078313 3.459982 3.944898 16 C 4.152659 4.570301 2.838013 3.540075 3.551735 17 O 4.633938 5.655460 4.206307 3.509143 4.230987 18 O 5.129284 5.059426 2.763232 4.413951 3.923386 19 C 4.157610 5.802580 5.003403 3.120014 4.550896 20 H 4.056508 5.667273 5.002669 3.737335 5.106765 21 H 3.466994 5.391429 5.028239 2.101372 3.850462 22 H 5.153757 6.891369 5.989949 3.801462 5.371618 11 12 13 14 15 11 C 0.000000 12 H 1.095454 0.000000 13 H 1.095287 1.814528 0.000000 14 H 1.095283 1.819778 1.805629 0.000000 15 H 5.028335 5.772377 4.876528 5.520085 0.000000 16 C 4.142624 4.815229 3.583402 4.859869 2.195259 17 O 4.546079 5.391652 3.833370 5.040987 2.737921 18 O 4.317796 4.774942 3.644831 5.195698 3.260821 19 C 4.957495 5.945318 4.427004 5.185241 2.636348 20 H 5.742710 6.696025 5.309662 6.004480 2.235506 21 H 4.251965 5.295076 3.892601 4.328277 2.727036 22 H 5.545391 6.556216 4.897364 5.674677 3.711730 16 17 18 19 20 16 C 0.000000 17 O 1.378488 0.000000 18 O 1.210586 2.176995 0.000000 19 C 2.460534 1.445884 3.516564 0.000000 20 H 2.793206 2.095786 3.906454 1.091087 0.000000 21 H 2.790152 2.097136 3.880343 1.099437 1.824190 22 H 3.282613 1.987898 4.161474 1.099476 1.802827 21 22 21 H 0.000000 22 H 1.802307 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 1.113811 0.884369 -1.226847 2 6 0 1.196346 2.124383 -0.531028 3 6 0 0.106475 2.105286 0.321239 4 6 0 -0.760208 1.133289 -0.258033 5 6 0 1.261816 -0.452479 -0.610524 6 1 0 1.272422 0.861689 -2.311125 7 1 0 1.906157 2.909700 -0.725743 8 1 0 -0.053756 2.608892 1.262915 9 8 0 0.922120 -1.512316 -1.097384 10 8 0 1.920191 -0.375965 0.590534 11 6 0 2.047761 -1.618336 1.339187 12 1 0 2.719490 -1.320617 2.151691 13 1 0 1.060638 -1.910758 1.712994 14 1 0 2.478519 -2.404583 0.709975 15 1 0 -1.157682 1.247554 -1.267720 16 6 0 -1.568683 0.285436 0.662195 17 8 0 -2.269195 -0.797052 0.174618 18 8 0 -1.697837 0.467536 1.852018 19 6 0 -2.178172 -1.182723 -1.215904 20 1 0 -2.559913 -0.389472 -1.860494 21 1 0 -1.146803 -1.472454 -1.463079 22 1 0 -2.836182 -2.062920 -1.249406 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1283028 0.8278962 0.7151970 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.7144396324 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_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999913 0.001137 0.011736 0.005943 Ang= 1.51 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) = -0.142801393623 A.U. after 16 cycles NFock= 15 Conv=0.29D-08 -V/T= 0.9964 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 -0.000654560 0.001188295 -0.000050244 2 6 -0.003042883 -0.001402008 0.001662260 3 6 0.003307473 -0.000671873 -0.000595213 4 6 0.001424753 0.001099734 -0.001658403 5 6 -0.000279488 0.000162640 0.000801813 6 1 -0.000422987 -0.000092332 -0.000047836 7 1 0.000424495 0.000338304 0.000577173 8 1 -0.000424440 -0.000408787 -0.000351652 9 8 -0.000120610 0.000010908 -0.000500995 10 8 0.001095830 -0.000383943 0.000389816 11 6 -0.000656364 0.000222005 -0.000406898 12 1 -0.000246771 -0.000679469 -0.000485765 13 1 0.000008736 0.000061708 0.000121385 14 1 0.000217962 0.000684315 0.000125511 15 1 -0.000681222 -0.000448112 0.000104645 16 6 -0.000290097 0.000314368 -0.000231555 17 8 0.000166545 0.000020474 0.000427886 18 8 -0.000031488 0.000070957 0.000066093 19 6 0.000214334 -0.000079612 -0.000065803 20 1 -0.000000478 0.000015352 -0.000020336 21 1 0.000002379 -0.000039722 0.000122872 22 1 -0.000011120 0.000016796 0.000015249 ------------------------------------------------------------------- Cartesian Forces: Max 0.003307473 RMS 0.000783643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004266387 RMS 0.000808863 Search for a saddle point. Step number 29 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 16 17 18 20 21 22 25 26 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13379 0.00046 0.00259 0.00418 0.00716 Eigenvalues --- 0.01512 0.02045 0.02561 0.02791 0.04308 Eigenvalues --- 0.04899 0.05278 0.05496 0.06003 0.06025 Eigenvalues --- 0.06030 0.06105 0.06390 0.08812 0.09172 Eigenvalues --- 0.09796 0.11055 0.11311 0.11348 0.11515 Eigenvalues --- 0.13973 0.14120 0.14305 0.14542 0.14858 Eigenvalues --- 0.15126 0.15432 0.16403 0.17742 0.18909 Eigenvalues --- 0.21730 0.24234 0.25353 0.25741 0.25863 Eigenvalues --- 0.26139 0.26238 0.26700 0.27170 0.27280 Eigenvalues --- 0.27687 0.28454 0.30938 0.35934 0.36335 Eigenvalues --- 0.37405 0.39581 0.40773 0.50548 0.51195 Eigenvalues --- 0.65094 0.71148 0.89816 0.92053 1.24620 Eigenvectors required to have negative eigenvalues: D2 D1 A4 D15 A7 1 0.39124 0.38538 0.28229 0.26615 0.26003 D13 D4 D3 R4 R6 1 0.23388 0.21088 0.20502 0.19737 -0.18502 RFO step: Lambda0=9.786762215D-05 Lambda=-2.23670627D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05018928 RMS(Int)= 0.00235415 Iteration 2 RMS(Cart)= 0.00264064 RMS(Int)= 0.00001622 Iteration 3 RMS(Cart)= 0.00000808 RMS(Int)= 0.00001525 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001525 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69152 -0.00110 0.00000 0.00093 0.00093 2.69245 R2 2.79585 -0.00009 0.00000 0.00089 0.00089 2.79674 R3 2.07124 0.00004 0.00000 0.00057 0.00057 2.07181 R4 2.61476 0.00427 0.00000 0.00416 0.00416 2.61892 R5 2.03395 0.00004 0.00000 -0.00104 -0.00104 2.03291 R6 2.69342 -0.00072 0.00000 0.00051 0.00051 2.69393 R7 2.04060 0.00002 0.00000 -0.00088 -0.00088 2.03972 R8 2.06189 -0.00015 0.00000 0.00100 0.00100 2.06289 R9 2.81519 -0.00033 0.00000 -0.00083 -0.00083 2.81435 R10 2.29560 -0.00024 0.00000 -0.00029 -0.00029 2.29531 R11 2.59234 0.00004 0.00000 -0.00040 -0.00040 2.59194 R12 2.75164 0.00013 0.00000 0.00041 0.00041 2.75205 R13 2.07011 0.00033 0.00000 -0.00043 -0.00043 2.06968 R14 2.06979 -0.00004 0.00000 0.00025 0.00025 2.07004 R15 2.06978 -0.00052 0.00000 -0.00018 -0.00018 2.06961 R16 2.60497 0.00041 0.00000 0.00134 0.00134 2.60630 R17 2.28768 -0.00006 0.00000 -0.00074 -0.00074 2.28694 R18 2.73232 0.00005 0.00000 -0.00047 -0.00047 2.73185 R19 2.06185 0.00000 0.00000 0.00020 0.00020 2.06206 R20 2.07763 0.00003 0.00000 0.00008 0.00008 2.07771 R21 2.07771 -0.00002 0.00000 0.00001 0.00001 2.07772 A1 2.18629 -0.00034 0.00000 -0.00245 -0.00250 2.18380 A2 2.08624 0.00014 0.00000 0.00011 0.00006 2.08629 A3 1.95943 0.00006 0.00000 -0.00316 -0.00321 1.95622 A4 1.81651 0.00272 0.00000 -0.00715 -0.00718 1.80933 A5 2.19576 -0.00130 0.00000 0.00436 0.00432 2.20008 A6 2.26653 -0.00140 0.00000 0.00152 0.00149 2.26802 A7 1.81114 0.00295 0.00000 -0.00451 -0.00453 1.80661 A8 2.27520 -0.00164 0.00000 -0.00113 -0.00115 2.27405 A9 2.19228 -0.00126 0.00000 0.00467 0.00465 2.19693 A10 2.12491 -0.00022 0.00000 -0.00239 -0.00239 2.12252 A11 2.05677 0.00024 0.00000 0.00439 0.00439 2.06116 A12 2.01920 -0.00001 0.00000 -0.00187 -0.00187 2.01732 A13 2.20608 0.00055 0.00000 0.00088 0.00088 2.20695 A14 1.94157 -0.00011 0.00000 -0.00012 -0.00013 1.94144 A15 2.13384 -0.00044 0.00000 -0.00042 -0.00043 2.13342 A16 2.03154 0.00013 0.00000 0.00365 0.00365 2.03519 A17 1.77541 0.00151 0.00000 0.01495 0.01495 1.79036 A18 1.90107 -0.00021 0.00000 -0.01202 -0.01202 1.88905 A19 1.93004 -0.00106 0.00000 -0.00050 -0.00052 1.92952 A20 1.95203 -0.00011 0.00000 0.00080 0.00082 1.95285 A21 1.96062 -0.00018 0.00000 -0.00333 -0.00334 1.95728 A22 1.93784 0.00011 0.00000 0.00064 0.00062 1.93846 A23 2.09927 -0.00005 0.00000 -0.00294 -0.00295 2.09632 A24 2.18880 -0.00006 0.00000 0.00170 0.00169 2.19049 A25 1.99495 0.00011 0.00000 0.00113 0.00112 1.99607 A26 2.11488 0.00059 0.00000 0.00069 0.00069 2.11557 A27 1.93072 -0.00009 0.00000 -0.00061 -0.00061 1.93011 A28 1.92363 0.00021 0.00000 0.00086 0.00086 1.92449 A29 1.77743 0.00000 0.00000 0.00013 0.00013 1.77756 A30 1.96816 -0.00005 0.00000 -0.00022 -0.00022 1.96794 A31 1.93332 -0.00002 0.00000 0.00000 0.00000 1.93333 A32 1.92155 -0.00005 0.00000 -0.00012 -0.00012 1.92142 D1 -1.14002 -0.00001 0.00000 -0.01965 -0.01966 -1.15968 D2 2.09404 -0.00016 0.00000 -0.00616 -0.00616 2.08788 D3 2.36692 0.00044 0.00000 -0.00011 -0.00011 2.36682 D4 -0.68221 0.00028 0.00000 0.01339 0.01340 -0.66881 D5 2.84743 0.00036 0.00000 0.02301 0.02300 2.87043 D6 -0.35596 0.00036 0.00000 0.02915 0.02914 -0.32682 D7 -0.63673 -0.00004 0.00000 0.00527 0.00528 -0.63145 D8 2.44307 -0.00004 0.00000 0.01141 0.01142 2.45450 D9 -0.34860 -0.00100 0.00000 -0.00117 -0.00119 -0.34979 D10 2.69287 -0.00038 0.00000 -0.01152 -0.01152 2.68135 D11 2.69529 -0.00081 0.00000 -0.01525 -0.01526 2.68003 D12 -0.54643 -0.00020 0.00000 -0.02560 -0.02559 -0.57201 D13 -1.05169 0.00071 0.00000 -0.00172 -0.00173 -1.05342 D14 2.53302 0.00069 0.00000 -0.00165 -0.00166 2.53136 D15 2.18373 0.00018 0.00000 0.00838 0.00839 2.19212 D16 -0.51475 0.00016 0.00000 0.00846 0.00847 -0.50628 D17 -2.97310 -0.00052 0.00000 -0.01308 -0.01308 -2.98619 D18 0.18941 -0.00017 0.00000 -0.00571 -0.00570 0.18370 D19 0.58503 -0.00048 0.00000 -0.01276 -0.01276 0.57227 D20 -2.53565 -0.00013 0.00000 -0.00538 -0.00538 -2.54103 D21 3.07130 0.00046 0.00000 0.02919 0.02919 3.10049 D22 -0.12911 0.00050 0.00000 0.03509 0.03508 -0.09402 D23 3.00193 -0.00022 0.00000 -0.13757 -0.13753 2.86439 D24 -1.21794 0.00032 0.00000 -0.13423 -0.13427 -1.35221 D25 0.91615 -0.00036 0.00000 -0.14169 -0.14169 0.77446 D26 0.06289 -0.00009 0.00000 0.01884 0.01884 0.08173 D27 -3.09741 -0.00040 0.00000 0.01226 0.01226 -3.08515 D28 -1.09545 -0.00001 0.00000 -0.00938 -0.00938 -1.10483 D29 1.09309 0.00001 0.00000 -0.00948 -0.00948 1.08362 D30 3.13212 0.00004 0.00000 -0.00918 -0.00918 3.12294 Item Value Threshold Converged? Maximum Force 0.004266 0.000450 NO RMS Force 0.000809 0.000300 NO Maximum Displacement 0.245458 0.001800 NO RMS Displacement 0.050377 0.001200 NO Predicted change in Energy=-6.996221D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.232466 1.318215 0.023702 2 6 0 -2.302401 2.571461 -0.650462 3 6 0 -1.162970 2.582992 -1.439262 4 6 0 -0.320196 1.613460 -0.821213 5 6 0 -2.342802 -0.006227 -0.627448 6 1 0 -2.449706 1.269116 1.097195 7 1 0 -3.028539 3.345432 -0.474477 8 1 0 -0.960715 3.098105 -2.365973 9 8 0 -2.031440 -1.076156 -0.144106 10 8 0 -2.922665 0.095960 -1.866234 11 6 0 -3.040457 -1.135388 -2.634854 12 1 0 -3.766950 -0.865050 -3.408578 13 1 0 -2.058502 -1.369079 -3.060409 14 1 0 -3.398717 -1.952406 -1.999585 15 1 0 0.013256 1.721060 0.212660 16 6 0 0.554981 0.785067 -1.696324 17 8 0 1.247571 -0.284549 -1.168665 18 8 0 0.753493 0.976067 -2.874749 19 6 0 1.067545 -0.688086 0.207781 20 1 0 1.389636 0.104397 0.885228 21 1 0 0.027067 -0.998529 0.380651 22 1 0 1.737511 -1.557061 0.277713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424786 0.000000 3 C 2.209920 1.385872 0.000000 4 C 2.111357 2.208180 1.425568 0.000000 5 C 1.479972 2.578107 2.958902 2.598436 0.000000 6 H 1.096353 2.184515 3.132981 2.886810 2.147631 7 H 2.234173 1.075769 2.234385 3.233431 3.424508 8 H 3.239739 2.240637 1.079371 2.236229 3.817003 9 O 2.408647 3.692550 3.977566 3.258967 1.214625 10 O 2.354175 2.826824 3.076387 3.188687 1.371596 11 C 3.706877 4.268872 4.333676 4.271450 2.406534 12 H 4.347624 4.643459 4.748464 4.971678 3.240441 13 H 4.094332 4.625493 4.364511 4.114760 2.803122 14 H 4.018805 4.846382 5.087471 4.856054 2.604867 15 H 2.289379 2.613509 2.203470 1.091632 3.039788 16 C 3.318523 3.528408 2.499994 1.489292 3.188384 17 O 4.012636 4.585589 3.755892 2.486173 3.641587 18 O 4.175408 4.102587 2.883689 2.403349 3.949976 19 C 3.866419 4.766315 4.288111 2.877806 3.576731 20 H 3.916019 4.698499 4.249999 2.848287 4.028837 21 H 3.255795 4.385709 4.189936 2.896128 2.759929 22 H 4.908406 5.850393 5.338617 3.936242 4.457955 6 7 8 9 10 6 H 0.000000 7 H 2.667637 0.000000 8 H 4.189967 2.813330 0.000000 9 O 2.686275 4.544645 4.848464 0.000000 10 O 3.222095 3.536562 3.621030 2.265804 0.000000 11 C 4.478707 4.974447 4.724414 2.688020 1.456321 12 H 5.156722 5.184820 4.966747 3.703153 2.003792 13 H 4.939513 5.463940 4.652216 2.931102 2.078262 14 H 4.568246 5.525403 5.620121 2.465779 2.107182 15 H 2.655717 3.516143 3.081269 3.483170 3.947452 16 C 4.131125 4.570558 2.845331 3.544447 3.549333 17 O 4.606284 5.651883 4.213363 3.525375 4.245263 18 O 5.111037 5.067442 2.774961 4.407254 3.912267 19 C 4.122226 5.789011 5.007324 3.142949 4.564871 20 H 4.017717 5.645652 5.005672 3.762578 5.115326 21 H 3.433665 5.379403 5.030116 2.125758 3.866177 22 H 5.117774 6.878624 5.995004 3.822851 5.389456 11 12 13 14 15 11 C 0.000000 12 H 1.095227 0.000000 13 H 1.095420 1.814955 0.000000 14 H 1.095188 1.817471 1.806045 0.000000 15 H 5.058932 5.838774 4.955211 5.479958 0.000000 16 C 4.182842 4.932929 3.651215 4.818450 2.194030 17 O 4.610945 5.522645 3.960431 5.006013 2.730212 18 O 4.348546 4.910101 3.666265 5.155844 3.261144 19 C 5.015609 6.040009 4.573509 5.139890 2.629740 20 H 5.792562 6.779895 5.443238 5.956586 2.227189 21 H 4.303685 5.363827 4.040767 4.279183 2.724807 22 H 5.611581 6.660834 5.058469 5.632338 3.704506 16 17 18 19 20 16 C 0.000000 17 O 1.379197 0.000000 18 O 1.210195 2.178070 0.000000 19 C 2.461406 1.445633 3.517104 0.000000 20 H 2.797208 2.095218 3.911766 1.091195 0.000000 21 H 2.788142 2.097564 3.876126 1.099478 1.824181 22 H 3.283408 1.987797 4.162097 1.099483 1.802924 21 22 21 H 0.000000 22 H 1.802269 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 1.067471 0.888544 -1.236924 2 6 0 1.158834 2.133465 -0.550019 3 6 0 0.082465 2.105786 0.322509 4 6 0 -0.781712 1.124651 -0.245661 5 6 0 1.257864 -0.441864 -0.617181 6 1 0 1.203871 0.860004 -2.324384 7 1 0 1.851191 2.927486 -0.767854 8 1 0 -0.061053 2.602599 1.269938 9 8 0 0.935985 -1.512184 -1.092704 10 8 0 1.927330 -0.342979 0.575846 11 6 0 2.131868 -1.581810 1.313634 12 1 0 2.908331 -1.304652 2.034614 13 1 0 1.190722 -1.845596 1.808210 14 1 0 2.460060 -2.380692 0.640199 15 1 0 -1.194946 1.238632 -1.249606 16 6 0 -1.568409 0.262668 0.679588 17 8 0 -2.273678 -0.816095 0.188620 18 8 0 -1.681523 0.432028 1.872523 19 6 0 -2.189002 -1.195558 -1.203749 20 1 0 -2.579990 -0.401734 -1.842246 21 1 0 -1.157608 -1.477823 -1.459493 22 1 0 -2.841761 -2.079681 -1.236851 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1317006 0.8218946 0.7126226 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.4732691085 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_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 0.000049 -0.006738 -0.006910 Ang= 1.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.142861851616 A.U. after 15 cycles NFock= 14 Conv=0.47D-08 -V/T= 0.9964 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 0.000093460 -0.000034172 0.000026266 2 6 0.000019212 -0.000014088 -0.000276341 3 6 -0.000079765 0.000163299 0.000147950 4 6 -0.000111825 -0.000116227 0.000081105 5 6 0.000176148 -0.000123402 -0.000089780 6 1 -0.000022754 -0.000003645 -0.000003266 7 1 0.000066137 0.000034997 0.000097297 8 1 -0.000031597 -0.000067828 -0.000045700 9 8 -0.000074945 0.000027493 -0.000019295 10 8 -0.000274420 0.000145130 -0.000141063 11 6 0.000197093 -0.000146109 0.000202132 12 1 0.000054487 0.000165934 0.000109762 13 1 -0.000037796 -0.000020587 -0.000044788 14 1 0.000018881 -0.000045940 -0.000024430 15 1 0.000008828 0.000036814 -0.000013155 16 6 0.000043704 0.000013998 0.000015496 17 8 -0.000008414 0.000001861 -0.000011152 18 8 -0.000004332 -0.000014183 -0.000005522 19 6 -0.000019712 -0.000000794 0.000008423 20 1 -0.000001293 -0.000001428 0.000000159 21 1 -0.000012145 -0.000001981 -0.000011472 22 1 0.000001049 0.000000858 -0.000002628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000276341 RMS 0.000089725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000351738 RMS 0.000096416 Search for a saddle point. Step number 30 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 6 7 8 15 18 19 20 21 22 24 25 26 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12791 0.00000 0.00234 0.00411 0.00684 Eigenvalues --- 0.01284 0.01999 0.02515 0.02728 0.04289 Eigenvalues --- 0.04941 0.05287 0.05498 0.06003 0.06022 Eigenvalues --- 0.06031 0.06102 0.06379 0.08756 0.09181 Eigenvalues --- 0.09656 0.11052 0.11311 0.11346 0.11497 Eigenvalues --- 0.13975 0.14123 0.14323 0.14542 0.14861 Eigenvalues --- 0.15127 0.15422 0.16409 0.17736 0.18908 Eigenvalues --- 0.21734 0.24235 0.25353 0.25716 0.25858 Eigenvalues --- 0.26138 0.26245 0.26700 0.27167 0.27275 Eigenvalues --- 0.27687 0.28373 0.30924 0.35776 0.36331 Eigenvalues --- 0.37368 0.39575 0.40769 0.50506 0.51189 Eigenvalues --- 0.65047 0.71141 0.89814 0.92053 1.24166 Eigenvectors required to have negative eigenvalues: D2 D1 A4 D15 A7 1 -0.38724 -0.37994 -0.28442 -0.27826 -0.26395 D13 D4 D3 R4 R6 1 -0.24509 -0.21284 -0.20554 -0.19861 0.18774 RFO step: Lambda0=3.507642472D-07 Lambda=-4.75683886D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10331155 RMS(Int)= 0.07188054 Iteration 2 RMS(Cart)= 0.08011735 RMS(Int)= 0.03299156 Iteration 3 RMS(Cart)= 0.06399794 RMS(Int)= 0.00503340 Iteration 4 RMS(Cart)= 0.00520001 RMS(Int)= 0.00006544 Iteration 5 RMS(Cart)= 0.00002131 RMS(Int)= 0.00006368 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006368 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69245 0.00004 0.00000 -0.00084 -0.00084 2.69161 R2 2.79674 0.00000 0.00000 -0.00029 -0.00029 2.79645 R3 2.07181 0.00000 0.00000 -0.00130 -0.00130 2.07050 R4 2.61892 -0.00027 0.00000 -0.00075 -0.00075 2.61817 R5 2.03291 0.00000 0.00000 0.00074 0.00074 2.03365 R6 2.69393 0.00002 0.00000 0.00025 0.00025 2.69419 R7 2.03972 0.00000 0.00000 0.00029 0.00029 2.04000 R8 2.06289 -0.00001 0.00000 -0.00141 -0.00141 2.06148 R9 2.81435 0.00000 0.00000 0.00052 0.00052 2.81487 R10 2.29531 -0.00005 0.00000 0.00065 0.00065 2.29595 R11 2.59194 -0.00007 0.00000 -0.00084 -0.00084 2.59110 R12 2.75205 -0.00011 0.00000 0.00035 0.00035 2.75240 R13 2.06968 -0.00007 0.00000 -0.00151 -0.00151 2.06817 R14 2.07004 -0.00001 0.00000 0.00026 0.00026 2.07030 R15 2.06961 0.00001 0.00000 0.00434 0.00434 2.07395 R16 2.60630 -0.00003 0.00000 -0.00210 -0.00210 2.60420 R17 2.28694 0.00000 0.00000 0.00094 0.00094 2.28788 R18 2.73185 0.00000 0.00000 0.00065 0.00065 2.73250 R19 2.06206 0.00000 0.00000 -0.00043 -0.00043 2.06163 R20 2.07771 0.00001 0.00000 0.00063 0.00063 2.07834 R21 2.07772 0.00000 0.00000 -0.00021 -0.00021 2.07751 A1 2.18380 -0.00001 0.00000 -0.00186 -0.00194 2.18186 A2 2.08629 0.00001 0.00000 0.00315 0.00306 2.08936 A3 1.95622 0.00001 0.00000 0.00638 0.00630 1.96251 A4 1.80933 -0.00031 0.00000 0.00560 0.00560 1.81492 A5 2.20008 0.00014 0.00000 -0.00479 -0.00479 2.19529 A6 2.26802 0.00017 0.00000 -0.00070 -0.00070 2.26732 A7 1.80661 -0.00032 0.00000 0.00122 0.00122 1.80783 A8 2.27405 0.00016 0.00000 0.00202 0.00201 2.27606 A9 2.19693 0.00015 0.00000 -0.00263 -0.00264 2.19430 A10 2.12252 -0.00004 0.00000 -0.00404 -0.00406 2.11846 A11 2.06116 0.00006 0.00000 -0.00194 -0.00196 2.05920 A12 2.01732 -0.00001 0.00000 0.00182 0.00179 2.01912 A13 2.20695 0.00002 0.00000 0.00089 0.00085 2.20781 A14 1.94144 0.00002 0.00000 -0.00515 -0.00519 1.93625 A15 2.13342 -0.00004 0.00000 0.00347 0.00343 2.13685 A16 2.03519 -0.00035 0.00000 0.00681 0.00681 2.04199 A17 1.79036 -0.00035 0.00000 0.01019 0.01005 1.80040 A18 1.88905 0.00011 0.00000 -0.04232 -0.04225 1.84680 A19 1.92952 0.00013 0.00000 0.03148 0.03146 1.96098 A20 1.95285 0.00002 0.00000 0.00054 0.00048 1.95334 A21 1.95728 0.00008 0.00000 -0.00499 -0.00524 1.95204 A22 1.93846 -0.00001 0.00000 0.00462 0.00480 1.94326 A23 2.09632 -0.00004 0.00000 0.00235 0.00235 2.09867 A24 2.19049 0.00003 0.00000 -0.00232 -0.00232 2.18816 A25 1.99607 0.00001 0.00000 0.00004 0.00004 1.99611 A26 2.11557 -0.00005 0.00000 0.00014 0.00014 2.11571 A27 1.93011 0.00001 0.00000 0.00110 0.00110 1.93121 A28 1.92449 -0.00002 0.00000 -0.00175 -0.00175 1.92274 A29 1.77756 0.00000 0.00000 -0.00041 -0.00041 1.77716 A30 1.96794 0.00001 0.00000 -0.00002 -0.00002 1.96792 A31 1.93333 0.00000 0.00000 0.00059 0.00059 1.93392 A32 1.92142 0.00001 0.00000 0.00044 0.00044 1.92187 D1 -1.15968 0.00002 0.00000 0.03169 0.03169 -1.12799 D2 2.08788 0.00010 0.00000 0.03059 0.03059 2.11847 D3 2.36682 -0.00002 0.00000 0.00529 0.00529 2.37210 D4 -0.66881 0.00006 0.00000 0.00419 0.00419 -0.66462 D5 2.87043 -0.00002 0.00000 -0.05176 -0.05178 2.81865 D6 -0.32682 -0.00006 0.00000 -0.06768 -0.06768 -0.39450 D7 -0.63145 0.00002 0.00000 -0.02751 -0.02750 -0.65895 D8 2.45450 -0.00002 0.00000 -0.04342 -0.04341 2.41109 D9 -0.34979 0.00010 0.00000 -0.00633 -0.00633 -0.35612 D10 2.68135 0.00001 0.00000 -0.00052 -0.00052 2.68084 D11 2.68003 0.00002 0.00000 -0.00549 -0.00550 2.67454 D12 -0.57201 -0.00008 0.00000 0.00032 0.00032 -0.57169 D13 -1.05342 -0.00004 0.00000 -0.00589 -0.00588 -1.05930 D14 2.53136 -0.00005 0.00000 0.00428 0.00426 2.53562 D15 2.19212 0.00005 0.00000 -0.01173 -0.01171 2.18040 D16 -0.50628 0.00003 0.00000 -0.00157 -0.00157 -0.50785 D17 -2.98619 0.00006 0.00000 0.00727 0.00726 -2.97893 D18 0.18370 0.00002 0.00000 0.00392 0.00392 0.18762 D19 0.57227 0.00005 0.00000 0.01824 0.01825 0.59052 D20 -2.54103 0.00001 0.00000 0.01489 0.01490 -2.52612 D21 3.10049 -0.00007 0.00000 -0.06984 -0.06983 3.03066 D22 -0.09402 -0.00011 0.00000 -0.08505 -0.08506 -0.17908 D23 2.86439 0.00000 0.00000 -0.53977 -0.53961 2.32478 D24 -1.35221 -0.00010 0.00000 -0.55239 -0.55219 -1.90441 D25 0.77446 0.00004 0.00000 -0.55448 -0.55483 0.21963 D26 0.08173 0.00003 0.00000 -0.00920 -0.00920 0.07253 D27 -3.08515 0.00006 0.00000 -0.00625 -0.00625 -3.09140 D28 -1.10483 0.00000 0.00000 0.01479 0.01479 -1.09004 D29 1.08362 0.00000 0.00000 0.01429 0.01428 1.09790 D30 3.12294 0.00000 0.00000 0.01384 0.01385 3.13679 Item Value Threshold Converged? Maximum Force 0.000352 0.000450 YES RMS Force 0.000096 0.000300 YES Maximum Displacement 1.269302 0.001800 NO RMS Displacement 0.233847 0.001200 NO Predicted change in Energy=-4.578690D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.253109 1.346136 0.014658 2 6 0 -2.283925 2.590614 -0.677491 3 6 0 -1.138775 2.568690 -1.457037 4 6 0 -0.317063 1.594784 -0.817565 5 6 0 -2.353085 0.015785 -0.625679 6 1 0 -2.486571 1.313946 1.084674 7 1 0 -2.994766 3.382474 -0.516917 8 1 0 -0.916437 3.067606 -2.388175 9 8 0 -2.025202 -1.047525 -0.137817 10 8 0 -2.963095 0.106020 -1.850341 11 6 0 -3.003077 -1.104139 -2.659867 12 1 0 -4.042875 -1.142616 -2.999154 13 1 0 -2.308396 -0.931607 -3.489263 14 1 0 -2.727032 -1.998752 -2.087205 15 1 0 0.013216 1.719651 0.214599 16 6 0 0.552880 0.742472 -1.675217 17 8 0 1.218555 -0.335936 -1.133894 18 8 0 0.765686 0.920645 -2.853667 19 6 0 1.024133 -0.720953 0.246253 20 1 0 1.347124 0.076317 0.917254 21 1 0 -0.021104 -1.019789 0.412862 22 1 0 1.685451 -1.595022 0.331581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424340 0.000000 3 C 2.214105 1.385475 0.000000 4 C 2.121955 2.209037 1.425703 0.000000 5 C 1.479818 2.576279 2.946698 2.583688 0.000000 6 H 1.095663 2.185446 3.138667 2.898990 2.151360 7 H 2.231434 1.076160 2.234004 3.233622 3.429020 8 H 3.244034 2.241425 1.079523 2.235010 3.805780 9 O 2.409316 3.687037 3.950077 3.218943 1.214967 10 O 2.349508 2.830204 3.089915 3.206951 1.371151 11 C 3.703969 4.254197 4.290932 4.230004 2.411357 12 H 4.298861 4.735084 4.958398 5.112178 3.135390 13 H 4.179549 4.506961 4.213079 4.181630 3.016565 14 H 3.978782 4.821401 4.876597 4.509261 2.516794 15 H 2.305584 2.613667 2.200527 1.090888 3.034568 16 C 3.330715 3.529667 2.498874 1.489566 3.173994 17 O 4.025046 4.586978 3.754768 2.487141 3.624721 18 O 4.185863 4.101788 2.879861 2.402608 3.938202 19 C 3.881599 4.771062 4.289653 2.879784 3.564919 20 H 3.922857 4.695682 4.246043 2.843389 4.009471 21 H 3.276891 4.398209 4.197963 2.904744 2.754835 22 H 4.925760 5.856085 5.339655 3.937698 4.452058 6 7 8 9 10 6 H 0.000000 7 H 2.664988 0.000000 8 H 4.195394 2.814286 0.000000 9 O 2.698868 4.550676 4.819521 0.000000 10 O 3.209436 3.537538 3.639927 2.267829 0.000000 11 C 4.487260 4.972122 4.672402 2.705583 1.456508 12 H 5.013425 5.266542 5.279572 3.502470 2.011165 13 H 5.098545 5.283676 4.375346 3.365387 2.047282 14 H 4.592669 5.612047 5.388582 2.279805 2.131172 15 H 2.677790 3.513979 3.075007 3.454939 3.965629 16 C 4.145099 4.571330 2.841382 3.494881 3.577404 17 O 4.622999 5.653257 4.208980 3.467058 4.265539 18 O 5.122733 5.065768 2.766887 4.363323 3.946402 19 C 4.143526 5.794143 5.005918 3.090729 4.580129 20 H 4.031994 5.642653 4.999739 3.707935 5.122349 21 H 3.460662 5.393243 5.035299 2.078563 3.878769 22 H 5.141499 6.884755 5.992245 3.780084 5.409558 11 12 13 14 15 11 C 0.000000 12 H 1.094430 0.000000 13 H 1.095558 1.814704 0.000000 14 H 1.097485 1.815506 1.811028 0.000000 15 H 5.033325 5.913767 5.112498 5.160792 0.000000 16 C 4.126056 5.140751 3.778915 4.294399 2.194885 17 O 4.554219 5.640264 4.282753 4.386504 2.738013 18 O 4.282625 5.234546 3.644831 4.616212 3.258662 19 C 4.981043 6.032001 5.010410 4.598808 2.641876 20 H 5.754435 6.773193 5.813444 5.470963 2.230154 21 H 4.282633 5.275565 4.523943 3.811922 2.746820 22 H 5.583191 6.641701 5.566847 5.048122 3.714447 16 17 18 19 20 16 C 0.000000 17 O 1.378085 0.000000 18 O 1.210692 2.177545 0.000000 19 C 2.460842 1.445976 3.517264 0.000000 20 H 2.792042 2.096114 3.907788 1.090966 0.000000 21 H 2.791970 2.096871 3.880017 1.099810 1.824256 22 H 3.282353 1.987689 4.161773 1.099372 1.803012 21 22 21 H 0.000000 22 H 1.802729 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 1.109460 0.874245 -1.236525 2 6 0 1.223607 2.106483 -0.531326 3 6 0 0.149562 2.092267 0.343754 4 6 0 -0.742674 1.143787 -0.236704 5 6 0 1.238585 -0.467978 -0.626916 6 1 0 1.249336 0.855401 -2.323059 7 1 0 1.933074 2.888039 -0.740958 8 1 0 0.017781 2.579773 1.297872 9 8 0 0.849584 -1.517137 -1.100295 10 8 0 1.953318 -0.408704 0.541715 11 6 0 2.039547 -1.632467 1.326816 12 1 0 3.103749 -1.695057 1.574472 13 1 0 1.422241 -1.461146 2.215539 14 1 0 1.698126 -2.512516 0.766978 15 1 0 -1.158070 1.291405 -1.234548 16 6 0 -1.551813 0.293233 0.680169 17 8 0 -2.282182 -0.764111 0.182471 18 8 0 -1.658981 0.455873 1.875091 19 6 0 -2.214652 -1.129908 -1.214840 20 1 0 -2.578802 -0.316123 -1.843613 21 1 0 -1.193557 -1.444601 -1.475448 22 1 0 -2.897524 -1.990511 -1.255655 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1332059 0.8264682 0.7181588 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.9117170788 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_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999863 -0.002878 -0.001906 0.016200 Ang= -1.90 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) = -0.142509946089 A.U. after 14 cycles NFock= 13 Conv=0.42D-08 -V/T= 0.9964 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 -0.000029344 0.001574954 -0.000103901 2 6 -0.001910081 -0.001401590 0.001695355 3 6 0.002194228 -0.001055086 0.000165213 4 6 0.001314957 0.001817191 -0.002168170 5 6 -0.001537175 0.000274586 0.001069925 6 1 -0.000521682 -0.000095732 -0.000081471 7 1 0.000177036 0.000187561 0.000070427 8 1 -0.000379061 -0.000272910 -0.000239388 9 8 0.000119130 -0.000049801 -0.000358484 10 8 0.003178546 -0.000417612 0.000147208 11 6 -0.002321780 0.000457466 -0.000599970 12 1 -0.000270757 -0.001422468 -0.000828269 13 1 0.000363220 0.000168378 0.000271890 14 1 -0.000252391 0.000815838 0.000328975 15 1 -0.000732880 -0.000922448 0.000417852 16 6 0.000003272 0.000291857 -0.000052512 17 8 0.000296086 0.000024597 0.000181563 18 8 -0.000138796 -0.000026263 -0.000000357 19 6 0.000285610 0.000031536 -0.000049065 20 1 0.000021390 0.000017736 -0.000005828 21 1 0.000146738 -0.000008800 0.000127349 22 1 -0.000006266 0.000011009 0.000011661 ------------------------------------------------------------------- Cartesian Forces: Max 0.003178546 RMS 0.000896618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005080307 RMS 0.001225691 Search for a saddle point. Step number 31 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 14 19 23 24 27 28 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12403 0.00031 0.00250 0.00407 0.00703 Eigenvalues --- 0.01432 0.01977 0.02523 0.02749 0.04271 Eigenvalues --- 0.04766 0.05267 0.05501 0.06003 0.06022 Eigenvalues --- 0.06031 0.06103 0.06384 0.08596 0.09183 Eigenvalues --- 0.09594 0.11055 0.11310 0.11333 0.11475 Eigenvalues --- 0.13969 0.14125 0.14289 0.14538 0.14854 Eigenvalues --- 0.15121 0.15402 0.16403 0.17738 0.18908 Eigenvalues --- 0.21739 0.24234 0.25351 0.25679 0.25851 Eigenvalues --- 0.26137 0.26236 0.26701 0.27165 0.27268 Eigenvalues --- 0.27687 0.28273 0.30912 0.35647 0.36329 Eigenvalues --- 0.37339 0.39558 0.40766 0.50466 0.51176 Eigenvalues --- 0.65001 0.71135 0.89814 0.92053 1.23714 Eigenvectors required to have negative eigenvalues: D2 D1 D15 A4 A7 1 0.38873 0.38077 0.28587 0.28088 0.26092 D13 D4 D3 R4 R6 1 0.24981 0.21812 0.21017 0.19729 -0.18699 RFO step: Lambda0=1.643745410D-04 Lambda=-6.89668824D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09226587 RMS(Int)= 0.01007656 Iteration 2 RMS(Cart)= 0.01308980 RMS(Int)= 0.00014388 Iteration 3 RMS(Cart)= 0.00022508 RMS(Int)= 0.00002960 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00002960 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69161 -0.00124 0.00000 0.00113 0.00113 2.69274 R2 2.79645 0.00019 0.00000 0.00091 0.00091 2.79736 R3 2.07050 0.00003 0.00000 0.00133 0.00133 2.07183 R4 2.61817 0.00339 0.00000 0.00068 0.00068 2.61885 R5 2.03365 0.00003 0.00000 -0.00087 -0.00087 2.03277 R6 2.69419 -0.00085 0.00000 -0.00016 -0.00016 2.69403 R7 2.04000 0.00000 0.00000 -0.00036 -0.00036 2.03964 R8 2.06148 0.00007 0.00000 0.00182 0.00182 2.06330 R9 2.81487 0.00004 0.00000 -0.00038 -0.00038 2.81449 R10 2.29595 -0.00007 0.00000 -0.00036 -0.00036 2.29560 R11 2.59110 0.00027 0.00000 -0.00035 -0.00035 2.59075 R12 2.75240 0.00051 0.00000 -0.00005 -0.00005 2.75235 R13 2.06817 0.00056 0.00000 0.00035 0.00035 2.06852 R14 2.07030 0.00005 0.00000 0.00033 0.00033 2.07063 R15 2.07395 -0.00056 0.00000 -0.00200 -0.00200 2.07194 R16 2.60420 0.00040 0.00000 0.00197 0.00197 2.60617 R17 2.28788 -0.00003 0.00000 -0.00097 -0.00097 2.28690 R18 2.73250 0.00001 0.00000 -0.00056 -0.00056 2.73194 R19 2.06163 0.00002 0.00000 0.00037 0.00037 2.06200 R20 2.07834 -0.00012 0.00000 -0.00035 -0.00035 2.07799 R21 2.07751 -0.00001 0.00000 0.00014 0.00014 2.07766 A1 2.18186 0.00000 0.00000 0.00092 0.00080 2.18266 A2 2.08936 -0.00012 0.00000 -0.00260 -0.00274 2.08662 A3 1.96251 -0.00021 0.00000 -0.00699 -0.00711 1.95540 A4 1.81492 0.00503 0.00000 -0.00712 -0.00713 1.80779 A5 2.19529 -0.00226 0.00000 0.00516 0.00515 2.20044 A6 2.26732 -0.00271 0.00000 0.00112 0.00111 2.26844 A7 1.80783 0.00508 0.00000 -0.00245 -0.00247 1.80536 A8 2.27606 -0.00269 0.00000 -0.00195 -0.00197 2.27409 A9 2.19430 -0.00228 0.00000 0.00331 0.00329 2.19759 A10 2.11846 0.00032 0.00000 0.00312 0.00311 2.12157 A11 2.05920 -0.00052 0.00000 0.00332 0.00330 2.06251 A12 2.01912 0.00006 0.00000 -0.00284 -0.00286 2.01626 A13 2.20781 0.00035 0.00000 -0.00166 -0.00170 2.20611 A14 1.93625 -0.00016 0.00000 0.00358 0.00354 1.93979 A15 2.13685 -0.00018 0.00000 -0.00087 -0.00091 2.13593 A16 2.04199 0.00138 0.00000 0.00125 0.00125 2.04324 A17 1.80040 0.00289 0.00000 0.00886 0.00884 1.80924 A18 1.84680 -0.00063 0.00000 0.01083 0.01081 1.85762 A19 1.96098 -0.00161 0.00000 -0.01679 -0.01678 1.94420 A20 1.95334 -0.00012 0.00000 0.00104 0.00098 1.95431 A21 1.95204 -0.00057 0.00000 -0.00091 -0.00090 1.95114 A22 1.94326 0.00017 0.00000 -0.00208 -0.00207 1.94119 A23 2.09867 0.00059 0.00000 -0.00290 -0.00290 2.09578 A24 2.18816 -0.00036 0.00000 0.00237 0.00237 2.19053 A25 1.99611 -0.00024 0.00000 0.00045 0.00045 1.99656 A26 2.11571 0.00078 0.00000 -0.00031 -0.00031 2.11540 A27 1.93121 -0.00008 0.00000 -0.00006 -0.00006 1.93115 A28 1.92274 0.00026 0.00000 0.00043 0.00043 1.92317 A29 1.77716 -0.00002 0.00000 0.00046 0.00046 1.77762 A30 1.96792 -0.00006 0.00000 -0.00021 -0.00021 1.96771 A31 1.93392 -0.00003 0.00000 -0.00058 -0.00058 1.93334 A32 1.92187 -0.00006 0.00000 0.00003 0.00003 1.92189 D1 -1.12799 -0.00057 0.00000 -0.03417 -0.03418 -1.16217 D2 2.11847 -0.00102 0.00000 -0.02636 -0.02636 2.09212 D3 2.37210 0.00063 0.00000 -0.00234 -0.00234 2.36976 D4 -0.66462 0.00018 0.00000 0.00547 0.00548 -0.65914 D5 2.81865 0.00098 0.00000 0.05420 0.05418 2.87282 D6 -0.39450 0.00115 0.00000 0.07063 0.07061 -0.32389 D7 -0.65895 -0.00013 0.00000 0.02502 0.02504 -0.63391 D8 2.41109 0.00003 0.00000 0.04145 0.04147 2.45256 D9 -0.35612 -0.00157 0.00000 0.00551 0.00549 -0.35063 D10 2.68084 -0.00040 0.00000 -0.00562 -0.00562 2.67522 D11 2.67454 -0.00102 0.00000 -0.00245 -0.00246 2.67208 D12 -0.57169 0.00014 0.00000 -0.01358 -0.01356 -0.58525 D13 -1.05930 0.00099 0.00000 0.00526 0.00526 -1.05405 D14 2.53562 0.00133 0.00000 -0.00293 -0.00295 2.53267 D15 2.18040 -0.00004 0.00000 0.01608 0.01610 2.19651 D16 -0.50785 0.00031 0.00000 0.00789 0.00789 -0.49996 D17 -2.97893 -0.00115 0.00000 -0.00936 -0.00937 -2.98829 D18 0.18762 -0.00061 0.00000 -0.00568 -0.00568 0.18193 D19 0.59052 -0.00091 0.00000 -0.01852 -0.01851 0.57200 D20 -2.52612 -0.00037 0.00000 -0.01484 -0.01483 -2.54096 D21 3.03066 0.00119 0.00000 0.07039 0.07039 3.10104 D22 -0.17908 0.00137 0.00000 0.08599 0.08600 -0.09308 D23 2.32478 0.00006 0.00000 0.15938 0.15932 2.48410 D24 -1.90441 0.00095 0.00000 0.16893 0.16900 -1.73541 D25 0.21963 -0.00021 0.00000 0.16365 0.16364 0.38328 D26 0.07253 -0.00035 0.00000 0.00872 0.00872 0.08125 D27 -3.09140 -0.00083 0.00000 0.00546 0.00546 -3.08594 D28 -1.09004 -0.00004 0.00000 -0.00253 -0.00253 -1.09257 D29 1.09790 0.00001 0.00000 -0.00253 -0.00253 1.09537 D30 3.13679 0.00004 0.00000 -0.00208 -0.00208 3.13470 Item Value Threshold Converged? Maximum Force 0.005080 0.000450 NO RMS Force 0.001226 0.000300 NO Maximum Displacement 0.566643 0.001800 NO RMS Displacement 0.098857 0.001200 NO Predicted change in Energy=-2.991083D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.231199 1.324786 0.010917 2 6 0 -2.288553 2.576773 -0.667085 3 6 0 -1.142634 2.577526 -1.446452 4 6 0 -0.312672 1.604685 -0.816265 5 6 0 -2.347672 -0.000165 -0.638866 6 1 0 -2.459521 1.279021 1.082269 7 1 0 -3.007660 3.358023 -0.494873 8 1 0 -0.930805 3.084002 -2.375736 9 8 0 -2.048587 -1.071431 -0.150374 10 8 0 -2.916574 0.106867 -1.881624 11 6 0 -3.045316 -1.117850 -2.659336 12 1 0 -4.009333 -1.002909 -3.164940 13 1 0 -2.209185 -1.124712 -3.367476 14 1 0 -3.026887 -2.004681 -2.014865 15 1 0 0.012130 1.715825 0.220215 16 6 0 0.566322 0.766042 -1.677806 17 8 0 1.247306 -0.304024 -1.136316 18 8 0 0.777694 0.948910 -2.855264 19 6 0 1.051346 -0.697040 0.241045 20 1 0 1.359693 0.102267 0.916816 21 1 0 0.009869 -1.011263 0.401548 22 1 0 1.724767 -1.561848 0.327061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424938 0.000000 3 C 2.208677 1.385836 0.000000 4 C 2.107918 2.207105 1.425620 0.000000 5 C 1.480297 2.577770 2.957837 2.597737 0.000000 6 H 1.096367 2.184864 3.132848 2.884346 2.147355 7 H 2.234451 1.075698 2.234503 3.231169 3.425456 8 H 3.237589 2.240591 1.079332 2.236609 3.812652 9 O 2.408572 3.692420 3.976865 3.258590 1.214778 10 O 2.352611 2.823110 3.072522 3.187280 1.370968 11 C 3.709382 4.265207 4.329791 4.275097 2.412100 12 H 4.320416 4.691960 4.898028 5.097169 3.185540 13 H 4.173017 4.582510 4.305163 4.189875 2.954505 14 H 3.977721 4.832325 4.986995 4.672379 2.524438 15 H 2.286754 2.611834 2.203132 1.091851 3.041596 16 C 3.315132 3.528542 2.501106 1.489364 3.187135 17 O 4.008636 4.584917 3.756505 2.485786 3.641929 18 O 4.172496 4.103649 2.885274 2.403427 3.947288 19 C 3.862103 4.764187 4.287654 2.876871 3.579553 20 H 3.899963 4.684188 4.239527 2.838597 4.021840 21 H 3.260691 4.393031 4.197949 2.903495 2.768173 22 H 4.907368 5.850063 5.338703 3.935134 4.467283 6 7 8 9 10 6 H 0.000000 7 H 2.666474 0.000000 8 H 4.189598 2.815327 0.000000 9 O 2.685685 4.545170 4.844512 0.000000 10 O 3.219861 3.535731 3.612584 2.266939 0.000000 11 C 4.481937 4.971898 4.712446 2.700095 1.456483 12 H 5.064377 5.210599 5.177164 3.596781 2.018075 13 H 5.063678 5.383710 4.509000 3.221549 2.055467 14 H 4.549378 5.573988 5.515295 2.303118 2.118621 15 H 2.653864 3.511026 3.082206 3.486070 3.947630 16 C 4.127577 4.570673 2.846302 3.542189 3.550580 17 O 4.600948 5.650379 4.214149 3.524755 4.249966 18 O 5.108102 5.069930 2.776245 4.402962 3.912114 19 C 4.115661 5.784518 5.007269 3.146897 4.571256 20 H 3.999815 5.627308 4.997802 3.759366 5.110553 21 H 3.436084 5.385139 5.036802 2.132013 3.876488 22 H 5.113623 6.875796 5.995089 3.834925 5.404159 11 12 13 14 15 11 C 0.000000 12 H 1.094613 0.000000 13 H 1.095730 1.815596 0.000000 14 H 1.096426 1.814227 1.809015 0.000000 15 H 5.066508 5.918020 5.086690 5.298431 0.000000 16 C 4.190033 5.126147 3.759438 4.549908 2.193558 17 O 4.626932 5.677676 4.195108 4.683247 2.728667 18 O 4.350321 5.178912 3.672018 4.889254 3.260801 19 C 5.037055 6.107762 4.882150 4.840561 2.627227 20 H 5.803590 6.834368 5.709424 5.681203 2.214667 21 H 4.326029 5.373443 4.375227 4.005973 2.733111 22 H 5.645298 6.736942 5.414486 5.315913 3.699686 16 17 18 19 20 16 C 0.000000 17 O 1.379127 0.000000 18 O 1.210177 2.178339 0.000000 19 C 2.461269 1.445678 3.517267 0.000000 20 H 2.793224 2.095962 3.909491 1.091163 0.000000 21 H 2.791445 2.096774 3.877971 1.099623 1.824137 22 H 3.283376 1.987853 4.162696 1.099448 1.802878 21 22 21 H 0.000000 22 H 1.802655 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 1.057300 0.886507 -1.241436 2 6 0 1.155939 2.131140 -0.554700 3 6 0 0.085692 2.102944 0.325253 4 6 0 -0.782391 1.123559 -0.240105 5 6 0 1.253531 -0.443884 -0.622701 6 1 0 1.188060 0.857416 -2.329588 7 1 0 1.843819 2.926618 -0.780889 8 1 0 -0.048933 2.594619 1.276616 9 8 0 0.928511 -1.514242 -1.096391 10 8 0 1.931186 -0.341888 0.564705 11 6 0 2.149649 -1.573378 1.311063 12 1 0 3.153644 -1.447922 1.728713 13 1 0 1.381521 -1.603021 2.091911 14 1 0 2.086964 -2.452666 0.659086 15 1 0 -1.201743 1.241426 -1.241298 16 6 0 -1.565938 0.259757 0.686235 17 8 0 -2.276062 -0.815330 0.194397 18 8 0 -1.672378 0.424949 1.880350 19 6 0 -2.199761 -1.188511 -1.200199 20 1 0 -2.580987 -0.386635 -1.834469 21 1 0 -1.172270 -1.482872 -1.458628 22 1 0 -2.864268 -2.063671 -1.236413 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1329300 0.8197083 0.7126506 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.4210848068 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_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999874 0.002931 -0.001730 -0.015518 Ang= 1.82 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) = -0.142783698866 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 0.9964 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 0.000031644 -0.000310447 -0.000061174 2 6 0.000220307 0.000307895 -0.000056275 3 6 -0.000271139 0.000158104 -0.000188544 4 6 -0.000163094 -0.000226707 0.000402701 5 6 0.000184748 0.000072376 -0.000153928 6 1 0.000139339 0.000011398 0.000029595 7 1 -0.000099530 -0.000068886 -0.000129281 8 1 0.000082232 0.000098185 0.000080857 9 8 0.000065113 -0.000026834 0.000166752 10 8 -0.000470837 0.000089815 -0.000020935 11 6 0.000257649 -0.000028676 -0.000000222 12 1 0.000098163 0.000256629 0.000087915 13 1 0.000006200 -0.000047201 0.000007259 14 1 -0.000082629 -0.000316026 -0.000041331 15 1 0.000134155 0.000116474 -0.000042183 16 6 -0.000087573 -0.000091865 -0.000002269 17 8 0.000086015 0.000047167 -0.000007206 18 8 -0.000009390 -0.000018648 -0.000005090 19 6 -0.000123090 -0.000042310 -0.000025034 20 1 0.000013724 -0.000005077 0.000002172 21 1 -0.000002333 0.000036040 -0.000032399 22 1 -0.000009673 -0.000011404 -0.000011378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000470837 RMS 0.000143751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000696842 RMS 0.000182799 Search for a saddle point. Step number 32 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 19 20 23 24 27 28 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12498 -0.00007 0.00243 0.00398 0.00678 Eigenvalues --- 0.01495 0.01977 0.02565 0.02786 0.04252 Eigenvalues --- 0.04642 0.05268 0.05501 0.06003 0.06023 Eigenvalues --- 0.06033 0.06104 0.06430 0.08532 0.09189 Eigenvalues --- 0.09571 0.11045 0.11310 0.11333 0.11476 Eigenvalues --- 0.13975 0.14131 0.14312 0.14540 0.14870 Eigenvalues --- 0.15124 0.15402 0.16422 0.17742 0.18907 Eigenvalues --- 0.21735 0.24233 0.25349 0.25659 0.25855 Eigenvalues --- 0.26137 0.26252 0.26703 0.27168 0.27265 Eigenvalues --- 0.27687 0.28237 0.30902 0.35633 0.36326 Eigenvalues --- 0.37337 0.39552 0.40765 0.50421 0.51166 Eigenvalues --- 0.64968 0.71134 0.89814 0.92053 1.23403 Eigenvectors required to have negative eigenvalues: D2 D1 D15 A4 A7 1 -0.39065 -0.38139 -0.28466 -0.27908 -0.25935 D13 D4 D3 R4 R6 1 -0.24630 -0.22016 -0.21089 -0.19738 0.18629 RFO step: Lambda0=4.039672936D-06 Lambda=-2.73195436D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08210527 RMS(Int)= 0.08754349 Iteration 2 RMS(Cart)= 0.07433645 RMS(Int)= 0.04998406 Iteration 3 RMS(Cart)= 0.07488796 RMS(Int)= 0.01344172 Iteration 4 RMS(Cart)= 0.02381097 RMS(Int)= 0.00068777 Iteration 5 RMS(Cart)= 0.00076162 RMS(Int)= 0.00012228 Iteration 6 RMS(Cart)= 0.00000071 RMS(Int)= 0.00012228 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69274 0.00028 0.00000 -0.00199 -0.00199 2.69075 R2 2.79736 -0.00002 0.00000 -0.00182 -0.00182 2.79553 R3 2.07183 0.00000 0.00000 -0.00022 -0.00022 2.07161 R4 2.61885 -0.00039 0.00000 -0.00011 -0.00011 2.61875 R5 2.03277 0.00000 0.00000 0.00101 0.00101 2.03378 R6 2.69403 0.00016 0.00000 -0.00122 -0.00122 2.69281 R7 2.03964 -0.00001 0.00000 0.00066 0.00066 2.04030 R8 2.06330 0.00001 0.00000 -0.00169 -0.00169 2.06161 R9 2.81449 0.00002 0.00000 0.00020 0.00020 2.81469 R10 2.29560 0.00011 0.00000 -0.00030 -0.00030 2.29530 R11 2.59075 0.00005 0.00000 0.00225 0.00225 2.59300 R12 2.75235 0.00006 0.00000 -0.00066 -0.00066 2.75169 R13 2.06852 -0.00010 0.00000 0.00201 0.00201 2.07053 R14 2.07063 0.00000 0.00000 -0.00120 -0.00120 2.06943 R15 2.07194 0.00023 0.00000 -0.00241 -0.00241 2.06954 R16 2.60617 -0.00007 0.00000 -0.00037 -0.00037 2.60580 R17 2.28690 0.00000 0.00000 0.00049 0.00049 2.28740 R18 2.73194 -0.00004 0.00000 0.00008 0.00008 2.73202 R19 2.06200 0.00000 0.00000 -0.00014 -0.00014 2.06186 R20 2.07799 -0.00001 0.00000 -0.00054 -0.00054 2.07744 R21 2.07766 0.00000 0.00000 -0.00007 -0.00007 2.07759 A1 2.18266 0.00017 0.00000 0.00462 0.00453 2.18719 A2 2.08662 -0.00006 0.00000 -0.00026 -0.00036 2.08625 A3 1.95540 -0.00005 0.00000 0.00381 0.00371 1.95911 A4 1.80779 -0.00062 0.00000 0.00879 0.00873 1.81652 A5 2.20044 0.00029 0.00000 -0.00445 -0.00451 2.19593 A6 2.26844 0.00032 0.00000 -0.00220 -0.00225 2.26618 A7 1.80536 -0.00070 0.00000 0.00563 0.00560 1.81096 A8 2.27409 0.00037 0.00000 0.00019 0.00015 2.27425 A9 2.19759 0.00031 0.00000 -0.00427 -0.00430 2.19329 A10 2.12157 0.00005 0.00000 0.00276 0.00276 2.12433 A11 2.06251 -0.00007 0.00000 -0.00565 -0.00565 2.05686 A12 2.01626 0.00004 0.00000 0.00360 0.00360 2.01986 A13 2.20611 -0.00016 0.00000 0.00046 0.00045 2.20656 A14 1.93979 -0.00002 0.00000 0.00254 0.00253 1.94232 A15 2.13593 0.00017 0.00000 -0.00342 -0.00343 2.13250 A16 2.04324 0.00024 0.00000 -0.01366 -0.01366 2.02958 A17 1.80924 -0.00050 0.00000 -0.04580 -0.04583 1.76341 A18 1.85762 0.00005 0.00000 0.05485 0.05495 1.91256 A19 1.94420 0.00045 0.00000 -0.01453 -0.01474 1.92946 A20 1.95431 0.00002 0.00000 -0.00323 -0.00283 1.95148 A21 1.95114 0.00003 0.00000 0.01273 0.01230 1.96344 A22 1.94119 -0.00007 0.00000 -0.00475 -0.00483 1.93636 A23 2.09578 -0.00003 0.00000 0.00246 0.00245 2.09822 A24 2.19053 0.00002 0.00000 -0.00083 -0.00084 2.18969 A25 1.99656 0.00001 0.00000 -0.00143 -0.00144 1.99512 A26 2.11540 -0.00018 0.00000 -0.00033 -0.00033 2.11507 A27 1.93115 0.00001 0.00000 0.00160 0.00160 1.93274 A28 1.92317 -0.00006 0.00000 -0.00169 -0.00169 1.92148 A29 1.77762 0.00000 0.00000 0.00017 0.00017 1.77779 A30 1.96771 0.00001 0.00000 -0.00086 -0.00086 1.96685 A31 1.93334 0.00001 0.00000 0.00013 0.00013 1.93347 A32 1.92189 0.00002 0.00000 0.00076 0.00076 1.92266 D1 -1.16217 0.00004 0.00000 0.02270 0.02269 -1.13948 D2 2.09212 0.00009 0.00000 0.00422 0.00422 2.09634 D3 2.36976 -0.00012 0.00000 -0.00428 -0.00427 2.36549 D4 -0.65914 -0.00007 0.00000 -0.02275 -0.02274 -0.68188 D5 2.87282 -0.00009 0.00000 -0.00940 -0.00942 2.86340 D6 -0.32389 -0.00008 0.00000 -0.01810 -0.01813 -0.34202 D7 -0.63391 0.00004 0.00000 0.01501 0.01504 -0.61887 D8 2.45256 0.00006 0.00000 0.00631 0.00633 2.45889 D9 -0.35063 0.00028 0.00000 0.00057 0.00055 -0.35008 D10 2.67522 0.00009 0.00000 0.01491 0.01491 2.69013 D11 2.67208 0.00023 0.00000 0.01990 0.01990 2.69198 D12 -0.58525 0.00003 0.00000 0.03424 0.03426 -0.55100 D13 -1.05405 -0.00018 0.00000 0.00170 0.00169 -1.05236 D14 2.53267 -0.00024 0.00000 -0.00092 -0.00093 2.53174 D15 2.19651 -0.00001 0.00000 -0.01214 -0.01213 2.18438 D16 -0.49996 -0.00007 0.00000 -0.01477 -0.01475 -0.51471 D17 -2.98829 0.00019 0.00000 0.02898 0.02898 -2.95931 D18 0.18193 0.00009 0.00000 0.02031 0.02031 0.20224 D19 0.57200 0.00013 0.00000 0.02654 0.02654 0.59855 D20 -2.54096 0.00003 0.00000 0.01787 0.01787 -2.52308 D21 3.10104 -0.00007 0.00000 -0.03372 -0.03373 3.06732 D22 -0.09308 -0.00007 0.00000 -0.04188 -0.04187 -0.13496 D23 2.48410 0.00017 0.00000 0.64811 0.64883 3.13293 D24 -1.73541 -0.00001 0.00000 0.64697 0.64656 -1.08885 D25 0.38328 0.00020 0.00000 0.66771 0.66740 1.05068 D26 0.08125 0.00010 0.00000 -0.02114 -0.02114 0.06011 D27 -3.08594 0.00018 0.00000 -0.01338 -0.01338 -3.09932 D28 -1.09257 -0.00003 0.00000 0.02460 0.02460 -1.06797 D29 1.09537 -0.00004 0.00000 0.02341 0.02341 1.11878 D30 3.13470 -0.00005 0.00000 0.02366 0.02366 -3.12482 Item Value Threshold Converged? Maximum Force 0.000697 0.000450 NO RMS Force 0.000183 0.000300 YES Maximum Displacement 1.049234 0.001800 NO RMS Displacement 0.237313 0.001200 NO Predicted change in Energy=-3.123271D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.244401 1.330523 0.045972 2 6 0 -2.310674 2.579507 -0.634536 3 6 0 -1.179632 2.587593 -1.435202 4 6 0 -0.327807 1.619793 -0.828315 5 6 0 -2.343864 0.001018 -0.595083 6 1 0 -2.452771 1.289392 1.121451 7 1 0 -3.038541 3.353164 -0.461517 8 1 0 -0.983486 3.106168 -2.361656 9 8 0 -2.027690 -1.062969 -0.101856 10 8 0 -2.928921 0.087521 -1.833245 11 6 0 -2.994378 -1.146669 -2.603188 12 1 0 -3.499624 -0.800546 -3.511723 13 1 0 -1.980223 -1.503061 -2.812245 14 1 0 -3.572765 -1.905189 -2.065162 15 1 0 0.019528 1.726150 0.200387 16 6 0 0.534430 0.795108 -1.719920 17 8 0 1.213123 -0.294118 -1.215524 18 8 0 0.727222 1.001035 -2.897030 19 6 0 1.050345 -0.705942 0.160708 20 1 0 1.367397 0.085960 0.841033 21 1 0 0.014462 -1.028255 0.338473 22 1 0 1.730802 -1.567381 0.220770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423884 0.000000 3 C 2.215363 1.385780 0.000000 4 C 2.126355 2.211417 1.424975 0.000000 5 C 1.479333 2.579004 2.958311 2.596019 0.000000 6 H 1.096251 2.183593 3.137305 2.902797 2.149013 7 H 2.231431 1.076230 2.233765 3.238394 3.425975 8 H 3.246459 2.240925 1.079681 2.233911 3.822743 9 O 2.407824 3.692080 3.977890 3.257999 1.214622 10 O 2.354799 2.833572 3.077143 3.181751 1.372159 11 C 3.703646 4.269359 4.313027 4.232503 2.402673 12 H 4.332924 4.595276 4.601498 4.808236 3.238066 13 H 4.033409 4.638855 4.389834 4.051996 2.703756 14 H 4.085495 4.873609 5.129232 4.948236 2.702768 15 H 2.303418 2.618235 2.203456 1.090955 3.032239 16 C 3.335707 3.529412 2.496412 1.489468 3.190676 17 O 4.023095 4.583929 3.752038 2.487458 3.622735 18 O 4.195278 4.103567 2.879270 2.403232 3.966177 19 C 3.875010 4.766869 4.285685 2.878630 3.548474 20 H 3.902068 4.682230 4.234001 2.830738 3.980339 21 H 3.279001 4.401016 4.200730 2.913880 2.737267 22 H 4.922463 5.853354 5.336354 3.936563 4.441666 6 7 8 9 10 6 H 0.000000 7 H 2.666097 0.000000 8 H 4.194223 2.809766 0.000000 9 O 2.685289 4.544602 4.855796 0.000000 10 O 3.225126 3.543738 3.629899 2.265734 0.000000 11 C 4.483376 4.983694 4.710483 2.682937 1.456132 12 H 5.189416 5.173941 4.787068 3.723257 1.982839 13 H 4.847170 5.498080 4.737246 2.746296 2.094856 14 H 4.649111 5.523346 5.648538 2.636506 2.106944 15 H 2.674206 3.526624 3.078076 3.472986 3.938796 16 C 4.152238 4.570924 2.838466 3.554580 3.536711 17 O 4.626849 5.652242 4.207214 3.512015 4.205206 18 O 5.132611 5.064110 2.764911 4.434258 3.915805 19 C 4.144419 5.795041 5.003096 3.109776 4.521060 20 H 4.015042 5.637690 4.990542 3.706169 5.060643 21 H 3.474446 5.399782 5.037861 2.089372 3.824240 22 H 5.145353 6.886503 5.989853 3.805888 5.354503 11 12 13 14 15 11 C 0.000000 12 H 1.095678 0.000000 13 H 1.095094 1.814215 0.000000 14 H 1.095151 1.821571 1.804448 0.000000 15 H 5.019636 5.705119 4.847964 5.587836 0.000000 16 C 4.123487 4.693640 3.577462 4.927459 2.195346 17 O 4.511708 5.266781 3.769418 5.120758 2.740612 18 O 4.306888 4.635706 3.688894 5.256237 3.258928 19 C 4.918652 5.847898 4.319512 5.269330 2.641824 20 H 5.692724 6.589405 5.203651 6.067606 2.217521 21 H 4.209572 5.217725 3.759152 4.406208 2.757868 22 H 5.520785 6.471236 4.793227 5.785104 3.711633 16 17 18 19 20 16 C 0.000000 17 O 1.378932 0.000000 18 O 1.210438 2.177380 0.000000 19 C 2.460911 1.445721 3.516808 0.000000 20 H 2.784817 2.097065 3.901319 1.091088 0.000000 21 H 2.798571 2.095387 3.885166 1.099336 1.823314 22 H 3.283130 1.987997 4.162284 1.099412 1.802866 21 22 21 H 0.000000 22 H 1.802869 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 1.123269 0.880561 -1.223704 2 6 0 1.204795 2.122040 -0.531224 3 6 0 0.108829 2.107665 0.316737 4 6 0 -0.757429 1.137471 -0.265393 5 6 0 1.264438 -0.455249 -0.603938 6 1 0 1.286120 0.854609 -2.307480 7 1 0 1.916146 2.905975 -0.725381 8 1 0 -0.053367 2.612908 1.257021 9 8 0 0.939201 -1.516842 -1.096431 10 8 0 1.900675 -0.376792 0.609267 11 6 0 2.012313 -1.619222 1.360416 12 1 0 2.551954 -1.278172 2.250913 13 1 0 1.011927 -1.989651 1.607881 14 1 0 2.575532 -2.364624 0.789000 15 1 0 -1.149366 1.252075 -1.277041 16 6 0 -1.571883 0.292433 0.651717 17 8 0 -2.259488 -0.798410 0.163131 18 8 0 -1.716647 0.482127 1.838402 19 6 0 -2.150935 -1.191948 -1.223755 20 1 0 -2.505281 -0.395689 -1.880172 21 1 0 -1.120096 -1.500254 -1.449274 22 1 0 -2.823882 -2.060339 -1.265549 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1250745 0.8325116 0.7179637 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.9212642459 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_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999859 0.001504 0.015409 0.006480 Ang= 1.92 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) = -0.142720849634 A.U. after 16 cycles NFock= 15 Conv=0.29D-08 -V/T= 0.9964 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 -0.000759309 0.001439497 0.000168888 2 6 -0.001491453 -0.001631543 0.000983268 3 6 0.001951394 -0.000979965 0.000412547 4 6 0.001302537 0.001462456 -0.002091731 5 6 -0.000874497 0.000570385 0.000809366 6 1 -0.000598077 -0.000071908 -0.000130644 7 1 0.000480114 0.000361197 0.000543654 8 1 -0.000432723 -0.000443421 -0.000370404 9 8 0.000125530 -0.000149655 -0.000485478 10 8 0.001579396 -0.001031378 0.001057406 11 6 -0.000962180 0.000762863 -0.001050138 12 1 -0.000495800 -0.001364036 -0.001059311 13 1 0.000097458 0.000149237 0.000272465 14 1 0.000378380 0.001257266 0.000348966 15 1 -0.000773046 -0.000656630 0.000215285 16 6 -0.000060988 0.000165621 -0.000043297 17 8 0.000148259 0.000197134 0.000190690 18 8 -0.000008797 0.000054434 0.000012448 19 6 0.000380413 0.000045089 -0.000004030 20 1 0.000056518 -0.000031955 -0.000013438 21 1 -0.000012133 -0.000115573 0.000222752 22 1 -0.000030998 0.000010887 0.000010734 ------------------------------------------------------------------- Cartesian Forces: Max 0.002091731 RMS 0.000770156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004106068 RMS 0.001022931 Search for a saddle point. Step number 33 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 16 17 18 20 21 22 25 26 29 30 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13645 0.00041 0.00210 0.00335 0.00682 Eigenvalues --- 0.01463 0.01968 0.02557 0.02763 0.04274 Eigenvalues --- 0.04559 0.05268 0.05504 0.06002 0.06023 Eigenvalues --- 0.06031 0.06104 0.06410 0.08562 0.09180 Eigenvalues --- 0.09626 0.11054 0.11310 0.11337 0.11478 Eigenvalues --- 0.13975 0.14110 0.14251 0.14535 0.14845 Eigenvalues --- 0.15130 0.15420 0.16436 0.17734 0.18907 Eigenvalues --- 0.21728 0.24236 0.25350 0.25668 0.25860 Eigenvalues --- 0.26134 0.26242 0.26702 0.27171 0.27268 Eigenvalues --- 0.27687 0.28278 0.30913 0.35687 0.36326 Eigenvalues --- 0.37346 0.39553 0.40758 0.50439 0.51166 Eigenvalues --- 0.64994 0.71144 0.89813 0.92053 1.23382 Eigenvectors required to have negative eigenvalues: D1 D2 A4 D15 A7 1 -0.38997 -0.38984 -0.28631 -0.27393 -0.26529 D13 D3 D4 R4 R6 1 -0.24460 -0.20194 -0.20181 -0.20063 0.18809 RFO step: Lambda0=1.264446045D-04 Lambda=-4.03830819D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07397903 RMS(Int)= 0.00480542 Iteration 2 RMS(Cart)= 0.00534656 RMS(Int)= 0.00003581 Iteration 3 RMS(Cart)= 0.00003303 RMS(Int)= 0.00002796 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002796 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69075 -0.00147 0.00000 0.00180 0.00180 2.69255 R2 2.79553 -0.00012 0.00000 0.00128 0.00128 2.79681 R3 2.07161 -0.00001 0.00000 0.00025 0.00025 2.07187 R4 2.61875 0.00290 0.00000 0.00066 0.00066 2.61940 R5 2.03378 0.00002 0.00000 -0.00100 -0.00100 2.03279 R6 2.69281 -0.00081 0.00000 0.00108 0.00108 2.69390 R7 2.04030 0.00003 0.00000 -0.00066 -0.00066 2.03964 R8 2.06161 -0.00011 0.00000 0.00143 0.00143 2.06304 R9 2.81469 -0.00013 0.00000 -0.00035 -0.00035 2.81433 R10 2.29530 -0.00003 0.00000 -0.00001 -0.00001 2.29529 R11 2.59300 0.00012 0.00000 -0.00105 -0.00105 2.59196 R12 2.75169 0.00015 0.00000 0.00025 0.00025 2.75194 R13 2.07053 0.00068 0.00000 -0.00060 -0.00060 2.06993 R14 2.06943 -0.00001 0.00000 0.00061 0.00061 2.07004 R15 2.06954 -0.00090 0.00000 -0.00044 -0.00044 2.06909 R16 2.60580 0.00033 0.00000 0.00054 0.00054 2.60634 R17 2.28740 0.00000 0.00000 -0.00054 -0.00054 2.28686 R18 2.73202 0.00019 0.00000 -0.00018 -0.00018 2.73184 R19 2.06186 -0.00002 0.00000 0.00014 0.00014 2.06199 R20 2.07744 0.00008 0.00000 0.00052 0.00052 2.07797 R21 2.07759 -0.00003 0.00000 0.00009 0.00009 2.07768 A1 2.18719 -0.00065 0.00000 -0.00347 -0.00355 2.18364 A2 2.08625 0.00025 0.00000 0.00005 -0.00004 2.08621 A3 1.95911 0.00021 0.00000 -0.00341 -0.00349 1.95562 A4 1.81652 0.00368 0.00000 -0.00811 -0.00815 1.80837 A5 2.19593 -0.00170 0.00000 0.00483 0.00479 2.20072 A6 2.26618 -0.00195 0.00000 0.00189 0.00185 2.26804 A7 1.81096 0.00411 0.00000 -0.00502 -0.00504 1.80592 A8 2.27425 -0.00219 0.00000 -0.00037 -0.00039 2.27386 A9 2.19329 -0.00182 0.00000 0.00429 0.00427 2.19755 A10 2.12433 -0.00015 0.00000 -0.00194 -0.00194 2.12239 A11 2.05686 0.00009 0.00000 0.00475 0.00475 2.06161 A12 2.01986 -0.00003 0.00000 -0.00294 -0.00294 2.01692 A13 2.20656 0.00051 0.00000 0.00066 0.00064 2.20720 A14 1.94232 -0.00005 0.00000 -0.00074 -0.00076 1.94156 A15 2.13250 -0.00045 0.00000 0.00065 0.00063 2.13313 A16 2.02958 0.00051 0.00000 0.00548 0.00548 2.03506 A17 1.76341 0.00311 0.00000 0.02617 0.02619 1.78960 A18 1.91256 -0.00053 0.00000 -0.01721 -0.01723 1.89533 A19 1.92946 -0.00211 0.00000 -0.00498 -0.00502 1.92443 A20 1.95148 -0.00021 0.00000 0.00122 0.00128 1.95276 A21 1.96344 -0.00041 0.00000 -0.00561 -0.00563 1.95780 A22 1.93636 0.00028 0.00000 0.00142 0.00134 1.93770 A23 2.09822 0.00039 0.00000 -0.00215 -0.00216 2.09606 A24 2.18969 -0.00025 0.00000 0.00094 0.00092 2.19061 A25 1.99512 -0.00015 0.00000 0.00107 0.00106 1.99619 A26 2.11507 0.00104 0.00000 0.00068 0.00068 2.11576 A27 1.93274 -0.00007 0.00000 -0.00198 -0.00198 1.93076 A28 1.92148 0.00040 0.00000 0.00235 0.00235 1.92383 A29 1.77779 -0.00006 0.00000 -0.00021 -0.00022 1.77757 A30 1.96685 -0.00007 0.00000 0.00094 0.00094 1.96779 A31 1.93347 -0.00007 0.00000 -0.00020 -0.00020 1.93327 A32 1.92266 -0.00013 0.00000 -0.00101 -0.00101 1.92164 D1 -1.13948 -0.00002 0.00000 -0.02207 -0.02208 -1.16156 D2 2.09634 -0.00037 0.00000 -0.00766 -0.00766 2.08868 D3 2.36549 0.00062 0.00000 0.00229 0.00229 2.36777 D4 -0.68188 0.00027 0.00000 0.01670 0.01671 -0.66517 D5 2.86340 0.00037 0.00000 0.00681 0.00679 2.87019 D6 -0.34202 0.00048 0.00000 0.01668 0.01666 -0.32536 D7 -0.61887 -0.00021 0.00000 -0.01540 -0.01538 -0.63425 D8 2.45889 -0.00010 0.00000 -0.00552 -0.00551 2.45339 D9 -0.35008 -0.00149 0.00000 -0.00014 -0.00016 -0.35024 D10 2.69013 -0.00050 0.00000 -0.01182 -0.01182 2.67831 D11 2.69198 -0.00108 0.00000 -0.01517 -0.01517 2.67680 D12 -0.55100 -0.00010 0.00000 -0.02685 -0.02683 -0.57783 D13 -1.05236 0.00093 0.00000 -0.00084 -0.00085 -1.05321 D14 2.53174 0.00114 0.00000 0.00015 0.00014 2.53187 D15 2.18438 0.00005 0.00000 0.01044 0.01045 2.19482 D16 -0.51471 0.00027 0.00000 0.01143 0.01144 -0.50328 D17 -2.95931 -0.00098 0.00000 -0.02847 -0.02848 -2.98779 D18 0.20224 -0.00045 0.00000 -0.01933 -0.01933 0.18291 D19 0.59855 -0.00074 0.00000 -0.02765 -0.02765 0.57090 D20 -2.52308 -0.00021 0.00000 -0.01850 -0.01850 -2.54159 D21 3.06732 0.00059 0.00000 0.03868 0.03868 3.10600 D22 -0.13496 0.00074 0.00000 0.04807 0.04807 -0.08688 D23 3.13293 -0.00042 0.00000 -0.18323 -0.18316 2.94976 D24 -1.08885 0.00070 0.00000 -0.17564 -0.17576 -1.26460 D25 1.05068 -0.00070 0.00000 -0.18871 -0.18866 0.86202 D26 0.06011 -0.00032 0.00000 0.02376 0.02376 0.08387 D27 -3.09932 -0.00079 0.00000 0.01559 0.01559 -3.08373 D28 -1.06797 -0.00012 0.00000 -0.03020 -0.03020 -1.09817 D29 1.11878 0.00003 0.00000 -0.02871 -0.02871 1.09007 D30 -3.12482 0.00003 0.00000 -0.02899 -0.02899 3.12937 Item Value Threshold Converged? Maximum Force 0.004106 0.000450 NO RMS Force 0.001023 0.000300 NO Maximum Displacement 0.392296 0.001800 NO RMS Displacement 0.074542 0.001200 NO Predicted change in Energy=-1.613729D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.228383 1.313873 0.025879 2 6 0 -2.303332 2.568582 -0.645120 3 6 0 -1.165716 2.583548 -1.436927 4 6 0 -0.320184 1.614584 -0.821805 5 6 0 -2.339728 -0.009180 -0.627998 6 1 0 -2.443245 1.261641 1.099735 7 1 0 -3.029073 3.341662 -0.464051 8 1 0 -0.967756 3.098845 -2.364414 9 8 0 -2.024416 -1.079912 -0.149043 10 8 0 -2.923748 0.095221 -1.864655 11 6 0 -3.049294 -1.135775 -2.632508 12 1 0 -3.707218 -0.836553 -3.455559 13 1 0 -2.055664 -1.427649 -2.989502 14 1 0 -3.492128 -1.924238 -2.015201 15 1 0 0.015001 1.721458 0.211668 16 6 0 0.555219 0.788788 -1.699123 17 8 0 1.251749 -0.279052 -1.172998 18 8 0 0.751246 0.980978 -2.877729 19 6 0 1.073928 -0.684981 0.203022 20 1 0 1.387150 0.109882 0.881781 21 1 0 0.035997 -1.005436 0.373773 22 1 0 1.752125 -1.547485 0.273369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424834 0.000000 3 C 2.209329 1.386128 0.000000 4 C 2.109554 2.207760 1.425549 0.000000 5 C 1.480008 2.578077 2.958870 2.598602 0.000000 6 H 1.096385 2.184535 3.132757 2.885181 2.147269 7 H 2.234516 1.075704 2.234574 3.232470 3.424941 8 H 3.238643 2.240739 1.079330 2.236520 3.815399 9 O 2.408819 3.692614 3.977053 3.258424 1.214614 10 O 2.354307 2.826605 3.076589 3.189757 1.371604 11 C 3.706978 4.269477 4.337124 4.276817 2.406399 12 H 4.351057 4.632970 4.714997 4.941330 3.248026 13 H 4.079007 4.639756 4.392289 4.118979 2.769376 14 H 4.030933 4.845183 5.105559 4.899866 2.630552 15 H 2.287666 2.612733 2.203442 1.091713 3.040543 16 C 3.316593 3.528442 2.500306 1.489281 3.188226 17 O 4.010740 4.585441 3.756098 2.485994 3.642605 18 O 4.173721 4.103105 2.884248 2.403382 3.949155 19 C 3.864202 4.765596 4.288207 2.877815 3.577758 20 H 3.905668 4.690020 4.244120 2.842767 4.022839 21 H 3.260007 4.391379 4.195659 2.901857 2.764081 22 H 4.908469 5.850843 5.338946 3.936058 4.463419 6 7 8 9 10 6 H 0.000000 7 H 2.667416 0.000000 8 H 4.189596 2.814137 0.000000 9 O 2.686584 4.545205 4.846278 0.000000 10 O 3.221649 3.537253 3.619036 2.265626 0.000000 11 C 4.477112 4.974942 4.726170 2.687209 1.456266 12 H 5.172113 5.183288 4.917582 3.718077 2.003249 13 H 4.909619 5.483772 4.697173 2.861836 2.082783 14 H 4.577424 5.509100 5.632563 2.519843 2.103315 15 H 2.653878 3.513978 3.082078 3.483821 3.948672 16 C 4.128920 4.570527 2.845774 3.542501 3.551289 17 O 4.603480 5.651337 4.213770 3.524645 4.248911 18 O 5.109184 5.068479 2.775576 4.404236 3.913625 19 C 4.118729 5.787353 5.007748 3.143192 4.567868 20 H 4.005742 5.635484 5.001726 3.757258 5.111454 21 H 3.437047 5.384595 5.034909 2.127013 3.870671 22 H 5.116170 6.878037 5.995334 3.828749 5.397538 11 12 13 14 15 11 C 0.000000 12 H 1.095360 0.000000 13 H 1.095416 1.815003 0.000000 14 H 1.094917 1.817678 1.805350 0.000000 15 H 5.063893 5.817808 4.944898 5.527205 0.000000 16 C 4.191380 4.888269 3.659834 4.882769 2.193816 17 O 4.622025 5.487463 3.944356 5.091200 2.729264 18 O 4.357164 4.849248 3.700368 5.214447 3.261095 19 C 5.024381 6.022254 4.531899 5.225432 2.629135 20 H 5.795163 6.757281 5.404054 6.028060 2.220139 21 H 4.309725 5.357608 3.983080 4.358791 2.731788 22 H 5.627366 6.649418 5.015969 5.734256 3.702350 16 17 18 19 20 16 C 0.000000 17 O 1.379218 0.000000 18 O 1.210154 2.178137 0.000000 19 C 2.461547 1.445625 3.517182 0.000000 20 H 2.795370 2.095644 3.911150 1.091160 0.000000 21 H 2.790292 2.097186 3.876814 1.099612 1.824177 22 H 3.283517 1.987782 4.162247 1.099460 1.802842 21 22 21 H 0.000000 22 H 1.802497 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 1.061142 0.889233 -1.238102 2 6 0 1.152634 2.135208 -0.553027 3 6 0 0.078098 2.105987 0.322113 4 6 0 -0.784994 1.122993 -0.244443 5 6 0 1.257277 -0.439939 -0.617413 6 1 0 1.195597 0.859430 -2.325804 7 1 0 1.841466 2.931144 -0.774687 8 1 0 -0.063081 2.601320 1.270620 9 8 0 0.935732 -1.511742 -1.089784 10 8 0 1.930016 -0.337903 0.573515 11 6 0 2.146428 -1.576398 1.308367 12 1 0 2.856323 -1.271263 2.084739 13 1 0 1.190858 -1.901620 1.733868 14 1 0 2.562507 -2.342556 0.646005 15 1 0 -1.200060 1.236062 -1.247823 16 6 0 -1.568983 0.259549 0.681724 17 8 0 -2.274158 -0.819415 0.191001 18 8 0 -1.680534 0.428176 1.874869 19 6 0 -2.189892 -1.199183 -1.201302 20 1 0 -2.574860 -0.403253 -1.840774 21 1 0 -1.159547 -1.487556 -1.455030 22 1 0 -2.847911 -2.079331 -1.235426 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1324966 0.8210074 0.7119149 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.4332550834 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_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999885 -0.001571 -0.012415 -0.008544 Ang= -1.74 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) = -0.142851420937 A.U. after 15 cycles NFock= 14 Conv=0.85D-08 -V/T= 0.9964 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 0.000065737 -0.000093622 0.000042335 2 6 0.000327772 0.000129456 -0.000388456 3 6 -0.000419083 0.000178525 0.000155746 4 6 -0.000197241 -0.000216347 0.000226305 5 6 0.000233728 -0.000374065 -0.000138865 6 1 0.000047740 0.000010639 0.000017514 7 1 -0.000001719 -0.000020851 0.000022379 8 1 0.000038601 0.000005204 0.000018404 9 8 -0.000150538 0.000106890 -0.000073755 10 8 -0.000413618 0.000291476 -0.000297601 11 6 0.000311564 -0.000301782 0.000412766 12 1 0.000084741 0.000275965 0.000209711 13 1 -0.000057312 -0.000023692 -0.000088042 14 1 0.000046897 -0.000036501 -0.000049943 15 1 0.000091609 0.000094708 -0.000025679 16 6 0.000034493 -0.000001572 0.000010910 17 8 0.000008947 -0.000022076 -0.000025731 18 8 0.000007331 -0.000015735 -0.000002613 19 6 -0.000067758 -0.000015935 0.000000879 20 1 0.000002902 0.000004844 0.000002408 21 1 0.000008427 0.000032259 -0.000023516 22 1 -0.000003221 -0.000007788 -0.000005156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000419083 RMS 0.000164827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000739784 RMS 0.000171097 Search for a saddle point. Step number 34 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 6 7 8 15 16 17 18 19 20 21 22 24 25 26 29 30 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13073 0.00031 0.00256 0.00617 0.00690 Eigenvalues --- 0.01251 0.01850 0.02516 0.02643 0.03554 Eigenvalues --- 0.04360 0.05271 0.05524 0.06001 0.06020 Eigenvalues --- 0.06032 0.06102 0.06408 0.08122 0.09189 Eigenvalues --- 0.09432 0.11041 0.11311 0.11322 0.11433 Eigenvalues --- 0.13956 0.14120 0.14298 0.14525 0.14848 Eigenvalues --- 0.15113 0.15367 0.16439 0.17724 0.18903 Eigenvalues --- 0.21740 0.24238 0.25285 0.25433 0.25840 Eigenvalues --- 0.26128 0.26249 0.26703 0.27156 0.27234 Eigenvalues --- 0.27687 0.27913 0.30857 0.35304 0.36323 Eigenvalues --- 0.37292 0.39518 0.40764 0.50120 0.51166 Eigenvalues --- 0.64790 0.71124 0.89806 0.92053 1.21221 Eigenvectors required to have negative eigenvalues: D1 D2 A4 A7 D13 1 -0.40339 -0.36628 -0.29274 -0.27113 -0.25693 D15 R4 D3 R6 R1 1 -0.25528 -0.20183 -0.19464 0.19027 0.18930 RFO step: Lambda0=1.822825080D-06 Lambda=-3.28735148D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06026920 RMS(Int)= 0.00451740 Iteration 2 RMS(Cart)= 0.00484614 RMS(Int)= 0.00001595 Iteration 3 RMS(Cart)= 0.00002416 RMS(Int)= 0.00000427 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000427 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69255 0.00015 