Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10404. 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 20-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_Cyclob utene_min_PM6_NEW.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.04284 -1.28521 -0.02471 C 0.42086 0.42814 1.2072 C 0.89509 -0.57273 3.10809 O 1.60764 -1.81256 3.10809 C 1.97826 -3.04694 0.94981 O 2.69081 -4.28677 0.94981 C 0.67677 -2.8981 3.10809 H 1.21013 -3.82531 3.13486 H 0.04423 -2.82553 3.96805 H 0.07943 -2.85572 2.22136 C 1.75994 -5.37231 0.94981 H 2.19481 -6.21505 0.45426 H 1.52004 -5.63643 1.95857 H 0.86847 -5.0777 0.43661 C -0.70004 -1.27165 -1.35879 H -1.77004 -1.27163 -1.35879 C -1.29548 0.88394 -0.07617 H -2.36548 0.88396 -0.07617 H 2.57631 -1.06364 0.22881 H 1.66296 1.07801 1.23777 O 1.63389 -0.20918 4.28944 O 3.16616 -2.48705 1.53945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2 estimate D2E/DX2 ! ! R2 R(1,5) 2.22 estimate D2E/DX2 ! ! R3 R(1,15) 2.1949 estimate D2E/DX2 ! ! R4 R(1,19) 1.57 estimate D2E/DX2 ! ! R5 R(2,3) 2.2 estimate D2E/DX2 ! ! R6 R(2,17) 2.191 estimate D2E/DX2 ! ! R7 R(2,20) 1.4022 estimate D2E/DX2 ! ! R8 R(3,4) 1.43 estimate D2E/DX2 ! ! R9 R(3,21) 1.44 estimate D2E/DX2 ! ! R10 R(4,7) 1.43 estimate D2E/DX2 ! ! R11 R(5,6) 1.43 estimate D2E/DX2 ! ! R12 R(5,22) 1.4395 estimate D2E/DX2 ! ! R13 R(6,11) 1.43 estimate D2E/DX2 ! ! R14 R(7,8) 1.07 estimate D2E/DX2 ! ! R15 R(7,9) 1.07 estimate D2E/DX2 ! ! R16 R(7,10) 1.07 estimate D2E/DX2 ! ! R17 R(11,12) 1.07 estimate D2E/DX2 ! ! R18 R(11,13) 1.07 estimate D2E/DX2 ! ! R19 R(11,14) 1.07 estimate D2E/DX2 ! ! R20 R(15,16) 1.07 estimate D2E/DX2 ! ! R21 R(15,17) 2.578 estimate D2E/DX2 ! ! R22 R(17,18) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,5) 119.4292 estimate D2E/DX2 ! ! A2 A(2,1,15) 96.3754 estimate D2E/DX2 ! ! A3 A(2,1,19) 94.3479 estimate D2E/DX2 ! ! A4 A(5,1,15) 127.3224 estimate D2E/DX2 ! ! A5 A(5,1,19) 68.2566 estimate D2E/DX2 ! ! A6 A(15,1,19) 150.7928 estimate D2E/DX2 ! ! A7 A(1,2,3) 93.9325 estimate D2E/DX2 ! ! A8 A(1,2,17) 93.1811 estimate D2E/DX2 ! ! A9 A(1,2,20) 97.0491 estimate D2E/DX2 ! ! A10 A(3,2,17) 140.3179 estimate D2E/DX2 ! ! A11 A(3,2,20) 90.0615 estimate D2E/DX2 ! ! A12 A(17,2,20) 127.6089 estimate D2E/DX2 ! ! A13 A(2,3,4) 120.1224 estimate D2E/DX2 ! ! A14 A(2,3,21) 134.7957 estimate D2E/DX2 ! ! A15 A(4,3,21) 87.8935 estimate D2E/DX2 ! ! A16 A(3,4,7) 109.5 estimate D2E/DX2 ! ! A17 A(1,5,6) 153.8959 estimate D2E/DX2 ! ! A18 A(1,5,22) 102.6421 estimate D2E/DX2 ! ! A19 A(6,5,22) 85.7581 estimate D2E/DX2 ! ! A20 A(5,6,11) 109.5 estimate D2E/DX2 ! ! A21 A(4,7,8) 109.4712 estimate D2E/DX2 ! ! A22 A(4,7,9) 109.4712 estimate D2E/DX2 ! ! A23 A(4,7,10) 109.4712 estimate D2E/DX2 ! ! A24 A(8,7,9) 109.4713 estimate D2E/DX2 ! ! A25 A(8,7,10) 109.4712 estimate D2E/DX2 ! ! A26 A(9,7,10) 109.4712 estimate D2E/DX2 ! ! A27 A(6,11,12) 109.4712 estimate D2E/DX2 ! ! A28 A(6,11,13) 109.4712 estimate D2E/DX2 ! ! A29 A(6,11,14) 109.4712 estimate D2E/DX2 ! ! A30 A(12,11,13) 109.4713 estimate D2E/DX2 ! ! A31 A(12,11,14) 109.4712 estimate D2E/DX2 ! ! A32 A(13,11,14) 109.4712 estimate D2E/DX2 ! ! A33 A(1,15,16) 142.5666 estimate D2E/DX2 ! ! A34 A(1,15,17) 83.4639 estimate D2E/DX2 ! ! A35 A(16,15,17) 76.6454 estimate D2E/DX2 ! ! A36 A(2,17,15) 86.3617 estimate D2E/DX2 ! ! A37 A(2,17,18) 141.5685 estimate D2E/DX2 ! ! A38 A(15,17,18) 103.3546 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -5.548 estimate D2E/DX2 ! ! D2 D(5,1,2,17) -146.4825 estimate D2E/DX2 ! ! D3 D(5,1,2,20) 85.0011 estimate D2E/DX2 ! ! D4 D(15,1,2,3) 134.2249 estimate D2E/DX2 ! ! D5 D(15,1,2,17) -6.7096 estimate D2E/DX2 ! ! D6 D(15,1,2,20) -135.226 estimate D2E/DX2 ! ! D7 D(19,1,2,3) -72.9869 estimate D2E/DX2 ! ! D8 D(19,1,2,17) 146.0786 estimate D2E/DX2 ! ! D9 D(19,1,2,20) 17.5623 estimate D2E/DX2 ! ! D10 D(2,1,5,6) -168.0117 estimate D2E/DX2 ! ! D11 D(2,1,5,22) -61.4238 estimate D2E/DX2 ! ! D12 D(15,1,5,6) 65.8006 estimate D2E/DX2 ! ! D13 D(15,1,5,22) 172.3885 estimate D2E/DX2 ! ! D14 D(19,1,5,6) -85.5555 estimate D2E/DX2 ! ! D15 D(19,1,5,22) 21.0324 estimate D2E/DX2 ! ! D16 D(2,1,15,16) -52.1212 estimate D2E/DX2 ! ! D17 D(2,1,15,17) 5.7273 estimate D2E/DX2 ! ! D18 D(5,1,15,16) 82.8617 estimate D2E/DX2 ! ! D19 D(5,1,15,17) 140.7103 estimate D2E/DX2 ! ! D20 D(19,1,15,16) -162.9879 estimate D2E/DX2 ! ! D21 D(19,1,15,17) -105.1393 estimate D2E/DX2 ! ! D22 D(1,2,3,4) 9.7268 estimate D2E/DX2 ! ! D23 D(1,2,3,21) 130.8041 estimate D2E/DX2 ! ! D24 D(17,2,3,4) 109.5127 estimate D2E/DX2 ! ! D25 D(17,2,3,21) -129.41 estimate D2E/DX2 ! ! D26 D(20,2,3,4) -87.3433 estimate D2E/DX2 ! ! D27 D(20,2,3,21) 33.734 estimate D2E/DX2 ! ! D28 D(1,2,17,15) 5.685 estimate D2E/DX2 ! ! D29 D(1,2,17,18) 112.6755 estimate D2E/DX2 ! ! D30 D(3,2,17,15) -94.3679 estimate D2E/DX2 ! ! D31 D(3,2,17,18) 12.6226 estimate D2E/DX2 ! ! D32 D(20,2,17,15) 107.103 estimate D2E/DX2 ! ! D33 D(20,2,17,18) -145.9066 estimate D2E/DX2 ! ! D34 D(2,3,4,7) -92.6373 estimate D2E/DX2 ! ! D35 D(21,3,4,7) 124.821 estimate D2E/DX2 ! ! D36 D(3,4,7,8) -178.4792 estimate D2E/DX2 ! ! D37 D(3,4,7,9) -58.4792 estimate D2E/DX2 ! ! D38 D(3,4,7,10) 61.5208 estimate D2E/DX2 ! ! D39 D(1,5,6,11) -93.9225 estimate D2E/DX2 ! ! D40 D(22,5,6,11) 155.7491 estimate D2E/DX2 ! ! D41 D(5,6,11,12) 150.5788 estimate D2E/DX2 ! ! D42 D(5,6,11,13) -89.4212 estimate D2E/DX2 ! ! D43 D(5,6,11,14) 30.5788 estimate D2E/DX2 ! ! D44 D(1,15,17,2) -5.7268 estimate D2E/DX2 ! ! D45 D(1,15,17,18) -148.0671 estimate D2E/DX2 ! ! D46 D(16,15,17,2) 142.3403 estimate D2E/DX2 ! ! D47 D(16,15,17,18) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 117 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.042839 -1.285207 -0.024707 2 6 0 0.420862 0.428136 1.207202 3 6 0 0.895089 -0.572732 3.108089 4 8 0 1.607635 -1.812562 3.108089 5 6 0 1.978261 -3.046939 0.949811 6 8 0 2.690807 -4.286769 0.949811 7 6 0 0.676773 -2.898101 3.108092 8 1 0 1.210133 -3.825307 3.134864 9 1 0 0.044233 -2.825533 3.968050 10 1 0 0.079432 -2.855721 2.221362 11 6 0 1.759945 -5.372308 0.949813 12 1 0 2.194810 -6.215053 0.454261 13 1 0 1.520038 -5.636425 1.958568 14 1 0 0.868468 -5.077700 0.436612 15 6 0 -0.700045 -1.271648 -1.358785 16 1 0 -1.770045 -1.271635 -1.358785 17 6 0 -1.295483 0.883944 -0.076166 18 1 0 -2.365483 0.883958 -0.076166 19 1 0 2.576311 -1.063642 0.228812 20 1 0 1.662955 1.078015 1.237765 21 8 0 1.633895 -0.209180 4.289443 22 8 0 3.166164 -2.487046 1.539455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.200000 0.000000 3 C 3.216188 2.200000 0.000000 4 O 3.226687 3.168995 1.430000 0.000000 5 C 2.220000 3.816790 3.457329 2.513805 0.000000 6 O 3.560177 5.239201 4.655839 3.457329 1.430000 7 C 3.542578 3.839626 2.335595 1.430000 2.524718 8 H 4.057461 4.736096 3.267906 2.051796 2.443427 9 H 4.394533 4.283747 2.557068 2.051796 3.591553 10 H 2.905081 3.453811 2.581398 2.051796 2.293242 11 C 4.262432 5.958569 5.333109 4.165710 2.335595 12 H 5.085257 6.917064 6.369291 5.173926 3.213941 13 H 4.805643 6.208997 5.230004 3.993870 2.816558 14 H 3.824425 5.577490 5.237579 4.283023 2.370445 15 C 2.194901 3.275666 4.794361 5.056772 3.956589 16 H 3.113240 3.778040 5.248273 5.626214 4.746695 17 C 3.189924 2.191035 4.130374 5.083180 5.217458 18 H 4.040369 3.101374 4.784637 5.761629 5.947494 19 H 1.570000 2.797965 3.370124 3.128810 2.193392 20 H 2.750127 1.402167 2.610114 3.443342 4.146996 21 O 4.485429 3.373103 1.440000 1.991763 4.395976 22 O 2.898195 4.018130 3.359017 2.311829 1.439539 6 7 8 9 10 6 O 0.000000 7 C 3.262347 0.000000 8 H 2.679515 1.070000 0.000000 9 H 4.271923 1.070000 1.747303 0.000000 10 H 3.237904 1.070000 1.747303 1.747303 0.000000 11 C 1.430000 3.457329 2.733122 4.305750 3.282403 12 H 2.051796 4.511034 3.723723 5.334842 4.345410 13 H 2.051796 3.087219 2.181711 3.757277 3.142725 14 H 2.051796 3.453144 2.994293 4.268802 2.957212 15 C 5.091016 4.949137 5.510248 5.598542 3.991782 16 H 5.858314 5.346522 5.966203 5.837925 4.329821 17 C 6.609040 5.322890 6.226225 5.648959 4.599361 18 H 7.304458 5.805065 6.728515 5.993557 5.024086 19 H 3.304768 3.906883 4.235372 4.847429 3.662814 20 H 5.469945 4.503351 5.276987 5.031142 4.353077 21 O 5.375587 3.089008 3.819555 3.078249 3.701012 22 O 1.952599 2.970969 2.856979 3.969773 3.182582 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.747303 0.000000 14 H 1.070000 1.747303 1.747303 0.000000 15 C 5.310046 6.008708 5.914802 4.491071 0.000000 16 H 5.882684 6.591251 6.393815 4.967025 1.070000 17 C 7.037682 7.928384 7.387998 6.362926 2.578030 18 H 7.563904 8.454205 7.858295 6.801672 3.010886 19 H 4.444198 5.170436 5.001811 4.367216 3.646675 20 H 6.457475 7.354291 6.754531 6.258265 4.224542 21 O 6.150358 7.147990 5.907701 6.255611 6.203111 22 O 3.263413 4.002401 3.578264 3.634165 4.982425 16 17 18 19 20 16 H 0.000000 17 C 2.552811 0.000000 18 H 2.578030 1.070000 0.000000 19 H 4.631904 4.344754 5.320478 0.000000 20 H 4.903919 3.242905 4.241744 2.537498 0.000000 21 O 6.679677 5.369796 6.020673 4.255229 3.312167 22 O 5.851767 5.820662 6.676303 2.022818 3.880762 21 22 21 O 0.000000 22 O 3.885738 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 -0.844144 -1.297316 -0.721488 2 6 0 -2.481797 0.147535 -0.455971 3 6 0 -1.154315 1.751138 0.255540 4 8 0 0.264972 1.598467 0.170596 5 6 0 1.253596 -0.635738 -0.421151 6 8 0 2.672883 -0.788409 -0.506095 7 6 0 0.759944 1.048102 1.394116 8 1 0 1.824833 0.958759 1.339987 9 1 0 0.496924 1.692152 2.207085 10 1 0 0.328439 0.081581 1.550776 11 6 0 3.167855 -1.338775 0.717425 12 1 0 4.048751 -1.913046 0.519598 13 1 0 3.404049 -0.545519 1.395554 14 1 0 2.421130 -1.969570 1.152623 15 6 0 -1.855727 -2.991611 0.239581 16 1 0 -2.370315 -3.278385 1.132811 17 6 0 -3.858504 -1.370279 0.319627 18 1 0 -4.373092 -1.657054 1.212857 19 1 0 -0.268359 -0.590989 -1.999954 20 1 0 -2.445082 0.688765 -1.748950 21 8 0 -0.971576 3.139931 -0.078316 22 8 0 1.410128 0.381881 -1.427243 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8930261 0.6330347 0.4358745 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 399.0298346512 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) = 1.07675054080 A.U. after 41 cycles NFock= 40 Conv=0.51D-08 -V/T= 1.0292 ********************************************************************** 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 -- -1.08710 -1.07548 -0.95429 -0.94520 -0.88833 Alpha occ. eigenvalues -- -0.87484 -0.86623 -0.80805 -0.74885 -0.72155 Alpha occ. eigenvalues -- -0.70571 -0.66377 -0.58305 -0.57175 -0.56181 Alpha occ. eigenvalues -- -0.54697 -0.54510 -0.53021 -0.51121 -0.49244 Alpha occ. eigenvalues -- -0.45223 -0.45077 -0.43895 -0.42908 -0.41373 Alpha occ. eigenvalues -- -0.39344 -0.37687 -0.37029 -0.35001 -0.34251 Alpha occ. eigenvalues -- -0.32596 -0.30918 -0.29314 Alpha virt. eigenvalues -- -0.11453 -0.09621 -0.08674 -0.06936 -0.04409 Alpha virt. eigenvalues -- -0.01760 -0.00506 0.05366 0.05832 0.06387 Alpha virt. eigenvalues -- 0.10435 0.11754 0.12036 0.12243 0.14687 Alpha virt. eigenvalues -- 0.15574 0.16214 0.20503 0.20533 0.20965 Alpha virt. eigenvalues -- 0.21335 0.22119 0.22499 0.23803 0.24801 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.840195 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.058917 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.689954 0.000000 0.000000 0.000000 4 O 0.000000 0.000000 0.000000 6.333424 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.762232 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.313361 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 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 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.234966 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.833571 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.868154 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.904791 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.273539 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853762 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 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 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 0.864995 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.887268 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.608932 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 1.020139 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.914470 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.979698 19 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 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 O 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 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 C 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 19 H 0.688088 0.000000 0.000000 0.000000 20 H 0.000000 0.868068 0.000000 0.000000 21 O 0.000000 0.000000 6.570863 0.000000 22 O 0.000000 0.000000 0.000000 6.630614 Mulliken charges: 1 1 C 0.159805 2 C -0.058917 3 C 0.310046 4 O -0.333424 5 C 0.237768 6 O -0.313361 7 C -0.234966 8 H 0.166429 9 H 0.131846 10 H 0.095209 11 C -0.273539 12 H 0.146238 13 H 0.135005 14 H 0.112732 15 C 0.391068 16 H -0.020139 17 C 0.085530 18 H 0.020302 19 H 0.311912 20 H 0.131932 21 O -0.570863 22 O -0.630614 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.471717 2 C 0.073015 3 C 0.310046 4 O -0.333424 5 C 0.237768 6 O -0.313361 7 C 0.158518 11 C 0.120437 15 C 0.370929 17 C 0.105832 21 O -0.570863 22 O -0.630614 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.9514 Y= -13.5840 Z= 5.5434 Tot= 17.7281 N-N= 3.990298346512D+02 E-N=-7.197942393529D+02 KE=-3.685574862178D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.019642539 0.027168872 0.042934855 2 6 0.069151858 -0.043161713 -0.022865049 3 6 0.146895298 0.041760908 0.126589012 4 8 -0.049211264 0.000707332 -0.032066551 5 6 0.188495737 0.052872905 0.052309930 6 8 -0.063831582 0.002458828 -0.015673565 7 6 -0.009483268 -0.004893188 -0.006432057 8 1 0.013547029 -0.009045403 0.003892327 9 1 -0.006346410 -0.000064841 0.014087723 10 1 -0.011947080 -0.002119839 -0.011222972 11 6 -0.005152892 -0.011931792 -0.008559410 12 1 0.009528649 -0.008127140 -0.005713154 13 1 -0.000178513 -0.003011111 0.014299895 14 1 -0.013220145 -0.000948417 -0.007617520 15 6 0.067122966 0.023160164 0.009049285 16 1 -0.005642392 -0.009978372 0.025970132 17 6 0.072277972 -0.037036156 0.020695159 18 1 0.001939355 0.008378680 0.023335037 19 1 -0.074586894 -0.022936224 -0.001837156 20 1 -0.098404682 -0.035076659 0.001510080 21 8 -0.117970775 0.016933044 -0.141691089 22 8 -0.132625506 0.014890124 -0.080994911 ------------------------------------------------------------------- Cartesian Forces: Max 0.188495737 RMS 0.053566793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.172492140 RMS 0.036765364 Search for a local minimum. Step number 1 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00241 0.01011 0.01295 Eigenvalues --- 0.01295 0.01295 0.01295 0.01529 0.01571 Eigenvalues --- 0.02153 0.02205 0.02452 0.02772 0.04065 Eigenvalues --- 0.04347 0.05073 0.05764 0.05979 0.06050 Eigenvalues --- 0.06712 0.07389 0.08341 0.08584 0.09339 Eigenvalues --- 0.09698 0.10344 0.10344 0.10344 0.10344 Eigenvalues --- 0.10373 0.14294 0.14984 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.20758 Eigenvalues --- 0.21094 0.23969 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.39585 Eigenvalues --- 0.39649 0.40989 0.40989 0.40989 0.40989 RFO step: Lambda=-2.95655881D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.407 Iteration 1 RMS(Cart)= 0.11007865 RMS(Int)= 0.00200622 Iteration 2 RMS(Cart)= 0.00350156 RMS(Int)= 0.00020606 Iteration 3 RMS(Cart)= 0.00000424 RMS(Int)= 0.00020602 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00020602 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15740 -0.03305 0.00000 -0.03993 -0.03998 4.11742 R2 4.19519 -0.06663 0.00000 -0.07683 -0.07683 4.11836 R3 4.14776 -0.06530 0.00000 -0.07526 -0.07517 4.07260 R4 2.96687 -0.07639 0.00000 -0.07925 -0.07925 2.88762 R5 4.15740 -0.06760 0.00000 -0.07748 -0.07748 4.07991 R6 4.14046 -0.08803 0.00000 -0.10057 -0.10067 4.03979 R7 2.64971 -0.10340 0.00000 -0.09604 -0.09604 2.55367 R8 2.70231 -0.01825 0.00000 -0.01054 -0.01054 2.69177 R9 2.72121 -0.17249 0.00000 -0.10162 -0.10162 2.61959 R10 2.70231 0.02150 0.00000 0.01242 0.01242 2.71472 R11 2.70231 -0.01761 0.00000 -0.01017 -0.01017 2.69214 R12 2.72033 -0.13683 0.00000 -0.08053 -0.08053 2.63980 R13 2.70231 0.02411 0.00000 0.01392 0.01392 2.71623 R14 2.02201 0.01469 0.00000 0.00896 0.00896 2.03097 R15 2.02201 0.01507 0.00000 0.00919 0.00919 2.03120 R16 2.02201 0.01589 0.00000 0.00969 0.00969 2.03170 R17 2.02201 0.01292 0.00000 0.00788 0.00788 2.02989 R18 2.02201 0.01426 0.00000 0.00870 0.00870 2.03071 R19 2.02201 0.01441 0.00000 0.00879 0.00879 2.03079 R20 2.02201 0.00564 0.00000 0.00344 0.00344 2.02545 R21 4.87177 -0.03374 0.00000 -0.03960 -0.03956 4.83221 R22 2.02201 -0.00194 0.00000 -0.00118 -0.00118 2.02082 A1 2.08443 0.01550 0.00000 0.01748 0.01756 2.10200 A2 1.68207 0.00565 0.00000 0.00399 0.00382 1.68589 A3 1.64668 -0.00411 0.00000 -0.00229 -0.00215 1.64453 A4 2.22220 -0.01117 0.00000 -0.00816 -0.00821 2.21399 A5 1.19130 -0.00669 0.00000 -0.01103 -0.01088 1.18042 A6 2.63183 0.00847 0.00000 0.00841 0.00828 2.64011 A7 1.63943 0.03350 0.00000 0.03655 0.03715 1.67658 A8 1.62632 -0.00298 0.00000 -0.00071 -0.00048 1.62584 A9 1.69383 -0.00424 0.00000 -0.00469 -0.00482 1.68901 A10 2.44901 -0.02340 0.00000 -0.02335 -0.02376 2.42525 A11 1.57187 0.01487 0.00000 0.01467 0.01454 1.58641 A12 2.22720 0.00096 0.00000 -0.00053 -0.00069 2.22650 A13 2.09653 -0.01085 0.00000 -0.00208 -0.00167 2.09486 A14 2.35263 -0.07024 0.00000 -0.05296 -0.05317 2.29945 A15 1.53403 0.08242 0.00000 0.06890 0.06945 1.60349 A16 1.91114 0.01809 0.00000 0.01351 0.01351 1.92464 A17 2.68599 -0.02154 0.00000 -0.01547 -0.01554 2.67045 A18 1.79144 -0.10113 0.00000 -0.07703 -0.07706 1.71438 A19 1.49676 0.10231 0.00000 0.07710 0.07690 1.57366 A20 1.91114 0.04247 0.00000 0.03171 0.03171 1.94284 A21 1.91063 -0.01292 0.00000 -0.01180 -0.01181 1.89883 A22 1.91063 -0.00175 0.00000 -0.00170 -0.00172 1.90891 A23 1.91063 0.01081 0.00000 0.01004 0.01004 1.92068 A24 1.91063 -0.00020 0.00000 -0.00095 -0.00098 1.90965 A25 1.91063 0.00374 0.00000 0.00361 0.00363 1.91426 A26 1.91063 0.00033 0.00000 0.00078 0.00077 1.91141 A27 1.91063 -0.00883 0.00000 -0.00813 -0.00814 1.90250 A28 1.91063 -0.00386 0.00000 -0.00349 -0.00350 1.90713 A29 1.91063 0.01036 0.00000 0.00954 0.00954 1.92017 A30 1.91063 0.00100 0.00000 0.00035 0.00033 1.91096 A31 1.91063 -0.00005 0.00000 0.00003 0.00004 1.91068 A32 1.91063 0.00137 0.00000 0.00169 0.00169 1.91232 A33 2.48826 -0.02507 0.00000 -0.02625 -0.02618 2.46207 A34 1.45672 -0.00985 0.00000 -0.00908 -0.00903 1.44769 A35 1.33771 -0.00101 0.00000 -0.00081 -0.00076 1.33696 A36 1.50730 0.00676 0.00000 0.00521 0.00508 1.51238 A37 2.47084 -0.02365 0.00000 -0.02464 -0.02473 2.44611 A38 1.80388 0.01153 0.00000 0.01404 0.01448 1.81835 D1 -0.09683 -0.02435 0.00000 -0.02868 -0.02860 -0.12543 D2 -2.55660 -0.00580 0.00000 -0.01112 -0.01136 -2.56797 D3 1.48355 -0.00546 0.00000 -0.00964 -0.00975 1.47380 D4 2.34267 -0.02154 0.00000 -0.02160 -0.02133 2.32133 D5 -0.11711 -0.00300 0.00000 -0.00404 -0.00410 -0.12120 D6 -2.36014 -0.00266 0.00000 -0.00256 -0.00249 -2.36263 D7 -1.27386 -0.01186 0.00000 -0.01192 -0.01177 -1.28563 D8 2.54955 0.00668 0.00000 0.00564 0.00547 2.55502 D9 0.30652 0.00702 0.00000 0.00712 0.00708 0.31360 D10 -2.93236 -0.00118 0.00000 -0.00114 -0.00123 -2.93359 D11 -1.07205 0.00656 0.00000 0.00352 0.00369 -1.06835 D12 1.14844 -0.01821 0.00000 -0.02170 -0.02169 1.12675 D13 3.00875 -0.01048 0.00000 -0.01703 -0.01676 2.99198 D14 -1.49322 -0.01783 0.00000 -0.01919 -0.01951 -1.51273 D15 0.36708 -0.01010 0.00000 -0.01453 -0.01458 0.35250 D16 -0.90969 -0.00489 0.00000 -0.00696 -0.00688 -0.91657 D17 0.09996 0.00125 0.00000 0.00194 0.00191 0.10187 D18 1.44621 0.01570 0.00000 0.01750 0.01750 1.46371 D19 2.45586 0.02184 0.00000 0.02640 0.02629 2.48215 D20 -2.84467 -0.01370 0.00000 -0.01645 -0.01646 -2.86113 D21 -1.83503 -0.00756 0.00000 -0.00756 -0.00767 -1.84269 D22 0.16977 -0.04471 0.00000 -0.05518 -0.05456 0.11520 D23 2.28296 0.00597 0.00000 0.00509 0.00522 2.28818 D24 1.91136 -0.01457 0.00000 -0.01766 -0.01766 1.89370 D25 -2.25863 0.03611 0.00000 0.04262 0.04212 -2.21651 D26 -1.52443 -0.04181 0.00000 -0.05185 -0.05173 -1.57616 D27 0.58877 0.00887 0.00000 0.00842 0.00805 0.59682 D28 0.09922 0.00156 0.00000 0.00235 0.00235 0.10157 D29 1.96656 0.02171 0.00000 0.02429 0.02415 1.99071 D30 -1.64703 -0.04169 0.00000 -0.04856 -0.04844 -1.69547 D31 0.22031 -0.02153 0.00000 -0.02662 -0.02664 0.19366 D32 1.86930 -0.00604 0.00000 -0.00434 -0.00434 1.86496 D33 -2.54655 0.01411 0.00000 0.01760 0.01747 -2.52908 D34 -1.61683 -0.02107 0.00000 -0.01478 -0.01393 -1.63076 D35 2.17854 0.00664 0.00000 -0.00427 -0.00511 2.17343 D36 -3.11505 0.00338 0.00000 0.00322 0.00318 -3.11187 D37 -1.02065 -0.00585 0.00000 -0.00620 -0.00619 -1.02684 D38 1.07374 0.00010 0.00000 -0.00013 -0.00011 1.07363 D39 -1.63926 -0.00968 0.00000 -0.00372 -0.00407 -1.64332 D40 2.71834 0.02484 0.00000 0.02373 0.02408 2.74241 D41 2.62810 0.00310 0.00000 0.00334 0.00332 2.63141 D42 -1.56069 -0.00345 0.00000 -0.00334 -0.00332 -1.56402 D43 0.53370 0.00221 0.00000 0.00244 0.00245 0.53615 D44 -0.09995 -0.00248 0.00000 -0.00333 -0.00337 -0.10332 D45 -2.58426 0.01788 0.00000 0.01803 0.01794 -2.56632 D46 2.48431 -0.02545 0.00000 -0.02830 -0.02833 2.45598 D47 0.00000 -0.00509 0.00000 -0.00694 -0.00702 -0.00702 Item Value Threshold Converged? Maximum Force 0.172492 0.000450 NO RMS Force 0.036765 0.000300 NO Maximum Displacement 0.307661 0.001800 NO RMS Displacement 0.109894 0.001200 NO Predicted change in Energy=-1.119001D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070962 -1.309718 -0.022508 2 6 0 0.476343 0.394183 1.198354 3 6 0 0.897125 -0.531952 3.102687 4 8 0 1.530205 -1.807053 3.150792 5 6 0 2.011523 -3.049341 0.893242 6 8 0 2.719371 -4.284547 0.840730 7 6 0 0.544641 -2.849724 3.223149 8 1 0 1.047326 -3.797410 3.288470 9 1 0 -0.062560 -2.706280 4.098399 10 1 0 -0.077971 -2.829787 2.346876 11 6 0 1.818085 -5.404176 0.852353 12 1 0 2.269292 -6.221973 0.321824 13 1 0 1.629251 -5.696910 1.868926 14 1 0 0.892267 -5.136100 0.377098 15 6 0 -0.654451 -1.303089 -1.313812 16 1 0 -1.725531 -1.307049 -1.274154 17 6 0 -1.208103 0.843297 -0.038969 18 1 0 -2.276632 0.855689 0.001708 19 1 0 2.565974 -1.103686 0.217199 20 1 0 1.678944 1.010453 1.208413 21 8 0 1.605300 -0.088013 4.208592 22 8 0 3.146233 -2.416271 1.406122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.178842 0.000000 3 C 3.225211 2.158998 0.000000 4 O 3.244700 3.125393 1.424425 0.000000 5 C 2.179344 3.782556 3.529983 2.621350 0.000000 6 O 3.508852 5.200921 4.745419 3.590053 1.424619 7 C 3.630829 3.824578 2.347514 1.436570 2.760444 8 H 4.141467 4.718481 3.274186 2.052718 2.688196 9 H 4.496346 4.279433 2.576846 2.059968 3.833085 10 H 3.040499 3.467038 2.608085 2.068452 2.554846 11 C 4.253018 5.961624 5.445249 4.278433 2.363120 12 H 5.068019 6.910608 6.480153 5.295359 3.233970 13 H 4.810059 6.235406 5.360501 4.096826 2.847405 14 H 3.851339 5.606379 5.350424 4.379828 2.423572 15 C 2.155125 3.235801 4.744208 4.995938 3.876584 16 H 3.063821 3.722329 5.160992 5.516336 4.658193 17 C 3.135264 2.137763 4.024090 4.969634 5.136890 18 H 3.986974 3.037074 4.649124 5.612391 5.867910 19 H 1.528060 2.751878 3.382009 3.189595 2.133079 20 H 2.695923 1.351347 2.564864 3.425390 4.085568 21 O 4.436247 3.250937 1.386225 2.019822 4.463858 22 O 2.751762 3.882027 3.389318 2.454907 1.396922 6 7 8 9 10 6 O 0.000000 7 C 3.530451 0.000000 8 H 3.004075 1.074741 0.000000 9 H 4.565356 1.074864 1.754536 0.000000 10 H 3.494270 1.075127 1.757608 1.755939 0.000000 11 C 1.437366 3.710466 3.018349 4.620853 3.529321 12 H 2.055591 4.771181 4.021529 5.662168 4.595368 13 H 2.059203 3.334182 2.441688 4.095930 3.370970 14 H 2.068431 3.667201 3.208149 4.545745 3.184410 15 C 4.991375 4.941045 5.504424 5.622393 4.007964 16 H 5.752859 5.268706 5.891364 5.795484 4.259700 17 C 6.518720 5.229908 6.139623 5.570419 4.523384 18 H 7.217065 5.662805 6.595668 5.862816 4.890466 19 H 3.245027 4.021215 4.358343 4.953909 3.808595 20 H 5.408762 4.499641 5.276469 5.019856 4.373819 21 O 5.494957 3.118196 3.862330 3.106320 3.717084 22 O 1.998082 3.202772 3.139457 4.198668 3.384007 11 12 13 14 15 11 C 0.000000 12 H 1.074170 0.000000 13 H 1.074604 1.754670 0.000000 14 H 1.074650 1.754530 1.755906 0.000000 15 C 5.255913 5.951386 5.886492 4.465812 0.000000 16 H 5.819424 6.531634 6.356446 4.923528 1.071821 17 C 6.998799 7.882924 7.380037 6.351208 2.557094 18 H 7.528361 8.417910 7.853597 6.788547 3.003729 19 H 4.411006 5.127946 4.970248 4.368893 3.571400 20 H 6.426010 7.310441 6.739990 6.252204 4.142322 21 O 6.290565 7.292004 6.077363 6.377456 6.089322 22 O 3.316355 4.053159 3.643901 3.679228 4.804416 16 17 18 19 20 16 H 0.000000 17 C 2.533258 0.000000 18 H 2.570792 1.069374 0.000000 19 H 4.547802 4.254412 5.228424 0.000000 20 H 4.808784 3.149436 4.138438 2.497781 0.000000 21 O 6.530007 5.179223 5.801538 4.229150 3.195798 22 O 5.669950 5.627905 6.487339 1.863631 3.732889 21 22 21 O 0.000000 22 O 3.955894 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 -0.645829 -1.382672 -0.681306 2 6 0 -2.415422 -0.126261 -0.488106 3 6 0 -1.370209 1.636878 0.190232 4 8 0 0.053912 1.657296 0.211465 5 6 0 1.344875 -0.531945 -0.430499 6 8 0 2.765757 -0.577660 -0.522940 7 6 0 0.538161 1.263102 1.505237 8 1 0 1.611619 1.315568 1.503911 9 1 0 0.148656 1.932244 2.250801 10 1 0 0.225053 0.258449 1.725543 11 6 0 3.355850 -1.016983 0.711890 12 1 0 4.281116 -1.519072 0.498278 13 1 0 3.546798 -0.163975 1.336942 14 1 0 2.690344 -1.692216 1.217889 15 6 0 -1.452836 -3.104463 0.332961 16 1 0 -1.933766 -3.382697 1.249526 17 6 0 -3.597502 -1.711969 0.323217 18 1 0 -4.091839 -1.985789 1.231080 19 1 0 -0.148784 -0.683372 -1.945780 20 1 0 -2.420010 0.338769 -1.756910 21 8 0 -1.428368 2.959616 -0.220378 22 8 0 1.302235 0.389243 -1.479777 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8854112 0.6318575 0.4402035 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 397.8617144284 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_Cyclobutene_min_PM6_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998246 0.016594 0.000948 -0.056815 Ang= 6.79 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) = 0.961752127667 A.U. after 26 cycles NFock= 25 Conv=0.71D-08 -V/T= 1.0260 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 -0.001014701 0.036213633 0.040097800 2 6 0.053253949 -0.053465102 -0.026965911 3 6 0.133848876 0.054657427 0.101491298 4 8 -0.045932515 -0.007283409 -0.030560332 5 6 0.159345917 0.055171860 0.041120191 6 8 -0.059058557 0.001716133 -0.007968630 7 6 -0.004918201 -0.003006545 -0.007883846 8 1 0.011416480 -0.006196983 0.001589689 9 1 -0.004613686 0.000860905 0.011612188 10 1 -0.006867726 -0.001454556 -0.009248554 11 6 -0.004091334 -0.004869252 -0.006248378 12 1 0.008931218 -0.005404797 -0.005303813 13 1 0.000885589 -0.002022955 0.011532363 14 1 -0.010206692 -0.000241895 -0.005675601 15 6 0.075619866 0.016433689 0.009261371 16 1 -0.002333295 -0.007905087 0.028163280 17 6 0.081765126 -0.034366555 0.025931140 18 1 0.002510837 0.006781451 0.026331276 19 1 -0.064277187 -0.023809383 0.001592267 20 1 -0.093694039 -0.031277879 0.002063780 21 8 -0.108550768 0.003424374 -0.131881344 22 8 -0.122019159 0.006044926 -0.069050235 ------------------------------------------------------------------- Cartesian Forces: Max 0.159345917 RMS 0.048917775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.159570753 RMS 0.034197801 Search for a local minimum. Step number 2 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.15D-01 DEPred=-1.12D-01 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 3.29D-01 DXNew= 5.0454D-01 9.8735D-01 Trust test= 1.03D+00 RLast= 3.29D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.21939182 RMS(Int)= 0.00807816 Iteration 2 RMS(Cart)= 0.01352217 RMS(Int)= 0.00122231 Iteration 3 RMS(Cart)= 0.00007183 RMS(Int)= 0.00122082 Iteration 4 RMS(Cart)= 0.00000064 RMS(Int)= 0.00122082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.11742 -0.05998 -0.07996 0.00000 -0.08026 4.03716 R2 4.11836 -0.06902 -0.15366 0.00000 -0.15366 3.96471 R3 4.07260 -0.07637 -0.15033 0.00000 -0.14980 3.92280 R4 2.88762 -0.06585 -0.15851 0.00000 -0.15851 2.72911 R5 4.07991 -0.07981 -0.15497 0.00000 -0.15497 3.92495 R6 4.03979 -0.10255 -0.20134 0.00000 -0.20187 3.83791 R7 2.55367 -0.09763 -0.19207 0.00000 -0.19207 2.36160 R8 2.69177 -0.00850 -0.02107 0.00000 -0.02107 2.67070 R9 2.61959 -0.15957 -0.20324 0.00000 -0.20324 2.41635 R10 2.71472 0.01033 0.02483 0.00000 0.02483 2.73956 R11 2.69214 -0.02168 -0.02034 0.00000 -0.02034 2.67180 R12 2.63980 -0.12173 -0.16107 0.00000 -0.16107 2.47873 R13 2.71623 0.01253 0.02784 0.00000 0.02784 2.74407 R14 2.03097 0.01090 0.01792 0.00000 0.01792 2.04888 R15 2.03120 0.01218 0.01838 0.00000 0.01838 2.04958 R16 2.03170 0.01149 0.01938 0.00000 0.01938 2.05107 R17 2.02989 0.01049 0.01576 0.00000 0.01576 2.04565 R18 2.03071 0.01131 0.01740 0.00000 0.01740 2.04811 R19 2.03079 0.01124 0.01757 0.00000 0.01757 2.04837 R20 2.02545 0.00340 0.00688 0.00000 0.00688 2.03233 R21 4.83221 -0.02245 -0.07913 0.00000 -0.07889 4.75332 R22 2.02082 -0.00143 -0.00237 0.00000 -0.00237 2.01846 A1 2.10200 -0.00256 0.03513 0.00000 0.03556 2.13756 A2 1.68589 0.00805 0.00764 0.00000 0.00666 1.69255 A3 1.64453 -0.00514 -0.00431 0.00000 -0.00345 1.64107 A4 2.21399 -0.00104 -0.01641 0.00000 -0.01660 2.19739 A5 1.18042 -0.00864 -0.02176 0.00000 -0.02083 1.15959 A6 2.64011 0.00647 0.01656 0.00000 0.01577 2.65589 A7 1.67658 0.01176 0.07429 0.00000 0.07769 1.75426 A8 1.62584 0.00492 -0.00096 0.00000 0.00045 1.62629 A9 1.68901 -0.00070 -0.00963 0.00000 -0.01039 1.67862 A10 2.42525 -0.01457 -0.04753 0.00000 -0.04995 2.37530 A11 1.58641 0.01110 0.02909 0.00000 0.02810 1.61451 A12 2.22650 -0.00206 -0.00139 0.00000 -0.00241 2.22409 A13 2.09486 -0.03120 -0.00334 0.00000 -0.00162 2.09324 A14 2.29945 -0.05076 -0.10635 0.00000 -0.10745 2.19201 A15 1.60349 0.07986 0.13891 0.00000 0.14177 1.74525 A16 1.92464 0.02522 0.02701 0.00000 0.02701 1.95165 A17 2.67045 -0.00716 -0.03108 0.00000 -0.03110 2.63935 A18 1.71438 -0.09358 -0.15412 0.00000 -0.15429 1.56009 A19 1.57366 0.08954 0.15380 0.00000 0.15227 1.72593 A20 1.94284 0.02840 0.06342 0.00000 0.06342 2.00626 A21 1.89883 -0.01238 -0.02361 0.00000 -0.02366 1.87516 A22 1.90891 -0.00002 -0.00344 0.00000 -0.00357 1.90534 A23 1.92068 0.00558 0.02009 0.00000 0.02009 1.94077 A24 1.90965 0.00145 -0.00196 0.00000 -0.00217 1.90749 A25 1.91426 0.00282 0.00726 0.00000 0.00735 1.92161 A26 1.91141 0.00244 0.00154 0.00000 0.00147 1.91287 A27 1.90250 -0.00889 -0.01627 0.00000 -0.01631 1.88619 A28 1.90713 -0.00368 -0.00700 0.00000 -0.00709 1.90004 A29 1.92017 0.00742 0.01908 0.00000 0.01909 1.93927 A30 1.91096 0.00188 0.00066 0.00000 0.00051 1.91147 A31 1.91068 0.00118 0.00008 0.00000 0.00014 1.91082 A32 1.91232 0.00202 0.00338 0.00000 0.00335 1.91567 A33 2.46207 -0.03021 -0.05237 0.00000 -0.05199 2.41008 A34 1.44769 -0.01296 -0.01806 0.00000 -0.01775 1.42995 A35 1.33696 -0.00498 -0.00151 0.00000 -0.00126 1.33570 A36 1.51238 0.00002 0.01016 0.00000 0.00935 1.52172 A37 2.44611 -0.02373 -0.04946 0.00000 -0.04992 2.39619 A38 1.81835 0.01182 0.02895 0.00000 0.03140 1.84975 D1 -0.12543 -0.01727 -0.05720 0.00000 -0.05661 -0.18203 D2 -2.56797 -0.00592 -0.02273 0.00000 -0.02423 -2.59220 D3 1.47380 -0.00466 -0.01951 0.00000 -0.02020 1.45360 D4 2.32133 -0.01255 -0.04266 0.00000 -0.04091 2.28042 D5 -0.12120 -0.00120 -0.00819 0.00000 -0.00854 -0.12974 D6 -2.36263 0.00005 -0.00498 0.00000 -0.00450 -2.36713 D7 -1.28563 -0.00446 -0.02353 0.00000 -0.02252 -1.30815 D8 2.55502 0.00689 0.01094 0.00000 0.00985 2.56487 D9 0.31360 0.00815 0.01416 0.00000 0.01389 0.32749 D10 -2.93359 -0.00438 -0.00246 0.00000 -0.00318 -2.93677 D11 -1.06835 0.00248 0.00739 0.00000 0.00865 -1.05971 D12 1.12675 -0.01404 -0.04338 0.00000 -0.04357 1.08317 D13 2.99198 -0.00717 -0.03353 0.00000 -0.03175 2.96024 D14 -1.51273 -0.01526 -0.03901 0.00000 -0.04106 -1.55379 D15 0.35250 -0.00840 -0.02916 0.00000 -0.02924 0.32327 D16 -0.91657 0.00054 -0.01377 0.00000 -0.01332 -0.92989 D17 0.10187 -0.00097 0.00382 0.00000 0.00367 0.10554 D18 1.46371 0.00525 0.03499 0.00000 0.03489 1.49860 D19 2.48215 0.00373 0.05258 0.00000 0.05188 2.53403 D20 -2.86113 -0.00949 -0.03292 0.00000 -0.03294 -2.89408 D21 -1.84269 -0.01100 -0.01533 0.00000 -0.01595 -1.85865 D22 0.11520 -0.02681 -0.10913 0.00000 -0.10533 0.00987 D23 2.28818 0.01021 0.01044 0.00000 0.01122 2.29940 D24 1.89370 -0.01016 -0.03532 0.00000 -0.03535 1.85835 D25 -2.21651 0.02686 0.08425 0.00000 0.08121 -2.13530 D26 -1.57616 -0.02766 -0.10347 0.00000 -0.10271 -1.67887 D27 0.59682 0.00936 0.01610 0.00000 0.01384 0.61066 D28 0.10157 -0.00053 0.00470 0.00000 0.00474 0.10631 D29 1.99071 0.01045 0.04831 0.00000 0.04743 2.03814 D30 -1.69547 -0.02002 -0.09689 0.00000 -0.09601 -1.79148 D31 0.19366 -0.00904 -0.05328 0.00000 -0.05331 0.14035 D32 1.86496 0.00207 -0.00867 0.00000 -0.00865 1.85632 D33 -2.52908 0.01304 0.03493 0.00000 0.03405 -2.49504 D34 -1.63076 -0.00615 -0.02787 0.00000 -0.02305 -1.65381 D35 2.17343 0.01138 -0.01022 0.00000 -0.01504 2.15839 D36 -3.11187 0.00112 0.00635 0.00000 0.00611 -3.10577 D37 -1.02684 -0.00451 -0.01237 0.00000 -0.01226 -1.03910 D38 1.07363 0.00196 -0.00022 0.00000 -0.00009 1.07354 D39 -1.64332 -0.01144 -0.00813 0.00000 -0.01064 -1.65396 D40 2.74241 0.02310 0.04815 0.00000 0.05066 2.79308 D41 2.63141 0.00236 0.00663 0.00000 0.00646 2.63788 D42 -1.56402 -0.00286 -0.00664 0.00000 -0.00654 -1.57056 D43 0.53615 0.00190 0.00491 0.00000 0.00498 0.54113 D44 -0.10332 -0.00004 -0.00674 0.00000 -0.00703 -0.11035 D45 -2.56632 0.02238 0.03587 0.00000 0.03528 -2.53105 D46 2.45598 -0.02482 -0.05665 0.00000 -0.05677 2.39921 D47 -0.00702 -0.00240 -0.01403 0.00000 -0.01447 -0.02148 Item Value Threshold Converged? Maximum Force 0.159571 0.000450 NO RMS Force 0.034198 0.000300 NO Maximum Displacement 0.593006 0.001800 NO RMS Displacement 0.217647 0.001200 NO Predicted change in Energy=-1.980514D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.127490 -1.366050 -0.010494 2 6 0 0.579380 0.313658 1.190440 3 6 0 0.899632 -0.459115 3.091534 4 8 0 1.374401 -1.781437 3.244519 5 6 0 2.075040 -3.059609 0.786843 6 8 0 2.769342 -4.281006 0.628322 7 6 0 0.290612 -2.723473 3.443594 8 1 0 0.733520 -3.702432 3.588537 9 1 0 -0.263735 -2.445684 4.333465 10 1 0 -0.377659 -2.739316 2.588483 11 6 0 1.933490 -5.468192 0.651312 12 1 0 2.412023 -6.227535 0.046142 13 1 0 1.850739 -5.818759 1.673517 14 1 0 0.946693 -5.258652 0.254739 15 6 0 -0.558873 -1.371519 -1.221000 16 1 0 -1.627880 -1.385237 -1.104140 17 6 0 -1.037521 0.750575 0.041771 18 1 0 -2.098217 0.788636 0.161605 19 1 0 2.544196 -1.186970 0.205225 20 1 0 1.699645 0.867028 1.166996 21 8 0 1.546777 0.119094 4.030624 22 8 0 3.078499 -2.303463 1.163456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.136372 0.000000 3 C 3.239912 2.076993 0.000000 4 O 3.290687 3.039856 1.413275 0.000000 5 C 2.098033 3.711983 3.668209 2.857410 0.000000 6 O 3.405985 5.120825 4.916308 3.877911 1.413858 7 C 3.804430 3.792658 2.371112 1.449710 3.217996 8 H 4.308935 4.680129 3.285379 2.054093 3.172127 9 H 4.687334 4.266546 2.615774 2.076178 4.292470 10 H 3.302426 3.491575 2.661551 2.101816 3.060103 11 C 4.232635 5.962723 5.666957 4.541967 2.416542 12 H 5.028645 6.888774 6.695999 5.574411 3.270772 13 H 4.815143 6.281421 5.625048 4.358315 2.906787 14 H 3.905815 5.662252 5.575409 4.605730 2.528259 15 C 2.075855 3.154439 4.643024 4.883282 3.717335 16 H 2.964540 3.608786 4.984948 5.299198 4.482294 17 C 3.028218 2.030937 3.810114 4.741945 4.976010 18 H 3.882973 2.907513 4.373611 5.307420 5.711041 19 H 1.444181 2.661397 3.400757 3.310457 2.016225 20 H 2.588529 1.249705 2.470328 3.381753 3.962817 21 O 4.325747 3.006719 1.278675 2.063902 4.572234 22 O 2.462385 3.618791 3.444788 2.739942 1.311688 6 7 8 9 10 6 O 0.000000 7 C 4.061498 0.000000 8 H 3.638982 1.084222 0.000000 9 H 5.127967 1.084591 1.768856 0.000000 10 H 4.015303 1.085382 1.778320 1.773178 0.000000 11 C 1.452097 4.246100 3.631133 5.246103 4.067039 12 H 2.062906 5.321796 4.662840 6.312148 5.139406 13 H 2.073872 3.892038 3.065015 4.787897 3.909717 14 H 2.101762 4.126303 3.685305 5.100386 3.680669 15 C 4.791881 4.930298 5.498643 5.665069 4.051649 16 H 5.542785 5.114037 5.741674 5.705522 4.126990 17 C 6.336644 5.040372 5.961997 5.406796 4.370411 18 H 7.043595 5.367762 6.319201 5.588431 4.614813 19 H 3.130936 4.233972 4.588344 5.148903 4.077614 20 H 5.285516 4.478836 5.260915 4.985523 4.397901 21 O 5.694840 3.162710 3.932033 3.154005 3.735469 22 O 2.071865 3.625982 3.651993 4.608656 3.763735 11 12 13 14 15 11 C 0.000000 12 H 1.082509 0.000000 13 H 1.083812 1.769318 0.000000 14 H 1.083949 1.769022 1.773119 0.000000 15 C 5.147830 5.832046 5.827727 4.422029 0.000000 16 H 5.695217 6.410290 6.282697 4.845444 1.075463 17 C 6.918924 7.784176 7.359401 6.331925 2.515349 18 H 7.459382 8.341598 7.844603 6.771252 2.991228 19 H 4.347507 5.044806 4.908180 4.374136 3.420119 20 H 6.360474 7.217799 6.706649 6.238839 3.976748 21 O 6.541181 7.543503 6.395814 6.598300 5.851089 22 O 3.404240 4.134117 3.758306 3.755464 4.447991 16 17 18 19 20 16 H 0.000000 17 C 2.494660 0.000000 18 H 2.559111 1.068122 0.000000 19 H 4.377210 4.075475 5.045486 0.000000 20 H 4.615537 2.961718 3.929468 2.420161 0.000000 21 O 6.221516 4.794613 5.357572 4.163451 2.963636 22 O 5.304257 5.246613 6.112542 1.565325 3.457349 21 22 21 O 0.000000 22 O 4.054085 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 -0.245128 -1.464536 -0.582090 2 6 0 -2.199700 -0.603618 -0.531553 3 6 0 -1.742754 1.340641 0.038495 4 8 0 -0.396924 1.714717 0.253333 5 6 0 1.499305 -0.307789 -0.438458 6 8 0 2.902142 -0.163161 -0.539089 7 6 0 -0.024422 1.608146 1.650309 8 1 0 1.002461 1.944480 1.739343 9 1 0 -0.665506 2.254284 2.240101 10 1 0 -0.114005 0.585747 2.003479 11 6 0 3.627269 -0.342035 0.706214 12 1 0 4.615123 -0.715713 0.468861 13 1 0 3.712735 0.617473 1.202891 14 1 0 3.120479 -1.046842 1.355334 15 6 0 -0.683403 -3.151387 0.545574 16 1 0 -1.121250 -3.384618 1.499783 17 6 0 -3.018497 -2.235266 0.358392 18 1 0 -3.499993 -2.466007 1.283490 19 1 0 0.120008 -0.814592 -1.818985 20 1 0 -2.242877 -0.296841 -1.742249 21 8 0 -2.181711 2.403030 -0.521556 22 8 0 1.151094 0.327626 -1.531857 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8994544 0.6149497 0.4470324 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 396.9679080778 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_Cyclobutene_min_PM6_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993370 0.038947 0.006026 -0.107994 Ang= 13.