0.00000 -0.00008 -0.00008 2.69247 R2 2.79681 0.00006 0.00000 0.00009 0.00009 2.79690 R3 2.07187 0.00001 0.00000 -0.00027 -0.00027 2.07160 R4 2.61940 -0.00060 0.00000 -0.00025 -0.00025 2.61915 R5 2.03279 -0.00001 0.00000 0.00015 0.00015 2.03293 R6 2.69390 0.00010 0.00000 0.00024 0.00024 2.69414 R7 2.03964 -0.00001 0.00000 0.00000 0.00000 2.03964 R8 2.06304 0.00001 0.00000 -0.00036 -0.00036 2.06268 R9 2.81433 0.00003 0.00000 0.00035 0.00035 2.81468 R10 2.29529 -0.00016 0.00000 -0.00004 -0.00004 2.29525 R11 2.59196 -0.00014 0.00000 0.00000 0.00000 2.59195 R12 2.75194 -0.00022 0.00000 0.00018 0.00018 2.75212 R13 2.06993 -0.00013 0.00000 -0.00045 -0.00045 2.06948 R14 2.07004 -0.00002 0.00000 -0.00012 -0.00012 2.06992 R15 2.06909 -0.00002 0.00000 0.00068 0.00068 2.06977 R16 2.60634 -0.00004 0.00000 -0.00027 -0.00027 2.60607 R17 2.28686 0.00000 0.00000 0.00022 0.00022 2.28708 R18 2.73184 -0.00002 0.00000 0.00009 0.00009 2.73192 R19 2.06199 0.00001 0.00000 0.00013 0.00013 2.06212 R20 2.07797 -0.00002 0.00000 -0.00029 -0.00029 2.07768 R21 2.07768 0.00000 0.00000 0.00000 0.00000 2.07768 A1 2.18364 0.00003 0.00000 -0.00008 -0.00008 2.18355 A2 2.08621 -0.00001 0.00000 0.00033 0.00033 2.08654 A3 1.95562 0.00000 0.00000 0.00134 0.00134 1.95696 A4 1.80837 -0.00045 0.00000 0.00137 0.00137 1.80975 A5 2.20072 0.00019 0.00000 -0.00093 -0.00093 2.19979 A6 2.26804 0.00025 0.00000 -0.00037 -0.00037 2.26767 A7 1.80592 -0.00050 0.00000 0.00018 0.00018 1.80610 A8 2.27386 0.00028 0.00000 0.00066 0.00066 2.27452 A9 2.19755 0.00021 0.00000 -0.00067 -0.00067 2.19688 A10 2.12239 -0.00002 0.00000 -0.00036 -0.00036 2.12203 A11 2.06161 0.00004 0.00000 -0.00099 -0.00099 2.06062 A12 2.01692 -0.00002 0.00000 0.00062 0.00062 2.01754 A13 2.20720 0.00004 0.00000 0.00056 0.00056 2.20776 A14 1.94156 0.00005 0.00000 -0.00108 -0.00108 1.94048 A15 2.13313 -0.00010 0.00000 0.00031 0.00030 2.13344 A16 2.03506 -0.00074 0.00000 -0.00143 -0.00143 2.03363 A17 1.78960 -0.00059 0.00000 -0.00099 -0.00100 1.78860 A18 1.89533 0.00019 0.00000 -0.00961 -0.00961 1.88573 A19 1.92443 0.00019 0.00000 0.00907 0.00907 1.93350 A20 1.95276 0.00005 0.00000 -0.00004 -0.00005 1.95271 A21 1.95780 0.00014 0.00000 0.00001 0.00000 1.95780 A22 1.93770 0.00000 0.00000 0.00125 0.00126 1.93897 A23 2.09606 -0.00006 0.00000 0.00058 0.00058 2.09664 A24 2.19061 0.00005 0.00000 -0.00057 -0.00057 2.19005 A25 1.99619 0.00001 0.00000 -0.00005 -0.00005 1.99613 A26 2.11576 -0.00016 0.00000 -0.00075 -0.00075 2.11500 A27 1.93076 0.00000 0.00000 -0.00173 -0.00173 1.92903 A28 1.92383 -0.00005 0.00000 0.00146 0.00146 1.92528 A29 1.77757 0.00001 0.00000 -0.00005 -0.00005 1.77753 A30 1.96779 0.00001 0.00000 0.00028 0.00028 1.96807 A31 1.93327 0.00001 0.00000 0.00031 0.00031 1.93358 A32 1.92164 0.00002 0.00000 -0.00028 -0.00028 1.92136 D1 -1.16156 0.00001 0.00000 0.00568 0.00568 -1.15588 D2 2.08868 0.00008 0.00000 0.00501 0.00501 2.09369 D3 2.36777 -0.00008 0.00000 0.00025 0.00025 2.36802 D4 -0.66517 0.00000 0.00000 -0.00043 -0.00043 -0.66560 D5 2.87019 -0.00003 0.00000 -0.01584 -0.01584 2.85435 D6 -0.32536 -0.00010 0.00000 -0.02026 -0.02026 -0.34562 D7 -0.63425 0.00005 0.00000 -0.01092 -0.01092 -0.64517 D8 2.45339 -0.00003 0.00000 -0.01534 -0.01534 2.43805 D9 -0.35024 0.00017 0.00000 -0.00062 -0.00062 -0.35086 D10 2.67831 0.00005 0.00000 0.00098 0.00098 2.67929 D11 2.67680 0.00008 0.00000 0.00004 0.00004 2.67685 D12 -0.57783 -0.00004 0.00000 0.00165 0.00165 -0.57618 D13 -1.05321 -0.00010 0.00000 -0.00223 -0.00223 -1.05544 D14 2.53187 -0.00012 0.00000 -0.00052 -0.00052 2.53135 D15 2.19482 0.00000 0.00000 -0.00385 -0.00385 2.19098 D16 -0.50328 -0.00001 0.00000 -0.00214 -0.00214 -0.50542 D17 -2.98779 0.00012 0.00000 -0.01185 -0.01185 -2.99964 D18 0.18291 0.00004 0.00000 -0.01008 -0.01008 0.17283 D19 0.57090 0.00011 0.00000 -0.01003 -0.01003 0.56087 D20 -2.54159 0.00003 0.00000 -0.00826 -0.00826 -2.54984 D21 3.10600 -0.00010 0.00000 -0.01279 -0.01279 3.09321 D22 -0.08688 -0.00017 0.00000 -0.01697 -0.01697 -0.10386 D23 2.94976 -0.00003 0.00000 -0.14030 -0.14031 2.80946 D24 -1.26460 -0.00018 0.00000 -0.14503 -0.14500 -1.40961 D25 0.86202 0.00005 0.00000 -0.14399 -0.14401 0.71802 D26 0.08387 0.00002 0.00000 0.01728 0.01728 0.10116 D27 -3.08373 0.00009 0.00000 0.01569 0.01569 -3.06804 D28 -1.09817 -0.00001 0.00000 -0.02608 -0.02608 -1.12425 D29 1.09007 -0.00003 0.00000 -0.02591 -0.02591 1.06416 D30 3.12937 -0.00002 0.00000 -0.02565 -0.02565 3.10372 Item Value Threshold Converged? Maximum Force 0.000740 0.000450 NO RMS Force 0.000171 0.000300 YES Maximum Displacement 0.304608 0.001800 NO RMS Displacement 0.061322 0.001200 NO Predicted change in Energy=-1.661186D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.234973 1.319515 0.019989 2 6 0 -2.298971 2.573220 -0.653926 3 6 0 -1.157310 2.581900 -1.439745 4 6 0 -0.318858 1.610448 -0.818586 5 6 0 -2.343183 -0.004341 -0.632898 6 1 0 -2.456468 1.270291 1.092493 7 1 0 -3.022220 3.349991 -0.478301 8 1 0 -0.951228 3.095400 -2.366460 9 8 0 -2.022134 -1.073851 -0.155077 10 8 0 -2.936995 0.097810 -1.865069 11 6 0 -3.045677 -1.131457 -2.638420 12 1 0 -3.825618 -0.884797 -3.366525 13 1 0 -2.079785 -1.315055 -3.121267 14 1 0 -3.330936 -1.971081 -1.995544 15 1 0 0.012938 1.719118 0.215591 16 6 0 0.556643 0.779618 -1.691353 17 8 0 1.257605 -0.281996 -1.158929 18 8 0 0.750127 0.964111 -2.871727 19 6 0 1.068517 -0.690093 0.214995 20 1 0 1.392131 0.098458 0.896344 21 1 0 0.025633 -0.995371 0.382353 22 1 0 1.733294 -1.563038 0.284656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424792 0.000000 3 C 2.210384 1.385994 0.000000 4 C 2.111716 2.207915 1.425678 0.000000 5 C 1.480056 2.578025 2.957353 2.596134 0.000000 6 H 1.096243 2.184585 3.133746 2.887439 2.148137 7 H 2.234029 1.075782 2.234330 3.232641 3.425862 8 H 3.239893 2.240950 1.079330 2.236267 3.814600 9 O 2.409180 3.691424 3.970240 3.247592 1.214594 10 O 2.353474 2.828709 3.085268 3.199662 1.371602 11 C 3.705623 4.268538 4.334948 4.273802 2.405412 12 H 4.342536 4.652604 4.780203 5.001560 3.231955 13 H 4.102747 4.610260 4.343355 4.118467 2.824771 14 H 4.011425 4.849284 5.075746 4.825473 2.588538 15 H 2.291516 2.613518 2.203182 1.091522 3.039992 16 C 3.318629 3.528143 2.499832 1.489464 3.184950 17 O 4.019052 4.588738 3.756670 2.486446 3.649585 18 O 4.171229 4.099375 2.882035 2.403304 3.939393 19 C 3.871640 4.769089 4.289337 2.878470 3.581742 20 H 3.926176 4.706593 4.257281 2.855622 4.037539 21 H 3.255816 4.383206 4.185243 2.889847 2.761189 22 H 4.911853 5.852242 5.339444 3.936939 4.459721 6 7 8 9 10 6 H 0.000000 7 H 2.666951 0.000000 8 H 4.190601 2.814066 0.000000 9 O 2.690739 4.546980 4.839392 0.000000 10 O 3.217575 3.536534 3.630456 2.265796 0.000000 11 C 4.476078 4.974942 4.725146 2.686624 1.456359 12 H 5.138270 5.188518 5.010411 3.688048 2.002384 13 H 4.957991 5.443906 4.614704 2.976539 2.075820 14 H 4.561486 5.541763 5.609797 2.430083 2.110100 15 H 2.658640 3.514743 3.080708 3.475570 3.957258 16 C 4.131512 4.570183 2.844696 3.527829 3.563782 17 O 4.612248 5.654333 4.212348 3.520147 4.270544 18 O 5.107939 5.064732 2.773499 4.383937 3.919018 19 C 4.127787 5.791120 5.007319 3.136295 4.581657 20 H 4.027825 5.652310 5.011874 3.759920 5.134854 21 H 3.434872 5.377016 5.024404 2.118570 3.875966 22 H 5.121958 6.880035 5.994675 3.812599 5.402900 11 12 13 14 15 11 C 0.000000 12 H 1.095120 0.000000 13 H 1.095353 1.814720 0.000000 14 H 1.095276 1.817777 1.806378 0.000000 15 H 5.062241 5.860584 4.971953 5.448686 0.000000 16 C 4.186390 4.978021 3.658287 4.772017 2.194245 17 O 4.629116 5.574586 4.007013 4.960609 2.728178 18 O 4.342116 4.959912 3.642152 5.102756 3.262670 19 C 5.026268 6.067764 4.629582 5.087495 2.630313 20 H 5.805289 6.809093 5.494853 5.912138 2.234308 21 H 4.310050 5.375728 4.100040 4.227643 2.719636 22 H 5.618648 6.685256 5.118728 5.568864 3.706339 16 17 18 19 20 16 C 0.000000 17 O 1.379074 0.000000 18 O 1.210272 2.178071 0.000000 19 C 2.460941 1.445672 3.516478 0.000000 20 H 2.803246 2.094514 3.919168 1.091226 0.000000 21 H 2.780793 2.098144 3.866975 1.099459 1.824271 22 H 3.282858 1.987785 4.161232 1.099461 1.803088 21 22 21 H 0.000000 22 H 1.802193 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 1.066550 0.890224 -1.236945 2 6 0 1.160909 2.132939 -0.546446 3 6 0 0.087331 2.103766 0.329658 4 6 0 -0.779943 1.125977 -0.239836 5 6 0 1.253587 -0.442351 -0.620645 6 1 0 1.200579 0.864559 -2.324661 7 1 0 1.852078 2.927725 -0.765326 8 1 0 -0.052320 2.596423 1.279784 9 8 0 0.915514 -1.509800 -1.091279 10 8 0 1.943996 -0.349440 0.560877 11 6 0 2.139500 -1.589573 1.299002 12 1 0 2.971366 -1.339417 1.965866 13 1 0 1.220067 -1.801922 1.855193 14 1 0 2.387613 -2.411562 0.618999 15 1 0 -1.197201 1.245833 -1.241310 16 6 0 -1.564800 0.261677 0.685090 17 8 0 -2.286059 -0.804909 0.191101 18 8 0 -1.664744 0.421250 1.880626 19 6 0 -2.201945 -1.184687 -1.201257 20 1 0 -2.595495 -0.391245 -1.838707 21 1 0 -1.170463 -1.464965 -1.458742 22 1 0 -2.853016 -2.070062 -1.233412 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1340901 0.8203915 0.7116746 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.4441628409 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_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.001766 -0.002038 0.002824 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) = -0.142858911875 A.U. after 13 cycles NFock= 12 Conv=0.10D-07 -V/T= 0.9964 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 0.000203557 0.000160004 -0.000012420 2 6 -0.000023143 -0.000105567 -0.000103821 3 6 -0.000035633 -0.000061701 0.000246191 4 6 0.000000074 -0.000002409 -0.000230823 5 6 -0.000065533 0.000221849 0.000049462 6 1 -0.000045082 -0.000022428 0.000007413 7 1 0.000014137 0.000010490 0.000040119 8 1 -0.000053305 -0.000036637 -0.000035200 9 8 -0.000030292 -0.000076206 0.000082110 10 8 0.000226307 -0.000103589 0.000122297 11 6 -0.000146354 0.000145016 -0.000215376 12 1 -0.000044351 -0.000121751 -0.000090308 13 1 0.000033309 0.000016867 0.000026732 14 1 -0.000036725 -0.000049851 0.000024021 15 1 -0.000072009 -0.000058658 0.000032992 16 6 0.000100990 0.000107030 0.000001673 17 8 -0.000146392 -0.000102410 -0.000028818 18 8 0.000019377 0.000031252 0.000016789 19 6 0.000101964 0.000077957 0.000043139 20 1 -0.000011516 0.000001258 -0.000002885 21 1 0.000001465 -0.000037222 0.000016430 22 1 0.000009157 0.000006705 0.000010283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000246191 RMS 0.000093039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000461365 RMS 0.000087765 Search for a saddle point. Step number 35 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 6 7 8 15 18 19 20 21 22 24 25 26 28 29 30 32 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15802 0.00036 0.00169 0.00367 0.00679 Eigenvalues --- 0.01148 0.01870 0.02505 0.02727 0.03918 Eigenvalues --- 0.04639 0.05278 0.05534 0.06001 0.06018 Eigenvalues --- 0.06033 0.06101 0.06486 0.08293 0.09188 Eigenvalues --- 0.09482 0.11047 0.11304 0.11311 0.11423 Eigenvalues --- 0.13957 0.14125 0.14328 0.14529 0.14853 Eigenvalues --- 0.15124 0.15372 0.16453 0.17719 0.18905 Eigenvalues --- 0.21740 0.24238 0.25187 0.25391 0.25838 Eigenvalues --- 0.26127 0.26257 0.26703 0.27124 0.27228 Eigenvalues --- 0.27687 0.27809 0.30842 0.35029 0.36325 Eigenvalues --- 0.37268 0.39511 0.40760 0.50026 0.51167 Eigenvalues --- 0.64686 0.71105 0.89806 0.92053 1.20321 Eigenvectors required to have negative eigenvalues: D1 D2 A4 A7 D15 1 -0.37053 -0.34816 -0.31746 -0.29871 -0.26693 D13 R4 R6 R1 D3 1 -0.25732 -0.22287 0.20852 0.20496 -0.19919 RFO step: Lambda0=2.156345674D-07 Lambda=-1.24046343D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01753267 RMS(Int)= 0.00030553 Iteration 2 RMS(Cart)= 0.00032899 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69247 -0.00015 0.00000 -0.00003 -0.00003 2.69243 R2 2.79690 -0.00002 0.00000 -0.00017 -0.00017 2.79673 R3 2.07160 0.00002 0.00000 0.00012 0.00012 2.07172 R4 2.61915 -0.00011 0.00000 -0.00035 -0.00035 2.61880 R5 2.03293 0.00000 0.00000 0.00001 0.00001 2.03294 R6 2.69414 -0.00008 0.00000 -0.00015 -0.00015 2.69399 R7 2.03964 0.00000 0.00000 0.00010 0.00010 2.03974 R8 2.06268 0.00000 0.00000 0.00012 0.00012 2.06280 R9 2.81468 -0.00004 0.00000 -0.00026 -0.00026 2.81442 R10 2.29525 0.00009 0.00000 0.00008 0.00008 2.29533 R11 2.59195 0.00010 0.00000 0.00005 0.00005 2.59201 R12 2.75212 0.00016 0.00000 -0.00005 -0.00005 2.75207 R13 2.06948 0.00006 0.00000 0.00013 0.00013 2.06961 R14 2.06992 0.00001 0.00000 0.00007 0.00007 2.06999 R15 2.06977 0.00006 0.00000 0.00001 0.00001 2.06978 R16 2.60607 0.00003 0.00000 0.00007 0.00007 2.60614 R17 2.28708 -0.00001 0.00000 -0.00007 -0.00007 2.28701 R18 2.73192 0.00004 0.00000 -0.00003 -0.00003 2.73189 R19 2.06212 0.00000 0.00000 -0.00010 -0.00010 2.06202 R20 2.07768 0.00001 0.00000 0.00007 0.00007 2.07774 R21 2.07768 0.00000 0.00000 0.00003 0.00003 2.07771 A1 2.18355 -0.00009 0.00000 -0.00001 -0.00001 2.18354 A2 2.08654 0.00003 0.00000 0.00001 0.00001 2.08655 A3 1.95696 0.00002 0.00000 -0.00032 -0.00032 1.95664 A4 1.80975 0.00014 0.00000 -0.00017 -0.00017 1.80958 A5 2.19979 -0.00008 0.00000 0.00002 0.00002 2.19981 A6 2.26767 -0.00006 0.00000 0.00029 0.00029 2.26795 A7 1.80610 0.00021 0.00000 0.00050 0.00050 1.80660 A8 2.27452 -0.00013 0.00000 -0.00033 -0.00033 2.27419 A9 2.19688 -0.00008 0.00000 -0.00011 -0.00011 2.19677 A10 2.12203 -0.00003 0.00000 0.00015 0.00015 2.12218 A11 2.06062 0.00006 0.00000 0.00039 0.00039 2.06101 A12 2.01754 -0.00003 0.00000 -0.00018 -0.00018 2.01736 A13 2.20776 0.00000 0.00000 -0.00072 -0.00072 2.20704 A14 1.94048 -0.00006 0.00000 0.00083 0.00083 1.94130 A15 2.13344 0.00006 0.00000 -0.00004 -0.00004 2.13339 A16 2.03363 0.00046 0.00000 0.00109 0.00109 2.03471 A17 1.78860 0.00025 0.00000 0.00094 0.00094 1.78954 A18 1.88573 -0.00009 0.00000 0.00164 0.00164 1.88737 A19 1.93350 -0.00002 0.00000 -0.00187 -0.00187 1.93163 A20 1.95271 -0.00003 0.00000 0.00006 0.00006 1.95277 A21 1.95780 -0.00008 0.00000 -0.00038 -0.00038 1.95743 A22 1.93897 -0.00001 0.00000 -0.00027 -0.00027 1.93870 A23 2.09664 -0.00002 0.00000 -0.00008 -0.00008 2.09656 A24 2.19005 0.00000 0.00000 0.00025 0.00025 2.19029 A25 1.99613 0.00002 0.00000 -0.00010 -0.00010 1.99603 A26 2.11500 0.00009 0.00000 0.00056 0.00056 2.11556 A27 1.92903 -0.00001 0.00000 0.00121 0.00121 1.93024 A28 1.92528 0.00004 0.00000 -0.00094 -0.00094 1.92434 A29 1.77753 0.00000 0.00000 -0.00001 -0.00001 1.77751 A30 1.96807 0.00000 0.00000 -0.00012 -0.00012 1.96794 A31 1.93358 -0.00001 0.00000 -0.00022 -0.00022 1.93336 A32 1.92136 -0.00002 0.00000 0.00010 0.00010 1.92146 D1 -1.15588 -0.00004 0.00000 -0.00184 -0.00184 -1.15773 D2 2.09369 -0.00004 0.00000 -0.00311 -0.00311 2.09058 D3 2.36802 0.00007 0.00000 -0.00072 -0.00072 2.36730 D4 -0.66560 0.00007 0.00000 -0.00199 -0.00199 -0.66759 D5 2.85435 0.00013 0.00000 0.01372 0.01372 2.86807 D6 -0.34562 0.00014 0.00000 0.01491 0.01491 -0.33071 D7 -0.64517 0.00002 0.00000 0.01273 0.01273 -0.63244 D8 2.43805 0.00003 0.00000 0.01391 0.01391 2.45196 D9 -0.35086 -0.00003 0.00000 0.00049 0.00049 -0.35038 D10 2.67929 0.00001 0.00000 0.00107 0.00107 2.68036 D11 2.67685 -0.00004 0.00000 0.00180 0.00180 2.67864 D12 -0.57618 0.00000 0.00000 0.00238 0.00238 -0.57380 D13 -1.05544 0.00008 0.00000 0.00143 0.00143 -1.05401 D14 2.53135 0.00010 0.00000 0.00057 0.00057 2.53192 D15 2.19098 0.00005 0.00000 0.00091 0.00091 2.19188 D16 -0.50542 0.00006 0.00000 0.00004 0.00004 -0.50538 D17 -2.99964 -0.00007 0.00000 0.01526 0.01526 -2.98439 D18 0.17283 -0.00004 0.00000 0.01226 0.01226 0.18509 D19 0.56087 -0.00005 0.00000 0.01437 0.01437 0.57524 D20 -2.54984 -0.00002 0.00000 0.01137 0.01137 -2.53847 D21 3.09321 0.00002 0.00000 0.00194 0.00194 3.09516 D22 -0.10386 0.00003 0.00000 0.00304 0.00304 -0.10082 D23 2.80946 0.00001 0.00000 0.02844 0.02844 2.83789 D24 -1.40961 0.00006 0.00000 0.02967 0.02967 -1.37994 D25 0.71802 -0.00002 0.00000 0.02924 0.02924 0.74725 D26 0.10116 -0.00012 0.00000 -0.02088 -0.02088 0.08028 D27 -3.06804 -0.00014 0.00000 -0.01819 -0.01819 -3.08623 D28 -1.12425 0.00003 0.00000 0.02114 0.02114 -1.10311 D29 1.06416 0.00005 0.00000 0.02117 0.02117 1.08533 D30 3.10372 0.00004 0.00000 0.02088 0.02088 3.12460 Item Value Threshold Converged? Maximum Force 0.000461 0.000450 NO RMS Force 0.000088 0.000300 YES Maximum Displacement 0.071258 0.001800 NO RMS Displacement 0.017560 0.001200 NO Predicted change in Energy=-6.133085D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.232785 1.320044 0.024362 2 6 0 -2.300650 2.573089 -0.650364 3 6 0 -1.161557 2.582509 -1.439567 4 6 0 -0.319787 1.612387 -0.821008 5 6 0 -2.343384 -0.004369 -0.626784 6 1 0 -2.450202 1.271487 1.097794 7 1 0 -3.025093 3.348562 -0.473890 8 1 0 -0.958968 3.096286 -2.366961 9 8 0 -2.031594 -1.074340 -0.143788 10 8 0 -2.925888 0.097753 -1.864374 11 6 0 -3.037818 -1.132628 -2.635439 12 1 0 -3.787910 -0.872839 -3.389966 13 1 0 -2.061619 -1.342922 -3.085652 14 1 0 -3.363812 -1.960761 -1.997030 15 1 0 0.014420 1.721003 0.212464 16 6 0 0.554470 0.782725 -1.695900 17 8 0 1.244421 -0.288687 -1.168651 18 8 0 0.753998 0.974046 -2.874140 19 6 0 1.063832 -0.691916 0.207835 20 1 0 1.386567 0.100231 0.885336 21 1 0 0.022980 -1.001299 0.380452 22 1 0 1.732910 -1.561561 0.277865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424775 0.000000 3 C 2.210077 1.385808 0.000000 4 C 2.111794 2.208141 1.425598 0.000000 5 C 1.479963 2.577920 2.957917 2.597415 0.000000 6 H 1.096305 2.184626 3.133303 2.887331 2.147880 7 H 2.234031 1.075788 2.234309 3.233183 3.424946 8 H 3.239764 2.240659 1.079383 2.236175 3.815610 9 O 2.408698 3.692255 3.975997 3.256901 1.214634 10 O 2.354084 2.827018 3.076904 3.189747 1.371631 11 C 3.706510 4.268053 4.330440 4.267898 2.406222 12 H 4.345664 4.646696 4.758279 4.980338 3.236677 13 H 4.097911 4.617673 4.350715 4.110527 2.813743 14 H 4.016084 4.847640 5.079567 4.839059 2.597368 15 H 2.290433 2.613441 2.203252 1.091585 3.039816 16 C 3.319157 3.528492 2.499935 1.489328 3.187488 17 O 4.012762 4.585402 3.755781 2.486299 3.639615 18 O 4.176351 4.102803 2.883488 2.403299 3.949896 19 C 3.866437 4.766184 4.288141 2.877974 3.574693 20 H 3.915217 4.697762 4.249684 2.847783 4.026161 21 H 3.256364 4.386125 4.190380 2.896955 2.758273 22 H 4.908630 5.850346 5.338617 3.936373 4.456389 6 7 8 9 10 6 H 0.000000 7 H 2.667383 0.000000 8 H 4.190250 2.813580 0.000000 9 O 2.686943 4.545115 4.846353 0.000000 10 O 3.221548 3.537096 3.621127 2.265829 0.000000 11 C 4.479073 4.975291 4.719895 2.687788 1.456333 12 H 5.150495 5.187063 4.980302 3.696339 2.003138 13 H 4.948470 5.455236 4.630218 2.954251 2.077022 14 H 4.567280 5.533859 5.611938 2.448479 2.108757 15 H 2.657111 3.515490 3.080961 3.482389 3.948874 16 C 4.131787 4.570568 2.844887 3.541958 3.551121 17 O 4.606643 5.651639 4.212946 3.521344 4.245567 18 O 5.111911 5.067648 2.774055 4.405704 3.915237 19 C 4.122550 5.788741 5.007172 3.138718 4.564591 20 H 4.017184 5.644634 5.005528 3.757996 5.114506 21 H 3.434642 5.379772 5.030179 2.121659 3.865615 22 H 5.118288 6.878447 5.994735 3.819249 5.389518 11 12 13 14 15 11 C 0.000000 12 H 1.095190 0.000000 13 H 1.095390 1.814846 0.000000 14 H 1.095282 1.817610 1.806247 0.000000 15 H 5.056671 5.844933 4.957332 5.463488 0.000000 16 C 4.178019 4.946415 3.646053 4.792737 2.194054 17 O 4.604484 5.531711 3.964367 4.971705 2.731160 18 O 4.344298 4.930111 3.652503 5.132132 3.260681 19 C 5.010186 6.042873 4.586863 5.106410 2.631248 20 H 5.787139 6.782351 5.453569 5.926366 2.227654 21 H 4.298992 5.362410 4.059081 4.247746 2.727494 22 H 5.606351 6.663841 5.075382 5.595631 3.705767 16 17 18 19 20 16 C 0.000000 17 O 1.379111 0.000000 18 O 1.210234 2.178004 0.000000 19 C 2.461346 1.445656 3.517101 0.000000 20 H 2.796598 2.095311 3.911183 1.091175 0.000000 21 H 2.788631 2.097488 3.876693 1.099494 1.824183 22 H 3.283313 1.987773 4.162056 1.099478 1.802922 21 22 21 H 0.000000 22 H 1.802298 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 1.070514 0.887519 -1.236668 2 6 0 1.163264 2.131824 -0.548855 3 6 0 0.086835 2.105139 0.323529 4 6 0 -0.779033 1.126094 -0.245744 5 6 0 1.256921 -0.443492 -0.617028 6 1 0 1.207488 0.859252 -2.324015 7 1 0 1.856325 2.925275 -0.766616 8 1 0 -0.055880 2.600908 1.271639 9 8 0 0.931665 -1.512845 -1.092453 10 8 0 1.928687 -0.346742 0.574920 11 6 0 2.123518 -1.585463 1.315538 12 1 0 2.922779 -1.320468 2.015823 13 1 0 1.188481 -1.823346 1.834189 14 1 0 2.417451 -2.397001 0.641259 15 1 0 -1.192219 1.242426 -1.249389 16 6 0 -1.567787 0.265103 0.678735 17 8 0 -2.273352 -0.813235 0.187499 18 8 0 -1.681965 0.434955 1.871538 19 6 0 -2.188630 -1.192458 -1.204957 20 1 0 -2.577600 -0.397740 -1.843542 21 1 0 -1.157597 -1.476701 -1.460032 22 1 0 -2.843115 -2.075274 -1.238638 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1316340 0.8225559 0.7130978 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.5203070162 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_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.001707 0.002851 -0.000461 Ang= 0.38 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) = -0.142864253709 A.U. after 13 cycles NFock= 12 Conv=0.48D-08 -V/T= 0.9964 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 0.000092582 0.000063566 0.000009378 2 6 -0.000115573 -0.000086784 -0.000086004 3 6 0.000090188 0.000059811 0.000091458 4 6 -0.000014433 0.000013454 -0.000068133 5 6 0.000024333 -0.000019048 -0.000004548 6 1 -0.000048301 -0.000008155 -0.000006682 7 1 0.000050142 0.000032192 0.000072725 8 1 -0.000038772 -0.000056965 -0.000043192 9 8 -0.000038704 -0.000002193 -0.000008584 10 8 -0.000034551 0.000030484 -0.000035827 11 6 0.000030280 -0.000028025 0.000035492 12 1 0.000011048 0.000034679 0.000021855 13 1 -0.000006930 -0.000003869 -0.000009529 14 1 0.000002302 -0.000015448 -0.000001510 15 1 -0.000034534 -0.000031663 0.000017137 16 6 0.000027952 0.000019761 0.000008785 17 8 0.000014342 0.000017039 0.000007007 18 8 -0.000018278 -0.000013808 -0.000006010 19 6 0.000009293 -0.000000049 0.000004916 20 1 0.000000174 0.000000363 -0.000000852 21 1 -0.000002071 -0.000005561 0.000002031 22 1 -0.000000491 0.000000219 0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115573 RMS 0.000038946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071462 RMS 0.000022548 Search for a saddle point. Step number 36 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 6 7 8 15 18 19 20 21 22 24 25 26 28 29 30 33 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15643 0.00044 0.00216 0.00419 0.00673 Eigenvalues --- 0.01133 0.01860 0.02528 0.02745 0.03794 Eigenvalues --- 0.04605 0.05283 0.05539 0.06002 0.06019 Eigenvalues --- 0.06034 0.06102 0.06514 0.08206 0.09186 Eigenvalues --- 0.09448 0.11043 0.11298 0.11310 0.11419 Eigenvalues --- 0.13955 0.14127 0.14351 0.14528 0.14858 Eigenvalues --- 0.15120 0.15370 0.16453 0.17714 0.18904 Eigenvalues --- 0.21746 0.24238 0.25156 0.25389 0.25837 Eigenvalues --- 0.26127 0.26264 0.26701 0.27123 0.27225 Eigenvalues --- 0.27687 0.27786 0.30839 0.35028 0.36324 Eigenvalues --- 0.37267 0.39504 0.40759 0.49961 0.51166 Eigenvalues --- 0.64627 0.71112 0.89804 0.92053 1.20009 Eigenvectors required to have negative eigenvalues: D1 D2 A4 A7 D15 1 -0.37304 -0.35194 -0.31338 -0.29479 -0.26958 D13 R4 R6 R1 D3 1 -0.25750 -0.22310 0.20690 0.20345 -0.19964 RFO step: Lambda0=3.306194905D-08 Lambda=-1.20765094D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00644198 RMS(Int)= 0.00004431 Iteration 2 RMS(Cart)= 0.00004633 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69243 -0.00004 0.00000 0.00000 0.00000 2.69243 R2 2.79673 0.00001 0.00000 0.00014 0.00014 2.79687 R3 2.07172 0.00000 0.00000 0.00005 0.00005 2.07176 R4 2.61880 0.00002 0.00000 0.00005 0.00005 2.61885 R5 2.03294 0.00000 0.00000 -0.00003 -0.00003 2.03291 R6 2.69399 -0.00003 0.00000 -0.00006 -0.00006 2.69393 R7 2.03974 0.00000 0.00000 -0.00001 -0.00001 2.03973 R8 2.06280 0.00000 0.00000 0.00016 0.00016 2.06296 R9 2.81442 0.00000 0.00000 -0.00004 -0.00004 2.81438 R10 2.29533 -0.00001 0.00000 -0.00003 -0.00003 2.29530 R11 2.59201 -0.00001 0.00000 -0.00002 -0.00002 2.59199 R12 2.75207 -0.00002 0.00000 0.00001 0.00001 2.75208 R13 2.06961 -0.00001 0.00000 -0.00005 -0.00005 2.06956 R14 2.06999 0.00000 0.00000 0.00001 0.00001 2.07000 R15 2.06978 0.00001 0.00000 0.00015 0.00015 2.06993 R16 2.60614 0.00001 0.00000 0.00010 0.00010 2.60625 R17 2.28701 0.00000 0.00000 -0.00005 -0.00005 2.28696 R18 2.73189 0.00001 0.00000 -0.00001 -0.00001 2.73189 R19 2.06202 0.00000 0.00000 0.00002 0.00002 2.06204 R20 2.07774 0.00000 0.00000 0.00003 0.00003 2.07777 R21 2.07771 0.00000 0.00000 -0.00001 -0.00001 2.07770 A1 2.18354 -0.00003 0.00000 -0.00033 -0.00033 2.18321 A2 2.08655 0.00001 0.00000 -0.00001 -0.00001 2.08654 A3 1.95664 0.00000 0.00000 -0.00032 -0.00032 1.95632 A4 1.80958 0.00004 0.00000 -0.00042 -0.00042 1.80916 A5 2.19981 -0.00002 0.00000 0.00011 0.00011 2.19992 A6 2.26795 -0.00002 0.00000 0.00012 0.00011 2.26807 A7 1.80660 0.00004 0.00000 -0.00018 -0.00018 1.80642 A8 2.27419 -0.00003 0.00000 -0.00012 -0.00012 2.27407 A9 2.19677 -0.00001 0.00000 0.00014 0.00014 2.19691 A10 2.12218 -0.00001 0.00000 -0.00003 -0.00003 2.12215 A11 2.06101 0.00002 0.00000 0.00049 0.00049 2.06150 A12 2.01736 -0.00001 0.00000 -0.00034 -0.00034 2.01702 A13 2.20704 0.00003 0.00000 0.00004 0.00004 2.20708 A14 1.94130 -0.00001 0.00000 -0.00007 -0.00007 1.94123 A15 2.13339 -0.00002 0.00000 0.00004 0.00004 2.13343 A16 2.03471 -0.00006 0.00000 0.00021 0.00021 2.03493 A17 1.78954 -0.00007 0.00000 0.00015 0.00015 1.78969 A18 1.88737 0.00002 0.00000 -0.00122 -0.00122 1.88615 A19 1.93163 0.00003 0.00000 0.00100 0.00100 1.93263 A20 1.95277 0.00000 0.00000 0.00002 0.00001 1.95278 A21 1.95743 0.00002 0.00000 -0.00005 -0.00005 1.95738 A22 1.93870 0.00000 0.00000 0.00009 0.00009 1.93878 A23 2.09656 0.00000 0.00000 -0.00035 -0.00035 2.09620 A24 2.19029 0.00000 0.00000 0.00023 0.00023 2.19052 A25 1.99603 0.00000 0.00000 0.00011 0.00011 1.99614 A26 2.11556 0.00002 0.00000 -0.00006 -0.00006 2.11550 A27 1.93024 0.00000 0.00000 0.00008 0.00008 1.93031 A28 1.92434 0.00000 0.00000 -0.00014 -0.00014 1.92420 A29 1.77751 0.00000 0.00000 0.00006 0.00006 1.77757 A30 1.96794 0.00000 0.00000 -0.00009 -0.00009 1.96786 A31 1.93336 0.00000 0.00000 0.00002 0.00002 1.93338 A32 1.92146 0.00000 0.00000 0.00008 0.00008 1.92154 D1 -1.15773 -0.00002 0.00000 -0.00162 -0.00162 -1.15934 D2 2.09058 0.00000 0.00000 0.00014 0.00014 2.09072 D3 2.36730 0.00002 0.00000 0.00062 0.00062 2.36791 D4 -0.66759 0.00005 0.00000 0.00238 0.00238 -0.66521 D5 2.86807 0.00004 0.00000 0.00222 0.00222 2.87029 D6 -0.33071 0.00002 0.00000 0.00234 0.00234 -0.32837 D7 -0.63244 0.00000 0.00000 0.00019 0.00019 -0.63225 D8 2.45196 -0.00002 0.00000 0.00031 0.00031 2.45227 D9 -0.35038 -0.00002 0.00000 -0.00003 -0.00003 -0.35040 D10 2.68036 -0.00002 0.00000 -0.00150 -0.00150 2.67886 D11 2.67864 -0.00005 0.00000 -0.00189 -0.00189 2.67676 D12 -0.57380 -0.00005 0.00000 -0.00336 -0.00336 -0.57717 D13 -1.05401 0.00002 0.00000 0.00038 0.00038 -1.05363 D14 2.53192 0.00004 0.00000 0.00016 0.00016 2.53208 D15 2.19188 0.00003 0.00000 0.00179 0.00179 2.19368 D16 -0.50538 0.00004 0.00000 0.00158 0.00158 -0.50380 D17 -2.98439 -0.00004 0.00000 -0.00279 -0.00279 -2.98718 D18 0.18509 -0.00003 0.00000 -0.00200 -0.00200 0.18309 D19 0.57524 -0.00003 0.00000 -0.00306 -0.00306 0.57218 D20 -2.53847 -0.00002 0.00000 -0.00227 -0.00227 -2.54074 D21 3.09516 0.00000 0.00000 0.00105 0.00105 3.09621 D22 -0.10082 -0.00002 0.00000 0.00117 0.00117 -0.09965 D23 2.83789 0.00000 0.00000 -0.01702 -0.01702 2.82088 D24 -1.37994 -0.00002 0.00000 -0.01745 -0.01745 -1.39739 D25 0.74725 0.00001 0.00000 -0.01751 -0.01751 0.72974 D26 0.08028 0.00000 0.00000 0.00476 0.00476 0.08503 D27 -3.08623 -0.00001 0.00000 0.00405 0.00405 -3.08218 D28 -1.10311 0.00000 0.00000 -0.00056 -0.00056 -1.10366 D29 1.08533 0.00000 0.00000 -0.00071 -0.00071 1.08461 D30 3.12460 0.00000 0.00000 -0.00065 -0.00065 3.12395 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.028522 0.001800 NO RMS Displacement 0.006443 0.001200 NO Predicted change in Energy=-5.872899D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.231512 1.319478 0.023518 2 6 0 -2.299828 2.572556 -0.651101 3 6 0 -1.160596 2.581912 -1.440150 4 6 0 -0.319070 1.611902 -0.821157 5 6 0 -2.343674 -0.004729 -0.627947 6 1 0 -2.449457 1.270676 1.096858 7 1 0 -3.023550 3.348435 -0.473570 8 1 0 -0.958433 3.094650 -2.368207 9 8 0 -2.033707 -1.075244 -0.145017 10 8 0 -2.925222 0.098563 -1.865878 11 6 0 -3.039902 -1.131551 -2.636973 12 1 0 -3.802000 -0.875819 -3.380739 13 1 0 -2.068322 -1.333631 -3.100745 14 1 0 -3.351193 -1.963413 -1.995945 15 1 0 0.014582 1.720589 0.212579 16 6 0 0.555787 0.781814 -1.695009 17 8 0 1.247747 -0.287311 -1.165610 18 8 0 0.754796 0.971193 -2.873622 19 6 0 1.064236 -0.691077 0.210328 20 1 0 1.382718 0.101922 0.888862 21 1 0 0.023671 -1.003219 0.379764 22 1 0 1.735461 -1.558894 0.282355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424774 0.000000 3 C 2.209734 1.385834 0.000000 4 C 2.111024 2.207980 1.425566 0.000000 5 C 1.480038 2.577762 2.958050 2.598047 0.000000 6 H 1.096330 2.184637 3.133195 2.886826 2.147743 7 H 2.234074 1.075770 2.234376 3.232735 3.424876 8 H 3.239184 2.240619 1.079379 2.236223 3.814911 9 O 2.408781 3.692341 3.976743 3.258512 1.214620 10 O 2.354079 2.826206 3.076065 3.189619 1.371620 11 C 3.706650 4.267529 4.330588 4.269269 2.406376 12 H 4.344506 4.647444 4.764327 4.987086 3.234714 13 H 4.102029 4.616562 4.348910 4.114920 2.820732 14 H 4.013638 4.846543 5.076180 4.832885 2.592866 15 H 2.289448 2.613098 2.203278 1.091671 3.040489 16 C 3.318351 3.528603 2.500256 1.489308 3.188125 17 O 4.012610 4.585721 3.756052 2.486075 3.642421 18 O 4.175255 4.103009 2.884091 2.403395 3.949176 19 C 3.865124 4.765530 4.287938 2.877708 3.575979 20 H 3.910744 4.694322 4.247716 2.846100 4.024683 21 H 3.256944 4.387197 4.191389 2.898024 2.759852 22 H 4.908044 5.850109 5.338581 3.936087 4.459083 6 7 8 9 10 6 H 0.000000 7 H 2.667003 0.000000 8 H 4.190072 2.814030 0.000000 9 O 2.686715 4.544961 4.846318 0.000000 10 O 3.221491 3.536928 3.618996 2.265830 0.000000 11 C 4.478930 4.975024 4.718636 2.688019 1.456338 12 H 5.146425 5.186708 4.987557 3.692767 2.003238 13 H 4.954548 5.453096 4.623650 2.967202 2.076139 14 H 4.564853 5.535404 5.607840 2.439375 2.109529 15 H 2.656286 3.514389 3.081437 3.484256 3.948848 16 C 4.130980 4.570680 2.845219 3.543532 3.551543 17 O 4.606017 5.651685 4.213209 3.525675 4.248876 18 O 5.110933 5.068277 2.774827 4.405557 3.914022 19 C 4.120733 5.787518 5.007171 3.141831 4.566173 20 H 4.011834 5.640147 5.004588 3.758534 5.113409 21 H 3.435285 5.380579 5.030746 2.124473 3.866885 22 H 5.116973 6.877608 5.994832 3.824028 5.392962 11 12 13 14 15 11 C 0.000000 12 H 1.095162 0.000000 13 H 1.095394 1.814836 0.000000 14 H 1.095359 1.817619 1.806368 0.000000 15 H 5.058115 5.849749 4.964359 5.456912 0.000000 16 C 4.180580 4.957796 3.652006 4.784488 2.193876 17 O 4.611028 5.545546 3.979427 4.964778 2.729792 18 O 4.344798 4.942976 3.651546 5.122633 3.261004 19 C 5.014488 6.050632 4.603151 5.097302 2.630192 20 H 5.789001 6.787250 5.466941 5.915879 2.224688 21 H 4.301471 5.365945 4.074254 4.237413 2.728950 22 H 5.613305 6.674453 5.095574 5.588232 3.704228 16 17 18 19 20 16 C 0.000000 17 O 1.379166 0.000000 18 O 1.210206 2.178104 0.000000 19 C 2.461348 1.445652 3.517050 0.000000 20 H 2.796865 2.095370 3.912314 1.091185 0.000000 21 H 2.788220 2.097395 3.875225 1.099507 1.824151 22 H 3.283369 1.987811 4.162119 1.099472 1.802938 21 22 21 H 0.000000 22 H 1.802356 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 1.067419 0.887609 -1.237414 2 6 0 1.160846 2.132098 -0.550028 3 6 0 0.085520 2.104821 0.323738 4 6 0 -0.780367 1.125316 -0.244638 5 6 0 1.257068 -0.442979 -0.617671 6 1 0 1.203408 0.859051 -2.324902 7 1 0 1.852321 2.926336 -0.769862 8 1 0 -0.055649 2.599584 1.272599 9 8 0 0.933607 -1.513088 -1.092585 10 8 0 1.929513 -0.344539 0.573743 11 6 0 2.128862 -1.582726 1.314064 12 1 0 2.940185 -1.320804 2.001473 13 1 0 1.200172 -1.812977 1.847363 14 1 0 2.407543 -2.398189 0.637923 15 1 0 -1.194508 1.241365 -1.248015 16 6 0 -1.567970 0.263549 0.680066 17 8 0 -2.275806 -0.812995 0.188009 18 8 0 -1.679973 0.431546 1.873310 19 6 0 -2.189864 -1.192820 -1.204203 20 1 0 -2.576066 -0.397453 -1.843675 21 1 0 -1.159009 -1.479297 -1.457552 22 1 0 -2.846206 -2.074221 -1.238645 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1320224 