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.767023270355 A.U. after 25 cycles NFock= 24 Conv=0.53D-08 -V/T= 1.0206 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 -0.045877157 0.044194224 0.024386203 2 6 0.014187034 -0.065050020 -0.027594478 3 6 0.090637398 0.058331858 0.024346931 4 8 -0.044494275 -0.018971419 -0.021589606 5 6 0.080088900 0.034072092 0.005454997 6 8 -0.046539170 -0.000518849 0.004216411 7 6 0.000422722 0.000634820 -0.006318666 8 1 0.007631072 -0.002164655 -0.000077497 9 1 -0.001444539 0.001632046 0.006455568 10 1 -0.000563125 0.000144260 -0.004742926 11 6 -0.003492020 0.005441255 -0.002654990 12 1 0.007325062 -0.000248459 -0.004014900 13 1 0.002058065 0.000182474 0.006420743 14 1 -0.004297324 0.001205874 -0.002638125 15 6 0.083655554 0.013106385 0.016112806 16 1 0.003965794 -0.006206373 0.027704375 17 6 0.097070269 -0.036787929 0.034168223 18 1 0.005050510 0.005077240 0.027812268 19 1 -0.041596664 -0.014335896 0.003359066 20 1 -0.076454656 -0.020003137 0.001778671 21 8 -0.071029713 -0.001119356 -0.078835124 22 8 -0.056303737 0.001383564 -0.033749952 ------------------------------------------------------------------- Cartesian Forces: Max 0.097070269 RMS 0.034772759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.123472181 RMS 0.027229745 Search for a local minimum. Step number 3 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 0.921 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.53094. Iteration 1 RMS(Cart)= 0.32234952 RMS(Int)= 0.03002467 Iteration 2 RMS(Cart)= 0.04735945 RMS(Int)= 0.00321784 Iteration 3 RMS(Cart)= 0.00055513 RMS(Int)= 0.00318018 Iteration 4 RMS(Cart)= 0.00000612 RMS(Int)= 0.00318018 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00318018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.03716 -0.07440 -0.12287 0.00000 -0.12356 3.91360 R2 3.96471 -0.05332 -0.23524 0.00000 -0.23524 3.72947 R3 3.92280 -0.09251 -0.22933 0.00000 -0.22813 3.69467 R4 2.72911 -0.04208 -0.24267 0.00000 -0.24267 2.48644 R5 3.92495 -0.09115 -0.23725 0.00000 -0.23725 3.68770 R6 3.83791 -0.12347 -0.30906 0.00000 -0.31026 3.52766 R7 2.36160 -0.07743 -0.29406 0.00000 -0.29406 2.06754 R8 2.67070 0.00176 -0.03226 0.00000 -0.03226 2.63845 R9 2.41635 -0.09435 -0.31115 0.00000 -0.31115 2.10520 R10 2.73956 -0.00532 0.03802 0.00000 0.03802 2.77757 R11 2.67180 -0.02746 -0.03113 0.00000 -0.03113 2.64067 R12 2.47873 -0.05197 -0.24659 0.00000 -0.24659 2.23214 R13 2.74407 -0.00634 0.04262 0.00000 0.04262 2.78668 R14 2.04888 0.00506 0.02743 0.00000 0.02743 2.07631 R15 2.04958 0.00645 0.02814 0.00000 0.02814 2.07772 R16 2.05107 0.00408 0.02967 0.00000 0.02967 2.08074 R17 2.04565 0.00566 0.02413 0.00000 0.02413 2.06977 R18 2.04811 0.00584 0.02664 0.00000 0.02664 2.07475 R19 2.04837 0.00511 0.02690 0.00000 0.02690 2.07527 R20 2.03233 -0.00085 0.01054 0.00000 0.01054 2.04287 R21 4.75332 -0.01821 -0.12077 0.00000 -0.12024 4.63308 R22 2.01846 -0.00171 -0.00362 0.00000 -0.00362 2.01484 A1 2.13756 -0.01040 0.05444 0.00000 0.05518 2.19274 A2 1.69255 0.01087 0.01019 0.00000 0.00781 1.70036 A3 1.64107 -0.00751 -0.00529 0.00000 -0.00308 1.63799 A4 2.19739 -0.00050 -0.02542 0.00000 -0.02578 2.17160 A5 1.15959 -0.00294 -0.03190 0.00000 -0.02929 1.13029 A6 2.65589 0.00299 0.02415 0.00000 0.02195 2.67784 A7 1.75426 0.00224 0.11893 0.00000 0.12688 1.88114 A8 1.62629 0.00853 0.00069 0.00000 0.00437 1.63066 A9 1.67862 0.00044 -0.01590 0.00000 -0.01793 1.66069 A10 2.37530 -0.01158 -0.07647 0.00000 -0.08254 2.29275 A11 1.61451 0.01040 0.04302 0.00000 0.03959 1.65410 A12 2.22409 -0.00386 -0.00369 0.00000 -0.00652 2.21757 A13 2.09324 -0.03094 -0.00249 0.00000 -0.00095 2.09229 A14 2.19201 -0.03017 -0.16450 0.00000 -0.16711 2.02490 A15 1.74525 0.06215 0.21704 0.00000 0.22258 1.96784 A16 1.95165 0.02099 0.04135 0.00000 0.04135 1.99300 A17 2.63935 0.00751 -0.04761 0.00000 -0.04505 2.59430 A18 1.56009 -0.05195 -0.23621 0.00000 -0.23628 1.32381 A19 1.72593 0.04558 0.23312 0.00000 0.22714 1.95308 A20 2.00626 0.00539 0.09709 0.00000 0.09709 2.10335 A21 1.87516 -0.00972 -0.03623 0.00000 -0.03634 1.83882 A22 1.90534 0.00061 -0.00547 0.00000 -0.00580 1.89954 A23 1.94077 -0.00054 0.03076 0.00000 0.03076 1.97153 A24 1.90749 0.00262 -0.00332 0.00000 -0.00383 1.90365 A25 1.92161 0.00299 0.01125 0.00000 0.01147 1.93307 A26 1.91287 0.00386 0.00225 0.00000 0.00204 1.91492 A27 1.88619 -0.00917 -0.02497 0.00000 -0.02506 1.86112 A28 1.90004 -0.00340 -0.01085 0.00000 -0.01106 1.88898 A29 1.93927 0.00238 0.02923 0.00000 0.02926 1.96853 A30 1.91147 0.00353 0.00078 0.00000 0.00041 1.91188 A31 1.91082 0.00328 0.00022 0.00000 0.00037 1.91119 A32 1.91567 0.00323 0.00513 0.00000 0.00505 1.92072 A33 2.41008 -0.03238 -0.07960 0.00000 -0.07867 2.33140 A34 1.42995 -0.01669 -0.02717 0.00000 -0.02653 1.40342 A35 1.33570 -0.00517 -0.00193 0.00000 -0.00151 1.33419 A36 1.52172 -0.00247 0.01431 0.00000 0.01216 1.53388 A37 2.39619 -0.02425 -0.07643 0.00000 -0.07738 2.31881 A38 1.84975 0.01197 0.04807 0.00000 0.05355 1.90330 D1 -0.18203 -0.01112 -0.08666 0.00000 -0.08473 -0.26676 D2 -2.59220 -0.00242 -0.03710 0.00000 -0.04123 -2.63343 D3 1.45360 -0.00011 -0.03092 0.00000 -0.03265 1.42094 D4 2.28042 -0.00946 -0.06263 0.00000 -0.05766 2.22277 D5 -0.12974 -0.00076 -0.01308 0.00000 -0.01416 -0.14390 D6 -2.36713 0.00155 -0.00690 0.00000 -0.00558 -2.37271 D7 -1.30815 -0.00488 -0.03448 0.00000 -0.03151 -1.33966 D8 2.56487 0.00382 0.01508 0.00000 0.01198 2.57685 D9 0.32749 0.00613 0.02126 0.00000 0.02056 0.34804 D10 -2.93677 -0.00592 -0.00487 0.00000 -0.00772 -2.94449 D11 -1.05971 -0.00259 0.01324 0.00000 0.01760 -1.04211 D12 1.08317 -0.01045 -0.06671 0.00000 -0.06849 1.01468 D13 2.96024 -0.00711 -0.04860 0.00000 -0.04317 2.91706 D14 -1.55379 -0.01205 -0.06286 0.00000 -0.06905 -1.62284 D15 0.32327 -0.00872 -0.04476 0.00000 -0.04373 0.27953 D16 -0.92989 0.00293 -0.02039 0.00000 -0.01926 -0.94915 D17 0.10554 -0.00218 0.00562 0.00000 0.00523 0.11077 D18 1.49860 -0.00070 0.05342 0.00000 0.05296 1.55156 D19 2.53403 -0.00582 0.07943 0.00000 0.07745 2.61148 D20 -2.89408 -0.00517 -0.05043 0.00000 -0.05040 -2.94448 D21 -1.85865 -0.01029 -0.02443 0.00000 -0.02592 -1.88457 D22 0.00987 -0.01760 -0.16126 0.00000 -0.15147 -0.14160 D23 2.29940 0.01082 0.01718 0.00000 0.01923 2.31863 D24 1.85835 -0.00774 -0.05411 0.00000 -0.05433 1.80402 D25 -2.13530 0.02068 0.12432 0.00000 0.11637 -2.01893 D26 -1.67887 -0.02019 -0.15725 0.00000 -0.15521 -1.83408 D27 0.61066 0.00823 0.02119 0.00000 0.01549 0.62615 D28 0.10631 -0.00161 0.00725 0.00000 0.00741 0.11372 D29 2.03814 0.00509 0.07262 0.00000 0.07027 2.10841 D30 -1.79148 -0.00973 -0.14699 0.00000 -0.14404 -1.93553 D31 0.14035 -0.00302 -0.08162 0.00000 -0.08119 0.05916 D32 1.85632 0.00491 -0.01324 0.00000 -0.01317 1.84314 D33 -2.49504 0.01162 0.05213 0.00000 0.04968 -2.44535 D34 -1.65381 0.00256 -0.03528 0.00000 -0.02426 -1.67807 D35 2.15839 0.00865 -0.02302 0.00000 -0.03404 2.12435 D36 -3.10577 -0.00050 0.00935 0.00000 0.00872 -3.09705 D37 -1.03910 -0.00254 -0.01877 0.00000 -0.01848 -1.05758 D38 1.07354 0.00234 -0.00013 0.00000 0.00021 1.07375 D39 -1.65396 -0.00612 -0.01629 0.00000 -0.02503 -1.67900 D40 2.79308 0.01419 0.07756 0.00000 0.08631 2.87938 D41 2.63788 0.00117 0.00990 0.00000 0.00946 2.64733 D42 -1.57056 -0.00175 -0.01002 0.00000 -0.00976 -1.58032 D43 0.54113 0.00154 0.00762 0.00000 0.00781 0.54894 D44 -0.11035 0.00089 -0.01076 0.00000 -0.01164 -0.12199 D45 -2.53105 0.02477 0.05400 0.00000 0.05254 -2.47850 D46 2.39921 -0.02421 -0.08691 0.00000 -0.08724 2.31198 D47 -0.02148 -0.00033 -0.02215 0.00000 -0.02305 -0.04454 Item Value Threshold Converged? Maximum Force 0.123472 0.000450 NO RMS Force 0.027230 0.000300 NO Maximum Displacement 0.837476 0.001800 NO RMS Displacement 0.323057 0.001200 NO Predicted change in Energy=-1.876737D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.210777 -1.466449 0.027814 2 6 0 0.716116 0.164119 1.204910 3 6 0 0.901559 -0.370846 3.072414 4 8 0 1.141665 -1.708560 3.392193 5 6 0 2.162106 -3.082401 0.643093 6 8 0 2.825018 -4.270652 0.324836 7 6 0 -0.066320 -2.471544 3.737182 8 1 0 0.290347 -3.475683 4.004980 9 1 0 -0.537669 -2.011133 4.617361 10 1 0 -0.792492 -2.522801 2.911091 11 6 0 2.104457 -5.557181 0.339864 12 1 0 2.606187 -6.206057 -0.385985 13 1 0 2.195940 -5.990381 1.344539 14 1 0 1.045122 -5.454582 0.069134 15 6 0 -0.407979 -1.486991 -1.068435 16 1 0 -1.463629 -1.521421 -0.838081 17 6 0 -0.790365 0.584601 0.185848 18 1 0 -1.827183 0.662075 0.422070 19 1 0 2.505182 -1.319292 0.212486 20 1 0 1.703665 0.631315 1.145553 21 8 0 1.457358 0.335795 3.730284 22 8 0 2.917732 -2.201385 0.862340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.070989 0.000000 3 C 3.250469 1.951448 0.000000 4 O 3.373787 2.910709 1.396205 0.000000 5 C 1.973549 3.598114 3.852676 3.238254 0.000000 6 O 3.249239 4.988907 5.143672 4.336666 1.397383 7 C 4.049766 3.737824 2.406582 1.469827 3.861660 8 H 4.549951 4.611923 3.298980 2.054988 3.867872 9 H 4.941425 4.236569 2.673720 2.100655 4.922520 10 H 3.666368 3.522285 2.743491 2.153001 3.766513 11 C 4.198825 5.950553 5.984301 5.005553 2.493954 12 H 4.958053 6.832457 6.993995 6.053671 3.318650 13 H 4.813551 6.331449 6.019979 4.861931 2.991574 14 H 3.991786 5.741780 5.906324 5.008465 2.684087 15 C 1.955136 3.026195 4.484117 4.727335 3.475629 16 H 2.811626 3.430181 4.712738 4.971699 4.216216 17 C 2.869904 1.866755 3.479619 4.389986 4.730017 18 H 3.730315 2.707243 3.941736 4.822406 5.475799 19 H 1.315767 2.527088 3.413260 3.481558 1.847073 20 H 2.427528 1.094097 2.315274 3.292150 3.775489 21 O 4.125186 2.637504 1.114023 2.096033 4.659558 22 O 2.037219 3.249628 3.507172 3.130087 1.181199 6 7 8 9 10 6 O 0.000000 7 C 4.820864 0.000000 8 H 4.538721 1.098737 0.000000 9 H 5.902445 1.099483 1.790399 0.000000 10 H 4.778084 1.101081 1.810281 1.799471 0.000000 11 C 1.474650 5.076928 4.588758 6.152420 4.920466 12 H 2.073391 6.171661 5.665566 7.246703 5.999009 13 H 2.095949 4.819209 4.127098 5.832529 4.838277 14 H 2.152930 4.856788 4.469520 5.920214 4.477598 15 C 4.488011 4.917320 5.493824 5.711377 4.130059 16 H 5.225240 4.877318 5.509156 5.555093 3.938207 17 C 6.055064 4.740911 5.677994 5.141983 4.133147 18 H 6.781167 4.889803 5.868749 5.139003 4.172439 19 H 2.970765 4.512626 4.892702 5.398195 4.427817 20 H 5.095124 4.413289 5.200117 4.905054 4.392764 21 O 5.889560 3.194181 3.995589 3.205481 3.728870 22 O 2.139946 4.152381 4.289892 5.106483 4.250465 11 12 13 14 15 11 C 0.000000 12 H 1.095276 0.000000 13 H 1.097908 1.791517 0.000000 14 H 1.098186 1.791305 1.799478 0.000000 15 C 4.986190 5.640968 5.734402 4.375768 0.000000 16 H 5.514177 6.222026 6.174777 4.752538 1.081039 17 C 6.791554 7.614237 7.313752 6.313032 2.451722 18 H 7.358240 8.214558 7.828898 6.766697 2.975606 19 H 4.258698 4.924312 4.816249 4.387818 3.186752 20 H 6.253579 7.064688 6.642950 6.215343 3.721291 21 O 6.829410 7.814045 6.801307 6.863120 5.461660 22 O 3.492243 4.206278 3.887157 3.836552 3.911344 16 17 18 19 20 16 H 0.000000 17 C 2.436606 0.000000 18 H 2.547118 1.066206 0.000000 19 H 4.110475 3.806067 4.768556 0.000000 20 H 4.312867 2.672714 3.604339 2.306059 0.000000 21 O 5.731611 4.204424 4.673215 4.026431 2.613203 22 O 4.748695 4.687147 5.559448 1.170725 3.094892 21 22 21 O 0.000000 22 O 4.098179 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 0.204106 -1.404160 -0.394873 2 6 0 -1.821066 -0.994060 -0.534478 3 6 0 -2.065405 0.916183 -0.219168 4 8 0 -0.987421 1.694209 0.207464 5 6 0 1.653789 -0.065625 -0.435407 6 8 0 3.020097 0.211066 -0.531964 7 6 0 -0.928242 1.895321 1.662264 8 1 0 -0.066150 2.555562 1.829901 9 1 0 -1.843734 2.410420 1.986936 10 1 0 -0.813393 0.953923 2.221689 11 6 0 3.829588 0.419105 0.682958 12 1 0 4.851225 0.111444 0.435504 13 1 0 3.816942 1.489944 0.924920 14 1 0 3.468264 -0.164819 1.539982 15 6 0 0.078314 -2.858121 0.906177 16 1 0 -0.370794 -2.944882 1.885676 17 6 0 -2.306900 -2.483912 0.479957 18 1 0 -2.845296 -2.594985 1.393516 19 1 0 0.476762 -0.908231 -1.582710 20 1 0 -1.828907 -0.908030 -1.625159 21 8 0 -2.722882 1.450677 -0.942415 22 8 0 1.101455 0.075456 -1.469938 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9806144 0.5742605 0.4525472 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 399.2479313717 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_Cyclobutene_min_PM6_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990866 0.070736 0.017042 -0.113537 Ang= 15.50 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) = 0.639693341416 A.U. after 22 cycles NFock= 21 Conv=0.56D-08 -V/T= 1.0168 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 -0.156015272 0.062402943 -0.020591686 2 6 -0.065348314 -0.076445706 -0.027017921 3 6 -0.046949507 -0.069900335 -0.167602395 4 8 -0.046035069 -0.036757499 -0.006636599 5 6 -0.093738285 -0.106655461 -0.042435720 6 8 -0.020678836 -0.009589152 0.013138664 7 6 0.006099442 0.004025807 -0.002252243 8 1 0.003281112 0.003360243 -0.002637810 9 1 0.002555883 0.000083842 -0.001362432 10 1 0.008100295 0.002129030 0.000876746 11 6 -0.004357799 0.015329930 0.003460534 12 1 0.004025532 0.006547503 -0.000679030 13 1 0.001704294 0.004127405 -0.000891188 14 1 0.004272537 0.004121368 0.000404119 15 6 0.087443862 0.014735456 0.031884478 16 1 0.011018722 -0.006545244 0.021197182 17 6 0.113141855 -0.045620125 0.044594628 18 1 0.008774929 0.004213206 0.024616919 19 1 -0.010165738 0.056780087 -0.026419678 20 1 -0.027079144 0.006410587 -0.003282199 21 8 0.063978122 0.128892111 0.095147367 22 8 0.155971380 0.038354004 0.066488264 ------------------------------------------------------------------- Cartesian Forces: Max 0.167602395 RMS 0.054112158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.169865477 RMS 0.037281857 Search for a local minimum. Step number 4 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00232 0.00245 0.01131 0.01292 Eigenvalues --- 0.01295 0.01295 0.01295 0.01859 0.01883 Eigenvalues --- 0.02118 0.02250 0.02400 0.02962 0.03865 Eigenvalues --- 0.04084 0.04568 0.05110 0.05994 0.06389 Eigenvalues --- 0.06842 0.07454 0.08428 0.09097 0.09646 Eigenvalues --- 0.09899 0.10022 0.10061 0.10668 0.10742 Eigenvalues --- 0.11133 0.13851 0.15708 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16078 0.20426 Eigenvalues --- 0.21579 0.23720 0.24869 0.24971 0.25003 Eigenvalues --- 0.28873 0.37083 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37231 0.39600 Eigenvalues --- 0.40798 0.40982 0.40989 0.40989 0.82591 RFO step: Lambda=-2.43251708D-01 EMin= 2.29390487D-03 Quartic linear search produced a step of -0.08384. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.651 Iteration 1 RMS(Cart)= 0.11828725 RMS(Int)= 0.00684004 Iteration 2 RMS(Cart)= 0.00964003 RMS(Int)= 0.00038558 Iteration 3 RMS(Cart)= 0.00003758 RMS(Int)= 0.00038464 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00038464 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.91360 -0.07975 0.01036 -0.16047 -0.14887 3.76473 R2 3.72947 0.07417 0.01972 0.04107 0.06079 3.79025 R3 3.69467 -0.11210 0.01913 -0.22876 -0.20934 3.48534 R4 2.48644 -0.00736 0.02034 -0.04844 -0.02810 2.45834 R5 3.68770 -0.09041 0.01989 -0.20083 -0.18094 3.50676 R6 3.52766 -0.14196 0.02601 -0.29377 -0.26775 3.25991 R7 2.06754 -0.02153 0.02465 -0.08380 -0.05915 2.00840 R8 2.63845 0.01880 0.00270 0.01056 0.01327 2.65171 R9 2.10520 0.16987 0.02609 0.05174 0.07782 2.18302 R10 2.77757 -0.02271 -0.00319 -0.01409 -0.01728 2.76029 R11 2.64067 -0.02811 0.00261 -0.02875 -0.02614 2.61453 R12 2.23214 0.14072 0.02067 0.05402 0.07469 2.30683 R13 2.78668 -0.02902 -0.00357 -0.01804 -0.02162 2.76507 R14 2.07631 -0.00265 -0.00230 0.00152 -0.00078 2.07553 R15 2.07772 -0.00215 -0.00236 0.00245 0.00009 2.07781 R16 2.08074 -0.00610 -0.00249 -0.00097 -0.00346 2.07728 R17 2.06977 -0.00158 -0.00202 0.00232 0.00029 2.07007 R18 2.07475 -0.00230 -0.00223 0.00204 -0.00019 2.07455 R19 2.07527 -0.00384 -0.00226 0.00078 -0.00148 2.07379 R20 2.04287 -0.00603 -0.00088 -0.00374 -0.00463 2.03824 R21 4.63308 -0.01371 0.01008 -0.04974 -0.04091 4.59217 R22 2.01484 -0.00277 0.00030 -0.00260 -0.00229 2.01254 A1 2.19274 0.00413 -0.00463 -0.00456 -0.00995 2.18279 A2 1.70036 0.02170 -0.00066 0.02768 0.02814 1.72850 A3 1.63799 -0.01878 0.00026 -0.02297 -0.02353 1.61446 A4 2.17160 -0.03575 0.00216 -0.03574 -0.03401 2.13759 A5 1.13029 0.04655 0.00246 0.04866 0.05160 1.18189 A6 2.67784 -0.01632 -0.00184 -0.01720 -0.01897 2.65887 A7 1.88114 0.00360 -0.01064 0.00618 -0.00550 1.87564 A8 1.63066 0.00315 -0.00037 0.01650 0.01710 1.64776 A9 1.66069 0.00286 0.00150 0.00410 0.00537 1.66606 A10 2.29275 -0.01134 0.00692 -0.02428 -0.01724 2.27551 A11 1.65410 0.00932 -0.00332 0.01877 0.01580 1.66990 A12 2.21757 -0.00248 0.00055 -0.00886 -0.00850 2.20907 A13 2.09229 -0.02651 0.00008 -0.03318 -0.03310 2.05919 A14 2.02490 -0.00232 0.01401 -0.01973 -0.00555 2.01934 A15 1.96784 0.03471 -0.01866 0.07376 0.05493 2.02277 A16 1.99300 0.01034 -0.00347 0.02069 0.01722 2.01022 A17 2.59430 -0.00603 0.00378 0.00073 0.00446 2.59876 A18 1.32381 0.12397 0.01981 0.06722 0.08685 1.41066 A19 1.95308 -0.09584 -0.01904 -0.03817 -0.05741 1.89567 A20 2.10335 -0.02268 -0.00814 -0.01139 -0.01953 2.08383 A21 1.83882 -0.00577 0.00305 -0.01335 -0.01033 1.82848 A22 1.89954 0.00057 0.00049 0.00104 0.00154 1.90108 A23 1.97153 -0.00737 -0.00258 -0.00640 -0.00901 1.96252 A24 1.90365 0.00384 0.00032 0.00530 0.00564 1.90929 A25 1.93307 0.00353 -0.00096 0.00506 0.00402 1.93710 A26 1.91492 0.00510 -0.00017 0.00793 0.00776 1.92268 A27 1.86112 -0.00983 0.00210 -0.01639 -0.01433 1.84680 A28 1.88898 -0.00293 0.00093 -0.00528 -0.00437 1.88461 A29 1.96853 -0.00405 -0.00245 -0.00126 -0.00374 1.96478 A30 1.91188 0.00570 -0.00003 0.00752 0.00746 1.91934 A31 1.91119 0.00601 -0.00003 0.00767 0.00759 1.91878 A32 1.92072 0.00489 -0.00042 0.00727 0.00684 1.92756 A33 2.33140 -0.03046 0.00660 -0.06115 -0.05490 2.27651 A34 1.40342 -0.02588 0.00222 -0.03977 -0.03864 1.36478 A35 1.33419 0.00472 0.00013 -0.00022 -0.00048 1.33370 A36 1.53388 0.00174 -0.00102 -0.00358 -0.00561 1.52827 A37 2.31881 -0.02235 0.00649 -0.04700 -0.04005 2.27876 A38 1.90330 0.00985 -0.00449 0.02400 0.01958 1.92287 D1 -0.26676 0.01698 0.00710 0.01030 0.01737 -0.24939 D2 -2.63343 0.02665 0.00346 0.02658 0.03024 -2.60319 D3 1.42094 0.02825 0.00274 0.03232 0.03513 1.45607 D4 2.22277 -0.00922 0.00483 -0.01781 -0.01330 2.20946 D5 -0.14390 0.00045 0.00119 -0.00154 -0.00043 -0.14434 D6 -2.37271 0.00205 0.00047 0.00421 0.00446 -2.36826 D7 -1.33966 -0.02620 0.00264 -0.03501 -0.03267 -1.37233 D8 2.57685 -0.01653 -0.00100 -0.01873 -0.01980 2.55705 D9 0.34804 -0.01493 -0.00172 -0.01299 -0.01491 0.33313 D10 -2.94449 -0.01533 0.00065 -0.03676 -0.03555 -2.98003 D11 -1.04211 0.00089 -0.00148 0.00005 -0.00080 -1.04291 D12 1.01468 -0.00787 0.00574 -0.02745 -0.02215 0.99253 D13 2.91706 0.00834 0.00362 0.00936 0.01259 2.92965 D14 -1.62284 -0.00436 0.00579 -0.02405 -0.01846 -1.64130 D15 0.27953 0.01185 0.00367 0.01277 0.01628 0.29582 D16 -0.94915 -0.00285 0.00161 -0.00321 -0.00155 -0.95070 D17 0.11077 -0.00403 -0.00044 -0.00625 -0.00657 0.10419 D18 1.55156 -0.00796 -0.00444 -0.01485 -0.01942 1.53214 D19 2.61148 -0.00914 -0.00649 -0.01789 -0.02444 2.58703 D20 -2.94448 0.01168 0.00423 0.00913 0.01295 -2.93153 D21 -1.88457 0.01050 0.00217 0.00609 0.00793 -1.87664 D22 -0.14160 -0.01006 0.01270 -0.03408 -0.02228 -0.16388 D23 2.31863 0.01232 -0.00161 0.02542 0.02323 2.34186 D24 1.80402 -0.00931 0.00456 -0.01947 -0.01445 1.78957 D25 -2.01893 0.01307 -0.00976 0.04003 0.03106 -1.98787 D26 -1.83408 -0.01663 0.01301 -0.04544 -0.03247 -1.86655 D27 0.62615 0.00575 -0.00130 0.01407 0.01304 0.63919 D28 0.11372 -0.00381 -0.00062 -0.00503 -0.00560 0.10812 D29 2.10841 0.00341 -0.00589 0.00758 0.00166 2.11007 D30 -1.93553 -0.00625 0.01208 -0.01803 -0.00598 -1.94151 D31 0.05916 0.00098 0.00681 -0.00542 0.00128 0.06044 D32 1.84314 0.00179 0.00110 0.01133 0.01269 1.85584 D33 -2.44535 0.00902 -0.00417 0.02394 0.01996 -2.42540 D34 -1.67807 0.00847 0.00203 0.02346 0.02502 -1.65305 D35 2.12435 -0.00079 0.00285 -0.00205 0.00127 2.12562 D36 -3.09705 -0.00207 -0.00073 -0.00269 -0.00335 -3.10040 D37 -1.05758 -0.00034 0.00155 -0.00300 -0.00146 -1.05904 D38 1.07375 0.00164 -0.00002 0.00358 0.00350 1.07725 D39 -1.67900 0.04350 0.00210 0.04378 0.04590 -1.63310 D40 2.87938 -0.03932 -0.00724 -0.02755 -0.03481 2.84457 D41 2.64733 -0.00042 -0.00079 0.00063 -0.00014 2.64719 D42 -1.58032 -0.00046 0.00082 -0.00195 -0.00112 -1.58144 D43 0.54894 0.00104 -0.00065 0.00273 0.00204 0.55098 D44 -0.12199 0.00236 0.00098 0.00213 0.00298 -0.11901 D45 -2.47850 0.02322 -0.00440 0.04832 0.04396 -2.43454 D46 2.31198 -0.02090 0.00731 -0.04623 -0.03871 2.27327 D47 -0.04454 -0.00004 0.00193 -0.00005 0.00227 -0.04227 Item Value Threshold Converged? Maximum Force 0.169865 0.000450 NO RMS Force 0.037282 0.000300 NO Maximum Displacement 0.433920 0.001800 NO RMS Displacement 0.122911 0.001200 NO Predicted change in Energy=-1.400788D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.179375 -1.424594 0.058451 2 6 0 0.698699 0.139995 1.194196 3 6 0 0.909288 -0.371846 2.965433 4 8 0 1.144704 -1.728630 3.235172 5 6 0 2.152651 -3.057387 0.698466 6 8 0 2.795576 -4.245883 0.401258 7 6 0 -0.044503 -2.513944 3.555583 8 1 0 0.335708 -3.520649 3.775360 9 1 0 -0.515200 -2.096502 4.457334 10 1 0 -0.767130 -2.538084 2.727587 11 6 0 2.036822 -5.496865 0.419227 12 1 0 2.536396 -6.159303 -0.296015 13 1 0 2.103008 -5.918853 1.430524 14 1 0 0.987433 -5.357268 0.130105 15 6 0 -0.352678 -1.522042 -0.963793 16 1 0 -1.387444 -1.594468 -0.668210 17 6 0 -0.728741 0.517794 0.302262 18 1 0 -1.745511 0.574375 0.614007 19 1 0 2.454329 -1.212573 0.206364 20 1 0 1.643324 0.619782 1.110365 21 8 0 1.466454 0.381050 3.641608 22 8 0 2.995033 -2.213558 0.960206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.992211 0.000000 3 C 3.103509 1.855697 0.000000 4 O 3.191425 2.802903 1.403226 0.000000 5 C 2.005716 3.547249 3.727899 3.035858 0.000000 6 O 3.269448 4.925603 5.014104 4.134368 1.383548 7 C 3.861929 3.629310 2.417971 1.460683 3.644988 8 H 4.349784 4.493827 3.301505 2.039022 3.603217 9 H 4.761639 4.138059 2.688749 2.093870 4.708484 10 H 3.486119 3.416438 2.749461 2.137281 3.593345 11 C 4.177172 5.845112 5.832695 4.788007 2.458138 12 H 4.938079 6.728968 6.839532 5.834120 3.279959 13 H 4.788950 6.223951 5.877942 4.661873 2.954041 14 H 3.938007 5.606742 5.735820 4.778408 2.640117 15 C 1.844360 2.919704 4.284195 4.462750 3.375953 16 H 2.673098 3.290730 4.469132 4.654692 4.066965 17 C 2.733720 1.725069 3.250704 4.142244 4.608831 18 H 3.586012 2.549405 3.670490 4.530749 5.328462 19 H 1.300900 2.426415 3.272069 3.339926 1.933006 20 H 2.345473 1.062799 2.227871 3.206004 3.735057 21 O 4.022658 2.576312 1.155205 2.172432 4.577751 22 O 2.175372 3.296531 3.429748 2.972262 1.220722 6 7 8 9 10 6 O 0.000000 7 C 4.584259 0.000000 8 H 4.238098 1.098324 0.000000 9 H 5.659755 1.099531 1.793691 0.000000 10 H 4.584894 1.099250 1.810942 1.802912 0.000000 11 C 1.463212 4.802756 4.250041 5.863582 4.684555 12 H 2.052935 5.897838 5.327441 6.957940 5.759226 13 H 2.082755 4.552042 3.791172 5.534163 4.620569 14 H 2.139646 4.569823 4.133497 5.622758 4.215827 15 C 4.381116 4.637198 5.189207 5.453901 3.851025 16 H 5.066697 4.526517 5.140499 5.223413 3.578636 17 C 5.926485 4.499302 5.431803 4.913732 3.901547 18 H 6.625830 4.591733 5.576275 4.839257 3.887396 19 H 3.058660 4.376642 4.749052 5.260245 4.300156 20 H 5.050268 4.318344 5.094627 4.820749 4.289267 21 O 5.803011 3.266708 4.064447 3.275763 3.787569 22 O 2.117203 4.008116 4.087247 4.956343 4.169271 11 12 13 14 15 11 C 0.000000 12 H 1.095431 0.000000 13 H 1.097805 1.796268 0.000000 14 H 1.097405 1.795586 1.803046 0.000000 15 C 4.839595 5.504259 5.576297 4.207311 0.000000 16 H 5.304415 6.030984 5.940391 4.520620 1.078590 17 C 6.621039 7.456721 7.121952 6.123010 2.430072 18 H 7.155693 8.031519 7.592088 6.548857 2.970590 19 H 4.309847 4.972852 4.875557 4.397283 3.056849 20 H 6.168134 6.980793 6.562587 6.092309 3.587975 21 O 6.727477 7.708818 6.706926 6.744509 5.304782 22 O 3.462792 4.166214 3.840067 3.821314 3.922644 16 17 18 19 20 16 H 0.000000 17 C 2.416062 0.000000 18 H 2.544833 1.064992 0.000000 19 H 3.958528 3.624266 4.582359 0.000000 20 H 4.153527 2.508013 3.425294 2.198288 0.000000 21 O 5.533709 3.998601 4.418197 3.913621 2.548620 22 O 4.716049 4.664727 5.510462 1.364775 3.142846 21 22 21 O 0.000000 22 O 4.032178 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 0.074251 -1.395762 -0.408840 2 6 0 -1.855684 -0.909159 -0.495276 3 6 0 -1.984644 0.915361 -0.182054 4 8 0 -0.833313 1.592588 0.247880 5 6 0 1.595181 -0.088965 -0.452994 6 8 0 2.956145 0.142195 -0.545449 7 6 0 -0.707236 1.747190 1.694877 8 1 0 0.214399 2.327921 1.835078 9 1 0 -1.564157 2.326616 2.067595 10 1 0 -0.647240 0.781433 2.216477 11 6 0 3.747872 0.268841 0.678527 12 1 0 4.757608 -0.065725 0.416862 13 1 0 3.765971 1.329203 0.962218 14 1 0 3.352842 -0.341202 1.500777 15 6 0 -0.025633 -2.757557 0.831000 16 1 0 -0.446191 -2.769945 1.824144 17 6 0 -2.372819 -2.246903 0.463303 18 1 0 -2.903422 -2.273454 1.386322 19 1 0 0.300747 -0.942771 -1.607105 20 1 0 -1.894371 -0.836930 -1.554912 21 8 0 -2.674661 1.499562 -0.901139 22 8 0 1.081340 0.173978 -1.528630 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0561343 0.5948089 0.4825605 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 404.5474518354 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_Cyclobutene_min_PM6_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999720 -0.011994 -0.007195 0.019072 Ang= -2.71 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) = 0.492502227581 A.U. after 22 cycles NFock= 21 Conv=0.73D-08 -V/T= 1.0129 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 -0.113115146 0.039785525 -0.004440766 2 6 -0.084705797 -0.082570644 -0.020186852 3 6 -0.005432024 -0.021174028 -0.117701680 4 8 -0.036271283 -0.009944581 -0.004317782 5 6 -0.025904259 -0.011301855 -0.026939956 6 8 -0.027900788 -0.012261207 0.009791096 7 6 0.002759267 0.004971231 -0.001435475 8 1 0.002802625 0.002507790 -0.001914374 9 1 0.001830519 -0.000389989 -0.001131544 10 1 0.006259115 0.001489433 0.000874858 11 6 -0.003718471 0.009118172 0.000880390 12 1 0.002847062 0.003957331 -0.000435505 13 1 0.001290343 0.002756446 -0.001028819 14 1 0.003795910 0.002409324 0.000287595 15 6 0.095794177 0.022002643 0.034048371 16 1 0.011782782 -0.007193561 0.019869288 17 6 0.114982355 -0.045538328 0.046117512 18 1 0.009202121 0.004330615 0.020083597 19 1 -0.031846629 0.024266135 -0.023067306 20 1 -0.009062321 0.014361307 -0.006089954 21 8 0.016613982 0.054495754 0.043677140 22 8 0.067996459 0.003922486 0.033060167 ------------------------------------------------------------------- Cartesian Forces: Max 0.117701680 RMS 0.036936276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.143773318 RMS 0.026270844 Search for a local minimum. Step number 5 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.47D-01 DEPred=-1.40D-01 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 4.92D-01 DXNew= 8.4853D-01 1.4772D+00 Trust test= 1.05D+00 RLast= 4.92D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 0.945 exceeds DXMaxT= 0.849 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.18094867 RMS(Int)= 0.04355110 Iteration 2 RMS(Cart)= 0.06974303 RMS(Int)= 0.01316441 Iteration 3 RMS(Cart)= 0.01726804 RMS(Int)= 0.00257351 Iteration 4 RMS(Cart)= 0.00020232 RMS(Int)= 0.00257114 Iteration 5 RMS(Cart)= 0.00000076 RMS(Int)= 0.00257114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.76473 -0.07145 -0.29774 0.00000 -0.28823 3.47650 R2 3.79025 0.01505 0.12157 0.00000 0.12157 3.91183 R3 3.48534 -0.11725 -0.41867 0.00000 -0.41544 3.06990 R4 2.45834 -0.02988 -0.05619 0.00000 -0.05619 2.40215 R5 3.50676 -0.08833 -0.36189 0.00000 -0.36189 3.14487 R6 3.25991 -0.14377 -0.53550 0.00000 -0.53530 2.72460 R7 2.00840 -0.00109 -0.11829 0.00000 -0.11829 1.89011 R8 2.65171 -0.00400 0.02654 0.00000 0.02654 2.67825 R9 2.18302 0.06910 0.15565 0.00000 0.15565 2.33867 R10 2.76029 -0.01652 -0.03456 0.00000 -0.03456 2.72573 R11 2.61453 -0.01818 -0.05229 0.00000 -0.05229 2.56224 R12 2.30683 0.05672 0.14938 0.00000 0.14938 2.45621 R13 2.76507 -0.01778 -0.04323 0.00000 -0.04323 2.72184 R14 2.07553 -0.00171 -0.00156 0.00000 -0.00156 2.07397 R15 2.07781 -0.00186 0.00018 0.00000 0.00018 2.07799 R16 2.07728 -0.00481 -0.00692 0.00000 -0.00692 2.07036 R17 2.07007 -0.00081 0.00059 0.00000 0.00059 2.07065 R18 2.07455 -0.00193 -0.00039 0.00000 -0.00039 2.07416 R19 2.07379 -0.00340 -0.00295 0.00000 -0.00295 2.07084 R20 2.03824 -0.00538 -0.00926 0.00000 -0.00926 2.02898 R21 4.59217 -0.01839 -0.08183 0.00000 -0.09149 4.50068 R22 2.01254 -0.00268 -0.00459 0.00000 -0.00459 2.00796 A1 2.18279 -0.00457 -0.01990 0.00000 -0.02409 2.15870 A2 1.72850 0.01869 0.05627 0.00000 0.06304 1.79154 A3 1.61446 -0.01333 -0.04707 0.00000 -0.05159 1.56287 A4 2.13759 -0.02051 -0.06802 0.00000 -0.07131 2.06628 A5 1.18189 0.02829 0.10319 0.00000 0.10704 1.28893 A6 2.65887 -0.01284 -0.03795 0.00000 -0.03807 2.62080 A7 1.87564 0.00284 -0.01099 0.00000 -0.01522 1.86042 A8 1.64776 0.00599 0.03420 0.00000 0.04201 1.68977 A9 1.66606 0.00094 0.01073 0.00000 0.00840 1.67446 A10 2.27551 -0.01187 -0.03448 0.00000 -0.03585 2.23967 A11 1.66990 0.01107 0.03160 0.00000 0.03269 1.70259 A12 2.20907 -0.00447 -0.01700 0.00000 -0.01933 2.18974 A13 2.05919 -0.01541 -0.06620 0.00000 -0.06616 1.99304 A14 2.01934 0.00692 -0.01110 0.00000 -0.01121 2.00814 A15 2.02277 0.01676 0.10986 0.00000 0.11012 2.13289 A16 2.01022 0.00488 0.03444 0.00000 0.03444 2.04466 A17 2.59876 -0.00814 0.00892 0.00000 0.00840 2.60716 A18 1.41066 0.06491 0.17370 0.00000 0.17260 1.58326 A19 1.89567 -0.04650 -0.11481 0.00000 -0.11780 1.77787 A20 2.08383 -0.01189 -0.03905 0.00000 -0.03905 2.04477 A21 1.82848 -0.00516 -0.02067 0.00000 -0.02088 1.80760 A22 1.90108 0.00122 0.00308 0.00000 0.00303 1.90411 A23 1.96252 -0.00550 -0.01801 0.00000 -0.01819 1.94433 A24 1.90929 0.00277 0.01128 0.00000 0.01122 1.92051 A25 1.93710 0.00260 0.00805 0.00000 0.00768 1.94478 A26 1.92268 0.00383 0.01553 0.00000 0.01549 1.93817 A27 1.84680 -0.00643 -0.02865 0.00000 -0.02889 1.81791 A28 1.88461 -0.00198 -0.00875 0.00000 -0.00890 1.87571 A29 1.96478 -0.00262 -0.00748 0.00000 -0.00764 1.95714 A30 1.91934 0.00353 0.01493 0.00000 0.01467 1.93401 A31 1.91878 0.00379 0.01519 0.00000 0.01494 1.93372 A32 1.92756 0.00337 0.01368 0.00000 0.01358 1.94115 A33 2.27651 -0.02821 -0.10979 0.00000 -0.11192 2.16459 A34 1.36478 -0.02260 -0.07728 0.00000 -0.08476 1.28002 A35 1.33370 0.00083 -0.00097 0.00000 -0.00343 1.33027 A36 1.52827 -0.00143 -0.01122 0.00000 -0.01850 1.50977 A37 2.27876 -0.01835 -0.08010 0.00000 -0.07706 2.20170 A38 1.92287 0.01076 0.03915 0.00000 0.04057 1.96344 D1 -0.24939 0.00576 0.03474 0.00000 0.03507 -0.21432 D2 -2.60319 0.01486 0.06048 0.00000 0.06033 -2.54286 D3 1.45607 0.01818 0.07026 0.00000 0.07008 1.52615 D4 2.20946 -0.00882 -0.02661 0.00000 -0.02708 2.18239 D5 -0.14434 0.00028 -0.00087 0.00000 -0.00181 -0.14615 D6 -2.36826 0.00360 0.00891 0.00000 0.00794 -2.36032 D7 -1.37233 -0.02098 -0.06534 0.00000 -0.06633 -1.43867 D8 2.55705 -0.01188 -0.03961 0.00000 -0.04107 2.51598 D9 0.33313 -0.00856 -0.02983 0.00000 -0.03132 0.30181 D10 -2.98003 -0.01373 -0.07109 0.00000 -0.06808 -3.04811 D11 -1.04291 0.00116 -0.00161 0.00000 0.00427 -1.03865 D12 0.99253 -0.01164 -0.04431 0.00000 -0.04818 0.94435 D13 2.92965 0.00325 0.02518 0.00000 0.02417 2.95382 D14 -1.64130 -0.00597 -0.03692 0.00000 -0.04036 -1.68166 D15 0.29582 0.00893 0.03257 0.00000 0.03199 0.32781 D16 -0.95070 -0.00079 -0.00310 0.00000 -0.00267 -0.95336 D17 0.10419 -0.00395 -0.01315 0.00000 -0.01269 0.09150 D18 1.53214 -0.00705 -0.03884 0.00000 -0.03995 1.49219 D19 2.58703 -0.01021 -0.04889 0.00000 -0.04998 2.53705 D20 -2.93153 0.00357 0.02591 0.00000 0.02311 -2.90841 D21 -1.87664 0.00042 0.01586 0.00000 0.01309 -1.86355 D22 -0.16388 -0.01017 -0.04456 0.00000 -0.04747 -0.21135 D23 2.34186 0.00887 0.04646 0.00000 0.04317 2.38503 D24 1.78957 -0.00643 -0.02890 0.00000 -0.02578 1.76379 D25 -1.98787 0.01260 0.06212 0.00000 0.06486 -1.92301 D26 -1.86655 -0.01523 -0.06494 0.00000 -0.06457 -1.93112 D27 0.63919 0.00381 0.02608 0.00000 0.02607 0.66526 D28 0.10812 -0.00374 -0.01120 0.00000 -0.01087 0.09726 D29 2.11007 0.00322 0.00332 0.00000 0.00259 2.11266 D30 -1.94151 -0.00747 -0.01197 0.00000 -0.01128 -1.95279 D31 0.06044 -0.00051 0.00256 0.00000 0.00218 0.06262 D32 1.85584 0.00110 0.02539 0.00000 0.02696 1.88280 D33 -2.42540 0.00806 0.03992 0.00000 0.04042 -2.38498 D34 -1.65305 0.01051 0.05004 0.00000 0.05052 -1.60253 D35 2.12562 -0.00502 0.00255 0.00000 0.00206 2.12768 D36 -3.10040 -0.00166 -0.00671 0.00000 -0.00645 -3.10685 D37 -1.05904 -0.00057 -0.00292 0.00000 -0.00290 -1.06194 D38 1.07725 0.00150 0.00700 0.00000 0.00672 1.08397 D39 -1.63310 0.02601 0.09180 0.00000 0.08860 -1.54450 D40 2.84457 -0.01954 -0.06962 0.00000 -0.06642 2.77815 D41 2.64719 -0.00008 -0.00028 0.00000 -0.00030 2.64689 D42 -1.58144 -0.00027 -0.00224 0.00000 -0.00209 -1.58353 D43 0.55098 0.00092 0.00408 0.00000 0.00395 0.55494 D44 -0.11901 0.00186 0.00597 0.00000 0.00479 -0.11422 D45 -2.43454 0.01971 0.08793 0.00000 0.08796 -2.34658 D46 2.27327 -0.01865 -0.07742 0.00000 -0.07609 2.19718 D47 -0.04227 -0.00081 0.00454 0.00000 0.00709 -0.03518 Item Value Threshold Converged? Maximum Force 0.143773 0.000450 NO RMS Force 0.026271 0.000300 NO Maximum Displacement 0.885933 0.001800 NO RMS Displacement 0.246572 0.001200 NO Predicted change in Energy=-1.911282D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.104412 -1.348137 0.118021 2 6 0 0.657999 0.087576 1.178154 3 6 0 0.924973 -0.382578 2.752073 4 8 0 1.143696 -1.773522 2.913592 5 6 0 2.130837 -3.008637 0.806713 6 8 0 2.738595 -4.193468 0.551348 7 6 0 -0.010443 -2.593711 3.188841 8 1 0 0.411089 -3.600169 3.306544 9 1 0 -0.468938 -2.264530 4.132557 10 1 0 -0.733011 -2.556104 2.366165 11 6 0 1.914777 -5.374591 0.580257 12 1 0 2.409405 -6.063413 -0.113658 13 1 0 1.939290 -5.768445 1.604465 14 1 0 0.887463 -5.169466 0.258671 15 6 0 -0.247391 -1.581731 -0.752111 16 1 0 -1.220839 -1.725909 -0.322661 17 6 0 -0.596923 0.390665 0.536212 18 1 0 -1.551496 0.407788 1.002626 19 1 0 2.326589 -1.005298 0.185858 20 1 0 1.514355 0.586340 1.042905 21 8 0 1.487052 0.460384 3.462748 22 8 0 3.136105 -2.262500 1.156169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.839684 0.000000 3 C 2.811180 1.664194 0.000000 4 O 2.828023 2.590624 1.417269 0.000000 5 C 2.070050 3.448733 3.483493 2.634179 0.000000 6 O 3.309719 4.800948 4.759758 3.738989 1.355878 7 C 3.496326 3.417452 2.440262 1.442397 3.229826 8 H 3.964723 4.265029 3.305209 2.006929 3.091375 9 H 4.408141 3.940925 2.718541 2.080277 4.286463 10 H 3.144751 3.214860 2.760806 2.105740 3.292158 11 C 4.133122 5.636687 5.533236 4.359670 2.386568 12 H 4.898011 6.524635 6.533593 5.400872 3.202551 13 H 4.737685 6.009694 5.599411 4.278573 2.879173 14 H 3.830067 5.341778 5.397477 4.318182 2.552550 15 C 1.624520 2.707810 3.884805 3.925466 3.181504 16 H 2.396603 3.011844 3.982843 4.008320 3.762262 17 C 2.468371 1.441798 2.797162 3.655871 4.366818 18 H 3.304488 2.239467 3.133391 3.959035 5.026920 19 H 1.271164 2.227828 2.989610 3.070820 2.106454 20 H 2.183040 1.000201 2.051202 3.034107 3.655092 21 O 3.821566 2.458798 1.237569 2.325898 4.416230 22 O 2.457964 3.415311 3.312117 2.701357 1.299770 6 7 8 9 10 6 O 0.000000 7 C 4.131924 0.000000 8 H 3.655187 1.097498 0.000000 9 H 5.180167 1.099626 1.800189 0.000000 10 H 4.245771 1.095590 1.812002 1.809666 0.000000 11 C 1.440335 4.271355 3.583614 5.288990 4.259592 12 H 2.011789 5.366655 4.664613 6.383315 5.322172 13 H 2.056331 4.048535 3.151807 4.946537 4.247412 14 H 2.113037 4.003329 3.461092 5.028466 3.727885 15 C 4.175679 4.075703 4.580433 4.937133 3.302858 16 H 4.746564 3.814288 4.398543 4.550213 2.856044 17 C 5.669231 4.035703 4.961611 4.472151 3.471411 18 H 6.307146 4.020371 5.022301 4.255547 3.363601 19 H 3.235392 4.123431 4.487893 4.997707 4.064467 20 H 4.958524 4.128290 4.885501 4.648318 4.083702 21 O 5.630359 3.412479 4.203592 3.420481 3.902611 22 O 2.062149 3.760614 3.720105 4.674957 4.064523 11 12 13 14 15 11 C 0.000000 12 H 1.095741 0.000000 13 H 1.097599 1.805536 0.000000 14 H 1.095842 1.803906 1.810049 0.000000 15 C 4.564644 5.248968 5.278598 3.896334 0.000000 16 H 4.894920 5.660062 5.481089 4.079335 1.073692 17 C 6.288780 7.149507 6.745974 5.761552 2.381657 18 H 6.754951 7.668850 7.119947 6.132516 2.956007 19 H 4.406344 5.067652 4.984979 4.406437 2.799542 20 H 5.992252 6.808668 6.393685 5.842716 3.320597 21 O 6.522165 7.496755 6.515830 6.505446 4.994353 22 O 3.392407 4.072774 3.731619 3.783166 3.943732 16 17 18 19 20 16 H 0.000000 17 C 2.367872 0.000000 18 H 2.533453 1.062565 0.000000 19 H 3.655423 3.258586 4.207549 0.000000 20 H 3.833087 2.180028 3.071309 1.981809 0.000000 21 O 5.142166 3.593387 3.909954 3.686605 2.423273 22 O 4.632260 4.621594 5.397000 1.782520 3.280060 21 22 21 O 0.000000 22 O 3.931130 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 -0.162574 -1.336736 -0.484518 2 6 0 -1.903031 -0.742097 -0.443903 3 6 0 -1.842818 0.879296 -0.073765 4 8 0 -0.574608 1.326065 0.374222 5 6 0 1.480908 -0.078137 -0.487155 6 8 0 2.824116 0.086812 -0.570745 7 6 0 -0.334876 1.307477 1.796435 8 1 0 0.676159 1.723490 1.892576 9 1 0 -1.062155 1.966376 2.292516 10 1 0 -0.388595 0.289412 2.197649 11 6 0 3.573149 0.013552 0.657322 12 1 0 4.561219 -0.344862 0.347637 13 1 0 3.637438 1.030505 1.065240 14 1 0 3.117928 -0.674912 1.378197 15 6 0 -0.185242 -2.575311 0.566427 16 1 0 -0.526759 -2.495899 1.581254 17 6 0 -2.434142 -1.821470 0.350866 18 1 0 -2.923019 -1.726984 1.289543 19 1 0 -0.052331 -0.901656 -1.673807 20 1 0 -2.003111 -0.647143 -1.434544 21 8 0 -2.596996 1.597829 -0.741974 22 8 0 1.074360 0.477072 -1.589816 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2368956 0.6362683 0.5468541 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 416.8084859569 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_Cyclobutene_min_PM6_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998143 -0.050567 -0.014900 0.030524 Ang= -6.98 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) = 0.314816809990 A.U. after 21 cycles NFock= 20 Conv=0.86D-08 -V/T= 1.0082 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 -0.047041403 0.002296104 0.005646866 2 6 -0.057042838 -0.096815326 0.019341399 3 6 0.046385100 0.048898404 -0.023960143 4 8 -0.015462067 0.025801946 0.004550901 5 6 0.088928564 0.094027358 0.009787736 6 8 -0.036132673 -0.015882720 0.000269471 7 6 -0.003833478 0.005364389 0.001491809 8 1 0.001736708 0.000501728 -0.000525238 9 1 0.000404166 -0.001401643 -0.000836382 10 1 0.002425431 0.000265960 0.000638846 11 6 -0.005055866 -0.005991357 -0.003562424 12 1 0.000207210 -0.001201026 -0.000214339 13 1 0.000212557 0.000038904 -0.001042943 14 1 0.002174670 -0.000976326 0.000022335 15 6 0.094617226 0.033739604 0.040069703 16 1 0.009105030 -0.009296472 0.008626367 17 6 0.038759261 -0.024345599 0.011379993 18 1 0.000972696 0.004992825 0.006774015 19 1 -0.050043544 -0.015299092 -0.023584385 20 1 0.037820853 0.040060904 -0.015526037 21 8 -0.041951320 -0.056130831 -0.024845472 22 8 -0.067186283 -0.028647732 -0.014502078 ------------------------------------------------------------------- Cartesian Forces: Max 0.096815326 RMS 0.032964116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.104012660 RMS 0.020036282 Search for a local minimum. Step number 6 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 ITU= 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00232 0.00242 0.01233 0.01291 Eigenvalues --- 0.01295 0.01295 0.01295 0.01670 0.01808 Eigenvalues --- 0.02128 0.02547 0.02804 0.03230 0.03926 Eigenvalues --- 0.04380 0.04976 0.05730 0.05999 0.06250 Eigenvalues --- 0.07028 0.07228 0.09264 0.09553 0.10138 Eigenvalues --- 0.10194 0.10222 0.10845 0.10931 0.10957 Eigenvalues --- 0.11832 0.14190 0.15936 0.15996 0.16000 Eigenvalues --- 0.16000 0.16000 0.16027 0.17081 0.19979 Eigenvalues --- 0.21448 0.24713 0.24896 0.24979 0.25890 Eigenvalues --- 0.27708 0.36952 0.37217 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37235 0.39792 Eigenvalues --- 0.40676 0.40829 0.40989 0.41413 0.54739 RFO step: Lambda=-1.57122444D-01 EMin= 2.29371560D-03 Quartic linear search produced a step of 0.30170. Iteration 1 RMS(Cart)= 0.12531986 RMS(Int)= 0.03790791 Iteration 2 RMS(Cart)= 0.04371535 RMS(Int)= 0.01217017 Iteration 3 RMS(Cart)= 0.01398404 RMS(Int)= 0.00201031 Iteration 4 RMS(Cart)= 0.00016879 RMS(Int)= 0.00200357 Iteration 5 RMS(Cart)= 0.00000077 RMS(Int)= 0.00200357 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.47650 -0.03648 -0.08696 -0.10681 -0.18550 3.29099 R2 3.91183 -0.04461 0.03668 -0.15961 -0.12293 3.78889 R3 3.06990 -0.10401 -0.12534 -0.41880 -0.54090 2.52899 R4 2.40215 -0.05350 -0.01695 -0.21108 -0.22803 2.17412 R5 3.14487 -0.04936 -0.10918 -0.18152 -0.29071 2.85417 R6 2.72460 -0.05056 -0.16150 -0.18407 -0.34529 2.37931 R7 1.89011 0.05446 -0.03569 0.18615 0.15046 2.04057 R8 2.67825 -0.03163 0.00801 -0.06618 -0.05817 2.62008 R9 2.33867 -0.07155 0.04696 -0.17396 -0.12700 2.21166 R10 2.72573 -0.00313 -0.01043 0.00833 -0.00210 2.72364 R11 2.56224 0.00454 -0.01578 0.01282 -0.00295 2.55928 R12 2.45621 -0.07231 0.04507 -0.17739 -0.13232 2.32388 R13 2.72184 0.00798 -0.01304 0.02988 0.01684 2.73868 R14 2.07397 0.00015 -0.00047 0.00539 0.00492 2.07889 R15 2.07799 -0.00131 0.00005 0.00212 0.00217 2.08016 R16 2.07036 -0.00207 -0.00209 0.00236 0.00027 2.07064 R17 2.07065 0.00098 0.00018 0.00573 0.00590 2.07656 R18 2.07416 -0.00098 -0.00012 0.00263 0.00251 2.07667 R19 2.07084 -0.00223 -0.00089 0.00074 -0.00015 2.07069 R20 2.02898 -0.00356 -0.00279 -0.00327 -0.00606 2.02292 R21 4.50068 -0.02095 -0.02760 -0.12541 -0.16132 4.33936 R22 2.00796 0.00218 -0.00138 0.00405 0.00267 2.01062 A1 2.15870 -0.01026 -0.00727 -0.02112 -0.03096 2.12773 A2 1.79154 0.01634 0.01902 0.04818 0.07305 1.86459 A3 1.56287 -0.00558 -0.01556 -0.00289 -0.01896 1.54391 A4 2.06628 -0.00811 -0.02151 -0.03699 -0.06129 2.00499 A5 1.28893 0.01201 0.03229 0.05600 0.09023 1.37916 A6 2.62080 -0.01242 -0.01149 -0.06173 -0.07405 2.54674 A7 1.86042 0.00845 -0.00459 0.05014 0.04297 1.90340 A8 1.68977 0.00016 0.01267 -0.01053 0.00817 1.69794 A9 1.67446 0.00193 0.00254 0.00922 0.00915 1.68361 A10 2.23967 -0.01031 -0.01081 -0.04478 -0.05712 2.18255 A11 1.70259 0.01053 0.00986 0.04151 0.05084 1.75343 A12 2.18974 -0.00551 -0.00583 -0.01984 -0.02679 2.16295 A13 1.99304 0.00410 -0.01996 0.03350 0.01122 2.00426 A14 2.00814 0.02067 -0.00338 0.03911 0.03344 2.04158 A15 2.13289 -0.01357 0.03322 -0.01892 0.01169 2.14457 A16 2.04466 -0.00501 0.01039 -0.01535 -0.00496 2.03970 A17 2.60716 -0.01996 0.00254 -0.05956 -0.05616 2.55100 A18 1.58326 -0.01139 0.05207 -0.03601 0.01768 1.60094 A19 1.77787 0.02548 -0.03554 0.10420 0.07003 1.84790 A20 2.04477 0.01020 -0.01178 0.04513 0.03335 2.07812 A21 1.80760 -0.00325 -0.00630 -0.01048 -0.01685 1.79075 A22 1.90411 0.00241 0.00091 0.00637 0.00727 1.91138 A23 1.94433 -0.00176 -0.00549 0.00033 -0.00522 1.93911 A24 1.92051 0.00043 0.00338 -0.00023 0.00315 1.92366 A25 1.94478 0.00084 0.00232 0.00211 0.00428 1.94906 A26 1.93817 0.00111 0.00467 0.00132 0.00597 1.94414 A27 1.81791 0.00064 -0.00872 0.00361 -0.00516 1.81275 A28 1.87571 0.00004 -0.00269 0.00036 -0.00236 1.87335 A29 1.95714 0.00067 -0.00231 0.00578 0.00344 1.96058 A30 1.93401 -0.00080 0.00443 -0.00415 0.00021 1.93423 A31 1.93372 -0.00068 0.00451 -0.00424 0.00021 1.93393 A32 1.94115 0.00016 0.00410 -0.00099 0.00309 1.94423 A33 2.16459 -0.01088 -0.03377 -0.02569 -0.06094 2.10365 A34 1.28002 -0.00263 -0.02557 0.00884 -0.02175 1.25827 A35 1.33027 -0.00413 -0.00104 -0.00898 -0.00954 1.32073 A36 1.50977 -0.01348 -0.00558 -0.04504 -0.05763 1.45214 A37 2.20170 -0.00225 -0.02325 -0.00537 -0.02520 2.17650 A38 1.96344 0.01304 0.01224 0.04547 0.05894 2.02239 D1 -0.21432 -0.00383 0.01058 -0.00941 0.00142 -0.21291 D2 -2.54286 0.00402 0.01820 0.02453 0.04271 -2.50015 D3 1.52615 0.00923 0.02114 0.04519 0.06640 1.59256 D4 2.18239 -0.00757 -0.00817 -0.03170 -0.04046 2.14193 D5 -0.14615 0.00029 -0.00055 0.00224 0.00084 -0.14531 D6 -2.36032 0.00549 0.00240 0.02291 0.02453 -2.33579 D7 -1.43867 -0.01716 -0.02001 -0.08134 -0.10143 -1.54010 D8 2.51598 -0.00930 -0.01239 -0.04740 -0.06014 2.45584 D9 0.30181 -0.00410 -0.00945 -0.02673 -0.03645 0.26537 D10 -3.04811 -0.01177 -0.02054 -0.07511 -0.09222 -3.14033 D11 -1.03865 0.00489 0.00129 0.03061 0.03537 -1.00327 D12 0.94435 -0.01633 -0.01453 -0.08267 -0.09948 0.84487 D13 2.95382 0.00033 0.00729 0.02305 0.02811 2.98193 D14 -1.68166 -0.00556 -0.01218 -0.02816 -0.04155 -1.72321 D15 0.32781 0.01110 0.00965 0.07756 0.08604 0.41384 D16 -0.95336 -0.00107 -0.00080 -0.01986 -0.01964 -0.97300 D17 0.09150 -0.00138 -0.00383 -0.00517 -0.00864 0.08286 D18 1.49219 -0.00650 -0.01205 -0.03512 -0.04781 1.44438 D19 2.53705 -0.00682 -0.01508 -0.02042 -0.03681 2.50025 D20 -2.90841 -0.00911 0.00697 -0.04995 -0.04366 -2.95207 D21 -1.86355 -0.00942 0.00395 -0.03525 -0.03266 -1.89621 D22 -0.21135 -0.00688 -0.01432 -0.04243 -0.05809 -0.26944 D23 2.38503 0.00690 0.01302 0.03925 0.05168 2.43671 D24 1.76379 -0.00514 -0.00778 -0.03771 -0.04414 1.71966 D25 -1.92301 0.00864 0.01957 0.04396 0.06563 -1.85738 D26 -1.93112 -0.01382 -0.01948 -0.07449 -0.09510 -2.02623 D27 0.66526 -0.00004 0.00786 0.00718 0.01467 0.67992 D28 0.09726 -0.00332 -0.00328 -0.01286 -0.01582 0.08144 D29 2.11266 0.00209 0.00078 0.00823 0.00861 2.12127 D30 -1.95279 -0.00956 -0.00340 -0.04793 -0.05068 -2.00347 D31 0.06262 -0.00414 0.00066 -0.02683 -0.02626 0.03636 D32 1.88280 -0.00229 0.00814 -0.01472 -0.00591 1.87689 D33 -2.38498 0.00312 0.01219 0.00638 0.01852 -2.36646 D34 -1.60253 0.01337 0.01524 0.04658 0.06176 -1.54077 D35 2.12768 -0.01395 0.00062 -0.06347 -0.06278 2.06490 D36 -3.10685 -0.00080 -0.00195 -0.00155 -0.00338 -3.11023 D37 -1.06194 -0.00089 -0.00087 -0.00432 -0.00520 -1.06714 D38 1.08397 0.00101 0.00203 0.00198 0.00390 1.08787 D39 -1.54450 0.00806 0.02673 0.06122 0.08714 -1.45736 D40 2.77815 0.00241 -0.02004 -0.00514 -0.02436 2.75379 D41 2.64689 0.00064 -0.00009 0.00349 0.00339 2.65028 D42 -1.58353 0.00006 -0.00063 0.00068 0.00009 -1.58344 D43 0.55494 0.00071 0.00119 0.00334 0.00451 0.55945 D44 -0.11422 0.00113 0.00144 0.00316 0.00365 -0.11057 D45 -2.34658 0.00687 0.02654 0.01948 0.04718 -2.29940 D46 2.19718 -0.00781 -0.02295 -0.02755 -0.05087 2.14631 D47 -0.03518 -0.00207 0.00214 -0.01124 -0.00734 -0.04252 Item Value Threshold Converged? Maximum Force 0.104013 0.000450 NO RMS Force 0.020036 0.000300 NO Maximum Displacement 0.566362 0.001800 NO RMS Displacement 0.159380 0.001200 NO Predicted change in Energy=-1.450049D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.092270 -1.356622 0.154236 2 6 0 0.667988 -0.016254 1.181994 3 6 0 0.932661 -0.394438 2.620087 4 8 0 1.108701 -1.751617 2.842390 5 6 0 2.133955 -2.927688 0.837359 6 8 0 2.691673 -4.124501 0.536096 7 6 0 -0.076777 -2.527430 3.107083 8 1 0 0.329180 -3.535642 3.277158 9 1 0 -0.563937 -2.154338 4.020967 10 1 0 -0.761489 -2.505847 2.251901 11 6 0 1.861477 -5.312279 0.552540 12 1 0 2.342615 -5.979891 -0.175681 13 1 0 1.915207 -5.735319 1.565352 14 1 0 0.826305 -5.100803 0.262047 15 6 0 -0.003966 -1.669738 -0.546645 16 1 0 -0.921133 -1.902938 -0.046284 17 6 0 -0.469484 0.207746 0.690813 18 1 0 -1.380841 0.188010 1.239524 19 1 0 2.165221 -0.943654 0.111012 20 1 0 1.543350 0.580015 0.971715 21 8 0 1.402462 0.428090 3.307459 22 8 0 3.062157 -2.204319 1.194370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.741519 0.000000 3 C 2.651734 1.510359 0.000000 4 O 2.717069 2.441849 1.386486 0.000000 5 C 2.004997 3.277847 3.322436 2.540558 0.000000 6 O 3.219481 4.624951 4.620661 3.668156 1.354315 7 C 3.384785 3.250638 2.409520 1.441287 3.193618 8 H 3.883694 4.109817 3.265440 1.994850 3.095068 9 H 4.281470 3.761490 2.701763 2.085413 4.244061 10 H 3.026110 3.063687 2.731988 2.101227 3.249997 11 C 4.049388 5.465209 5.415035 4.299814 2.416949 12 H 4.800710 6.341342 6.403247 5.339438 3.222691 13 H 4.673485 5.866023 5.531987 4.260418 2.908714 14 H 3.755163 5.169526 5.265124 4.237330 2.600647 15 C 1.338286 2.484697 3.540035 3.567953 2.840530 16 H 2.095821 2.755640 3.580735 3.533775 3.341333 17 C 2.274696 1.259078 2.459824 3.310446 4.078029 18 H 3.111273 2.059790 2.756355 3.539655 4.714139 19 H 1.150493 2.061257 2.848912 3.038003 2.113042 20 H 2.149956 1.079821 2.009883 3.020737 3.559613 21 O 3.636514 2.292269 1.170362 2.248045 4.230570 22 O 2.383469 3.243428 3.137370 2.595553 1.229746 6 7 8 9 10 6 O 0.000000 7 C 4.101820 0.000000 8 H 3.666271 1.100100 0.000000 9 H 5.159928 1.100775 1.805246 0.000000 10 H 4.181908 1.095734 1.816918 1.814436 0.000000 11 C 1.449245 4.247105 3.595541 5.280645 4.200457 12 H 2.017657 5.343172 4.685122 6.379244 5.253342 13 H 2.063250 4.078663 3.206921 4.999963 4.250358 14 H 2.123174 3.941070 3.433330 4.974325 3.635162 15 C 3.803243 3.753754 4.267793 4.627254 3.017413 16 H 4.280990 3.323651 3.908232 4.090639 2.381311 17 C 5.365185 3.670663 4.619524 4.083906 3.144178 18 H 5.973101 3.544288 4.576212 3.726977 2.943701 19 H 3.252020 4.063416 4.484856 4.919534 3.948353 20 H 4.862189 4.103757 4.871131 4.606005 4.058781 21 O 5.483484 3.311103 4.106584 3.323365 3.795376 22 O 2.063415 3.689956 3.685049 4.597902 3.978638 11 12 13 14 15 11 C 0.000000 12 H 1.098866 0.000000 13 H 1.098925 1.809333 0.000000 14 H 1.095760 1.806543 1.812987 0.000000 15 C 4.237475 4.921532 4.967163 3.621538 0.000000 16 H 4.441297 5.224016 5.032827 3.657177 1.070485 17 C 5.993595 6.851684 6.463095 5.481204 2.296292 18 H 6.421663 7.342339 6.786452 5.813648 2.921885 19 H 4.401374 5.047509 5.013748 4.370057 2.380144 20 H 5.915745 6.707288 6.354064 5.769703 3.124258 21 O 6.383738 7.353800 6.425376 6.338387 4.607932 22 O 3.393080 4.080407 3.731096 3.775960 3.566233 16 17 18 19 20 16 H 0.000000 17 C 2.280852 0.000000 18 H 2.497339 1.063976 0.000000 19 H 3.235823 2.933183 3.889571 0.000000 20 H 3.643495 2.066154 2.962479 1.857176 0.000000 21 O 4.698977 3.224836 3.475740 3.561005 2.344916 22 O 4.182900 4.306288 5.046336 1.888766 3.179444 21 22 21 O 0.000000 22 O 3.761557 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 -0.134582 -1.340253 -0.346534 2 6 0 -1.789109 -0.796803 -0.336817 3 6 0 -1.814182 0.704184 -0.170706 4 8 0 -0.621914 1.261863 0.264993 5 6 0 1.399974 -0.061471 -0.519352 6 8 0 2.745522 0.079160 -0.581742 7 6 0 -0.425351 1.347451 1.690246 8 1 0 0.553347 1.843732 1.768195 9 1 0 -1.209478 1.981130 2.132175 10 1 0 -0.411617 0.351598 2.147105 11 6 0 3.506663 0.124114 0.650717 12 1 0 4.491252 -0.272667 0.366722 13 1 0 3.582142 1.178615 0.950663 14 1 0 3.054875 -0.485093 1.441568 15 6 0 -0.014297 -2.233633 0.642613 16 1 0 -0.279791 -1.972719 1.646295 17 6 0 -2.224219 -1.624943 0.505882 18 1 0 -2.691848 -1.364528 1.425421 19 1 0 -0.118011 -1.170330 -1.484289 20 1 0 -1.950324 -0.879032 -1.401365 21 8 0 -2.596415 1.295948 -0.809200 22 8 0 0.966566 0.372705 -1.585150 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4220938 0.6732937 0.6037785 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 429.5031364559 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_Cyclobutene_min_PM6_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998978 0.041595 -0.003339 -0.017373 Ang= 5.18 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) = 0.237793679181 A.U. after 24 cycles NFock= 23 Conv=0.65D-08 -V/T= 1.0060 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 0.041458839 -0.006242808 0.014181971 2 6 0.134621993 -0.061050160 0.062239827 3 6 0.008783038 -0.011520148 -0.026354979 4 8 -0.011271337 -0.011661704 0.011143438 5 6 0.054640593 0.055481302 -0.004157137 6 8 -0.038261687 -0.026677677 -0.003089279 7 6 -0.001750967 -0.000450398 0.002693614 8 1 -0.000673287 0.000640014 -0.000021844 9 1 0.000982979 -0.001187042 -0.001653647 10 1 0.001774154 0.000236545 0.001183376 11 6 -0.001507168 -0.000939412 -0.003106257 12 1 -0.000184302 0.000108814 0.000522435 13 1 0.000226810 0.000834884 -0.001591870 14 1 0.002661728 -0.000033634 -0.000083568 15 6 -0.008714642 0.005700853 0.009072448 16 1 -0.006897213 -0.013378115 -0.014562400 17 6 -0.161736334 0.029512735 -0.071088166 18 1 -0.011429241 0.001707774 -0.002615382 19 1 -0.017739121 -0.009083788 -0.025206612 20 1 0.018559213 0.022872616 -0.015161139 21 8 0.014696672 0.029344729 0.057235035 22 8 -0.018240720 -0.004215382 0.010420136 ------------------------------------------------------------------- Cartesian Forces: Max 0.161736334 RMS 0.034174332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.179796111 RMS 0.021727599 Search for a local minimum. Step number 7 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -7.70D-02 DEPred=-1.45D-01 R= 5.31D-01 TightC=F SS= 1.41D+00 RLast= 9.20D-01 DXNew= 1.4270D+00 2.7600D+00 Trust test= 5.31D-01 RLast= 9.20D-01 DXMaxT set to 1.43D+00 ITU= 1 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00232 0.00240 0.01219 0.01294 Eigenvalues --- 0.01295 0.01295 0.01298 0.01304 0.01898 Eigenvalues --- 0.02244 0.02910 0.02982 0.03520 0.03952 Eigenvalues --- 0.04538 0.05462 0.05740 0.06002 0.06493 Eigenvalues --- 0.06836 0.08026 0.09095 0.10079 0.10185 Eigenvalues --- 0.10206 0.10661 0.10963 0.10997 0.11945 Eigenvalues --- 0.14155 0.15923 0.15995 0.16000 0.16000 Eigenvalues --- 0.16000 0.16028 0.16816 0.19795 0.21646 Eigenvalues --- 0.23771 0.24822 0.24952 0.25184 0.27379 Eigenvalues --- 0.36663 0.36963 0.37215 0.37229 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37628 0.39993 Eigenvalues --- 0.40676 0.40914 0.41039 0.43674 0.58016 RFO step: Lambda=-1.10785688D-01 EMin= 2.29655571D-03 Quartic linear search produced a step of -0.18094. Iteration 1 RMS(Cart)= 0.11017517 RMS(Int)= 0.02003812 Iteration 2 RMS(Cart)= 0.02743441 RMS(Int)= 0.00147213 Iteration 3 RMS(Cart)= 0.00046624 RMS(Int)= 0.00141006 Iteration 4 RMS(Cart)= 0.00000090 RMS(Int)= 0.00141006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29099 0.00849 0.03357 -0.12846 -0.09792 3.19307 R2 3.78889 -0.01996 0.02224 -0.17358 -0.15134 3.63755 R3 2.52899 0.02741 0.09787 -0.22193 -0.12435 2.40464 R4 2.17412 -0.01886 0.04126 -0.18669 -0.14543 2.02869 R5 2.85417 0.04295 0.05260 -0.06309 -0.01049 2.84367 R6 2.37931 0.17980 0.06248 0.35039 0.41165 2.79096 R7 2.04057 0.03063 -0.02722 0.15576 0.12853 2.16910 R8 2.62008 0.01291 0.01053 -0.00992 0.00060 2.62068 R9 2.21166 0.06014 0.02298 0.05474 0.07772 2.28938 R10 2.72364 0.00054 0.00038 -0.01233 -0.01195 2.71168 R11 2.55928 0.00997 0.00053 0.00681 0.00734 2.56663 R12 2.32388 -0.01322 0.02394 -0.04608 -0.02213 2.30175 R13 2.73868 -0.00071 -0.00305 -0.00560 -0.00864 2.73003 R14 2.07889 -0.00084 -0.00089 -0.00281 -0.00370 2.07518 R15 2.08016 -0.00221 -0.00039 -0.00594 -0.00633 2.07383 R16 2.07064 -0.00203 -0.00005 -0.00821 -0.00825 2.06238 R17 2.07656 -0.00049 -0.00107 -0.00088 -0.00195 2.07461 R18 2.07667 -0.00178 -0.00045 -0.00508 -0.00553 2.07114 R19 2.07069 -0.00250 0.00003 -0.00802 -0.00799 2.06270 R20 2.02292 0.00202 0.00110 -0.00375 -0.00265 2.02027 R21 4.33936 0.00211 0.02919 -0.08945 -0.05705 4.28232 R22 2.01062 0.00841 -0.00048 0.01220 0.01172 2.02234 A1 2.12773 -0.00038 0.00560 -0.03878 -0.03266 2.09508 A2 1.86459 0.00629 -0.01322 0.07504 0.06099 1.92557 A3 1.54391 0.00458 0.00343 0.00671 0.01403 1.55793 A4 2.00499 -0.00912 0.01109 -0.05878 -0.04761 1.95738 A5 1.37916 0.01048 -0.01633 0.08159 0.06441 1.44357 A6 2.54674 -0.01186 0.01340 -0.08920 -0.07661 2.47013 A7 1.90340 0.02182 -0.00778 0.07031 0.06366 1.96706 A8 1.69794 -0.02196 -0.00148 -0.04970 -0.05448 1.64346 A9 1.68361 0.00512 -0.00166 0.02175 0.01922 1.70283 A10 2.18255 0.00033 0.01033 -0.02832 -0.01612 2.16643 A11 1.75343 0.00249 -0.00920 0.04565 0.03451 1.78794 A12 2.16295 -0.00317 0.00485 -0.03594 -0.03033 2.13262 A13 2.00426 0.00220 -0.00203 0.00825 0.00233 2.00658 A14 2.04158 0.02795 -0.00605 0.09971 0.09055 2.13213 A15 2.14457 -0.02139 -0.00211 -0.03183 -0.03874 2.10584 A16 2.03970 0.00187 0.00090 0.00218 0.00308 2.04278 A17 2.55100 -0.03667 0.01016 -0.08027 -0.06908 2.48192 A18 1.60094 0.01020 -0.00320 0.06970 0.06796 1.66891 A19 1.84790 0.01915 -0.01267 0.05561 0.04479 1.89269 A20 2.07812 0.00482 -0.00603 0.00834 0.00231 2.08043 A21 1.79075 0.00064 0.00305 -0.00822 -0.00518 1.78557 A22 1.91138 0.00064 -0.00132 0.00687 0.00556 1.91694 A23 1.93911 -0.00122 0.00094 -0.01181 -0.01088 1.92824 A24 1.92366 -0.00040 -0.00057 0.00254 0.00196 1.92562 A25 1.94906 -0.00001 -0.00078 0.00227 0.00147 1.95053 A26 1.94414 0.00038 -0.00108 0.00725 0.00618 1.95032 A27 1.81275 0.00027 0.00093 -0.00481 -0.00389 1.80886 A28 1.87335 -0.00024 0.00043 -0.00227 -0.00184 1.87150 A29 1.96058 -0.00083 -0.00062 -0.00412 -0.00474 1.95584 A30 1.93423 -0.00006 -0.00004 0.00187 0.00183 1.93606 A31 1.93393 -0.00001 -0.00004 0.00250 0.00245 1.93638 A32 1.94423 0.00080 -0.00056 0.00594 0.00538 1.94961 A33 2.10365 0.02506 0.01103 0.02116 0.03176 2.13541 A34 1.25827 0.03088 0.00393 0.06858 0.07523 1.33350 A35 1.32073 0.00161 0.00173 0.00091 0.00179 1.32253 A36 1.45214 -0.01603 0.01043 -0.09584 -0.08417 1.36797 A37 2.17650 0.01170 0.00456 0.01121 0.01646 2.19296 A38 2.02239 0.00854 -0.01067 0.05877 0.04784 2.07023 D1 -0.21291 0.00246 -0.00026 0.00411 0.00332 -0.20959 D2 -2.50015 0.00432 -0.00773 0.03212 0.02498 -2.47517 D3 1.59256 0.01144 -0.01202 0.07556 0.06409 1.65665 D4 2.14193 -0.00489 0.00732 -0.04060 -0.03478 2.10715 D5 -0.14531 -0.00303 -0.00015 -0.01259 -0.01312 -0.15843 D6 -2.33579 0.00409 -0.00444 0.03085 0.02599 -2.30980 D7 -1.54010 -0.01307 0.01835 -0.10459 -0.08565 -1.62575 D8 2.45584 -0.01120 0.01088 -0.07657 -0.06399 2.39185 D9 0.26537 -0.00408 0.00659 -0.03313 -0.02488 0.24048 D10 -3.14033 -0.01696 0.01669 -0.12992 -0.11282 3.03004 D11 -1.00327 0.00439 -0.00640 0.02951 0.02274 -0.98053 D12 0.84487 -0.01562 0.01800 -0.13595 -0.11801 0.72686 D13 2.98193 0.00573 -0.00509 0.02348 0.01755 2.99947 D14 -1.72321 -0.00438 0.00752 -0.05655 -0.04821 -1.77142 D15 0.41384 0.01697 -0.01557 0.10288 0.08735 0.50120 D16 -0.97300 -0.00373 0.00355 -0.02555 -0.02258 -0.99558 D17 0.08286 0.00736 0.00156 0.01977 0.02285 0.10571 D18 1.44438 -0.00668 0.00865 -0.06224 -0.05498 1.38940 D19 2.50025 0.00441 0.00666 -0.01692 -0.00955 2.49069 D20 -2.95207 -0.01248 0.00790 -0.08341 -0.07452 -3.02659 D21 -1.89621 -0.00139 0.00591 -0.03808 -0.02909 -1.92530 D22 -0.26944 -0.00144 0.01051 -0.07085 -0.06023 -0.32967 D23 2.43671 0.01199 -0.00935 0.08743 0.08157 2.51828 D24 1.71966 -0.01193 0.00799 -0.09532 -0.09021 1.62945 D25 -1.85738 0.00150 -0.01188 0.06296 0.05159 -1.80579 D26 -2.02623 -0.01349 0.01721 -0.12992 -0.11501 -2.14124 D27 0.67992 -0.00007 -0.00265 0.02836 0.02679 0.70671 D28 0.08144 0.00253 0.00286 0.00062 0.00348 0.08492 D29 2.12127 0.00415 -0.00156 0.00706 0.00592 2.12719 D30 -2.00347 -0.00753 0.00917 -0.03437 -0.02556 -2.02903 D31 0.03636 -0.00591 0.00475 -0.02793 -0.02312 0.01324 D32 1.87689 -0.00782 0.00107 -0.01843 -0.01798 1.85891 D33 -2.36646 -0.00620 -0.00335 -0.01199 -0.01555 -2.38201 D34 -1.54077 0.01242 -0.01117 0.10051 0.08524 -1.45554 D35 2.06490 -0.01607 0.01136 -0.10548 -0.09002 1.97488 D36 -3.11023 -0.00024 0.00061 -0.00471 -0.00407 -3.11431 D37 -1.06714 -0.00010 0.00094 -0.00304 -0.00209 -1.06923 D38 1.08787 -0.00001 -0.00071 0.00292 0.00219 1.09006 D39 -1.45736 0.01276 -0.01577 0.12633 0.11086 -1.34650 D40 2.75379 -0.00263 0.00441 -0.03361 -0.02949 2.72430 D41 2.65028 0.00043 -0.00061 0.00397 0.00337 2.65364 D42 -1.58344 0.00039 -0.00002 0.00280 0.00278 -1.58066 D43 0.55945 0.00070 -0.00082 0.00607 0.00524 0.56469 D44 -0.11057 -0.00173 -0.00066 -0.00450 -0.00525 -0.11582 D45 -2.29940 -0.00845 -0.00854 0.02009 0.01165 -2.28775 D46 2.14631 0.00916 0.00920 -0.02030 -0.01076 2.13555 D47 -0.04252 0.00243 0.00133 0.00428 0.00614 -0.03638 Item Value Threshold Converged? Maximum Force 0.179796 0.000450 NO RMS Force 0.021728 0.000300 NO Maximum Displacement 0.365191 0.001800 NO RMS Displacement 0.120789 0.001200 NO Predicted change in Energy=-8.537931D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.159336 -1.382293 0.169705 2 6 0 0.745404 -0.101712 1.191402 3 6 0 1.009107 -0.406780 2.641174 4 8 0 1.138565 -1.754432 2.941676 5 6 0 2.192542 -2.859064 0.845660 6 8 0 2.667802 -4.083605 0.500208 7 6 0 -0.072209 -2.494840 3.153656 8 1 0 0.305713 -3.496819 3.396810 9 1 0 -0.619905 -2.076319 4.007595 10 1 0 -0.679900 -2.500671 2.247148 11 6 0 1.768680 -5.214381 0.500533 12 1 0 2.198906 -5.887445 -0.252551 13 1 0 1.813342 -5.664350 1.498903 14 1 0 0.750127 -4.928350 0.231871 15 6 0 0.141191 -1.770171 -0.487670 16 1 0 -0.757969 -2.096189 -0.010009 17 6 0 -0.602638 0.066363 0.611917 18 1 0 -1.525328 0.002722 1.150315 19 1 0 2.129472 -0.942848 0.034790 20 1 0 1.617717 0.594196 0.922487 21 8 0 1.393314 0.439151 3.418666 22 8 0 3.124325 -2.181618 1.241205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.689702 0.000000 3 C 2.661269 1.504808 0.000000 4 O 2.796916 2.439164 1.386805 0.000000 5 C 1.924911 3.133167 3.261608 2.593137 0.000000 6 O 3.111557 4.475359 4.566624 3.704643 1.358201 7 C 3.414444 3.200937 2.406632 1.434961 3.254013 8 H 3.951468 4.072335 3.257928 1.984113 3.236545 9 H 4.286813 3.700552 2.703358 2.081348 4.303531 10 H 2.991543 2.983471 2.718894 2.084720 3.216137 11 C 3.894309 5.259637 5.317173 4.281060 2.417910 12 H 4.642779 6.137782 6.310860 5.330028 3.221366 13 H 4.531060 5.672565 5.440003 4.221893 2.905194 14 H 3.570131 4.921094 5.129953 4.191382 2.596006 15 C 1.272482 2.442971 3.521616 3.571472 2.677965 16 H 2.053778 2.771544 3.606305 3.525065 3.165385 17 C 2.323512 1.476912 2.634287 3.431451 4.052874 18 H 3.176049 2.273504 2.968790 3.659630 4.701616 19 H 1.073535 1.990202 2.887183 3.176562 2.081675 20 H 2.164094 1.147838 2.079962 3.134129 3.501619 21 O 3.732043 2.381811 1.211489 2.259252 4.258796 22 O 2.376597 3.160341 3.095821 2.649024 1.218034 6 7 8 9 10 6 O 0.000000 7 C 4.131903 0.000000 8 H 3.783397 1.098140 0.000000 9 H 5.209604 1.097425 1.802123 0.000000 10 H 4.094458 1.091365 1.812585 1.811863 0.000000 11 C 1.444671 4.221829 3.671337 5.277523 4.050979 12 H 2.010062 5.316951 4.755744 6.373320 5.099632 13 H 2.055785 4.042190 3.251644 5.008811 4.096948 14 H 2.112600 3.890377 3.501946 4.926171 3.464093 15 C 3.565339 3.718862 4.254123 4.569507 2.947380 16 H 3.993251 3.261589 3.834006 4.020024 2.294441 17 C 5.284930 3.647129 4.612699 4.015222 3.044604 18 H 5.890929 3.516070 4.543813 3.647774 2.860904 19 H 3.220367 4.121092 4.599135 4.962560 3.900501 20 H 4.812777 4.168466 4.957826 4.653653 4.075779 21 O 5.531459 3.290333 4.083530 3.275283 3.783282 22 O 2.091661 3.738102 3.784305 4.656528 3.947890 11 12 13 14 15 11 C 0.000000 12 H 1.097836 0.000000 13 H 1.095997 1.807214 0.000000 14 H 1.091533 1.803742 1.810385 0.000000 15 C 3.935460 4.608841 4.680512 3.295852 0.000000 16 H 4.045705 4.814100 4.649756 3.217763 1.069082 17 C 5.789802 6.636548 6.282099 5.188599 2.266104 18 H 6.204101 7.108587 6.586649 5.507877 2.933160 19 H 4.311970 4.953426 4.953398 4.222045 2.216007 20 H 5.825839 6.612879 6.288078 5.632778 3.123924 21 O 6.373290 7.358846 6.412070 6.275303 4.659224 22 O 3.403531 4.101325 3.730216 3.768304 3.472374 16 17 18 19 20 16 H 0.000000 17 C 2.255559 0.000000 18 H 2.518058 1.070177 0.000000 19 H 3.109585 2.969176 3.936504 0.000000 20 H 3.708315 2.303266 3.206318 1.847269 0.000000 21 O 4.776168 3.464193 3.722144 3.728601 2.511036 22 O 4.079833 4.397689 5.137983 1.994923 3.174365 21 22 21 O 0.000000 22 O 3.821801 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 -0.019327 -1.311640 -0.435025 2 6 0 -1.644280 -0.849471 -0.403062 3 6 0 -1.823080 0.631853 -0.207728 4 8 0 -0.719225 1.291273 0.311787 5 6 0 1.359565 0.023580 -0.580374 6 8 0 2.708269 0.181195 -0.550994 7 6 0 -0.556193 1.267390 1.737257 8 1 0 0.350946 1.869770 1.879199 9 1 0 -1.415061 1.752333 2.218420 10 1 0 -0.420816 0.243169 2.089000 11 6 0 3.391727 0.168998 0.721725 12 1 0 4.395731 -0.198849 0.472914 13 1 0 3.431506 1.204441 1.078776 14 1 0 2.903019 -0.488299 1.443231 15 6 0 0.220189 -2.149718 0.492050 16 1 0 0.029355 -1.933952 1.521595 17 6 0 -2.026088 -1.868904 0.595059 18 1 0 -2.474997 -1.672773 1.546528 19 1 0 -0.029120 -1.221606 -1.504733 20 1 0 -1.860311 -0.979095 -1.522910 21 8 0 -2.715433 1.250159 -0.745418 22 8 0 0.935724 0.521415 -1.608055 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3835299 0.6872926 0.6156041 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 429.3003394250 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_Cyclobutene_min_PM6_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999415 -0.020497 0.001047 -0.027359 Ang= -3.92 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) = 0.191831050833 A.U. after 24 cycles NFock= 23 Conv=0.80D-08 -V/T= 1.0049 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 0.092709271 0.027531240 0.076164584 2 6 -0.028141532 -0.017115870 -0.007818657 3 6 0.016620948 0.029864891 0.001685746 4 8 -0.003255088 -0.005067597 0.009173106 5 6 0.046760653 0.044978116 -0.003571374 6 8 -0.033791755 -0.015502853 -0.002072250 7 6 -0.003195111 -0.001257763 0.001730973 8 1 -0.000538874 -0.001024401 0.000413740 9 1 0.000195973 -0.000592536 -0.000065783 10 1 -0.000885764 -0.000684037 -0.000353519 11 6 -0.001379020 -0.000945524 -0.003296003 12 1 -0.000092399 -0.000758725 -0.000158894 13 1 -0.000044368 -0.000155281 -0.000101079 14 1 0.000070844 -0.000170197 -0.000797451 15 6 -0.091678757 -0.031476812 -0.044356806 16 1 -0.008625293 -0.013390537 -0.013743554 17 6 0.035018193 0.000842206 0.004845434 18 1 0.005066903 0.002014235 0.007356615 19 1 0.017255646 0.001121967 -0.031685138 20 1 -0.020029410 0.003997875 -0.003303359 21 8 -0.011321026 -0.017891709 -0.002675638 22 8 -0.010720035 -0.004316689 0.012629307 ------------------------------------------------------------------- Cartesian Forces: Max 0.092709271 RMS 0.024262805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.107868372 RMS 0.014327693 Search for a local minimum. Step number 8 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -4.60D-02 DEPred=-8.54D-02 R= 5.38D-01 