0.8218118 0.7128427 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.4909477658 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_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000018 -0.000479 -0.000381 Ang= -0.07 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) = -0.142864619122 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9964 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 0.000012309 -0.000039934 0.000003039 2 6 -0.000014032 0.000024303 -0.000043240 3 6 0.000014851 0.000057047 -0.000006014 4 6 -0.000068383 -0.000057140 0.000045341 5 6 0.000065780 0.000017315 -0.000029444 6 1 0.000003298 -0.000002103 0.000001308 7 1 0.000014903 0.000010073 0.000019412 8 1 -0.000006814 -0.000014351 -0.000010420 9 8 0.000003221 -0.000001868 0.000016973 10 8 -0.000048763 -0.000006387 0.000018682 11 6 0.000025955 0.000001699 -0.000004217 12 1 0.000002013 0.000004349 -0.000001075 13 1 -0.000001031 -0.000001619 0.000000806 14 1 -0.000002093 -0.000001804 -0.000002734 15 1 0.000001738 0.000012243 -0.000007152 16 6 0.000021979 0.000010030 0.000011579 17 8 -0.000011159 -0.000013374 -0.000016280 18 8 -0.000004577 -0.000005464 0.000001505 19 6 -0.000005804 0.000009778 0.000005014 20 1 0.000002291 -0.000002307 0.000000083 21 1 -0.000005235 -0.000000917 -0.000000923 22 1 -0.000000448 0.000000431 -0.000002243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068383 RMS 0.000021335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000180973 RMS 0.000038489 Search for a saddle point. Step number 37 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 6 7 8 15 18 19 20 21 22 24 25 26 28 29 30 32 33 34 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15536 0.00005 0.00211 0.00402 0.00663 Eigenvalues --- 0.01194 0.01835 0.02535 0.02713 0.03727 Eigenvalues --- 0.04570 0.05286 0.05538 0.06003 0.06018 Eigenvalues --- 0.06035 0.06101 0.06505 0.08155 0.09183 Eigenvalues --- 0.09428 0.11042 0.11291 0.11310 0.11418 Eigenvalues --- 0.13958 0.14129 0.14366 0.14529 0.14864 Eigenvalues --- 0.15119 0.15370 0.16457 0.17706 0.18905 Eigenvalues --- 0.21755 0.24238 0.25136 0.25389 0.25837 Eigenvalues --- 0.26128 0.26270 0.26701 0.27120 0.27222 Eigenvalues --- 0.27687 0.27766 0.30837 0.35014 0.36325 Eigenvalues --- 0.37265 0.39500 0.40760 0.49932 0.51167 Eigenvalues --- 0.64607 0.71119 0.89805 0.92053 1.19759 Eigenvectors required to have negative eigenvalues: D1 D2 A4 A7 D15 1 -0.37600 -0.34774 -0.31480 -0.29575 -0.26585 D13 R4 R6 R1 D3 1 -0.25833 -0.22266 0.20722 0.20397 -0.19992 RFO step: Lambda0=1.132540232D-07 Lambda=-3.48165181D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00217789 RMS(Int)= 0.00000495 Iteration 2 RMS(Cart)= 0.00000525 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69243 0.00003 0.00000 -0.00001 -0.00001 2.69243 R2 2.79687 -0.00001 0.00000 -0.00003 -0.00003 2.79684 R3 2.07176 0.00000 0.00000 -0.00001 -0.00001 2.07175 R4 2.61885 -0.00006 0.00000 0.00006 0.00006 2.61891 R5 2.03291 0.00000 0.00000 0.00000 0.00000 2.03291 R6 2.69393 0.00001 0.00000 0.00001 0.00001 2.69394 R7 2.03973 0.00000 0.00000 0.00000 0.00000 2.03973 R8 2.06296 -0.00001 0.00000 -0.00005 -0.00005 2.06291 R9 2.81438 0.00000 0.00000 0.00002 0.00002 2.81441 R10 2.29530 0.00001 0.00000 0.00001 0.00001 2.29531 R11 2.59199 0.00000 0.00000 0.00000 0.00000 2.59199 R12 2.75208 0.00000 0.00000 0.00000 0.00000 2.75208 R13 2.06956 0.00000 0.00000 0.00002 0.00002 2.06958 R14 2.07000 0.00000 0.00000 -0.00001 -0.00001 2.06999 R15 2.06993 0.00000 0.00000 -0.00005 -0.00005 2.06988 R16 2.60625 -0.00001 0.00000 -0.00005 -0.00005 2.60620 R17 2.28696 0.00000 0.00000 0.00002 0.00002 2.28698 R18 2.73189 0.00000 0.00000 0.00001 0.00001 2.73190 R19 2.06204 0.00000 0.00000 -0.00001 -0.00001 2.06203 R20 2.07777 0.00001 0.00000 0.00000 0.00000 2.07777 R21 2.07770 0.00000 0.00000 0.00001 0.00001 2.07771 A1 2.18321 0.00001 0.00000 0.00013 0.00013 2.18334 A2 2.08654 0.00000 0.00000 0.00000 0.00000 2.08654 A3 1.95632 0.00000 0.00000 0.00008 0.00008 1.95640 A4 1.80916 -0.00018 0.00000 0.00007 0.00007 1.80923 A5 2.19992 0.00008 0.00000 0.00000 0.00000 2.19992 A6 2.26807 0.00009 0.00000 -0.00005 -0.00005 2.26802 A7 1.80642 -0.00018 0.00000 -0.00001 -0.00001 1.80641 A8 2.27407 0.00009 0.00000 0.00001 0.00001 2.27408 A9 2.19691 0.00008 0.00000 0.00002 0.00002 2.19693 A10 2.12215 -0.00001 0.00000 -0.00004 -0.00004 2.12211 A11 2.06150 0.00001 0.00000 -0.00016 -0.00016 2.06134 A12 2.01702 0.00000 0.00000 0.00012 0.00012 2.01714 A13 2.20708 -0.00002 0.00000 -0.00003 -0.00003 2.20705 A14 1.94123 0.00001 0.00000 0.00004 0.00004 1.94126 A15 2.13343 0.00001 0.00000 -0.00001 -0.00001 2.13342 A16 2.03493 0.00000 0.00000 -0.00013 -0.00013 2.03479 A17 1.78969 -0.00001 0.00000 -0.00022 -0.00022 1.78947 A18 1.88615 0.00000 0.00000 0.00048 0.00048 1.88663 A19 1.93263 0.00001 0.00000 -0.00028 -0.00028 1.93235 A20 1.95278 0.00000 0.00000 -0.00002 -0.00002 1.95276 A21 1.95738 0.00000 0.00000 0.00007 0.00007 1.95745 A22 1.93878 0.00000 0.00000 -0.00003 -0.00003 1.93875 A23 2.09620 -0.00001 0.00000 0.00014 0.00014 2.09634 A24 2.19052 0.00001 0.00000 -0.00009 -0.00009 2.19043 A25 1.99614 0.00000 0.00000 -0.00004 -0.00004 1.99610 A26 2.11550 -0.00003 0.00000 0.00000 0.00000 2.11550 A27 1.93031 0.00000 0.00000 -0.00010 -0.00010 1.93021 A28 1.92420 0.00000 0.00000 0.00014 0.00014 1.92434 A29 1.77757 0.00000 0.00000 -0.00005 -0.00005 1.77752 A30 1.96786 0.00000 0.00000 0.00008 0.00008 1.96794 A31 1.93338 0.00000 0.00000 -0.00001 -0.00001 1.93337 A32 1.92154 0.00000 0.00000 -0.00007 -0.00007 1.92147 D1 -1.15934 0.00004 0.00000 0.00072 0.00072 -1.15862 D2 2.09072 0.00006 0.00000 0.00051 0.00051 2.09123 D3 2.36791 -0.00001 0.00000 0.00000 0.00000 2.36792 D4 -0.66521 0.00002 0.00000 -0.00021 -0.00021 -0.66542 D5 2.87029 -0.00003 0.00000 -0.00106 -0.00106 2.86923 D6 -0.32837 -0.00003 0.00000 -0.00119 -0.00119 -0.32956 D7 -0.63225 0.00001 0.00000 -0.00040 -0.00040 -0.63265 D8 2.45227 0.00001 0.00000 -0.00053 -0.00053 2.45174 D9 -0.35040 0.00007 0.00000 -0.00005 -0.00005 -0.35045 D10 2.67886 0.00001 0.00000 0.00010 0.00010 2.67896 D11 2.67676 0.00004 0.00000 0.00018 0.00018 2.67694 D12 -0.57717 -0.00002 0.00000 0.00033 0.00033 -0.57684 D13 -1.05363 -0.00003 0.00000 -0.00022 -0.00022 -1.05385 D14 2.53208 -0.00004 0.00000 -0.00005 -0.00005 2.53204 D15 2.19368 0.00002 0.00000 -0.00036 -0.00036 2.19331 D16 -0.50380 0.00001 0.00000 -0.00019 -0.00019 -0.50399 D17 -2.98718 0.00003 0.00000 0.00017 0.00017 -2.98700 D18 0.18309 0.00001 0.00000 0.00000 0.00000 0.18309 D19 0.57218 0.00002 0.00000 0.00037 0.00037 0.57255 D20 -2.54074 -0.00001 0.00000 0.00020 0.00020 -2.54054 D21 3.09621 -0.00003 0.00000 -0.00061 -0.00061 3.09560 D22 -0.09965 -0.00003 0.00000 -0.00074 -0.00074 -0.10039 D23 2.82088 0.00001 0.00000 0.00615 0.00615 2.82703 D24 -1.39739 0.00000 0.00000 0.00622 0.00622 -1.39117 D25 0.72974 0.00001 0.00000 0.00632 0.00632 0.73606 D26 0.08503 -0.00001 0.00000 -0.00080 -0.00080 0.08423 D27 -3.08218 0.00001 0.00000 -0.00065 -0.00065 -3.08283 D28 -1.10366 0.00000 0.00000 -0.00110 -0.00110 -1.10476 D29 1.08461 0.00000 0.00000 -0.00097 -0.00097 1.08365 D30 3.12395 0.00000 0.00000 -0.00101 -0.00101 3.12294 Item Value Threshold Converged? Maximum Force 0.000181 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.009282 0.001800 NO RMS Displacement 0.002178 0.001200 NO Predicted change in Energy=-1.174553D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.232013 1.319652 0.023749 2 6 0 -2.300135 2.572778 -0.650792 3 6 0 -1.160953 2.582058 -1.439970 4 6 0 -0.319479 1.611917 -0.821097 5 6 0 -2.343576 -0.004585 -0.627721 6 1 0 -2.449897 1.270825 1.097092 7 1 0 -3.023810 3.348711 -0.473294 8 1 0 -0.958773 3.094917 -2.367953 9 8 0 -2.032733 -1.074911 -0.144918 10 8 0 -2.925807 0.098318 -1.865364 11 6 0 -3.039193 -1.131824 -2.636605 12 1 0 -3.797263 -0.874635 -3.383992 13 1 0 -2.065987 -1.336415 -3.095833 14 1 0 -3.355320 -1.962624 -1.996613 15 1 0 0.014413 1.720654 0.212527 16 6 0 0.555085 0.781834 -1.695267 17 8 0 1.246935 -0.287588 -1.166390 18 8 0 0.753783 0.971440 -2.873908 19 6 0 1.064372 -0.691182 0.209730 20 1 0 1.384882 0.101327 0.887872 21 1 0 0.023585 -1.001882 0.380445 22 1 0 1.734419 -1.559986 0.280894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424770 0.000000 3 C 2.209821 1.385866 0.000000 4 C 2.111153 2.207999 1.425572 0.000000 5 C 1.480021 2.577833 2.957882 2.597585 0.000000 6 H 1.096323 2.184630 3.133272 2.886949 2.147779 7 H 2.234071 1.075771 2.234380 3.232774 3.425078 8 H 3.239281 2.240652 1.079376 2.236235 3.814839 9 O 2.408754 3.692296 3.976252 3.257530 1.214627 10 O 2.354094 2.826589 3.076465 3.189738 1.371620 11 C 3.706583 4.267755 4.330431 4.268610 2.406276 12 H 4.344836 4.647196 4.762150 4.984612 3.235309 13 H 4.100494 4.616800 4.349184 4.113074 2.818228 14 H 4.014601 4.847115 5.077325 4.834823 2.594496 15 H 2.289731 2.613153 2.203236 1.091644 3.040161 16 C 3.318459 3.528553 2.500154 1.489319 3.187530 17 O 4.012820 4.585765 3.756014 2.486162 3.641706 18 O 4.175241 4.102797 2.883831 2.403359 3.948622 19 C 3.865772 4.765904 4.288086 2.877831 3.575871 20 H 3.913177 4.696265 4.249018 2.847332 4.026120 21 H 3.256451 4.386493 4.190665 2.897127 2.759430 22 H 4.908260 5.850248 5.338640 3.936223 4.458127 6 7 8 9 10 6 H 0.000000 7 H 2.667039 0.000000 8 H 4.190143 2.813987 0.000000 9 O 2.686838 4.545162 4.845899 0.000000 10 O 3.221399 3.537304 3.619589 2.265829 0.000000 11 C 4.478893 4.975474 4.718649 2.687880 1.456336 12 H 5.147670 5.187200 4.984646 3.693951 2.003073 13 H 4.952344 5.453947 4.625195 2.962666 2.076488 14 H 4.565742 5.535402 5.608925 2.442548 2.109310 15 H 2.656619 3.514502 3.081326 3.483354 3.948987 16 C 4.131137 4.570619 2.845105 3.542299 3.551441 17 O 4.606362 5.651753 4.213104 3.524131 4.248442 18 O 5.110972 5.067995 2.774525 4.404499 3.913935 19 C 4.121525 5.787961 5.007206 3.140873 4.566274 20 H 4.014602 5.642237 5.005466 3.759027 5.114915 21 H 3.434660 5.379883 5.030157 2.123625 3.866913 22 H 5.117438 6.877852 5.994814 3.822047 5.392040 11 12 13 14 15 11 C 0.000000 12 H 1.095173 0.000000 13 H 1.095389 1.814826 0.000000 14 H 1.095333 1.817651 1.806323 0.000000 15 H 5.057538 5.848021 4.961752 5.459115 0.000000 16 C 4.179358 4.953646 3.649464 4.786870 2.193943 17 O 4.609246 5.541327 3.974700 4.967470 2.730121 18 O 4.343581 4.937631 3.650555 5.124754 3.260993 19 C 5.013485 6.048470 4.598067 5.100803 2.630470 20 H 5.789217 6.786453 5.463104 5.920276 2.226318 21 H 4.301172 5.365264 4.069734 4.241512 2.727725 22 H 5.610926 6.670877 5.088748 5.590581 3.704820 16 17 18 19 20 16 C 0.000000 17 O 1.379142 0.000000 18 O 1.210218 2.178066 0.000000 19 C 2.461334 1.445657 3.517044 0.000000 20 H 2.797188 2.095299 3.912336 1.091180 0.000000 21 H 2.787959 2.097499 3.875307 1.099507 1.824194 22 H 3.283316 1.987780 4.162036 1.099476 1.802931 21 22 21 H 0.000000 22 H 1.802316 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 1.068416 0.887723 -1.237097 2 6 0 1.162046 2.131969 -0.549306 3 6 0 0.086559 2.104794 0.324313 4 6 0 -0.779575 1.125758 -0.244507 5 6 0 1.256712 -0.443216 -0.617735 6 1 0 1.204595 0.859466 -2.324562 7 1 0 1.853893 2.926021 -0.768651 8 1 0 -0.054639 2.599405 1.273248 9 8 0 0.932008 -1.512839 -1.092912 10 8 0 1.929580 -0.345879 0.573533 11 6 0 2.126905 -1.584479 1.313701 12 1 0 2.934413 -1.321858 2.005341 13 1 0 1.196066 -1.816975 1.842248 14 1 0 2.410255 -2.398677 0.638018 15 1 0 -1.193653 1.242397 -1.247812 16 6 0 -1.567479 0.264028 0.679993 17 8 0 -2.275533 -0.812319 0.187888 18 8 0 -1.679386 0.431883 1.873278 19 6 0 -2.190392 -1.191533 -1.204546 20 1 0 -2.578057 -0.396299 -1.843290 21 1 0 -1.159512 -1.476924 -1.459018 22 1 0 -2.845867 -2.073594 -1.238707 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1319539 0.8220520 0.7129666 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.5038531651 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_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000166 0.000037 0.000260 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.142864767879 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 0.9964 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 0.000026868 0.000002542 0.000006181 2 6 -0.000016287 -0.000012207 -0.000051830 3 6 0.000009037 0.000044550 0.000027535 4 6 -0.000035673 -0.000027127 0.000003443 5 6 0.000037281 0.000001692 -0.000011970 6 1 -0.000009653 -0.000003820 0.000000052 7 1 0.000018499 0.000011604 0.000026931 8 1 -0.000011262 -0.000021288 -0.000014970 9 8 -0.000007319 0.000001289 0.000005777 10 8 -0.000026585 -0.000001876 0.000008547 11 6 0.000014822 -0.000000315 -0.000002629 12 1 0.000000987 0.000002715 -0.000000185 13 1 -0.000000297 -0.000000390 0.000000041 14 1 -0.000000552 -0.000000540 -0.000000755 15 1 -0.000008028 -0.000003797 0.000001341 16 6 0.000025923 0.000018996 0.000005855 17 8 -0.000011037 -0.000009960 -0.000005200 18 8 -0.000007189 -0.000006265 -0.000000516 19 6 0.000001526 0.000003430 0.000003735 20 1 -0.000000972 0.000000787 0.000000047 21 1 -0.000000589 -0.000000102 -0.000001981 22 1 0.000000499 0.000000083 0.000000552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051830 RMS 0.000015072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076477 RMS 0.000017085 Search for a saddle point. Step number 38 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 6 7 8 15 18 19 20 21 22 24 25 26 28 29 30 33 34 35 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15573 0.00025 0.00214 0.00413 0.00659 Eigenvalues --- 0.01167 0.01771 0.02539 0.02734 0.03569 Eigenvalues --- 0.04584 0.05288 0.05542 0.06003 0.06018 Eigenvalues --- 0.06036 0.06102 0.06539 0.08053 0.09182 Eigenvalues --- 0.09394 0.11041 0.11281 0.11310 0.11416 Eigenvalues --- 0.13954 0.14131 0.14370 0.14530 0.14865 Eigenvalues --- 0.15113 0.15362 0.16455 0.17699 0.18906 Eigenvalues --- 0.21761 0.24238 0.25034 0.25383 0.25836 Eigenvalues --- 0.26127 0.26270 0.26701 0.27103 0.27218 Eigenvalues --- 0.27688 0.27715 0.30829 0.34944 0.36325 Eigenvalues --- 0.37258 0.39489 0.40759 0.49849 0.51164 Eigenvalues --- 0.64547 0.71119 0.89804 0.92053 1.19132 Eigenvectors required to have negative eigenvalues: D1 D2 A4 A7 D15 1 -0.37674 -0.34248 -0.31724 -0.29798 -0.26410 D13 R4 R6 R1 D3 1 -0.25902 -0.22309 0.20857 0.20504 -0.20045 RFO step: Lambda0=1.377450118D-08 Lambda=-1.61261981D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00400249 RMS(Int)= 0.00001984 Iteration 2 RMS(Cart)= 0.00002040 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69243 0.00000 0.00000 0.00000 0.00000 2.69243 R2 2.79684 0.00000 0.00000 0.00004 0.00004 2.79687 R3 2.07175 0.00000 0.00000 0.00001 0.00001 2.07176 R4 2.61891 -0.00004 0.00000 0.00001 0.00001 2.61891 R5 2.03291 0.00000 0.00000 -0.00001 -0.00001 2.03290 R6 2.69394 0.00000 0.00000 0.00000 0.00000 2.69394 R7 2.03973 0.00000 0.00000 0.00000 0.00000 2.03972 R8 2.06291 0.00000 0.00000 0.00003 0.00003 2.06293 R9 2.81441 0.00000 0.00000 0.00001 0.00001 2.81441 R10 2.29531 0.00000 0.00000 -0.00002 -0.00002 2.29529 R11 2.59199 0.00000 0.00000 0.00003 0.00003 2.59202 R12 2.75208 0.00000 0.00000 0.00000 0.00000 2.75207 R13 2.06958 0.00000 0.00000 0.00003 0.00003 2.06961 R14 2.06999 0.00000 0.00000 -0.00002 -0.00002 2.06997 R15 2.06988 0.00000 0.00000 -0.00009 -0.00009 2.06979 R16 2.60620 0.00000 0.00000 0.00002 0.00002 2.60622 R17 2.28698 0.00000 0.00000 -0.00001 -0.00001 2.28697 R18 2.73190 0.00000 0.00000 0.00000 0.00000 2.73190 R19 2.06203 0.00000 0.00000 0.00000 0.00000 2.06203 R20 2.07777 0.00000 0.00000 0.00001 0.00001 2.07778 R21 2.07771 0.00000 0.00000 -0.00001 -0.00001 2.07770 A1 2.18334 0.00000 0.00000 -0.00003 -0.00003 2.18331 A2 2.08654 0.00000 0.00000 0.00001 0.00001 2.08656 A3 1.95640 0.00000 0.00000 -0.00007 -0.00007 1.95633 A4 1.80923 -0.00008 0.00000 -0.00009 -0.00009 1.80914 A5 2.19992 0.00003 0.00000 0.00002 0.00002 2.19994 A6 2.26802 0.00004 0.00000 0.00000 0.00000 2.26802 A7 1.80641 -0.00008 0.00000 -0.00009 -0.00009 1.80631 A8 2.27408 0.00004 0.00000 0.00002 0.00002 2.27410 A9 2.19693 0.00004 0.00000 0.00002 0.00002 2.19695 A10 2.12211 -0.00001 0.00000 0.00001 0.00001 2.12212 A11 2.06134 0.00001 0.00000 0.00005 0.00005 2.06139 A12 2.01714 0.00000 0.00000 -0.00006 -0.00006 2.01708 A13 2.20705 0.00000 0.00000 -0.00001 -0.00001 2.20705 A14 1.94126 0.00000 0.00000 0.00008 0.00008 1.94135 A15 2.13342 0.00000 0.00000 -0.00008 -0.00008 2.13334 A16 2.03479 0.00000 0.00000 -0.00026 -0.00026 2.03453 A17 1.78947 0.00000 0.00000 -0.00040 -0.00040 1.78907 A18 1.88663 0.00000 0.00000 0.00085 0.00085 1.88749 A19 1.93235 0.00000 0.00000 -0.00051 -0.00051 1.93184 A20 1.95276 0.00000 0.00000 -0.00004 -0.00004 1.95271 A21 1.95745 0.00000 0.00000 0.00015 0.00015 1.95760 A22 1.93875 0.00000 0.00000 -0.00005 -0.00005 1.93870 A23 2.09634 -0.00001 0.00000 -0.00003 -0.00003 2.09631 A24 2.19043 0.00001 0.00000 0.00004 0.00004 2.19047 A25 1.99610 0.00000 0.00000 0.00000 0.00000 1.99610 A26 2.11550 -0.00001 0.00000 -0.00001 -0.00001 2.11550 A27 1.93021 0.00000 0.00000 0.00007 0.00007 1.93029 A28 1.92434 0.00000 0.00000 -0.00010 -0.00010 1.92424 A29 1.77752 0.00000 0.00000 0.00002 0.00002 1.77754 A30 1.96794 0.00000 0.00000 -0.00003 -0.00003 1.96791 A31 1.93337 0.00000 0.00000 0.00000 0.00000 1.93337 A32 1.92147 0.00000 0.00000 0.00004 0.00004 1.92151 D1 -1.15862 0.00001 0.00000 -0.00013 -0.00013 -1.15875 D2 2.09123 0.00003 0.00000 0.00053 0.00053 2.09176 D3 2.36792 0.00000 0.00000 0.00016 0.00016 2.36808 D4 -0.66542 0.00002 0.00000 0.00082 0.00082 -0.66460 D5 2.86923 -0.00001 0.00000 0.00040 0.00040 2.86963 D6 -0.32956 -0.00001 0.00000 0.00041 0.00041 -0.32916 D7 -0.63265 0.00000 0.00000 0.00014 0.00014 -0.63251 D8 2.45174 0.00000 0.00000 0.00015 0.00015 2.45189 D9 -0.35045 0.00003 0.00000 0.00000 0.00000 -0.35046 D10 2.67896 0.00000 0.00000 -0.00056 -0.00056 2.67839 D11 2.67694 0.00001 0.00000 -0.00070 -0.00070 2.67624 D12 -0.57684 -0.00002 0.00000 -0.00126 -0.00126 -0.57810 D13 -1.05385 -0.00001 0.00000 0.00004 0.00004 -1.05380 D14 2.53204 -0.00001 0.00000 0.00006 0.00006 2.53210 D15 2.19331 0.00002 0.00000 0.00057 0.00057 2.19388 D16 -0.50399 0.00001 0.00000 0.00059 0.00059 -0.50340 D17 -2.98700 0.00001 0.00000 -0.00014 -0.00014 -2.98715 D18 0.18309 0.00000 0.00000 -0.00031 -0.00031 0.18278 D19 0.57255 0.00001 0.00000 -0.00014 -0.00014 0.57241 D20 -2.54054 -0.00001 0.00000 -0.00031 -0.00031 -2.54085 D21 3.09560 -0.00002 0.00000 -0.00025 -0.00025 3.09535 D22 -0.10039 -0.00002 0.00000 -0.00024 -0.00024 -0.10062 D23 2.82703 0.00000 0.00000 0.01057 0.01057 2.83759 D24 -1.39117 0.00000 0.00000 0.01069 0.01069 -1.38048 D25 0.73606 0.00000 0.00000 0.01086 0.01086 0.74692 D26 0.08423 -0.00001 0.00000 -0.00001 -0.00001 0.08422 D27 -3.08283 0.00001 0.00000 0.00014 0.00014 -3.08269 D28 -1.10476 0.00000 0.00000 0.00089 0.00089 -1.10387 D29 1.08365 0.00000 0.00000 0.00084 0.00084 1.08448 D30 3.12294 0.00000 0.00000 0.00085 0.00085 3.12379 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.019239 0.001800 NO RMS Displacement 0.004003 0.001200 NO Predicted change in Energy=-7.374354D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.231697 1.319381 0.024151 2 6 0 -2.300387 2.572603 -0.650157 3 6 0 -1.161550 2.582112 -1.439835 4 6 0 -0.319777 1.611988 -0.821345 5 6 0 -2.343477 -0.004771 -0.627498 6 1 0 -2.449204 1.270300 1.097565 7 1 0 -3.023772 3.348606 -0.471809 8 1 0 -0.959983 3.094723 -2.368086 9 8 0 -2.032567 -1.075172 -0.144929 10 8 0 -2.925986 0.098234 -1.865021 11 6 0 -3.039103 -1.131984 -2.636176 12 1 0 -3.789266 -0.871066 -3.390245 13 1 0 -2.063328 -1.342958 -3.086964 14 1 0 -3.365501 -1.960082 -1.997918 15 1 0 0.014470 1.720644 0.212188 16 6 0 0.554609 0.782050 -1.695834 17 8 0 1.246836 -0.287241 -1.167159 18 8 0 0.752733 0.971544 -2.874585 19 6 0 1.064832 -0.690802 0.209046 20 1 0 1.384589 0.102095 0.887091 21 1 0 0.024337 -1.002460 0.379830 22 1 0 1.735726 -1.558943 0.280283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424771 0.000000 3 C 2.209742 1.385869 0.000000 4 C 2.110905 2.207918 1.425571 0.000000 5 C 1.480041 2.577834 2.957838 2.597470 0.000000 6 H 1.096328 2.184644 3.133257 2.886767 2.147750 7 H 2.234080 1.075767 2.234381 3.232585 3.425227 8 H 3.239119 2.240664 1.079375 2.236242 3.814521 9 O 2.408760 3.692322 3.976327 3.257609 1.214618 10 O 2.354191 2.826619 3.076308 3.189521 1.371638 11 C 3.706540 4.267779 4.330236 4.268224 2.406094 12 H 4.345363 4.645826 4.757460 4.980177 3.236285 13 H 4.098224 4.617992 4.351139 4.111534 2.813930 14 H 4.016112 4.847283 5.079407 4.839467 2.597272 15 H 2.289461 2.613051 2.203255 1.091658 3.040073 16 C 3.318219 3.528530 2.500193 1.489322 3.187371 17 O 4.012561 4.585716 3.756044 2.486149 3.641617 18 O 4.174983 4.102805 2.883906 2.403381 3.948305 19 C 3.865505 4.765789 4.288071 2.877793 3.575894 20 H 3.912029 4.695273 4.248281 2.846646 4.025404 21 H 3.256860 4.387059 4.191260 2.897684 2.759825 22 H 4.908238 5.850265 5.338666 3.936176 4.458634 6 7 8 9 10 6 H 0.000000 7 H 2.666911 0.000000 8 H 4.190112 2.814169 0.000000 9 O 2.686748 4.545233 4.845708 0.000000 10 O 3.221487 3.537729 3.619004 2.265788 0.000000 11 C 4.478814 4.975983 4.718015 2.687500 1.456334 12 H 5.149918 5.187377 4.977663 3.695907 2.002773 13 H 4.948566 5.456397 4.628950 2.954358 2.077104 14 H 4.566945 5.534253 5.610222 2.448131 2.108909 15 H 2.656386 3.514118 3.081472 3.483457 3.948835 16 C 4.130903 4.570587 2.845061 3.542324 3.551165 17 O 4.606042 5.651636 4.213071 3.524241 4.248300 18 O 5.110737 5.068111 2.774496 4.404312 3.913421 19 C 4.121145 5.787665 5.007164 3.141165 4.566286 20 H 4.013349 5.640929 5.004900 3.758720 5.114215 21 H 3.434965 5.380337 5.030591 2.124032 3.867207 22 H 5.117246 6.877681 5.994774 3.822940 5.392599 11 12 13 14 15 11 C 0.000000 12 H 1.095191 0.000000 13 H 1.095381 1.814807 0.000000 14 H 1.095287 1.817720 1.806245 0.000000 15 H 5.057170 5.844902 4.958559 5.464111 0.000000 16 C 4.178820 4.947026 3.647533 4.793517 2.193914 17 O 4.608783 5.535818 3.969556 4.976164 2.730005 18 O 4.342775 4.928577 3.651332 5.130578 3.261035 19 C 5.013204 6.045631 4.590684 5.109756 2.630274 20 H 5.788386 6.783171 5.456136 5.927833 2.225403 21 H 4.300899 5.364168 4.061151 4.249909 2.728276 22 H 5.611329 6.668694 5.081123 5.601216 3.704463 16 17 18 19 20 16 C 0.000000 17 O 1.379151 0.000000 18 O 1.210213 2.178068 0.000000 19 C 2.461339 1.445658 3.517041 0.000000 20 H 2.796910 2.095352 3.912210 1.091181 0.000000 21 H 2.788198 2.097431 3.875367 1.099513 1.824182 22 H 3.283340 1.987794 4.162070 1.099473 1.802931 21 22 21 H 0.000000 22 H 1.802342 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 1.068247 0.887830 -1.237001 2 6 0 1.162181 2.132003 -0.549117 3 6 0 0.086831 2.104772 0.324675 4 6 0 -0.779374 1.125859 -0.244247 5 6 0 1.256658 -0.443184 -0.617786 6 1 0 1.204351 0.859615 -2.324482 7 1 0 1.853697 2.926222 -0.768879 8 1 0 -0.054012 2.598880 1.273923 9 8 0 0.932083 -1.512770 -1.093109 10 8 0 1.929459 -0.346034 0.573554 11 6 0 2.126361 -1.584908 1.313372 12 1 0 2.926216 -1.318987 2.012629 13 1 0 1.192314 -1.823899 1.833272 14 1 0 2.420247 -2.396010 0.638539 15 1 0 -1.193525 1.242665 -1.247518 16 6 0 -1.567296 0.263986 0.680108 17 8 0 -2.275532 -0.812137 0.187745 18 8 0 -1.678957 0.431409 1.873471 19 6 0 -2.190555 -1.190944 -1.204810 20 1 0 -2.577327 -0.395150 -1.843398 21 1 0 -1.159869 -1.477184 -1.459139 22 1 0 -2.846846 -2.072379 -1.239391 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1319419 0.8221238 0.7130438 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.5102172070 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_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000107 0.000033 0.000026 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) = -0.142864800459 A.U. after 11 cycles NFock= 10 Conv=0.79D-08 -V/T= 0.9964 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 0.000006968 -0.000012896 0.000001107 2 6 -0.000001090 0.000011318 -0.000019529 3 6 -0.000000108 0.000025745 -0.000001619 4 6 -0.000022848 -0.000031469 0.000016348 5 6 0.000019033 0.000001517 -0.000004437 6 1 -0.000000770 -0.000000926 0.000001582 7 1 0.000004086 0.000002539 0.000008129 8 1 -0.000003074 -0.000004719 -0.000003430 9 8 0.000003051 0.000001608 0.000002967 10 8 -0.000007653 -0.000002602 0.000005518 11 6 0.000004604 0.000002125 -0.000003203 12 1 -0.000001919 -0.000001663 -0.000000361 13 1 -0.000000299 0.000001109 -0.000000748 14 1 0.000001906 0.000000161 0.000000144 15 1 0.000001812 0.000006799 -0.000002854 16 6 0.000008412 0.000006393 0.000001909 17 8 -0.000006406 -0.000007989 -0.000003647 18 8 -0.000001214 -0.000001059 0.000001533 19 6 -0.000002907 0.000004217 0.000002552 20 1 0.000000539 -0.000000675 -0.000000104 21 1 -0.000002102 0.000000608 -0.000001479 22 1 -0.000000020 -0.000000141 -0.000000379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031469 RMS 0.000007971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076693 RMS 0.000016686 Search for a saddle point. Step number 39 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 6 7 8 15 18 19 20 21 22 24 25 26 28 29 30 33 34 35 36 37 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15861 0.00047 0.00211 0.00423 0.00713 Eigenvalues --- 0.01077 0.01679 0.02560 0.02722 0.03362 Eigenvalues --- 0.04583 0.05291 0.05553 0.06004 0.06018 Eigenvalues --- 0.06036 0.06103 0.06559 0.07837 0.09183 Eigenvalues --- 0.09345 0.11038 0.11269 0.11310 0.11413 Eigenvalues --- 0.13945 0.14131 0.14373 0.14528 0.14870 Eigenvalues --- 0.15101 0.15334 0.16436 0.17688 0.18905 Eigenvalues --- 0.21770 0.24238 0.24896 0.25378 0.25836 Eigenvalues --- 0.26127 0.26269 0.26700 0.27072 0.27213 Eigenvalues --- 0.27648 0.27688 0.30817 0.34838 0.36326 Eigenvalues --- 0.37248 0.39476 0.40756 0.49736 0.51159 Eigenvalues --- 0.64460 0.71115 0.89804 0.92053 1.18215 Eigenvectors required to have negative eigenvalues: D1 A4 D2 A7 D13 1 -0.38214 -0.32625 -0.31977 -0.30565 -0.25594 D15 R4 R6 R1 D3 1 -0.24138 -0.22308 0.21103 0.20755 -0.19432 RFO step: Lambda0=2.153954612D-08 Lambda=-1.09581916D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00236263 RMS(Int)= 0.00000685 Iteration 2 RMS(Cart)= 0.00000703 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69243 0.00001 0.00000 0.00000 0.00000 2.69243 R2 2.79687 0.00000 0.00000 0.00000 0.00000 2.79687 R3 2.07176 0.00000 0.00000 0.00000 0.00000 2.07175 R4 2.61891 -0.00003 0.00000 0.00004 0.00004 2.61895 R5 2.03290 0.00000 0.00000 0.00000 0.00000 2.03290 R6 2.69394 0.00001 0.00000 0.00001 0.00001 2.69395 R7 2.03972 0.00000 0.00000 -0.00001 -0.00001 2.03972 R8 2.06293 0.00000 0.00000 -0.00001 -0.00001 2.06292 R9 2.81441 0.00000 0.00000 0.00001 0.00001 2.81442 R10 2.29529 0.00000 0.00000 0.00001 0.00001 2.29531 R11 2.59202 0.00000 0.00000 -0.00003 -0.00003 2.59199 R12 2.75207 0.00000 0.00000 0.00000 0.00000 2.75208 R13 2.06961 0.00000 0.00000 -0.00002 -0.00002 2.06959 R14 2.06997 0.00000 0.00000 0.00001 0.00001 2.06998 R15 2.06979 0.00000 0.00000 0.00005 0.00005 2.06984 R16 2.60622 0.00000 0.00000 -0.00001 -0.00001 2.60620 R17 2.28697 0.00000 0.00000 0.00001 0.00001 2.28698 R18 2.73190 0.00000 0.00000 0.00000 0.00000 2.73190 R19 2.06203 0.00000 0.00000 0.00000 0.00000 2.06203 R20 2.07778 0.00000 0.00000 0.00000 0.00000 2.07778 R21 2.07770 0.00000 0.00000 0.00000 0.00000 2.07771 A1 2.18331 0.00000 0.00000 0.00001 0.00001 2.18333 A2 2.08656 0.00000 0.00000 0.00002 0.00002 2.08658 A3 1.95633 0.00000 0.00000 0.00003 0.00003 1.95636 A4 1.80914 -0.00008 0.00000 0.00000 0.00000 1.80914 A5 2.19994 0.00003 0.00000 -0.00001 -0.00001 2.19993 A6 2.26802 0.00004 0.00000 0.00000 0.00000 2.26801 A7 1.80631 -0.00008 0.00000 -0.00003 -0.00003 1.80628 A8 2.27410 0.00004 0.00000 0.00000 0.00000 2.27410 A9 2.19695 0.00004 0.00000 0.00002 0.00002 2.19696 A10 2.12212 -0.00001 0.00000 -0.00007 -0.00007 2.12205 A11 2.06139 0.00001 0.00000 -0.00002 -0.00002 2.06137 A12 2.01708 0.00000 0.00000 0.00001 0.00001 2.01709 A13 2.20705 -0.00001 0.00000 -0.00004 -0.00004 2.20701 A14 1.94135 0.00000 0.00000 -0.00001 -0.00001 1.94133 A15 2.13334 0.00000 0.00000 0.00005 0.00005 2.13339 A16 2.03453 0.00000 0.00000 0.00015 0.00015 2.03468 A17 1.78907 0.00000 0.00000 0.00024 0.00024 1.78930 A18 1.88749 0.00000 0.00000 -0.00050 -0.00050 1.88699 A19 1.93184 0.00000 0.00000 0.00029 0.00029 1.93213 A20 1.95271 0.00000 0.00000 0.00002 0.00002 1.95274 A21 1.95760 0.00000 0.00000 -0.00009 -0.00009 1.95751 A22 1.93870 0.00000 0.00000 0.00004 0.00004 1.93874 A23 2.09631 -0.00001 0.00000 0.00002 0.00002 2.09633 A24 2.19047 0.00001 0.00000 -0.00003 -0.00003 2.19044 A25 1.99610 0.00001 0.00000 0.00000 0.00000 1.99611 A26 2.11550 -0.00002 0.00000 -0.00001 -0.00001 2.11549 A27 1.93029 0.00000 0.00000 -0.00002 -0.00002 1.93026 A28 1.92424 0.00000 0.00000 0.00004 0.00004 1.92428 A29 1.77754 0.00000 0.00000 -0.00001 -0.00001 1.77753 A30 1.96791 0.00000 0.00000 0.00001 0.00001 1.96792 A31 1.93337 0.00000 0.00000 0.00000 0.00000 1.93337 A32 1.92151 0.00000 0.00000 -0.00002 -0.00002 1.92149 D1 -1.15875 0.00002 0.00000 0.00029 0.00029 -1.15846 D2 2.09176 0.00003 0.00000 0.00043 0.00043 2.09219 D3 2.36808 0.00000 0.00000 0.00007 0.00007 2.36815 D4 -0.66460 0.00001 0.00000 0.00021 0.00021 -0.66439 D5 2.86963 -0.00001 0.00000 -0.00014 -0.00014 2.86949 D6 -0.32916 -0.00001 0.00000 -0.00018 -0.00018 -0.32933 D7 -0.63251 0.00000 0.00000 0.00006 0.00006 -0.63245 D8 2.45189 0.00000 0.00000 0.00003 0.00003 2.45191 D9 -0.35046 0.00003 0.00000 -0.00013 -0.00013 -0.35058 D10 2.67839 0.00000 0.00000 -0.00026 -0.00026 2.67813 D11 2.67624 0.00002 0.00000 -0.00027 -0.00027 2.67597 D12 -0.57810 -0.00001 0.00000 -0.00041 -0.00041 -0.57850 D13 -1.05380 -0.00001 0.00000 -0.00014 -0.00014 -1.05395 D14 2.53210 -0.00002 0.00000 0.00006 0.00006 2.53215 D15 2.19388 0.00001 0.00000 -0.00001 -0.00001 2.19387 D16 -0.50340 0.00000 0.00000 0.00018 0.00018 -0.50322 D17 -2.98715 0.00002 0.00000 0.00012 0.00012 -2.98703 D18 0.18278 0.00000 0.00000 0.00017 0.00017 0.18296 D19 0.57241 0.00001 0.00000 0.00032 0.00032 0.57273 D20 -2.54085 0.00000 0.00000 0.00038 0.00038 -2.54047 D21 3.09535 -0.00001 0.00000 -0.00031 -0.00031 3.09504 D22 -0.10062 -0.00001 0.00000 -0.00034 -0.00034 -0.10096 D23 2.83759 0.00000 0.00000 -0.00594 -0.00594 2.83165 D24 -1.38048 0.00000 0.00000 -0.00602 -0.00602 -1.38650 D25 0.74692 0.00000 0.00000 -0.00611 -0.00611 0.74081 D26 0.08422 0.00000 0.00000 0.00009 0.00009 0.08431 D27 -3.08269 0.00001 0.00000 0.00004 0.00004 -3.08266 D28 -1.10387 0.00000 0.00000 -0.00036 -0.00036 -1.10423 D29 1.08448 0.00000 0.00000 -0.00033 -0.00033 1.08415 D30 3.12379 0.00000 0.00000 -0.00034 -0.00034 3.12344 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.012436 0.001800 NO RMS Displacement 0.002363 0.001200 NO Predicted change in Energy=-4.402116D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.231809 1.319642 0.024074 2 6 0 -2.300257 2.572809 -0.650361 3 6 0 -1.161398 2.582019 -1.440046 4 6 0 -0.319769 1.611909 -0.821320 5 6 0 -2.343491 -0.004567 -0.627473 6 1 0 -2.449387 1.270674 1.097476 7 1 0 -3.023424 3.349011 -0.472003 8 1 0 -0.959806 3.094330 -2.368454 9 8 0 -2.032617 -1.074908 -0.144728 10 8 0 -2.925877 0.098336 -1.865047 11 6 0 -3.038634 -1.131761 -2.636451 12 1 0 -3.793357 -0.873135 -3.386737 13 1 0 -2.064198 -1.338653 -3.092016 14 1 0 -3.358920 -1.961623 -1.997344 15 1 0 0.014532 1.720872 0.212157 16 6 0 0.554571 0.781723 -1.695626 17 8 0 1.246551 -0.287642 -1.166796 18 8 0 0.752888 0.971124 -2.874363 19 6 0 1.064247 -0.691117 0.209396 20 1 0 1.384349 0.101635 0.887444 21 1 0 0.023606 -1.002303 0.380140 22 1 0 1.734732 -1.559572 0.280671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424771 0.000000 3 C 2.209756 1.385889 0.000000 4 C 2.110925 2.207915 1.425578 0.000000 5 C 1.480039 2.577840 2.957710 2.597310 0.000000 6 H 1.096325 2.184657 3.133298 2.886778 2.147766 7 H 2.234073 1.075766 2.234396 3.232537 3.425342 8 H 3.239089 2.240678 1.079372 2.236257 3.814284 9 O 2.408743 3.692307 3.976177 3.257393 1.214625 10 O 2.354166 2.826638 3.076150 3.189368 1.371624 11 C 3.706581 4.267739 4.329846 4.267863 2.406197 12 H 4.345151 4.646680 4.759717 4.982231 3.235748 13 H 4.099347 4.617027 4.349221 4.111558 2.816339 14 H 4.015373 4.847289 5.077832 4.836280 2.595711 15 H 2.289630 2.613040 2.203216 1.091652 3.040130 16 C 3.318228 3.528542 2.500187 1.489326 3.187156 17 O 4.012545 4.585709 3.756039 2.486163 3.641346 18 O 4.175022 4.102837 2.883875 2.403369 3.948170 19 C 3.865421 4.765741 4.288073 