TightC=F SS= 1.41D+00 RLast= 6.80D-01 DXNew= 2.4000D+00 2.0412D+00 Trust test= 5.38D-01 RLast= 6.80D-01 DXMaxT set to 2.04D+00 ITU= 1 1 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00233 0.00242 0.00778 0.01290 Eigenvalues --- 0.01295 0.01295 0.01295 0.01458 0.01755 Eigenvalues --- 0.02352 0.03013 0.03277 0.03691 0.03957 Eigenvalues --- 0.04642 0.05278 0.05805 0.05984 0.06368 Eigenvalues --- 0.06959 0.08828 0.09442 0.10212 0.10242 Eigenvalues --- 0.10429 0.10993 0.11029 0.11371 0.12894 Eigenvalues --- 0.15655 0.15965 0.15994 0.16000 0.16000 Eigenvalues --- 0.16000 0.16071 0.17224 0.19620 0.21711 Eigenvalues --- 0.22970 0.24817 0.24972 0.25189 0.26781 Eigenvalues --- 0.36935 0.37019 0.37206 0.37225 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37805 0.40585 Eigenvalues --- 0.40782 0.40973 0.41141 0.46919 0.61672 RFO step: Lambda=-8.66388490D-02 EMin= 2.29514302D-03 Quartic linear search produced a step of -0.12440. Iteration 1 RMS(Cart)= 0.14666726 RMS(Int)= 0.02513469 Iteration 2 RMS(Cart)= 0.02575174 RMS(Int)= 0.00381372 Iteration 3 RMS(Cart)= 0.00448616 RMS(Int)= 0.00093806 Iteration 4 RMS(Cart)= 0.00001762 RMS(Int)= 0.00093793 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00093793 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.19307 -0.00114 0.01218 -0.03721 -0.02445 3.16862 R2 3.63755 -0.01639 0.01883 -0.14743 -0.12860 3.50895 R3 2.40464 0.10787 0.01547 0.45453 0.46980 2.87444 R4 2.02869 0.02003 0.01809 0.00770 0.02579 2.05448 R5 2.84367 0.00845 0.00131 0.05948 0.06078 2.90446 R6 2.79096 -0.02701 -0.05121 0.12108 0.07013 2.86109 R7 2.16910 -0.01202 -0.01599 0.02569 0.00970 2.17880 R8 2.62068 0.01003 -0.00007 0.01576 0.01568 2.63636 R9 2.28938 -0.01780 -0.00967 -0.00152 -0.01119 2.27820 R10 2.71168 0.00582 0.00149 0.00997 0.01145 2.72314 R11 2.56663 0.00511 -0.00091 0.01928 0.01836 2.58499 R12 2.30175 -0.00650 0.00275 -0.05375 -0.05100 2.25075 R13 2.73003 0.00249 0.00108 0.00673 0.00781 2.73784 R14 2.07518 0.00084 0.00046 0.00109 0.00155 2.07674 R15 2.07383 -0.00037 0.00079 -0.00278 -0.00200 2.07184 R16 2.06238 0.00079 0.00103 -0.00071 0.00032 2.06270 R17 2.07461 0.00054 0.00024 0.00102 0.00126 2.07587 R18 2.07114 -0.00003 0.00069 -0.00172 -0.00103 2.07011 R19 2.06270 0.00009 0.00099 -0.00257 -0.00158 2.06112 R20 2.02027 0.00520 0.00033 0.00990 0.01023 2.03050 R21 4.28232 0.00369 0.00710 0.00632 0.01294 4.29526 R22 2.02234 -0.00079 -0.00146 0.00741 0.00595 2.02829 A1 2.09508 0.00675 0.00406 0.00850 0.01062 2.10569 A2 1.92557 -0.01328 -0.00759 -0.04720 -0.05516 1.87041 A3 1.55793 0.01801 -0.00175 0.10047 0.09817 1.65610 A4 1.95738 0.00035 0.00592 -0.01613 -0.01003 1.94735 A5 1.44357 0.00403 -0.00801 0.05734 0.04913 1.49270 A6 2.47013 -0.00984 0.00953 -0.07978 -0.07002 2.40011 A7 1.96706 0.00789 -0.00792 0.07429 0.06725 2.03431 A8 1.64346 0.00560 0.00678 0.00630 0.01455 1.65801 A9 1.70283 -0.00387 -0.00239 -0.00351 -0.00716 1.69567 A10 2.16643 -0.00861 0.00201 -0.04502 -0.04557 2.12086 A11 1.78794 0.00869 -0.00429 0.04180 0.03580 1.82375 A12 2.13262 -0.00707 0.00377 -0.04833 -0.04435 2.08828 A13 2.00658 0.00743 -0.00029 0.02611 0.02466 2.03125 A14 2.13213 0.00829 -0.01126 0.06092 0.04873 2.18086 A15 2.10584 -0.01270 0.00482 -0.05521 -0.05174 2.05410 A16 2.04278 0.00200 -0.00038 0.00484 0.00446 2.04724 A17 2.48192 -0.04272 0.00859 -0.13362 -0.12272 2.35921 A18 1.66891 0.01993 -0.00845 0.06608 0.06043 1.72934 A19 1.89269 0.01754 -0.00557 0.11078 0.10851 2.00119 A20 2.08043 0.00336 -0.00029 0.02050 0.02022 2.10065 A21 1.78557 0.00103 0.00064 0.00128 0.00192 1.78749 A22 1.91694 0.00003 -0.00069 0.00196 0.00126 1.91821 A23 1.92824 0.00118 0.00135 0.00234 0.00369 1.93193 A24 1.92562 -0.00092 -0.00024 -0.00381 -0.00406 1.92157 A25 1.95053 -0.00084 -0.00018 -0.00191 -0.00209 1.94844 A26 1.95032 -0.00035 -0.00077 0.00028 -0.00049 1.94982 A27 1.80886 0.00062 0.00048 0.00177 0.00226 1.81111 A28 1.87150 0.00029 0.00023 0.00041 0.00064 1.87214 A29 1.95584 -0.00003 0.00059 0.00001 0.00060 1.95643 A30 1.93606 -0.00044 -0.00023 -0.00206 -0.00229 1.93377 A31 1.93638 -0.00062 -0.00031 -0.00258 -0.00288 1.93350 A32 1.94961 0.00022 -0.00067 0.00242 0.00175 1.95136 A33 2.13541 0.00991 -0.00395 0.07684 0.07389 2.20930 A34 1.33350 -0.02001 -0.00936 -0.03630 -0.04617 1.28733 A35 1.32253 0.01856 -0.00022 0.06814 0.07049 1.39301 A36 1.36797 0.02710 0.01047 0.07264 0.08227 1.45023 A37 2.19296 -0.01043 -0.00205 -0.02667 -0.02959 2.16337 A38 2.07023 -0.01053 -0.00595 -0.00525 -0.01062 2.05961 D1 -0.20959 0.00203 -0.00041 0.03459 0.03501 -0.17458 D2 -2.47517 0.00523 -0.00311 0.05056 0.04782 -2.42736 D3 1.65665 0.01198 -0.00797 0.09934 0.09151 1.74816 D4 2.10715 -0.00540 0.00433 -0.03497 -0.02889 2.07826 D5 -0.15843 -0.00221 0.00163 -0.01900 -0.01609 -0.17452 D6 -2.30980 0.00454 -0.00323 0.02979 0.02761 -2.28219 D7 -1.62575 -0.01252 0.01065 -0.09004 -0.07927 -1.70502 D8 2.39185 -0.00932 0.00796 -0.07406 -0.06646 2.32539 D9 0.24048 -0.00257 0.00310 -0.02528 -0.02277 0.21772 D10 3.03004 -0.02256 0.01404 -0.17932 -0.16498 2.86506 D11 -0.98053 -0.00360 -0.00283 0.00051 -0.00317 -0.98371 D12 0.72686 -0.00929 0.01468 -0.09570 -0.08012 0.64675 D13 2.99947 0.00967 -0.00218 0.08413 0.08169 3.08116 D14 -1.77142 -0.00034 0.00600 -0.02944 -0.02292 -1.79433 D15 0.50120 0.01862 -0.01087 0.15038 0.13889 0.64009 D16 -0.99558 -0.00121 0.00281 0.00351 0.00694 -0.98864 D17 0.10571 0.00082 -0.00284 0.01795 0.01459 0.12030 D18 1.38940 -0.00415 0.00684 -0.04633 -0.03762 1.35178 D19 2.49069 -0.00212 0.00119 -0.03189 -0.02997 2.46072 D20 -3.02659 -0.00436 0.00927 -0.03098 -0.02140 -3.04799 D21 -1.92530 -0.00233 0.00362 -0.01654 -0.01375 -1.93905 D22 -0.32967 -0.00846 0.00749 -0.07384 -0.06603 -0.39570 D23 2.51828 0.00051 -0.01015 0.03399 0.02536 2.54364 D24 1.62945 0.00029 0.01122 -0.03067 -0.02011 1.60933 D25 -1.80579 0.00926 -0.00642 0.07716 0.07127 -1.73451 D26 -2.14124 -0.01088 0.01431 -0.11464 -0.10178 -2.24302 D27 0.70671 -0.00192 -0.00333 -0.00681 -0.01040 0.69632 D28 0.08492 0.00487 -0.00043 0.02630 0.02715 0.11207 D29 2.12719 0.00939 -0.00074 0.06706 0.06624 2.19342 D30 -2.02903 -0.00585 0.00318 -0.05368 -0.04851 -2.07754 D31 0.01324 -0.00133 0.00288 -0.01291 -0.00942 0.00382 D32 1.85891 0.00246 0.00224 0.01637 0.01882 1.87772 D33 -2.38201 0.00699 0.00193 0.05713 0.05790 -2.32410 D34 -1.45554 0.00493 -0.01060 0.04951 0.03717 -1.41837 D35 1.97488 -0.00767 0.01120 -0.07756 -0.06463 1.91025 D36 -3.11431 0.00021 0.00051 0.00034 0.00085 -3.11346 D37 -1.06923 -0.00030 0.00026 -0.00253 -0.00227 -1.07150 D38 1.09006 0.00008 -0.00027 0.00078 0.00052 1.09057 D39 -1.34650 0.01355 -0.01379 0.13248 0.11878 -1.22772 D40 2.72430 -0.00270 0.00367 -0.03028 -0.02671 2.69759 D41 2.65364 0.00047 -0.00042 0.00500 0.00459 2.65823 D42 -1.58066 0.00039 -0.00035 0.00369 0.00335 -1.57731 D43 0.56469 0.00085 -0.00065 0.00700 0.00635 0.57104 D44 -0.11582 -0.00191 0.00065 -0.01357 -0.01244 -0.12827 D45 -2.28775 -0.00274 -0.00145 -0.02016 -0.02119 -2.30894 D46 2.13555 0.01038 0.00134 0.05883 0.05892 2.19447 D47 -0.03638 0.00954 -0.00076 0.05224 0.05017 0.01379 Item Value Threshold Converged? Maximum Force 0.107868 0.000450 NO RMS Force 0.014328 0.000300 NO Maximum Displacement 0.551812 0.001800 NO RMS Displacement 0.151668 0.001200 NO Predicted change in Energy=-6.853734D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.321916 -1.425620 0.180806 2 6 0 0.800362 -0.178221 1.172529 3 6 0 1.001580 -0.371985 2.683902 4 8 0 1.125081 -1.688363 3.129113 5 6 0 2.341236 -2.817589 0.867341 6 8 0 2.687615 -4.069567 0.438653 7 6 0 -0.090354 -2.439554 3.316129 8 1 0 0.282751 -3.403719 3.688817 9 1 0 -0.713934 -1.956998 4.077912 10 1 0 -0.623258 -2.552639 2.370258 11 6 0 1.695263 -5.123418 0.378084 12 1 0 2.063396 -5.783705 -0.418917 13 1 0 1.707259 -5.637303 1.345449 14 1 0 0.703552 -4.739659 0.135468 15 6 0 0.103715 -1.941735 -0.569745 16 1 0 -0.806474 -2.312432 -0.135376 17 6 0 -0.582824 -0.094355 0.562584 18 1 0 -1.492488 -0.159203 1.128563 19 1 0 2.274395 -0.960200 -0.060309 20 1 0 1.604434 0.590995 0.870663 21 8 0 1.255873 0.509959 3.465509 22 8 0 3.238497 -2.184143 1.328060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.676764 0.000000 3 C 2.734640 1.536972 0.000000 4 O 2.966529 2.492828 1.395104 0.000000 5 C 1.856858 3.071432 3.327995 2.805316 0.000000 6 O 2.986984 4.386669 4.642840 3.917936 1.367918 7 C 3.585083 3.240683 2.422163 1.441022 3.471614 8 H 4.159192 4.123525 3.273832 1.991289 3.541416 9 H 4.428825 3.728055 2.720022 2.086711 4.514692 10 H 3.138085 3.016474 2.737467 2.092732 3.334244 11 C 3.721829 5.087923 5.326735 4.437665 2.444074 12 H 4.461206 5.962332 6.327847 5.499162 3.244919 13 H 4.386702 5.536600 5.478413 4.372016 2.929386 14 H 3.371540 4.678844 5.065561 4.295347 2.629068 15 C 1.521090 2.575037 3.722431 3.845639 2.799793 16 H 2.327327 2.974457 3.870752 3.844120 3.341961 17 C 2.355007 1.514024 2.662218 3.470572 4.007369 18 H 3.228457 2.293351 2.946988 3.632107 4.672547 19 H 1.087183 2.074645 3.081679 3.467500 2.077233 20 H 2.149990 1.152973 2.139766 3.244357 3.487311 21 O 3.813149 2.436974 1.205570 2.227754 4.359021 22 O 2.358990 3.161078 3.182141 2.820659 1.191047 6 7 8 9 10 6 O 0.000000 7 C 4.319018 0.000000 8 H 4.097595 1.098962 0.000000 9 H 5.410886 1.096369 1.799382 0.000000 10 H 4.122384 1.091534 1.812122 1.810826 0.000000 11 C 1.448804 4.361612 3.989173 5.433155 3.994145 12 H 2.015774 5.456423 5.070355 6.525237 5.043550 13 H 2.059411 4.164203 3.536876 5.183934 3.999587 14 H 2.115999 4.004669 3.819437 5.029446 3.396729 15 C 3.495865 3.922436 4.506085 4.719057 3.089549 16 H 3.952934 3.527304 4.123320 4.229266 2.523781 17 C 5.149120 3.650273 4.634052 3.980472 3.051636 18 H 5.765430 3.457084 4.498139 3.540745 2.833003 19 H 3.176142 4.379595 4.898303 5.200826 4.103646 20 H 4.804243 4.246980 5.064245 4.706756 4.134469 21 O 5.673076 3.245653 4.039022 3.215751 3.756357 22 O 2.156232 3.885730 3.974540 4.820269 4.016855 11 12 13 14 15 11 C 0.000000 12 H 1.098504 0.000000 13 H 1.095453 1.805894 0.000000 14 H 1.090699 1.801819 1.810317 0.000000 15 C 3.681645 4.315534 4.460555 2.947119 0.000000 16 H 3.797889 4.512902 4.423399 2.871404 1.074494 17 C 5.524055 6.350947 6.048275 4.839012 2.272953 18 H 5.947134 6.831840 6.347835 5.175848 2.934201 19 H 4.226105 4.841417 4.916614 4.097583 2.436142 20 H 5.736322 6.520005 6.247215 5.456003 3.277446 21 O 6.438959 7.439829 6.518223 6.241211 4.860200 22 O 3.453022 4.170088 3.777474 3.791950 3.672504 16 17 18 19 20 16 H 0.000000 17 C 2.336029 0.000000 18 H 2.589316 1.073325 0.000000 19 H 3.365400 3.049817 4.030437 0.000000 20 H 3.905698 2.312729 3.196911 1.929187 0.000000 21 O 5.018520 3.488979 3.669139 3.953498 2.619406 22 O 4.303475 4.422178 5.149991 2.086887 3.252809 21 22 21 O 0.000000 22 O 3.969594 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 0.190393 -1.239262 -0.563019 2 6 0 -1.462171 -0.971786 -0.468014 3 6 0 -1.911400 0.480914 -0.244096 4 8 0 -0.974088 1.337581 0.333730 5 6 0 1.374793 0.186066 -0.679467 6 8 0 2.722142 0.344679 -0.504275 7 6 0 -0.828523 1.288155 1.766529 8 1 0 -0.070683 2.061655 1.953856 9 1 0 -1.774544 1.563278 2.247546 10 1 0 -0.484928 0.302435 2.085507 11 6 0 3.303265 0.260326 0.820193 12 1 0 4.329755 -0.083659 0.633904 13 1 0 3.302315 1.271858 1.240693 14 1 0 2.768856 -0.444300 1.458576 15 6 0 0.558768 -2.181226 0.573079 16 1 0 0.376337 -2.023759 1.620199 17 6 0 -1.710145 -2.045807 0.569895 18 1 0 -2.205990 -1.871914 1.505805 19 1 0 0.221268 -1.243205 -1.649757 20 1 0 -1.705498 -1.181637 -1.575309 21 8 0 -2.912631 0.972563 -0.701499 22 8 0 0.933730 0.718298 -1.649408 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3146903 0.6713712 0.6033086 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 424.3779621431 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_Cyclobutene_min_PM6_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998848 -0.008308 0.008487 -0.046489 Ang= -5.50 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) = 0.160357943078 A.U. after 23 cycles NFock= 22 Conv=0.72D-08 -V/T= 1.0041 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 -0.054671491 -0.044612582 0.032598949 2 6 -0.019104165 -0.034530385 -0.012037861 3 6 0.006467925 0.016735859 -0.014808766 4 8 -0.006861796 -0.005918559 0.001665888 5 6 -0.009885595 0.047918185 -0.029261327 6 8 -0.025718294 -0.000925325 0.003836498 7 6 0.000263487 0.000743440 -0.000486348 8 1 -0.000029697 -0.000273818 0.000047429 9 1 0.000514296 0.000137602 0.000081297 10 1 0.000057073 -0.000263339 -0.000351466 11 6 -0.000994683 0.003733960 -0.001805596 12 1 0.000657491 0.000393958 -0.000233324 13 1 0.000147209 0.000177427 0.000261386 14 1 -0.000283707 0.000574844 -0.000978448 15 6 0.056974421 0.031845567 0.011121596 16 1 0.008777667 0.002277982 0.008180713 17 6 0.048575713 -0.015203937 0.010343215 18 1 0.005795950 0.006791970 0.006403449 19 1 -0.004373768 -0.000130419 -0.035428661 20 1 -0.022173291 -0.000623932 0.002831298 21 8 -0.006285918 -0.007580342 -0.007583036 22 8 0.022151174 -0.001268158 0.025603114 ------------------------------------------------------------------- Cartesian Forces: Max 0.056974421 RMS 0.018564939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.066698692 RMS 0.013469194 Search for a local minimum. Step number 9 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -3.15D-02 DEPred=-6.85D-02 R= 4.59D-01 Trust test= 4.59D-01 RLast= 6.97D-01 DXMaxT set to 2.04D+00 ITU= 0 1 1 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00233 0.00247 0.00604 0.01286 Eigenvalues --- 0.01295 0.01295 0.01296 0.01398 0.01712 Eigenvalues --- 0.02338 0.03261 0.03441 0.03724 0.03924 Eigenvalues --- 0.04726 0.04835 0.05746 0.05994 0.06281 Eigenvalues --- 0.07040 0.08825 0.09909 0.10175 0.10228 Eigenvalues --- 0.10272 0.10984 0.11013 0.11580 0.13913 Eigenvalues --- 0.15882 0.15993 0.16000 0.16000 0.16000 Eigenvalues --- 0.16017 0.16416 0.19358 0.20504 0.22470 Eigenvalues --- 0.24795 0.24943 0.25170 0.26659 0.36619 Eigenvalues --- 0.36885 0.37032 0.37223 0.37229 0.37230 Eigenvalues --- 0.37230 0.37230 0.37544 0.39464 0.40400 Eigenvalues --- 0.40692 0.41009 0.41876 0.49948 0.55515 RFO step: Lambda=-5.66679785D-02 EMin= 2.29615512D-03 Quartic linear search produced a step of -0.17203. Iteration 1 RMS(Cart)= 0.17134179 RMS(Int)= 0.01354768 Iteration 2 RMS(Cart)= 0.02985975 RMS(Int)= 0.00069965 Iteration 3 RMS(Cart)= 0.00019640 RMS(Int)= 0.00069023 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00069023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.16862 -0.02672 0.00421 -0.11329 -0.10904 3.05959 R2 3.50895 -0.04653 0.02212 -0.33703 -0.31491 3.19404 R3 2.87444 -0.06670 -0.08082 0.00310 -0.07765 2.79679 R4 2.05448 0.00397 -0.00444 0.05394 0.04950 2.10398 R5 2.90446 -0.02230 -0.01046 0.00039 -0.01007 2.89439 R6 2.86109 -0.05743 -0.01206 -0.06837 -0.08059 2.78050 R7 2.17880 -0.01662 -0.00167 -0.04988 -0.05155 2.12725 R8 2.63636 0.00503 -0.00270 0.02266 0.01996 2.65633 R9 2.27820 -0.01179 0.00192 -0.00403 -0.00211 2.27609 R10 2.72314 -0.00095 -0.00197 0.00218 0.00021 2.72334 R11 2.58499 -0.01059 -0.00316 -0.00799 -0.01115 2.57384 R12 2.25075 0.02592 0.00877 0.02709 0.03586 2.28661 R13 2.73784 -0.00311 -0.00134 -0.00408 -0.00542 2.73242 R14 2.07674 0.00025 -0.00027 0.00072 0.00045 2.07719 R15 2.07184 -0.00018 0.00034 -0.00200 -0.00165 2.07019 R16 2.06270 0.00030 -0.00005 -0.00041 -0.00047 2.06223 R17 2.07587 0.00015 -0.00022 0.00069 0.00047 2.07634 R18 2.07011 0.00015 0.00018 -0.00088 -0.00070 2.06941 R19 2.06112 0.00068 0.00027 -0.00058 -0.00031 2.06081 R20 2.03050 -0.00491 -0.00176 -0.00195 -0.00371 2.02679 R21 4.29526 -0.01431 -0.00223 -0.06545 -0.06765 4.22760 R22 2.02829 -0.00195 -0.00102 0.00065 -0.00037 2.02792 A1 2.10569 -0.01221 -0.00183 -0.03548 -0.03716 2.06853 A2 1.87041 0.01044 0.00949 0.01407 0.02396 1.89436 A3 1.65610 0.00584 -0.01689 0.09922 0.08619 1.74230 A4 1.94735 -0.00222 0.00173 -0.02457 -0.02374 1.92361 A5 1.49270 0.01168 -0.00845 0.07726 0.06947 1.56217 A6 2.40011 -0.01889 0.01205 -0.13828 -0.12750 2.27261 A7 2.03431 0.00002 -0.01157 0.03821 0.02635 2.06066 A8 1.65801 0.00321 -0.00250 0.00423 0.00189 1.65990 A9 1.69567 0.00313 0.00123 0.01838 0.01929 1.71496 A10 2.12086 -0.00256 0.00784 -0.03342 -0.02568 2.09518 A11 1.82375 0.00449 -0.00616 0.04236 0.03508 1.85882 A12 2.08828 -0.00720 0.00763 -0.05641 -0.04848 2.03980 A13 2.03125 -0.00216 -0.00424 0.00485 -0.00022 2.03103 A14 2.18086 0.00049 -0.00838 0.03574 0.02656 2.20742 A15 2.05410 0.00262 0.00890 -0.02285 -0.01481 2.03929 A16 2.04724 -0.00058 -0.00077 0.00419 0.00343 2.05067 A17 2.35921 -0.04153 0.02111 -0.15441 -0.13292 2.22629 A18 1.72934 0.04048 -0.01040 0.16124 0.15114 1.88047 A19 2.00119 0.00178 -0.01867 0.06972 0.05170 2.05289 A20 2.10065 -0.00592 -0.00348 -0.00649 -0.00997 2.09068 A21 1.78749 0.00020 -0.00033 0.00285 0.00252 1.79001 A22 1.91821 -0.00068 -0.00022 -0.00131 -0.00152 1.91668 A23 1.93193 0.00006 -0.00063 0.00032 -0.00032 1.93161 A24 1.92157 0.00004 0.00070 -0.00169 -0.00099 1.92057 A25 1.94844 -0.00015 0.00036 -0.00171 -0.00135 1.94709 A26 1.94982 0.00048 0.00008 0.00156 0.00164 1.95147 A27 1.81111 -0.00129 -0.00039 -0.00338 -0.00377 1.80734 A28 1.87214 0.00005 -0.00011 0.00065 0.00054 1.87269 A29 1.95643 -0.00048 -0.00010 -0.00273 -0.00283 1.95360 A30 1.93377 0.00057 0.00039 0.00134 0.00173 1.93551 A31 1.93350 0.00019 0.00050 -0.00082 -0.00033 1.93317 A32 1.95136 0.00081 -0.00030 0.00440 0.00410 1.95545 A33 2.20930 -0.01286 -0.01271 0.00273 -0.01009 2.19922 A34 1.28733 -0.00683 0.00794 -0.02870 -0.02096 1.26637 A35 1.39301 -0.00579 -0.01213 0.02322 0.01126 1.40427 A36 1.45023 -0.00651 -0.01415 0.00804 -0.00651 1.44373 A37 2.16337 -0.00506 0.00509 -0.03282 -0.02737 2.13600 A38 2.05961 0.00785 0.00183 0.01918 0.02105 2.08066 D1 -0.17458 0.00206 -0.00602 0.02189 0.01531 -0.15926 D2 -2.42736 0.00291 -0.00823 0.04024 0.03198 -2.39538 D3 1.74816 0.00909 -0.01574 0.09388 0.07784 1.82600 D4 2.07826 -0.00132 0.00497 -0.03083 -0.02697 2.05129 D5 -0.17452 -0.00048 0.00277 -0.01248 -0.01031 -0.18482 D6 -2.28219 0.00570 -0.00475 0.04115 0.03555 -2.24663 D7 -1.70502 -0.01422 0.01364 -0.12434 -0.10929 -1.81431 D8 2.32539 -0.01338 0.01143 -0.10599 -0.09262 2.23276 D9 0.21772 -0.00719 0.00392 -0.05235 -0.04677 0.17095 D10 2.86506 -0.01266 0.02838 -0.18487 -0.15553 2.70953 D11 -0.98371 0.00206 0.00055 0.01531 0.01629 -0.96742 D12 0.64675 -0.01444 0.01378 -0.14685 -0.13374 0.51301 D13 3.08116 0.00027 -0.01405 0.05333 0.03808 3.11924 D14 -1.79433 0.00159 0.00394 -0.02226 -0.01782 -1.81215 D15 0.64009 0.01631 -0.02389 0.17792 0.15399 0.79408 D16 -0.98864 0.00448 -0.00119 0.00521 0.00343 -0.98521 D17 0.12030 -0.00149 -0.00251 0.00848 0.00623 0.12653 D18 1.35178 -0.00492 0.00647 -0.05065 -0.04523 1.30655 D19 2.46072 -0.01089 0.00516 -0.04738 -0.04243 2.41829 D20 -3.04799 -0.00278 0.00368 -0.05937 -0.05394 -3.10193 D21 -1.93905 -0.00875 0.00237 -0.05610 -0.05114 -1.99019 D22 -0.39570 -0.00297 0.01136 -0.05760 -0.04598 -0.44168 D23 2.54364 0.00291 -0.00436 0.04388 0.04007 2.58371 D24 1.60933 -0.00046 0.00346 -0.04474 -0.04136 1.56797 D25 -1.73451 0.00542 -0.01226 0.05674 0.04469 -1.68982 D26 -2.24302 -0.00936 0.01751 -0.12029 -0.10340 -2.34643 D27 0.69632 -0.00348 0.00179 -0.01881 -0.01735 0.67896 D28 0.11207 -0.00220 -0.00467 0.00920 0.00440 0.11647 D29 2.19342 0.00165 -0.01139 0.03061 0.01930 2.21272 D30 -2.07754 -0.00346 0.00834 -0.02547 -0.01701 -2.09456 D31 0.00382 0.00040 0.00162 -0.00406 -0.00212 0.00170 D32 1.87772 0.00191 -0.00324 0.02183 0.01801 1.89573 D33 -2.32410 0.00577 -0.00996 0.04324 0.03291 -2.29120 D34 -1.41837 0.00308 -0.00639 0.04596 0.03917 -1.37919 D35 1.91025 -0.00215 0.01112 -0.05469 -0.04317 1.86708 D36 -3.11346 0.00007 -0.00015 0.00075 0.00060 -3.11286 D37 -1.07150 -0.00007 0.00039 -0.00028 0.00011 -1.07139 D38 1.09057 0.00010 -0.00009 0.00101 0.00092 1.09149 D39 -1.22772 0.01705 -0.02043 0.18796 0.16806 -1.05966 D40 2.69759 -0.00575 0.00459 -0.03928 -0.03523 2.66236 D41 2.65823 0.00029 -0.00079 0.00629 0.00551 2.66374 D42 -1.57731 0.00034 -0.00058 0.00648 0.00591 -1.57140 D43 0.57104 0.00109 -0.00109 0.01071 0.00961 0.58065 D44 -0.12827 0.00040 0.00214 -0.00683 -0.00485 -0.13311 D45 -2.30894 0.00816 0.00365 0.02224 0.02604 -2.28291 D46 2.19447 -0.00774 -0.01014 -0.00194 -0.01222 2.18226 D47 0.01379 0.00002 -0.00863 0.02713 0.01867 0.03246 Item Value Threshold Converged? Maximum Force 0.066699 0.000450 NO RMS Force 0.013469 0.000300 NO Maximum Displacement 0.747388 0.001800 NO RMS Displacement 0.193566 0.001200 NO Predicted change in Energy=-4.614302D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.420691 -1.484326 0.196498 2 6 0 0.835258 -0.296464 1.127958 3 6 0 1.015971 -0.414229 2.644338 4 8 0 1.157673 -1.715373 3.157021 5 6 0 2.396945 -2.664109 0.911949 6 8 0 2.605809 -3.940181 0.484039 7 6 0 -0.039506 -2.501560 3.316811 8 1 0 0.344125 -3.435656 3.751014 9 1 0 -0.715782 -2.008848 4.023915 10 1 0 -0.518248 -2.674945 2.351590 11 6 0 1.490783 -4.855036 0.381653 12 1 0 1.803533 -5.555099 -0.405340 13 1 0 1.399646 -5.366453 1.345682 14 1 0 0.569190 -4.344158 0.100705 15 6 0 0.292425 -2.119855 -0.520101 16 1 0 -0.576225 -2.556588 -0.067297 17 6 0 -0.514365 -0.324102 0.542542 18 1 0 -1.398918 -0.423706 1.141915 19 1 0 2.332809 -0.983371 -0.199351 20 1 0 1.520800 0.528895 0.787372 21 8 0 1.159820 0.495027 3.421042 22 8 0 3.315159 -2.099315 1.461534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.619063 0.000000 3 C 2.702005 1.531645 0.000000 4 O 2.981151 2.496869 1.405667 0.000000 5 C 1.690216 2.844516 3.157566 2.734273 0.000000 6 O 2.741971 4.101970 4.430216 3.767187 1.362017 7 C 3.592117 3.227808 2.433763 1.441132 3.427256 8 H 4.195387 4.120214 3.287116 1.993505 3.587429 9 H 4.414609 3.704667 2.728554 2.085058 4.450031 10 H 3.133925 2.997737 2.747793 2.092417 3.251313 11 C 3.376519 4.665540 5.006591 4.203702 2.429507 12 H 4.132792 5.562536 6.029041 5.277410 3.231905 13 H 4.048700 5.105950 5.134027 4.082877 2.912970 14 H 2.985443 4.184479 4.702555 4.074051 2.611775 15 C 1.479998 2.517045 3.666927 3.799143 2.603071 16 H 2.281887 2.920459 3.804965 3.756364 3.132127 17 C 2.282610 1.471379 2.601461 3.401007 3.753374 18 H 3.157361 2.237840 2.844126 3.502173 4.413713 19 H 1.113378 2.115715 3.185052 3.630703 2.015931 20 H 2.100527 1.125693 2.143050 3.283876 3.313370 21 O 3.792569 2.447455 1.204453 2.226113 4.219735 22 O 2.359563 3.084065 3.086229 2.770710 1.210022 6 7 8 9 10 6 O 0.000000 7 C 4.134238 0.000000 8 H 4.005357 1.099200 0.000000 9 H 5.224341 1.095495 1.798238 0.000000 10 H 3.853349 1.091287 1.811286 1.810905 0.000000 11 C 1.445934 4.061501 3.831717 5.122088 3.559445 12 H 2.010623 5.155124 4.888475 6.208152 4.613742 13 H 2.057064 3.763525 3.260018 4.787638 3.454617 14 H 2.111389 3.756197 3.768393 4.743038 3.005874 15 C 3.110246 3.870113 4.469500 4.655844 3.035115 16 H 3.513351 3.426848 4.024836 4.130074 2.422475 17 C 4.776498 3.558565 4.551162 3.872841 2.966334 18 H 5.369938 3.300856 4.349418 3.359356 2.703141 19 H 3.047011 4.505128 5.057069 5.308624 4.182971 20 H 4.608893 4.244559 5.087770 4.681629 4.107200 21 O 5.512525 3.229363 4.027966 3.186021 3.742775 22 O 2.201695 3.854561 3.981780 4.777287 3.977255 11 12 13 14 15 11 C 0.000000 12 H 1.098754 0.000000 13 H 1.095082 1.806873 0.000000 14 H 1.090533 1.801684 1.812377 0.000000 15 C 3.119365 3.754667 3.904802 2.325838 0.000000 16 H 3.123610 3.842992 3.714285 2.129696 1.072530 17 C 4.957405 5.799523 5.452868 4.186904 2.237152 18 H 5.344628 6.243468 5.683680 4.508604 2.915452 19 H 4.004543 4.606871 4.740182 3.807266 2.357465 20 H 5.399280 6.206246 5.922965 5.012357 3.199104 21 O 6.162028 7.187461 6.222666 5.898406 4.808595 22 O 3.476850 4.208643 3.789037 3.798885 3.614446 16 17 18 19 20 16 H 0.000000 17 C 2.315108 0.000000 18 H 2.586156 1.073128 0.000000 19 H 3.309823 3.015201 4.004748 0.000000 20 H 3.827294 2.220235 3.091587 1.979881 0.000000 21 O 4.949214 3.429232 3.547623 4.082745 2.658509 22 O 4.205864 4.319859 5.013218 2.229099 3.252954 21 22 21 O 0.000000 22 O 3.900739 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 0.342962 -1.175594 -0.593878 2 6 0 -1.264005 -1.070318 -0.426727 3 6 0 -1.879541 0.319652 -0.239546 4 8 0 -1.041465 1.304575 0.311321 5 6 0 1.229211 0.250450 -0.788270 6 8 0 2.541414 0.459724 -0.489244 7 6 0 -0.841851 1.286072 1.738442 8 1 0 -0.189516 2.155925 1.899857 9 1 0 -1.799401 1.434969 2.249360 10 1 0 -0.357219 0.358488 2.047678 11 6 0 3.002028 0.301214 0.872166 12 1 0 4.059533 0.026589 0.755873 13 1 0 2.903056 1.274235 1.364751 14 1 0 2.454985 -0.481552 1.398742 15 6 0 0.883069 -1.963277 0.536713 16 1 0 0.749640 -1.744565 1.578193 17 6 0 -1.348679 -2.065143 0.654065 18 1 0 -1.833981 -1.858588 1.588636 19 1 0 0.408578 -1.354522 -1.690824 20 1 0 -1.556700 -1.413400 -1.458138 21 8 0 -2.965261 0.678773 -0.617636 22 8 0 0.768045 0.844939 -1.735932 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3503203 0.7271849 0.6641711 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 431.7325795790 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_Cyclobutene_min_PM6_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999208 0.005499 -0.007049 -0.038772 Ang= 4.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.104503514167 A.U. after 22 cycles NFock= 21 Conv=0.46D-08 -V/T= 1.0027 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 -0.012657451 -0.044981977 0.036768573 2 6 -0.001466679 -0.027238673 0.000798454 3 6 0.002091982 0.009730850 -0.002357513 4 8 -0.004741033 -0.003320381 -0.001976947 5 6 0.007316367 0.054489294 -0.015011322 6 8 -0.013485101 0.001540901 0.007197720 7 6 0.000672984 0.001717403 -0.000869944 8 1 0.000336321 -0.000070630 0.000089569 9 1 0.000085746 0.000287584 0.000360426 10 1 -0.000112895 -0.000331475 -0.000280870 11 6 -0.000052591 0.001814907 -0.001672098 12 1 0.000546452 0.000015951 -0.000576456 13 1 -0.000013600 -0.000045297 0.000474084 14 1 -0.001771316 -0.000870733 -0.001535141 15 6 0.026720950 0.023649726 -0.004995954 16 1 0.003185939 0.005300360 0.006427932 17 6 0.018109853 -0.011616756 0.002416150 18 1 0.001600853 0.006556032 0.003310266 19 1 -0.011814823 0.000185204 -0.028603954 20 1 -0.009548260 0.009119865 0.002223480 21 8 -0.002987769 -0.007116063 -0.010829903 22 8 -0.002015931 -0.018816094 0.008643450 ------------------------------------------------------------------- Cartesian Forces: Max 0.054489294 RMS 0.013242516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.033981453 RMS 0.008203232 Search for a local minimum. Step number 10 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -5.59D-02 DEPred=-4.61D-02 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 6.18D-01 DXNew= 3.4329D+00 1.8539D+00 Trust test= 1.21D+00 RLast= 6.18D-01 DXMaxT set to 2.04D+00 ITU= 1 0 1 1 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00235 0.00247 0.00525 0.01290 Eigenvalues --- 0.01295 0.01295 0.01297 0.01399 0.01550 Eigenvalues --- 0.02366 0.02913 0.03411 0.03837 0.04093 Eigenvalues --- 0.04578 0.05246 0.05594 0.06184 0.06353 Eigenvalues --- 0.07214 0.08903 0.09972 0.10183 0.10239 Eigenvalues --- 0.10387 0.11002 0.11009 0.11620 0.14305 Eigenvalues --- 0.15537 0.15981 0.15996 0.16000 0.16000 Eigenvalues --- 0.16006 0.16132 0.18827 0.20327 0.22120 Eigenvalues --- 0.24347 0.24956 0.25182 0.25596 0.30978 Eigenvalues --- 0.36884 0.37013 0.37222 0.37227 0.37229 Eigenvalues --- 0.37230 0.37230 0.37274 0.38611 0.40572 Eigenvalues --- 0.40759 0.40930 0.41301 0.45861 0.54568 RFO step: Lambda=-2.18801978D-02 EMin= 2.29332632D-03 Quartic linear search produced a step of 0.74957. Iteration 1 RMS(Cart)= 0.17581661 RMS(Int)= 0.02249897 Iteration 2 RMS(Cart)= 0.04476087 RMS(Int)= 0.00235561 Iteration 3 RMS(Cart)= 0.00267653 RMS(Int)= 0.00181663 Iteration 4 RMS(Cart)= 0.00000179 RMS(Int)= 0.00181663 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00181663 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.05959 -0.01304 -0.08173 -0.03124 -0.11252 2.94707 R2 3.19404 -0.03314 -0.23605 -0.15551 -0.39156 2.80248 R3 2.79679 -0.03011 -0.05821 0.02241 -0.03489 2.76190 R4 2.10398 0.00057 0.03710 -0.02340 0.01370 2.11768 R5 2.89439 -0.01633 -0.00755 -0.15715 -0.16470 2.72969 R6 2.78050 -0.02141 -0.06041 0.03392 -0.02692 2.75359 R7 2.12725 0.00020 -0.03864 0.06192 0.02327 2.15052 R8 2.65633 0.00023 0.01496 -0.00226 0.01270 2.66903 R9 2.27609 -0.01271 -0.00158 -0.02977 -0.03135 2.24474 R10 2.72334 -0.00177 0.00016 -0.00635 -0.00620 2.71715 R11 2.57384 -0.00579 -0.00836 -0.00984 -0.01819 2.55564 R12 2.28661 -0.00639 0.02688 -0.05995 -0.03307 2.25354 R13 2.73242 0.00065 -0.00406 0.00489 0.00083 2.73325 R14 2.07719 0.00021 0.00034 0.00068 0.00102 2.07820 R15 2.07019 0.00031 -0.00124 0.00103 -0.00020 2.06998 R16 2.06223 0.00035 -0.00035 0.00042 0.00007 2.06231 R17 2.07634 0.00056 0.00035 0.00242 0.00277 2.07911 R18 2.06941 0.00044 -0.00053 0.00131 0.00078 2.07019 R19 2.06081 0.00148 -0.00023 0.00465 0.00442 2.06522 R20 2.02679 -0.00202 -0.00278 -0.00122 -0.00400 2.02278 R21 4.22760 -0.00951 -0.05071 -0.02761 -0.07896 4.14864 R22 2.02792 -0.00008 -0.00028 0.00322 0.00294 2.03086 A1 2.06853 -0.01165 -0.02785 -0.04756 -0.07338 1.99516 A2 1.89436 0.00438 0.01796 0.00095 0.01772 1.91208 A3 1.74230 0.00673 0.06461 0.00267 0.06791 1.81021 A4 1.92361 0.00499 -0.01779 0.06685 0.04966 1.97327 A5 1.56217 0.00924 0.05207 0.09318 0.15380 1.71597 A6 2.27261 -0.01696 -0.09557 -0.12733 -0.22456 2.04804 A7 2.06066 -0.00086 0.01975 -0.00165 0.01715 2.07780 A8 1.65990 0.00157 0.00142 0.00167 0.00409 1.66399 A9 1.71496 0.00468 0.01446 0.05617 0.07025 1.78521 A10 2.09518 -0.00081 -0.01925 -0.00493 -0.02396 2.07123 A11 1.85882 0.00132 0.02629 -0.01193 0.01003 1.86885 A12 2.03980 -0.00501 -0.03634 -0.02529 -0.06339 1.97640 A13 2.03103 -0.00322 -0.00017 -0.02249 -0.02441 2.00662 A14 2.20742 -0.00257 0.01991 -0.01355 0.00468 2.21210 A15 2.03929 0.00604 -0.01110 0.02210 0.00916 2.04845 A16 2.05067 -0.00186 0.00257 -0.00758 -0.00501 2.04566 A17 2.22629 -0.02389 -0.09963 -0.09001 -0.18883 2.03745 A18 1.88047 0.03398 0.11329 0.13030 0.24438 2.12486 A19 2.05289 -0.00615 0.03875 -0.05168 -0.01204 2.04085 A20 2.09068 0.00306 -0.00747 0.03155 0.02408 2.11475 A21 1.79001 -0.00053 0.00189 -0.00722 -0.00533 1.78468 A22 1.91668 -0.00042 -0.00114 -0.00096 -0.00210 1.91458 A23 1.93161 0.00044 -0.00024 0.00306 0.00282 1.93444 A24 1.92057 0.00012 -0.00074 0.00073 -0.00003 1.92055 A25 1.94709 0.00000 -0.00101 0.00061 -0.00040 1.94669 A26 1.95147 0.00032 0.00123 0.00295 0.00418 1.95565 A27 1.80734 -0.00158 -0.00283 -0.01297 -0.01579 1.79155 A28 1.87269 -0.00025 0.00041 -0.00232 -0.00199 1.87069 A29 1.95360 0.00277 -0.00212 0.02731 0.02515 1.97875 A30 1.93551 0.00017 0.00130 -0.00161 -0.00037 1.93514 A31 1.93317 -0.00108 -0.00025 -0.01088 -0.01107 1.92210 A32 1.95545 -0.00008 0.00307 0.00011 0.00306 1.95852 A33 2.19922 -0.00908 -0.00756 -0.03606 -0.04431 2.15491 A34 1.26637 -0.00150 -0.01571 0.00654 -0.00881 1.25755 A35 1.40427 -0.00736 0.00844 -0.07348 -0.06721 1.33706 A36 1.44373 -0.00382 -0.00488 -0.00003 -0.00602 1.43771 A37 2.13600 -0.00145 -0.02051 0.01136 -0.00899 2.12701 A38 2.08066 0.00512 0.01578 0.04033 0.05682 2.13748 D1 -0.15926 0.00045 0.01148 -0.01534 -0.00471 -0.16397 D2 -2.39538 0.00074 0.02397 -0.00954 0.01316 -2.38222 D3 1.82600 0.00471 0.05835 0.00600 0.06418 1.89017 D4 2.05129 0.00193 -0.02022 0.04028 0.01995 2.07124 D5 -0.18482 0.00222 -0.00772 0.04608 0.03782 -0.14700 D6 -2.24663 0.00619 0.02665 0.06162 0.08884 -2.15780 D7 -1.81431 -0.01147 -0.08192 -0.11439 -0.19769 -2.01200 D8 2.23276 -0.01118 -0.06943 -0.10859 -0.17982 2.05294 D9 0.17095 -0.00721 -0.03506 -0.09305 -0.12880 0.04215 D10 2.70953 -0.00861 -0.11658 0.04963 -0.06404 2.64550 D11 -0.96742 0.00085 0.01221 0.02428 0.03918 -0.92824 D12 0.51301 -0.00962 -0.10025 0.02597 -0.07124 0.44177 D13 3.11924 -0.00016 0.02854 0.00062 0.03198 -3.13196 D14 -1.81215 0.00306 -0.01336 0.09951 0.08054 -1.73161 D15 0.79408 0.01252 0.11543 0.07416 0.18376 0.97784 D16 -0.98521 0.00333 0.00257 0.04358 0.04684 -0.93837 D17 0.12653 -0.00216 0.00467 -0.02925 -0.02460 0.10193 D18 1.30655 -0.00471 -0.03390 0.03326 0.00240 1.30895 D19 2.41829 -0.01020 -0.03181 -0.03957 -0.06904 2.34925 D20 -3.10193 0.00276 -0.04043 0.15357 0.10690 -2.99503 D21 -1.99019 -0.00273 -0.03833 0.08074 0.03546 -1.95473 D22 -0.44168 -0.00103 -0.03447 0.09138 0.05715 -0.38454 D23 2.58371 0.00204 0.03003 -0.05526 -0.02447 2.55923 D24 1.56797 -0.00023 -0.03100 0.08808 0.05733 1.62530 D25 -1.68982 0.00284 0.03350 -0.05856 -0.02429 -1.71411 D26 -2.34643 -0.00727 -0.07751 0.03063 -0.04815 -2.39458 D27 0.67896 -0.00420 -0.01301 -0.11602 -0.12977 0.54919 D28 0.11647 -0.00250 0.00330 -0.02717 -0.02362 0.09284 D29 2.21272 0.00083 0.01446 0.02389 0.03872 2.25144 D30 -2.09456 -0.00221 -0.01275 -0.02371 -0.03562 -2.13017 D31 0.00170 0.00112 -0.00159 0.02735 0.02673 0.02843 D32 1.89573 0.00267 0.01350 0.03265 0.04411 1.93984 D33 -2.29120 0.00600 0.02467 0.08371 0.10646 -2.18474 D34 -1.37919 0.00104 0.02936 -0.07387 -0.04507 -1.42426 D35 1.86708 -0.00120 -0.03236 0.06034 0.02853 1.89561 D36 -3.11286 0.00014 0.00045 0.00199 0.00243 -3.11043 D37 -1.07139 -0.00018 0.00008 -0.00133 -0.00124 -1.07263 D38 1.09149 0.00023 0.00069 0.00387 0.00456 1.09605 D39 -1.05966 0.01437 0.12597 0.01218 0.13818 -0.92148 D40 2.66236 -0.00533 -0.02641 -0.00487 -0.03130 2.63107 D41 2.66374 0.00070 0.00413 0.01461 0.01865 2.68238 D42 -1.57140 0.00004 0.00443 0.00562 0.01001 -1.56139 D43 0.58065 0.00153 0.00720 0.02157 0.02891 0.60956 D44 -0.13311 0.00195 -0.00363 0.03383 0.02939 -0.10372 D45 -2.28291 0.00478 0.01952 0.01203 0.03057 -2.25233 D46 2.18226 -0.00361 -0.00916 0.03106 0.02305 2.20531 D47 0.03246 -0.00078 0.01399 0.00926 0.02423 0.05670 Item Value Threshold Converged? Maximum Force 0.033981 0.000450 NO RMS Force 0.008203 0.000300 NO Maximum Displacement 0.696797 0.001800 NO RMS Displacement 0.206284 0.001200 NO Predicted change in Energy=-4.410597D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.511215 -1.585588 0.277946 2 6 0 0.873858 -0.427595 1.105555 3 6 0 0.987484 -0.449506 2.545403 4 8 0 1.230026 -1.723401 3.105050 5 6 0 2.372224 -2.498691 1.068026 6 8 0 2.467518 -3.775029 0.631178 7 6 0 0.095416 -2.587029 3.290065 8 1 0 0.549802 -3.472301 3.758306 9 1 0 -0.615190 -2.120189 3.980697 10 1 0 -0.365667 -2.832778 2.331942 11 6 0 1.285855 -4.569780 0.378129 12 1 0 1.636900 -5.290121 -0.375767 13 1 0 1.030917 -5.077878 1.314590 14 1 0 0.449162 -3.988772 -0.017772 15 6 0 0.467485 -2.285589 -0.468184 16 1 0 -0.412317 -2.691315 -0.013086 17 6 0 -0.449343 -0.545333 0.506791 18 1 0 -1.338425 -0.621459 1.105698 19 1 0 2.314976 -1.077364 -0.314913 20 1 0 1.453744 0.480120 0.738336 21 8 0 1.085066 0.490592 3.264924 22 8 0 3.266891 -2.090449 1.742576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.559522 0.000000 3 C 2.589659 1.444491 0.000000 4 O 2.844394 2.409138 1.412388 0.000000 5 C 1.483011 2.556550 2.880851 2.460723 0.000000 6 O 2.415148 3.737659 4.112646 3.443923 1.352389 7 C 3.475663 3.168787 2.432963 1.437854 3.182627 8 H 4.073930 4.051214 3.286333 1.986982 3.392159 9 H 4.303226 3.653570 2.723933 2.080629 4.189457 10 H 3.049109 2.970749 2.748922 2.091566 3.033997 11 C 2.994366 4.225706 4.665057 3.942219 2.438353 12 H 3.763868 5.140107 5.690916 5.000312 3.227587 13 H 3.674426 4.657628 4.789428 3.807612 2.917551 14 H 2.643993 3.758220 4.402961 3.936201 2.664107 15 C 1.461534 2.468590 3.566974 3.696691 2.456295 16 H 2.237701 2.833731 3.678453 3.654712 2.993255 17 C 2.231207 1.457135 2.495915 3.310449 3.477331 18 H 3.120122 2.220761 2.740835 3.436368 4.158646 19 H 1.120628 2.125264 3.215252 3.645631 1.983928 20 H 2.117171 1.138009 2.084968 3.241433 3.134584 21 O 3.662535 2.355960 1.187863 2.224486 3.926697 22 O 2.341458 2.982865 2.921116 2.477878 1.192522 6 7 8 9 10 6 O 0.000000 7 C 3.756047 0.000000 8 H 3.680789 1.099737 0.000000 9 H 4.843641 1.095387 1.798574 0.000000 10 H 3.436185 1.091325 1.811515 1.813405 0.000000 11 C 1.446372 3.718577 3.629302 4.753205 3.092262 12 H 1.999842 4.808451 4.645085 5.839448 4.168991 13 H 2.056281 3.313910 2.963293 4.308796 2.833006 14 H 2.130865 3.609960 3.812564 4.540067 2.742521 15 C 2.725281 3.788633 4.390704 4.581712 2.972249 16 H 3.143717 3.343572 3.969762 4.039510 2.349754 17 C 4.353675 3.494553 4.487514 3.817813 2.927556 18 H 4.965418 3.269683 4.327705 3.321879 2.709219 19 H 2.862823 4.494597 5.044074 5.303359 4.156100 20 H 4.375558 4.214710 5.055587 4.642736 4.101844 21 O 5.200319 3.232923 4.029200 3.196777 3.744312 22 O 2.170717 3.563645 3.654485 4.481141 3.754182 11 12 13 14 15 11 C 0.000000 12 H 1.100219 0.000000 13 H 1.095497 1.808194 0.000000 14 H 1.092870 1.797885 1.816530 0.000000 15 C 2.569729 3.225412 3.360449 1.761828 0.000000 16 H 2.562317 3.329357 3.088904 1.557421 1.070411 17 C 4.384477 5.257787 4.836081 3.597186 2.195368 18 H 4.796399 5.730942 5.051444 3.974475 2.916804 19 H 3.706261 4.267413 4.506463 3.470714 2.212809 20 H 5.065514 5.879664 5.603766 4.642400 3.174515 21 O 5.829346 6.853889 5.900390 5.589738 4.693046 22 O 3.454461 4.169190 3.755993 3.826494 3.572424 16 17 18 19 20 16 H 0.000000 17 C 2.208367 0.000000 18 H 2.528568 1.074687 0.000000 19 H 3.183404 2.932527 3.946305 0.000000 20 H 3.755638 2.174145 3.024011 2.068045 0.000000 21 O 4.807498 3.321874 3.431068 4.097120 2.553366 22 O 4.120674 4.210100 4.875703 2.483092 3.302094 21 22 21 O 0.000000 22 O 3.706707 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 0.440010 -0.979695 -0.719255 2 6 0 -1.095303 -1.058679 -0.457180 3 6 0 -1.815976 0.152432 -0.140331 4 8 0 -1.022257 1.201248 0.374290 5 6 0 0.970928 0.400869 -0.826446 6 8 0 2.260801 0.586497 -0.464888 7 6 0 -0.700196 1.155608 1.774867 8 1 0 -0.120533 2.080156 1.911336 9 1 0 -1.620737 1.198883 2.366985 10 1 0 -0.104559 0.271269 2.007574 11 6 0 2.748657 0.142701 0.822369 12 1 0 3.819789 -0.020160 0.630964 13 1 0 2.599111 0.967920 1.527184 14 1 0 2.282936 -0.784143 1.166504 15 6 0 1.147483 -1.789894 0.270261 16 1 0 1.017530 -1.677792 1.326824 17 6 0 -1.006676 -2.104294 0.553798 18 1 0 -1.482453 -2.008272 1.512634 19 1 0 0.541554 -1.276425 -1.795102 20 1 0 -1.492534 -1.432332 -1.456007 21 8 0 -2.936489 0.411087 -0.437931 22 8 0 0.501236 1.196994 -1.579894 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4441168 0.8289281 0.7480032 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 444.6637317377 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_Cyclobutene_min_PM6_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998092 -0.046994 -0.021894 -0.033536 Ang= -7.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.880025563932E-01 A.U. after 21 cycles NFock= 20 Conv=0.37D-08 -V/T= 1.0022 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 -0.015569144 0.009662516 0.004058074 2 6 -0.006854431 0.003285630 -0.042930256 3 6 0.015564570 -0.011651661 0.036271453 4 8 -0.006822287 -0.005095301 0.003322937 5 6 0.023165999 0.000137848 -0.000366964 6 8 -0.005049179 -0.034787279 0.002688207 7 6 -0.000556922 0.000661450 0.001686981 8 1 -0.000048403 -0.000775039 0.000317931 9 1 -0.000414616 -0.000199279 0.000343256 10 1 -0.000264478 -0.000253566 0.000166695 11 6 0.015842189 -0.008807829 0.003188749 12 1 -0.000375211 -0.000424498 -0.000768794 13 1 -0.000481022 0.000529537 0.000063462 14 1 -0.005516605 -0.010679584 -0.001599322 15 6 -0.005122486 0.026066534 -0.022006255 16 1 -0.009833798 0.006614635 0.005149271 17 6 -0.006095780 -0.008481192 -0.008382666 18 1 0.000553158 0.005188897 0.001451669 19 1 -0.002692115 0.002046385 -0.020923562 20 1 -0.006606732 0.006529048 -0.000877632 21 8 -0.003596937 0.017671449 0.015697694 22 8 0.020774230 0.002761299 0.023449072 ------------------------------------------------------------------- Cartesian Forces: Max 0.042930256 RMS 0.012287273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.074635043 RMS 0.016769613 Search for a local minimum. Step number 11 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -1.65D-02 DEPred=-4.41D-02 R= 3.74D-01 Trust test= 3.74D-01 RLast= 8.09D-01 DXMaxT set to 2.04D+00 ITU= 0 1 0 1 1 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00235 0.00241 0.00635 0.01181 Eigenvalues --- 0.01288 0.01295 0.01295 0.01318 0.01378 Eigenvalues --- 0.02425 0.03121 0.03539 0.04152 0.04313 Eigenvalues --- 0.04969 0.05574 0.05716 0.06144 0.07172 Eigenvalues --- 0.08674 0.09777 0.10055 0.10091 0.10172 Eigenvalues --- 0.10652 0.11048 0.11076 0.11602 0.12253 Eigenvalues --- 0.15278 0.15930 0.15995 0.16000 0.16000 Eigenvalues --- 0.16011 0.16250 0.19807 0.20314 0.22240 Eigenvalues --- 0.23718 0.25008 0.25271 0.28789 0.36766 Eigenvalues --- 0.36909 0.37011 0.37223 0.37229 0.37229 Eigenvalues --- 0.37230 0.37230 0.37873 0.38773 0.40579 Eigenvalues --- 0.40890 0.41129 0.45654 0.51723 0.67644 RFO step: Lambda=-5.03321543D-02 EMin= 2.27683519D-03 Quartic linear search produced a step of -0.30566. Iteration 1 RMS(Cart)= 0.18869317 RMS(Int)= 0.00966842 Iteration 2 RMS(Cart)= 0.01540480 RMS(Int)= 0.00099220 Iteration 3 RMS(Cart)= 0.00015566 RMS(Int)= 0.00098739 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00098739 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94707 0.02320 0.03439 -0.00916 0.02506 2.97213 R2 2.80248 0.07385 0.11968 -0.01319 0.10649 2.90898 R3 2.76190 0.01140 0.01067 -0.09667 -0.08568 2.67622 R4 2.11768 0.01007 -0.00419 0.03403 0.02984 2.14752 R5 2.72969 0.05792 0.05034 0.13484 0.18518 2.91487 R6 2.75359 0.00470 0.00823 -0.08412 -0.07625 2.67734 R7 2.15052 0.00212 -0.00711 -0.00857 -0.01569 2.13484 R8 2.66903 0.00603 -0.00388 0.01469 0.01081 2.67983 R9 2.24474 0.02320 0.00958 -0.02621 -0.01663 2.22810 R10 2.71715 0.00168 0.00189 -0.00155 0.00035 2.71750 R11 2.55564 0.05028 0.00556 0.03980 0.04536 2.60101 R12 2.25354 0.02979 0.01011 0.00344 0.01354 2.26708 R13 2.73325 0.00276 -0.00025 0.00522 0.00497 2.73821 R14 2.07820 0.00074 -0.00031 0.00282 0.00251 2.08071 R15 2.06998 0.00040 0.00006 0.00259 0.00265 2.07263 R16 2.06231 0.00002 -0.00002 0.00236 0.00233 2.06464 R17 2.07911 0.00069 -0.00085 0.00386 0.00301 2.08213 R18 2.07019 -0.00008 -0.00024 0.00241 0.00217 2.07236 R19 2.06522 -0.00087 -0.00135 0.00475 0.00340 2.06863 R20 2.02278 0.00776 0.00122 0.00585 0.00708 2.02986 R21 4.14864 -0.00867 0.02413 -0.11642 -0.09214 4.05650 R22 2.03086 -0.00002 -0.00090 0.00034 -0.00056 2.03030 A1 1.99516 -0.00837 0.02243 -0.06375 -0.04120 1.95396 A2 1.91208 -0.01695 -0.00541 -0.02996 -0.03633 1.87575 A3 1.81021 0.00905 -0.02076 0.07169 0.04750 1.85770 A4 1.97327 0.03166 -0.01518 0.13963 0.12525 2.09852 A5 1.71597 -0.00602 -0.04701 0.08422 0.03941 1.75538 A6 2.04804 -0.01056 0.06864 -0.21062 -0.14196 1.90608 A7 2.07780 0.00179 -0.00524 0.02608 0.02085 2.09865 A8 1.66399 0.00370 -0.00125 0.00902 0.00758 1.67157 A9 1.78521 0.00079 -0.02147 0.06550 0.04412 1.82933 A10 2.07123 -0.00115 0.00732 -0.02165 -0.01419 2.05703 A11 1.86885 0.00141 -0.00307 0.00437 0.00024 1.86910 A12 1.97640 -0.00660 0.01938 -0.07446 -0.05555 1.92086 A13 2.00662 0.00663 0.00746 -0.00283 0.00357 2.01020 A14 2.21210 -0.00163 -0.00143 -0.01601 -0.01856 2.19354 A15 2.04845 -0.00366 -0.00280 0.03095 0.02714 2.07559 A16 2.04566 0.00164 0.00153 0.00037 0.00190 2.04757 A17 2.03745 0.06621 0.05772 0.01385 0.06875 2.10620 A18 2.12486 -0.02330 -0.07470 0.10839 0.03127 2.15613 A19 2.04085 -0.03854 0.00368 -0.06074 -0.06026 1.98059 A20 2.11475 0.07464 -0.00736 0.15240 0.14504 2.25979 A21 1.78468 0.00042 0.00163 -0.00415 -0.00252 1.78216 A22 1.91458 0.00042 0.00064 -0.00143 -0.00079 1.91379 A23 1.93444 0.00047 -0.00086 0.00620 0.00533 1.93977 A24 1.92055 -0.00046 0.00001 -0.00171 -0.00170 1.91884 A25 1.94669 -0.00042 0.00012 -0.00119 -0.00107 1.94562 A26 1.95565 -0.00035 -0.00128 0.00176 0.00048 1.95613 A27 1.79155 -0.00264 0.00483 -0.01971 -0.01496 1.77659 A28 1.87069 -0.00341 0.00061 -0.01016 -0.00979 1.86090 A29 1.97875 0.01943 -0.00769 0.07137 0.06351 2.04226 A30 1.93514 -0.00154 0.00011 -0.00751 -0.00757 1.92757 A31 1.92210 -0.00607 0.00338 -0.02389 -0.02053 1.90158 A32 1.95852 -0.00538 -0.00094 -0.01034 -0.01157 1.94695 A33 2.15491 -0.00207 0.01354 -0.05629 -0.04191 2.11299 A34 1.25755 0.01194 0.00269 0.02901 0.03256 1.29011 A35 1.33706 -0.01211 0.02054 -0.08678 -0.06648 1.27058 A36 1.43771 0.00221 0.00184 -0.00016 0.00144 1.43915 A37 2.12701 -0.00077 0.00275 -0.01540 -0.01270 2.11431 A38 2.13748 0.00398 -0.01737 0.06156 0.04447 2.18195 D1 -0.16397 -0.01302 0.00144 -0.06976 -0.06817 -0.23215 D2 -2.38222 -0.01537 -0.00402 -0.06333 -0.06753 -2.44975 D3 1.89017 -0.00969 -0.01962 -0.00165 -0.02089 1.86928 D4 2.07124 0.00889 -0.00610 0.04342 0.03733 2.10857 D5 -0.14700 0.00655 -0.01156 0.04985 0.03797 -0.10903 D6 -2.15780 0.01222 -0.02715 0.11153 0.08461 -2.07319 D7 -2.01200 -0.00771 0.06043 -0.18191 -0.12222 -2.13422 D8 2.05294 -0.01005 0.05496 -0.17548 -0.12158 1.93137 D9 0.04215 -0.00438 0.03937 -0.11380 -0.07494 -0.03279 D10 2.64550 -0.00181 0.01957 -0.07104 -0.05189 2.59361 D11 -0.92824 0.00102 -0.01198 0.07008 0.05935 -0.86889 D12 0.44177 0.00138 0.02177 -0.09633 -0.07457 0.36720 D13 -3.13196 0.00420 -0.00977 0.04478 0.03667 -3.09530 D14 -1.73161 0.00272 -0.02462 0.03543 0.00874 -1.72287 D15 0.97784 0.00554 -0.05617 0.17654 0.11998 1.09781 D16 -0.93837 -0.00035 -0.01432 0.01688 0.00412 -0.93425 D17 0.10193 -0.00456 0.00752 -0.03573 -0.02749 0.07443 D18 1.30895 -0.00048 -0.00073 0.01737 0.01836 1.32731 D19 2.34925 -0.00469 0.02110 -0.03524 -0.01325 2.33600 D20 -2.99503 0.00799 -0.03268 0.08805 0.05229 -2.94274 D21 -1.95473 0.00378 -0.01084 0.03543 0.02067 -1.93406 D22 -0.38454 -0.00712 -0.01747 -0.05441 -0.07147 -0.45601 D23 2.55923 0.00075 0.00748 0.02322 0.03051 2.58974 D24 1.62530 -0.00127 -0.01752 -0.03776 -0.05504 1.57027 D25 -1.71411 0.00661 0.00742 0.03987 0.04694 -1.66717 D26 -2.39458 -0.01028 0.01472 -0.15800 -0.14304 -2.53761 D27 0.54919 -0.00241 0.03967 -0.08037 -0.04106 0.50814 D28 0.09284 -0.00300 0.00722 -0.03100 -0.02371 0.06913 D29 2.25144 0.00305 -0.01184 0.03914 0.02733 2.27877 D30 -2.13017 -0.00745 0.01089 -0.05911 -0.04799 -2.17816 D31 0.02843 -0.00140 -0.00817 0.01103 0.00306 0.03148 D32 1.93984 -0.00182 -0.01348 0.02968 0.01577 1.95561 D33 -2.18474 0.00423 -0.03254 0.09982 0.06681 -2.11793 D34 -1.42426 0.00077 0.01377 0.00269 0.01752 -1.40674 D35 1.89561 -0.00643 -0.00872 -0.06205 -0.07183 1.82378 D36 -3.11043 -0.00006 -0.00074 0.00162 0.00088 -3.10955 D37 -1.07263 -0.00019 0.00038 -0.00306 -0.00269 -1.07532 D38 1.09605 -0.00002 -0.00139 0.00246 0.00107 1.09712 D39 -0.92148 -0.01068 -0.04223 0.03644 -0.00778 -0.92926 D40 2.63107 -0.01560 0.00957 -0.13956 -0.12801 2.50306 D41 2.68238 0.00290 -0.00570 0.02978 0.02395 2.70634 D42 -1.56139 -0.00144 -0.00306 0.00813 0.00500 -1.55639 D43 0.60956 0.00220 -0.00884 0.03529 0.02666 0.63621 D44 -0.10372 0.00341 -0.00898 0.03240 0.02421 -0.07951 D45 -2.25233 0.00184 -0.00934 0.03548 0.02660 -2.22573 D46 2.20531 0.00145 -0.00705 0.00272 -0.00456 2.20074 D47 0.05670 -0.00011 -0.00741 0.00580 -0.00217 0.05453 Item Value Threshold Converged? Maximum Force 0.074635 0.000450 NO RMS Force 0.016770 0.000300 NO Maximum Displacement 0.861186 0.001800 NO RMS Displacement 0.193982 0.001200 NO Predicted change in Energy=-3.874599D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.455696 -1.522438 0.172124 2 6 0 0.895619 -0.387141 1.105432 3 6 0 1.054674 -0.490776 2.636188 4 8 0 1.166400 -1.810463 3.143112 5 6 0 2.402502 -2.473038 0.926816 6 8 0 2.492885 -3.800344 0.573904 7 6 0 -0.050506 -2.557943 3.311535 8 1 0 0.316763 -3.504040 3.738570 9 1 0 -0.699406 -2.048332 4.034150 10 1 0 -0.549944 -2.718851 2.353226 11 6 0 1.443249 -4.788868 0.430087 12 1 0 1.900201 -5.501501 -0.275138 13 1 0 1.313510 -5.254173 1.414612 14 1 0 0.488865 -4.444492 0.019158 15 6 0 0.365280 -2.041131 -0.567846 16 1 0 -0.522212 -2.392054 -0.074874 17 6 0 -0.417587 -0.400517 0.573836 18 1 0 -1.276810 -0.451347 1.216850 19 1 0 2.186514 -1.022073 -0.539907 20 1 0 1.436613 0.549009 0.778040 21 8 0 1.179899 0.417387 3.377636 22 8 0 3.315389 -2.096328 1.607978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.572784 0.000000 3 C 2.701251 1.542483 0.000000 4 O 2.998903 2.500261 1.418107 0.000000 5 C 1.539364 2.579451 2.944139 2.622769 0.000000 6 O 2.534964 3.805750 4.156284 3.509987 1.376393 7 C 3.632742 3.236422 2.439405 1.438038 3.422183 8 H 4.235971 4.121110 3.292342 1.986116 3.649552 9 H 4.453793 3.725728 2.730764 2.081289 4.411092 10 H 3.195497 3.013887 2.760287 2.096408 3.288161 11 C 3.276624 4.486780 4.846800 4.038322 2.555382 12 H 4.028718 5.391831 5.856458 5.083960 3.296754 13 H 3.935713 4.894714 4.924347 3.855968 3.026312 14 H 3.081649 4.219898 4.775024 4.142010 2.893524 15 C 1.416194 2.411805 3.625562 3.803447 2.563363 16 H 2.174710 2.724527 3.667599 3.680366 3.092555 17 C 2.220196 1.416786 2.535547 3.331387 3.517505 18 H 3.115329 2.176231 2.729815 3.395137 4.208169 19 H 1.136419 2.185563 3.413344 3.902155 2.074422 20 H 2.158331 1.129707 2.163272 3.351670 3.176137 21 O 3.756899 2.427136 1.179062 2.240201 3.981938 22 O 2.418570 3.004856 2.957337 2.656408 1.199689 6 7 8 9 10 6 O 0.000000 7 C 3.937895 0.000000 8 H 3.852065 1.101065 0.000000 9 H 5.023302 1.096789 1.799737 0.000000 10 H 3.687061 1.092560 1.812976 1.815886 0.000000 11 C 1.449000 3.938410 3.723683 5.009070 3.457781 12 H 1.991503 5.033290 4.754679 6.103465 4.544738 13 H 2.052154 3.567704 3.075264 4.603393 3.283491 14 H 2.176870 3.832719 3.840324 4.824285 3.082991 15 C 2.987495 3.935680 4.548371 4.723555 3.135220 16 H 3.390428 3.423126 4.059895 4.127180 2.450150 17 C 4.475452 3.504887 4.492957 3.842979 2.925478 18 H 5.083282 3.213919 4.268194 3.289519 2.638420 19 H 3.008858 4.711344 5.287862 5.504883 4.328681 20 H 4.480430 4.275895 5.142569 4.680920 4.136005 21 O 5.232026 3.220381 4.031484 3.169001 3.725287 22 O 2.156268 3.800584 3.938633 4.691182 3.985440 11 12 13 14 15 11 C 0.000000 12 H 1.101813 0.000000 13 H 1.096645 1.805722 0.000000 14 H 1.094671 1.787665 1.811881 0.000000 15 C 3.115758 3.796817 3.892675 2.477094 0.000000 16 H 3.140500 3.946752 3.712165 2.289895 1.074157 17 C 4.768753 5.666828 5.221262 4.181275 2.146610 18 H 5.179943 6.150080 5.460403 4.527392 2.899830 19 H 3.960061 4.496371 4.742674 3.861026 2.087140 20 H 5.349211 6.158959 5.839290 5.138987 3.109339 21 O 5.988530 6.992483 6.003158 5.949350 4.719612 22 O 3.484553 4.140542 3.743915 4.003431 3.666115 16 17 18 19 20 16 H 0.000000 17 C 2.097139 0.000000 18 H 2.450370 1.074390 0.000000 19 H 3.070880 2.899672 3.925116 0.000000 20 H 3.635150 2.093169 2.925052 2.183491 0.000000 21 O 4.765497 3.328997 3.385131 4.293304 2.615554 22 O 4.200789 4.228514 4.893591 2.653637 3.349090 21 22 21 O 0.000000 22 O 3.743096 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 0.422137 -1.228948 -0.491675 2 6 0 -1.136604 -1.113460 -0.316640 3 6 0 -1.810042 0.272512 -0.247235 4 8 0 -0.981577 1.322876 0.223307 5 6 0 1.056401 0.112949 -0.899920 6 8 0 2.335097 0.434318 -0.504806 7 6 0 -0.806910 1.438760 1.645986 8 1 0 -0.166255 2.330472 1.728184 9 1 0 -1.776297 1.629414 2.122311 10 1 0 -0.314918 0.553583 2.055977 11 6 0 2.913899 0.443655 0.823539 12 1 0 3.984181 0.301536 0.603785 13 1 0 2.737123 1.444396 1.235726 14 1 0 2.585749 -0.339519 1.514380 15 6 0 0.923281 -1.944873 0.622736 16 1 0 0.700543 -1.634513 1.626666 17 6 0 -1.213503 -1.944972 0.827894 18 1 0 -1.748543 -1.633536 1.705991 19 1 0 0.595540 -1.837376 -1.435706 20 1 0 -1.568326 -1.647830 -1.213470 21 8 0 -2.894515 0.530183 -0.631568 22 8 0 0.650901 0.790077 -1.803426 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3452723 0.7823726 0.7094164 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 436.9875348529 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_Cyclobutene_min_PM6_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995616 0.089814 0.015823 0.020763 Ang= 10.73 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713890078299E-01 A.U. after 22 cycles NFock= 21 Conv=0.38D-08 -V/T= 1.0018 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 0.046753227 0.007563322 0.033655114 2 6 0.025837474 -0.000215194 0.018078294 3 6 0.002786796 -0.025431075 -0.023597654 4 8 -0.002933433 0.005284675 -0.005391463 5 6 -0.000657801 -0.005072239 -0.009635211 6 8 -0.007174775 -0.010236234 -0.000228775 7 6 -0.000756889 0.001197846 0.001051525 8 1 -0.000195382 -0.000132494 -0.000274109 9 1 -0.000105706 -0.000340383 -0.000291166 10 1 0.000581909 -0.000026803 0.000332500 11 6 0.001996273 0.006761908 -0.000883672 12 1 0.000803038 0.000363209 0.000105981 13 1 0.000089831 0.001666979 0.000206418 14 1 0.004729454 0.006150765 0.000963241 15 6 -0.037780784 -0.005532570 -0.021036750 16 1 -0.006319230 -0.005416101 0.001471093 17 6 -0.029099015 -0.014166664 -0.011773077 18 1 -0.003122784 0.005973439 -0.002042997 19 1 -0.000145444 0.001071748 -0.004070206 20 1 0.000974290 0.004699391 0.002617693 21 8 0.001082322 0.020510029 0.015818088 22 8 0.002656630 0.005326445 0.004925133 ------------------------------------------------------------------- Cartesian Forces: Max 0.046753227 RMS 0.012326720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.048253432 RMS 0.007791286 Search for a local minimum. Step number 12 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -1.66D-02 DEPred=-3.87D-02 R= 4.29D-01 Trust test= 4.29D-01 RLast= 5.65D-01 DXMaxT set to 2.04D+00 ITU= 0 0 1 0 1 1 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00235 0.00237 0.00565 0.00885 Eigenvalues --- 0.01293 0.01295 0.01295 0.01342 0.01394 Eigenvalues --- 0.02423 0.03236 0.03564 0.04120 0.04323 Eigenvalues --- 0.04966 0.05611 0.05659 0.06229 0.07266 Eigenvalues --- 0.08677 0.09636 0.09772 0.10140 0.10315 Eigenvalues --- 0.10872 0.11062 0.11164 0.11784 0.13858 Eigenvalues --- 0.15300 0.15939 0.15997 0.16000 0.16000 Eigenvalues --- 0.16017 0.16388 0.20226 0.20584 0.22318 Eigenvalues --- 0.24344 0.25026 0.25438 0.30515 0.36862 Eigenvalues --- 0.37004 0.37206 0.37219 0.37225 0.37230 Eigenvalues --- 0.37230 0.37232 0.37752 0.38493 0.40462 Eigenvalues --- 0.40858 0.41123 0.45943 0.53825 0.64456 RFO step: Lambda=-1.83349049D-02 EMin= 2.29925550D-03 Quartic linear search produced a step of -0.30403. Iteration 1 RMS(Cart)= 0.06986292 RMS(Int)= 0.00438973 Iteration 2 RMS(Cart)= 0.00701303 RMS(Int)= 0.00061644 Iteration 3 RMS(Cart)= 0.00003637 RMS(Int)= 0.00061619 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061619 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97213 -0.00008 -0.00762 -0.01133 -0.01784 2.95429 R2 2.90898 -0.00379 -0.03238 0.08964 0.05726 2.96624 R3 2.67622 0.04825 0.02605 0.16943 0.19534 2.87156 R4 2.14752 0.00293 -0.00907 0.01537 0.00630 2.15382 R5 2.91487 -0.01228 -0.05630 -0.02557 -0.08187 2.83300 R6 2.67734 0.03631 0.02318 0.10362 0.12723 2.80457 R7 2.13484 0.00360 0.00477 0.02043 0.02520 2.16004 R8 2.67983 -0.00747 -0.00329 -0.01298 -0.01627 2.66357 R9 2.22810 0.02586 0.00506 0.06013 0.06519 2.29329 R10 2.71750 0.00014 -0.00011 0.00052 0.00042 2.71792 R11 2.60101 -0.00455 -0.01379 0.03377 0.01998 2.62099 R12 2.26708 0.00649 -0.00412 0.05109 0.04697 2.31405 R13 2.73821 -0.01575 -0.00151 -0.02634 -0.02785 2.71036 R14 2.08071 -0.00006 -0.00076 -0.00092 -0.00168 2.07903 R15 2.07263 -0.00029 -0.00081 -0.00160 -0.00241 2.07023 R16 2.06464 -0.00055 -0.00071 -0.00253 -0.00324 2.06140 R17 2.08213 0.00003 -0.00092 -0.00107 -0.00199 2.08014 R18 2.07236 -0.00053 -0.00066 -0.00250 -0.00316 2.06920 R19 2.06863 -0.00255 -0.00104 -0.00806 -0.00910 2.05953 R20 2.02986 0.00767 -0.00215 0.01763 0.01548 2.04534 R21 4.05650 -0.00325 0.02801 -0.08461 -0.05761 3.99889 R22 2.03030 0.00099 0.00017 0.00068 0.00085 2.03116 A1 1.95396 0.00714 0.01252 0.01999 0.03140 1.98536 A2 1.87575 -0.00853 0.01104 -0.05646 -0.04410 1.83166 A3 1.85770 0.00146 -0.01444 0.02320 0.01075 1.86845 A4 2.09852 0.00095 -0.03808 0.02930 -0.00903 2.08949 A5 1.75538 -0.00080 -0.01198 -0.03329 -0.04624 1.70913 A6 1.90608 0.00051 0.04316 0.02261 0.06568 1.97176 A7 2.09865 -0.00002 -0.00634 -0.00399 -0.01053 2.08812 A8 1.67157 0.00034 -0.00230 0.00458 0.00333 1.67490 A9 1.82933 0.00070 -0.01341 -0.00186 -0.01575 1.81358 A10 2.05703 -0.00081 0.00432 -0.00180 0.00174 2.05877 A11 1.86910 -0.00092 -0.00007 -0.00212 -0.00160 1.86749 A12 1.92086 0.00111 0.01689 0.00636 0.02358 1.94444 A13 2.01020 -0.00316 -0.00109 0.00393 0.00322 2.01341 A14 2.19354 0.00068 0.00564 0.00925 0.01528 2.20882 A15 2.07559 0.00268 -0.00825 -0.01211 -0.02000 2.05560 A16 2.04757 -0.00161 -0.00058 -0.00322 -0.00380 2.04377 A17 2.10620 -0.01236 -0.02090 0.08234 0.06226 2.16846 A18 2.15613 0.00313 -0.00951 -0.07445 -0.08337 2.07276 A19 1.98059 0.00986 0.01832 0.00591 0.02529 2.00588 A20 2.25979 -0.02583 -0.04410 0.00089 -0.04321 2.21659 A21 1.78216 0.00030 0.00077 0.00391 0.00466 1.78682 A22 1.91379 0.00073 0.00024 0.00507 0.00530 1.91909 A23 1.93977 -0.00066 -0.00162 -0.00436 -0.00598 1.93379 A24 1.91884 0.00000 0.00052 -0.00010 0.00041 1.91925 A25 1.94562 -0.00033 0.00032 -0.00291 -0.00259 1.94304 A26 1.95613 0.00001 -0.00015 -0.00106 -0.00120 1.95493 A27 1.77659 0.00136 0.00455 0.00934 0.01387 1.79047 A28 1.86090 0.00067 0.00298 -0.00156 0.00122 1.86212 A29 2.04226 -0.01166 -0.01931 -0.02947 -0.04892 1.99334 A30 1.92757 0.00235 0.00230 0.01043 0.01266 1.94023 A31 1.90158 0.00399 0.00624 0.01094 0.01720 1.91878 A32 1.94695 0.00349 0.00352 0.00230 0.00552 1.95247 A33 2.11299 0.00398 0.01274 0.00251 0.01387 2.12686 A34 1.29011 0.00445 -0.00990 0.03120 0.01991 1.31002 A35 1.27058 0.00118 0.02021 0.01169 0.03279 1.30337 A36 1.43915 0.00384 -0.00044 0.02087 0.01964 1.45879 A37 2.11431 0.00125 0.00386 0.01171 0.01581 2.13012 A38 2.18195 -0.00040 -0.01352 0.02042 0.00624 2.18819 D1 -0.23215 0.00122 0.02073 -0.00181 0.01910 -0.21305 D2 -2.44975 0.00200 0.02053 -0.00092 0.02014 -2.42961 D3 1.86928 0.00057 0.00635 -0.00875 -0.00234 1.86694 D4 2.10857 0.00103 -0.01135 0.00570 -0.00570 2.10287 D5 -0.10903 0.00181 -0.01155 0.00659 -0.00466 -0.11369 D6 -2.07319 0.00038 -0.02572 -0.00124 -0.02714 -2.10033 D7 -2.13422 -0.00183 0.03716 0.01584 0.05344 -2.08078 D8 1.93137 -0.00105 0.03696 0.01672 0.05448 1.98584 D9 -0.03279 -0.00249 0.02278 0.00890 0.03199 -0.00080 D10 2.59361 -0.00490 0.01578 -0.05719 -0.04097 2.55265 D11 -0.86889 -0.00079 -0.01804 -0.00174 -0.02039 -0.88928 D12 0.36720 -0.00045 0.02267 -0.02134 0.00123 0.36844 D13 -3.09530 0.00366 -0.01115 0.03411 0.02181 -3.07349 D14 -1.72287 -0.00100 -0.00266 -0.04047 -0.04190 -1.76477 D15 1.09781 0.00311 -0.03648 0.01498 -0.02132 1.07649 D16 -0.93425 -0.00299 -0.00125 -0.04285 -0.04492 -0.97917 D17 0.07443 -0.00026 0.00836 -0.00075 0.00756 0.08199 D18 1.32731 -0.00040 -0.00558 -0.04496 -0.05102 1.27629 D19 2.33600 0.00233 0.00403 -0.00286 0.00146 2.33746 D20 -2.94274 -0.00042 -0.01590 -0.05164 -0.06602 -3.00876 D21 -1.93406 0.00231 -0.00629 -0.00954 -0.01354 -1.94760 D22 -0.45601 -0.00209 0.02173 -0.01291 0.00838 -0.44763 D23 2.58974 0.00050 -0.00927 -0.00041 -0.01003 2.57971 D24 1.57027 -0.00235 0.01673 -0.01139 0.00560 1.57586 D25 -1.66717 0.00024 -0.01427 0.00111 -0.01281 -1.67999 D26 -2.53761 -0.00224 0.04349 -0.00593 0.03760 -2.50002 D27 0.50814 0.00035 0.01248 0.00657 0.01919 0.52732 D28 0.06913 0.00031 0.00721 0.00270 0.01016 0.07929 D29 2.27877 0.00269 -0.00831 0.04424 0.03609 2.31487 D30 -2.17816 0.00052 0.01459 0.00525 0.01993 -2.15823 D31 0.03148 0.00291 -0.00093 0.04678 0.04586 0.07735 D32 1.95561 0.00146 -0.00479 0.00403 -0.00022 1.95539 D33 -2.11793 0.00385 -0.02031 0.04556 0.02571 -2.09221 D34 -1.40674 0.00053 -0.00533 0.00311 -0.00241 -1.40915 D35 1.82378 -0.00179 0.02184 -0.00967 0.01235 1.83614 D36 -3.10955 -0.00029 -0.00027 -0.00161 -0.00190 -3.11145 D37 -1.07532 0.00017 0.00082 0.00237 0.00321 -1.07211 D38 1.09712 0.00024 -0.00033 0.00159 0.00126 1.09839 D39 -0.92926 0.00738 0.00236 0.14718 0.15097 -0.77828 D40 2.50306 0.00434 0.03892 0.11280 0.15028 2.65334 D41 2.70634 -0.00070 -0.00728 0.00022 -0.00714 2.69920 D42 -1.55639 0.00274 -0.00152 0.01524 0.01355 -1.54284 D43 0.63621 -0.00056 -0.00810 -0.00458 -0.01244 0.62377 D44 -0.07951 0.00119 -0.00736 0.00299 -0.00447 -0.08398 D45 -2.22573 -0.00313 -0.00809 -0.03342 -0.04165 -2.26738 D46 2.20074 0.00241 0.00139 -0.02192 -0.01999 2.18076 D47 0.05453 -0.00192 0.00066 -0.05833 -0.05717 -0.00264 Item Value Threshold Converged? Maximum Force 0.048253 0.000450 NO RMS Force 0.007791 0.000300 NO Maximum Displacement 0.290463 0.001800 NO RMS Displacement 0.069271 0.001200 NO Predicted change in Energy=-1.089887D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.463976 -1.517582 0.202989 2 6 0 0.895475 -0.387371 1.121397 3 6 0 1.057071 -0.488839 2.608362 4 8 0 1.192922 -1.797908 3.112912 5 6 0 2.423117 -2.513470 0.946025 6 8 0 2.524949 -3.865042 0.651810 7 6 0 -0.013441 -2.561413 3.287091 8 1 0 0.363250 -3.504079 3.711205 9 1 0 -0.670539 -2.063006 4.008179 10 1 0 -0.508618 -2.727148 2.329346 11 6 0 1.446480 -4.781136 0.417766 12 1 0 1.919069 -5.552940 -0.208854 13 1 0 1.159803 -5.185478 1.394133 14 1 0 0.596171 -4.345799 -0.106874 15 6 0 0.258311 -2.053732 -0.550660 16 1 0 -0.616014 -2.430519 -0.035820 17 6 0 -0.481100 -0.416370 0.567504 18 1 0 -1.350007 -0.436420 1.199868 19 1 0 2.237588 -1.035071 -0.480931 20 1 0 1.460137 0.548505 0.786974 21 8 0 1.191481 0.433557 3.385432 22 8 0 3.347513 -2.058197 1.607637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.563344 0.000000 3 C 2.647585 1.499157 0.000000 4 O 2.935934 2.458500 1.409499 0.000000 5 C 1.569664 2.623879 2.954416 2.592452 0.000000 6 O 2.614894 3.869094 4.169113 3.479132 1.386968 7 C 3.575476 3.200441 2.429451 1.438260 3.379305 8 H 4.179156 4.087082 3.284710 1.989303 3.587558 9 H 4.396944 3.686959 2.724358 2.084290 4.376118 10 H 3.142542 2.984154 2.745770 2.091100 3.248739 11 C 3.270660 4.483735 4.834683 4.028369 2.524914 12 H 4.081769 5.431429 5.858743 5.065737 3.290318 13 H 3.868437 4.813117 4.852146 3.798806 2.989380 14 H 2.974544 4.155405 4.739312 4.149083 2.793521 15 C 1.519563 2.445100 3.614737 3.789552 2.671668 16 H 2.284041 2.792527 3.682530 3.686049 3.194874 17 C 2.264699 1.484116 2.556623 3.345161 3.602164 18 H 3.175088 2.247389 2.789378 3.461196 4.314515 19 H 1.139754 2.188204 3.351973 3.819549 2.063077 20 H 2.147038 1.143042 2.134479 3.314672 3.213770 21 O 3.742880 2.426396 1.213557 2.248045 4.019030 22 O 2.411019 3.006756 2.951349 2.641187 1.224545 6 7 8 9 10 6 O 0.000000 7 C 3.884273 0.000000 8 H 3.763394 1.100176 0.000000 9 H 4.972292 1.095516 1.798223 0.000000 10 H 3.648487 1.090845 1.809229 1.812673 0.000000 11 C 1.434260 3.910443 3.694726 4.976049 3.419856 12 H 1.989179 4.990537 4.688845 6.055500 4.507907 13 H 2.039171 3.441731 2.971603 4.464664 3.114746 14 H 2.127655 3.882610 3.916691 4.873332 3.126621 15 C 3.140768 3.880711 4.503111 4.652511 3.055504 16 H 3.520844 3.379639 4.018915 4.061030 2.386112 17 C 4.575672 3.495149 4.486617 3.819102 2.905949 18 H 5.202990 3.264736 4.318865 3.315731 2.689069 19 H 3.061766 4.647025 5.213745 5.446647 4.278133 20 H 4.542190 4.253658 5.116417 4.662181 4.121263 21 O 5.265813 3.229761 4.036963 3.176123 3.741084 22 O 2.203384 3.790753 3.927009 4.680531 3.979712 11 12 13 14 15 11 C 0.000000 12 H 1.100761 0.000000 13 H 1.094974 1.811376 0.000000 14 H 1.089858 1.793780 1.809907 0.000000 15 C 3.128631 3.888368 3.795095 2.358955 0.000000 16 H 3.159909 4.025680 3.576045 2.267761 1.082346 17 C 4.773800 5.722578 5.110800 4.129857 2.116122 18 H 5.225761 6.232988 5.374983 4.558337 2.875192 19 H 3.932749 4.537248 4.680103 3.714174 2.227121 20 H 5.342432 6.199188 5.773856 5.049715 3.163114 21 O 6.005422 7.020430 5.961530 5.949189 4.748709 22 O 3.527622 4.189668 3.822505 3.967689 3.768479 16 17 18 19 20 16 H 0.000000 17 C 2.106893 0.000000 18 H 2.458068 1.074842 0.000000 19 H 3.207561 2.978804 4.006783 0.000000 20 H 3.723168 2.178888 3.006238 2.172493 0.000000 21 O 4.814036 3.385355 3.463050 4.266143 2.614837 22 O 4.306869 4.293688 4.986295 2.576982 3.321231 21 22 21 O 0.000000 22 O 3.744045 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 0.374481 -1.125319 -0.681965 2 6 0 -1.171056 -1.020044 -0.471544 3 6 0 -1.792529 0.316182 -0.196324 4 8 0 -0.939370 1.267909 0.397833 5 6 0 1.082085 0.262271 -0.876224 6 8 0 2.363121 0.554092 -0.431854 7 6 0 -0.741213 1.173224 1.819227 8 1 0 -0.079407 2.028246 2.022542 9 1 0 -1.695916 1.307142 2.339576 10 1 0 -0.261644 0.229182 2.081411 11 6 0 2.927548 0.231954 0.846720 12 1 0 4.006321 0.196637 0.630670 13 1 0 2.685399 1.064017 1.516051 14 1 0 2.598275 -0.724472 1.252454 15 6 0 0.854832 -2.069974 0.407055 16 1 0 0.658289 -1.881342 1.454558 17 6 0 -1.253594 -2.057090 0.586908 18 1 0 -1.799312 -1.898673 1.499258 19 1 0 0.541686 -1.535402 -1.732161 20 1 0 -1.608938 -1.395363 -1.458428 21 8 0 -2.900209 0.681070 -0.531917 22 8 0 0.635448 1.039780 -1.710194 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3301176 0.7803098 0.7054998 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 435.8100482111 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_Cyclobutene_min_PM6_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997232 -0.073744 -0.003109 0.008951 Ang= -8.