2.877813 3.575525 20 H 3.912230 4.695515 4.248569 2.846897 4.025300 21 H 3.256549 4.386764 4.191023 2.897502 2.759331 22 H 4.908071 5.850173 5.338653 3.936198 4.458101 6 7 8 9 10 6 H 0.000000 7 H 2.666884 0.000000 8 H 4.190136 2.814233 0.000000 9 O 2.686730 4.545312 4.845454 0.000000 10 O 3.221484 3.537934 3.618678 2.265814 0.000000 11 C 4.478964 4.976182 4.717329 2.687748 1.456337 12 H 5.148819 5.187966 4.980631 3.694800 2.002953 13 H 4.950636 5.455161 4.625425 2.959234 2.076748 14 H 4.566498 5.535527 5.608577 2.444900 2.109138 15 H 2.656569 3.513985 3.081441 3.483470 3.948848 16 C 4.130890 4.570587 2.845029 3.542019 3.550949 17 O 4.605999 5.651607 4.213042 3.523826 4.248021 18 O 5.110753 5.068156 2.774395 4.404110 3.913284 19 C 4.121035 5.787573 5.007166 3.140583 4.565922 20 H 4.013514 5.641100 5.005214 3.758362 5.114124 21 H 3.434630 5.380007 5.030335 2.123395 3.866745 22 H 5.117061 6.877555 5.994765 3.822143 5.392035 11 12 13 14 15 11 C 0.000000 12 H 1.095182 0.000000 13 H 1.095386 1.814817 0.000000 14 H 1.095314 1.817679 1.806296 0.000000 15 H 5.057065 5.846446 4.959775 5.461030 0.000000 16 C 4.178241 4.950039 3.647444 4.788778 2.193919 17 O 4.608170 5.538196 3.971417 4.970149 2.730112 18 O 4.342162 4.932764 3.649440 5.126123 3.260966 19 C 5.012649 6.046621 4.594104 5.103753 2.630513 20 H 5.788081 6.784353 5.459213 5.922638 2.225835 21 H 4.300453 5.364257 4.065455 4.244315 2.728366 22 H 5.610495 6.669396 5.084849 5.594309 3.704740 16 17 18 19 20 16 C 0.000000 17 O 1.379144 0.000000 18 O 1.210216 2.178067 0.000000 19 C 2.461328 1.445659 3.517038 0.000000 20 H 2.797017 2.095335 3.912282 1.091179 0.000000 21 H 2.788096 2.097462 3.875314 1.099511 1.824187 22 H 3.283320 1.987785 4.162052 1.099474 1.802929 21 22 21 H 0.000000 22 H 1.802331 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 1.068554 0.887722 -1.236994 2 6 0 1.162742 2.131820 -0.549010 3 6 0 0.087443 2.104682 0.324880 4 6 0 -0.779019 1.126070 -0.244186 5 6 0 1.256458 -0.443396 -0.617855 6 1 0 1.204624 0.859543 -2.324478 7 1 0 1.854290 2.925990 -0.768843 8 1 0 -0.053155 2.598561 1.274279 9 8 0 0.931498 -1.512822 -1.093297 10 8 0 1.929279 -0.346549 0.573483 11 6 0 2.125480 -1.585360 1.313597 12 1 0 2.929791 -1.321830 2.008621 13 1 0 1.193011 -1.819979 1.838313 14 1 0 2.412908 -2.398464 0.638349 15 1 0 -1.193274 1.243294 -1.247359 16 6 0 -1.567119 0.264248 0.680072 17 8 0 -2.275530 -0.811711 0.187626 18 8 0 -1.678811 0.431646 1.873439 19 6 0 -2.190505 -1.190495 -1.204935 20 1 0 -2.577402 -0.394739 -1.843491 21 1 0 -1.159801 -1.476621 -1.459308 22 1 0 -2.846690 -2.072011 -1.239508 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1319039 0.8222218 0.7131356 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.5172132483 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_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000019 -0.000001 0.000132 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) = -0.142864851411 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 0.9964 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 0.000012319 0.000004769 0.000002444 2 6 0.000005128 -0.000000989 -0.000009994 3 6 -0.000003149 0.000011141 0.000005447 4 6 -0.000016750 -0.000013431 -0.000002815 5 6 0.000014306 -0.000000639 -0.000003724 6 1 -0.000005314 -0.000001268 0.000000412 7 1 0.000000859 0.000000715 0.000003091 8 1 -0.000001010 -0.000001760 -0.000001885 9 8 -0.000004088 0.000000350 0.000000908 10 8 -0.000011641 -0.000000117 0.000002923 11 6 0.000006136 -0.000000517 -0.000000675 12 1 0.000000112 0.000001296 0.000000721 13 1 -0.000000246 0.000000246 -0.000000569 14 1 0.000000270 -0.000000637 -0.000000182 15 1 -0.000003810 -0.000003327 0.000001186 16 6 0.000014566 0.000010274 0.000003577 17 8 -0.000009137 -0.000007688 -0.000003549 18 8 -0.000003341 -0.000002710 -0.000000233 19 6 0.000004681 0.000004058 0.000003176 20 1 -0.000000162 0.000000501 -0.000000114 21 1 0.000000216 -0.000000183 -0.000000419 22 1 0.000000053 -0.000000083 0.000000275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016750 RMS 0.000005493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025566 RMS 0.000006019 Search for a saddle point. Step number 40 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 6 7 8 15 18 19 20 21 22 24 25 26 28 29 30 33 34 35 36 37 38 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17136 0.00040 0.00215 0.00414 0.00692 Eigenvalues --- 0.01125 0.01562 0.02547 0.02772 0.03210 Eigenvalues --- 0.04720 0.05293 0.05573 0.06004 0.06017 Eigenvalues --- 0.06037 0.06102 0.06623 0.07728 0.09183 Eigenvalues --- 0.09324 0.11039 0.11260 0.11310 0.11411 Eigenvalues --- 0.13934 0.14131 0.14383 0.14532 0.14875 Eigenvalues --- 0.15095 0.15324 0.16431 0.17681 0.18905 Eigenvalues --- 0.21773 0.24238 0.24647 0.25373 0.25835 Eigenvalues --- 0.26126 0.26270 0.26700 0.27022 0.27213 Eigenvalues --- 0.27588 0.27688 0.30798 0.34620 0.36327 Eigenvalues --- 0.37234 0.39470 0.40753 0.49630 0.51159 Eigenvalues --- 0.64344 0.71097 0.89802 0.92053 1.17156 Eigenvectors required to have negative eigenvalues: D1 A4 A7 D2 D13 1 -0.36548 -0.33704 -0.31787 -0.30684 -0.25781 D15 R4 R6 R1 D3 1 -0.24565 -0.23218 0.21877 0.21439 -0.19415 RFO step: Lambda0=1.976002861D-09 Lambda=-2.13184823D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00087361 RMS(Int)= 0.00000091 Iteration 2 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69243 0.00000 0.00000 0.00000 0.00000 2.69243 R2 2.79687 0.00000 0.00000 0.00001 0.00001 2.79688 R3 2.07175 0.00000 0.00000 0.00000 0.00000 2.07176 R4 2.61895 -0.00002 0.00000 -0.00001 -0.00001 2.61894 R5 2.03290 0.00000 0.00000 0.00000 0.00000 2.03290 R6 2.69395 0.00000 0.00000 0.00001 0.00001 2.69396 R7 2.03972 0.00000 0.00000 0.00000 0.00000 2.03972 R8 2.06292 0.00000 0.00000 0.00000 0.00000 2.06293 R9 2.81442 0.00000 0.00000 0.00000 0.00000 2.81442 R10 2.29531 0.00000 0.00000 0.00000 0.00000 2.29531 R11 2.59199 0.00000 0.00000 0.00000 0.00000 2.59199 R12 2.75208 0.00000 0.00000 0.00000 0.00000 2.75208 R13 2.06959 0.00000 0.00000 -0.00001 -0.00001 2.06959 R14 2.06998 0.00000 0.00000 0.00000 0.00000 2.06998 R15 2.06984 0.00000 0.00000 0.00002 0.00002 2.06986 R16 2.60620 0.00000 0.00000 0.00000 0.00000 2.60620 R17 2.28698 0.00000 0.00000 0.00000 0.00000 2.28698 R18 2.73190 0.00000 0.00000 0.00000 0.00000 2.73190 R19 2.06203 0.00000 0.00000 0.00000 0.00000 2.06203 R20 2.07778 0.00000 0.00000 0.00001 0.00001 2.07778 R21 2.07771 0.00000 0.00000 0.00000 0.00000 2.07770 A1 2.18333 0.00000 0.00000 0.00000 0.00000 2.18332 A2 2.08658 0.00000 0.00000 0.00000 0.00000 2.08658 A3 1.95636 0.00000 0.00000 -0.00001 -0.00001 1.95635 A4 1.80914 -0.00002 0.00000 0.00000 0.00000 1.80914 A5 2.19993 0.00001 0.00000 -0.00001 -0.00001 2.19992 A6 2.26801 0.00001 0.00000 0.00001 0.00001 2.26802 A7 1.80628 -0.00003 0.00000 -0.00001 -0.00001 1.80627 A8 2.27410 0.00001 0.00000 0.00001 0.00001 2.27411 A9 2.19696 0.00001 0.00000 0.00000 0.00000 2.19697 A10 2.12205 0.00000 0.00000 0.00000 0.00000 2.12205 A11 2.06137 0.00001 0.00000 0.00001 0.00001 2.06138 A12 2.01709 0.00000 0.00000 0.00000 0.00000 2.01708 A13 2.20701 0.00000 0.00000 0.00000 0.00000 2.20701 A14 1.94133 0.00000 0.00000 -0.00003 -0.00003 1.94131 A15 2.13339 0.00000 0.00000 0.00002 0.00002 2.13341 A16 2.03468 0.00000 0.00000 0.00004 0.00004 2.03472 A17 1.78930 0.00000 0.00000 0.00005 0.00005 1.78936 A18 1.88699 0.00000 0.00000 -0.00016 -0.00016 1.88683 A19 1.93213 0.00000 0.00000 0.00011 0.00011 1.93224 A20 1.95274 0.00000 0.00000 0.00000 0.00000 1.95274 A21 1.95751 0.00000 0.00000 -0.00002 -0.00002 1.95748 A22 1.93874 0.00000 0.00000 0.00002 0.00002 1.93876 A23 2.09633 0.00000 0.00000 -0.00001 -0.00001 2.09632 A24 2.19044 0.00000 0.00000 0.00001 0.00001 2.19044 A25 1.99611 0.00000 0.00000 0.00000 0.00000 1.99611 A26 2.11549 0.00000 0.00000 0.00000 0.00000 2.11549 A27 1.93026 0.00000 0.00000 0.00003 0.00003 1.93029 A28 1.92428 0.00000 0.00000 -0.00005 -0.00005 1.92423 A29 1.77753 0.00000 0.00000 0.00000 0.00000 1.77753 A30 1.96792 0.00000 0.00000 0.00000 0.00000 1.96792 A31 1.93337 0.00000 0.00000 0.00000 0.00000 1.93337 A32 1.92149 0.00000 0.00000 0.00001 0.00001 1.92150 D1 -1.15846 0.00000 0.00000 0.00002 0.00002 -1.15844 D2 2.09219 0.00001 0.00000 0.00004 0.00004 2.09223 D3 2.36815 0.00000 0.00000 0.00005 0.00005 2.36820 D4 -0.66439 0.00001 0.00000 0.00007 0.00007 -0.66432 D5 2.86949 0.00000 0.00000 -0.00012 -0.00012 2.86937 D6 -0.32933 0.00000 0.00000 -0.00017 -0.00017 -0.32951 D7 -0.63245 0.00000 0.00000 -0.00015 -0.00015 -0.63260 D8 2.45191 0.00000 0.00000 -0.00020 -0.00020 2.45171 D9 -0.35058 0.00001 0.00000 0.00005 0.00005 -0.35054 D10 2.67813 0.00000 0.00000 0.00002 0.00002 2.67815 D11 2.67597 0.00001 0.00000 0.00003 0.00003 2.67599 D12 -0.57850 0.00000 0.00000 0.00000 0.00000 -0.57851 D13 -1.05395 0.00000 0.00000 -0.00001 -0.00001 -1.05396 D14 2.53215 0.00000 0.00000 -0.00004 -0.00004 2.53211 D15 2.19387 0.00001 0.00000 0.00001 0.00001 2.19388 D16 -0.50322 0.00000 0.00000 -0.00001 -0.00001 -0.50323 D17 -2.98703 0.00000 0.00000 0.00002 0.00002 -2.98701 D18 0.18296 -0.00001 0.00000 -0.00010 -0.00010 0.18286 D19 0.57273 0.00000 0.00000 0.00000 0.00000 0.57273 D20 -2.54047 -0.00001 0.00000 -0.00012 -0.00012 -2.54059 D21 3.09504 -0.00001 0.00000 -0.00028 -0.00028 3.09477 D22 -0.10096 -0.00001 0.00000 -0.00033 -0.00033 -0.10130 D23 2.83165 0.00000 0.00000 -0.00196 -0.00196 2.82969 D24 -1.38650 0.00000 0.00000 -0.00200 -0.00200 -1.38850 D25 0.74081 0.00000 0.00000 -0.00201 -0.00201 0.73880 D26 0.08431 -0.00001 0.00000 -0.00036 -0.00036 0.08395 D27 -3.08266 -0.00001 0.00000 -0.00025 -0.00025 -3.08291 D28 -1.10423 0.00000 0.00000 0.00048 0.00048 -1.10375 D29 1.08415 0.00000 0.00000 0.00047 0.00047 1.08462 D30 3.12344 0.00000 0.00000 0.00046 0.00046 3.12391 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.004324 0.001800 NO RMS Displacement 0.000874 0.001200 YES Predicted change in Energy=-9.671240D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.231831 1.319709 0.024022 2 6 0 -2.300167 2.572865 -0.650450 3 6 0 -1.161276 2.581979 -1.440080 4 6 0 -0.319776 1.611776 -0.821315 5 6 0 -2.343548 -0.004513 -0.627504 6 1 0 -2.449509 1.270774 1.097406 7 1 0 -3.023286 3.349121 -0.472127 8 1 0 -0.959594 3.094261 -2.368485 9 8 0 -2.032658 -1.074849 -0.144761 10 8 0 -2.926055 0.098401 -1.865019 11 6 0 -3.038576 -1.131595 -2.636620 12 1 0 -3.794927 -0.873755 -3.385531 13 1 0 -2.064612 -1.336924 -3.093904 14 1 0 -3.356632 -1.962163 -1.997299 15 1 0 0.014490 1.720704 0.212179 16 6 0 0.554496 0.781465 -1.695568 17 8 0 1.246307 -0.287979 -1.166685 18 8 0 0.752808 0.970751 -2.874325 19 6 0 1.064206 -0.691139 0.209628 20 1 0 1.384207 0.101829 0.887471 21 1 0 0.023619 -1.002457 0.380497 22 1 0 1.734846 -1.559459 0.281064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424774 0.000000 3 C 2.209753 1.385883 0.000000 4 C 2.110888 2.207902 1.425582 0.000000 5 C 1.480045 2.577845 2.957700 2.597231 0.000000 6 H 1.096326 2.184661 3.133311 2.886786 2.147766 7 H 2.234072 1.075767 2.234395 3.232532 3.425354 8 H 3.239091 2.240677 1.079372 2.236261 3.814281 9 O 2.408748 3.692303 3.976123 3.257245 1.214624 10 O 2.354149 2.826638 3.076227 3.189406 1.371623 11 C 3.706582 4.267686 4.329734 4.267703 2.406226 12 H 4.345067 4.646952 4.760566 4.982945 3.235552 13 H 4.099649 4.616535 4.348442 4.111440 2.817135 14 H 4.015172 4.847329 5.077333 4.835129 2.595201 15 H 2.289576 2.613034 2.203221 1.091654 3.040031 16 C 3.318180 3.528525 2.500200 1.489325 3.187034 17 O 4.012467 4.585674 3.756044 2.486156 3.641172 18 O 4.174956 4.102810 2.883892 2.403373 3.948008 19 C 3.865464 4.765759 4.288077 2.877789 3.575616 20 H 3.912097 4.695299 4.248308 2.846656 4.025247 21 H 3.256775 4.386999 4.191260 2.897669 2.759609 22 H 4.908177 5.850226 5.338667 3.936172 4.458324 6 7 8 9 10 6 H 0.000000 7 H 2.666867 0.000000 8 H 4.190149 2.814241 0.000000 9 O 2.686762 4.545330 4.845399 0.000000 10 O 3.221415 3.537906 3.618787 2.265825 0.000000 11 C 4.478987 4.976151 4.717194 2.687834 1.456338 12 H 5.148386 5.188067 4.981831 3.694404 2.002993 13 H 4.951294 5.454519 4.624142 2.960936 2.076631 14 H 4.566394 5.535974 5.608118 2.443794 2.109222 15 H 2.656569 3.513987 3.081449 3.483294 3.948851 16 C 4.130881 4.570579 2.845050 3.541790 3.550989 17 O 4.605962 5.651578 4.213060 3.523508 4.248008 18 O 5.110724 5.068144 2.774435 4.403841 3.913275 19 C 4.121097 5.787579 5.007163 3.140604 4.566149 20 H 4.013463 5.640869 5.004928 3.758330 5.114154 21 H 3.434807 5.380225 5.030577 2.123538 3.867145 22 H 5.117173 6.877592 5.994767 3.822337 5.392418 11 12 13 14 15 11 C 0.000000 12 H 1.095179 0.000000 13 H 1.095387 1.814817 0.000000 14 H 1.095323 1.817669 1.806317 0.000000 15 H 5.056923 5.846913 4.960033 5.459832 0.000000 16 C 4.177983 4.951081 3.647278 4.787010 2.193918 17 O 4.607887 5.538994 3.971982 4.967883 2.730100 18 O 4.341768 4.934108 3.648483 5.124320 3.260989 19 C 5.012778 6.047288 4.595635 5.101945 2.630379 20 H 5.788053 6.784817 5.460376 5.920939 2.225511 21 H 4.300780 5.364776 4.067436 4.242764 2.728373 22 H 5.610838 6.670270 5.086827 5.592518 3.704569 16 17 18 19 20 16 C 0.000000 17 O 1.379142 0.000000 18 O 1.210216 2.178067 0.000000 19 C 2.461329 1.445661 3.517046 0.000000 20 H 2.796859 2.095358 3.912135 1.091178 0.000000 21 H 2.788235 2.097431 3.875452 1.099516 1.824190 22 H 3.283326 1.987790 4.162072 1.099473 1.802929 21 22 21 H 0.000000 22 H 1.802341 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 1.068576 0.887724 -1.236984 2 6 0 1.162952 2.131747 -0.548884 3 6 0 0.087703 2.104653 0.325060 4 6 0 -0.778868 1.126146 -0.244031 5 6 0 1.256334 -0.443480 -0.617973 6 1 0 1.204630 0.859626 -2.324473 7 1 0 1.854575 2.925858 -0.768698 8 1 0 -0.052799 2.598465 1.274508 9 8 0 0.931115 -1.512811 -1.093447 10 8 0 1.929410 -0.346817 0.573235 11 6 0 2.125237 -1.585619 1.313464 12 1 0 2.931201 -1.323010 2.006916 13 1 0 1.193350 -1.818555 1.839964 14 1 0 2.410224 -2.399481 0.638080 15 1 0 -1.193170 1.243476 -1.247174 16 6 0 -1.566966 0.264285 0.680191 17 8 0 -2.275457 -0.811589 0.187681 18 8 0 -1.678496 0.431511 1.873598 19 6 0 -2.190860 -1.189985 -1.205013 20 1 0 -2.577565 -0.393903 -1.843278 21 1 0 -1.160295 -1.476413 -1.459632 22 1 0 -2.847378 -2.071245 -1.239723 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1319075 0.8222375 0.7131689 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.5191852636 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_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000047 -0.000040 0.000065 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) = -0.142864864067 A.U. after 10 cycles NFock= 9 Conv=0.69D-08 -V/T= 0.9964 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 0.000009547 0.000000560 0.000000221 2 6 0.000003193 0.000001575 -0.000007650 3 6 -0.000002093 0.000009118 0.000002720 4 6 -0.000013740 -0.000010718 0.000002136 5 6 0.000008809 -0.000000425 -0.000002827 6 1 -0.000002094 -0.000000759 0.000000525 7 1 0.000000671 0.000000364 0.000001987 8 1 -0.000000891 -0.000001064 -0.000000984 9 8 -0.000001488 0.000000645 0.000001245 10 8 -0.000006030 -0.000000887 0.000002743 11 6 0.000002931 0.000000455 -0.000001311 12 1 0.000000014 0.000000113 -0.000000141 13 1 0.000000133 0.000000044 0.000000142 14 1 -0.000000135 -0.000000088 -0.000000142 15 1 -0.000001966 -0.000000543 0.000000371 16 6 0.000007657 0.000005299 0.000002045 17 8 -0.000002842 -0.000004284 -0.000002247 18 8 -0.000002489 -0.000001982 0.000000217 19 6 0.000000511 0.000002469 0.000001592 20 1 0.000000441 0.000000013 -0.000000070 21 1 0.000000087 0.000000321 -0.000000414 22 1 -0.000000227 -0.000000226 -0.000000157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013740 RMS 0.000003631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026292 RMS 0.000005621 Search for a saddle point. Step number 41 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 6 7 8 15 18 19 20 21 22 24 25 26 28 29 30 33 34 35 36 37 38 39 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.17597 0.00056 0.00230 0.00419 0.00664 Eigenvalues --- 0.01126 0.01469 0.02539 0.02797 0.03046 Eigenvalues --- 0.04767 0.05296 0.05585 0.06004 0.06017 Eigenvalues --- 0.06038 0.06101 0.06664 0.07595 0.09183 Eigenvalues --- 0.09312 0.11039 0.11254 0.11310 0.11410 Eigenvalues --- 0.13926 0.14132 0.14394 0.14534 0.14880 Eigenvalues --- 0.15086 0.15310 0.16424 0.17676 0.18905 Eigenvalues --- 0.21776 0.24238 0.24464 0.25370 0.25834 Eigenvalues --- 0.26125 0.26273 0.26700 0.26988 0.27212 Eigenvalues --- 0.27553 0.27688 0.30786 0.34497 0.36327 Eigenvalues --- 0.37226 0.39466 0.40751 0.49571 0.51160 Eigenvalues --- 0.64286 0.71093 0.89802 0.92053 1.16567 Eigenvectors required to have negative eigenvalues: D1 A4 A7 D2 D13 1 -0.35849 -0.34358 -0.32516 -0.29364 -0.26078 D15 R4 R6 R1 D3 1 -0.24313 -0.23586 0.22277 0.21771 -0.19168 RFO step: Lambda0=3.011444386D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00029230 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69243 0.00000 0.00000 -0.00001 -0.00001 2.69243 R2 2.79688 0.00000 0.00000 0.00001 0.00001 2.79689 R3 2.07176 0.00000 0.00000 0.00000 0.00000 2.07176 R4 2.61894 -0.00002 0.00000 0.00000 0.00000 2.61894 R5 2.03290 0.00000 0.00000 0.00000 0.00000 2.03291 R6 2.69396 0.00000 0.00000 0.00000 0.00000 2.69396 R7 2.03972 0.00000 0.00000 0.00000 0.00000 2.03972 R8 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R9 2.81442 0.00000 0.00000 0.00000 0.00000 2.81442 R10 2.29531 0.00000 0.00000 0.00000 0.00000 2.29531 R11 2.59199 0.00000 0.00000 0.00000 0.00000 2.59199 R12 2.75208 0.00000 0.00000 0.00000 0.00000 2.75208 R13 2.06959 0.00000 0.00000 0.00000 0.00000 2.06959 R14 2.06998 0.00000 0.00000 0.00000 0.00000 2.06998 R15 2.06986 0.00000 0.00000 0.00000 0.00000 2.06987 R16 2.60620 0.00000 0.00000 0.00000 0.00000 2.60620 R17 2.28698 0.00000 0.00000 0.00000 0.00000 2.28698 R18 2.73190 0.00000 0.00000 0.00000 0.00000 2.73191 R19 2.06203 0.00000 0.00000 0.00000 0.00000 2.06203 R20 2.07778 0.00000 0.00000 0.00000 0.00000 2.07778 R21 2.07770 0.00000 0.00000 0.00000 0.00000 2.07770 A1 2.18332 0.00000 0.00000 0.00002 0.00002 2.18334 A2 2.08658 0.00000 0.00000 0.00000 0.00000 2.08658 A3 1.95635 0.00000 0.00000 0.00000 0.00000 1.95634 A4 1.80914 -0.00002 0.00000 0.00001 0.00001 1.80915 A5 2.19992 0.00001 0.00000 -0.00001 -0.00001 2.19991 A6 2.26802 0.00001 0.00000 0.00000 0.00000 2.26802 A7 1.80627 -0.00003 0.00000 -0.00001 -0.00001 1.80626 A8 2.27411 0.00001 0.00000 0.00000 0.00000 2.27411 A9 2.19697 0.00001 0.00000 0.00000 0.00000 2.19697 A10 2.12205 0.00000 0.00000 -0.00002 -0.00002 2.12204 A11 2.06138 0.00000 0.00000 0.00000 0.00000 2.06138 A12 2.01708 0.00000 0.00000 0.00001 0.00001 2.01710 A13 2.20701 0.00000 0.00000 0.00000 0.00000 2.20701 A14 1.94131 0.00000 0.00000 -0.00001 -0.00001 1.94130 A15 2.13341 0.00000 0.00000 0.00001 0.00001 2.13343 A16 2.03472 0.00000 0.00000 0.00001 0.00001 2.03474 A17 1.78936 0.00000 0.00000 0.00002 0.00002 1.78938 A18 1.88683 0.00000 0.00000 -0.00004 -0.00004 1.88678 A19 1.93224 0.00000 0.00000 0.00002 0.00002 1.93226 A20 1.95274 0.00000 0.00000 0.00000 0.00000 1.95274 A21 1.95748 0.00000 0.00000 -0.00001 -0.00001 1.95747 A22 1.93876 0.00000 0.00000 0.00001 0.00001 1.93877 A23 2.09632 0.00000 0.00000 0.00001 0.00001 2.09633 A24 2.19044 0.00000 0.00000 -0.00001 -0.00001 2.19044 A25 1.99611 0.00000 0.00000 0.00000 0.00000 1.99611 A26 2.11549 0.00000 0.00000 -0.00001 -0.00001 2.11548 A27 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A28 1.92423 0.00000 0.00000 -0.00001 -0.00001 1.92422 A29 1.77753 0.00000 0.00000 0.00000 0.00000 1.77753 A30 1.96792 0.00000 0.00000 0.00001 0.00001 1.96793 A31 1.93337 0.00000 0.00000 0.00000 0.00000 1.93337 A32 1.92150 0.00000 0.00000 0.00000 0.00000 1.92150 D1 -1.15844 0.00000 0.00000 0.00011 0.00011 -1.15833 D2 2.09223 0.00001 0.00000 0.00016 0.00016 2.09239 D3 2.36820 0.00000 0.00000 0.00007 0.00007 2.36827 D4 -0.66432 0.00000 0.00000 0.00012 0.00012 -0.66420 D5 2.86937 0.00000 0.00000 -0.00015 -0.00015 2.86921 D6 -0.32951 0.00000 0.00000 -0.00019 -0.00019 -0.32969 D7 -0.63260 0.00000 0.00000 -0.00012 -0.00012 -0.63272 D8 2.45171 0.00000 0.00000 -0.00015 -0.00015 2.45156 D9 -0.35054 0.00001 0.00000 0.00000 0.00000 -0.35053 D10 2.67815 0.00000 0.00000 -0.00004 -0.00004 2.67811 D11 2.67599 0.00001 0.00000 -0.00005 -0.00005 2.67594 D12 -0.57851 0.00000 0.00000 -0.00010 -0.00010 -0.57860 D13 -1.05396 0.00000 0.00000 -0.00002 -0.00002 -1.05398 D14 2.53211 0.00000 0.00000 0.00000 0.00000 2.53211 D15 2.19388 0.00000 0.00000 0.00003 0.00003 2.19391 D16 -0.50323 0.00000 0.00000 0.00004 0.00004 -0.50319 D17 -2.98701 0.00000 0.00000 0.00000 0.00000 -2.98701 D18 0.18286 0.00000 0.00000 -0.00009 -0.00009 0.18277 D19 0.57273 0.00000 0.00000 0.00002 0.00002 0.57275 D20 -2.54059 0.00000 0.00000 -0.00006 -0.00006 -2.54065 D21 3.09477 0.00000 0.00000 -0.00020 -0.00020 3.09456 D22 -0.10130 0.00000 0.00000 -0.00023 -0.00023 -0.10153 D23 2.82969 0.00000 0.00000 -0.00045 -0.00045 2.82924 D24 -1.38850 0.00000 0.00000 -0.00046 -0.00046 -1.38896 D25 0.73880 0.00000 0.00000 -0.00046 -0.00046 0.73834 D26 0.08395 -0.00001 0.00000 -0.00020 -0.00020 0.08375 D27 -3.08291 0.00000 0.00000 -0.00013 -0.00013 -3.08303 D28 -1.10375 0.00000 0.00000 0.00007 0.00007 -1.10367 D29 1.08462 0.00000 0.00000 0.00008 0.00008 1.08470 D30 3.12391 0.00000 0.00000 0.00007 0.00007 3.12398 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001535 0.001800 YES RMS Displacement 0.000292 0.001200 YES Predicted change in Energy=-2.736969D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4248 -DE/DX = 0.0 ! ! R2 R(1,5) 1.48 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0963 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3859 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0758 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4256 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0794 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0917 -DE/DX = 0.0 ! ! R9 R(4,16) 1.4893 -DE/DX = 0.0 ! ! R10 R(5,9) 1.2146 -DE/DX = 0.0 ! ! R11 R(5,10) 1.3716 -DE/DX = 0.0 ! ! R12 R(10,11) 1.4563 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0952 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0954 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0953 -DE/DX = 0.0 ! ! R16 R(16,17) 1.3791 -DE/DX = 0.0 ! ! R17 R(16,18) 1.2102 -DE/DX = 0.0 ! ! R18 R(17,19) 1.4457 -DE/DX = 0.0 ! ! R19 R(19,20) 1.0912 -DE/DX = 0.0 ! ! R20 R(19,21) 1.0995 -DE/DX = 0.0 ! ! R21 R(19,22) 1.0995 -DE/DX = 0.0 ! ! A1 A(2,1,5) 125.0952 -DE/DX = 0.0 ! ! A2 A(2,1,6) 119.5523 -DE/DX = 0.0 ! ! A3 A(5,1,6) 112.0906 -DE/DX = 0.0 ! ! A4 A(1,2,3) 103.6559 -DE/DX = 0.0 ! ! A5 A(1,2,7) 126.0462 -DE/DX = 0.0 ! ! A6 A(3,2,7) 129.948 -DE/DX = 0.0 ! ! A7 A(2,3,4) 103.4917 -DE/DX = 0.0 ! ! A8 A(2,3,8) 130.2969 -DE/DX = 0.0 ! ! A9 A(4,3,8) 125.8768 -DE/DX = 0.0 ! ! A10 A(3,4,15) 121.5846 -DE/DX = 0.0 ! ! A11 A(3,4,16) 118.1086 -DE/DX = 0.0 ! ! A12 A(15,4,16) 115.5704 -DE/DX = 0.0 ! ! A13 A(1,5,9) 126.4524 -DE/DX = 0.0 ! ! A14 A(1,5,10) 111.2287 -DE/DX = 0.0 ! ! A15 A(9,5,10) 122.2356 -DE/DX = 0.0 ! ! A16 A(5,10,11) 116.581 -DE/DX = 0.0 ! ! A17 A(10,11,12) 102.5225 -DE/DX = 0.0 ! ! A18 A(10,11,13) 108.1074 -DE/DX = 0.0 ! ! A19 A(10,11,14) 110.709 -DE/DX = 0.0 ! ! A20 A(12,11,13) 111.8836 -DE/DX = 0.0 ! ! A21 A(12,11,14) 112.1555 -DE/DX = 0.0 ! ! A22 A(13,11,14) 111.0827 -DE/DX = 0.0 ! ! A23 A(4,16,17) 120.1106 -DE/DX = 0.0 ! ! A24 A(4,16,18) 125.5032 -DE/DX = 0.0 ! ! A25 A(17,16,18) 114.3685 -DE/DX = 0.0 ! ! A26 A(16,17,19) 121.2087 -DE/DX = 0.0 ! ! A27 A(17,19,20) 110.5976 -DE/DX = 0.0 ! ! A28 A(17,19,21) 110.2504 -DE/DX = 0.0 ! ! A29 A(17,19,22) 101.8451 -DE/DX = 0.0 ! ! A30 A(20,19,21) 112.7536 -DE/DX = 0.0 ! ! A31 A(20,19,22) 110.7741 -DE/DX = 0.0 ! ! A32 A(21,19,22) 110.0941 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -66.3737 -DE/DX = 0.0 ! ! D2 D(5,1,2,7) 119.8759 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 135.6878 -DE/DX = 0.0 ! ! D4 D(6,1,2,7) -38.0626 -DE/DX = 0.0 ! ! D5 D(2,1,5,9) 164.4026 -DE/DX = 0.0 ! ! D6 D(2,1,5,10) -18.8794 -DE/DX = 0.0 ! ! D7 D(6,1,5,9) -36.2453 -DE/DX = 0.0 ! ! D8 D(6,1,5,10) 140.4726 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -20.0842 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) 153.4469 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) 153.323 -DE/DX = 0.0 ! ! D12 D(7,2,3,8) -33.1459 -DE/DX = 0.0 ! ! D13 D(2,3,4,15) -60.3874 -DE/DX = 0.0 ! ! D14 D(2,3,4,16) 145.0795 -DE/DX = 0.0 ! ! D15 D(8,3,4,15) 125.7002 -DE/DX = 0.0 ! ! D16 D(8,3,4,16) -28.8329 -DE/DX = 0.0 ! ! D17 D(3,4,16,17) -171.143 -DE/DX = 0.0 ! ! D18 D(3,4,16,18) 10.4769 -DE/DX = 0.0 ! ! D19 D(15,4,16,17) 32.815 -DE/DX = 0.0 ! ! D20 D(15,4,16,18) -145.5651 -DE/DX = 0.0 ! ! D21 D(1,5,10,11) 177.317 -DE/DX = 0.0 ! ! D22 D(9,5,10,11) -5.8038 -DE/DX = 0.0 ! ! D23 D(5,10,11,12) 162.1292 -DE/DX = 0.0 ! ! D24 D(5,10,11,13) -79.5553 -DE/DX = 0.0 ! ! D25 D(5,10,11,14) 42.3299 -DE/DX = 0.0 ! ! D26 D(4,16,17,19) 4.8102 -DE/DX = 0.0 ! ! D27 D(18,16,17,19) -176.6375 -DE/DX = 0.0 ! ! D28 D(16,17,19,20) -63.2401 -DE/DX = 0.0 ! ! D29 D(16,17,19,21) 62.1441 -DE/DX = 0.0 ! ! D30 D(16,17,19,22) 178.9867 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.231831 1.319709 0.024022 2 6 0 -2.300167 2.572865 -0.650450 3 6 0 -1.161276 2.581979 -1.440080 4 6 0 -0.319776 1.611776 -0.821315 5 6 0 -2.343548 -0.004513 -0.627504 6 1 0 -2.449509 1.270774 1.097406 7 1 0 -3.023286 3.349121 -0.472127 8 1 0 -0.959594 3.094261 -2.368485 9 8 0 -2.032658 -1.074849 -0.144761 10 8 0 -2.926055 0.098401 -1.865019 11 6 0 -3.038576 -1.131595 -2.636620 12 1 0 -3.794927 -0.873755 -3.385531 13 1 0 -2.064612 -1.336924 -3.093904 14 1 0 -3.356632 -1.962163 -1.997299 15 1 0 0.014490 1.720704 0.212179 16 6 0 0.554496 0.781465 -1.695568 17 8 0 1.246307 -0.287979 -1.166685 18 8 0 0.752808 0.970751 -2.874325 19 6 0 1.064206 -0.691139 0.209628 20 1 0 1.384207 0.101829 0.887471 21 1 0 0.023619 -1.002457 0.380497 22 1 0 1.734846 -1.559459 0.281064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424774 0.000000 3 C 2.209753 1.385883 0.000000 4 C 2.110888 2.207902 1.425582 0.000000 5 C 1.480045 2.577845 2.957700 2.597231 0.000000 6 H 1.096326 2.184661 3.133311 2.886786 2.147766 7 H 2.234072 1.075767 2.234395 3.232532 3.425354 8 H 3.239091 2.240677 1.079372 2.236261 3.814281 9 O 2.408748 3.692303 3.976123 3.257245 1.214624 10 O 2.354149 2.826638 3.076227 3.189406 1.371623 11 C 3.706582 4.267686 4.329734 4.267703 2.406226 12 H 4.345067 4.646952 4.760566 4.982945 3.235552 13 H 4.099649 4.616535 4.348442 4.111440 2.817135 14 H 4.015172 4.847329 5.077333 4.835129 2.595201 15 H 2.289576 2.613034 2.203221 1.091654 3.040031 16 C 3.318180 3.528525 2.500200 1.489325 3.187034 17 O 4.012467 4.585674 3.756044 2.486156 3.641172 18 O 4.174956 4.102810 2.883892 2.403373 3.948008 19 C 3.865464 4.765759 4.288077 2.877789 3.575616 20 H 3.912097 4.695299 4.248308 2.846656 4.025247 21 H 3.256775 4.386999 4.191260 2.897669 2.759609 22 H 4.908177 5.850226 5.338667 3.936172 4.458324 6 7 8 9 10 6 H 0.000000 7 H 2.666867 0.000000 8 H 4.190149 2.814241 0.000000 9 O 2.686762 4.545330 4.845399 0.000000 10 O 3.221415 3.537906 3.618787 2.265825 0.000000 11 C 4.478987 4.976151 4.717194 2.687834 1.456338 12 H 5.148386 5.188067 4.981831 3.694404 2.002993 13 H 4.951294 5.454519 4.624142 2.960936 2.076631 14 H 4.566394 5.535974 5.608118 2.443794 2.109222 15 H 2.656569 3.513987 3.081449 3.483294 3.948851 16 C 4.130881 4.570579 2.845050 3.541790 3.550989 17 O 4.605962 5.651578 4.213060 3.523508 4.248008 18 O 5.110724 5.068144 2.774435 4.403841 3.913275 19 C 4.121097 5.787579 5.007163 3.140604 4.566149 20 H 4.013463 5.640869 5.004928 3.758330 5.114154 21 H 3.434807 5.380225 5.030577 2.123538 3.867145 22 H 5.117173 6.877592 5.994767 3.822337 5.392418 11 12 13 14 15 11 C 0.000000 12 H 1.095179 0.000000 13 H 1.095387 1.814817 0.000000 14 H 1.095323 1.817669 1.806317 0.000000 15 H 5.056923 5.846913 4.960033 5.459832 0.000000 16 C 4.177983 4.951081 3.647278 4.787010 2.193918 17 O 4.607887 5.538994 3.971982 4.967883 2.730100 18 O 4.341768 4.934108 3.648483 5.124320 3.260989 19 C 5.012778 6.047288 4.595635 5.101945 2.630379 20 H 5.788053 6.784817 5.460376 5.920939 2.225511 21 H 4.300780 5.364776 4.067436 4.242764 2.728373 22 H 5.610838 6.670270 5.086827 5.592518 3.704569 16 17 18 19 20 16 C 0.000000 17 O 1.379142 0.000000 18 O 1.210216 2.178067 0.000000 19 C 2.461329 1.445661 3.517046 0.000000 20 H 2.796859 2.095358 3.912135 1.091178 0.000000 21 H 2.788235 2.097431 3.875452 1.099516 1.824190 22 H 3.283326 1.987790 4.162072 1.099473 1.802929 21 22 21 H 0.000000 22 H 1.802341 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 1.068576 0.887724 -1.236984 2 6 0 1.162952 2.131747 -0.548884 3 6 0 0.087703 2.104653 0.325060 4 6 0 -0.778868 1.126146 -0.244031 5 6 0 1.256334 -0.443480 -0.617973 6 1 0 1.204630 0.859626 -2.324473 7 1 0 1.854575 2.925858 -0.768698 8 1 0 -0.052799 2.598465 1.274508 9 8 0 0.931115 -1.512811 -1.093447 10 8 0 1.929410 -0.346817 0.573235 11 6 0 2.125237 -1.585619 1.313464 12 1 0 2.931201 -1.323010 2.006916 13 1 0 1.193350 -1.818555 1.839964 14 1 0 2.410224 -2.399481 0.638080 15 1 0 -1.193170 1.243476 -1.247174 16 6 0 -1.566966 0.264285 0.680191 17 8 0 -2.275457 -0.811589 0.187681 18 8 0 -1.678496 0.431511 1.873598 19 6 0 -2.190860 -1.189985 -1.205013 20 1 0 -2.577565 -0.393903 -1.843278 21 1 0 -1.160295 -1.476413 -1.459632 22 1 0 -2.847378 -2.071245 -1.239723 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1319075 0.8222375 0.7131689 ********************************************************************** 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 -- -1.18876 -1.18000 -1.13624 -1.12963 -1.11939 Alpha occ. eigenvalues -- -0.98115 -0.94447 -0.93383 -0.89026 -0.80338 Alpha occ. eigenvalues -- -0.76033 -0.71139 -0.68123 -0.64915 -0.63947 Alpha occ. eigenvalues -- -0.61935 -0.60721 -0.60335 -0.58408 -0.54984 Alpha occ. eigenvalues -- -0.54147 -0.53302 -0.52846 -0.52090 -0.50919 Alpha occ. eigenvalues -- -0.48549 -0.48332 -0.43021 -0.42306 -0.41201 Alpha occ. eigenvalues -- -0.40940 -0.38758 -0.38196 Alpha virt. eigenvalues -- -0.05906 -0.00723 0.02260 0.03591 0.04119 Alpha virt. eigenvalues -- 0.04307 0.09063 0.10074 0.12021 0.12249 Alpha virt. eigenvalues -- 0.12677 0.14803 0.15927 0.16489 0.16944 Alpha virt. eigenvalues -- 0.17819 0.17929 0.18464 0.18981 0.19111 Alpha virt. eigenvalues -- 0.19243 0.19437 0.20141 0.20551 0.20743 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18876 -1.18000 -1.13624 -1.12963 -1.11939 1 1 C 1S 0.14792 0.01598 0.22977 0.09292 -0.29674 2 1PX -0.00046 -0.00900 -0.00621 -0.02306 0.04032 3 1PY -0.08894 0.02301 0.06741 0.02332 -0.07168 4 1PZ 0.03883 0.01239 0.10210 0.01742 -0.06310 5 2 C 1S 0.05547 0.03877 0.27852 0.09808 -0.34492 6 1PX -0.01852 -0.01950 -0.07478 -0.03334 0.10696 7 1PY -0.03528 -0.01121 -0.08138 -0.02783 0.08373 8 1PZ 0.00216 0.00829 0.01629 0.00113 -0.01761 9 3 C 1S 0.05992 0.08242 0.25828 0.09380 -0.34449 10 1PX 0.00190 -0.02457 0.03730 0.00532 -0.03640 11 1PY -0.02640 -0.03367 -0.05736 -0.02759 0.06833 12 1PZ -0.02024 -0.00403 -0.08698 -0.04053 0.11129 13 4 C 1S 0.08109 0.13842 0.19617 0.16128 -0.25272 14 1PX 0.02067 -0.03186 0.08403 -0.01507 -0.11648 15 1PY -0.01098 -0.02600 0.05187 -0.03396 -0.08559 16 1PZ 0.00683 0.08520 0.00077 -0.01386 -0.00273 17 5 C 1S 0.51087 -0.06488 0.08265 -0.01648 -0.04146 18 1PX -0.04152 0.00452 0.13005 -0.04461 0.10774 19 1PY -0.23247 0.05853 0.23278 0.03775 -0.06148 20 1PZ -0.04244 0.01632 0.23626 -0.05817 0.17692 21 6 H 1S 0.05462 0.00101 0.05559 0.03253 -0.10131 22 7 H 1S 0.01109 0.00855 0.07788 0.02649 -0.09819 23 8 H 1S 0.01545 0.03378 0.06931 0.02076 -0.09630 24 9 O 1S 0.60690 -0.11426 -0.38756 -0.00526 -0.09607 25 1PX 0.09151 -0.01679 -0.01437 -0.02167 0.01409 26 1PY 0.28266 -0.04572 -0.09850 0.00371 -0.06015 27 1PZ 0.14012 -0.02244 -0.00868 -0.01884 0.02725 28 10 O 1S 0.28277 -0.02688 0.57024 -0.17867 0.46669 29 1PX -0.07869 0.00546 -0.06610 0.00863 -0.01168 30 1PY -0.09734 0.01849 -0.05932 0.05250 -0.13747 31 1PZ -0.11679 0.01137 -0.08287 0.00849 0.00502 32 11 C 1S 0.10179 -0.01492 0.14104 -0.07304 0.20046 33 1PX -0.02686 0.00259 -0.02260 0.00811 -0.01975 34 1PY 0.04172 -0.00478 0.09451 -0.03494 0.09532 35 1PZ -0.06431 0.00909 -0.06629 0.02807 -0.06879 36 12 H 1S 0.02462 -0.00383 0.04723 -0.02530 0.07215 37 13 H 1S 0.04117 -0.00448 0.04973 -0.02592 