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.671056365977E-01 A.U. after 20 cycles NFock= 19 Conv=0.95D-08 -V/T= 1.0017 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 0.001765958 -0.028470746 0.010126196 2 6 -0.009129868 0.002398351 -0.016352335 3 6 0.009277404 0.014934938 0.024516612 4 8 -0.003182106 0.002358822 -0.001223546 5 6 0.013760708 0.018082328 0.002070712 6 8 0.003268214 0.014160361 0.006033422 7 6 -0.000932198 0.000489730 0.000620002 8 1 0.000339151 -0.000277683 0.000109128 9 1 -0.000023290 0.000179153 0.000334965 10 1 -0.000228562 -0.000418244 -0.000490749 11 6 -0.003136743 0.005566055 -0.000447002 12 1 0.000525997 -0.000141843 0.000147200 13 1 -0.000813607 -0.000644305 0.000348637 14 1 0.000071647 0.001961250 -0.001218784 15 6 0.014011988 0.029453644 0.010120981 16 1 0.001947393 -0.001808176 0.004850511 17 6 0.017902009 -0.025711641 -0.002330719 18 1 0.001511093 0.008315276 -0.000774605 19 1 -0.011312419 -0.003255980 -0.005018597 20 1 -0.006477801 0.000294310 0.002914610 21 8 -0.005220957 -0.019373433 -0.018007640 22 8 -0.023924010 -0.018092168 -0.016328999 ------------------------------------------------------------------- Cartesian Forces: Max 0.029453644 RMS 0.010575782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.033608869 RMS 0.007113824 Search for a local minimum. Step number 13 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 13 DE= -4.28D-03 DEPred=-1.09D-02 R= 3.93D-01 Trust test= 3.93D-01 RLast= 4.33D-01 DXMaxT set to 2.04D+00 ITU= 0 0 0 1 0 1 1 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00235 0.00238 0.00566 0.00891 Eigenvalues --- 0.01274 0.01295 0.01295 0.01318 0.01428 Eigenvalues --- 0.02340 0.03189 0.03553 0.03918 0.04190 Eigenvalues --- 0.05018 0.05662 0.05744 0.06391 0.07276 Eigenvalues --- 0.08575 0.09517 0.09899 0.10131 0.10178 Eigenvalues --- 0.10892 0.11037 0.11169 0.11749 0.14175 Eigenvalues --- 0.15504 0.15954 0.15996 0.15999 0.16007 Eigenvalues --- 0.16038 0.16527 0.19917 0.21312 0.22226 Eigenvalues --- 0.24689 0.25085 0.27754 0.34941 0.36801 Eigenvalues --- 0.37017 0.37204 0.37223 0.37225 0.37230 Eigenvalues --- 0.37230 0.37371 0.37517 0.38311 0.40682 Eigenvalues --- 0.40940 0.41146 0.45625 0.57752 0.89780 RFO step: Lambda=-1.33245810D-02 EMin= 2.29853977D-03 Quartic linear search produced a step of -0.38480. Iteration 1 RMS(Cart)= 0.12685670 RMS(Int)= 0.00514531 Iteration 2 RMS(Cart)= 0.00940349 RMS(Int)= 0.00147324 Iteration 3 RMS(Cart)= 0.00004529 RMS(Int)= 0.00147299 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00147299 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95429 -0.00243 0.00686 -0.03267 -0.02620 2.92809 R2 2.96624 -0.02396 -0.02203 -0.04736 -0.06939 2.89684 R3 2.87156 -0.02346 -0.07517 0.08123 0.00616 2.87772 R4 2.15382 -0.00605 -0.00242 -0.00683 -0.00926 2.14457 R5 2.83300 0.00596 0.03150 0.06766 0.09916 2.93216 R6 2.80457 -0.01620 -0.04896 0.03156 -0.01742 2.78715 R7 2.16004 -0.00381 -0.00970 -0.01668 -0.02637 2.13366 R8 2.66357 -0.00279 0.00626 -0.00981 -0.00355 2.66002 R9 2.29329 -0.02683 -0.02508 0.00087 -0.02421 2.26908 R10 2.71792 0.00079 -0.00016 0.00301 0.00284 2.72076 R11 2.62099 -0.02141 -0.00769 -0.00742 -0.01511 2.60588 R12 2.31405 -0.03361 -0.01807 -0.02485 -0.04292 2.27113 R13 2.71036 -0.00159 0.01072 -0.02142 -0.01070 2.69966 R14 2.07903 0.00040 0.00065 0.00200 0.00265 2.08168 R15 2.07023 0.00032 0.00093 0.00116 0.00208 2.07231 R16 2.06140 0.00060 0.00125 0.00104 0.00229 2.06369 R17 2.08014 0.00024 0.00076 0.00185 0.00262 2.08276 R18 2.06920 0.00076 0.00122 0.00116 0.00237 2.07158 R19 2.05953 0.00131 0.00350 -0.00145 0.00205 2.06158 R20 2.04534 0.00136 -0.00596 0.01773 0.01177 2.05711 R21 3.99889 -0.01765 0.02217 -0.21957 -0.19716 3.80173 R22 2.03116 -0.00183 -0.00033 -0.00104 -0.00136 2.02979 A1 1.98536 0.00198 -0.01208 0.02775 0.01649 2.00186 A2 1.83166 -0.00092 0.01697 -0.06183 -0.04615 1.78550 A3 1.86845 0.00126 -0.00414 0.02449 0.01474 1.88320 A4 2.08949 -0.00078 0.00348 0.05513 0.05873 2.14821 A5 1.70913 0.00381 0.01779 0.04210 0.06086 1.76999 A6 1.97176 -0.00516 -0.02527 -0.08590 -0.11168 1.86008 A7 2.08812 0.00192 0.00405 0.02402 0.02723 2.11535 A8 1.67490 -0.00160 -0.00128 -0.01311 -0.01383 1.66107 A9 1.81358 0.00194 0.00606 0.03522 0.04105 1.85462 A10 2.05877 -0.00077 -0.00067 -0.01674 -0.01691 2.04186 A11 1.86749 -0.00041 0.00062 -0.00264 -0.00351 1.86398 A12 1.94444 -0.00085 -0.00907 -0.02297 -0.03256 1.91188 A13 2.01341 0.00187 -0.00124 0.00590 -0.00103 2.01238 A14 2.20882 -0.00255 -0.00588 -0.00714 -0.01861 2.19021 A15 2.05560 0.00098 0.00769 0.01974 0.02164 2.07723 A16 2.04377 0.00007 0.00146 -0.00039 0.00107 2.04484 A17 2.16846 -0.01470 -0.02396 -0.01012 -0.03626 2.13220 A18 2.07276 0.01500 0.03208 0.03358 0.06367 2.13643 A19 2.00588 0.00022 -0.00973 0.00890 -0.00318 2.00270 A20 2.21659 -0.02097 0.01663 -0.02826 -0.01164 2.20495 A21 1.78682 -0.00047 -0.00179 -0.00214 -0.00393 1.78290 A22 1.91909 -0.00016 -0.00204 0.00209 0.00004 1.91914 A23 1.93379 0.00039 0.00230 0.00123 0.00353 1.93732 A24 1.91925 0.00006 -0.00016 -0.00059 -0.00074 1.91851 A25 1.94304 -0.00011 0.00100 -0.00209 -0.00109 1.94195 A26 1.95493 0.00023 0.00046 0.00125 0.00170 1.95663 A27 1.79047 -0.00045 -0.00534 -0.00225 -0.00758 1.78289 A28 1.86212 0.00203 -0.00047 0.00321 0.00284 1.86496 A29 1.99334 -0.00307 0.01883 -0.02080 -0.00191 1.99143 A30 1.94023 0.00001 -0.00487 0.00777 0.00295 1.94318 A31 1.91878 0.00068 -0.00662 0.00595 -0.00069 1.91809 A32 1.95247 0.00071 -0.00212 0.00563 0.00365 1.95613 A33 2.12686 -0.00330 -0.00534 -0.02215 -0.02620 2.10066 A34 1.31002 0.00263 -0.00766 0.04057 0.03394 1.34395 A35 1.30337 -0.00265 -0.01262 -0.01859 -0.03181 1.27157 A36 1.45879 0.00013 -0.00756 0.03612 0.02811 1.48690 A37 2.13012 -0.00140 -0.00609 0.00224 -0.00712 2.12300 A38 2.18819 0.00422 -0.00240 0.06296 0.06077 2.24896 D1 -0.21305 0.00086 -0.00735 -0.04246 -0.04992 -0.26297 D2 -2.42961 0.00204 -0.00775 -0.02412 -0.03220 -2.46181 D3 1.86694 0.00301 0.00090 -0.00362 -0.00213 1.86480 D4 2.10287 0.00056 0.00219 0.00030 0.00191 2.10478 D5 -0.11369 0.00174 0.00179 0.01865 0.01963 -0.09406 D6 -2.10033 0.00271 0.01045 0.03914 0.04970 -2.05063 D7 -2.08078 -0.00525 -0.02056 -0.11850 -0.14000 -2.22078 D8 1.98584 -0.00407 -0.02096 -0.10016 -0.12228 1.86357 D9 -0.00080 -0.00310 -0.01231 -0.07967 -0.09221 -0.09300 D10 2.55265 -0.00275 0.01576 -0.06090 -0.04502 2.50762 D11 -0.88928 -0.00031 0.00785 0.07247 0.08178 -0.80750 D12 0.36844 -0.00264 -0.00048 -0.04879 -0.04974 0.31870 D13 -3.07349 -0.00020 -0.00839 0.08458 0.07706 -2.99643 D14 -1.76477 0.00139 0.01612 -0.00113 0.01333 -1.75144 D15 1.07649 0.00383 0.00820 0.13224 0.14012 1.21662 D16 -0.97917 -0.00227 0.01729 -0.03312 -0.01390 -0.99307 D17 0.08199 -0.00141 -0.00291 -0.00876 -0.01156 0.07044 D18 1.27629 -0.00100 0.01963 -0.00840 0.01227 1.28856 D19 2.33746 -0.00014 -0.00056 0.01597 0.01461 2.35207 D20 -3.00876 -0.00061 0.02540 0.01846 0.04088 -2.96788 D21 -1.94760 0.00025 0.00521 0.04283 0.04322 -1.90437 D22 -0.44763 -0.00102 -0.00323 -0.15290 -0.15550 -0.60313 D23 2.57971 0.00223 0.00386 0.04506 0.04820 2.62791 D24 1.57586 -0.00235 -0.00215 -0.16587 -0.16733 1.40854 D25 -1.67999 0.00090 0.00493 0.03209 0.03637 -1.64361 D26 -2.50002 -0.00448 -0.01447 -0.21262 -0.22640 -2.72641 D27 0.52732 -0.00122 -0.00738 -0.01466 -0.02270 0.50462 D28 0.07929 -0.00149 -0.00391 -0.00538 -0.00953 0.06976 D29 2.31487 0.00331 -0.01389 0.09838 0.08398 2.39884 D30 -2.15823 -0.00227 -0.00767 -0.01647 -0.02414 -2.18237 D31 0.07735 0.00253 -0.01765 0.08728 0.06937 0.14671 D32 1.95539 -0.00027 0.00009 0.02216 0.02199 1.97738 D33 -2.09221 0.00453 -0.00989 0.12591 0.11549 -1.97672 D34 -1.40915 0.00045 0.00093 0.04249 0.04511 -1.36403 D35 1.83614 -0.00225 -0.00475 -0.13540 -0.14185 1.69429 D36 -3.11145 0.00008 0.00073 0.00051 0.00124 -3.11020 D37 -1.07211 -0.00016 -0.00123 -0.00037 -0.00162 -1.07373 D38 1.09839 0.00029 -0.00049 0.00356 0.00308 1.10146 D39 -0.77828 0.00744 -0.05810 0.13573 0.07578 -0.70250 D40 2.65334 0.00266 -0.05783 0.00294 -0.05304 2.60030 D41 2.69920 0.00011 0.00275 0.02412 0.02693 2.72613 D42 -1.54284 0.00074 -0.00522 0.03310 0.02796 -1.51488 D43 0.62377 0.00112 0.00479 0.02885 0.03350 0.65727 D44 -0.08398 0.00101 0.00172 0.00980 0.01142 -0.07256 D45 -2.26738 0.00116 0.01603 -0.04431 -0.02983 -2.29721 D46 2.18076 -0.00291 0.00769 -0.02923 -0.02136 2.15940 D47 -0.00264 -0.00275 0.02200 -0.08334 -0.06261 -0.06525 Item Value Threshold Converged? Maximum Force 0.033609 0.000450 NO RMS Force 0.007114 0.000300 NO Maximum Displacement 0.505901 0.001800 NO RMS Displacement 0.128905 0.001200 NO Predicted change in Energy=-1.120361D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.511207 -1.573840 0.184550 2 6 0 0.947147 -0.473971 1.118900 3 6 0 1.137826 -0.550331 2.656877 4 8 0 1.117002 -1.847969 3.201947 5 6 0 2.544439 -2.499925 0.836246 6 8 0 2.617639 -3.844043 0.536996 7 6 0 -0.171012 -2.467816 3.374375 8 1 0 0.095539 -3.432049 3.835548 9 1 0 -0.780643 -1.877312 4.068800 10 1 0 -0.667564 -2.612601 2.412575 11 6 0 1.513352 -4.728987 0.341253 12 1 0 1.958951 -5.521880 -0.281235 13 1 0 1.231596 -5.109221 1.330069 14 1 0 0.668190 -4.278019 -0.180749 15 6 0 0.255660 -2.086250 -0.508289 16 1 0 -0.577997 -2.470125 0.077078 17 6 0 -0.434461 -0.563281 0.610460 18 1 0 -1.280654 -0.542317 1.271711 19 1 0 2.137200 -1.065715 -0.614098 20 1 0 1.412151 0.497595 0.780276 21 8 0 1.209569 0.391646 3.398040 22 8 0 3.452457 -2.083042 1.504160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549479 0.000000 3 C 2.701738 1.551632 0.000000 4 O 3.055361 2.501160 1.407622 0.000000 5 C 1.532942 2.595328 3.015655 2.838867 0.000000 6 O 2.549948 3.806119 4.187157 3.652149 1.378971 7 C 3.715378 3.211365 2.429941 1.439765 3.717097 8 H 4.334379 4.105562 3.283280 1.988504 3.982686 9 H 4.520185 3.695475 2.726707 2.086468 4.679020 10 H 3.284838 2.975672 2.751741 2.095816 3.579731 11 C 3.159036 4.362394 4.792108 4.079330 2.505370 12 H 4.000556 5.335308 5.832928 5.132159 3.274717 13 H 3.726837 4.648768 4.748968 3.762025 2.962405 14 H 2.855994 4.029601 4.708326 4.189177 2.777806 15 C 1.522821 2.392768 3.627056 3.816351 2.686524 16 H 2.275884 2.719575 3.644862 3.609003 3.213539 17 C 2.233439 1.474899 2.580712 3.282264 3.560255 18 H 3.168666 2.234081 2.787077 3.343544 4.318935 19 H 1.134855 2.183957 3.458850 4.026776 2.079976 20 H 2.157671 1.129086 2.166802 3.384268 3.204736 21 O 3.778974 2.452068 1.200746 2.250088 4.087280 22 O 2.401897 3.002351 3.005906 2.896910 1.201830 6 7 8 9 10 6 O 0.000000 7 C 4.209667 0.000000 8 H 4.172670 1.101578 0.000000 9 H 5.281097 1.096618 1.799807 0.000000 10 H 3.978291 1.092056 1.810711 1.815632 0.000000 11 C 1.428598 4.141232 3.987774 5.223894 3.677752 12 H 1.979522 5.218001 4.978715 6.301671 4.755954 13 H 2.037340 3.622640 3.221950 4.689882 3.318394 14 H 2.122226 4.076763 4.144181 5.091284 3.359045 15 C 3.124324 3.924630 4.550355 4.697587 3.108188 16 H 3.508742 3.322320 3.937645 4.040586 2.341552 17 C 4.481530 3.366880 4.348784 3.715728 2.738917 18 H 5.161190 3.059420 4.100941 3.139416 2.442033 19 H 3.045480 4.816809 5.437579 5.576919 4.406847 20 H 4.512450 4.246106 5.148811 4.611173 4.082026 21 O 5.301821 3.175389 4.006635 3.091769 3.676993 22 O 2.175650 4.095764 4.303962 4.953669 4.252084 11 12 13 14 15 11 C 0.000000 12 H 1.102147 0.000000 13 H 1.096231 1.815387 0.000000 14 H 1.090942 1.795370 1.814082 0.000000 15 C 3.047551 3.841394 3.670200 2.254178 0.000000 16 H 3.089658 3.984684 3.436488 2.210869 1.088577 17 C 4.606468 5.577745 4.894809 3.954886 2.011790 18 H 5.118635 6.140254 5.212621 4.456803 2.812896 19 H 3.836853 4.472133 4.577100 3.558747 2.143100 20 H 5.245964 6.136764 5.636600 4.927832 3.110325 21 O 5.971358 7.004886 5.876779 5.908180 4.723274 22 O 3.480446 4.152566 3.757697 3.925428 3.777495 16 17 18 19 20 16 H 0.000000 17 C 1.985233 0.000000 18 H 2.374303 1.074120 0.000000 19 H 3.134069 2.892303 3.938520 0.000000 20 H 3.641777 2.136416 2.928161 2.216734 0.000000 21 O 4.734334 3.374215 3.405110 4.368255 2.627728 22 O 4.293129 4.268079 4.982991 2.692930 3.368462 21 22 21 O 0.000000 22 O 3.839454 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 0.535817 -1.073565 -0.663075 2 6 0 -1.009917 -1.036883 -0.561848 3 6 0 -1.770079 0.299079 -0.349901 4 8 0 -1.108691 1.246561 0.453991 5 6 0 1.194592 0.289827 -0.902002 6 8 0 2.403907 0.630530 -0.333633 7 6 0 -1.153344 1.045189 1.878904 8 1 0 -0.603323 1.922635 2.254456 9 1 0 -2.192045 1.077278 2.229107 10 1 0 -0.653897 0.115173 2.158563 11 6 0 2.828893 0.328945 0.996526 12 1 0 3.926537 0.360769 0.902220 13 1 0 2.460170 1.137084 1.638926 14 1 0 2.515128 -0.653398 1.352487 15 6 0 0.915076 -1.988766 0.493452 16 1 0 0.602298 -1.750958 1.508645 17 6 0 -1.096000 -2.035003 0.520590 18 1 0 -1.761812 -1.906746 1.353644 19 1 0 0.809947 -1.625512 -1.616020 20 1 0 -1.400358 -1.485793 -1.521469 21 8 0 -2.881804 0.537396 -0.735989 22 8 0 0.789980 1.065080 -1.726422 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3176426 0.7532086 0.7062203 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 434.4425473586 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_Cyclobutene_min_PM6_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998949 -0.004671 0.037272 -0.026276 Ang= -5.25 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) = 0.547767784399E-01 A.U. after 20 cycles NFock= 19 Conv=0.99D-08 -V/T= 1.0014 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 0.001094354 -0.015410835 -0.001601559 2 6 0.000608689 0.005063516 0.010795814 3 6 -0.015133116 0.003726487 -0.008755506 4 8 0.002789047 0.001659215 -0.003657609 5 6 -0.013751766 0.001066315 -0.003490459 6 8 0.007128654 0.004015674 0.002398101 7 6 -0.000447522 0.001056521 0.000833028 8 1 0.000262800 0.000256746 -0.000324067 9 1 0.000294512 0.000141498 -0.000159190 10 1 0.000384044 -0.000454598 0.000183227 11 6 -0.003797525 0.001219796 -0.001709269 12 1 -0.000565758 -0.000525196 0.000466244 13 1 -0.000865993 -0.000435693 -0.000275278 14 1 -0.000049375 0.000704834 -0.001168942 15 6 -0.000618227 0.040248184 0.023919441 16 1 -0.000417171 -0.007278017 0.001879047 17 6 0.016727106 -0.039023257 -0.006874339 18 1 -0.001115984 0.008621276 -0.005423514 19 1 -0.002319619 -0.001224147 -0.001872311 20 1 -0.000323412 0.003105457 0.003155035 21 8 0.004540254 -0.007689267 -0.009118936 22 8 0.005576005 0.001155491 0.000801042 ------------------------------------------------------------------- Cartesian Forces: Max 0.040248184 RMS 0.009093554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.029395289 RMS 0.004871082 Search for a local minimum. Step number 14 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -1.23D-02 DEPred=-1.12D-02 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 6.01D-01 DXNew= 3.4329D+00 1.8042D+00 Trust test= 1.10D+00 RLast= 6.01D-01 DXMaxT set to 2.04D+00 ITU= 1 0 0 0 1 0 1 1 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00221 0.00235 0.00241 0.00576 0.00761 Eigenvalues --- 0.00981 0.01294 0.01295 0.01327 0.01333 Eigenvalues --- 0.01826 0.02385 0.03544 0.03557 0.04205 Eigenvalues --- 0.05106 0.05743 0.05911 0.06989 0.07750 Eigenvalues --- 0.09227 0.09473 0.10040 0.10123 0.10276 Eigenvalues --- 0.11050 0.11110 0.11250 0.12325 0.14983 Eigenvalues --- 0.15925 0.15983 0.15996 0.16001 0.16006 Eigenvalues --- 0.16344 0.18721 0.20118 0.20921 0.22215 Eigenvalues --- 0.24675 0.25118 0.27781 0.32205 0.36802 Eigenvalues --- 0.37014 0.37173 0.37224 0.37228 0.37230 Eigenvalues --- 0.37231 0.37264 0.38057 0.39255 0.40563 Eigenvalues --- 0.40998 0.41257 0.48899 0.59719 0.77669 RFO step: Lambda=-2.91067325D-02 EMin= 2.21158186D-03 Quartic linear search produced a step of 0.61612. Iteration 1 RMS(Cart)= 0.11242842 RMS(Int)= 0.03769305 Iteration 2 RMS(Cart)= 0.02863490 RMS(Int)= 0.01455493 Iteration 3 RMS(Cart)= 0.01672073 RMS(Int)= 0.00416601 Iteration 4 RMS(Cart)= 0.00012911 RMS(Int)= 0.00416480 Iteration 5 RMS(Cart)= 0.00000059 RMS(Int)= 0.00416480 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92809 -0.00228 -0.01614 -0.03805 -0.05602 2.87207 R2 2.89684 -0.00988 -0.04276 -0.00513 -0.04789 2.84895 R3 2.87772 -0.01477 0.00379 -0.03732 -0.03373 2.84399 R4 2.14457 -0.00051 -0.00570 0.01964 0.01394 2.15850 R5 2.93216 -0.02165 0.06110 -0.05402 0.00708 2.93924 R6 2.78715 -0.00659 -0.01073 -0.01069 -0.02110 2.76606 R7 2.13366 0.00159 -0.01625 -0.02061 -0.03686 2.09681 R8 2.66002 -0.00371 -0.00219 -0.00493 -0.00711 2.65291 R9 2.26908 -0.01139 -0.01492 -0.03715 -0.05207 2.21702 R10 2.72076 -0.00081 0.00175 0.00225 0.00400 2.72476 R11 2.60588 -0.00469 -0.00931 -0.00615 -0.01546 2.59042 R12 2.27113 0.00506 -0.02645 -0.00550 -0.03195 2.23918 R13 2.69966 0.00385 -0.00659 0.00145 -0.00514 2.69452 R14 2.08168 -0.00030 0.00163 0.00187 0.00350 2.08518 R15 2.07231 -0.00019 0.00128 0.00175 0.00304 2.07534 R16 2.06369 -0.00028 0.00141 0.00183 0.00324 2.06693 R17 2.08276 -0.00011 0.00161 0.00216 0.00378 2.08653 R18 2.07158 0.00013 0.00146 0.00259 0.00406 2.07563 R19 2.06158 0.00089 0.00126 0.00437 0.00563 2.06721 R20 2.05711 0.00390 0.00725 0.02363 0.03088 2.08800 R21 3.80173 -0.02940 -0.12147 -0.48870 -0.60862 3.19311 R22 2.02979 -0.00229 -0.00084 -0.00749 -0.00833 2.02146 A1 2.00186 0.00484 0.01016 0.03646 0.05118 2.05304 A2 1.78550 -0.00498 -0.02844 -0.09903 -0.12990 1.65561 A3 1.88320 -0.00003 0.00908 0.01723 0.00533 1.88853 A4 2.14821 -0.00002 0.03618 0.07873 0.11247 2.26069 A5 1.76999 0.00042 0.03750 0.04531 0.08503 1.85502 A6 1.86008 -0.00024 -0.06881 -0.08664 -0.15592 1.70416 A7 2.11535 0.00111 0.01677 0.02703 0.03868 2.15402 A8 1.66107 -0.00324 -0.00852 -0.05511 -0.06193 1.59913 A9 1.85462 0.00192 0.02529 0.04836 0.07339 1.92801 A10 2.04186 0.00044 -0.01042 -0.00431 -0.01043 2.03143 A11 1.86398 -0.00159 -0.00216 -0.00915 -0.01544 1.84854 A12 1.91188 0.00175 -0.02006 -0.00541 -0.02732 1.88456 A13 2.01238 0.00025 -0.00064 0.00520 0.00062 2.01300 A14 2.19021 -0.00209 -0.01147 -0.02621 -0.04144 2.14876 A15 2.07723 0.00220 0.01333 0.02663 0.03583 2.11306 A16 2.04484 -0.00040 0.00066 0.00119 0.00185 2.04669 A17 2.13220 -0.00706 -0.02234 -0.02537 -0.05001 2.08219 A18 2.13643 0.00483 0.03923 0.04879 0.08590 2.22233 A19 2.00270 0.00208 -0.00196 -0.02282 -0.02719 1.97552 A20 2.20495 -0.01176 -0.00717 -0.01173 -0.01890 2.18605 A21 1.78290 -0.00059 -0.00242 -0.00509 -0.00751 1.77538 A22 1.91914 -0.00023 0.00003 -0.00125 -0.00123 1.91790 A23 1.93732 0.00010 0.00217 0.00462 0.00679 1.94411 A24 1.91851 0.00041 -0.00046 0.00103 0.00056 1.91907 A25 1.94195 -0.00019 -0.00067 -0.00326 -0.00393 1.93802 A26 1.95663 0.00042 0.00105 0.00320 0.00423 1.96086 A27 1.78289 0.00104 -0.00467 -0.00229 -0.00697 1.77592 A28 1.86496 0.00175 0.00175 0.00931 0.01101 1.87597 A29 1.99143 -0.00153 -0.00118 0.00726 0.00604 1.99746 A30 1.94318 -0.00075 0.00182 -0.00416 -0.00233 1.94085 A31 1.91809 -0.00038 -0.00043 -0.00857 -0.00902 1.90907 A32 1.95613 -0.00004 0.00225 -0.00133 0.00084 1.95697 A33 2.10066 0.00285 -0.01614 0.00583 -0.00813 2.09253 A34 1.34395 0.00646 0.02091 0.09527 0.12015 1.46410 A35 1.27157 0.00015 -0.01960 -0.01434 -0.03583 1.23574 A36 1.48690 0.00193 0.01732 0.06530 0.07675 1.56365 A37 2.12300 0.00098 -0.00439 0.01352 -0.00854 2.11447 A38 2.24896 0.00180 0.03744 0.06599 0.10030 2.34926 D1 -0.26297 0.00092 -0.03076 -0.02209 -0.05350 -0.31647 D2 -2.46181 0.00238 -0.01984 0.01344 -0.00958 -2.47139 D3 1.86480 0.00125 -0.00132 0.02812 0.02912 1.89392 D4 2.10478 0.00030 0.00118 0.02551 0.02131 2.12610 D5 -0.09406 0.00176 0.01210 0.06104 0.06524 -0.02882 D6 -2.05063 0.00062 0.03062 0.07572 0.10394 -1.94669 D7 -2.22078 -0.00216 -0.08626 -0.10794 -0.19627 -2.41704 D8 1.86357 -0.00070 -0.07534 -0.07241 -0.15234 1.71123 D9 -0.09300 -0.00183 -0.05681 -0.05773 -0.11364 -0.20665 D10 2.50762 -0.00091 -0.02774 -0.01436 -0.04003 2.46760 D11 -0.80750 -0.00177 0.05038 -0.01214 0.04214 -0.76536 D12 0.31870 0.00151 -0.03064 0.01963 -0.01134 0.30736 D13 -2.99643 0.00065 0.04748 0.02186 0.07083 -2.92560 D14 -1.75144 0.00148 0.00821 0.05011 0.05384 -1.69761 D15 1.21662 0.00062 0.08633 0.05233 0.13601 1.35262 D16 -0.99307 -0.00469 -0.00856 -0.09203 -0.09366 -1.08673 D17 0.07044 -0.00102 -0.00712 -0.03805 -0.04534 0.02510 D18 1.28856 -0.00283 0.00756 -0.07555 -0.06545 1.22311 D19 2.35207 0.00083 0.00900 -0.02157 -0.01713 2.33494 D20 -2.96788 -0.00249 0.02519 -0.03821 -0.02357 -2.99145 D21 -1.90437 0.00118 0.02663 0.01576 0.02475 -1.87962 D22 -0.60313 0.00364 -0.09581 0.05130 -0.04431 -0.64743 D23 2.62791 -0.00115 0.02970 -0.02464 0.00370 2.63162 D24 1.40854 0.00029 -0.10309 -0.00931 -0.11121 1.29733 D25 -1.64361 -0.00450 0.02241 -0.08524 -0.06320 -1.70681 D26 -2.72641 0.00162 -0.13949 -0.02678 -0.16532 -2.89173 D27 0.50462 -0.00317 -0.01398 -0.10271 -0.11730 0.38732 D28 0.06976 -0.00105 -0.00587 -0.03601 -0.04418 0.02558 D29 2.39884 0.00317 0.05174 0.10395 0.15232 2.55116 D30 -2.18237 -0.00030 -0.01487 -0.02709 -0.04326 -2.22563 D31 0.14671 0.00393 0.04274 0.11287 0.15324 0.29996 D32 1.97738 0.00009 0.01355 -0.00726 0.00550 1.98288 D33 -1.97672 0.00431 0.07116 0.13270 0.20201 -1.77472 D34 -1.36403 -0.00304 0.02779 -0.08272 -0.05302 -1.41705 D35 1.69429 0.00119 -0.08739 -0.01485 -0.10415 1.59014 D36 -3.11020 0.00009 0.00076 0.00569 0.00644 -3.10376 D37 -1.07373 0.00015 -0.00100 0.00373 0.00273 -1.07100 D38 1.10146 0.00059 0.00190 0.01021 0.01212 1.11359 D39 -0.70250 0.00476 0.04669 0.07033 0.11404 -0.58846 D40 2.60030 0.00521 -0.03268 0.06153 0.03183 2.63213 D41 2.72613 0.00067 0.01659 0.03331 0.04992 2.77606 D42 -1.51488 0.00100 0.01723 0.03133 0.04849 -1.46638 D43 0.65727 0.00122 0.02064 0.04149 0.06217 0.71945 D44 -0.07256 0.00087 0.00704 0.03870 0.04659 -0.02597 D45 -2.29721 -0.00325 -0.01838 -0.07580 -0.10264 -2.39985 D46 2.15940 0.00045 -0.01316 -0.00116 -0.01045 2.14895 D47 -0.06525 -0.00367 -0.03858 -0.11566 -0.15967 -0.22493 Item Value Threshold Converged? Maximum Force 0.029395 0.000450 NO RMS Force 0.004871 0.000300 NO Maximum Displacement 0.424944 0.001800 NO RMS Displacement 0.124287 0.001200 NO Predicted change in Energy=-2.287478D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.582545 -1.633812 0.219326 2 6 0 0.992304 -0.561209 1.119897 3 6 0 1.126230 -0.574791 2.669440 4 8 0 1.056971 -1.843076 3.267328 5 6 0 2.662990 -2.513491 0.795230 6 8 0 2.684615 -3.846208 0.475130 7 6 0 -0.254949 -2.401658 3.481508 8 1 0 -0.013955 -3.352772 3.986350 9 1 0 -0.830897 -1.754504 4.156470 10 1 0 -0.772123 -2.579861 2.534349 11 6 0 1.533962 -4.655207 0.241361 12 1 0 1.960512 -5.489523 -0.342684 13 1 0 1.168931 -4.999972 1.218254 14 1 0 0.748573 -4.167145 -0.343125 15 6 0 0.266686 -2.015928 -0.403131 16 1 0 -0.542038 -2.427145 0.227513 17 6 0 -0.349472 -0.788152 0.580776 18 1 0 -1.218101 -0.683559 1.196266 19 1 0 2.039372 -1.121508 -0.693661 20 1 0 1.326362 0.445605 0.794470 21 8 0 1.140704 0.401331 3.320102 22 8 0 3.588372 -2.176870 1.454322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519833 0.000000 3 C 2.707916 1.555379 0.000000 4 O 3.100054 2.501764 1.403857 0.000000 5 C 1.507601 2.589982 3.103684 3.023247 0.000000 6 O 2.484893 3.751115 4.236240 3.802385 1.370791 7 C 3.822016 3.243470 2.429929 1.441881 3.967741 8 H 4.437804 4.125764 3.278941 1.985713 4.248961 9 H 4.619564 3.737485 2.726414 2.088652 4.907265 10 H 3.434938 3.031308 2.764471 2.103733 3.850836 11 C 3.021866 4.222090 4.765670 4.158374 2.483631 12 H 3.914744 5.231143 5.824389 5.210101 3.262682 13 H 3.535529 4.443364 4.657252 3.765266 2.931510 14 H 2.725736 3.899053 4.703529 4.304855 2.774062 15 C 1.504975 2.227632 3.500912 3.758550 2.725053 16 H 2.267884 2.575320 3.489605 3.484027 3.256066 17 C 2.139737 1.463734 2.566269 3.210687 3.478176 18 H 3.114644 2.215105 2.770913 3.287815 4.309564 19 H 1.142231 2.167782 3.527488 4.144298 2.131504 20 H 2.172647 1.109582 2.144009 3.380186 3.246971 21 O 3.735216 2.406118 1.173194 2.246589 4.145904 22 O 2.417327 3.075999 3.178885 3.131517 1.184925 6 7 8 9 10 6 O 0.000000 7 C 4.445905 0.000000 8 H 4.455830 1.103432 0.000000 9 H 5.503301 1.098225 1.802997 0.000000 10 H 4.218182 1.093771 1.811220 1.820974 0.000000 11 C 1.425879 4.333272 4.256445 5.416154 3.857834 12 H 1.973228 5.391440 5.215818 6.479562 4.920442 13 H 2.044677 3.728403 3.431448 4.813054 3.369975 14 H 2.126218 4.330337 4.470906 5.344336 3.621028 15 C 3.157159 3.938440 4.597114 4.697126 3.166376 16 H 3.533603 3.266734 3.906982 3.996572 2.323307 17 C 4.309124 3.320630 4.276422 3.735130 2.684269 18 H 5.074798 3.016928 4.044655 3.171696 2.363328 19 H 3.034206 4.933024 5.576485 5.671234 4.522316 20 H 4.512925 4.222277 5.139282 4.560405 4.072378 21 O 5.340329 3.135386 3.983769 3.038807 3.628198 22 O 2.135950 4.350992 4.557485 5.197109 4.510296 11 12 13 14 15 11 C 0.000000 12 H 1.104145 0.000000 13 H 1.098377 1.817358 0.000000 14 H 1.093921 1.793733 1.818847 0.000000 15 C 2.997858 3.865044 3.513895 2.205347 0.000000 16 H 3.045362 3.995753 3.244753 2.240292 1.104919 17 C 4.314700 5.318993 4.522317 3.671088 1.689720 18 H 4.925411 5.963995 4.932526 4.286362 2.556925 19 H 3.690086 4.382803 4.410847 3.326401 2.006691 20 H 5.134911 6.076266 5.464310 4.785962 2.935354 21 O 5.933117 6.985002 5.795915 5.868899 4.524324 22 O 3.440062 4.105219 3.725497 3.905953 3.809151 16 17 18 19 20 16 H 0.000000 17 C 1.687653 0.000000 18 H 2.106094 1.069712 0.000000 19 H 3.035939 2.727982 3.791404 0.000000 20 H 3.473478 2.091947 2.812604 2.275688 0.000000 21 O 4.516193 3.337574 3.354344 4.385992 2.532833 22 O 4.316015 4.265939 5.039717 2.850793 3.525545 21 22 21 O 0.000000 22 O 4.014889 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 0.632620 -0.866664 -0.789699 2 6 0 -0.886922 -0.893743 -0.777477 3 6 0 -1.762494 0.334348 -0.397517 4 8 0 -1.254500 1.137749 0.635586 5 6 0 1.307600 0.480831 -0.828695 6 8 0 2.448766 0.680971 -0.096060 7 6 0 -1.477934 0.693107 1.988876 8 1 0 -1.022052 1.511531 2.571900 9 1 0 -2.555955 0.643185 2.192535 10 1 0 -0.973177 -0.257206 2.184990 11 6 0 2.732251 0.081104 1.166051 12 1 0 3.831828 0.168785 1.214830 13 1 0 2.250134 0.694865 1.938898 14 1 0 2.448449 -0.972745 1.240362 15 6 0 0.788081 -1.987477 0.202550 16 1 0 0.396659 -1.872159 1.229360 17 6 0 -0.900832 -2.017764 0.160020 18 1 0 -1.669204 -2.113224 0.898109 19 1 0 0.992167 -1.431893 -1.714866 20 1 0 -1.276368 -1.255355 -1.751510 21 8 0 -2.838178 0.513102 -0.830341 22 8 0 1.016825 1.410897 -1.502842 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3335557 0.7378762 0.7046100 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 435.1979005641 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_Cyclobutene_min_PM6_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995582 -0.086084 0.036143 -0.009963 Ang= -10.78 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) = 0.139386331844E-01 A.U. after 18 cycles NFock= 17 Conv=0.81D-08 -V/T= 1.0004 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 0.019705934 -0.001542730 -0.028567062 2 6 0.016620488 0.022792688 0.026235303 3 6 -0.021215779 -0.031113573 -0.038438272 4 8 0.003915630 -0.003147801 -0.002887819 5 6 -0.035216885 -0.012183357 -0.013447932 6 8 0.005443411 -0.009954593 -0.002304641 7 6 0.000334709 0.001017256 0.002390484 8 1 -0.000147398 0.000797051 -0.000636019 9 1 0.000565348 -0.000317727 -0.001046236 10 1 0.001487280 0.000366948 0.001316729 11 6 -0.004985160 -0.005339850 -0.003093582 12 1 -0.001367392 -0.000343061 0.001249077 13 1 0.000026912 0.000438956 -0.001530452 14 1 0.001653485 -0.000340272 -0.000441778 15 6 -0.048069471 0.082383538 0.085056753 16 1 -0.011166861 -0.039187848 -0.015177709 17 6 0.023156331 -0.077194421 -0.033173175 18 1 -0.008048167 0.011177885 -0.018937505 19 1 0.012664200 0.000200891 0.002734631 20 1 0.008222423 0.010817722 0.000874470 21 8 0.008272309 0.030460625 0.023132788 22 8 0.028148652 0.020211675 0.016691949 ------------------------------------------------------------------- Cartesian Forces: Max 0.085056753 RMS 0.023722032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.066640765 RMS 0.011400021 Search for a local minimum. Step number 15 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 DE= -4.08D-02 DEPred=-2.29D-02 R= 1.79D+00 TightC=F SS= 1.41D+00 RLast= 9.34D-01 DXNew= 3.4329D+00 2.8016D+00 Trust test= 1.79D+00 RLast= 9.34D-01 DXMaxT set to 2.80D+00 ITU= 1 1 0 0 0 1 0 1 1 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.56273 0.00191 0.00235 0.00236 0.00369 Eigenvalues --- 0.00546 0.00944 0.01280 0.01295 0.01297 Eigenvalues --- 0.01335 0.01496 0.02469 0.03194 0.03628 Eigenvalues --- 0.04029 0.05111 0.06020 0.06576 0.07274 Eigenvalues --- 0.08073 0.08651 0.09882 0.10064 0.10115 Eigenvalues --- 0.10641 0.11080 0.11082 0.11451 0.14726 Eigenvalues --- 0.15553 0.15948 0.15970 0.15996 0.16001 Eigenvalues --- 0.16058 0.16592 0.18431 0.20441 0.22034 Eigenvalues --- 0.24254 0.25092 0.25588 0.29530 0.36157 Eigenvalues --- 0.36912 0.37029 0.37219 0.37224 0.37229 Eigenvalues --- 0.37230 0.37234 0.37695 0.38167 0.40152 Eigenvalues --- 0.40809 0.41072 0.45018 0.53068 0.65188 RFO step: Lambda=-5.81935879D-01 EMin=-5.62731967D-01 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.17462135 RMS(Int)= 0.03127322 Iteration 2 RMS(Cart)= 0.03566324 RMS(Int)= 0.00570645 Iteration 3 RMS(Cart)= 0.00422016 RMS(Int)= 0.00463096 Iteration 4 RMS(Cart)= 0.00002170 RMS(Int)= 0.00463094 Iteration 5 RMS(Cart)= 0.00000020 RMS(Int)= 0.00463094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87207 0.00549 0.00000 0.05504 0.05903 2.93110 R2 2.84895 -0.00123 0.00000 -0.02872 -0.02872 2.82023 R3 2.84399 0.01003 0.00000 0.21816 0.21862 3.06261 R4 2.15850 0.00297 0.00000 0.01485 0.01485 2.17336 R5 2.93924 -0.01668 0.00000 0.09476 0.09476 3.03400 R6 2.76606 0.02489 0.00000 0.23332 0.23158 2.99764 R7 2.09681 0.01203 0.00000 0.09733 0.09733 2.19413 R8 2.65291 0.00049 0.00000 0.02807 0.02807 2.68098 R9 2.21702 0.03828 0.00000 0.35155 0.35155 2.56857 R10 2.72476 -0.00246 0.00000 -0.01207 -0.01207 2.71269 R11 2.59042 0.01655 0.00000 0.12304 0.12304 2.71346 R12 2.23918 0.03701 0.00000 0.16890 0.16890 2.40809 R13 2.69452 0.00756 0.00000 0.01628 0.01628 2.71080 R14 2.08518 -0.00101 0.00000 -0.00652 -0.00652 2.07866 R15 2.07534 -0.00113 0.00000 -0.00892 -0.00892 2.06643 R16 2.06693 -0.00190 0.00000 -0.01405 -0.01405 2.05287 R17 2.08653 -0.00093 0.00000 -0.00825 -0.00825 2.07828 R18 2.07563 -0.00151 0.00000 -0.01411 -0.01411 2.06152 R19 2.06721 -0.00110 0.00000 -0.01795 -0.01795 2.04926 R20 2.08800 0.01410 0.00000 0.08467 0.08467 2.17266 R21 3.19311 -0.06664 0.00000 -0.46548 -0.46838 2.72473 R22 2.02146 -0.00327 0.00000 -0.01161 -0.01161 2.00986 A1 2.05304 0.01317 0.00000 0.09760 0.09186 2.14490 A2 1.65561 -0.01218 0.00000 -0.08293 -0.07597 1.57964 A3 1.88853 -0.00309 0.00000 -0.01610 -0.01222 1.87631 A4 2.26069 -0.00193 0.00000 -0.03264 -0.03060 2.23009 A5 1.85502 -0.00666 0.00000 -0.08155 -0.07902 1.77600 A6 1.70416 0.01008 0.00000 0.12353 0.11967 1.82383 A7 2.15402 0.00552 0.00000 0.04689 0.05242 2.20645 A8 1.59913 -0.01417 0.00000 -0.11385 -0.11001 1.48913 A9 1.92801 0.00016 0.00000 -0.02415 -0.02879 1.89922 A10 2.03143 0.00669 0.00000 0.05823 0.05261 2.08404 A11 1.84854 -0.00367 0.00000 -0.01244 -0.01264 1.83590 A12 1.88456 0.00573 0.00000 0.04291 0.04213 1.92669 A13 2.01300 -0.00074 0.00000 -0.00038 -0.00055 2.01245 A14 2.14876 0.00414 0.00000 0.06594 0.06585 2.21461 A15 2.11306 -0.00242 0.00000 -0.06181 -0.06202 2.05104 A16 2.04669 -0.00019 0.00000 0.00235 0.00235 2.04904 A17 2.08219 0.00718 0.00000 0.11923 0.11919 2.20138 A18 2.22233 -0.01425 0.00000 -0.18250 -0.18251 2.03982 A19 1.97552 0.00684 0.00000 0.06153 0.06144 2.03696 A20 2.18605 0.00337 0.00000 0.07603 0.07603 2.26208 A21 1.77538 0.00016 0.00000 0.00893 0.00892 1.78431 A22 1.91790 0.00000 0.00000 0.00323 0.00321 1.92111 A23 1.94411 -0.00113 0.00000 -0.01315 -0.01315 1.93096 A24 1.91907 0.00054 0.00000 0.00079 0.00076 1.91984 A25 1.93802 0.00013 0.00000 0.00315 0.00317 1.94119 A26 1.96086 0.00030 0.00000 -0.00189 -0.00191 1.95895 A27 1.77592 0.00204 0.00000 0.01113 0.01115 1.78707 A28 1.87597 0.00075 0.00000 -0.00455 -0.00458 1.87140 A29 1.99746 -0.00144 0.00000 -0.01769 -0.01771 1.97975 A30 1.94085 -0.00103 0.00000 -0.00133 -0.00132 1.93952 A31 1.90907 -0.00052 0.00000 0.00476 0.00479 1.91387 A32 1.95697 0.00029 0.00000 0.00764 0.00759 1.96456 A33 2.09253 0.02830 0.00000 0.27820 0.26229 2.35482 A34 1.46410 0.01573 0.00000 0.07993 0.06713 1.53123 A35 1.23574 0.01932 0.00000 0.23799 0.21493 1.45067 A36 1.56365 0.01043 0.00000 0.11401 0.11261 1.67626 A37 2.11447 0.00497 0.00000 0.03799 0.04643 2.16090 A38 2.34926 -0.00768 0.00000 -0.09966 -0.10981 2.23945 D1 -0.31647 0.00033 0.00000 -0.00323 -0.00240 -0.31887 D2 -2.47139 0.00060 0.00000 -0.00803 -0.00284 -2.47423 D3 1.89392 0.00015 0.00000 -0.00404 -0.00422 1.88971 D4 2.12610 -0.00349 0.00000 -0.04973 -0.04812 2.07798 D5 -0.02882 -0.00322 0.00000 -0.05454 -0.04856 -0.07739 D6 -1.94669 -0.00366 0.00000 -0.05054 -0.04994 -1.99663 D7 -2.41704 0.00255 0.00000 0.05032 0.05114 -2.36590 D8 1.71123 0.00282 0.00000 0.04552 0.05070 1.76192 D9 -0.20665 0.00237 0.00000 0.04951 0.04932 -0.15733 D10 2.46760 0.00031 0.00000 0.00250 0.00426 2.47186 D11 -0.76536 -0.00258 0.00000 -0.01827 -0.01604 -0.78140 D12 0.30736 0.00627 0.00000 0.05550 0.05322 0.36058 D13 -2.92560 0.00338 0.00000 0.03472 0.03292 -2.89268 D14 -1.69761 -0.00029 0.00000 -0.01855 -0.01875 -1.71636 D15 1.35262 -0.00318 0.00000 -0.03933 -0.03905 1.31357 D16 -1.08673 -0.01959 0.00000 -0.18091 -0.18874 -1.27547 D17 0.02510 0.00352 0.00000 0.05313 0.05984 0.08494 D18 1.22311 -0.01526 0.00000 -0.15601 -0.16082 1.06229 D19 2.33494 0.00785 0.00000 0.07804 0.08776 2.42270 D20 -2.99145 -0.01573 0.00000 -0.16716 -0.17313 3.11860 D21 -1.87962 0.00738 0.00000 0.06689 0.07545 -1.80418 D22 -0.64743 0.00739 0.00000 0.03707 0.03515 -0.61229 D23 2.63162 -0.00048 0.00000 0.01177 0.00929 2.64091 D24 1.29733 -0.00254 0.00000 -0.03669 -0.03467 1.26265 D25 -1.70681 -0.01041 0.00000 -0.06199 -0.06053 -1.76734 D26 -2.89173 0.00617 0.00000 0.04468 0.04541 -2.84632 D27 0.38732 -0.00170 0.00000 0.01937 0.01956 0.40688 D28 0.02558 0.00350 0.00000 0.05425 0.06191 0.08749 D29 2.55116 0.00744 0.00000 0.06083 0.07058 2.62174 D30 -2.22563 0.00333 0.00000 0.04780 0.05087 -2.17476 D31 0.29996 0.00727 0.00000 0.05438 0.05954 0.35949 D32 1.98288 -0.00052 0.00000 -0.00566 -0.00431 1.97857 D33 -1.77472 0.00342 0.00000 0.00092 0.00436 -1.77036 D34 -1.41705 -0.00649 0.00000 -0.03594 -0.03505 -1.45210 D35 1.59014 0.00177 0.00000 -0.00036 -0.00126 1.58889 D36 -3.10376 -0.00003 0.00000 -0.00138 -0.00141 -3.10518 D37 -1.07100 0.00067 0.00000 0.00538 0.00538 -1.06561 D38 1.11359 0.00024 0.00000 -0.00413 -0.00410 1.10948 D39 -0.58846 0.00254 0.00000 0.00005 -0.00067 -0.58913 D40 2.63213 0.00613 0.00000 0.03111 0.03183 2.66396 D41 2.77606 0.00152 0.00000 0.00798 0.00796 2.78401 D42 -1.46638 0.00161 0.00000 0.00982 0.00977 -1.45661 D43 0.71945 0.00155 0.00000 0.00375 0.00383 0.72327 D44 -0.02597 -0.00348 0.00000 -0.05344 -0.05754 -0.08351 D45 -2.39985 -0.01906 0.00000 -0.17945 -0.17636 -2.57621 D46 2.14895 0.01329 0.00000 0.13075 0.13724 2.28619 D47 -0.22493 -0.00229 0.00000 0.00475 0.01842 -0.20651 Item Value Threshold Converged? Maximum Force 0.066641 0.000450 NO RMS Force 0.011400 0.000300 NO Maximum Displacement 0.575569 0.001800 NO RMS Displacement 0.191876 0.001200 NO Predicted change in Energy=-3.883902D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.602330 -1.600412 0.252336 2 6 0 1.028805 -0.504440 1.188139 3 6 0 1.105694 -0.484395 2.791694 4 8 0 1.014515 -1.753572 3.419084 5 6 0 2.638342 -2.580602 0.691856 6 8 0 2.700043 -3.968016 0.327042 7 6 0 -0.298962 -2.291005 3.634909 8 1 0 -0.081807 -3.234873 4.156365 9 1 0 -0.873587 -1.627231 4.286804 10 1 0 -0.799305 -2.471184 2.687643 11 6 0 1.635195 -4.896303 0.077736 12 1 0 2.135922 -5.676474 -0.513976 13 1 0 1.311152 -5.283456 1.044787 14 1 0 0.818322 -4.471724 -0.495346 15 6 0 0.116912 -1.913395 -0.315227 16 1 0 -0.818716 -2.434718 0.102730 17 6 0 -0.357275 -0.807031 0.478551 18 1 0 -1.302319 -0.693205 0.953017 19 1 0 2.136378 -1.068697 -0.616444 20 1 0 1.438986 0.528124 0.850971 21 8 0 1.125631 0.612674 3.593904 22 8 0 3.621339 -2.119521 1.358917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551069 0.000000 3 C 2.817886 1.605523 0.000000 4 O 3.224481 2.556884 1.418711 0.000000 5 C 1.492404 2.673454 3.339523 3.280026 0.000000 6 O 2.610766 3.940925 4.555444 4.159987 1.435902 7 C 3.941273 3.307789 2.438834 1.435492 4.168115 8 H 4.555131 4.183192 3.292053 1.984882 4.453101 9 H 4.733689 3.805454 2.731113 2.081785 5.115292 10 H 3.529421 3.075480 2.754483 2.083246 3.976500 11 C 3.300675 4.570467 5.206810 4.628889 2.597290 12 H 4.181655 5.556334 6.240714 5.667070 3.360191 13 H 3.778568 4.789496 5.111251 4.264430 3.031735 14 H 3.068896 4.314831 5.175520 4.769654 2.880670 15 C 1.620665 2.253179 3.559873 3.843998 2.795888 16 H 2.565133 2.883993 3.838963 3.850051 3.509928 17 C 2.126188 1.586282 2.755903 3.380012 3.487803 18 H 3.122653 2.350543 3.036917 3.545926 4.377131 19 H 1.150091 2.191261 3.608203 4.244187 2.061425 20 H 2.217141 1.161085 2.214201 3.461433 3.335858 21 O 4.036220 2.654247 1.359227 2.375296 4.572438 22 O 2.360168 3.059230 3.324900 3.342715 1.274304 6 7 8 9 10 6 O 0.000000 7 C 4.769526 0.000000 8 H 4.789562 1.099981 0.000000 9 H 5.824931 1.093507 1.796787 0.000000 10 H 4.478658 1.086334 1.804209 1.809721 0.000000 11 C 1.434493 4.814771 4.726909 5.890422 4.315044 12 H 1.986045 5.882458 5.717677 6.964267 5.398130 13 H 2.043174 4.272700 3.977305 5.352733 3.880964 14 H 2.114454 4.802381 4.896779 5.815725 4.092712 15 C 3.362521 3.989877 4.667005 4.716107 3.188700 16 H 3.844864 3.573106 4.197051 4.261633 2.585242 17 C 4.400224 3.488291 4.415497 3.929643 2.800871 18 H 5.209139 3.279061 4.267455 3.488603 2.534395 19 H 3.100635 5.049647 5.691430 5.780458 4.637046 20 H 4.698940 4.326461 5.234366 4.668885 4.168831 21 O 5.842421 3.234579 4.071595 3.081258 3.746580 22 O 2.308785 4.536333 4.773157 5.386951 4.629393 11 12 13 14 15 11 C 0.000000 12 H 1.099781 0.000000 13 H 1.090907 1.806779 0.000000 14 H 1.084422 1.785452 1.809364 0.000000 15 C 3.370066 4.275122 3.825332 2.658847 0.000000 16 H 3.475875 4.429356 3.679554 2.680855 1.149723 17 C 4.566479 5.559911 4.810681 3.969946 1.441866 18 H 5.202032 6.229490 5.282903 4.568597 2.260868 19 H 3.922198 4.608917 4.604876 3.651374 2.209637 20 H 5.482773 6.391075 5.816216 5.215004 3.011464 21 O 6.555297 7.579496 6.426256 6.532037 4.762336 22 O 3.646465 4.285570 3.930157 4.102201 3.889249 16 17 18 19 20 16 H 0.000000 17 C 1.733070 0.000000 18 H 1.997430 1.063571 0.000000 19 H 3.334038 2.736017 3.798532 0.000000 20 H 3.799409 2.268896 3.002800 2.278048 0.000000 21 O 5.025472 3.730951 3.817662 4.644960 2.762068 22 O 4.625088 4.281009 5.142134 2.685403 3.468530 21 22 21 O 0.000000 22 O 4.323034 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 0.643548 -0.730848 -0.902965 2 6 0 -0.906451 -0.786812 -0.889279 3 6 0 -1.896448 0.349445 -0.335627 4 8 0 -1.427320 1.063021 0.797277 5 6 0 1.409865 0.542230 -0.764045 6 8 0 2.634050 0.718220 -0.034516 7 6 0 -1.630623 0.464188 2.085960 8 1 0 -1.219222 1.225971 2.764482 9 1 0 -2.699780 0.333546 2.274619 10 1 0 -1.082020 -0.470124 2.164811 11 6 0 3.080607 0.080063 1.170106 12 1 0 4.168872 0.233367 1.128934 13 1 0 2.638375 0.623247 2.006445 14 1 0 2.862752 -0.981776 1.201860 15 6 0 0.713581 -2.040655 0.048905 16 1 0 0.501009 -2.249586 1.159322 17 6 0 -0.721226 -2.128404 -0.063376 18 1 0 -1.418774 -2.480172 0.658336 19 1 0 0.994098 -1.104216 -1.932732 20 1 0 -1.282237 -1.021103 -1.962596 21 8 0 -3.162125 0.606072 -0.759540 22 8 0 1.002870 1.537139 -1.448415 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2789966 0.6400255 0.6163001 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 421.8763102070 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_Cyclobutene_min_PM6_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998696 -0.049287 -0.006076 -0.011862 Ang= -5.85 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) = 0.782040345274E-02 A.U. after 16 cycles NFock= 15 Conv=0.24D-08 -V/T= 1.0002 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 -0.031020596 -0.016877632 -0.040292437 2 6 -0.011856088 0.029821952 0.013206757 3 6 -0.022336896 0.104098983 0.058632892 4 8 0.013262174 0.028873319 -0.013912226 5 6 0.049393001 -0.002067510 0.049115600 6 8 0.020875933 0.047530961 0.015894395 7 6 -0.002324160 0.002427016 0.001583110 8 1 0.001022904 -0.000368063 0.000162890 9 1 -0.001019571 0.001363660 0.000966403 10 1 -0.001419699 -0.000571364 -0.002287872 11 6 -0.005047599 0.012166994 0.000619001 12 1 0.002231339 0.000278127 0.000540742 13 1 -0.001543260 -0.000857093 0.001850366 14 1 -0.002721935 0.003549470 -0.001374586 15 6 -0.008692265 0.072435631 0.106964782 16 1 0.022941320 -0.040542953 -0.042104404 17 6 0.061336906 -0.038096222 0.018025013 18 1 -0.004233293 0.019836610 -0.011627594 19 1 -0.004570595 -0.003461296 0.004463679 20 1 -0.007262373 -0.016809920 0.010600797 21 8 0.001390052 -0.151497484 -0.116058564 22 8 -0.068405298 -0.051233188 -0.054968743 ------------------------------------------------------------------- Cartesian Forces: Max 0.151497484 RMS 0.039337392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.190754575 RMS 0.025691679 Search for a local minimum. Step number 16 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 16 DE= -6.12D-03 DEPred=-3.88D-01 R= 1.58D-02 Trust test= 1.58D-02 RLast= 9.99D-01 DXMaxT set to 1.40D+00 ITU= -1 1 1 0 0 0 1 0 1 1 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00198 0.00236 0.00242 0.00397 0.00567 Eigenvalues --- 0.00931 0.01175 0.01295 0.01296 0.01335 Eigenvalues --- 0.01377 0.02394 0.02968 0.03472 0.04152 Eigenvalues --- 0.04535 0.05424 0.06095 0.06666 0.07922 Eigenvalues --- 0.08949 0.09456 0.10065 0.10150 0.10710 Eigenvalues --- 0.11034 0.11065 0.11215 0.14148 0.15293 Eigenvalues --- 0.15909 0.15966 0.15996 0.16001 0.16031 Eigenvalues --- 0.16257 0.16611 0.20440 0.20570 0.22055 Eigenvalues --- 0.24782 0.25092 0.28437 0.29812 0.36371 Eigenvalues --- 0.37000 0.37115 0.37222 0.37227 0.37229 Eigenvalues --- 0.37230 0.37241 0.37969 0.38397 0.40356 Eigenvalues --- 0.40877 0.41085 0.47637 0.61722 0.84764 RFO step: Lambda=-7.25488580D-02 EMin= 1.98425054D-03 Quartic linear search produced a step of -0.47619. Iteration 1 RMS(Cart)= 0.10546816 RMS(Int)= 0.01534066 Iteration 2 RMS(Cart)= 0.02253422 RMS(Int)= 0.00264223 Iteration 3 RMS(Cart)= 0.00009286 RMS(Int)= 0.00264129 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00264129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93110 -0.02097 -0.02811 0.00008 -0.03227 2.89883 R2 2.82023 -0.00634 0.01368 0.09133 0.10501 2.92524 R3 3.06261 -0.04867 -0.10411 -0.11559 -0.21685 2.84576 R4 2.17336 -0.00709 -0.00707 0.00464 -0.00243 2.17092 R5 3.03400 -0.07157 -0.04512 -0.22972 -0.27484 2.75916 R6 2.99764 -0.04532 -0.11028 0.02925 -0.08279 2.91485 R7 2.19413 -0.02059 -0.04635 -0.03782 -0.08416 2.10997 R8 2.68098 -0.03496 -0.01337 -0.02532 -0.03869 2.64229 R9 2.56857 -0.19075 -0.16741 -0.09641 -0.26381 2.30476 R10 2.71269 0.00242 0.00575 0.00226 0.00801 2.72070 R11 2.71346 -0.06441 -0.05859 -0.02168 -0.08027 2.63319 R12 2.40809 -0.10008 -0.08043 -0.03080 -0.11122 2.29686 R13 2.71080 -0.00482 -0.00775 0.01947 0.01172 2.72252 R14 2.07866 0.00059 0.00311 0.00222 0.00532 2.08398 R15 2.06643 0.00194 0.00425 0.00318 0.00742 2.07385 R16 2.05287 0.00274 0.00669 0.00230 0.00899 2.06187 R17 2.07828 0.00053 0.00393 0.00182 0.00575 2.08404 R18 2.06152 0.00240 0.00672 0.00290 0.00962 2.07114 R19 2.04926 0.00417 0.00855 0.00736 0.01590 2.06517 R20 2.17266 -0.01559 -0.04032 0.03964 -0.00068 2.17198 R21 2.72473 -0.02711 0.22304 -0.53141 -0.30451 2.42022 R22 2.00986 0.00070 0.00553 -0.01320 -0.00767 2.00219 A1 2.14490 0.00806 -0.04374 0.07795 0.03759 2.18249 A2 1.57964 -0.00098 0.03618 -0.08825 -0.05642 1.52322 A3 1.87631 -0.00715 0.00582 -0.04963 -0.04952 1.82678 A4 2.23009 -0.00821 0.01457 0.03184 0.04502 2.27511 A5 1.77600 0.00398 0.03763 0.02358 0.06131 1.83731 A6 1.82383 0.00280 -0.05698 -0.02179 -0.07893 1.74490 A7 2.20645 0.00043 -0.02496 0.04089 0.01487 2.22132 A8 1.48913 -0.00224 0.05238 -0.08463 -0.03783 1.45130 A9 1.89922 -0.00024 0.01371 0.02399 0.03996 1.93918 A10 2.08404 -0.00128 -0.02505 0.02646 0.00673 2.09077 A11 1.83590 0.00099 0.00602 -0.02685 -0.02229 1.81361 A12 1.92669 0.00229 -0.02006 0.02054 0.00140 1.92809 A13 2.01245 0.00946 0.00026 0.01156 0.01187 2.02433 A14 2.21461 -0.00968 -0.03136 -0.03873 -0.07009 2.14452 A15 2.05104 0.00072 0.02953 0.02993 0.05957 2.11061 A16 2.04904 -0.00800 -0.00112 -0.00499 -0.00610 2.04294 A17 2.20138 -0.01369 -0.05676 -0.00306 -0.05992 2.14146 A18 2.03982 0.02758 0.08691 0.02958 0.11642 2.15624 A19 2.03696 -0.01404 -0.02926 -0.02476 -0.05414 1.98282 A20 2.26208 -0.04254 -0.03620 -0.02749 -0.06370 2.19838 A21 1.78431 -0.00152 -0.00425 -0.00757 -0.01183 1.77248 A22 1.92111 0.00000 -0.00153 -0.00260 -0.00414 1.91697 A23 1.93096 0.00055 0.00626 0.00286 0.00913 1.94008 A24 1.91984 0.00058 -0.00036 0.00364 0.00326 1.92309 A25 1.94119 0.00029 -0.00151 -0.00016 -0.00167 1.93952 A26 1.95895 -0.00001 0.00091 0.00293 0.00383 1.96279 A27 1.78707 -0.00273 -0.00531 -0.00553 -0.01083 1.77624 A28 1.87140 0.00176 0.00218 0.00949 0.01159 1.88299 A29 1.97975 -0.00269 0.00843 0.01015 0.01852 1.99827 A30 1.93952 0.00073 0.00063 -0.00640 -0.00576 1.93376 A31 1.91387 0.00257 -0.00228 -0.00617 -0.00845 1.90542 A32 1.96456 0.00010 -0.00361 -0.00176 -0.00550 1.95905 A33 2.35482 0.01924 -0.12490 0.13249 0.01458 2.36939 A34 1.53123 0.00162 -0.03197 0.12772 0.10706 1.63829 A35 1.45067 0.02377 -0.10235 0.07936 -0.01437 1.43630 A36 1.67626 0.00124 -0.05362 0.04563 -0.00871 1.66755 A37 2.16090 0.00358 -0.02211 0.01189 -0.01532 2.14557 A38 2.23945 0.00130 0.05229 0.01041 0.06740 2.30685 D1 -0.31887 0.00104 0.00114 -0.02147 -0.02118 -0.34005 D2 -2.47423 0.00440 0.00135 -0.00159 -0.00406 -2.47829 D3 1.88971 0.00273 0.00201 0.00398 0.00677 1.89648 D4 2.07798 -0.00555 0.02292 -0.00659 0.01365 2.09163 D5 -0.07739 -0.00219 0.02313 0.01328 0.03077 -0.04661 D6 -1.99663 -0.00386 0.02378 0.01885 0.04161 -1.95503 D7 -2.36590 -0.00361 -0.02435 -0.06338 -0.08727 -2.45317 D8 1.76192 -0.00025 -0.02414 -0.04351 -0.07015 1.69177 D9 -0.15733 -0.00192 -0.02349 -0.03794 -0.05932 -0.21664 D10 2.47186 0.00098 -0.00203 -0.00923 -0.01220 2.45965 D11 -0.78140 -0.00132 0.00764 0.00894 0.01596 -0.76543 D12 0.36058 0.00231 -0.02534 0.00631 -0.01831 0.34227 D13 -2.89268 0.00001 -0.01568 0.02447 0.00986 -2.88281 D14 -1.71636 -0.00020 0.00893 -0.00739 0.00125 -1.71511 D15 1.31357 -0.00250 0.01859 0.01077 0.02941 1.34299 D16 -1.27547 -0.02896 0.08987 -0.20978 -0.11593 -1.39139 D17 0.08494 0.00194 -0.02849 0.00183 -0.02906 0.05587 D18 1.06229 -0.02436 0.07658 -0.16633 -0.08776 0.97453 D19 2.42270 0.00653 -0.04179 0.04528 -0.00090 2.42180 D20 3.11860 -0.02154 0.08244 -0.13196 -0.04926 3.06935 D21 -1.80418 0.00936 -0.03593 0.07966 0.03761 -1.76657 D22 -0.61229 0.00440 -0.01674 0.04207 0.02690 -0.58539 D23 2.64091 -0.00124 -0.00442 0.00953 0.00727 2.64818 D24 1.26265 0.00020 0.01651 -0.02527 -0.01103 1.25162 D25 -1.76734 -0.00544 0.02882 -0.05781 -0.03066 -1.79800 D26 -2.84632 0.00323 -0.02163 -0.00186 -0.02368 -2.87000 D27 0.40688 -0.00240 -0.00931 -0.03440 -0.04331 0.36357 D28 0.08749 0.00197 -0.02948 -0.00073 -0.03248 0.05501 D29 2.62174 0.00989 -0.03361 0.09074 0.05228 2.67402 D30 -2.17476 0.00340 -0.02422 -0.00328 -0.02787 -2.20263 D31 0.35949 0.01132 -0.02835 0.08820 0.05688 0.41638 D32 1.97857 0.00098 0.00205 -0.00521 -0.00338 1.97519 D33 -1.77036 0.00891 -0.00208 0.08626 0.08137 -1.68898 D34 -1.45210 -0.00443 0.01669 -0.04334 -0.02757 -1.47967 D35 1.58889 -0.00013 0.00060 -0.01854 -0.01702 1.57187 D36 -3.10518 0.00009 0.00067 0.00199 0.00264 -3.10253 D37 -1.06561 -0.00003 -0.00256 0.00112 -0.00143 -1.06704 D38 1.10948 0.00034 0.00195 0.00503 0.00699 1.11647 D39 -0.58913 0.00433 0.00032 0.02515 0.02491 -0.56422 D40 2.66396 0.00427 -0.01516 0.00394 -0.01066 2.65330 D41 2.78401 0.00019 -0.00379 0.01561 0.01182 2.79583 D42 -1.45661 0.00047 -0.00465 0.00973 0.00497 -1.45164 D43 0.72327 0.00008 -0.00182 0.02145 0.01974 0.74301 D44 -0.08351 -0.00259 0.02740 -0.00146 0.02774 -0.05576 D45 -2.57621 -0.01227 0.08398 -0.10109 -0.02042 -2.59662 D46 2.28619 0.01246 -0.06535 0.09249 0.02605 2.31224 D47 -0.20651 0.00277 -0.00877 -0.00715 -0.02211 -0.22862 Item Value Threshold Converged? Maximum Force 0.190755 0.000450 NO RMS Force 0.025692 0.000300 NO Maximum Displacement 0.525470 0.001800 NO RMS Displacement 0.120116 0.001200 NO Predicted change in Energy=-8.071620D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.618360 -1.618876 0.320492 2 6 0 1.014806 -0.541004 1.229917 3 6 0 1.055540 -0.490467 2.688558 4 8 0 1.018151 -1.724161 3.345576 5 6 0 2.729695 -2.612826 0.736676 6 8 0 2.734937 -3.947231 0.335463 7 6 0 -0.279702 -2.299991 3.583953 8 1 0 -0.016250 -3.217572 4.136039 9 1 0 -0.872292 -1.631498 4.221382 10 1 0 -0.783916 -2.536626 2.645734 11 6 0 1.572026 -4.765172 0.102622 12 1 0 1.985981 -5.570932 -0.526356 13 1 0 1.238255 -5.158804 1.069506 14 1 0 0.766839 -4.263873 -0.440212 15 6 0 0.222503 -1.872444 -0.184540 16 1 0 -0.698045 -2.447604 0.193375 17 6 0 -0.294090 -0.930598 0.512825 18 1 0 -1.249745 -0.815299 0.955539 19 1 0 2.050363 -1.038208 -0.571666 20 1 0 1.342930 0.479240 0.916682 21 8 0 1.024261 0.555012 3.315837 22 8 0 3.716988 -2.290521 1.368089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533995 0.000000 3 C 2.682873 1.460085 0.000000 4 O 3.085850 2.424023 1.398239 0.000000 5 C 1.547970 2.734333 3.334224 3.244298 0.000000 6 O 2.582287 3.919347 4.506290 4.117059 1.393426 7 C 3.836239 3.211117 2.420533 1.439731 4.154675 8 H 4.448166 4.083215 3.268186 1.981185 4.411531 9 H 4.628223 3.701240 2.714413 2.085521 5.106906 10 H 3.466980 3.036848 2.751763 2.096980 3.999472 11 C 3.154171 4.407367 5.022641 4.480098 2.524840 12 H 4.058453 5.415520 6.083791 5.543122 3.301326 13 H 3.638213 4.625986 4.944500 4.126223 2.969373 14 H 2.880932 4.087857 4.910310 4.565686 2.822025 15 C 1.505912 2.097895 3.295224 3.621707 2.771789 16 H 2.463470 2.764671 3.623725 3.661294 3.474461 17 C 2.041613 1.542470 2.597890 3.221211 3.467460 18 H 3.045496 2.297545 2.902276 3.417844 4.372065 19 H 1.148803 2.136654 3.452355 4.108623 2.157005 20 H 2.198498 1.116548 2.040213 3.295449 3.393581 21 O 3.748444 2.356354 1.219625 2.279375 4.426712 22 O 2.439837 3.222063 3.473779 3.393368 1.215446 6 7 8 9 10 6 O 0.000000 7 C 4.728016 0.000000 8 H 4.748244 1.102797 0.000000 9 H 5.785766 1.097434 1.804362 0.000000 10 H 4.439537 1.091092 1.809422 1.819267 0.000000 11 C 1.440696 4.650342 4.602841 5.723530 4.121202 12 H 1.984962 5.720753 5.593315 6.799256 5.190521 13 H 2.060774 4.098713 3.840025 5.179828 3.667355 14 H 2.139006 4.598476 4.759207 5.598804 3.861514 15 C 3.299617 3.825773 4.531421 4.546292 3.076437 16 H 3.748925 3.419476 4.074592 4.113542 2.455477 17 C 4.278614 3.362628 4.293615 3.818242 2.714508 18 H 5.105995 3.170781 4.172290 3.387385 2.456974 19 H 3.123129 4.928536 5.584175 5.645105 4.542033 20 H 4.676445 4.179880 5.087047 4.503717 4.075358 21 O 5.663853 3.150119 3.998473 3.032780 3.643730 22 O 2.185275 4.569866 4.738992 5.443996 4.685199 11 12 13 14 15 11 C 0.000000 12 H 1.102824 0.000000 13 H 1.095999 1.809895 0.000000 14 H 1.092839 1.789450 1.817246 0.000000 15 C 3.204926 4.111631 3.661222 2.465888 0.000000 16 H 3.245394 4.180573 3.444919 2.417881 1.149364 17 C 4.284229 5.273644 4.531633 3.625544 1.280726 18 H 4.928627 5.939864 5.006912 4.231713 2.141226 19 H 3.817556 4.533407 4.509133 3.474137 2.046189 20 H 5.312159 6.253036 5.641086 4.966907 2.828156 21 O 6.239324 7.294830 6.143248 6.115213 4.334512 22 O 3.510864 4.164901 3.802673 3.983397 3.846670 16 17 18 19 20 16 H 0.000000 17 C 1.602041 0.000000 18 H 1.884062 1.059512 0.000000 19 H 3.182048 2.585375 3.643180 0.000000 20 H 3.640765 2.197858 2.898156 2.240154 0.000000 21 O 4.661740 3.435399 3.552445 4.324803 2.421412 22 O 4.571340 4.320835 5.197587 2.847556 3.675798 21 22 21 O 0.000000 22 O 4.375107 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 0.571802 -0.258343 -1.081760 2 6 0 -0.962186 -0.261603 -1.078569 3 6 0 -1.846134 0.478741 -0.182816 4 8 0 -1.381164 0.662139 1.123032 5 6 0 1.459766 0.831944 -0.434452 6 8 0 2.639364 0.536100 0.245739 7 6 0 -1.624304 -0.403295 2.060348 8 1 0 -1.202170 0.017945 2.987991 9 1 0 -2.704515 -0.560677 2.173203 10 1 0 -1.098868 -1.313439 1.767026 11 6 0 2.898713 -0.657381 1.009902 12 1 0 4.000748 -0.663027 1.051220 13 1 0 2.472541 -0.516182 2.009729 14 1 0 2.552469 -1.580893 0.539224 15 6 0 0.503863 -1.740473 -0.823990 16 1 0 0.325095 -2.409305 0.093476 17 6 0 -0.774670 -1.780632 -0.887250 18 1 0 -1.491849 -2.393274 -0.404665 19 1 0 0.860376 -0.262762 -2.193719 20 1 0 -1.366848 -0.043170 -2.096023 21 8 0 -2.966373 0.837125 -0.505477 22 8 0 1.244663 2.023514 -0.540287 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3588794 0.6759856 0.6517381 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 430.4073074714 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_Cyclobutene_min_PM6_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.973934 -0.225415 0.007263 0.024266 Ang= -26.22 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) = -0.403776939187E-01 A.U. after 15 cycles NFock= 14 Conv=0.28D-08 -V/T= 0.9990 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 0.041605472 -0.021369948 -0.037405911 2 6 0.005419981 0.028425253 -0.025369920 3 6 -0.019439204 0.019314363 0.035909511 4 8 0.005454250 -0.001986023 0.002409047 5 6 -0.015254428 0.005755135 0.012016057 6 8 0.000888903 0.011825308 0.002865525 7 6 -0.000013788 0.000396188 0.004143963 8 1 -0.000596964 0.000472535 -0.000386793 9 1 0.000073981 -0.000228170 -0.000711738 10 1 0.000671174 0.000380107 0.000242512 11 6 -0.001119782 0.003581014 -0.002424551 12 1 0.000270974 0.000227266 0.001264239 13 1 0.000368721 0.001408454 -0.000393634 14 1 0.002438311 0.002676854 0.001035007 15 6 0.006911347 -0.093431253 -0.014690614 16 1 0.011171952 -0.062652680 -0.046882763 17 6 -0.030862017 0.112698875 0.101620213 18 1 -0.014264325 0.022921638 -0.008733055 19 1 0.012393024 -0.006161562 0.004054264 20 1 0.004511400 0.006555872 -0.005495106 21 8 0.006119810 -0.028158024 -0.007745877 22 8 -0.016748792 -0.002651201 -0.015320377 ------------------------------------------------------------------- Cartesian Forces: Max 0.112698875 RMS 0.027387463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.157861105 RMS 0.019673145 Search for a local minimum. Step number 17 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 17 DE= -4.82D-02 DEPred=-8.07D-02 R= 5.97D-01 TightC=F SS= 1.41D+00 RLast= 6.90D-01 DXNew= 2.3558D+00 2.0693D+00 Trust test= 5.97D-01 RLast= 6.90D-01 DXMaxT set to 2.07D+00 ITU= 1 -1 1 1 0 0 0 1 0 1 1 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00214 0.00235 0.00238 0.00541 0.00605 Eigenvalues --- 0.00906 0.01086 0.01295 0.01296 0.01333 Eigenvalues --- 0.01394 0.02224 0.02846 0.03218 0.04310 Eigenvalues --- 0.04821 0.05307 0.05894 0.06770 0.07861 Eigenvalues --- 0.09018 0.09485 0.09894 0.10110 0.10702 Eigenvalues --- 0.11068 0.11101 0.11465 0.14172 0.15254 Eigenvalues --- 0.15917 0.15966 0.15996 0.16001 0.16029 Eigenvalues --- 0.16434 0.17358 0.20559 0.21946 0.23338 Eigenvalues --- 0.25077 0.25124 0.29177 0.32313 0.36299 Eigenvalues --- 0.36974 0.37211 0.37224 0.37229 0.37229 Eigenvalues --- 0.37232 0.37414 0.37868 0.38974 0.40339 Eigenvalues --- 0.40861 0.41216 0.49175 0.62694 0.64178 RFO step: Lambda=-1.43265468D-01 EMin= 2.13819435D-03 Quartic linear search produced a step of -0.23534. Iteration 1 RMS(Cart)= 0.08957478 RMS(Int)= 0.04081337 Iteration 2 RMS(Cart)= 0.03036788 RMS(Int)= 0.01603351 Iteration 3 RMS(Cart)= 0.01938892 RMS(Int)= 0.00169957 Iteration 4 RMS(Cart)= 0.00017348 RMS(Int)= 0.00169520 Iteration 5 RMS(Cart)= 0.00000034 RMS(Int)= 0.00169520 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89883 0.02992 0.00759 0.08575 0.09686 2.99569 R2 2.92524 -0.03584 -0.02471 0.02986 0.00515 2.93039 R3 2.84576 0.01518 0.05103 -0.18829 -0.13654 2.70922 R4 2.17092 -0.00160 0.00057 -0.00684 -0.00626 2.16466 R5 2.75916 0.03327 0.06468 -0.15908 -0.09440 2.66476 R6 2.91485 0.00035 0.01948 -0.12075 -0.10135 2.81350 R7 2.10997 0.00886 0.01981 -0.04608 -0.02627 2.08370 R8 2.64229 0.00338 0.00910 -0.04705 -0.03795 2.60434 R9 2.30476 -0.02828 0.06209 -0.35550 -0.29342 2.01134 R10 2.72070 0.00002 -0.00189 0.00518 0.00329 2.72399 R11 2.63319 -0.01955 0.01889 -0.11513 -0.09624 2.53695 R12 2.29686 -0.02227 0.02618 -0.13190 -0.10572 2.19114 R13 2.72252 -0.00598 -0.00276 0.00281 0.00006 2.72258 R14 2.08398 -0.00073 -0.00125 0.00081 -0.00044 2.08354 R15 2.07385 -0.00059 -0.00175 0.00419 0.00244 2.07629 R16 2.06187 -0.00060 -0.00212 0.00615 0.00404 2.06590 R17 2.08404 -0.00079 -0.00135 0.00129 -0.00007 2.08397 R18 2.07114 -0.00097 -0.00226 0.00573 0.00347 2.07461 R19 2.06517 -0.00108 -0.00374 0.01069 0.00695 2.07211 R20 2.17198 0.00699 0.00016 -0.03768 -0.03752 2.13447 R21 2.42022 0.15786 0.07166 0.57126 0.63893 3.05915 R22 2.00219 0.01171 0.00181 0.01886 0.02066 2.02285 A1 2.18249 -0.00865 -0.00885 -0.02475 -0.03154 2.15095 A2 1.52322 0.02862 0.01328 0.10141 0.11825 1.64146 A3 1.82678 -0.00370 0.01166 -0.03401 -0.02721 1.79957 A4 2.27511 -0.02264 -0.01060 -0.08447 -0.09936 2.17575 A5 1.83731 0.00295 -0.01443 0.01433 0.00049 1.83780 A6 1.74490 0.00766 0.01857 0.03895 0.06046 1.80537 A7 2.22132 -0.00578 -0.00350 -0.03334 -0.03955 2.18177 A8 1.45130 0.01612 0.00890 0.05845 0.07010 1.52139 A9 1.93918 -0.00893 -0.00940 -0.02395 -0.03302 1.90616 A10 2.09077 -0.01048 -0.00158 -0.03551 -0.03545 2.05531 A11 1.81361 0.01044 0.00525 0.03060 0.03615 1.84976 A12 1.92809 -0.00303 -0.00033 0.00373 0.00147 1.92956 A13 2.02433 0.00522 -0.00279 0.02689 0.02330 2.04762 A14 2.14452 0.00703 0.01649 -0.02079 -0.00509 2.13944 A15 2.11061 -0.01164 -0.01402 0.00018 -0.01464 2.09597 A16 2.04294 0.00033 0.00144 -0.01130 -0.00987 2.03307 A17 2.14146 -0.00899 0.01410 -0.02099 -0.00698 2.13447 A18 2.15624 0.00170 -0.02740 0.06495 0.03740 2.19364 A19 1.98282 0.00710 0.01274 -0.04566 -0.03299 1.94983 A20 2.19838 -0.01871 0.01499 -0.08664 -0.07165 2.12673 A21 1.77248 0.00097 0.00278 -0.00337 -0.00059 1.77189 A22 1.91697 0.00023 0.00097 -0.00163 -0.00065 1.91632 A23 1.94008 -0.00115 -0.00215 -0.00084 -0.00299 1.93710 A24 1.92309 0.00012 -0.00077 0.00380 0.00304 1.92613 A25 1.93952 0.00001 0.00039 0.00103 0.00142 1.94094 A26 1.96279 -0.00009 -0.00090 0.00066 -0.00024 1.96255 A27 1.77624 0.00090 0.00255 -0.00464 -0.00210 1.77414 A28 1.88299 -0.00040 -0.00273 0.00033 -0.00238 1.88061 A29 1.99827 -0.00546 -0.00436 0.00311 -0.00123 1.99704 A30 1.93376 0.00093 0.00136 0.00035 0.00170 1.93546 A31 1.90542 0.00258 0.00199 0.00577 0.00775 1.91317 A32 1.95905 0.00145 0.00130 -0.00483 -0.00351 1.95554 A33 2.36939 0.01526 -0.00343 0.06529 0.06499 2.43438 A34 1.63829 -0.03574 -0.02520 -0.07665 -0.10617 1.53213 A35 1.43630 0.04958 0.00338 0.19084 0.19241 1.62872 A36 1.66755 -0.00968 0.00205 -0.08552 -0.08595 1.58160 A37 2.14557 0.00703 0.00361 0.04820 0.05303 2.19861 A38 2.30685 0.00631 -0.01586 0.06099 0.04758 2.35443 D1 -0.34005 -0.00048 0.00499 -0.00199 0.00259 -0.33747 D2 -2.47829 0.00184 0.00096 0.00741 0.00585 -2.47244 D3 1.89648 -0.00075 -0.00159 -0.01784 -0.01950 1.87698 D4 2.09163 -0.01005 -0.00321 -0.03763 -0.04277 2.04885 D5 -0.04661 -0.00773 -0.00724 -0.02823 -0.03951 -0.08612 D6 -1.95503 -0.01033 -0.00979 -0.05349 -0.06486 -2.01989 D7 -2.45317 0.00524 0.02054 0.02888 0.04823 -2.40494 D8 1.69177 0.00756 0.01651 0.03827 0.05150 1.74327 D9 -0.21664 0.00497 0.01396 0.01302 0.02614 -0.19050 D10 2.45965 0.00813 0.00287 0.05019 0.05515 2.51481 D11 -0.76543 0.00545 -0.00376 0.02162 0.01955 -0.74588 D12 0.34227 -0.00293 0.00431 0.00833 0.01241 0.35468 D13 -2.88281 -0.00560 -0.00232 -0.02024 -0.02320 -2.90601 D14 -1.71511 -0.00062 -0.00029 -0.00250 -0.00404 -1.71915 D15 1.34299 -0.00330 -0.00692 -0.03107 -0.03965 1.30334 D16 -1.39139 -0.02793 0.02728 -0.17277 -0.14416 -1.53555 D17 0.05587 0.00560 0.00684 0.01844 0.02328 0.07915 D18 0.97453 -0.02595 0.02065 -0.16009 -0.13974 0.83479 D19 2.42180 0.00758 0.00021 0.03112 0.02770 2.44950 D20 3.06935 -0.02899 0.01159 -0.15526 -0.14588 2.92346 D21 -1.76657 0.00454 -0.00885 0.03595 0.02156 -1.74501 D22 -0.58539 -0.00208 -0.00633 0.01833 0.01062 -0.57478 D23 2.64818 -0.00893 -0.00171 -0.05919 -0.06246 2.58571 D24 1.25162 0.00740 0.00260 0.04518 0.04964 1.30125 D25 -1.79800 0.00056 0.00722 -0.03234 -0.02344 -1.82144 D26 -2.87000 0.00513 0.00557 0.05213 0.05750 -2.81250 D27 0.36357 -0.00171 0.01019 -0.02539 -0.01558 0.34799 D28 0.05501 0.00585 0.00764 0.01650 0.02105 0.07606 D29 2.67402 0.01215 -0.01230 0.06310 0.04882 2.72284 D30 -2.20263 0.00570 0.00656 0.02995 0.03526 -2.16737 D31 0.41638 0.01200 -0.01339 0.07655 0.06304 0.47941 D32 1.97519 0.00200 0.00080 0.01163 0.01155 1.98674 D33 -1.68898 0.00829 -0.01915 0.05823 0.03932 -1.64966 D34 -1.47967 -0.00720 0.00649 -0.05349 -0.04673 -1.52640 D35 1.57187 0.00055 0.00401 0.02118 0.02492 1.59679 D36 -3.10253 -0.00002 -0.00062 0.00085 0.00024 -3.10230 D37 -1.06704 0.00070 0.00034 0.00280 0.00313 -1.06391 D38 1.11647 -0.00006 -0.00164 0.00187 0.00022 1.11669 D39 -0.56422 0.00353 -0.00586 -0.00196 -0.00712 -0.57134 D40 2.65330 0.00611 0.00251 0.01921 0.02102 2.67432 D41 2.79583 0.00066 -0.00278 0.00565 0.00288 2.79871 D42 -1.45164 0.00197 -0.00117 0.00401 0.00287 -1.44877 D43 0.74301 -0.00040 -0.00465 0.00017 -0.00450 0.73851 D44 -0.05576 -0.00619 -0.00653 -0.02217 -0.02832 -0.08408 D45 -2.59662 -0.01288 0.00480 -0.06114 -0.05558 -2.65221 D46 2.31224 0.01160 -0.00613 0.04533 0.03745 2.34969 D47 -0.22862 0.00491 0.00520 0.00636 0.01018 -0.21843 Item Value Threshold Converged? Maximum Force 0.157861 0.000450 NO RMS Force 0.019673 0.000300 NO Maximum Displacement 0.616897 0.001800 NO RMS Displacement 0.117692 0.001200 NO Predicted change in Energy=-1.351395D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.590613 -1.652787 0.307630 2 6 0 0.967039 -0.529486 1.236267 3 6 0 1.035628 -0.514104 2.644646 4 8 0 1.024982 -1.730841 3.291763 5 6 0 2.702489 -2.625260 0.779523 6 8 0 2.753185 -3.905547 0.378780 7 6 0 -0.269989 -2.280910 3.605326 8 1 0 0.006696 -3.204596 4.140017 9 1 0 -0.811622 -1.599044 4.275320 10 1 0 -0.831498 -2.504390 2.694331 11 6 0 1.559534 -4.664011 0.103788 12 1 0 1.954485 -5.481778 -0.521840 13 1 0 1.180661 -5.049925 1.059176 14 1 0 0.790749 -4.113854 -0.451767 15 6 0 0.322912 -2.059968 -0.223893 16 1 0 -0.518967 -2.774052 0.015100 17 6 0 -0.346231 -0.843982 0.609322 18 1 0 -1.308669 -0.664206 1.042043 19 1 0 2.057802 -1.052188 -0.548616 20 1 0 1.328179 0.457900 0.903890 21 8 0 1.076914 0.388847 3.206630 22 8 0 3.632701 -2.335274 1.408058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.585250 0.000000 3 C 2.658243 1.410133 0.000000 4 O 3.038269 2.381528 1.378159 0.000000 5 C 1.550694 2.759106 3.273238 3.150454 0.000000 6 O 2.536053 3.914510 4.425612 4.025109 1.342498 7 C 3.838121 3.195335 2.397737 1.441474 4.115745 8 H 4.427651 4.063280 3.245548 1.982018 4.346936 9 H 4.638554 3.680140 2.692307 2.087551 5.061886 10 H 3.505452 3.043178 2.729444 2.098052 4.021214 11 C 3.018275 4.327569 4.894094 4.364907 2.432996 12 H 3.934665 5.347072 5.962274 5.429279 3.226879 13 H 3.503345 4.528947 4.807122 4.003123 2.876311 14 H 2.696908 3.965883 4.754570 4.443831 2.717855 15 C 1.433658 2.211185 3.335592 3.600148 2.643630 16 H 2.406893 2.955933 3.799821 3.769428 3.314250 17 C 2.120506 1.488840 2.482116 3.140420 3.535054 18 H 3.149998 2.287951 2.843694 3.412459 4.472587 19 H 1.145488 2.156104 3.395776 4.034327 2.157342 20 H 2.208936 1.102646 2.015096 3.253376 3.377879 21 O 3.582787 2.176635 1.064355 2.122033 4.197402 22 O 2.418027 3.224304 3.404497 3.273206 1.159501 6 7 8 9 10 6 O 0.000000 7 C 4.710586 0.000000 8 H 4.709718 1.102563 0.000000 9 H 5.762884 1.098727 1.807138 0.000000 10 H 4.491656 1.093228 1.811868 1.821969 0.000000 11 C 1.440726 4.613793 4.564246 5.693687 4.134236 12 H 1.983316 5.676913 5.541873 6.763115 5.193294 13 H 2.060430 4.031712 3.778229 5.120679 3.633492 14 H 2.141110 4.576554 4.746153 5.589026 3.888444 15 C 3.110563 3.881142 4.522597 4.662889 3.169575 16 H 3.481310 3.632478 4.180506 4.428969 2.710844 17 C 4.362649 3.323645 4.261792 3.771770 2.709189 18 H 5.238785 3.203593 4.216777 3.402214 2.518735 19 H 3.079818 4.917682 5.551862 5.639415 4.579700 20 H 4.620179 4.165690 5.062876 4.491804 4.079834 21 O 5.408183 3.016738 3.863860 2.942852 3.503613 22 O 2.073335 4.479054 4.622471 5.339965 4.648889 11 12 13 14 15 11 C 0.000000 12 H 1.102788 0.000000 13 H 1.097834 1.812433 0.000000 14 H 1.096514 1.797333 1.819673 0.000000 15 C 2.901318 3.802576 3.364794 2.118784 0.000000 16 H 2.810689 3.706487 3.026289 1.930904 1.129511 17 C 4.298851 5.299243 4.497080 3.620870 1.618833 18 H 5.010523 6.025189 5.042974 4.305705 2.492549 19 H 3.703939 4.430875 4.397303 3.314906 2.032464 20 H 5.189186 6.140418 5.511988 4.798705 2.936343 21 O 5.949111 7.009698 5.848296 5.808621 4.281787 22 O 3.379668 4.054800 3.674717 3.833925 3.700508 16 17 18 19 20 16 H 0.000000 17 C 2.026847 0.000000 18 H 2.475821 1.070446 0.000000 19 H 3.149973 2.676480 3.743508 0.000000 20 H 3.827193 2.141335 2.869003 2.218668 0.000000 21 O 4.768295 3.207993 3.389007 4.140120 2.317438 22 O 4.401045 4.323636 5.229108 2.820494 3.656067 21 22 21 O 0.000000 22 O 4.145811 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 0.592228 -0.532080 -0.963970 2 6 0 -0.992734 -0.533620 -0.994108 3 6 0 -1.815473 0.395092 -0.323981 4 8 0 -1.359819 0.891773 0.878104 5 6 0 1.433651 0.708513 -0.566992 6 8 0 2.582811 0.606034 0.119470 7 6 0 -1.684805 0.125456 2.054961 8 1 0 -1.250354 0.751136 2.852094 9 1 0 -2.775823 0.063757 2.169303 10 1 0 -1.212025 -0.859755 2.023586 11 6 0 2.794256 -0.430281 1.097751 12 1 0 3.894340 -0.443695 1.173747 13 1 0 2.340683 -0.098023 2.040681 14 1 0 2.434118 -1.420508 0.794282 15 6 0 0.682684 -1.815189 -0.330863 16 1 0 0.698231 -2.261575 0.706582 17 6 0 -0.928127 -1.919367 -0.453575 18 1 0 -1.697810 -2.414042 0.102068 19 1 0 0.872967 -0.751931 -2.052543 20 1 0 -1.335759 -0.542398 -2.042004 21 8 0 -2.761520 0.701197 -0.703647 22 8 0 1.231198 1.799232 -0.904317 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4169119 0.7093180 0.6790944 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 435.7441765419 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_Cyclobutene_min_PM6_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992937 0.118374 0.007558 0.002712 Ang= 13.63 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) = 0.776754319253E-02 A.U. after 16 cycles NFock= 15 Conv=0.56D-08 -V/T= 1.0002 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 0.052012501 0.003566110 -0.010644084 2 6 0.008097112 -0.013691875 -0.109204397 3 6 -0.013883053 -0.238401945 -0.100075517 4 8 -0.003673466 -0.050643515 0.015432204 5 6 -0.074863101 0.017387013 -0.028047247 6 8 -0.017992002 -0.038242485 -0.018508634 7 6 0.002218815 -0.002970491 0.004713910 8 1 -0.001671978 0.000428293 -0.000303569 9 1 0.000803319 -0.000861887 -0.001376726 10 1 0.001124240 0.000651811 0.000500589 11 6 0.001621040 -0.009706405 -0.004436598 12 1 -0.001552325 -0.000579984 0.001098634 13 1 0.000630851 0.001194093 -0.001228104 14 1 0.003786158 -0.002987654 0.000178107 15 6 -0.140154776 0.091880690 0.111469304 16 1 0.029917408 -0.005270455 -0.033811980 17 6 0.041190947 -0.105809076 -0.046463714 18 1 0.002808536 0.005569168 -0.019086530 19 1 0.010626038 -0.004241253 0.003360526 20 1 0.007121004 0.014684159 -0.009146998 21 8 0.017895929 0.295686534 0.194172322 22 8 0.073936801 0.042359152 0.051408501 ------------------------------------------------------------------- Cartesian Forces: Max 0.295686534 RMS 0.066030774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.354065254 RMS 0.040520321 Search for a local minimum. Step number 18 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 17 DE= 4.81D-02 DEPred=-1.35D-01 R=-3.56D-01 Trust test=-3.56D-01 RLast= 8.89D-01 DXMaxT set to 1.03D+00 ITU= -1 1 -1 1 1 0 0 0 1 0 1 1 0 1 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.65202. Iteration 1 RMS(Cart)= 0.06360344 RMS(Int)= 0.01952601 Iteration 2 RMS(Cart)= 0.02420098 RMS(Int)= 0.00042948 Iteration 3 RMS(Cart)= 0.00027279 RMS(Int)= 0.00038435 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00038435 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99569 -0.02616 -0.06315 0.00000 -0.06378 2.93191 R2 2.93039 -0.01612 -0.00336 0.00000 -0.00336 2.92703 R3 2.70922 0.03964 0.08903 0.00000 0.08878 2.79801 R4 2.16466 -0.00040 0.00408 0.00000 0.00408 2.16874 R5 2.66476 0.11310 0.06155 0.00000 0.06155 2.72631 R6 2.81350 0.01712 0.06608 0.00000 0.06629 2.87979 R7 2.08370 0.01824 0.01713 0.00000 0.01713 2.10083 R8 2.60434 0.05606 0.02474 0.00000 0.02474 2.62908 R9 2.01134 0.35407 0.19131 0.00000 0.19131 2.20265 R10 2.72399 -0.00040 -0.00215 0.00000 -0.00215 2.72184 R11 2.53695 0.05432 0.06275 0.00000 0.06275 2.59970 R12 2.19114 0.09778 0.06893 0.00000 0.06893 2.26007 R13 2.72258 0.00348 -0.00004 0.00000 -0.00004 2.72254 R14 2.08354 -0.00093 0.00029 0.00000 0.00029 2.08383 R15 2.07629 -0.00177 -0.00159 0.00000 -0.00159 2.07470 R16 2.06590 -0.00113 -0.00263 0.00000 -0.00263 2.06327 R17 2.08397 -0.00075 0.00004 0.00000 0.00004 2.08401 R18 2.07461 -0.00171 -0.00226 0.00000 -0.00226 2.07235 R19 2.07211 -0.00424 -0.00453 0.00000 -0.00453 2.06758 R20 2.13447 -0.02612 0.02446 0.00000 0.02446 2.15893 R21 3.05915 -0.10773 -0.41659 0.00000 -0.41588 2.64328 R22 2.02285 -0.00931 -0.01347 0.00000 -0.01347 2.00938 A1 2.15095 0.00331 0.02056 0.00000 0.02006 2.17102 A2 1.64146 -0.02039 -0.07710 0.00000 -0.07790 1.56356 A3 1.79957 0.00337 0.01774 0.00000 0.01907 1.81864 A4 2.17575 0.01585 0.06478 0.00000 0.06584 2.24160 A5 1.83780 -0.00779 -0.00032 0.00000 -0.00052 1.83728 A6 1.80537 0.00573 -0.03942 0.00000 -0.04004 1.76533 A7 2.18177 0.00087 0.02579 0.00000 0.02629 2.20806 A8 1.52139 -0.00998 -0.04570 0.00000 -0.04610 1.47529 A9 1.90616 -0.00191 0.02153 0.00000 0.02147 1.92763 A10 2.05531 0.00565 0.02312 0.00000 0.02257 2.07789 A11 1.84976 0.00280 -0.02357 0.00000 -0.02356 1.82621 A12 1.92956 0.00099 -0.00096 0.00000 -0.00054 1.92903 A13 2.04762 -0.01885 -0.01519 0.00000 -0.01501 2.03261 A14 2.13944 0.01824 0.00332 0.00000 0.00350 2.14293 A15 2.09597 0.00067 0.00955 0.00000 0.00973 2.10570 A16 2.03307 0.00867 0.00643 0.00000 0.00643 2.03950 A17 2.13447 0.00618 0.00455 0.00000 0.00458 2.13906 A18 2.19364 -0.02318 -0.02439 0.00000 -0.02435 2.16929 A19 1.94983 0.01672 0.02151 0.00000 0.02154 1.97137 A20 2.12673 0.03401 0.04672 0.00000 0.04672 2.17345 A21 1.77189 0.00286 0.00038 0.00000 0.00038 1.77228 A22 1.91632 -0.00031 0.00043 0.00000 0.00043 1.91675 A23 1.93710 -0.00176 0.00195 0.00000 0.00195 1.93904 A24 1.92613 -0.00026 -0.00198 0.00000 -0.00198 1.92415 A25 1.94094 -0.00027 -0.00093 0.00000 -0.00093 1.94002 A26 1.96255 -0.00002 0.00016 0.00000 0.00016 1.96271 A27 1.77414 0.00220 0.00137 0.00000 0.00137 1.77551 A28 1.88061 -0.00075 0.00155 0.00000 0.00155 1.88216 A29 1.99704 0.00017 0.00080 0.00000 0.00080 1.99784 A30 1.93546 -0.00082 -0.00111 0.00000 -0.00111 1.93435 A31 1.91317 -0.00140 -0.00505 0.00000 -0.00505 1.90812 A32 1.95554 0.00067 0.00229 0.00000 0.00229 1.95783 A33 2.43438 0.01329 -0.04237 0.00000 -0.04301 2.39137 A34 1.53213 0.01237 0.06922 0.00000 0.06999 1.60212 A35 1.62872 0.00229 -0.12546 0.00000 -0.12486 1.50385 A36 1.58160 0.01759 0.05604 0.00000 0.05665 1.63825 A37 2.19861 0.00047 -0.03458 0.00000 -0.03476 2.16385 A38 2.35443 -0.01387 -0.03102 0.00000 -0.03155 2.32289 D1 -0.33747 -0.00486 -0.00169 0.00000 -0.00157 -0.33904 D2 -2.47244 -0.00447 -0.00382 0.00000 -0.00318 -2.47562 D3 1.87698 -0.00184 0.01272 0.00000 0.01268 1.88966 D4 2.04885 -0.00045 0.02789 0.00000 0.02847 2.07733 D5 -0.08612 -0.00006 0.02576 0.00000 0.02687 -0.05925 D6 -2.01989 0.00257 0.04229 0.00000 0.04272 -1.97717 D7 -2.40494 0.00065 -0.03145 0.00000 -0.03124 -2.43618 D8 1.74327 0.00103 -0.03358 0.00000 -0.03284 1.71043 D9 -0.19050 0.00367 -0.01704 0.00000 -0.01698 -0.20748 D10 2.51481 -0.00223 -0.03596 0.00000 -0.03644 2.47837 D11 -0.74588 -0.00433 -0.01275 0.00000 -0.01316 -0.75904 D12 0.35468 0.00931 -0.00809 0.00000 -0.00803 0.34665 D13 -2.90601 0.00721 0.01512 0.00000 0.01525 -2.89076 D14 -1.71915 -0.00237 0.00264 0.00000 0.00295 -1.71620 D15 1.30334 -0.00447 0.02585 0.00000 0.02623 1.32958 D16 -1.53555 -0.01490 0.09400 0.00000 0.09364 -1.44191 D17 0.07915 0.00326 -0.01518 0.00000 -0.01485 0.06430 D18 0.83479 -0.01889 0.09111 0.00000 0.09120 0.92600 D19 2.44950 -0.00073 -0.01806 0.00000 -0.01729 2.43220 D20 2.92346 -0.01376 0.09512 0.00000 0.09577 3.01924 D21 -1.74501 0.00440 -0.01406 0.00000 -0.01272 -1.75774 D22 -0.57478 0.00494 -0.00692 0.00000 -0.00664 -0.58142 D23 2.58571 0.00117 0.04073 0.00000 0.04104 2.62675 D24 1.30125 -0.00371 -0.03236 0.00000 -0.03272 1.26853 D25 -1.82144 -0.00748 0.01528 0.00000 0.01496 -1.80649 D26 -2.81250 0.00393 -0.03749 0.00000 -0.03746 -2.84996 D27 0.34799 0.00016 0.01016 0.00000 0.01022 0.35821 D28 0.07606 0.00398 -0.01373 0.00000 -0.01319 0.06287 D29 2.72284 0.00629 -0.03183 0.00000 -0.03142 2.69142 D30 -2.16737 0.00725 -0.02299 0.00000 -0.02282 -2.19019 D31 0.47941 0.00956 -0.04110 0.00000 -0.04104 0.43837 D32 1.98674 -0.00179 -0.00753 0.00000 -0.00740 1.97934 D33 -1.64966 0.00052 -0.02564 0.00000 -0.02563 -1.67529 D34 -1.52640 -0.00347 0.03047 0.00000 0.03044 -1.49596 D35 1.59679 0.00042 -0.01625 0.00000 -0.01622 1.58057 D36 -3.10230 -0.00008 -0.00015 0.00000 -0.00015 -3.10245 D37 -1.06391 0.00094 -0.00204 0.00000 -0.00204 -1.06595 D38 1.11669 -0.00055 -0.00015 0.00000 -0.00015 1.11655 D39 -0.57134 0.00013 0.00464 0.00000 0.00453 -0.56681 D40 2.67432 0.00440 -0.01370 0.00000 -0.01359 2.66072 D41 2.79871 0.00242 -0.00187 0.00000 -0.00187 2.79683 D42 -1.44877 0.00223 -0.00187 0.00000 -0.00187 -1.45064 D43 0.73851 0.00264 0.00293 0.00000 0.00293 0.74144 D44 -0.08408 -0.00235 0.01846 0.00000 0.01847 -0.06561 D45 -2.65221 -0.01426 0.03624 0.00000 0.03619 -2.61602 D46 2.34969 0.01152 -0.02442 0.00000 -0.02408 2.32561 D47 -0.21843 -0.00038 -0.00664 0.00000 -0.00636 -0.22479 Item Value Threshold Converged? Maximum Force 0.354065 0.000450 NO RMS Force 0.040520 0.000300 NO Maximum Displacement 0.397124 0.001800 NO RMS Displacement 0.076661 0.001200 NO Predicted change in Energy=-1.163674D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.609219 -1.629849 0.315733 2 6 0 0.998569 -0.536840 1.232025 3 6 0 1.048701 -0.498635 2.673350 4 8 0 1.021029 -1.726273 3.327353 5 6 0 2.720880 -2.616302 0.751931 6 8 0 2.742197 -3.932096 0.350943 7 6 0 -0.276222 -2.293615 3.591615 8 1 0 -0.007812 -3.213108 4.137939 9 1 0 -0.851778 -1.620493 4.240453 10 1 0 -0.800214 -2.526139 2.662384 11 6 0 1.568096 -4.729552 0.103585 12 1 0 1.975608 -5.540049 -0.523490 13 1 0 1.218168 -5.120068 1.066737 14 1 0 0.775514 -4.211332 -0.444461 15 6 0 0.256104 -1.937816 -0.200536 16 1 0 -0.641268 -2.563903 0.128010 17 6 0 -0.312813 -0.901100 0.546515 18 1 0 -1.271290 -0.763592 0.985896 19 1 0 2.054229 -1.043001 -0.564423 20 1 0 1.338356 0.472236 0.912324 21 8 0 1.044163 0.497367 3.278798 22 8 0 3.688160 -2.305294 1.382810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551500 0.000000 3 C 2.674356 1.442702 0.000000 4 O 3.070036 2.409492 1.391251 0.000000 5 C 1.548918 2.742445 3.312483 3.211610 0.000000 6 O 2.566168 3.917181 4.477740 4.084984 1.375704 7 C 3.837561 3.206091 2.412589 1.440338 4.141322 8 H 4.441932 4.076709 3.260308 1.981475 4.389418 9 H 4.632497 3.694419 2.706695 2.086228 5.091690 10 H 3.480730 3.039549 2.743972 2.097354 4.007002 11 C 3.107227 4.379106 4.977361 4.439780 2.493008 12 H 4.015993 5.391524 6.041092 5.503190 3.275733 13 H 3.591457 4.591462 4.895668 4.082536 2.937021 14 H 2.817271 4.045027 4.855872 4.523536 2.785664 15 C 1.480641 2.136871 3.310388 3.616056 2.728123 16 H 2.443848 2.831413 3.687829 3.701439 3.419951 17 C 2.068465 1.523920 2.557171 3.192665 3.491047 18 H 3.081697 2.294397 2.880983 3.415245 4.407346 19 H 1.147649 2.144258 3.433743 4.084150 2.156963 20 H 2.201829 1.111710 2.031675 3.281235 3.387649 21 O 3.691083 2.293675 1.165594 2.224290 4.346420 22 O 2.432463 3.222432 3.449095 3.351135 1.195979 6 7 8 9 10 6 O 0.000000 7 C 4.722015 0.000000 8 H 4.735064 1.102716 0.000000 9 H 5.778274 1.097884 1.805329 0.000000 10 H 4.457371 1.091835 1.810273 1.820208 0.000000 11 C 1.440706 4.636987 4.589020 5.712768 4.124485 12 H 1.984390 5.704748 5.574722 6.786176 5.190244 13 H 2.060656 4.073947 3.817304 5.157924 3.653550 14 H 2.139739 4.590609 4.754833 5.595440 3.869791 15 C 3.234492 3.845825 4.529723 4.588080 3.107772 16 H 3.656431 3.493261 4.111237 4.224515 2.539635 17 C 4.307932 3.348593 4.282142 3.801736 2.712051 18 H 5.152733 3.181336 4.187109 3.391521 2.477720 19 H 3.107743 4.926225 5.574369 5.644928 4.556296 20 H 4.656615 4.175571 5.079225 4.500294 4.077554 21 O 5.574567 3.103362 3.951253 3.000784 3.594897 22 O 2.146178 4.538203 4.698412 5.407968 4.672429 11 12 13 14 15 11 C 0.000000 12 H 1.102812 0.000000 13 H 1.096638 1.810779 0.000000 14 H 1.094118 1.792194 1.818093 0.000000 15 C 3.099613 4.004631 3.557847 2.344815 0.000000 16 H 3.093852 4.016209 3.297376 2.247001 1.142455 17 C 4.288479 5.282199 4.518211 3.622723 1.398761 18 H 4.956755 5.969517 5.018249 4.257022 2.262599 19 H 3.777991 4.497921 4.470141 3.418746 2.041166 20 H 5.269292 6.214115 5.595727 4.908510 2.866719 21 O 6.138173 7.195510 6.039791 6.008883 4.319365 22 O 3.465273 4.126797 3.758154 3.931337 3.797504 16 17 18 19 20 16 H 0.000000 17 C 1.745837 0.000000 18 H 2.091415 1.063317 0.000000 19 H 3.171484 2.618627 3.679760 0.000000 20 H 3.708397 2.178584 2.888415 2.233652 0.000000 21 O 4.705265 3.355960 3.494101 4.261844 2.384823 22 O 4.515014 4.321914 5.208698 2.838104 3.668461 21 22 21 O 0.000000 22 O 4.294229 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 0.579304 -0.369521 -1.045360 2 6 0 -0.972175 -0.371085 -1.053158 3 6 0 -1.835508 0.450907 -0.240523 4 8 0 -1.374508 0.762486 1.034615 5 6 0 1.450240 0.786291 -0.493347 6 8 0 2.619166 0.567355 0.198203 7 6 0 -1.645749 -0.194433 2.076396 8 1 0 -1.219925 0.312670 2.958157 9 1 0 -2.730169 -0.317481 2.195736 10 1 0 -1.137452 -1.141100 1.882591 11 6 0 2.861782 -0.566095 1.053809 12 1 0 3.963250 -0.574720 1.107546 13 1 0 2.425184 -0.345660 2.035341 14 1 0 2.511403 -1.521138 0.651043 15 6 0 0.567953 -1.791460 -0.632736 16 1 0 0.457489 -2.378177 0.341309 17 6 0 -0.827050 -1.850280 -0.716627 18 1 0 -1.562701 -2.416821 -0.198465 19 1 0 0.866498 -0.462115 -2.152629 20 1 0 -1.355438 -0.242735 -2.088791 21 8 0 -2.895138 0.789617 -0.588473 22 8 0 1.239115 1.945708 -0.697165 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3775725 0.6876449 0.6612723 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 432.1130500651 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_Cyclobutene_min_PM6_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998879 0.047245 0.002655 0.000942 Ang= 5.43 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997439 -0.071331 -0.004931 -0.001727 Ang= -8.