0.07236 38 14 H 1S 0.05382 -0.00842 0.04697 -0.02844 0.07459 39 15 H 1S 0.03361 0.03514 0.07814 0.08884 -0.09881 40 16 C 1S 0.08928 0.48671 -0.01258 0.17093 0.04853 41 1PX 0.00491 -0.03835 0.04313 -0.07375 -0.08947 42 1PY 0.00106 0.02826 0.03168 -0.16442 -0.11275 43 1PZ 0.01690 0.29028 -0.06787 -0.24546 0.00209 44 17 O 1S 0.05042 0.13047 -0.03143 0.71465 0.30123 45 1PX 0.01855 0.06211 -0.00280 0.11460 0.03963 46 1PY 0.01992 0.10608 -0.00815 0.10119 0.04327 47 1PZ -0.00053 0.08499 -0.01644 -0.14300 -0.02442 48 18 O 1S 0.07764 0.67307 -0.10028 -0.22331 0.03229 49 1PX 0.00663 0.03016 0.00745 -0.02079 -0.02026 50 1PY -0.00619 -0.04757 0.01548 -0.02144 -0.03013 51 1PZ -0.04669 -0.33527 0.03138 0.02499 -0.01819 52 19 C 1S 0.02492 -0.01793 0.00332 0.28751 0.07866 53 1PX 0.00895 0.00865 -0.00153 0.00969 -0.00376 54 1PY 0.00670 0.01532 0.00326 0.07336 0.02093 55 1PZ 0.00808 0.00887 -0.00265 0.16514 0.06618 56 20 H 1S 0.01148 -0.00241 0.00525 0.11373 0.02405 57 21 H 1S 0.02510 -0.00486 -0.00513 0.10942 0.01911 58 22 H 1S 0.00662 -0.01295 0.00067 0.09541 0.02723 6 7 8 9 10 O O O O O Eigenvalues -- -0.98115 -0.94447 -0.93383 -0.89026 -0.80338 1 1 C 1S -0.29952 0.04773 -0.19923 0.36031 -0.11291 2 1PX -0.08642 0.01045 -0.04631 0.01629 -0.03190 3 1PY 0.12322 0.03969 -0.14237 -0.14619 -0.26728 4 1PZ -0.02815 -0.00439 0.00862 -0.06964 0.08239 5 2 C 1S 0.00427 0.09249 -0.34360 -0.18029 -0.28007 6 1PX -0.09571 0.00408 -0.02216 0.08552 -0.13970 7 1PY 0.08436 -0.00057 0.01376 -0.13669 -0.00599 8 1PZ 0.08384 -0.00845 0.04108 -0.15748 0.17820 9 3 C 1S 0.26341 0.00310 0.00220 -0.32057 0.28430 10 1PX -0.07149 0.05585 -0.19185 -0.09189 -0.10486 11 1PY -0.03095 0.03151 -0.08932 -0.08267 -0.01571 12 1PZ -0.01471 -0.01406 0.06310 -0.00049 0.10389 13 4 C 1S 0.28908 -0.14730 0.37274 0.13133 0.02216 14 1PX -0.02142 0.05989 -0.11510 -0.09527 0.14276 15 1PY 0.05701 0.05076 -0.05899 -0.14784 0.15654 16 1PZ 0.06536 -0.04477 0.07446 -0.04717 0.06290 17 5 C 1S -0.30614 -0.03106 0.07040 0.15204 0.25893 18 1PX -0.06430 -0.01103 0.02213 -0.05681 0.00939 19 1PY -0.22533 0.00241 0.00986 0.19122 0.08465 20 1PZ -0.02149 -0.01838 0.09101 -0.14101 0.02172 21 6 H 1S -0.12450 0.02433 -0.09509 0.20099 -0.09940 22 7 H 1S -0.00583 0.04394 -0.16369 -0.08972 -0.20457 23 8 H 1S 0.11031 -0.00022 0.02055 -0.15888 0.18477 24 9 O 1S 0.17948 0.00849 -0.04638 -0.18948 -0.24362 25 1PX -0.01666 -0.02582 -0.00979 -0.01422 0.05290 26 1PY -0.07725 -0.01260 0.01147 0.07816 0.13380 27 1PZ 0.00610 -0.01237 0.01852 -0.03667 0.06806 28 10 O 1S -0.03140 -0.01109 0.10646 -0.19955 -0.22505 29 1PX 0.11094 0.01954 -0.07173 0.02502 -0.10521 30 1PY -0.20414 -0.02662 0.10475 -0.07269 -0.00972 31 1PZ 0.27629 0.04395 -0.14700 0.06750 -0.16892 32 11 C 1S 0.42184 0.08178 -0.32242 0.37121 0.16632 33 1PX 0.00901 0.00372 -0.01663 0.02047 -0.00562 34 1PY 0.03562 0.00174 0.01426 -0.07211 -0.15003 35 1PZ 0.00607 0.00623 -0.02887 0.06153 0.04263 36 12 H 1S 0.19624 0.04026 -0.15890 0.18901 0.07193 37 13 H 1S 0.17979 0.03606 -0.14490 0.18251 0.10932 38 14 H 1S 0.17368 0.03412 -0.14262 0.17614 0.12215 39 15 H 1S 0.10687 -0.04027 0.15678 0.10025 -0.04856 40 16 C 1S 0.09928 -0.23627 0.18239 0.14277 -0.20584 41 1PX 0.07506 0.04124 0.15218 0.05665 0.01324 42 1PY 0.09164 0.09060 0.18632 0.05322 0.01736 43 1PZ -0.09780 0.18077 -0.14197 -0.08774 0.08440 44 17 O 1S -0.09138 -0.09993 -0.25537 -0.15745 0.20236 45 1PX 0.01397 -0.10524 0.02095 0.04367 -0.09968 46 1PY 0.01714 -0.24643 -0.00080 0.05801 -0.15814 47 1PZ -0.02296 -0.30623 -0.11873 -0.00564 -0.05519 48 18 O 1S -0.10479 0.28890 -0.11509 -0.07664 0.12887 49 1PX 0.02436 0.01910 0.05215 0.01701 0.01238 50 1PY 0.03293 0.03492 0.06404 0.00930 0.03316 51 1PZ -0.01808 0.05334 -0.05306 -0.04899 0.10495 52 19 C 1S 0.02555 0.59261 0.22586 0.05250 -0.09600 53 1PX 0.00887 -0.03443 0.01475 0.02408 -0.04696 54 1PY 0.00748 -0.04552 0.00722 0.01373 -0.01799 55 1PZ -0.02136 -0.01299 -0.06936 -0.05933 0.13325 56 20 H 1S 0.02219 0.26046 0.12963 0.04795 -0.09059 57 21 H 1S 0.01956 0.25130 0.11501 0.04399 -0.08874 58 22 H 1S 0.00639 0.29175 0.09518 0.01231 -0.02460 11 12 13 14 15 O O O O O Eigenvalues -- -0.76033 -0.71139 -0.68123 -0.64915 -0.63947 1 1 C 1S 0.17851 0.15202 0.05778 -0.04350 -0.13764 2 1PX -0.08284 0.03607 0.16521 0.03193 -0.09292 3 1PY 0.01545 -0.21300 0.00631 -0.09364 -0.18184 4 1PZ -0.13879 -0.12462 -0.11470 -0.24871 0.18084 5 2 C 1S -0.21178 -0.16395 0.10216 0.03839 0.12204 6 1PX -0.07491 -0.08308 0.22299 0.05797 0.03581 7 1PY -0.14917 -0.02688 0.11050 0.27892 0.17769 8 1PZ -0.11902 0.12433 -0.06033 -0.00203 0.12885 9 3 C 1S -0.06578 0.27082 0.00532 0.06846 -0.07911 10 1PX -0.18337 -0.00794 -0.03148 -0.03743 0.17453 11 1PY -0.13058 0.09803 0.06647 0.20548 0.03196 12 1PZ -0.07518 0.22922 0.21694 0.03826 -0.07181 13 4 C 1S 0.21493 -0.21218 -0.04166 0.07209 0.02246 14 1PX 0.06462 0.09644 -0.14106 -0.18941 -0.03402 15 1PY 0.11794 0.03373 -0.13394 0.09975 -0.16498 16 1PZ -0.13529 0.17770 0.32570 -0.21607 -0.06812 17 5 C 1S -0.17536 -0.02184 -0.00130 0.07496 0.13301 18 1PX -0.06219 -0.07529 0.09568 0.12824 -0.32020 19 1PY 0.02777 0.14632 -0.00458 -0.11796 0.05219 20 1PZ -0.13268 -0.24250 -0.07328 -0.16382 -0.11126 21 6 H 1S 0.15747 0.15396 0.11231 0.14262 -0.18948 22 7 H 1S -0.17870 -0.13810 0.19991 0.17592 0.14630 23 8 H 1S -0.08727 0.27602 0.14278 0.11977 -0.08479 24 9 O 1S 0.15362 0.03102 -0.00070 -0.24092 -0.21288 25 1PX -0.05276 -0.07714 0.09554 0.22027 -0.19487 26 1PY -0.06479 0.06100 0.00678 0.22529 0.34392 27 1PZ -0.12168 -0.18320 -0.04475 0.00526 0.04027 28 10 O 1S 0.21407 0.17136 0.01138 -0.02110 0.05169 29 1PX 0.14288 0.16804 0.08387 0.18716 -0.07317 30 1PY 0.00682 0.04546 -0.00612 -0.18964 -0.01665 31 1PZ 0.24673 0.26117 -0.01511 -0.02330 0.34965 32 11 C 1S -0.10713 -0.03879 -0.00337 -0.04242 -0.03093 33 1PX 0.02378 0.05387 0.03976 0.08429 -0.07704 34 1PY 0.18443 0.18558 0.01024 0.08518 0.24554 35 1PZ -0.01912 0.03443 -0.01497 -0.13290 0.10879 36 12 H 1S -0.02389 0.04411 0.01201 -0.02471 0.02955 37 13 H 1S -0.09107 -0.05922 -0.02789 -0.12127 0.02549 38 14 H 1S -0.11904 -0.10774 0.00653 0.00174 -0.19343 39 15 H 1S 0.16713 -0.21075 -0.18891 0.22695 0.04126 40 16 C 1S -0.22722 0.08077 0.12041 -0.06563 -0.00105 41 1PX 0.02836 -0.05304 0.22982 -0.20747 0.12350 42 1PY 0.07678 -0.11893 0.29753 0.04863 -0.00333 43 1PZ 0.04533 0.04438 -0.04392 -0.07121 -0.05617 44 17 O 1S 0.19782 -0.06535 0.07317 -0.02283 -0.02224 45 1PX -0.13190 0.08670 -0.09384 -0.12471 0.10645 46 1PY -0.18983 0.10695 -0.21799 0.19058 -0.06973 47 1PZ -0.09566 0.14324 -0.29610 -0.00266 -0.10754 48 18 O 1S 0.21300 -0.15851 -0.09082 0.11866 0.09432 49 1PX 0.00451 -0.00894 0.17035 -0.17649 0.07895 50 1PY 0.06383 -0.07710 0.19995 0.06163 0.00492 51 1PZ 0.15938 -0.11144 -0.11287 0.10423 0.09366 52 19 C 1S -0.15551 0.09501 -0.09122 0.00569 -0.05197 53 1PX -0.04165 0.04577 -0.08117 -0.09974 0.11322 54 1PY 0.00408 -0.04494 -0.01086 0.15126 0.01842 55 1PZ 0.17661 -0.14213 0.29047 -0.09847 0.10697 56 20 H 1S -0.11957 0.05970 -0.14717 0.14344 -0.08320 57 21 H 1S -0.10848 0.10312 -0.13718 -0.08122 0.03575 58 22 H 1S -0.06498 0.05400 -0.01784 -0.03349 -0.08098 16 17 18 19 20 O O O O O Eigenvalues -- -0.61935 -0.60721 -0.60335 -0.58408 -0.54984 1 1 C 1S -0.06410 0.08603 -0.06155 0.06432 -0.02995 2 1PX 0.06683 0.01260 0.00341 -0.00738 0.11361 3 1PY -0.17649 0.00890 -0.03589 0.12585 0.16599 4 1PZ 0.20132 -0.24823 0.00782 0.11510 0.14360 5 2 C 1S 0.03320 -0.04811 0.01624 -0.01989 0.02137 6 1PX 0.06193 0.09153 -0.02181 -0.15941 0.30945 7 1PY 0.05935 0.10904 0.04680 -0.28910 -0.08005 8 1PZ 0.13272 -0.06541 0.04112 0.06154 -0.24843 9 3 C 1S -0.01077 0.08558 -0.01302 0.02088 -0.01891 10 1PX 0.09972 -0.07068 0.03057 0.13860 -0.32589 11 1PY 0.06742 0.16353 -0.03794 -0.07488 -0.20840 12 1PZ 0.03705 0.23624 -0.08515 0.00191 0.15332 13 4 C 1S 0.02216 0.01021 0.05710 -0.13697 0.09729 14 1PX -0.11776 -0.08286 0.04902 0.07546 0.11685 15 1PY -0.06147 -0.04580 -0.03002 -0.13271 0.09166 16 1PZ -0.09030 -0.06476 -0.03788 0.15726 0.27232 17 5 C 1S 0.00402 -0.06154 0.01314 -0.02284 0.03511 18 1PX 0.08985 -0.06335 0.19813 0.02279 -0.00772 19 1PY 0.25336 0.01082 -0.02962 -0.07323 -0.07887 20 1PZ -0.07832 0.16058 -0.12851 -0.00664 0.00879 21 6 H 1S -0.15320 0.21299 -0.03529 -0.05065 -0.11311 22 7 H 1S 0.05546 0.07814 0.01678 -0.23875 0.15210 23 8 H 1S 0.02790 0.24001 -0.07180 -0.02424 0.04808 24 9 O 1S 0.26234 0.09379 -0.04785 -0.04646 -0.07825 25 1PX -0.04640 -0.16663 0.17633 0.08924 0.05335 26 1PY -0.18038 -0.16763 0.03432 0.01074 0.13904 27 1PZ -0.27359 0.05922 -0.09886 0.07205 0.10102 28 10 O 1S 0.13331 -0.01850 0.00360 -0.06349 0.00262 29 1PX 0.13455 -0.24929 0.35281 0.08070 0.03563 30 1PY 0.41990 0.00811 -0.05145 -0.19593 0.08813 31 1PZ -0.09599 -0.04501 -0.17488 0.02274 0.04453 32 11 C 1S 0.08198 0.00822 -0.00260 -0.02664 -0.00353 33 1PX 0.19766 -0.21382 0.31344 0.04496 0.10926 34 1PY -0.14073 -0.10486 -0.03569 0.06829 0.09896 35 1PZ 0.23474 0.01271 -0.15284 -0.17166 0.17560 36 12 H 1S 0.21685 -0.11162 0.08164 -0.05600 0.15282 37 13 H 1S 0.02919 0.14245 -0.21675 -0.10658 -0.02053 38 14 H 1S 0.05262 0.01413 0.13153 0.03098 -0.10715 39 15 H 1S 0.08891 0.07642 0.03004 -0.18996 -0.14566 40 16 C 1S -0.03209 -0.06995 -0.01044 0.02088 -0.06885 41 1PX -0.08170 0.08589 0.21903 0.02266 0.04559 42 1PY 0.07016 -0.11853 -0.19865 0.01407 -0.08501 43 1PZ -0.11264 -0.12429 0.00300 -0.15089 -0.11849 44 17 O 1S -0.03312 -0.05961 -0.03299 -0.12373 0.06510 45 1PX -0.04957 0.28418 0.36021 0.10300 -0.00041 46 1PY 0.14420 0.02825 -0.18912 0.27095 0.09089 47 1PZ -0.11234 -0.05657 0.04846 -0.33016 0.21739 48 18 O 1S 0.14116 0.22100 0.06289 0.14918 0.16729 49 1PX -0.09334 0.05399 0.18668 0.01600 0.03364 50 1PY 0.09409 -0.02808 -0.17061 0.08294 -0.01573 51 1PZ 0.14128 0.29626 0.11677 0.17558 0.33005 52 19 C 1S -0.03277 -0.02628 0.01176 -0.01002 0.02787 53 1PX -0.01148 0.29927 0.28685 0.03162 -0.06130 54 1PY 0.16970 0.06744 -0.16244 0.39874 -0.00362 55 1PZ -0.00110 0.02598 0.06572 0.05122 -0.21113 56 20 H 1S 0.07052 -0.06023 -0.16656 0.15203 0.11227 57 21 H 1S -0.04095 0.16334 0.18087 -0.07779 -0.00083 58 22 H 1S -0.10132 -0.16824 -0.02262 -0.23927 0.04717 21 22 23 24 25 O O O O O Eigenvalues -- -0.54147 -0.53302 -0.52846 -0.52090 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22 H 1S 0.00000 0.00000 0.83155 Gross orbital populations: 1 1 1 C 1S 1.14326 2 1PX 0.98524 3 1PY 0.98786 4 1PZ 1.09503 5 2 C 1S 1.11170 6 1PX 1.00705 7 1PY 1.01015 8 1PZ 1.00166 9 3 C 1S 1.11807 10 1PX 0.95038 11 1PY 0.95463 12 1PZ 1.03639 13 4 C 1S 1.16187 14 1PX 1.02043 15 1PY 1.02495 16 1PZ 1.07697 17 5 C 1S 1.08802 18 1PX 0.70121 19 1PY 0.84664 20 1PZ 0.74946 21 6 H 1S 0.82286 22 7 H 1S 0.82891 23 8 H 1S 0.82088 24 9 O 1S 1.85355 25 1PX 1.57813 26 1PY 1.41639 27 1PZ 1.68986 28 10 O 1S 1.84927 29 1PX 1.70525 30 1PY 1.43578 31 1PZ 1.41764 32 11 C 1S 1.10786 33 1PX 1.14811 34 1PY 0.89464 35 1PZ 1.02986 36 12 H 1S 0.84075 37 13 H 1S 0.84529 38 14 H 1S 0.84369 39 15 H 1S 0.81420 40 16 C 1S 1.09166 41 1PX 0.72573 42 1PY 0.75396 43 1PZ 0.81891 44 17 O 1S 1.84345 45 1PX 1.67778 46 1PY 1.54224 47 1PZ 1.34506 48 18 O 1S 1.85412 49 1PX 1.62398 50 1PY 1.69949 51 1PZ 1.27768 52 19 C 1S 1.10758 53 1PX 1.17524 54 1PY 1.11494 55 1PZ 0.80567 56 20 H 1S 0.86853 57 21 H 1S 0.82852 58 22 H 1S 0.83155 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.211396 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.130563 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.059477 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.284221 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.385326 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.822860 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.828913 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.820879 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.537923 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.407953 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.180475 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840747 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 0.845290 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.843694 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.814202 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.390257 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.408535 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.455263 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 4.203429 0.000000 0.000000 0.000000 20 H 0.000000 0.868529 0.000000 0.000000 21 H 0.000000 0.000000 0.828519 0.000000 22 H 0.000000 0.000000 0.000000 0.831549 Mulliken charges: 1 1 C -0.211396 2 C -0.130563 3 C -0.059477 4 C -0.284221 5 C 0.614674 6 H 0.177140 7 H 0.171087 8 H 0.179121 9 O -0.537923 10 O -0.407953 11 C -0.180475 12 H 0.159253 13 H 0.154710 14 H 0.156306 15 H 0.185798 16 C 0.609743 17 O -0.408535 18 O -0.455263 19 C -0.203429 20 H 0.131471 21 H 0.171481 22 H 0.168451 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034257 2 C 0.040524 3 C 0.119645 4 C -0.098423 5 C 0.614674 9 O -0.537923 10 O -0.407953 11 C 0.289793 16 C 0.609743 17 O -0.408535 18 O -0.455263 19 C 0.267974 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8860 Y= 1.8935 Z= -3.2239 Tot= 4.1876 N-N= 4.335191852636D+02 E-N=-7.820808017480D+02 KE=-3.972609749081D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.188764 -0.990920 2 O -1.180004 -0.975083 3 O -1.136242 -0.982759 4 O -1.129633 -0.952540 5 O -1.119395 -1.016725 6 O -0.981155 -0.926335 7 O -0.944467 -0.892114 8 O -0.933830 -0.897525 9 O -0.890261 -0.861905 10 O -0.803377 -0.741971 11 O -0.760329 -0.687660 12 O -0.711391 -0.653217 13 O -0.681235 -0.598195 14 O -0.649147 -0.573010 15 O -0.639469 -0.546146 16 O -0.619347 -0.508936 17 O -0.607214 -0.535897 18 O -0.603348 -0.509882 19 O -0.584077 -0.513641 20 O -0.549836 -0.472190 21 O -0.541468 -0.470117 22 O -0.533023 -0.458900 23 O -0.528459 -0.464297 24 O -0.520899 -0.487610 25 O -0.509195 -0.463008 26 O -0.485492 -0.407479 27 O -0.483317 -0.391762 28 O -0.430213 -0.304793 29 O -0.423064 -0.293927 30 O -0.412012 -0.297979 31 O -0.409403 -0.278757 32 O -0.387577 -0.372824 33 O -0.381957 -0.334946 34 V -0.059057 -0.307524 35 V -0.007226 -0.281908 36 V 0.022603 -0.221902 37 V 0.035913 -0.210538 38 V 0.041191 -0.191500 39 V 0.043075 -0.194921 40 V 0.090635 -0.204476 41 V 0.100737 -0.185859 42 V 0.120215 -0.115983 43 V 0.122486 -0.174804 44 V 0.126767 -0.171317 45 V 0.148030 -0.133663 46 V 0.159274 -0.101387 47 V 0.164893 -0.172751 48 V 0.169442 -0.241989 49 V 0.178186 -0.224349 50 V 0.179294 -0.206769 51 V 0.184642 -0.248519 52 V 0.189813 -0.253609 53 V 0.191109 -0.243496 54 V 0.192434 -0.237690 55 V 0.194374 -0.238986 56 V 0.201408 -0.251924 57 V 0.205509 -0.275633 58 V 0.207434 -0.265032 Total kinetic energy from orbitals=-3.972609749081D+01 1|1| IMPERIAL COLLEGE-CHWS-267|FTS|RPM6|ZDO|C8H10O4|JHT114|06-Feb-2018 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine pop=full gfprint||Title Card Required||0,1|C,-2.2318307829, 1.3197092506,0.0240220965|C,-2.3001669993,2.5728646477,-0.6504496867|C ,-1.1612761126,2.5819789641,-1.4400804043|C,-0.3197764693,1.6117763042 ,-0.8213152171|C,-2.3435482376,-0.0045131228,-0.6275041539|H,-2.449509 1727,1.2707740099,1.0974060202|H,-3.0232857941,3.3491209658,-0.4721269 041|H,-0.959594384,3.0942608054,-2.3684851604|O,-2.0326581641,-1.07484 91508,-0.1447611949|O,-2.9260549032,0.0984012445,-1.8650193168|C,-3.03 85755694,-1.1315954482,-2.6366197309|H,-3.7949266339,-0.8737553093,-3. 3855310811|H,-2.0646119169,-1.3369236654,-3.0939035389|H,-3.3566320602 ,-1.9621628485,-1.9972994425|H,0.0144903991,1.7207036368,0.2121787732| C,0.5544962589,0.7814650268,-1.695568403|O,1.2463074966,-0.2879794003, -1.1666850463|O,0.7528078491,0.9707505733,-2.8743250487|C,1.0642056833 ,-0.6911385927,0.209628255|H,1.3842069533,0.1018288136,0.8874710091|H, 0.0236193115,-1.0024567239,0.3804967716|H,1.7348458683,-1.5594589808,0 .281064404||Version=EM64W-G09RevD.01|State=1-A|HF=-0.1428649|RMSD=6.94 0e-009|RMSF=3.631e-006|Dipole=-0.8519982,0.7086559,1.2191062|PG=C01 [X (C8H10O4)]||@ ASKING DUMB QUESTIONS IS EASIER THAN CORECTING DUMB MISTAKES. Job cpu time: 0 days 0 hours 1 minutes 18.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 18:53:05 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.2318307829,1.3197092506,0.0240220965 C,0,-2.3001669993,2.5728646477,-0.6504496867 C,0,-1.1612761126,2.5819789641,-1.4400804043 C,0,-0.3197764693,1.6117763042,-0.8213152171 C,0,-2.3435482376,-0.0045131228,-0.6275041539 H,0,-2.4495091727,1.2707740099,1.0974060202 H,0,-3.0232857941,3.3491209658,-0.4721269041 H,0,-0.959594384,3.0942608054,-2.3684851604 O,0,-2.0326581641,-1.0748491508,-0.1447611949 O,0,-2.9260549032,0.0984012445,-1.8650193168 C,0,-3.0385755694,-1.1315954482,-2.6366197309 H,0,-3.7949266339,-0.8737553093,-3.3855310811 H,0,-2.0646119169,-1.3369236654,-3.0939035389 H,0,-3.3566320602,-1.9621628485,-1.9972994425 H,0,0.0144903991,1.7207036368,0.2121787732 C,0,0.5544962589,0.7814650268,-1.695568403 O,0,1.2463074966,-0.2879794003,-1.1666850463 O,0,0.7528078491,0.9707505733,-2.8743250487 C,0,1.0642056833,-0.6911385927,0.209628255 H,0,1.3842069533,0.1018288136,0.8874710091 H,0,0.0236193115,-1.0024567239,0.3804967716 H,0,1.7348458683,-1.5594589808,0.281064404 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4248 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.48 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.0963 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3859 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.0758 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4256 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.0794 calculate D2E/DX2 analytically ! ! R8 R(4,15) 1.0917 calculate D2E/DX2 analytically ! ! R9 R(4,16) 1.4893 calculate D2E/DX2 analytically ! ! R10 R(5,9) 1.2146 calculate D2E/DX2 analytically ! ! R11 R(5,10) 1.3716 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.4563 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0952 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0954 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0953 calculate D2E/DX2 analytically ! ! R16 R(16,17) 1.3791 calculate D2E/DX2 analytically ! ! R17 R(16,18) 1.2102 calculate D2E/DX2 analytically ! ! R18 R(17,19) 1.4457 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.0912 calculate D2E/DX2 analytically ! ! R20 R(19,21) 1.0995 calculate D2E/DX2 analytically ! ! R21 R(19,22) 1.0995 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 125.0952 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 119.5523 calculate D2E/DX2 analytically ! ! A3 A(5,1,6) 112.0906 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 103.6559 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 126.0462 calculate D2E/DX2 analytically ! ! A6 A(3,2,7) 129.948 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 103.4917 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 130.2969 calculate D2E/DX2 analytically ! ! A9 A(4,3,8) 125.8768 calculate D2E/DX2 analytically ! ! A10 A(3,4,15) 121.5846 calculate D2E/DX2 analytically ! ! A11 A(3,4,16) 118.1086 calculate D2E/DX2 analytically ! ! A12 A(15,4,16) 115.5704 calculate D2E/DX2 analytically ! ! A13 A(1,5,9) 126.4524 calculate D2E/DX2 analytically ! ! A14 A(1,5,10) 111.2287 calculate D2E/DX2 analytically ! ! A15 A(9,5,10) 122.2356 calculate D2E/DX2 analytically ! ! A16 A(5,10,11) 116.581 calculate D2E/DX2 analytically ! ! A17 A(10,11,12) 102.5225 calculate D2E/DX2 analytically ! ! A18 A(10,11,13) 108.1074 calculate D2E/DX2 analytically ! ! A19 A(10,11,14) 110.709 calculate D2E/DX2 analytically ! ! A20 A(12,11,13) 111.8836 calculate D2E/DX2 analytically ! ! A21 A(12,11,14) 112.1555 calculate D2E/DX2 analytically ! ! A22 A(13,11,14) 111.0827 calculate D2E/DX2 analytically ! ! A23 A(4,16,17) 120.1106 calculate D2E/DX2 analytically ! ! A24 A(4,16,18) 125.5032 calculate D2E/DX2 analytically ! ! A25 A(17,16,18) 114.3685 calculate D2E/DX2 analytically ! ! A26 A(16,17,19) 121.2087 calculate D2E/DX2 analytically ! ! A27 A(17,19,20) 110.5976 calculate D2E/DX2 analytically ! ! A28 A(17,19,21) 110.2504 calculate D2E/DX2 analytically ! ! A29 A(17,19,22) 101.8451 calculate D2E/DX2 analytically ! ! A30 A(20,19,21) 112.7536 calculate D2E/DX2 analytically ! ! A31 A(20,19,22) 110.7741 calculate D2E/DX2 analytically ! ! A32 A(21,19,22) 110.0941 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -66.3737 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,7) 119.8759 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,3) 135.6878 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,7) -38.0626 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,9) 164.4026 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,10) -18.8794 calculate D2E/DX2 analytically ! ! D7 D(6,1,5,9) -36.2453 calculate D2E/DX2 analytically ! ! D8 D(6,1,5,10) 140.4726 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -20.0842 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,8) 153.4469 calculate D2E/DX2 analytically ! ! D11 D(7,2,3,4) 153.323 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,8) -33.1459 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,15) -60.3874 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,16) 145.0795 calculate D2E/DX2 analytically ! ! D15 D(8,3,4,15) 125.7002 calculate D2E/DX2 analytically ! ! D16 D(8,3,4,16) -28.8329 calculate D2E/DX2 analytically ! ! D17 D(3,4,16,17) -171.143 calculate D2E/DX2 analytically ! ! D18 D(3,4,16,18) 10.4769 calculate D2E/DX2 analytically ! ! D19 D(15,4,16,17) 32.815 calculate D2E/DX2 analytically ! ! D20 D(15,4,16,18) -145.5651 calculate D2E/DX2 analytically ! ! D21 D(1,5,10,11) 177.317 calculate D2E/DX2 analytically ! ! D22 D(9,5,10,11) -5.8038 calculate D2E/DX2 analytically ! ! D23 D(5,10,11,12) 162.1292 calculate D2E/DX2 analytically ! ! D24 D(5,10,11,13) -79.5553 calculate D2E/DX2 analytically ! ! D25 D(5,10,11,14) 42.3299 calculate D2E/DX2 analytically ! ! D26 D(4,16,17,19) 4.8102 calculate D2E/DX2 analytically ! ! D27 D(18,16,17,19) -176.6375 calculate D2E/DX2 analytically ! ! D28 D(16,17,19,20) -63.2401 calculate D2E/DX2 analytically ! ! D29 D(16,17,19,21) 62.1441 calculate D2E/DX2 analytically ! ! D30 D(16,17,19,22) 178.9867 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.231831 1.319709 0.024022 2 6 0 -2.300167 2.572865 -0.650450 3 6 0 -1.161276 2.581979 -1.440080 4 6 0 -0.319776 1.611776 -0.821315 5 6 0 -2.343548 -0.004513 -0.627504 6 1 0 -2.449509 1.270774 1.097406 7 1 0 -3.023286 3.349121 -0.472127 8 1 0 -0.959594 3.094261 -2.368485 9 8 0 -2.032658 -1.074849 -0.144761 10 8 0 -2.926055 0.098401 -1.865019 11 6 0 -3.038576 -1.131595 -2.636620 12 1 0 -3.794927 -0.873755 -3.385531 13 1 0 -2.064612 -1.336924 -3.093904 14 1 0 -3.356632 -1.962163 -1.997299 15 1 0 0.014490 1.720704 0.212179 16 6 0 0.554496 0.781465 -1.695568 17 8 0 1.246307 -0.287979 -1.166685 18 8 0 0.752808 0.970751 -2.874325 19 6 0 1.064206 -0.691139 0.209628 20 1 0 1.384207 0.101829 0.887471 21 1 0 0.023619 -1.002457 0.380497 22 1 0 1.734846 -1.559459 0.281064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424774 0.000000 3 C 2.209753 1.385883 0.000000 4 C 2.110888 2.207902 1.425582 0.000000 5 C 1.480045 2.577845 2.957700 2.597231 0.000000 6 H 1.096326 2.184661 3.133311 2.886786 2.147766 7 H 2.234072 1.075767 2.234395 3.232532 3.425354 8 H 3.239091 2.240677 1.079372 2.236261 3.814281 9 O 2.408748 3.692303 3.976123 3.257245 1.214624 10 O 2.354149 2.826638 3.076227 3.189406 1.371623 11 C 3.706582 4.267686 4.329734 4.267703 2.406226 12 H 4.345067 4.646952 4.760566 4.982945 3.235552 13 H 4.099649 4.616535 4.348442 4.111440 2.817135 14 H 4.015172 4.847329 5.077333 4.835129 2.595201 15 H 2.289576 2.613034 2.203221 1.091654 3.040031 16 C 3.318180 3.528525 2.500200 1.489325 3.187034 17 O 4.012467 4.585674 3.756044 2.486156 3.641172 18 O 4.174956 4.102810 2.883892 2.403373 3.948008 19 C 3.865464 4.765759 4.288077 2.877789 3.575616 20 H 3.912097 4.695299 4.248308 2.846656 4.025247 21 H 3.256775 4.386999 4.191260 2.897669 2.759609 22 H 4.908177 5.850226 5.338667 3.936172 4.458324 6 7 8 9 10 6 H 0.000000 7 H 2.666867 0.000000 8 H 4.190149 2.814241 0.000000 9 O 2.686762 4.545330 4.845399 0.000000 10 O 3.221415 3.537906 3.618787 2.265825 0.000000 11 C 4.478987 4.976151 4.717194 2.687834 1.456338 12 H 5.148386 5.188067 4.981831 3.694404 2.002993 13 H 4.951294 5.454519 4.624142 2.960936 2.076631 14 H 4.566394 5.535974 5.608118 2.443794 2.109222 15 H 2.656569 3.513987 3.081449 3.483294 3.948851 16 C 4.130881 4.570579 2.845050 3.541790 3.550989 17 O 4.605962 5.651578 4.213060 3.523508 4.248008 18 O 5.110724 5.068144 2.774435 4.403841 3.913275 19 C 4.121097 5.787579 5.007163 3.140604 4.566149 20 H 4.013463 5.640869 5.004928 3.758330 5.114154 21 H 3.434807 5.380225 5.030577 2.123538 3.867145 22 H 5.117173 6.877592 5.994767 3.822337 5.392418 11 12 13 14 15 11 C 0.000000 12 H 1.095179 0.000000 13 H 1.095387 1.814817 0.000000 14 H 1.095323 1.817669 1.806317 0.000000 15 H 5.056923 5.846913 4.960033 5.459832 0.000000 16 C 4.177983 4.951081 3.647278 4.787010 2.193918 17 O 4.607887 5.538994 3.971982 4.967883 2.730100 18 O 4.341768 4.934108 3.648483 5.124320 3.260989 19 C 5.012778 6.047288 4.595635 5.101945 2.630379 20 H 5.788053 6.784817 5.460376 5.920939 2.225511 21 H 4.300780 5.364776 4.067436 4.242764 2.728373 22 H 5.610838 6.670270 5.086827 5.592518 3.704569 16 17 18 19 20 16 C 0.000000 17 O 1.379142 0.000000 18 O 1.210216 2.178067 0.000000 19 C 2.461329 1.445661 3.517046 0.000000 20 H 2.796859 2.095358 3.912135 1.091178 0.000000 21 H 2.788235 2.097431 3.875452 1.099516 1.824190 22 H 3.283326 1.987790 4.162072 1.099473 1.802929 21 22 21 H 0.000000 22 H 1.802341 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 1.068576 0.887724 -1.236984 2 6 0 1.162952 2.131747 -0.548884 3 6 0 0.087703 2.104653 0.325060 4 6 0 -0.778868 1.126146 -0.244031 5 6 0 1.256334 -0.443480 -0.617973 6 1 0 1.204630 0.859626 -2.324473 7 1 0 1.854575 2.925858 -0.768698 8 1 0 -0.052799 2.598465 1.274508 9 8 0 0.931115 -1.512811 -1.093447 10 8 0 1.929410 -0.346817 0.573235 11 6 0 2.125237 -1.585619 1.313464 12 1 0 2.931201 -1.323010 2.006916 13 1 0 1.193350 -1.818555 1.839964 14 1 0 2.410224 -2.399481 0.638080 15 1 0 -1.193170 1.243476 -1.247174 16 6 0 -1.566966 0.264285 0.680191 17 8 0 -2.275457 -0.811589 0.187681 18 8 0 -1.678496 0.431511 1.873598 19 6 0 -2.190860 -1.189985 -1.205013 20 1 0 -2.577565 -0.393903 -1.843278 21 1 0 -1.160295 -1.476413 -1.459632 22 1 0 -2.847378 -2.071245 -1.239723 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1319075 0.8222375 0.7131689 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.019315656022 1.677555646563 -2.337561340811 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 2.197660301873 4.028417475725 -1.037240695701 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 0.165734666219 3.977217186897 0.614274279068 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 -1.471847323430 2.128107475889 -0.461151584788 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 2.374127976687 -0.838055155792 -1.167799464369 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 2.276420565927 1.624458030314 -4.392616901743 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 3.504639002695 5.529070470466 -1.452628015399 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 -0.099774862901 4.910387721103 2.408471505152 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 1.759553187357 -2.858798450384 -2.066315685158 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O10 Shell 10 SP 6 bf 28 - 31 3.646055776753 -0.655388386722 1.083256375807 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 4.016116046662 -2.996386098659 2.482087264876 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 5.539166371816 -2.500127132837 3.792522117281 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 2.255105488168 -3.436570113108 3.477027170182 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 4.554662444438 -4.534362415574 1.205795981244 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 -2.254764972759 2.349828799628 -2.356817937648 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C16 Shell 16 SP 6 bf 40 - 43 -2.961136209753 0.499426678645 1.285374821222 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 -4.299990620359 -1.533681231006 0.354665452575 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 -3.171897868493 0.815437867000 3.540587183854 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 -4.140124456064 -2.248745170263 -2.277144932883 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 -4.870892582317 -0.744368926801 -3.483290031383 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 -2.192639883340 -2.790017084265 -2.758303888059 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 -5.380765323077 -3.914085974050 -2.342736695932 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.5191852636 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_TS.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) = -0.142864864068 A.U. after 2 cycles NFock= 1 Conv=0.69D-09 -V/T= 0.9964 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=2.14D-01 Max=3.91D+00 NDo= 69 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=3.99D-02 Max=3.05D-01 NDo= 69 LinEq1: Iter= 2 NonCon= 69 RMS=1.00D-02 Max=1.38D-01 NDo= 69 LinEq1: Iter= 3 NonCon= 69 RMS=1.81D-03 Max=1.84D-02 NDo= 69 LinEq1: Iter= 4 NonCon= 69 RMS=3.95D-04 Max=3.41D-03 NDo= 69 LinEq1: Iter= 5 NonCon= 69 RMS=8.45D-05 Max=9.39D-04 NDo= 69 LinEq1: Iter= 6 NonCon= 69 RMS=1.61D-05 Max=1.80D-04 NDo= 69 LinEq1: Iter= 7 NonCon= 61 RMS=2.98D-06 Max=5.19D-05 NDo= 69 LinEq1: Iter= 8 NonCon= 32 RMS=6.61D-07 Max=7.19D-06 NDo= 69 LinEq1: Iter= 9 NonCon= 4 RMS=1.46D-07 Max=1.10D-06 NDo= 69 LinEq1: Iter= 10 NonCon= 3 RMS=2.30D-08 Max=1.36D-07 NDo= 69 LinEq1: Iter= 11 NonCon= 0 RMS=3.17D-09 Max=2.61D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 86.47 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 -- -1.18876 -1.18000 -1.13624 -1.12963 -1.11939 Alpha occ. eigenvalues -- -0.98115 -0.94447 -0.93383 -0.89026 -0.80338 Alpha occ. eigenvalues -- -0.76033 -0.71139 -0.68123 -0.64915 -0.63947 Alpha occ. eigenvalues -- -0.61935 -0.60721 -0.60335 -0.58408 -0.54984 Alpha occ. eigenvalues -- -0.54147 -0.53302 -0.52846 -0.52090 -0.50919 Alpha occ. eigenvalues -- -0.48549 -0.48332 -0.43021 -0.42306 -0.41201 Alpha occ. eigenvalues -- -0.40940 -0.38758 -0.38196 Alpha virt. eigenvalues -- -0.05906 -0.00723 0.02260 0.03591 0.04119 Alpha virt. eigenvalues -- 0.04307 0.09063 0.10074 0.12021 0.12249 Alpha virt. eigenvalues -- 0.12677 0.14803 0.15927 0.16489 0.16944 Alpha virt. eigenvalues -- 0.17819 0.17929 0.18464 0.18981 0.19111 Alpha virt. eigenvalues -- 0.19243 0.19437 0.20141 0.20551 0.20743 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18876 -1.18000 -1.13624 -1.12963 -1.11939 1 1 C 1S 0.14792 0.01598 0.22977 0.09292 -0.29674 2 1PX -0.00046 -0.00900 -0.00621 -0.02306 0.04032 3 1PY -0.08894 0.02301 0.06741 0.02332 -0.07168 4 1PZ 0.03883 0.01239 0.10210 0.01742 -0.06310 5 2 C 1S 0.05547 0.03877 0.27852 0.09808 -0.34492 6 1PX -0.01852 -0.01950 -0.07478 -0.03334 0.10696 7 1PY -0.03528 -0.01121 -0.08138 -0.02783 0.08373 8 1PZ 0.00216 0.00829 0.01629 0.00113 -0.01761 9 3 C 1S 0.05992 0.08242 0.25828 0.09380 -0.34449 10 1PX 0.00190 -0.02457 0.03730 0.00532 -0.03640 11 1PY -0.02640 -0.03367 -0.05736 -0.02759 0.06833 12 1PZ -0.02024 -0.00403 -0.08698 -0.04053 0.11129 13 4 C 1S 0.08109 0.13842 0.19617 0.16128 -0.25272 14 1PX 0.02067 -0.03186 0.08403 -0.01507 -0.11648 15 1PY -0.01098 -0.02600 0.05187 -0.03396 -0.08559 16 1PZ 0.00683 0.08520 0.00077 -0.01386 -0.00273 17 5 C 1S 0.51087 -0.06488 0.08265 -0.01648 -0.04146 18 1PX -0.04152 0.00452 0.13005 -0.04461 0.10774 19 1PY -0.23247 0.05853 0.23278 0.03775 -0.06148 20 1PZ -0.04244 0.01632 0.23626 -0.05817 0.17692 21 6 H 1S 0.05462 0.00101 0.05559 0.03253 -0.10131 22 7 H 1S 0.01109 0.00855 0.07788 0.02649 -0.09819 23 8 H 1S 0.01545 0.03378 0.06931 0.02076 -0.09630 24 9 O 1S 0.60690 -0.11426 -0.38756 -0.00526 -0.09607 25 1PX 0.09151 -0.01679 -0.01437 -0.02167 0.01409 26 1PY 0.28266 -0.04572 -0.09850 0.00371 -0.06015 27 1PZ 0.14012 -0.02244 -0.00868 -0.01884 0.02725 28 10 O 1S 0.28277 -0.02688 0.57024 -0.17867 0.46669 29 1PX -0.07869 0.00546 -0.06610 0.00863 -0.01168 30 1PY -0.09734 0.01849 -0.05932 0.05250 -0.13747 31 1PZ -0.11679 0.01137 -0.08287 0.00849 0.00502 32 11 C 1S 0.10179 -0.01492 0.14104 -0.07304 0.20046 33 1PX -0.02686 0.00259 -0.02260 0.00811 -0.01975 34 1PY 0.04172 -0.00478 0.09451 -0.03494 0.09532 35 1PZ -0.06431 0.00909 -0.06629 0.02807 -0.06879 36 12 H 1S 0.02462 -0.00383 0.04723 -0.02530 0.07215 37 13 H 1S 0.04117 -0.00448 0.04973 -0.02592 0.07236 38 14 H 1S 0.05382 -0.00842 0.04697 -0.02844 0.07459 39 15 H 1S 0.03361 0.03514 0.07814 0.08884 -0.09881 40 16 C 1S 0.08928 0.48671 -0.01258 0.17093 0.04853 41 1PX 0.00491 -0.03835 0.04313 -0.07375 -0.08947 42 1PY 0.00106 0.02826 0.03168 -0.16442 -0.11275 43 1PZ 0.01690 0.29028 -0.06787 -0.24546 0.00209 44 17 O 1S 0.05042 0.13047 -0.03143 0.71465 0.30123 45 1PX 0.01855 0.06211 -0.00280 0.11460 0.03963 46 1PY 0.01992 0.10608 -0.00815 0.10119 0.04327 47 1PZ -0.00053 0.08499 -0.01644 -0.14300 -0.02442 48 18 O 1S 0.07764 0.67307 -0.10028 -0.22331 0.03229 49 1PX 0.00663 0.03016 0.00745 -0.02079 -0.02026 50 1PY -0.00619 -0.04757 0.01548 -0.02144 -0.03013 51 1PZ -0.04669 -0.33527 0.03138 0.02499 -0.01819 52 19 C 1S 0.02492 -0.01793 0.00332 0.28751 0.07866 53 1PX 0.00895 0.00865 -0.00153 0.00969 -0.00376 54 1PY 0.00670 0.01532 0.00326 0.07336 0.02093 55 1PZ 0.00808 0.00887 -0.00265 0.16514 0.06618 56 20 H 1S 0.01148 -0.00241 0.00525 0.11373 0.02405 57 21 H 1S 0.02510 -0.00486 -0.00513 0.10942 0.01911 58 22 H 1S 0.00662 -0.01295 0.00067 0.09541 0.02723 6 7 8 9 10 O O O O O Eigenvalues -- -0.98115 -0.94447 -0.93383 -0.89026 -0.80338 1 1 C 1S -0.29952 0.04773 -0.19923 0.36031 -0.11291 2 1PX -0.08642 0.01045 -0.04631 0.01629 -0.03190 3 1PY 0.12322 0.03969 -0.14237 -0.14619 -0.26728 4 1PZ -0.02815 -0.00439 0.00862 -0.06964 0.08239 5 2 C 1S 0.00427 0.09249 -0.34360 -0.18029 -0.28007 6 1PX -0.09571 0.00408 -0.02216 0.08552 -0.13970 7 1PY 0.08436 -0.00057 0.01376 -0.13669 -0.00599 8 1PZ 0.08384 -0.00845 0.04108 -0.15748 0.17820 9 3 C 1S 0.26341 0.00310 0.00220 -0.32057 0.28430 10 1PX -0.07149 0.05585 -0.19185 -0.09189 -0.10486 11 1PY -0.03095 0.03151 -0.08932 -0.08267 -0.01571 12 1PZ -0.01471 -0.01406 0.06310 -0.00049 0.10389 13 4 C 1S 0.28908 -0.14730 0.37274 0.13133 0.02216 14 1PX -0.02142 0.05989 -0.11510 -0.09527 0.14276 15 1PY 0.05701 0.05076 -0.05899 -0.14784 0.15654 16 1PZ 0.06536 -0.04477 0.07446 -0.04717 0.06290 17 5 C 1S -0.30614 -0.03106 0.07040 0.15204 0.25893 18 1PX -0.06430 -0.01103 0.02213 -0.05681 0.00939 19 1PY -0.22533 0.00241 0.00986 0.19122 0.08465 20 1PZ -0.02149 -0.01838 0.09101 -0.14101 0.02172 21 6 H 1S -0.12450 0.02433 -0.09509 0.20099 -0.09940 22 7 H 1S -0.00583 0.04394 -0.16369 -0.08972 -0.20457 23 8 H 1S 0.11031 -0.00022 0.02055 -0.15888 0.18477 24 9 O 1S 0.17948 0.00849 -0.04638 -0.18948 -0.24362 25 1PX -0.01666 -0.02582 -0.00979 -0.01422 0.05290 26 1PY -0.07725 -0.01260 0.01147 0.07816 0.13380 27 1PZ 0.00610 -0.01237 0.01852 -0.03667 0.06806 28 10 O 1S -0.03140 -0.01109 0.10646 -0.19955 -0.22505 29 1PX 0.11094 0.01954 -0.07173 0.02502 -0.10521 30 1PY -0.20414 -0.02662 0.10475 -0.07269 -0.00972 31 1PZ 0.27629 0.04395 -0.14700 0.06750 -0.16892 32 11 C 1S 0.42184 0.08178 -0.32242 0.37121 0.16632 33 1PX 0.00901 0.00372 -0.01663 0.02047 -0.00562 34 1PY 0.03562 0.00174 0.01426 -0.07211 -0.15003 35 1PZ 0.00607 0.00623 -0.02887 0.06153 0.04263 36 12 H 1S 0.19624 0.04026 -0.15890 0.18901 0.07193 37 13 H 1S 0.17979 0.03606 -0.14490 0.18251 0.10932 38 14 H 1S 0.17368 0.03412 -0.14262 0.17614 0.12215 39 15 H 1S 0.10687 -0.04027 0.15678 0.10025 -0.04856 40 16 C 1S 0.09928 -0.23627 0.18239 0.14277 -0.20584 41 1PX 0.07506 0.04124 0.15218 0.05665 0.01324 42 1PY 0.09164 0.09060 0.18632 0.05322 0.01736 43 1PZ -0.09780 0.18077 -0.14197 -0.08774 0.08440 44 17 O 1S -0.09138 -0.09993 -0.25537 -0.15745 0.20236 45 1PX 0.01397 -0.10524 0.02095 0.04367 -0.09968 46 1PY 0.01714 -0.24643 -0.00080 0.05801 -0.15814 47 1PZ -0.02296 -0.30623 -0.11873 -0.00564 -0.05519 48 18 O 1S -0.10479 0.28890 -0.11509 -0.07664 0.12887 49 1PX 0.02436 0.01910 0.05215 0.01701 0.01238 50 1PY 0.03293 0.03492 0.06404 0.00930 0.03316 51 1PZ -0.01808 0.05334 -0.05306 -0.04899 0.10495 52 19 C 1S 0.02555 0.59261 0.22586 0.05250 -0.09600 53 1PX 0.00887 -0.03443 0.01475 0.02408 -0.04696 54 1PY 0.00748 -0.04552 0.00722 0.01373 -0.01799 55 1PZ -0.02136 -0.01299 -0.06936 -0.05933 0.13325 56 20 H 1S 0.02219 0.26046 0.12963 0.04795 -0.09059 57 21 H 1S 0.01956 0.25130 0.11501 0.04399 -0.08874 58 22 H 1S 0.00639 0.29175 0.09518 0.01231 -0.02460 11 12 13 14 15 O O O O O Eigenvalues -- -0.76033 -0.71139 -0.68123 -0.64915 -0.63947 1 1 C 1S 0.17851 0.15202 0.05778 -0.04350 -0.13764 2 1PX -0.08284 0.03607 0.16521 0.03193 -0.09292 3 1PY 0.01545 -0.21300 0.00631 -0.09364 -0.18184 4 1PZ -0.13879 -0.12462 -0.11470 -0.24871 0.18084 5 2 C 1S -0.21178 -0.16395 0.10216 0.03839 0.12204 6 1PX -0.07491 -0.08308 0.22299 0.05797 0.03581 7 1PY -0.14917 -0.02688 0.11050 0.27892 0.17769 8 1PZ -0.11902 0.12433 -0.06033 -0.00203 0.12885 9 3 C 1S -0.06578 0.27082 0.00532 0.06846 -0.07911 10 1PX -0.18337 -0.00794 -0.03148 -0.03743 0.17453 11 1PY -0.13058 0.09803 0.06647 0.20548 0.03196 12 1PZ -0.07518 0.22922 0.21694 0.03826 -0.07181 13 4 C 1S 0.21493 -0.21218 -0.04166 0.07209 0.02246 14 1PX 0.06462 0.09644 -0.14106 -0.18941 -0.03402 15 1PY 0.11794 0.03373 -0.13394 0.09975 -0.16498 16 1PZ -0.13529 0.17770 0.32570 -0.21607 -0.06812 17 5 C 1S -0.17536 -0.02184 -0.00130 0.07496 0.13301 18 1PX -0.06219 -0.07529 0.09568 0.12824 -0.32020 19 1PY 0.02777 0.14632 -0.00458 -0.11796 0.05219 20 1PZ -0.13268 -0.24250 -0.07328 -0.16382 -0.11126 21 6 H 1S 0.15747 0.15396 0.11231 0.14262 -0.18948 22 7 H 1S -0.17870 -0.13810 0.19991 0.17592 0.14630 23 8 H 1S -0.08727 0.27602 0.14278 0.11977 -0.08479 24 9 O 1S 0.15362 0.03102 -0.00070 -0.24092 -0.21288 25 1PX -0.05276 -0.07714 0.09554 0.22027 -0.19487 26 1PY -0.06479 0.06100 0.00678 0.22529 0.34392 27 1PZ -0.12168 -0.18320 -0.04475 0.00526 0.04027 28 10 O 1S 0.21407 0.17136 0.01138 -0.02110 0.05169 29 1PX 0.14288 0.16804 0.08387 0.18716 -0.07317 30 1PY 0.00682 0.04546 -0.00612 -0.18964 -0.01665 31 1PZ 0.24673 0.26117 -0.01511 -0.02330 0.34965 32 11 C 1S -0.10713 -0.03879 -0.00337 -0.04242 -0.03093 33 1PX 0.02378 0.05387 0.03976 0.08429 -0.07704 34 1PY 0.18443 0.18558 0.01024 0.08518 0.24554 35 1PZ -0.01912 0.03443 -0.01497 -0.13290 0.10879 36 12 H 1S -0.02389 0.04411 0.01201 -0.02471 0.02955 37 13 H 1S -0.09107 -0.05922 -0.02789 -0.12127 0.02549 38 14 H 1S -0.11904 -0.10774 0.00653 0.00174 -0.19343 39 15 H 1S 0.16713 -0.21075 -0.18891 0.22695 0.04126 40 16 C 1S -0.22722 0.08077 0.12041 -0.06563 -0.00105 41 1PX 0.02836 -0.05304 0.22982 -0.20747 0.12350 42 1PY 0.07678 -0.11893 0.29753 0.04863 -0.00333 43 1PZ 0.04533 0.04438 -0.04392 -0.07121 -0.05617 44 17 O 1S 0.19782 -0.06535 0.07317 -0.02283 -0.02224 45 1PX -0.13190 0.08670 -0.09384 -0.12471 0.10645 46 1PY -0.18983 0.10695 -0.21799 0.19058 -0.06973 47 1PZ -0.09566 0.14324 -0.29610 -0.00266 -0.10754 48 18 O 1S 0.21300 -0.15851 -0.09082 0.11866 0.09432 49 1PX 0.00451 -0.00894 0.17035 -0.17649 0.07895 50 1PY 0.06383 -0.07710 0.19995 0.06163 0.00492 51 1PZ 0.15938 -0.11144 -0.11287 0.10423 0.09366 52 19 C 1S -0.15551 0.09501 -0.09122 0.00569 -0.05197 53 1PX -0.04165 0.04577 -0.08117 -0.09974 0.11322 54 1PY 0.00408 -0.04494 -0.01086 0.15126 0.01842 55 1PZ 0.17661 -0.14213 0.29047 -0.09847 0.10697 56 20 H 1S -0.11957 0.05970 -0.14717 0.14344 -0.08320 57 21 H 1S -0.10848 0.10312 -0.13718 -0.08122 0.03575 58 22 H 1S -0.06498 0.05400 -0.01784 -0.03349 -0.08098 16 17 18 19 20 O O O O O Eigenvalues -- -0.61935 -0.60721 -0.60335 -0.58408 -0.54984 1 1 C 1S -0.06410 0.08603 -0.06155 0.06432 -0.02995 2 1PX 0.06683 0.01260 0.00341 -0.00738 0.11361 3 1PY -0.17649 0.00890 -0.03589 0.12585 0.16599 4 1PZ 0.20132 -0.24823 0.00782 0.11510 0.14360 5 2 C 1S 0.03320 -0.04811 0.01624 -0.01989 0.02137 6 1PX 0.06193 0.09153 -0.02181 -0.15941 0.30945 7 1PY 0.05935 0.10904 0.04680 -0.28910 -0.08005 8 1PZ 0.13272 -0.06541 0.04112 0.06154 -0.24843 9 3 C 1S -0.01077 0.08558 -0.01302 0.02088 -0.01891 10 1PX 0.09972 -0.07068 0.03057 0.13860 -0.32589 11 1PY 0.06742 0.16353 -0.03794 -0.07488 -0.20840 12 1PZ 0.03705 0.23624 -0.08515 0.00191 0.15332 13 4 C 1S 0.02216 0.01021 0.05710 -0.13697 0.09729 14 1PX -0.11776 -0.08286 0.04902 0.07546 0.11685 15 1PY -0.06147 -0.04580 -0.03002 -0.13271 0.09166 16 1PZ -0.09030 -0.06476 -0.03788 0.15726 0.27232 17 5 C 1S 0.00402 -0.06154 0.01314 -0.02284 0.03511 18 1PX 0.08985 -0.06335 0.19813 0.02279 -0.00772 19 1PY 0.25336 0.01082 -0.02962 -0.07323 -0.07887 20 1PZ -0.07832 0.16058 -0.12851 -0.00664 0.00879 21 6 H 1S -0.15320 0.21299 -0.03529 -0.05065 -0.11311 22 7 H 1S 0.05546 0.07814 0.01678 -0.23875 0.15210 23 8 H 1S 0.02790 0.24001 -0.07180 -0.02424 0.04808 24 9 O 1S 0.26234 0.09379 -0.04785 -0.04646 -0.07825 25 1PX -0.04640 -0.16663 0.17633 0.08924 0.05335 26 1PY -0.18038 -0.16763 0.03432 0.01074 0.13904 27 1PZ -0.27359 0.05922 -0.09886 0.07205 0.10102 28 10 O 1S 0.13331 -0.01850 0.00360 -0.06349 0.00262 29 1PX 0.13455 -0.24929 0.35281 0.08070 0.03563 30 1PY 0.41990 0.00811 -0.05145 -0.19593 0.08813 31 1PZ -0.09599 -0.04501 -0.17488 0.02274 0.04453 32 11 C 1S 0.08198 0.00822 -0.00260 -0.02664 -0.00353 33 1PX 0.19766 -0.21382 0.31344 0.04496 0.10926 34 1PY -0.14073 -0.10486 -0.03569 0.06829 0.09896 35 1PZ 0.23474 0.01271 -0.15284 -0.17166 0.17560 36 12 H 1S 0.21685 -0.11162 0.08164 -0.05600 0.15282 37 13 H 1S 0.02919 0.14245 -0.21675 -0.10658 -0.02053 38 14 H 1S 0.05262 0.01413 0.13153 0.03098 -0.10715 39 15 H 1S 0.08891 0.07642 0.03004 -0.18996 -0.14566 40 16 C 1S -0.03209 -0.06995 -0.01044 0.02088 -0.06885 41 1PX -0.08170 0.08589 0.21903 0.02266 0.04559 42 1PY 0.07016 -0.11853 -0.19865 0.01407 -0.08501 43 1PZ -0.11264 -0.12429 0.00300 -0.15089 -0.11849 44 17 O 1S -0.03312 -0.05961 -0.03299 -0.12373 0.06510 45 1PX -0.04957 0.28418 0.36021 0.10300 -0.00041 46 1PY 0.14420 0.02825 -0.18912 0.27095 0.09089 47 1PZ -0.11234 -0.05657 0.04846 -0.33016 0.21739 48 18 O 1S 0.14116 0.22100 0.06289 0.14918 0.16729 49 1PX -0.09334 0.05399 0.18668 0.01600 0.03364 50 1PY 0.09409 -0.02808 -0.17061 0.08294 -0.01573 51 1PZ 0.14128 0.29626 0.11677 0.17558 0.33005 52 19 C 1S -0.03277 -0.02628 0.01176 -0.01002 0.02787 53 1PX -0.01148 0.29927 0.28685 0.03162 -0.06130 54 1PY 0.16970 0.06744 -0.16244 0.39874 -0.00362 55 1PZ -0.00110 0.02598 0.06572 0.05122 -0.21113 56 20 H 1S 0.07052 -0.06023 -0.16656 0.15203 0.11227 57 21 H 1S -0.04095 0.16334 0.18087 -0.07779 -0.00083 58 22 H 1S -0.10132 -0.16824 -0.02262 -0.23927 0.04717 21 22 23 24 25 O O O O O Eigenvalues -- -0.54147 -0.53302 -0.52846 -0.52090 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0.03482 -0.01650 -0.00733 -0.01231 58 22 H 1S 0.00150 -0.01010 0.07059 -0.06093 0.14280 46 47 48 49 50 V V V V V Eigenvalues -- 0.15927 0.16489 0.16944 0.17819 0.17929 1 1 C 1S -0.08037 -0.02597 0.33908 -0.26155 -0.18322 2 1PX -0.07375 -0.02299 0.02874 -0.06761 -0.04694 3 1PY 0.01842 -0.03668 0.17123 0.00765 0.10221 4 1PZ -0.18053 -0.02907 -0.04215 0.33420 0.35007 5 2 C 1S -0.10235 0.04351 -0.43268 -0.05679 -0.26440 6 1PX 0.14617 0.03545 0.16210 0.04439 0.10907 7 1PY -0.10687 -0.03424 0.10535 -0.04377 0.00040 8 1PZ -0.12793 -0.03059 -0.04482 -0.09711 -0.12633 9 3 C 1S 0.23264 0.03726 0.43435 0.13351 0.15543 10 1PX 0.03992 -0.00930 0.11126 0.01716 0.16831 11 1PY -0.07572 0.08762 -0.03777 0.05432 -0.04639 12 1PZ -0.16149 0.01057 -0.12322 0.03139 -0.17944 13 4 C 1S -0.11622 -0.11724 -0.19135 -0.23175 0.12549 14 1PX -0.09408 0.08887 -0.10652 0.09842 -0.17217 15 1PY -0.10561 -0.11969 -0.13406 -0.00369 -0.05931 16 1PZ -0.08515 0.36800 0.01609 0.17238 -0.15062 17 5 C 1S -0.11898 -0.02541 0.07076 -0.00799 0.01484 18 1PX 0.18041 0.02821 -0.05497 -0.00034 -0.01524 19 1PY 0.51918 0.05735 -0.23045 0.03029 0.00693 20 1PZ 0.25849 0.03456 -0.06239 -0.08028 -0.10014 21 6 H 1S -0.09483 -0.01389 -0.31028 0.48607 0.44835 22 7 H 1S 0.05170 -0.04253 0.18437 0.02934 0.11901 23 8 H 1S -0.01436 -0.09963 -0.24668 -0.16157 0.06692 24 9 O 1S 0.21151 0.02556 -0.08452 -0.00128 -0.01458 25 1PX 0.09357 0.01196 -0.04405 -0.00205 -0.00520 26 1PY 0.34864 0.04546 -0.13101 -0.01347 -0.03433 27 1PZ 0.14894 0.01971 -0.07867 0.02539 0.01728 28 10 O 1S -0.02636 -0.00429 0.00399 0.01403 0.01675 29 1PX 0.06306 0.00605 -0.01028 -0.01640 -0.01960 30 1PY -0.16460 -0.01722 0.06701 -0.01998 -0.01405 31 1PZ 0.15189 0.01649 -0.03471 -0.01555 -0.01929 32 11 C 1S -0.00329 -0.00053 -0.00892 -0.00185 -0.01065 33 1PX 0.08101 0.01368 -0.03481 -0.02077 -0.02459 34 1PY -0.12195 -0.01104 0.04018 -0.01980 -0.01810 35 1PZ 0.14191 0.01424 -0.04789 -0.00676 -0.01851 36 12 H 1S -0.14189 -0.01861 0.05679 0.03017 0.04641 37 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0.19204 -0.19349 57 21 H 1S -0.10996 0.01070 0.03608 -0.04758 0.06332 58 22 H 1S 0.07741 -0.18403 0.05666 0.10551 -0.06490 51 52 53 54 55 V V V V V Eigenvalues -- 0.18464 0.18981 0.19111 0.19243 0.19437 1 1 C 1S 0.01299 -0.00403 -0.00831 0.03148 -0.06909 2 1PX 0.00766 0.00089 0.00868 0.00454 0.04991 3 1PY 0.03253 0.00529 0.00123 0.01636 0.01935 4 1PZ 0.00807 0.02239 0.02816 0.03197 -0.08466 5 2 C 1S -0.07237 -0.02292 -0.01764 -0.03481 -0.25886 6 1PX -0.00142 -0.01369 -0.01475 0.01304 -0.38340 7 1PY -0.00079 -0.01274 -0.01174 0.02977 -0.41393 8 1PZ 0.00501 0.00242 0.00065 0.00563 0.12963 9 3 C 1S -0.02240 0.00738 0.01259 -0.04087 -0.14567 10 1PX 0.03759 0.00343 -0.00010 0.03880 0.02553 11 1PY -0.05689 0.00982 0.01098 -0.02254 0.13743 12 1PZ -0.08710 0.00840 0.01676 -0.06177 0.09210 13 4 C 1S 0.09683 -0.00290 -0.00677 0.07118 0.07696 14 1PX -0.08534 0.00408 0.00474 -0.03535 0.08383 15 1PY 0.00876 0.00153 0.00162 0.00603 0.06555 16 1PZ -0.15836 0.00318 0.00124 -0.01421 0.07318 17 5 C 1S 0.00558 -0.00390 -0.04730 0.03905 0.02134 18 1PX -0.00505 -0.00301 -0.05880 -0.02260 -0.01253 19 1PY 0.00361 -0.03147 -0.01650 -0.10301 0.05707 20 1PZ -0.00665 -0.05302 -0.07723 -0.05286 -0.00877 21 6 H 1S 0.00090 0.01847 0.02422 0.00661 -0.03023 22 7 H 1S 0.05895 0.03454 0.03001 -0.00049 0.70307 23 8 H 1S 0.12344 -0.01703 -0.02844 0.09591 -0.01825 24 9 O 1S -0.00117 -0.01376 -0.01450 -0.03274 0.01137 25 1PX 0.00278 -0.00208 0.01181 -0.06082 0.00730 26 1PY -0.00220 -0.02748 -0.01321 -0.06870 0.00424 27 1PZ 0.00032 0.00928 0.01491 -0.03580 0.01115 28 10 O 1S 0.00131 0.00395 0.00387 0.00309 0.00299 29 1PX -0.00069 -0.08048 -0.04011 -0.01747 0.00731 30 1PY -0.00146 0.02137 0.00282 0.02280 -0.01700 31 1PZ -0.00095 -0.00887 -0.12918 -0.02554 0.00763 32 11 C 1S -0.00220 0.03653 0.00736 -0.00651 0.00738 33 1PX -0.00034 0.61935 0.09153 0.05878 -0.02367 34 1PY -0.00176 0.03349 0.42789 0.08203 -0.02779 35 1PZ -0.00241 -0.16696 0.46508 0.04524 0.00124 36 12 H 1S 0.00383 -0.37452 -0.45355 -0.08394 0.01753 37 13 H 1S 0.00187 0.59236 -0.06223 0.04836 -0.02996 38 14 H 1S -0.00139 -0.26906 0.56928 0.07568 -0.01663 39 15 H 1S -0.24908 0.00564 0.00841 -0.08185 0.02400 40 16 C 1S -0.02752 -0.00977 -0.01086 0.07974 -0.00274 41 1PX 0.07744 0.00305 0.00892 -0.06307 -0.02462 42 1PY 0.05883 0.00891 0.01578 -0.10875 -0.02892 43 1PZ 0.07520 -0.01163 -0.01011 0.08417 -0.01861 44 17 O 1S 0.00189 -0.00034 0.00007 -0.00124 -0.00513 45 1PX 0.01993 0.00774 0.01429 -0.09033 -0.00911 46 1PY 0.12469 0.00406 0.00870 -0.05962 -0.01370 47 1PZ 0.03474 0.00833 0.01479 -0.10536 -0.00778 48 18 O 1S -0.01852 0.00452 0.00433 -0.03441 0.00641 49 1PX -0.02875 -0.00010 -0.00087 0.00677 0.00847 50 1PY -0.00750 -0.00375 -0.00634 0.04606 0.00568 51 1PZ 0.02240 -0.00987 -0.00894 0.07082 -0.01196 52 19 C 1S -0.12273 -0.00517 -0.00087 -0.03107 0.03662 53 1PX 0.01610 -0.05161 -0.09495 0.59240 0.01767 54 1PY -0.49490 0.00468 0.00070 0.00382 -0.00140 55 1PZ 0.30654 0.00892 0.01545 -0.09491 -0.02304 56 20 H 1S 0.61519 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1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PX 0.72573 42 1PY 0.00000 0.75396 43 1PZ 0.00000 0.00000 0.81891 44 17 O 1S 0.00000 0.00000 0.00000 1.84345 45 1PX 0.00000 0.00000 0.00000 0.00000 1.67778 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PY 1.54224 47 1PZ 0.00000 1.34506 48 18 O 1S 0.00000 0.00000 1.85412 49 1PX 0.00000 0.00000 0.00000 1.62398 50 1PY 0.00000 0.00000 0.00000 0.00000 1.69949 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.27768 52 19 C 1S 0.00000 1.10758 53 1PX 0.00000 0.00000 1.17524 54 1PY 0.00000 0.00000 0.00000 1.11494 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.80567 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 56 20 H 1S 0.86853 57 21 H 1S 0.00000 0.82852 58 22 H 1S 0.00000 0.00000 0.83155 Gross orbital populations: 1 1 1 C 1S 1.14326 2 1PX 0.98524 3 1PY 0.98786 4 1PZ 1.09503 5 2 C 1S 1.11170 6 1PX 1.00705 7 1PY 1.01015 8 1PZ 1.00166 9 3 C 1S 1.11807 10 1PX 0.95038 11 1PY 0.95463 12 1PZ 1.03639 13 4 C 1S 1.16187 14 1PX 1.02043 15 1PY 1.02495 16 1PZ 1.07697 17 5 C 1S 1.08802 18 1PX 0.70121 19 1PY 0.84664 20 1PZ 0.74946 21 6 H 1S 0.82286 22 7 H 1S 0.82891 23 8 H 1S 0.82088 24 9 O 1S 1.85355 25 1PX 1.57813 26 1PY 1.41639 27 1PZ 1.68986 28 10 O 1S 1.84927 29 1PX 1.70525 30 1PY 1.43578 31 1PZ 1.41764 32 11 C 1S 1.10786 33 1PX 1.14811 34 1PY 0.89464 35 1PZ 1.02986 36 12 H 1S 0.84075 37 13 H 1S 0.84529 38 14 H 1S 0.84369 39 15 H 1S 0.81420 40 16 C 1S 1.09166 41 1PX 0.72573 42 1PY 0.75396 43 1PZ 0.81891 44 17 O 1S 1.84345 45 1PX 1.67778 46 1PY 1.54224 47 1PZ 1.34506 48 18 O 1S 1.85412 49 1PX 1.62398 50 1PY 1.69949 51 1PZ 1.27768 52 19 C 1S 1.10758 53 1PX 1.17524 54 1PY 1.11494 55 1PZ 0.80567 56 20 H 1S 0.86853 57 21 H 1S 0.82852 58 22 H 1S 0.83155 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.211396 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.130563 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.059476 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.284221 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.385326 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.822860 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.828913 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.820879 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.537923 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.407953 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.180475 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840747 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 0.845290 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.843694 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.814202 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.390257 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.408535 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.455263 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 4.203429 0.000000 0.000000 0.000000 20 H 0.000000 0.868529 0.000000 0.000000 21 H 0.000000 0.000000 0.828519 0.000000 22 H 0.000000 0.000000 0.000000 0.831549 Mulliken charges: 1 1 C -0.211396 2 C -0.130563 3 C -0.059476 4 C -0.284221 5 C 0.614674 6 H 0.177140 7 H 0.171087 8 H 0.179121 9 O -0.537923 10 O -0.407953 11 C -0.180475 12 H 0.159253 13 H 0.154710 14 H 0.156306 15 H 0.185798 16 C 0.609743 17 O -0.408535 18 O -0.455263 19 C -0.203429 20 H 0.131471 21 H 0.171481 22 H 0.168451 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034257 2 C 0.040524 3 C 0.119645 4 C -0.098423 5 C 0.614674 9 O -0.537923 10 O -0.407953 11 C 0.289793 16 C 0.609743 17 O -0.408535 18 O -0.455263 19 C 0.267974 APT charges: 1 1 C -0.291894 2 C -0.244690 3 C -0.173245 4 C -0.423820 5 C 1.341051 6 H 0.199212 7 H 0.215181 8 H 0.200295 9 O -0.823220 10 O -0.734926 11 C -0.098236 12 H 0.154915 13 H 0.130168 14 H 0.156059 15 H 0.142126 16 C 1.497634 17 O -0.749952 18 O -0.800126 19 C -0.184783 20 H 0.127468 21 H 0.180156 22 H 0.180659 Sum of APT charges = 0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.092682 2 C -0.029509 3 C 0.027050 4 C -0.281694 5 C 1.341051 9 O -0.823220 10 O -0.734926 11 C 0.342905 16 C 1.497634 17 O -0.749952 18 O -0.800126 19 C 0.303499 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8860 Y= 1.8935 Z= -3.2239 Tot= 4.1876 N-N= 4.335191852636D+02 E-N=-7.820808017401D+02 KE=-3.972609749121D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.188764 -0.990920 2 O -1.180004 -0.975083 3 O -1.136242 -0.982759 4 O -1.129633 -0.952540 5 O -1.119395 -1.016725 6 O -0.981155 -0.926335 7 O -0.944467 -0.892114 8 O -0.933830 -0.897525 9 O -0.890261 -0.861905 10 O -0.803377 -0.741971 11 O -0.760329 -0.687660 12 O -0.711391 -0.653217 13 O -0.681235 -0.598195 14 O -0.649147 -0.573010 15 O -0.639469 -0.546146 16 O -0.619347 -0.508936 17 O -0.607214 -0.535897 18 O -0.603348 -0.509882 19 O -0.584077 -0.513641 20 O -0.549836 -0.472190 21 O -0.541468 -0.470117 22 O -0.533023 -0.458900 23 O -0.528459 -0.464297 24 O -0.520899 -0.487610 25 O -0.509195 -0.463008 26 O -0.485492 -0.407479 27 O -0.483317 -0.391762 28 O -0.430213 -0.304793 29 O -0.423064 -0.293927 30 O -0.412012 -0.297979 31 O -0.409403 -0.278757 32 O -0.387577 -0.372824 33 O -0.381957 -0.334946 34 V -0.059057 -0.307524 35 V -0.007226 -0.281908 36 V 0.022603 -0.221902 37 V 0.035913 -0.210538 38 V 0.041191 -0.191500 39 V 0.043075 -0.194921 40 V 0.090635 -0.204476 41 V 0.100737 -0.185858 42 V 0.120215 -0.115983 43 V 0.122486 -0.174804 44 V 0.126767 -0.171317 45 V 0.148030 -0.133663 46 V 0.159274 -0.101387 47 V 0.164893 -0.172751 48 V 0.169442 -0.241989 49 V 0.178186 -0.224349 50 V 0.179294 -0.206769 51 V 0.184642 -0.248519 52 V 0.189813 -0.253609 53 V 0.191109 -0.243496 54 V 0.192434 -0.237690 55 V 0.194374 -0.238986 56 V 0.201408 -0.251924 57 V 0.205509 -0.275633 58 V 0.207434 -0.265032 Total kinetic energy from orbitals=-3.972609749121D+01 Exact polarizability: 86.086 12.120 85.116 -9.744 14.649 88.218 Approx polarizability: 58.068 13.182 64.541 -6.620 17.790 76.620 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 --- -694.7559 -1.3210 -1.0777 -0.1675 0.0333 0.6960 Low frequencies --- 1.2780 41.2314 50.1334 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 107.7434649 47.6890009 28.5945869 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 -- -694.7559 41.2314 50.1334 Red. masses -- 3.0980 4.9222 1.4280 Frc consts -- 0.8810 0.0049 0.0021 IR Inten -- 36.9336 4.2737 1.4604 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 0.05 -0.08 -0.01 -0.04 0.05 0.00 0.00 -0.01 2 6 -0.02 -0.05 -0.11 0.00 -0.04 0.05 0.00 0.00 -0.01 3 6 -0.06 -0.11 0.02 -0.02 -0.03 0.03 0.00 0.00 -0.01 4 6 -0.14 0.09 0.13 -0.02 -0.01 0.00 0.01 -0.01 0.00 5 6 -0.03 0.02 -0.01 0.01 -0.03 0.06 -0.01 0.01 0.01 6 1 0.59 0.00 -0.04 0.01 -0.05 0.05 0.01 -0.01 -0.01 7 1 -0.27 0.16 -0.21 0.00 -0.04 0.05 -0.01 0.01 -0.02 8 1 0.18 -0.23 0.12 -0.03 -0.04 0.03 0.00 0.00 -0.01 9 8 -0.01 0.01 0.00 -0.10 -0.04 0.16 -0.03 0.00 0.02 10 8 -0.01 0.00 0.00 0.21 0.00 -0.05 0.00 0.02 0.00 11 6 0.00 0.00 0.00 0.36 0.02 -0.06 -0.05 0.05 0.06 12 1 0.00 0.01 -0.01 0.53 0.02 -0.26 0.31 -0.12 -0.29 13 1 0.00 0.00 0.00 0.47 0.06 0.16 0.08 0.42 0.47 14 1 0.00 0.01 -0.01 0.18 -0.01 -0.10 -0.58 -0.13 0.06 15 1 0.31 -0.33 -0.10 0.02 0.00 -0.01 0.00 -0.01 0.00 16 6 -0.08 0.04 0.03 -0.10 0.02 -0.03 0.03 -0.03 -0.01 17 8 0.00 -0.01 0.01 -0.15 0.07 -0.07 -0.01 0.00 -0.02 18 8 -0.02 -0.02 0.04 -0.14 0.02 -0.04 0.09 -0.09 0.01 19 6 0.00 0.00 0.00 -0.07 0.05 -0.06 -0.03 0.03 -0.04 20 1 0.00 0.00 0.00 0.01 0.06 -0.10 -0.03 0.05 -0.01 21 1 0.00 0.00 0.01 -0.06 0.01 0.01 -0.04 0.03 -0.05 22 1 0.00 0.00 0.00 -0.10 0.08 -0.10 -0.04 0.04 -0.05 4 5 6 A A A Frequencies -- 60.1675 104.1645 115.7990 Red. masses -- 2.4844 3.8722 2.8441 Frc consts -- 0.0053 0.0248 0.0225 IR Inten -- 2.4882 2.2581 1.8860 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.02 0.12 0.07 0.09 0.04 0.02 0.02 2 6 -0.01 0.00 -0.04 -0.02 0.09 0.06 -0.02 0.03 0.01 3 6 0.00 0.00 -0.03 -0.14 0.10 -0.09 -0.06 0.02 -0.04 4 6 0.00 -0.01 -0.01 -0.01 -0.01 -0.12 0.00 -0.04 -0.04 5 6 -0.02 0.00 0.03 0.01 0.05 0.08 0.05 0.02 0.00 6 1 0.01 -0.05 -0.01 0.26 0.07 0.10 0.07 0.03 0.02 7 1 -0.02 0.00 -0.07 -0.01 0.10 0.13 -0.03 0.05 0.03 8 1 0.01 0.01 -0.03 -0.30 0.16 -0.15 -0.12 0.05 -0.06 9 8 -0.07 -0.01 0.10 -0.15 0.10 0.07 0.12 0.02 -0.06 10 8 0.02 0.04 0.01 0.09 -0.08 0.04 -0.02 -0.01 0.05 11 6 0.00 0.07 0.06 -0.02 -0.16 -0.05 0.01 -0.05 -0.02 12 1 -0.35 0.26 0.39 -0.01 -0.27 -0.02 0.04 -0.08 -0.04 13 1 -0.15 -0.20 -0.33 -0.04 -0.13 -0.09 0.03 -0.08 0.00 14 1 0.48 0.18 0.14 -0.07 -0.12 -0.12 -0.01 -0.02 -0.07 15 1 -0.01 -0.01 0.00 0.07 -0.12 -0.16 0.02 -0.10 -0.05 16 6 0.05 -0.05 -0.01 0.04 -0.01 -0.07 -0.01 0.00 -0.01 17 8 -0.05 0.03 -0.05 0.05 -0.05 0.03 -0.22 0.13 0.00 18 8 0.16 -0.15 0.02 0.11 0.04 -0.07 0.11 -0.03 0.01 19 6 -0.09 0.09 -0.07 -0.08 -0.10 0.04 -0.01 -0.10 0.07 20 1 -0.07 0.13 -0.02 -0.38 -0.21 0.08 0.47 -0.05 -0.16 21 1 -0.10 0.07 -0.10 -0.06 0.12 -0.13 -0.04 -0.51 0.39 22 1 -0.12 0.12 -0.10 0.11 -0.25 0.19 -0.33 0.15 0.03 7 8 9 A A A Frequencies -- 127.4233 138.4172 178.6532 Red. masses -- 2.1608 3.0769 2.3332 Frc consts -- 0.0207 0.0347 0.0439 IR Inten -- 0.6527 2.6797 9.4352 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.01 0.04 0.04 -0.02 -0.03 0.00 -0.02 2 6 -0.02 -0.01 -0.02 0.06 -0.02 0.10 0.02 0.00 -0.03 3 6 -0.03 0.01 -0.03 0.05 -0.10 0.08 0.06 0.01 0.02 4 6 -0.02 -0.01 -0.02 0.05 -0.07 -0.01 0.00 0.05 0.03 5 6 0.04 -0.02 0.02 0.07 0.02 -0.08 -0.06 0.01 0.02 6 1 0.01 -0.04 0.01 0.01 0.12 -0.02 -0.05 -0.03 -0.02 7 1 -0.03 -0.01 -0.04 0.07 -0.01 0.19 0.02 -0.01 -0.06 8 1 -0.04 0.03 -0.05 0.02 -0.17 0.11 0.12 -0.02 0.05 9 8 0.17 -0.03 -0.06 0.02 0.02 -0.05 -0.09 0.00 0.05 10 8 -0.08 0.00 0.08 0.15 0.03 -0.12 -0.07 0.01 0.02 11 6 0.08 -0.03 0.00 -0.11 0.11 0.07 0.01 -0.02 -0.05 12 1 0.14 -0.01 -0.07 -0.22 0.12 0.19 0.04 -0.02 -0.08 13 1 0.15 -0.10 0.09 -0.23 0.25 -0.07 0.04 -0.07 -0.01 14 1 0.06 0.02 -0.06 -0.06 0.00 0.22 0.00 0.02 -0.10 15 1 0.00 -0.03 -0.02 0.05 0.00 0.00 -0.02 0.10 0.05 16 6 -0.02 0.01 0.00 -0.02 -0.02 -0.02 0.00 0.02 0.00 17 8 -0.05 0.03 0.01 -0.13 0.03 0.02 -0.08 0.10 -0.06 18 8 0.03 0.00 0.01 -0.03 0.02 -0.03 0.05 -0.07 0.02 19 6 -0.12 0.08 -0.01 -0.10 -0.09 0.05 0.18 -0.10 0.01 20 1 -0.60 -0.06 0.10 -0.42 -0.27 0.02 -0.13 -0.37 -0.12 21 1 -0.05 0.53 -0.23 -0.03 0.21 -0.02 0.30 0.27 0.08 22 1 0.26 -0.20 0.09 0.19 -0.31 0.20 0.57 -0.40 0.13 10 11 12 A A A Frequencies -- 186.7306 243.1207 290.4548 Red. masses -- 4.0676 4.7530 4.5952 Frc consts -- 0.0836 0.1655 0.2284 IR Inten -- 2.2839 3.3747 15.7613 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.03 0.01 0.00 0.05 -0.09 -0.09 -0.01 -0.06 2 6 -0.12 0.05 -0.14 0.03 0.10 -0.18 -0.04 -0.09 0.07 3 6 -0.07 0.10 -0.08 0.19 -0.06 0.01 -0.03 -0.17 0.10 4 6 -0.04 -0.01 0.07 0.19 -0.12 0.07 -0.15 0.07 -0.10 5 6 0.10 0.00 0.03 0.05 0.13 0.07 0.01 0.05 0.02 6 1 -0.15 -0.10 -0.01 -0.18 -0.07 -0.10 -0.07 0.01 -0.05 7 1 -0.20 0.08 -0.30 -0.09 0.16 -0.31 -0.03 -0.08 0.16 8 1 -0.06 0.22 -0.14 0.28 -0.10 0.05 0.07 -0.41 0.24 9 8 0.09 -0.01 0.03 0.02 0.11 0.13 0.13 -0.07 0.21 10 8 0.24 -0.08 -0.05 -0.02 0.09 0.12 0.05 0.11 0.02 11 6 -0.13 -0.12 0.01 -0.05 -0.08 -0.13 -0.11 -0.05 -0.17 12 1 -0.19 -0.28 0.13 0.01 -0.29 -0.12 -0.07 -0.30 -0.13 13 1 -0.27 0.08 -0.14 -0.04 -0.13 -0.13 -0.15 -0.01 -0.24 14 1 -0.20 -0.18 0.05 -0.16 0.03 -0.31 -0.22 0.02 -0.32 15 1 -0.06 -0.10 0.06 0.07 -0.04 0.12 -0.14 0.22 -0.07 16 6 -0.03 0.01 0.09 0.06 -0.09 0.01 -0.06 0.04 -0.07 17 8 -0.04 0.05 -0.01 -0.03 -0.03 -0.01 0.01 -0.04 0.02 18 8 -0.07 -0.05 0.09 -0.15 -0.03 -0.02 0.16 0.10 -0.06 19 6 0.12 0.11 -0.02 -0.16 -0.07 0.00 0.03 0.04 -0.01 20 1 0.04 0.08 -0.01 -0.15 -0.06 0.01 0.07 0.09 0.03 21 1 0.17 0.27 0.02 -0.19 -0.13 -0.06 0.04 0.04 0.02 22 1 0.26 0.01 -0.11 -0.23 -0.02 0.07 0.01 0.06 -0.09 13 14 15 A A A Frequencies -- 299.1182 348.8565 438.1069 Red. masses -- 4.2332 3.3632 5.2660 Frc consts -- 0.2232 0.2412 0.5955 IR Inten -- 5.7113 11.7988 4.1645 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 0.03 -0.10 0.01 0.02 0.04 0.05 0.11 2 6 0.03 -0.01 -0.02 -0.13 0.07 -0.12 -0.19 0.13 0.01 3 6 0.07 0.14 0.05 0.05 -0.13 0.13 -0.08 0.08 0.17 4 6 -0.11 0.29 0.06 -0.01 0.02 -0.01 0.16 -0.07 0.11 5 6 0.00 -0.02 0.02 0.00 0.01 0.07 -0.06 -0.11 -0.09 6 1 -0.07 -0.05 0.03 -0.17 -0.11 0.01 0.18 0.13 0.12 7 1 0.07 -0.05 -0.12 -0.36 0.20 -0.33 -0.46 0.30 -0.24 8 1 0.23 0.13 0.07 0.24 -0.39 0.29 -0.11 0.07 0.16 9 8 0.10 -0.04 0.00 -0.04 0.10 -0.10 0.05 -0.24 0.10 10 8 0.08 -0.03 -0.01 0.04 -0.11 0.05 -0.06 -0.02 -0.11 11 6 -0.01 -0.03 0.02 0.07 -0.06 0.16 -0.03 0.04 -0.06 12 1 -0.02 -0.05 0.05 0.04 0.07 0.15 -0.03 0.09 -0.08 13 1 -0.04 0.03 -0.01 0.07 -0.04 0.17 -0.02 0.04 -0.04 14 1 -0.02 -0.05 0.05 0.12 -0.10 0.24 -0.02 0.00 -0.02 15 1 -0.07 0.34 0.05 -0.07 0.20 0.03 0.20 -0.14 0.07 16 6 -0.04 0.12 -0.06 -0.01 0.00 -0.06 0.14 -0.04 0.02 17 8 0.11 0.03 -0.06 -0.01 -0.02 -0.01 0.05 0.09 -0.10 18 8 -0.02 -0.14 -0.02 0.10 0.11 -0.07 0.04 0.13 -0.02 19 6 -0.17 -0.19 0.00 0.01 -0.01 -0.03 -0.04 -0.06 -0.08 20 1 -0.16 -0.26 -0.09 0.03 0.00 -0.02 -0.10 -0.13 -0.13 21 1 -0.24 -0.36 -0.09 0.01 -0.01 -0.01 -0.08 -0.12 -0.14 22 1 -0.31 -0.11 0.28 0.00 0.00 -0.04 -0.07 -0.05 0.13 16 17 18 A A A Frequencies -- 507.3254 549.4708 590.1285 Red. masses -- 5.0666 5.3765 5.0323 Frc consts -- 0.7683 0.9564 1.0325 IR Inten -- 6.5369 16.4327 2.5977 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.05 -0.06 -0.02 -0.13 0.06 0.01 -0.10 0.21 2 6 -0.06 -0.12 0.04 0.04 -0.16 0.01 -0.01 0.00 -0.04 3 6 -0.10 -0.17 -0.03 0.02 0.11 0.00 0.01 -0.05 0.02 4 6 -0.04 -0.13 -0.09 -0.02 -0.01 0.24 0.09 -0.03 -0.10 5 6 0.02 0.03 0.05 -0.07 -0.02 0.13 -0.26 -0.09 0.23 6 1 -0.11 -0.07 -0.06 -0.02 -0.22 0.05 0.30 -0.31 0.24 7 1 -0.01 -0.12 0.19 0.14 -0.25 -0.08 -0.18 0.07 -0.28 8 1 -0.18 -0.26 0.00 0.03 0.45 -0.18 0.02 -0.18 0.08 9 8 -0.02 0.09 -0.05 -0.01 0.08 -0.12 0.03 -0.01 -0.15 10 8 0.03 0.04 0.06 0.07 0.11 0.05 0.09 0.13 0.00 11 6 0.00 -0.01 0.01 -0.03 0.06 -0.06 -0.04 0.09 -0.11 12 1 0.01 -0.07 0.03 -0.03 -0.15 0.00 -0.05 -0.16 -0.02 13 1 -0.01 -0.01 -0.01 -0.06 0.05 -0.12 -0.10 0.10 -0.19 14 1 -0.01 0.02 -0.04 -0.08 0.11 -0.17 -0.10 0.15 -0.21 15 1 -0.06 -0.33 -0.10 0.13 -0.19 0.15 0.19 -0.08 -0.15 16 6 0.09 0.11 0.14 -0.08 -0.11 0.07 0.03 0.07 -0.09 17 8 0.21 0.24 -0.14 -0.07 -0.11 -0.10 0.03 0.04 0.06 18 8 -0.03 0.01 0.15 0.15 0.21 0.04 -0.05 -0.11 -0.08 19 6 -0.04 -0.06 -0.08 -0.03 -0.10 -0.19 0.03 0.06 0.12 20 1 -0.12 -0.22 -0.22 -0.03 -0.09 -0.17 0.03 0.07 0.11 21 1 -0.12 -0.22 -0.21 -0.02 -0.08 -0.16 0.03 0.07 0.10 22 1 -0.15 -0.01 0.39 -0.03 -0.09 -0.17 0.04 0.05 0.06 19 20 21 A A A Frequencies -- 625.4259 661.5845 709.6434 Red. masses -- 6.7212 4.5881 3.2989 Frc consts -- 1.5490 1.1832 0.9788 IR Inten -- 20.0405 21.2077 12.2769 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.19 0.03 0.02 -0.04 -0.13 0.05 0.00 0.19 2 6 -0.17 -0.16 0.02 -0.08 -0.13 0.01 0.09 0.15 -0.04 3 6 -0.05 0.07 0.15 -0.06 0.07 0.03 0.04 -0.06 -0.12 4 6 0.04 0.07 0.01 -0.09 0.12 0.00 -0.14 0.04 -0.09 5 6 0.45 -0.14 -0.13 -0.08 0.04 0.04 0.11 -0.10 -0.02 6 1 -0.09 -0.04 0.00 0.51 -0.08 -0.06 0.09 0.00 0.19 7 1 -0.38 -0.05 -0.32 0.11 -0.24 0.18 0.03 0.18 -0.08 8 1 -0.09 0.23 0.05 0.09 0.00 0.09 0.20 -0.41 0.09 9 8 -0.19 0.02 -0.07 0.03 0.04 -0.01 -0.05 -0.06 -0.04 10 8 -0.04 0.14 0.13 0.04 -0.01 0.01 -0.01 0.05 0.02 11 6 -0.02 0.06 -0.05 0.01 -0.02 0.02 -0.01 0.05 -0.04 12 1 0.01 -0.20 0.00 0.00 -0.02 0.03 -0.01 -0.09 0.00 13 1 -0.04 -0.01 -0.11 0.01 -0.01 0.02 -0.03 0.03 -0.07 14 1 -0.09 0.15 -0.22 0.01 -0.02 0.02 -0.05 0.08 -0.10 15 1 0.12 0.17 -0.01 -0.36 0.36 0.16 -0.54 0.38 0.14 16 6 0.02 0.05 -0.09 0.37 -0.25 0.01 0.06 -0.09 0.10 17 8 0.02 0.03 0.04 -0.05 0.06 0.01 -0.03 -0.01 -0.02 18 8 -0.02 -0.06 -0.09 -0.10 0.04 -0.08 -0.02 0.05 0.09 19 6 0.01 0.03 0.08 0.00 0.03 0.05 -0.01 -0.03 -0.07 20 1 0.03 0.04 0.08 0.00 0.04 0.06 0.00 -0.03 -0.06 21 1 0.02 0.04 0.08 0.00 0.05 0.04 -0.01 -0.02 -0.06 22 1 0.01 0.04 0.05 0.01 0.02 0.02 -0.02 -0.02 -0.05 22 23 24 A A A Frequencies -- 821.0284 868.3264 892.6961 Red. masses -- 1.5939 1.3936 1.9333 Frc consts -- 0.6331 0.6191 0.9077 IR Inten -- 12.2772 51.3732 14.5680 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 -0.07 -0.04 0.01 -0.02 -0.10 -0.05 0.07 2 6 -0.10 0.02 -0.03 -0.06 0.08 -0.06 0.01 -0.07 0.01 3 6 0.03 0.01 0.04 -0.03 0.05 -0.01 -0.03 0.08 -0.01 4 6 0.08 -0.07 -0.03 0.03 0.01 0.03 0.07 0.01 -0.06 5 6 -0.02 -0.01 0.01 0.01 -0.04 -0.02 0.07 0.06 -0.01 6 1 0.54 -0.04 -0.01 0.08 -0.01 -0.01 0.61 -0.07 0.13 7 1 0.11 -0.09 0.22 0.47 -0.25 0.47 0.02 -0.17 -0.30 8 1 -0.08 0.16 -0.06 0.29 -0.35 0.26 0.26 -0.35 0.25 9 8 0.00 -0.01 -0.01 -0.03 -0.04 -0.03 0.02 0.08 0.05 10 8 0.01 0.01 0.01 0.02 0.04 0.04 -0.05 -0.06 -0.05 11 6 0.00 0.00 0.01 0.01 -0.01 0.03 -0.02 0.02 -0.05 12 1 0.00 -0.04 0.01 0.01 -0.17 0.07 -0.02 0.28 -0.12 13 1 0.00 -0.01 0.00 -0.01 -0.02 -0.02 0.02 0.04 0.03 14 1 -0.01 0.01 -0.02 -0.03 0.04 -0.06 0.04 -0.08 0.11 15 1 -0.37 0.60 0.23 0.20 -0.30 -0.09 0.09 -0.14 -0.09 16 6 -0.10 0.06 0.01 -0.01 0.01 -0.01 -0.01 0.03 0.03 17 8 0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.02 -0.03 0.01 18 8 0.01 -0.01 0.05 0.00 0.00 -0.01 0.00 0.00 0.04 19 6 0.00 -0.01 -0.02 0.00 0.00 0.00 -0.01 -0.02 -0.04 20 1 0.01 -0.02 -0.03 0.00 0.01 0.01 0.01 0.01 -0.01 21 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 0.01 0.00 22 1 -0.01 -0.01 0.00 0.01 0.00 -0.02 0.01 -0.02 -0.10 25 26 27 A A A Frequencies -- 920.2796 951.2990 957.5749 Red. masses -- 2.7229 1.7320 2.6300 Frc consts -- 1.3587 0.9235 1.4209 IR Inten -- 12.5604 10.4000 46.7333 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.06 0.13 -0.16 0.05 0.03 0.05 -0.03 0.01 2 6 -0.07 0.05 -0.09 0.03 0.04 -0.02 -0.09 0.04 -0.06 3 6 0.03 -0.09 -0.01 0.08 -0.10 0.02 0.08 -0.07 0.12 4 6 -0.08 -0.04 0.11 -0.06 0.02 0.02 0.00 0.12 -0.15 5 6 0.08 0.03 0.05 0.02 0.00 -0.06 0.01 -0.01 0.05 6 1 -0.07 -0.22 0.11 0.70 0.15 0.12 -0.21 -0.18 -0.02 7 1 0.44 -0.28 0.38 0.05 0.00 -0.08 0.16 -0.09 0.26 8 1 0.02 0.21 -0.17 -0.18 0.39 -0.28 -0.31 0.34 -0.17 9 8 0.02 0.07 0.04 -0.02 -0.02 -0.01 0.01 0.02 0.01 10 8 -0.05 -0.09 -0.06 0.01 0.04 0.02 -0.01 -0.03 -0.02 11 6 -0.04 0.07 -0.10 0.02 -0.03 0.04 -0.02 0.03 -0.04 12 1 -0.04 0.38 -0.18 0.01 -0.16 0.09 -0.01 0.14 -0.07 13 1 0.01 0.08 0.02 -0.02 -0.01 -0.02 0.01 0.03 0.01 14 1 0.05 -0.07 0.12 -0.02 0.01 -0.03 0.02 -0.02 0.04 15 1 -0.06 0.02 0.10 0.15 -0.24 -0.10 0.31 -0.18 -0.29 16 6 -0.04 -0.06 -0.06 0.01 -0.02 -0.01 0.11 0.07 0.06 17 8 0.05 0.05 -0.03 0.01 0.01 -0.01 -0.06 -0.05 0.05 18 8 0.02 0.00 -0.08 0.00 0.00 -0.02 -0.03 0.00 0.09 19 6 0.01 0.05 0.08 0.01 0.01 0.02 -0.03 -0.08 -0.10 20 1 -0.02 -0.03 0.00 -0.01 0.00 0.00 0.04 0.06 0.03 21 1 -0.01 -0.03 0.02 -0.01 -0.01 -0.01 0.03 0.06 0.00 22 1 -0.03 0.06 0.27 -0.01 0.01 0.06 0.05 -0.08 -0.42 28 29 30 A A A Frequencies -- 1063.3206 1063.6720 1075.5358 Red. masses -- 1.2553 1.2743 1.6351 Frc consts -- 0.8362 0.8495 1.1144 IR Inten -- 4.4328 4.1625 110.4100 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 0.04 -0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 3 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.02 0.03 0.06 4 6 0.00 -0.01 0.01 0.00 0.00 0.01 0.02 0.05 -0.10 5 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.02 -0.02 6 1 0.00 -0.01 0.00 -0.03 -0.05 0.00 -0.09 0.00 -0.02 7 1 -0.02 0.02 0.02 0.00 0.00 0.01 0.16 -0.21 -0.24 8 1 0.02 0.00 -0.01 0.00 0.00 0.00 -0.21 -0.05 0.06 9 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 8 -0.02 0.00 0.00 -0.06 0.02 0.00 -0.01 0.00 -0.01 11 6 0.04 -0.01 -0.02 0.12 -0.03 -0.04 0.02 -0.01 0.01 12 1 -0.05 -0.05 0.10 -0.14 -0.17 0.27 -0.01 -0.10 0.07 13 1 -0.09 0.22 -0.12 -0.25 0.58 -0.31 -0.04 0.06 -0.05 14 1 -0.05 -0.13 0.11 -0.13 -0.34 0.29 -0.03 -0.01 0.00 15 1 -0.03 0.01 0.03 -0.01 0.01 0.01 0.17 0.04 -0.14 16 6 0.00 0.02 -0.01 0.01 0.00 0.00 -0.05 -0.08 0.03 17 8 -0.03 0.04 -0.01 0.02 -0.01 0.01 -0.04 -0.05 -0.03 18 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.04 19 6 0.08 -0.09 0.02 -0.04 0.02 -0.02 0.08 0.09 0.02 20 1 -0.14 0.31 0.58 0.07 -0.10 -0.21 -0.17 -0.17 -0.13 21 1 -0.09 -0.02 -0.58 0.05 0.04 0.25 -0.11 -0.25 -0.29 22 1 -0.19 0.13 -0.13 0.08 -0.07 -0.03 -0.14 0.15 0.64 31 32 33 A A A Frequencies -- 1086.0212 1108.3113 1114.4468 Red. masses -- 1.7765 1.8677 1.6299 Frc consts -- 1.2345 1.3517 1.1927 IR Inten -- 3.8875 44.0060 70.3919 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 -0.10 0.02 -0.03 0.06 -0.01 0.00 -0.04 2 6 0.03 0.01 0.03 -0.03 -0.04 0.00 0.04 0.04 0.00 3 6 0.01 0.02 -0.01 0.00 -0.01 -0.01 0.01 0.01 0.00 4 6 0.01 0.03 -0.02 0.00 -0.01 -0.05 0.00 0.02 0.04 5 6 0.03 -0.06 0.06 0.01 0.01 0.00 0.03 -0.04 0.05 6 1 0.17 -0.23 -0.05 -0.05 -0.06 0.05 0.07 -0.22 -0.02 7 1 -0.38 0.49 0.46 -0.23 0.23 0.35 0.04 0.02 -0.04 8 1 0.20 0.09 -0.02 0.70 0.33 -0.10 -0.53 -0.27 0.08 9 8 -0.01 -0.03 -0.02 0.01 0.02 0.01 -0.01 -0.02 -0.02 10 8 0.02 -0.07 0.08 -0.03 0.12 -0.10 0.01 0.12 -0.01 11 6 -0.02 0.09 -0.11 0.00 -0.15 0.08 -0.04 -0.14 -0.03 12 1 -0.05 0.18 -0.06 0.01 0.12 -0.05 -0.06 0.51 -0.20 13 1 0.00 0.12 -0.01 0.02 -0.08 0.08 0.07 0.02 0.20 14 1 0.02 -0.09 0.13 0.05 -0.06 0.02 0.16 -0.28 0.29 15 1 0.10 -0.07 -0.06 0.05 0.01 -0.07 0.00 0.01 0.04 16 6 -0.01 -0.02 0.01 0.00 0.00 0.01 0.00 -0.01 0.00 17 8 -0.02 -0.03 -0.01 -0.02 -0.02 0.01 0.00 0.00 -0.01 18 8 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 19 6 0.03 0.04 0.01 0.02 0.02 -0.02 0.00 0.00 0.01 20 1 -0.06 -0.09 -0.09 -0.05 -0.06 -0.06 0.01 0.01 0.01 21 1 -0.04 -0.10 -0.09 -0.03 -0.07 -0.08 0.01 0.02 0.00 22 1 -0.04 0.05 0.24 -0.03 0.04 0.15 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1130.7613 1147.9815 1201.9279 Red. masses -- 1.4071 4.7725 1.9994 Frc consts -- 1.0600 3.7056 1.7018 IR Inten -- 21.5985 46.3202 130.7700 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.01 -0.02 0.01 0.01 0.01 -0.01 0.02 2 6 -0.04 -0.01 0.00 0.02 0.00 -0.01 -0.02 -0.02 -0.01 3 6 0.00 -0.01 0.01 -0.02 -0.03 -0.04 0.03 -0.01 0.00 4 6 -0.01 -0.03 -0.03 -0.02 -0.03 0.11 0.01 0.01 0.04 5 6 -0.04 -0.01 -0.02 0.01 0.00 0.00 0.00 -0.01 0.01 6 1 -0.07 0.63 -0.01 0.02 0.06 0.01 0.02 0.16 0.01 7 1 0.13 -0.22 -0.23 0.03 -0.01 0.01 -0.03 0.02 0.07 8 1 0.36 0.19 -0.05 -0.17 -0.10 -0.02 -0.14 -0.07 0.01 9 8 -0.01 -0.03 -0.02 0.00 0.00 0.00 0.00 0.01 0.01 10 8 0.05 0.01 0.10 0.00 -0.01 0.01 -0.01 0.00 -0.01 11 6 -0.03 -0.01 -0.09 0.00 0.01 0.00 0.00 0.00 0.01 12 1 -0.07 0.31 -0.09 0.00 -0.02 0.00 0.03 0.00 -0.02 13 1 0.06 0.09 0.13 0.00 -0.01 0.00 -0.02 -0.02 -0.05 14 1 0.11 -0.23 0.28 0.00 0.03 -0.02 -0.03 0.00 -0.01 15 1 -0.03 -0.02 -0.02 -0.09 0.03 0.14 -0.58 -0.44 0.23 16 6 0.01 0.01 0.00 0.06 0.07 -0.08 0.11 0.18 0.01 17 8 0.00 0.00 0.01 -0.04 0.06 0.34 -0.07 -0.11 -0.06 18 8 0.00 0.00 0.00 -0.02 -0.04 -0.08 0.00 0.00 -0.03 19 6 0.00 0.00 -0.01 0.10 -0.01 -0.35 0.04 0.07 0.06 20 1 -0.01 -0.01 -0.02 -0.15 -0.20 -0.33 -0.24 -0.23 -0.14 21 1 -0.01 -0.02 -0.01 -0.03 -0.24 -0.33 -0.12 -0.32 -0.11 22 1 0.01 0.00 0.00 -0.12 0.12 0.51 0.03 0.03 -0.10 37 38 39 A A A Frequencies -- 1217.9949 1236.3919 1237.7065 Red. masses -- 1.5513 1.0668 1.0926 Frc consts -- 1.3560 0.9608 0.9861 IR Inten -- 78.1878 46.7791 19.9838 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.10 0.08 0.00 0.00 -0.01 0.00 0.00 -0.01 2 6 -0.01 -0.06 -0.09 0.00 0.00 0.00 -0.01 0.00 0.00 3 6 0.03 0.00 -0.06 0.00 0.00 0.00 0.02 0.01 0.00 4 6 0.05 0.05 0.04 0.00 0.00 0.00 0.00 0.01 0.00 5 6 -0.04 0.04 -0.07 0.01 -0.01 0.02 0.01 -0.02 0.04 6 1 -0.01 0.55 0.04 0.00 0.11 -0.01 0.00 0.20 -0.01 7 1 -0.21 0.25 0.45 0.00 0.00 0.01 -0.02 0.01 0.02 8 1 -0.35 -0.26 0.01 -0.01 -0.01 0.00 -0.03 -0.02 0.01 9 8 0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.01 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 -0.02 11 6 0.00 0.00 0.00 -0.04 0.01 0.04 0.04 0.01 0.01 12 1 -0.03 -0.04 0.05 0.47 -0.22 -0.47 -0.10 0.21 0.07 13 1 0.03 0.03 0.07 -0.25 0.06 -0.37 0.00 -0.23 -0.12 14 1 0.05 -0.01 0.03 0.39 -0.03 0.24 -0.41 -0.08 -0.08 15 1 0.26 0.26 -0.04 -0.01 -0.02 0.00 -0.10 -0.13 0.03 16 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 0.01 0.00 17 8 0.00 -0.01 -0.01 0.00 -0.01 0.00 -0.01 -0.02 0.00 18 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.01 -0.01 -0.01 0.01 -0.03 -0.03 0.02 20 1 0.02 0.01 0.01 0.18 0.03 -0.06 0.48 0.08 -0.18 21 1 -0.01 -0.02 0.00 0.01 0.16 -0.10 0.03 0.44 -0.29 22 1 0.02 -0.02 0.00 -0.03 0.00 0.10 -0.06 0.01 0.26 40 41 42 A A A Frequencies -- 1241.7036 1244.2354 1256.5301 Red. masses -- 1.0714 1.0605 1.7186 Frc consts -- 0.9733 0.9673 1.5987 IR Inten -- 24.0599 40.4791 137.1539 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.03 0.05 0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.01 3 6 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.09 -0.06 -0.05 4 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.04 0.07 5 6 0.01 -0.01 0.02 0.00 0.00 0.01 -0.01 0.01 -0.05 6 1 0.00 0.11 -0.01 0.00 0.02 0.00 -0.03 -0.33 0.02 7 1 0.01 0.00 -0.01 0.01 -0.01 -0.01 0.10 -0.11 -0.11 8 1 0.00 -0.01 0.00 0.01 0.00 0.00 0.08 0.03 -0.07 9 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.03 11 6 0.03 0.02 0.03 0.02 0.02 0.03 0.00 0.01 -0.01 12 1 0.09 0.17 -0.14 0.08 0.14 -0.12 0.00 -0.02 0.01 13 1 -0.10 -0.30 -0.33 -0.09 -0.27 -0.28 0.03 -0.06 0.03 14 1 -0.34 -0.16 0.06 -0.29 -0.15 0.07 0.00 -0.05 0.07 15 1 0.14 0.13 -0.04 0.08 0.08 -0.02 0.49 0.58 -0.09 16 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.10 0.11 0.01 17 8 0.01 0.01 0.00 0.00 0.01 0.00 -0.04 -0.07 -0.03 18 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 19 6 0.05 -0.01 0.00 -0.03 0.04 -0.02 0.00 0.01 0.05 20 1 -0.41 -0.23 -0.03 0.07 0.22 0.19 0.16 -0.13 -0.23 21 1 0.10 0.08 0.24 -0.15 -0.49 -0.02 -0.07 0.08 -0.28 22 1 -0.33 0.27 -0.22 0.45 -0.33 0.04 -0.01 0.01 -0.02 43 44 45 A A A Frequencies -- 1264.8506 1335.5913 1343.2395 Red. masses -- 1.9943 1.2434 1.2814 Frc consts -- 1.8798 1.3068 1.3622 IR Inten -- 251.2007 89.3227 93.1216 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.08 0.00 0.00 -0.02 0.01 -0.02 -0.01 2 6 0.00 0.02 0.01 0.00 0.01 0.01 0.00 0.01 0.00 3 6 -0.01 -0.01 -0.03 0.00 0.00 0.00 0.02 0.02 0.01 4 6 -0.02 -0.01 0.03 -0.01 0.00 0.00 -0.02 -0.01 -0.02 5 6 0.08 -0.10 0.21 0.03 -0.03 0.06 0.00 0.00 0.01 6 1 0.03 0.60 -0.05 0.01 0.11 -0.01 0.01 0.04 -0.01 7 1 0.06 -0.07 -0.10 0.01 -0.01 -0.02 -0.02 0.03 0.01 8 1 0.02 -0.04 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.02 9 8 0.00 0.01 0.00 0.01 0.02 0.01 0.00 0.00 0.00 10 8 -0.05 -0.02 -0.09 -0.03 0.03 -0.06 0.00 0.00 -0.01 11 6 0.00 -0.03 0.01 -0.02 0.06 -0.05 0.00 0.01 0.00 12 1 -0.07 0.06 0.05 -0.05 -0.53 0.20 0.00 -0.06 0.02 13 1 -0.05 0.33 0.07 0.27 -0.43 0.24 0.03 -0.05 0.02 14 1 0.09 0.30 -0.35 0.06 -0.33 0.46 0.01 -0.04 0.05 15 1 0.29 0.25 -0.08 0.02 0.01 -0.01 0.01 -0.04 -0.02 16 6 0.03 0.02 0.00 0.01 0.01 0.00 -0.05 -0.06 -0.01 17 8 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.03 0.06 0.05 18 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.02 0.01 0.00 0.00 -0.01 0.00 0.02 0.07 20 1 -0.06 -0.01 0.03 -0.01 0.04 0.05 0.07 -0.34 -0.42 21 1 -0.04 -0.15 0.01 0.02 0.00 0.06 -0.19 -0.14 -0.52 22 1 0.07 -0.04 -0.03 -0.01 0.00 0.07 0.12 -0.02 -0.57 46 47 48 A A A Frequencies -- 1417.4727 1462.8598 1522.5411 Red. masses -- 6.8372 7.6933 6.4216 Frc consts -- 8.0939 9.6999 8.7707 IR Inten -- 41.9184 47.7402 40.7152 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.35 0.11 0.00 0.37 0.13 -0.03 -0.20 -0.04 2 6 0.07 -0.23 -0.20 0.04 -0.30 -0.23 0.37 0.12 -0.25 3 6 -0.25 -0.18 -0.01 0.18 0.27 0.15 -0.33 0.03 0.33 4 6 0.31 0.25 -0.01 -0.26 -0.30 -0.09 -0.05 -0.10 -0.05 5 6 0.07 -0.06 0.08 0.04 -0.04 0.03 -0.01 -0.01 -0.02 6 1 -0.20 -0.05 0.09 -0.09 -0.09 0.10 0.04 0.31 -0.07 7 1 0.12 -0.19 0.12 -0.10 0.03 0.33 0.25 0.33 0.14 8 1 -0.08 0.19 -0.19 -0.24 -0.14 0.26 0.05 0.36 0.22 9 8 -0.01 -0.04 -0.01 -0.01 -0.04 -0.01 0.01 0.04 0.01 10 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 13 1 0.01 -0.03 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 14 1 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 15 1 -0.42 -0.03 0.25 0.18 0.15 -0.20 -0.19 0.06 0.03 16 6 -0.09 -0.12 0.00 0.05 0.05 -0.02 0.03 0.04 0.00 17 8 0.01 0.02 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 18 8 0.00 0.01 0.02 -0.01 0.00 0.01 0.00 0.00 0.00 19 6 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 -0.07 -0.07 0.00 0.02 0.02 -0.01 0.01 0.01 21 1 -0.04 -0.05 -0.09 0.00 0.00 0.02 0.00 0.00 0.01 22 1 0.03 -0.01 -0.12 0.00 0.00 0.02 0.00 0.00 0.01 49 50 51 A A A Frequencies -- 1778.0287 1787.0692 2648.9746 Red. masses -- 12.5787 12.2784 1.0894 Frc consts -- 23.4295 23.1034 4.5038 IR Inten -- 442.5159 395.9165 99.2825 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 0.03 0.00 0.01 0.00 0.00 0.00 0.00 2 6 0.02 -0.01 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 3 6 -0.02 -0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 4 6 0.00 -0.01 0.01 0.01 0.02 -0.07 0.00 0.00 0.00 5 6 0.19 0.74 0.27 0.02 0.03 0.03 0.00 0.00 0.00 6 1 0.06 0.09 -0.02 0.00 0.01 0.00 0.00 0.00 -0.01 7 1 0.00 0.01 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.02 -0.02 -0.02 0.00 0.00 0.00 0.00 9 8 -0.14 -0.46 -0.21 -0.01 -0.02 -0.01 0.00 0.00 0.00 10 8 -0.02 -0.03 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 11 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.12 0.06 -0.01 0.00 0.00 -0.01 0.00 0.00 13 1 0.04 -0.02 0.05 0.01 0.01 0.00 0.01 0.00 -0.01 14 1 0.06 -0.03 0.05 0.01 0.00 0.00 0.00 -0.01 -0.01 15 1 -0.03 0.01 -0.01 0.21 0.17 -0.03 0.01 0.00 0.02 16 6 0.03 0.03 -0.04 -0.11 0.06 0.78 0.00 0.00 0.00 17 8 -0.01 -0.01 -0.01 0.01 0.02 0.02 0.00 0.00 0.00 18 8 0.00 0.00 0.02 0.05 -0.08 -0.53 0.00 0.00 0.00 19 6 -0.01 0.00 0.01 -0.01 -0.02 -0.02 0.09 -0.01 -0.01 20 1 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.03 0.16 -0.13 21 1 0.05 -0.02 -0.05 -0.02 -0.02 -0.02 -0.84 0.24 0.23 22 1 -0.01 0.01 0.00 0.01 -0.01 -0.05 -0.18 -0.31 -0.03 52 53 54 A A A Frequencies -- 2669.9152 2680.9530 2686.1004 Red. masses -- 1.0916 1.0907 1.0918 Frc consts -- 4.5845 4.6190 4.6411 IR Inten -- 59.6875 58.6215 68.7815 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 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 0.06 -0.03 -0.06 0.00 0.00 0.00 -0.06 -0.05 -0.04 12 1 0.03 -0.01 -0.03 0.01 0.00 0.01 0.55 0.15 0.49 13 1 -0.57 -0.18 0.32 0.01 0.00 0.00 0.39 0.09 -0.27 14 1 -0.18 0.56 0.43 0.00 0.00 0.00 -0.16 0.33 0.26 15 1 0.00 0.00 0.00 -0.01 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 0.00 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 0.08 -0.03 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.28 -0.54 0.47 0.00 0.01 -0.01 21 1 -0.01 0.00 0.00 0.07 0.02 -0.03 0.00 0.00 0.00 22 1 -0.01 -0.01 0.00 -0.39 -0.49 -0.06 0.00 0.01 0.00 55 56 57 A A A Frequencies -- 2710.4860 2717.4493 2750.7788 Red. masses -- 1.0702 1.0699 1.0252 Frc consts -- 4.6326 4.6549 4.5706 IR Inten -- 122.6822 148.8757 31.3685 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.05 0.00 0.00 -0.05 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.02 -0.01 0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 1 -0.08 0.01 0.73 -0.07 0.01 0.67 0.00 0.00 -0.01 7 1 0.01 0.01 0.00 0.04 0.05 -0.01 0.00 0.00 0.00 8 1 -0.02 0.06 0.11 0.01 -0.04 -0.07 0.01 -0.02 -0.04 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 0.01 0.01 0.00 0.01 13 1 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 14 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 15 1 -0.26 0.07 -0.61 0.28 -0.07 0.67 0.01 0.00 0.02 16 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.03 20 1 -0.01 0.02 -0.02 0.01 -0.01 0.01 -0.20 0.44 -0.35 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.39 -0.10 -0.09 22 1 -0.01 -0.02 0.00 0.00 0.01 0.00 -0.40 -0.55 -0.04 58 59 60 A A A Frequencies -- 2753.6335 2756.4997 2771.5396 Red. masses -- 1.0231 1.0776 1.0829 Frc consts -- 4.5707 4.8242 4.9011 IR Inten -- 25.0399 107.9608 164.6205 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 0.01 2 6 0.00 0.00 0.00 0.01 0.01 -0.01 -0.05 -0.06 0.02 3 6 0.00 0.00 0.01 0.01 -0.03 -0.07 0.00 -0.01 -0.02 4 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.07 7 1 -0.01 -0.01 0.00 -0.19 -0.22 0.06 0.61 0.70 -0.19 8 1 0.01 -0.05 -0.09 -0.12 0.44 0.82 -0.04 0.13 0.25 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.01 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.48 0.14 0.41 0.05 0.02 0.05 0.02 0.01 0.02 13 1 -0.47 -0.12 0.26 -0.05 -0.01 0.03 -0.02 0.00 0.01 14 1 0.13 -0.38 -0.32 0.01 -0.04 -0.03 0.01 -0.02 -0.01 15 1 -0.01 0.00 -0.03 0.06 -0.01 0.13 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 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 0.01 -0.01 0.02 -0.01 0.00 0.01 -0.01 21 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.01 0.01 0.00 -0.02 -0.02 0.00 -0.01 -0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 170.05791 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1594.424682194.914622530.59424 X 0.99791 0.01411 0.06312 Y -0.01118 0.99885 -0.04663 Z -0.06371 0.04583 0.99692 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05432 0.03946 0.03423 Rotational constants (GHZ): 1.13191 0.82224 0.71317 1 imaginary frequencies ignored. Zero-point vibrational energy 407697.4 (Joules/Mol) 97.44202 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 59.32 72.13 86.57 149.87 166.61 (Kelvin) 183.33 199.15 257.04 268.66 349.80 417.90 430.36 501.93 630.34 729.93 790.56 849.06 899.85 951.87 1021.02 1181.28 1249.33 1284.39 1324.08 1368.71 1377.73 1529.88 1530.38 1547.45 1562.54 1594.61 1603.44 1626.91 1651.69 1729.30 1752.42 1778.89 1780.78 1786.53 1790.18 1807.86 1819.84 1921.62 1932.62 2039.42 2104.73 2190.59 2558.18 2571.19 3811.28 3841.41 3857.29 3864.69 3899.78 3909.80 3957.75 3961.86 3965.98 3987.62 Zero-point correction= 0.155284 (Hartree/Particle) Thermal correction to Energy= 0.168202 Thermal correction to Enthalpy= 0.169146 Thermal correction to Gibbs Free Energy= 0.114791 Sum of electronic and zero-point Energies= 0.012419 Sum of electronic and thermal Energies= 0.025337 Sum of electronic and thermal Enthalpies= 0.026281 Sum of electronic and thermal Free Energies= -0.028073 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 105.548 44.859 114.399 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.301 Rotational 0.889 2.981 30.561 Vibrational 103.771 38.898 42.537 Vibration 1 0.594 1.981 5.199 Vibration 2 0.595 1.978 4.812 Vibration 3 0.597 1.973 4.452 Vibration 4 0.605 1.946 3.375 Vibration 5 0.608 1.936 3.169 Vibration 6 0.611 1.926 2.985 Vibration 7 0.614 1.915 2.826 Vibration 8 0.629 1.869 2.342 Vibration 9 0.632 1.858 2.260 Vibration 10 0.659 1.774 1.780 Vibration 11 0.686 1.691 1.471 Vibration 12 0.692 1.675 1.422 Vibration 13 0.726 1.578 1.171 Vibration 14 0.798 1.387 0.833 Vibration 15 0.863 1.234 0.640 Vibration 16 0.905 1.141 0.545 Vibration 17 0.947 1.053 0.467 Q Log10(Q) Ln(Q) Total Bot 0.158376D-52 -52.800311 -121.577209 Total V=0 0.421793D+19 18.625099 42.885876 Vib (Bot) 0.170557D-66 -66.768130 -153.739301 Vib (Bot) 1 0.501762D+01 0.700498 1.612956 Vib (Bot) 2 0.412341D+01 0.615256 1.416680 Vib (Bot) 3 0.343207D+01 0.535556 1.233162 Vib (Bot) 4 0.196861D+01 0.294159 0.677327 Vib (Bot) 5 0.176645D+01 0.247101 0.568971 Vib (Bot) 6 0.160093D+01 0.204372 0.470585 Vib (Bot) 7 0.146963D+01 0.167208 0.385011 Vib (Bot) 8 0.112477D+01 0.051064 0.117579 Vib (Bot) 9 0.107308D+01 0.030631 0.070531 Vib (Bot) 10 0.805363D+00 -0.094008 -0.216462 Vib (Bot) 11 0.658229D+00 -0.181623 -0.418202 Vib (Bot) 12 0.636107D+00 -0.196470 -0.452389 Vib (Bot) 13 0.529262D+00 -0.276330 -0.636273 Vib (Bot) 14 0.395181D+00 -0.403204 -0.928413 Vib (Bot) 15 0.321848D+00 -0.492349 -1.133676 Vib (Bot) 16 0.285752D+00 -0.544011 -1.252632 Vib (Bot) 17 0.255595D+00 -0.592448 -1.364162 Vib (V=0) 0.454235D+05 4.657280 10.723785 Vib (V=0) 1 0.554247D+01 0.743703 1.712441 Vib (V=0) 2 0.465361D+01 0.667790 1.537644 Vib (V=0) 3 0.396830D+01 0.598604 1.378337 Vib (V=0) 4 0.253111D+01 0.403312 0.928659 Vib (V=0) 5 0.233585D+01 0.368445 0.848376 Vib (V=0) 6 0.217719D+01 0.337897 0.778036 Vib (V=0) 7 0.205236D+01 0.312253 0.718989 Vib (V=0) 8 0.173090D+01 0.238271 0.548640 Vib (V=0) 9 0.168385D+01 0.226303 0.521081 Vib (V=0) 10 0.144795D+01 0.160754 0.370149 Vib (V=0) 11 0.132660D+01 0.122740 0.282619 Vib (V=0) 12 0.130909D+01 0.116971 0.269335 Vib (V=0) 13 0.122809D+01 0.089231 0.205462 Vib (V=0) 14 0.113731D+01 0.055880 0.128668 Vib (V=0) 15 0.109463D+01 0.039268 0.090417 Vib (V=0) 16 0.107589D+01 0.031770 0.073152 Vib (V=0) 17 0.106154D+01 0.025937 0.059722 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.871667D+08 7.940350 18.283333 Rotational 0.106529D+07 6.027468 13.878759 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009547 0.000000562 0.000000222 2 6 0.000003194 0.000001575 -0.000007649 3 6 -0.000002094 0.000009118 0.000002719 4 6 -0.000013740 -0.000010721 0.000002136 5 6 0.000008808 -0.000000427 -0.000002828 6 1 -0.000002094 -0.000000759 0.000000525 7 1 0.000000671 0.000000363 0.000001987 8 1 -0.000000890 -0.000001064 -0.000000984 9 8 -0.000001488 0.000000645 0.000001245 10 8 -0.000006029 -0.000000887 0.000002743 11 6 0.000002931 0.000000456 -0.000001311 12 1 0.000000014 0.000000113 -0.000000140 13 1 0.000000133 0.000000044 0.000000142 14 1 -0.000000135 -0.000000088 -0.000000142 15 1 -0.000001966 -0.000000543 0.000000370 16 6 0.000007656 0.000005300 0.000002045 17 8 -0.000002842 -0.000004284 -0.000002247 18 8 -0.000002489 -0.000001981 0.000000217 19 6 0.000000511 0.000002469 0.000001592 20 1 0.000000441 0.000000013 -0.000000070 21 1 0.000000088 0.000000321 -0.000000414 22 1 -0.000000227 -0.000000226 -0.000000157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013740 RMS 0.000003631 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026292 RMS 0.000005621 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.28908 0.00044 0.00221 0.00433 0.00700 Eigenvalues --- 0.01107 0.01456 0.01758 0.01960 0.02765 Eigenvalues --- 0.03800 0.05172 0.05333 0.05861 0.05991 Eigenvalues --- 0.06009 0.06035 0.06091 0.06690 0.08882 Eigenvalues --- 0.09092 0.10094 0.10166 0.11307 0.11371 Eigenvalues --- 0.13147 0.13632 0.14166 0.14305 0.14426 Eigenvalues --- 0.14759 0.14925 0.15013 0.17620 0.18892 Eigenvalues --- 0.20317 0.21543 0.22146 0.25353 0.25830 Eigenvalues --- 0.26116 0.26220 0.26693 0.26914 0.27064 Eigenvalues --- 0.27393 0.27694 0.28759 0.34176 0.36401 Eigenvalues --- 0.36972 0.38889 0.40185 0.50705 0.51392 Eigenvalues --- 0.56940 0.63192 0.88662 0.91936 0.92766 Eigenvectors required to have negative eigenvalues: A4 A7 D1 R4 R6 1 -0.38506 -0.37580 -0.29768 -0.26598 0.25134 D2 R1 D13 D15 A8 1 -0.24921 0.23661 -0.22251 -0.21221 0.19897 Angle between quadratic step and forces= 78.88 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00029965 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69243 0.00000 0.00000 -0.00001 -0.00001 2.69242 R2 2.79688 0.00000 0.00000 0.00001 0.00001 2.79689 R3 2.07176 0.00000 0.00000 0.00001 0.00001 2.07176 R4 2.61894 -0.00002 0.00000 0.00000 0.00000 2.61894 R5 2.03290 0.00000 0.00000 0.00000 0.00000 2.03291 R6 2.69396 0.00000 0.00000 0.00000 0.00000 2.69396 R7 2.03972 0.00000 0.00000 0.00000 0.00000 2.03972 R8 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R9 2.81442 0.00000 0.00000 0.00000 0.00000 2.81442 R10 2.29531 0.00000 0.00000 0.00000 0.00000 2.29531 R11 2.59199 0.00000 0.00000 0.00000 0.00000 2.59199 R12 2.75208 0.00000 0.00000 0.00000 0.00000 2.75208 R13 2.06959 0.00000 0.00000 0.00000 0.00000 2.06959 R14 2.06998 0.00000 0.00000 0.00000 0.00000 2.06998 R15 2.06986 0.00000 0.00000 0.00000 0.00000 2.06986 R16 2.60620 0.00000 0.00000 0.00000 0.00000 2.60620 R17 2.28698 0.00000 0.00000 0.00000 0.00000 2.28698 R18 2.73190 0.00000 0.00000 0.00000 0.00000 2.73191 R19 2.06203 0.00000 0.00000 0.00000 0.00000 2.06203 R20 2.07778 0.00000 0.00000 0.00000 0.00000 2.07778 R21 2.07770 0.00000 0.00000 0.00000 0.00000 2.07771 A1 2.18332 0.00000 0.00000 0.00004 0.00004 2.18336 A2 2.08658 0.00000 0.00000 0.00000 0.00000 2.08658 A3 1.95635 0.00000 0.00000 -0.00002 -0.00002 1.95633 A4 1.80914 -0.00002 0.00000 0.00001 0.00001 1.80915 A5 2.19992 0.00001 0.00000 -0.00002 -0.00002 2.19990 A6 2.26802 0.00001 0.00000 0.00000 0.00000 2.26802 A7 1.80627 -0.00003 0.00000 -0.00002 -0.00002 1.80625 A8 2.27411 0.00001 0.00000 0.00000 0.00000 2.27411 A9 2.19697 0.00001 0.00000 0.00001 0.00001 2.19698 A10 2.12205 0.00000 0.00000 -0.00002 -0.00002 2.12204 A11 2.06138 0.00000 0.00000 0.00000 0.00000 2.06139 A12 2.01708 0.00000 0.00000 0.00002 0.00002 2.01710 A13 2.20701 0.00000 0.00000 -0.00001 -0.00001 2.20700 A14 1.94131 0.00000 0.00000 0.00000 0.00000 1.94131 A15 2.13341 0.00000 0.00000 0.00001 0.00001 2.13343 A16 2.03472 0.00000 0.00000 -0.00001 -0.00001 2.03471 A17 1.78936 0.00000 0.00000 -0.00001 -0.00001 1.78935 A18 1.88683 0.00000 0.00000 0.00002 0.00002 1.88685 A19 1.93224 0.00000 0.00000 -0.00001 -0.00001 1.93222 A20 1.95274 0.00000 0.00000 0.00000 0.00000 1.95274 A21 1.95748 0.00000 0.00000 0.00000 0.00000 1.95748 A22 1.93876 0.00000 0.00000 0.00000 0.00000 1.93876 A23 2.09632 0.00000 0.00000 0.00001 0.00001 2.09633 A24 2.19044 0.00000 0.00000 0.00000 0.00000 2.19044 A25 1.99611 0.00000 0.00000 0.00000 0.00000 1.99610 A26 2.11549 0.00000 0.00000 -0.00001 -0.00001 2.11548 A27 1.93029 0.00000 0.00000 -0.00002 -0.00002 1.93028 A28 1.92423 0.00000 0.00000 0.00000 0.00000 1.92424 A29 1.77753 0.00000 0.00000 0.00000 0.00000 1.77753 A30 1.96792 0.00000 0.00000 0.00002 0.00002 1.96794 A31 1.93337 0.00000 0.00000 0.00000 0.00000 1.93337 A32 1.92150 0.00000 0.00000 -0.00001 -0.00001 1.92149 D1 -1.15844 0.00000 0.00000 0.00014 0.00014 -1.15830 D2 2.09223 0.00001 0.00000 0.00020 0.00020 2.09243 D3 2.36820 0.00000 0.00000 0.00009 0.00009 2.36829 D4 -0.66432 0.00000 0.00000 0.00016 0.00016 -0.66416 D5 2.86937 0.00000 0.00000 -0.00016 -0.00016 2.86920 D6 -0.32951 0.00000 0.00000 -0.00020 -0.00020 -0.32971 D7 -0.63260 0.00000 0.00000 -0.00012 -0.00012 -0.63272 D8 2.45171 0.00000 0.00000 -0.00016 -0.00016 2.45155 D9 -0.35054 0.00001 0.00000 0.00004 0.00004 -0.35049 D10 2.67815 0.00000 0.00000 -0.00004 -0.00004 2.67812 D11 2.67599 0.00001 0.00000 -0.00003 -0.00003 2.67597 D12 -0.57851 0.00000 0.00000 -0.00010 -0.00010 -0.57861 D13 -1.05396 0.00000 0.00000 -0.00001 -0.00001 -1.05397 D14 2.53211 0.00000 0.00000 -0.00003 -0.00003 2.53209 D15 2.19388 0.00000 0.00000 0.00006 0.00006 2.19394 D16 -0.50323 0.00000 0.00000 0.00004 0.00004 -0.50318 D17 -2.98701 0.00000 0.00000 -0.00007 -0.00007 -2.98708 D18 0.18286 0.00000 0.00000 -0.00023 -0.00023 0.18263 D19 0.57273 0.00000 0.00000 -0.00008 -0.00008 0.57265 D20 -2.54059 0.00000 0.00000 -0.00024 -0.00024 -2.54083 D21 3.09477 0.00000 0.00000 -0.00028 -0.00028 3.09448 D22 -0.10130 0.00000 0.00000 -0.00032 -0.00032 -0.10162 D23 2.82969 0.00000 0.00000 0.00038 0.00038 2.83007 D24 -1.38850 0.00000 0.00000 0.00038 0.00038 -1.38812 D25 0.73880 0.00000 0.00000 0.00039 0.00039 0.73919 D26 0.08395 -0.00001 0.00000 -0.00031 -0.00031 0.08364 D27 -3.08291 0.00000 0.00000 -0.00017 -0.00017 -3.08308 D28 -1.10375 0.00000 0.00000 -0.00013 -0.00013 -1.10388 D29 1.08462 0.00000 0.00000 -0.00011 -0.00011 1.08451 D30 3.12391 0.00000 0.00000 -0.00012 -0.00012 3.12378 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001030 0.001800 YES RMS Displacement 0.000300 0.001200 YES Predicted change in Energy=-5.278949D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4248 -DE/DX = 0.0 ! ! R2 R(1,5) 1.48 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0963 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3859 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0758 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4256 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0794 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0917 -DE/DX = 0.0 ! ! R9 R(4,16) 1.4893 -DE/DX = 0.0 ! ! R10 R(5,9) 1.2146 -DE/DX = 0.0 ! ! R11 R(5,10) 1.3716 -DE/DX = 0.0 ! ! R12 R(10,11) 1.4563 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0952 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0954 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0953 -DE/DX = 0.0 ! ! R16 R(16,17) 1.3791 -DE/DX = 0.0 ! ! R17 R(16,18) 1.2102 -DE/DX = 0.0 ! ! R18 R(17,19) 1.4457 -DE/DX = 0.0 ! ! R19 R(19,20) 1.0912 -DE/DX = 0.0 ! ! R20 R(19,21) 1.0995 -DE/DX = 0.0 ! ! R21 R(19,22) 1.0995 -DE/DX = 0.0 ! ! A1 A(2,1,5) 125.0952 -DE/DX = 0.0 ! ! A2 A(2,1,6) 119.5523 -DE/DX = 0.0 ! ! A3 A(5,1,6) 112.0906 -DE/DX = 0.0 ! ! A4 A(1,2,3) 103.6559 -DE/DX = 0.0 ! ! A5 A(1,2,7) 126.0462 -DE/DX = 0.0 ! ! A6 A(3,2,7) 129.948 -DE/DX = 0.0 ! ! A7 A(2,3,4) 103.4917 -DE/DX = 0.0 ! ! A8 A(2,3,8) 130.2969 -DE/DX = 0.0 ! ! A9 A(4,3,8) 125.8768 -DE/DX = 0.0 ! ! A10 A(3,4,15) 121.5846 -DE/DX = 0.0 ! ! A11 A(3,4,16) 118.1086 -DE/DX = 0.0 ! ! A12 A(15,4,16) 115.5704 -DE/DX = 0.0 ! ! A13 A(1,5,9) 126.4524 -DE/DX = 0.0 ! ! A14 A(1,5,10) 111.2287 -DE/DX = 0.0 ! ! A15 A(9,5,10) 122.2356 -DE/DX = 0.0 ! ! A16 A(5,10,11) 116.581 -DE/DX = 0.0 ! ! A17 A(10,11,12) 102.5225 -DE/DX = 0.0 ! ! A18 A(10,11,13) 108.1074 -DE/DX = 0.0 ! ! A19 A(10,11,14) 110.709 -DE/DX = 0.0 ! ! A20 A(12,11,13) 111.8836 -DE/DX = 0.0 ! ! A21 A(12,11,14) 112.1555 -DE/DX = 0.0 ! ! A22 A(13,11,14) 111.0827 -DE/DX = 0.0 ! ! A23 A(4,16,17) 120.1106 -DE/DX = 0.0 ! ! A24 A(4,16,18) 125.5032 -DE/DX = 0.0 ! ! A25 A(17,16,18) 114.3685 -DE/DX = 0.0 ! ! A26 A(16,17,19) 121.2087 -DE/DX = 0.0 ! ! A27 A(17,19,20) 110.5976 -DE/DX = 0.0 ! ! A28 A(17,19,21) 110.2504 -DE/DX = 0.0 ! ! A29 A(17,19,22) 101.8451 -DE/DX = 0.0 ! ! A30 A(20,19,21) 112.7536 -DE/DX = 0.0 ! ! A31 A(20,19,22) 110.7741 -DE/DX = 0.0 ! ! A32 A(21,19,22) 110.0941 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -66.3737 -DE/DX = 0.0 ! ! D2 D(5,1,2,7) 119.8759 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 135.6878 -DE/DX = 0.0 ! ! D4 D(6,1,2,7) -38.0626 -DE/DX = 0.0 ! ! D5 D(2,1,5,9) 164.4026 -DE/DX = 0.0 ! ! D6 D(2,1,5,10) -18.8794 -DE/DX = 0.0 ! ! D7 D(6,1,5,9) -36.2453 -DE/DX = 0.0 ! ! D8 D(6,1,5,10) 140.4726 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -20.0842 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) 153.4469 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) 153.323 -DE/DX = 0.0 ! ! D12 D(7,2,3,8) -33.1459 -DE/DX = 0.0 ! ! D13 D(2,3,4,15) -60.3874 -DE/DX = 0.0 ! ! D14 D(2,3,4,16) 145.0795 -DE/DX = 0.0 ! ! D15 D(8,3,4,15) 125.7002 -DE/DX = 0.0 ! ! D16 D(8,3,4,16) -28.8329 -DE/DX = 0.0 ! ! D17 D(3,4,16,17) -171.143 -DE/DX = 0.0 ! ! D18 D(3,4,16,18) 10.4769 -DE/DX = 0.0 ! ! D19 D(15,4,16,17) 32.815 -DE/DX = 0.0 ! ! D20 D(15,4,16,18) -145.5651 -DE/DX = 0.0 ! ! D21 D(1,5,10,11) 177.317 -DE/DX = 0.0 ! ! D22 D(9,5,10,11) -5.8038 -DE/DX = 0.0 ! ! D23 D(5,10,11,12) 162.1292 -DE/DX = 0.0 ! ! D24 D(5,10,11,13) -79.5553 -DE/DX = 0.0 ! ! D25 D(5,10,11,14) 42.3299 -DE/DX = 0.0 ! ! D26 D(4,16,17,19) 4.8102 -DE/DX = 0.0 ! ! D27 D(18,16,17,19) -176.6375 -DE/DX = 0.0 ! ! D28 D(16,17,19,20) -63.2401 -DE/DX = 0.0 ! ! D29 D(16,17,19,21) 62.1441 -DE/DX = 0.0 ! ! D30 D(16,17,19,22) 178.9867 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-267|Freq|RPM6|ZDO|C8H10O4|JHT114|06-Feb-201 8|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,-2.2318307829,1.3197092506,0.0240220965|C,-2. 3001669993,2.5728646477,-0.6504496867|C,-1.1612761126,2.5819789641,-1. 4400804043|C,-0.3197764693,1.6117763042,-0.8213152171|C,-2.3435482376, -0.0045131228,-0.6275041539|H,-2.4495091727,1.2707740099,1.0974060202| H,-3.0232857941,3.3491209658,-0.4721269041|H,-0.959594384,3.0942608054 ,-2.3684851604|O,-2.0326581641,-1.0748491508,-0.1447611949|O,-2.926054 9032,0.0984012445,-1.8650193168|C,-3.0385755694,-1.1315954482,-2.63661 97309|H,-3.7949266339,-0.8737553093,-3.3855310811|H,-2.0646119169,-1.3 369236654,-3.0939035389|H,-3.3566320602,-1.9621628485,-1.9972994425|H, 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7,-0.00000036,-0.00000199,0.00000089,0.00000106,0.00000098,0.00000149, -0.00000064,-0.00000124,0.00000603,0.00000089,-0.00000274,-0.00000293, -0.00000046,0.00000131,-0.00000001,-0.00000011,0.00000014,-0.00000013, -0.00000004,-0.00000014,0.00000014,0.00000009,0.00000014,0.00000197,0. 00000054,-0.00000037,-0.00000766,-0.00000530,-0.00000205,0.00000284,0. 00000428,0.00000225,0.00000249,0.00000198,-0.00000022,-0.00000051,-0.0 0000247,-0.00000159,-0.00000044,-0.00000001,0.00000007,-0.00000009,-0. 00000032,0.00000041,0.00000023,0.00000023,0.00000016|||@ THE IRISH PIG 'TWAS AN EVENING IN NOVEMBER, AS I VERY WELL REMEMBER I WAS STROLLING DOWN THE STREET IN DRUNKEN PRIDE, BUT MY KNEES WERE ALL A'FLUTTER SO I LANDED IN THE GUTTER, AND A PIG CAME UP AND LAY DOWN BY MY SIDE. YES, I LAY THERE IN THE GUTTER THINKING THOUGHTS I COULD NOT UTTER WHEN A COLLEEN PASSING BY DID SOFTLY SAY, 'YE CAN TELL A MAN THAT BOOZES BY THE COMPANY THAT HE CHOOSES.' - AT THAT, THE PIG GOT UP AND WALKED AWAY! -- THE ECONOMIST, AUGUST 23, 1986 Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 18:53:09 2018.