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.656970591821E-01 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 0.9983 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 0.043579653 -0.014132590 -0.028753444 2 6 0.005380321 0.013185259 -0.053406861 3 6 -0.013456497 -0.046705648 0.003367863 4 8 0.002574014 -0.016652320 0.006322970 5 6 -0.033793779 0.009088934 -0.000480836 6 8 -0.005679811 -0.003508618 -0.003406419 7 6 0.000680741 -0.000730050 0.004366659 8 1 -0.000947918 0.000475284 -0.000379148 9 1 0.000336024 -0.000439110 -0.000944836 10 1 0.000803242 0.000508659 0.000311910 11 6 -0.000458520 -0.000316397 -0.003217837 12 1 -0.000356876 -0.000063144 0.001219562 13 1 0.000448960 0.001351978 -0.000686946 14 1 0.003098188 0.001135028 0.000935087 15 6 -0.070500023 0.015690747 0.068087810 16 1 0.023059714 -0.038064024 -0.044171762 17 6 0.017620693 -0.010182147 0.017091685 18 1 -0.006412719 0.015567473 -0.013606001 19 1 0.011735827 -0.005540140 0.003897901 20 1 0.005289812 0.009306048 -0.006636373 21 8 0.005012693 0.058373962 0.045160837 22 8 0.011986260 0.011650817 0.004928177 ------------------------------------------------------------------- Cartesian Forces: Max 0.070500023 RMS 0.021702801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.073319204 RMS 0.012072891 Search for a local minimum. Step number 19 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 17 19 ITU= 0 -1 1 -1 1 1 0 0 0 1 0 1 1 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00217 0.00236 0.00239 0.00538 0.00703 Eigenvalues --- 0.00905 0.01226 0.01295 0.01296 0.01332 Eigenvalues --- 0.01941 0.02732 0.03052 0.03554 0.04407 Eigenvalues --- 0.05352 0.05602 0.06682 0.07217 0.08537 Eigenvalues --- 0.09395 0.09884 0.10119 0.10409 0.11057 Eigenvalues --- 0.11070 0.11230 0.11914 0.14481 0.15352 Eigenvalues --- 0.15920 0.15968 0.15996 0.16001 0.16033 Eigenvalues --- 0.16424 0.18318 0.20548 0.22039 0.24508 Eigenvalues --- 0.25087 0.26648 0.28666 0.34373 0.36716 Eigenvalues --- 0.36985 0.37207 0.37226 0.37229 0.37229 Eigenvalues --- 0.37233 0.37812 0.38019 0.40111 0.40846 Eigenvalues --- 0.41049 0.45801 0.55809 0.63113 0.79782 RFO step: Lambda=-7.58453059D-02 EMin= 2.16753890D-03 Quartic linear search produced a step of -0.01874. Iteration 1 RMS(Cart)= 0.09622851 RMS(Int)= 0.01368623 Iteration 2 RMS(Cart)= 0.02914733 RMS(Int)= 0.00194412 Iteration 3 RMS(Cart)= 0.00017636 RMS(Int)= 0.00194025 Iteration 4 RMS(Cart)= 0.00000071 RMS(Int)= 0.00194025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93191 0.00118 -0.00062 0.00703 0.00364 2.93555 R2 2.92703 -0.03028 -0.00003 -0.18346 -0.18349 2.74354 R3 2.79801 0.02213 0.00089 0.15181 0.15445 2.95246 R4 2.16874 -0.00127 0.00004 0.00546 0.00550 2.17424 R5 2.72631 0.05784 0.00062 0.32188 0.32250 3.04881 R6 2.87979 0.00503 0.00066 0.02769 0.02684 2.90663 R7 2.10083 0.01197 0.00017 0.07780 0.07797 2.17880 R8 2.62908 0.01934 0.00025 0.03066 0.03090 2.65999 R9 2.20265 0.07332 0.00191 0.13606 0.13798 2.34063 R10 2.72184 -0.00010 -0.00002 -0.00591 -0.00593 2.71591 R11 2.59970 0.00280 0.00063 0.01596 0.01659 2.61629 R12 2.26007 0.01532 0.00069 0.04597 0.04666 2.30673 R13 2.72254 -0.00309 0.00000 -0.01444 -0.01444 2.70810 R14 2.08383 -0.00081 0.00000 -0.00557 -0.00556 2.07827 R15 2.07470 -0.00100 -0.00002 -0.00604 -0.00606 2.06864 R16 2.06327 -0.00076 -0.00003 -0.00708 -0.00710 2.05617 R17 2.08401 -0.00078 0.00000 -0.00528 -0.00528 2.07873 R18 2.07235 -0.00123 -0.00002 -0.00832 -0.00834 2.06400 R19 2.06758 -0.00218 -0.00005 -0.01166 -0.01171 2.05588 R20 2.15893 -0.00996 0.00024 -0.00081 -0.00057 2.15836 R21 2.64328 0.00960 -0.00418 0.06748 0.06602 2.70930 R22 2.00938 0.00217 -0.00013 0.01860 0.01847 2.02785 A1 2.17102 0.00080 0.00022 0.00371 0.00409 2.17511 A2 1.56356 0.00329 -0.00076 0.01685 0.01758 1.58114 A3 1.81864 -0.00141 0.00015 -0.02036 -0.02104 1.79760 A4 2.24160 -0.00589 0.00063 -0.01326 -0.01403 2.22757 A5 1.83728 -0.00253 0.00000 0.01316 0.01353 1.85081 A6 1.76533 0.00771 -0.00038 -0.00614 -0.00623 1.75910 A7 2.20806 -0.00063 0.00025 -0.00264 -0.00103 2.20703 A8 1.47529 -0.00019 -0.00045 0.00635 0.00415 1.47944 A9 1.92763 -0.00519 0.00022 -0.01610 -0.01682 1.91081 A10 2.07789 -0.00117 0.00024 -0.02895 -0.02765 2.05024 A11 1.82621 0.00565 -0.00024 0.04240 0.04191 1.86812 A12 1.92903 -0.00003 -0.00002 -0.01399 -0.01403 1.91500 A13 2.03261 -0.00237 -0.00016 0.00395 0.00313 2.03575 A14 2.14293 0.01071 0.00003 0.06042 0.05979 2.20273 A15 2.10570 -0.00797 0.00009 -0.06042 -0.06099 2.04471 A16 2.03950 0.00288 0.00006 0.00150 0.00156 2.04107 A17 2.13906 -0.00610 0.00004 0.00233 0.00234 2.14140 A18 2.16929 -0.00510 -0.00024 -0.02692 -0.02720 2.14209 A19 1.97137 0.01098 0.00021 0.02333 0.02350 1.99486 A20 2.17345 -0.00410 0.00047 -0.00120 -0.00074 2.17271 A21 1.77228 0.00160 0.00000 0.00739 0.00739 1.77967 A22 1.91675 0.00004 0.00000 0.00230 0.00230 1.91904 A23 1.93904 -0.00137 0.00002 -0.00887 -0.00885 1.93019 A24 1.92415 0.00001 -0.00002 0.00045 0.00042 1.92456 A25 1.94002 -0.00005 -0.00001 -0.00096 -0.00096 1.93905 A26 1.96271 -0.00008 0.00000 0.00031 0.00031 1.96302 A27 1.77551 0.00152 0.00001 0.00513 0.00515 1.78066 A28 1.88216 -0.00044 0.00002 -0.00473 -0.00476 1.87741 A29 1.99784 -0.00420 0.00001 -0.01581 -0.01584 1.98201 A30 1.93435 0.00041 -0.00001 0.00300 0.00298 1.93733 A31 1.90812 0.00148 -0.00005 0.00686 0.00681 1.91493 A32 1.95783 0.00127 0.00002 0.00559 0.00555 1.96339 A33 2.39137 0.01610 -0.00041 0.13584 0.13037 2.52174 A34 1.60212 -0.01019 0.00068 -0.06460 -0.06559 1.53652 A35 1.50385 0.02723 -0.00127 0.21868 0.20192 1.70577 A36 1.63825 0.00649 0.00055 0.04005 0.04229 1.68054 A37 2.16385 0.00203 -0.00034 0.02422 0.02061 2.18446 A38 2.32289 -0.00418 -0.00030 0.00005 -0.00579 2.31709 D1 -0.33904 -0.00192 -0.00002 -0.04450 -0.04467 -0.38371 D2 -2.47562 -0.00003 -0.00005 -0.01128 -0.01201 -2.48762 D3 1.88966 0.00024 0.00013 0.00189 0.00195 1.89161 D4 2.07733 -0.00636 0.00027 -0.04341 -0.04345 2.03388 D5 -0.05925 -0.00447 0.00024 -0.01018 -0.01079 -0.07004 D6 -1.97717 -0.00421 0.00041 0.00299 0.00317 -1.97399 D7 -2.43618 0.00238 -0.00032 -0.04631 -0.04657 -2.48275 D8 1.71043 0.00427 -0.00035 -0.01308 -0.01391 1.69652 D9 -0.20748 0.00454 -0.00017 0.00009 0.00005 -0.20743 D10 2.47837 0.00255 -0.00035 0.02478 0.02496 2.50333 D11 -0.75904 0.00012 -0.00012 0.00870 0.00922 -0.74982 D12 0.34665 0.00314 -0.00008 0.00625 0.00567 0.35232 D13 -2.89076 0.00071 0.00015 -0.00983 -0.01007 -2.90083 D14 -1.71620 -0.00125 0.00002 0.01127 0.01109 -1.70510 D15 1.32958 -0.00368 0.00025 -0.00481 -0.00465 1.32493 D16 -1.44191 -0.02370 0.00095 -0.23642 -0.23880 -1.68071 D17 0.06430 0.00471 -0.00016 0.00993 0.01058 0.07488 D18 0.92600 -0.02350 0.00091 -0.22245 -0.22420 0.70180 D19 2.43220 0.00491 -0.00019 0.02390 0.02518 2.45738 D20 3.01924 -0.02325 0.00094 -0.21878 -0.22055 2.79869 D21 -1.75774 0.00516 -0.00017 0.02758 0.02883 -1.72891 D22 -0.58142 0.00285 -0.00007 0.03771 0.03838 -0.54304 D23 2.62675 -0.00309 0.00040 -0.02737 -0.02735 2.59940 D24 1.26853 0.00099 -0.00032 0.01808 0.01833 1.28687 D25 -1.80649 -0.00495 0.00016 -0.04700 -0.04739 -1.85387 D26 -2.84996 0.00493 -0.00038 0.01531 0.01530 -2.83466 D27 0.35821 -0.00101 0.00010 -0.04977 -0.05042 0.30779 D28 0.06287 0.00505 -0.00015 0.01279 0.01393 0.07680 D29 2.69142 0.00992 -0.00033 0.10498 0.10695 2.79838 D30 -2.19019 0.00630 -0.00023 0.02137 0.02125 -2.16894 D31 0.43837 0.01117 -0.00041 0.11356 0.11428 0.55265 D32 1.97934 -0.00057 -0.00008 -0.00256 -0.00292 1.97642 D33 -1.67529 0.00430 -0.00026 0.08963 0.09010 -1.58519 D34 -1.49596 -0.00599 0.00031 -0.07649 -0.07433 -1.57029 D35 1.58057 0.00057 -0.00016 -0.00803 -0.01004 1.57053 D36 -3.10245 -0.00005 0.00000 0.00142 0.00140 -3.10105 D37 -1.06595 0.00078 -0.00002 0.00662 0.00661 -1.05934 D38 1.11655 -0.00026 0.00000 0.00238 0.00239 1.11894 D39 -0.56681 0.00292 0.00005 0.01764 0.01752 -0.54929 D40 2.66072 0.00580 -0.00014 0.03449 0.03451 2.69524 D41 2.79683 0.00110 -0.00002 0.02079 0.02076 2.81759 D42 -1.45064 0.00209 -0.00002 0.02467 0.02461 -1.42603 D43 0.74144 0.00038 0.00003 0.01688 0.01696 0.75841 D44 -0.06561 -0.00475 0.00018 -0.00985 -0.01047 -0.07608 D45 -2.61602 -0.01410 0.00036 -0.13063 -0.13035 -2.74636 D46 2.32561 0.01134 -0.00025 0.12485 0.12575 2.45136 D47 -0.22479 0.00200 -0.00007 0.00407 0.00587 -0.21892 Item Value Threshold Converged? Maximum Force 0.073319 0.000450 NO RMS Force 0.012073 0.000300 NO Maximum Displacement 0.541293 0.001800 NO RMS Displacement 0.120282 0.001200 NO Predicted change in Energy=-5.760969D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.648372 -1.672982 0.284878 2 6 0 1.031950 -0.555389 1.170398 3 6 0 1.031950 -0.500549 2.782827 4 8 0 0.997840 -1.736085 3.456355 5 6 0 2.689473 -2.587874 0.717152 6 8 0 2.729882 -3.914585 0.323463 7 6 0 -0.298663 -2.273305 3.766218 8 1 0 -0.040169 -3.191918 4.312872 9 1 0 -0.842438 -1.583519 4.419534 10 1 0 -0.846408 -2.501271 2.854122 11 6 0 1.573614 -4.713195 0.042498 12 1 0 2.002350 -5.538476 -0.544980 13 1 0 1.182279 -5.073743 0.996340 14 1 0 0.820337 -4.195359 -0.547414 15 6 0 0.234405 -2.032385 -0.274171 16 1 0 -0.660698 -2.732323 -0.158430 17 6 0 -0.287994 -0.925944 0.473078 18 1 0 -1.268416 -0.694567 0.842888 19 1 0 2.088191 -1.087067 -0.602279 20 1 0 1.393389 0.473972 0.797414 21 8 0 1.058194 0.522817 3.480093 22 8 0 3.660156 -2.225709 1.362633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553427 0.000000 3 C 2.827424 1.613362 0.000000 4 O 3.238123 2.573093 1.407605 0.000000 5 C 1.451819 2.661542 3.372138 3.330225 0.000000 6 O 2.489164 3.858039 4.537299 4.190566 1.384481 7 C 4.033741 3.385270 2.424923 1.437199 4.280737 8 H 4.624184 4.239796 3.276269 1.982557 4.554669 9 H 4.827786 3.889379 2.713847 2.082694 5.214475 10 H 3.675733 3.185846 2.745214 2.085532 4.132384 11 C 3.050775 4.341993 5.054620 4.566083 2.493449 12 H 3.969384 5.358670 6.115282 5.610517 3.281946 13 H 3.505510 4.524204 4.912050 4.150380 2.920467 14 H 2.782218 4.030513 4.978645 4.702096 2.770705 15 C 1.562372 2.214582 3.511102 3.819352 2.705300 16 H 2.578862 3.061027 4.061634 4.099989 3.465711 17 C 2.083986 1.538121 2.694096 3.348079 3.418609 18 H 3.126711 2.327728 3.015409 3.612601 4.389226 19 H 1.150558 2.130894 3.594244 4.252364 2.086830 20 H 2.221964 1.152970 2.241025 3.480054 3.325835 21 O 3.921638 2.549100 1.238607 2.259833 4.468927 22 O 2.348263 3.119998 3.449724 3.422182 1.220670 6 7 8 9 10 6 O 0.000000 7 C 4.870159 0.000000 8 H 4.910277 1.099772 0.000000 9 H 5.913809 1.094677 1.800544 0.000000 10 H 4.603428 1.088077 1.804153 1.814607 0.000000 11 C 1.433065 4.829552 4.811930 5.898357 4.319067 12 H 1.980029 5.877281 5.768618 6.955638 5.375308 13 H 2.047312 4.208071 4.004377 5.291446 3.766237 14 H 2.117457 4.853234 5.036839 5.852957 4.149509 15 C 3.182334 4.082518 4.739291 4.836521 3.342788 16 H 3.622982 3.967951 4.537492 4.723403 3.027102 17 C 4.249933 3.558127 4.465431 4.039100 2.909098 18 H 5.159913 3.461025 4.448161 3.709998 2.736299 19 H 3.043620 5.117422 5.754913 5.835551 4.749585 20 H 4.611971 4.384560 5.277526 4.727784 4.254269 21 O 5.696437 3.121094 3.962219 2.988579 3.628286 22 O 2.190339 4.631602 4.830101 5.480000 4.754955 11 12 13 14 15 11 C 0.000000 12 H 1.100016 0.000000 13 H 1.092224 1.806699 0.000000 14 H 1.087923 1.789169 1.812661 0.000000 15 C 3.013387 3.935942 3.429654 2.257528 0.000000 16 H 2.992720 3.887896 3.195670 2.117840 1.142156 17 C 4.241963 5.249530 4.431675 3.599844 1.433699 18 H 4.986694 6.007290 5.020621 4.307130 2.301315 19 H 3.718781 4.452605 4.389744 3.357372 2.106610 20 H 5.244910 6.190508 5.555294 4.892811 2.961986 21 O 6.284786 7.337024 6.124207 6.207945 4.615429 22 O 3.504853 4.166741 3.792801 3.948718 3.801614 16 17 18 19 20 16 H 0.000000 17 C 1.949543 0.000000 18 H 2.350406 1.073091 0.000000 19 H 3.234233 2.613161 3.675511 0.000000 20 H 3.925970 2.211788 2.907363 2.208786 0.000000 21 O 5.175846 3.599065 3.721558 4.507592 2.703980 22 O 4.608695 4.250715 5.187037 2.761966 3.570152 21 22 21 O 0.000000 22 O 4.336847 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 0.733723 -0.642661 -0.855622 2 6 0 -0.810350 -0.793804 -0.933918 3 6 0 -1.905382 0.258353 -0.389118 4 8 0 -1.542697 1.020224 0.737543 5 6 0 1.432288 0.621088 -0.704869 6 8 0 2.583043 0.753627 0.053407 7 6 0 -1.860543 0.469022 2.026220 8 1 0 -1.518175 1.263778 2.704930 9 1 0 -2.942833 0.332521 2.117504 10 1 0 -1.309303 -0.453923 2.194203 11 6 0 2.876864 -0.018947 1.224079 12 1 0 3.963873 0.118184 1.322280 13 1 0 2.347263 0.438679 2.062562 14 1 0 2.648742 -1.077112 1.115341 15 6 0 0.826239 -1.899803 0.067439 16 1 0 0.888930 -2.254831 1.151204 17 6 0 -0.585599 -2.073834 -0.111224 18 1 0 -1.336705 -2.576369 0.467413 19 1 0 1.088027 -1.084331 -1.857210 20 1 0 -1.115398 -1.071786 -2.010491 21 8 0 -3.030662 0.456666 -0.867203 22 8 0 1.120582 1.625571 -1.324455 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3298275 0.6568642 0.6332301 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.3169754098 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_Cyclobutene_min_PM6_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.984612 0.171011 0.017125 -0.031628 Ang= 20.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.837491403608E-01 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 0.9979 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 -0.032398934 0.009806322 -0.046883573 2 6 -0.009355781 0.025002608 0.021283440 3 6 -0.005699470 0.034768086 -0.005505445 4 8 0.005543297 0.007494579 -0.014347984 5 6 0.025349758 -0.015225728 0.028086027 6 8 0.008320171 0.004968712 0.003331267 7 6 -0.000759630 0.000746638 0.002296634 8 1 0.000120937 -0.000459761 0.000313003 9 1 -0.000637661 0.000659503 0.000222021 10 1 -0.001052444 -0.000040374 -0.001889890 11 6 -0.001480111 -0.000632085 -0.002025065 12 1 0.000362221 -0.001109590 0.000399260 13 1 -0.001369524 -0.000431560 0.001134469 14 1 -0.000260608 0.000072961 -0.001370074 15 6 -0.053861385 0.064717700 0.102141158 16 1 0.039217785 -0.010418881 -0.034823133 17 6 0.030178455 -0.047374005 0.004472660 18 1 0.003099740 0.008981638 -0.013527196 19 1 0.007181436 -0.005526749 0.001975406 20 1 -0.002616898 -0.013933372 0.013484295 21 8 0.000489399 -0.053511932 -0.047062546 22 8 -0.010370753 -0.008554711 -0.011704735 ------------------------------------------------------------------- Cartesian Forces: Max 0.102141158 RMS 0.023856591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.070696015 RMS 0.012718499 Search for a local minimum. Step number 20 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 19 20 DE= -1.81D-02 DEPred=-5.76D-02 R= 3.13D-01 Trust test= 3.13D-01 RLast= 7.22D-01 DXMaxT set to 1.03D+00 ITU= 0 0 -1 1 -1 1 1 0 0 0 1 0 1 1 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00218 0.00235 0.00240 0.00536 0.00581 Eigenvalues --- 0.00924 0.01214 0.01294 0.01296 0.01312 Eigenvalues --- 0.01701 0.02381 0.02937 0.03331 0.04620 Eigenvalues --- 0.05621 0.05829 0.06836 0.07684 0.09031 Eigenvalues --- 0.09590 0.10032 0.10159 0.10661 0.11075 Eigenvalues --- 0.11084 0.12350 0.14153 0.15348 0.15917 Eigenvalues --- 0.15954 0.15996 0.16000 0.16033 0.16288 Eigenvalues --- 0.17310 0.20500 0.21720 0.22488 0.24898 Eigenvalues --- 0.25090 0.27089 0.29738 0.34004 0.36748 Eigenvalues --- 0.37009 0.37215 0.37226 0.37228 0.37229 Eigenvalues --- 0.37233 0.37832 0.38649 0.40229 0.40843 Eigenvalues --- 0.41046 0.49767 0.62713 0.65791 0.83513 RFO step: Lambda=-3.54366417D-02 EMin= 2.18486242D-03 Quartic linear search produced a step of -0.34512. Iteration 1 RMS(Cart)= 0.06691207 RMS(Int)= 0.00962344 Iteration 2 RMS(Cart)= 0.00818197 RMS(Int)= 0.00175413 Iteration 3 RMS(Cart)= 0.00007096 RMS(Int)= 0.00175282 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00175282 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93555 -0.01387 -0.00126 0.02129 0.01895 2.95450 R2 2.74354 0.03323 0.06333 0.14795 0.21127 2.95481 R3 2.95246 -0.02155 -0.05330 -0.05859 -0.11035 2.84211 R4 2.17424 -0.00159 -0.00190 -0.02696 -0.02885 2.14539 R5 3.04881 -0.06629 -0.11130 -0.10608 -0.21738 2.83143 R6 2.90663 -0.02048 -0.00926 0.01711 0.00628 2.91291 R7 2.17880 -0.01762 -0.02691 -0.03233 -0.05924 2.11956 R8 2.65999 -0.01387 -0.01067 0.00832 -0.00235 2.65764 R9 2.34063 -0.07070 -0.04762 0.03414 -0.01348 2.32715 R10 2.71591 0.00197 0.00205 0.00196 0.00401 2.71992 R11 2.61629 -0.00300 -0.00572 0.01031 0.00458 2.62087 R12 2.30673 -0.01697 -0.01610 0.00328 -0.01282 2.29391 R13 2.70810 0.00375 0.00498 0.01260 0.01758 2.72568 R14 2.07827 0.00057 0.00192 0.00033 0.00225 2.08051 R15 2.06864 0.00086 0.00209 0.00101 0.00311 2.07175 R16 2.05617 0.00212 0.00245 0.00220 0.00466 2.06082 R17 2.07873 0.00076 0.00182 0.00018 0.00201 2.08073 R18 2.06400 0.00162 0.00288 0.00066 0.00354 2.06754 R19 2.05588 0.00096 0.00404 -0.00067 0.00337 2.05925 R20 2.15836 -0.02788 0.00020 -0.04175 -0.04155 2.11681 R21 2.70930 -0.04377 -0.02279 -0.05118 -0.07270 2.63660 R22 2.02785 -0.00556 -0.00637 -0.00753 -0.01390 2.01395 A1 2.17511 0.00492 -0.00141 0.00938 0.00658 2.18169 A2 1.58114 -0.00968 -0.00607 -0.00545 -0.01049 1.57065 A3 1.79760 -0.00025 0.00726 -0.02578 -0.01808 1.77952 A4 2.22757 0.00343 0.00484 -0.02239 -0.01798 2.20958 A5 1.85081 -0.00363 -0.00467 -0.02840 -0.03318 1.81763 A6 1.75910 0.00544 0.00215 0.08831 0.09072 1.84982 A7 2.20703 -0.00299 0.00036 -0.01805 -0.01677 2.19025 A8 1.47944 -0.00103 -0.00143 -0.02069 -0.02336 1.45608 A9 1.91081 0.00236 0.00580 -0.01198 -0.00607 1.90475 A10 2.05024 -0.00082 0.00954 0.00585 0.01574 2.06598 A11 1.86812 -0.00061 -0.01447 0.00710 -0.00872 1.85941 A12 1.91500 0.00418 0.00484 0.04300 0.04752 1.96251 A13 2.03575 -0.00592 -0.00108 -0.01866 -0.01959 2.01616 A14 2.20273 -0.00733 -0.02064 -0.00522 -0.02569 2.17704 A15 2.04471 0.01325 0.02105 0.02391 0.04510 2.08981 A16 2.04107 -0.00418 -0.00054 -0.00170 -0.00224 2.03883 A17 2.14140 0.00686 -0.00081 0.02791 0.02704 2.16844 A18 2.14209 0.00174 0.00939 -0.03412 -0.02478 2.11731 A19 1.99486 -0.00875 -0.00811 0.00363 -0.00454 1.99033 A20 2.17271 0.00160 0.00025 0.01098 0.01123 2.18394 A21 1.77967 0.00023 -0.00255 0.00339 0.00084 1.78051 A22 1.91904 0.00009 -0.00079 -0.00116 -0.00195 1.91709 A23 1.93019 -0.00046 0.00305 -0.00446 -0.00141 1.92878 A24 1.92456 0.00018 -0.00014 0.00192 0.00178 1.92635 A25 1.93905 0.00028 0.00033 0.00296 0.00329 1.94234 A26 1.96302 -0.00027 -0.00011 -0.00217 -0.00228 1.96073 A27 1.78066 -0.00012 -0.00178 0.00064 -0.00114 1.77952 A28 1.87741 0.00107 0.00164 -0.00032 0.00133 1.87874 A29 1.98201 -0.00004 0.00547 -0.00228 0.00320 1.98520 A30 1.93733 -0.00055 -0.00103 -0.00185 -0.00288 1.93445 A31 1.91493 -0.00017 -0.00235 0.00272 0.00036 1.91529 A32 1.96339 -0.00018 -0.00192 0.00092 -0.00098 1.96241 A33 2.52174 0.00374 -0.04499 0.10807 0.05025 2.57199 A34 1.53652 0.00950 0.02264 0.02843 0.04860 1.58512 A35 1.70577 0.00291 -0.06969 0.18386 0.10662 1.81239 A36 1.68054 0.00113 -0.01460 -0.00750 -0.02060 1.65995 A37 2.18446 0.00341 -0.00711 0.04899 0.04269 2.22715 A38 2.31709 -0.00242 0.00200 -0.00546 -0.00380 2.31329 D1 -0.38371 -0.00155 0.01542 -0.01640 -0.00089 -0.38459 D2 -2.48762 0.00132 0.00414 -0.00135 0.00246 -2.48516 D3 1.89161 -0.00283 -0.00067 -0.03958 -0.03995 1.85166 D4 2.03388 -0.00285 0.01500 -0.04720 -0.03261 2.00127 D5 -0.07004 0.00001 0.00372 -0.03215 -0.02926 -0.09931 D6 -1.97399 -0.00413 -0.00110 -0.07039 -0.07168 -2.04567 D7 -2.48275 0.00043 0.01607 0.04081 0.05698 -2.42577 D8 1.69652 0.00329 0.00480 0.05586 0.06033 1.75685 D9 -0.20743 -0.00086 -0.00002 0.01763 0.01792 -0.18952 D10 2.50333 -0.00055 -0.00862 0.03077 0.02201 2.52534 D11 -0.74982 -0.00271 -0.00318 0.00129 -0.00201 -0.75183 D12 0.35232 0.00588 -0.00196 0.05767 0.05557 0.40789 D13 -2.90083 0.00372 0.00348 0.02819 0.03155 -2.86928 D14 -1.70510 -0.00085 -0.00383 -0.02575 -0.02933 -1.73444 D15 1.32493 -0.00301 0.00161 -0.05524 -0.05335 1.27158 D16 -1.68071 -0.01874 0.08241 -0.34809 -0.26587 -1.94658 D17 0.07488 0.00064 -0.00365 0.03603 0.03416 0.10904 D18 0.70180 -0.01942 0.07738 -0.35862 -0.28184 0.41995 D19 2.45738 -0.00004 -0.00869 0.02550 0.01818 2.47557 D20 2.79869 -0.01687 0.07612 -0.32566 -0.25009 2.54860 D21 -1.72891 0.00251 -0.00995 0.05846 0.04994 -1.67897 D22 -0.54304 0.00228 -0.01324 0.02301 0.00996 -0.53308 D23 2.59940 0.00020 0.00944 -0.02148 -0.01125 2.58815 D24 1.28687 -0.00214 -0.00633 -0.01482 -0.02186 1.26501 D25 -1.85387 -0.00423 0.01636 -0.05931 -0.04307 -1.89694 D26 -2.83466 0.00235 -0.00528 0.05274 0.04708 -2.78757 D27 0.30779 0.00027 0.01740 0.00825 0.02587 0.33366 D28 0.07680 0.00068 -0.00481 0.03513 0.03071 0.10750 D29 2.79838 0.00384 -0.03691 0.09874 0.06282 2.86120 D30 -2.16894 0.00503 -0.00733 0.06670 0.05965 -2.10929 D31 0.55265 0.00819 -0.03944 0.13030 0.09176 0.64441 D32 1.97642 0.00294 0.00101 0.01631 0.01644 1.99285 D33 -1.58519 0.00610 -0.03110 0.07992 0.04855 -1.53663 D34 -1.57029 -0.00218 0.02565 -0.04077 -0.01607 -1.58636 D35 1.57053 -0.00030 0.00347 -0.00044 0.00397 1.57450 D36 -3.10105 -0.00001 -0.00048 -0.00066 -0.00114 -3.10219 D37 -1.05934 0.00035 -0.00228 0.00279 0.00051 -1.05884 D38 1.11894 -0.00026 -0.00083 -0.00395 -0.00477 1.11416 D39 -0.54929 0.00247 -0.00605 0.01985 0.01376 -0.53553 D40 2.69524 0.00394 -0.01191 0.04947 0.03760 2.73284 D41 2.81759 0.00162 -0.00716 0.01740 0.01024 2.82783 D42 -1.42603 0.00137 -0.00849 0.01550 0.00702 -1.41902 D43 0.75841 0.00191 -0.00585 0.01486 0.00899 0.76740 D44 -0.07608 -0.00084 0.00361 -0.03665 -0.03496 -0.11104 D45 -2.74636 -0.00681 0.04499 -0.12940 -0.08743 -2.83380 D46 2.45136 0.00513 -0.04340 0.10314 0.06547 2.51683 D47 -0.21892 -0.00084 -0.00203 0.01040 0.01300 -0.20592 Item Value Threshold Converged? Maximum Force 0.070696 0.000450 NO RMS Force 0.012718 0.000300 NO Maximum Displacement 0.241759 0.001800 NO RMS Displacement 0.073955 0.001200 NO Predicted change in Energy=-3.571869D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.576443 -1.630123 0.319788 2 6 0 0.989151 -0.499468 1.225934 3 6 0 1.031650 -0.474642 2.723456 4 8 0 1.010281 -1.733001 3.351093 5 6 0 2.693654 -2.635546 0.750916 6 8 0 2.749404 -3.960876 0.346073 7 6 0 -0.282077 -2.265456 3.694521 8 1 0 -0.015514 -3.208941 4.195414 9 1 0 -0.788131 -1.591075 4.395263 10 1 0 -0.871635 -2.447405 2.795302 11 6 0 1.605147 -4.784759 0.042225 12 1 0 2.060474 -5.602897 -0.537170 13 1 0 1.202758 -5.155839 0.989551 14 1 0 0.850333 -4.281829 -0.561743 15 6 0 0.189177 -1.976920 -0.146238 16 1 0 -0.648503 -2.720602 -0.143514 17 6 0 -0.336281 -0.879747 0.536971 18 1 0 -1.325042 -0.629333 0.845897 19 1 0 2.049567 -1.034332 -0.522868 20 1 0 1.383160 0.491676 0.878915 21 8 0 1.102873 0.547536 3.406542 22 8 0 3.670707 -2.265875 1.369162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.563456 0.000000 3 C 2.722050 1.498330 0.000000 4 O 3.085439 2.457306 1.406361 0.000000 5 C 1.563620 2.773771 3.364918 3.226338 0.000000 6 O 2.609394 3.981708 4.555925 4.125303 1.386906 7 C 3.904686 3.290693 2.424017 1.439319 4.201994 8 H 4.477440 4.143478 3.277133 1.985832 4.419608 9 H 4.711924 3.794072 2.711635 2.084399 5.147330 10 H 3.576200 3.117676 2.742162 2.088273 4.114146 11 C 3.166953 4.488245 5.108327 4.540452 2.511217 12 H 4.092871 5.504658 6.163535 5.585481 3.296249 13 H 3.608170 4.667258 4.994928 4.162901 2.937957 14 H 2.887192 4.185847 5.031906 4.672515 2.798420 15 C 1.503980 2.169258 3.346900 3.600699 2.740635 16 H 2.520749 3.080703 4.010830 3.992392 3.460817 17 C 2.066094 1.541445 2.610759 3.234278 3.508434 18 H 3.113999 2.348783 3.017143 3.598309 4.492642 19 H 1.135290 2.113971 3.447902 4.071343 2.145055 20 H 2.202729 1.121620 2.111791 3.346624 3.393125 21 O 3.807166 2.421611 1.231474 2.283089 4.440151 22 O 2.427202 3.214258 3.465148 3.360041 1.213885 6 7 8 9 10 6 O 0.000000 7 C 4.824565 0.000000 8 H 4.798708 1.100960 0.000000 9 H 5.875887 1.096321 1.803987 0.000000 10 H 4.626148 1.090541 1.809197 1.816631 0.000000 11 C 1.442370 4.821594 4.728501 5.905619 4.379167 12 H 1.987706 5.876502 5.695446 6.966934 5.446078 13 H 2.057696 4.227991 3.943622 5.316959 3.859981 14 H 2.129228 4.843955 4.952910 5.873383 4.195240 15 C 3.276159 3.880304 4.517711 4.661463 3.162173 16 H 3.650171 3.882259 4.411966 4.679297 2.959909 17 C 4.364774 3.448659 4.348821 3.949249 2.800753 18 H 5.286787 3.446641 4.425891 3.716345 2.703913 19 H 3.132011 4.973792 5.590677 5.705305 4.641169 20 H 4.687832 4.278134 5.162366 4.627857 4.170713 21 O 5.692391 3.148641 3.998028 3.021113 3.638952 22 O 2.183699 4.586044 4.739757 5.430827 4.764421 11 12 13 14 15 11 C 0.000000 12 H 1.101078 0.000000 13 H 1.094095 1.807323 0.000000 14 H 1.089706 1.791722 1.815106 0.000000 15 C 3.150309 4.099060 3.524611 2.433593 0.000000 16 H 3.061729 3.975066 3.262113 2.204281 1.120168 17 C 4.388967 5.404291 4.567103 3.766880 1.395231 18 H 5.147763 6.173406 5.186489 4.478218 2.256808 19 H 3.818710 4.568600 4.471165 3.462067 2.119286 20 H 5.346971 6.293479 5.651479 5.014554 2.927542 21 O 6.324893 7.368697 6.195184 6.255703 4.453085 22 O 3.517396 4.166854 3.819262 3.968245 3.808016 16 17 18 19 20 16 H 0.000000 17 C 1.987281 0.000000 18 H 2.410403 1.065735 0.000000 19 H 3.204215 2.615230 3.664086 0.000000 20 H 3.935955 2.225805 2.931230 2.176648 0.000000 21 O 5.133316 3.513224 3.719771 4.340368 2.543733 22 O 4.598971 4.320862 5.282952 2.779311 3.616255 21 22 21 O 0.000000 22 O 4.319718 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 0.592255 -0.481393 -0.997815 2 6 0 -0.970057 -0.514170 -1.047825 3 6 0 -1.884284 0.385210 -0.273036 4 8 0 -1.394629 0.820097 0.971538 5 6 0 1.449686 0.746938 -0.549573 6 8 0 2.644252 0.651729 0.148605 7 6 0 -1.713828 0.006511 2.115141 8 1 0 -1.259706 0.579708 2.938144 9 1 0 -2.801485 -0.046844 2.241926 10 1 0 -1.258523 -0.979986 2.021329 11 6 0 2.978674 -0.395484 1.082381 12 1 0 4.073993 -0.302949 1.146306 13 1 0 2.510670 -0.147944 2.039846 14 1 0 2.713308 -1.393846 0.735517 15 6 0 0.601130 -1.853653 -0.382363 16 1 0 0.807017 -2.480044 0.523187 17 6 0 -0.778808 -1.962834 -0.557061 18 1 0 -1.511259 -2.605117 -0.124882 19 1 0 0.865686 -0.626792 -2.090050 20 1 0 -1.304770 -0.464998 -2.117208 21 8 0 -2.989007 0.766050 -0.661720 22 8 0 1.178942 1.872382 -0.915074 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3478830 0.6621233 0.6355604 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.4024876987 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_Cyclobutene_min_PM6_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992222 -0.121058 -0.017775 0.022893 Ang= -14.30 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) = -0.115217001697 A.U. after 13 cycles NFock= 12 Conv=0.71D-08 -V/T= 0.9971 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 0.032445088 -0.027456760 -0.019466793 2 6 -0.004123519 0.009384308 -0.016615893 3 6 -0.004270174 0.028283567 0.026755716 4 8 0.003045543 0.005152771 -0.004400143 5 6 -0.014456898 0.017567196 0.008603075 6 8 -0.001687196 0.010068503 0.002134735 7 6 -0.000070546 0.001048565 0.003241611 8 1 -0.000209085 0.000378297 -0.000195765 9 1 -0.000236396 -0.000092696 -0.000225755 10 1 -0.000275032 0.000153441 -0.000809193 11 6 0.000590918 0.003664642 -0.000827699 12 1 0.000470045 -0.000082800 0.000789575 13 1 -0.000688008 0.000481040 0.000278658 14 1 0.001052611 0.001782904 0.000122254 15 6 -0.057826606 0.033015695 0.066269335 16 1 0.034338909 -0.009468856 -0.030462690 17 6 0.018251196 -0.028992613 0.012899269 18 1 0.001340972 0.010645873 -0.009164716 19 1 0.007691526 -0.007636484 -0.002087542 20 1 -0.000516526 0.001619108 0.001605941 21 8 -0.002185012 -0.044316909 -0.027448370 22 8 -0.012681811 -0.005198793 -0.010995609 ------------------------------------------------------------------- Cartesian Forces: Max 0.066269335 RMS 0.017670909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052136718 RMS 0.008163876 Search for a local minimum. Step number 21 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 20 21 DE= -3.15D-02 DEPred=-3.57D-02 R= 8.81D-01 TightC=F SS= 1.41D+00 RLast= 6.59D-01 DXNew= 1.7401D+00 1.9779D+00 Trust test= 8.81D-01 RLast= 6.59D-01 DXMaxT set to 1.74D+00 ITU= 1 0 0 -1 1 -1 1 1 0 0 0 1 0 1 1 0 1 0 0 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00217 0.00235 0.00245 0.00484 0.00566 Eigenvalues --- 0.00969 0.01213 0.01269 0.01296 0.01297 Eigenvalues --- 0.01726 0.02780 0.03011 0.03517 0.04757 Eigenvalues --- 0.06002 0.06397 0.06918 0.07539 0.09060 Eigenvalues --- 0.09613 0.10006 0.10184 0.10616 0.11071 Eigenvalues --- 0.11083 0.12623 0.14194 0.15328 0.15891 Eigenvalues --- 0.15958 0.15995 0.16000 0.16030 0.16337 Eigenvalues --- 0.17435 0.20450 0.21844 0.23783 0.25083 Eigenvalues --- 0.25811 0.26425 0.33287 0.33355 0.36491 Eigenvalues --- 0.36858 0.37109 0.37227 0.37228 0.37229 Eigenvalues --- 0.37232 0.37255 0.37921 0.39913 0.40835 Eigenvalues --- 0.41213 0.43311 0.53741 0.66764 0.77406 RFO step: Lambda=-3.35750881D-02 EMin= 2.17222251D-03 Quartic linear search produced a step of 0.23082. Iteration 1 RMS(Cart)= 0.07635977 RMS(Int)= 0.01485831 Iteration 2 RMS(Cart)= 0.01035913 RMS(Int)= 0.00223798 Iteration 3 RMS(Cart)= 0.00026282 RMS(Int)= 0.00222478 Iteration 4 RMS(Cart)= 0.00000174 RMS(Int)= 0.00222478 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00222478 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95450 -0.00822 0.00437 -0.00813 -0.00385 2.95066 R2 2.95481 -0.03773 0.04877 -0.16406 -0.11530 2.83952 R3 2.84211 0.00062 -0.02547 -0.04173 -0.06813 2.77398 R4 2.14539 0.00075 -0.00666 0.05060 0.04394 2.18933 R5 2.83143 -0.00336 -0.05018 0.00458 -0.04559 2.78584 R6 2.91291 -0.01113 0.00145 -0.06356 -0.06141 2.85150 R7 2.11956 0.00075 -0.01367 0.01291 -0.00077 2.11879 R8 2.65764 -0.00704 -0.00054 -0.01178 -0.01232 2.64532 R9 2.32715 -0.05214 -0.00311 -0.12295 -0.12606 2.20109 R10 2.71992 0.00064 0.00092 0.00050 0.00142 2.72134 R11 2.62087 -0.01595 0.00106 -0.02098 -0.01992 2.60095 R12 2.29391 -0.01739 -0.00296 0.00543 0.00247 2.29638 R13 2.72568 -0.00455 0.00406 -0.00485 -0.00079 2.72489 R14 2.08051 -0.00046 0.00052 -0.00207 -0.00155 2.07896 R15 2.07175 -0.00009 0.00072 -0.00092 -0.00021 2.07154 R16 2.06082 0.00079 0.00107 0.00211 0.00318 2.06401 R17 2.08073 -0.00016 0.00046 -0.00028 0.00018 2.08092 R18 2.06754 0.00033 0.00082 0.00126 0.00208 2.06962 R19 2.05925 0.00003 0.00078 0.00150 0.00228 2.06152 R20 2.11681 -0.01947 -0.00959 -0.06490 -0.07450 2.04231 R21 2.63660 -0.01649 -0.01678 -0.06876 -0.08521 2.55139 R22 2.01395 -0.00140 -0.00321 -0.00512 -0.00833 2.00562 A1 2.18169 0.00129 0.00152 -0.03612 -0.03434 2.14735 A2 1.57065 -0.00506 -0.00242 -0.03849 -0.04094 1.52971 A3 1.77952 0.00253 -0.00417 0.02427 0.02164 1.80116 A4 2.20958 0.00161 -0.00415 0.05396 0.04840 2.25798 A5 1.81763 -0.00281 -0.00766 0.01405 0.00537 1.82300 A6 1.84982 0.00357 0.02094 -0.02276 -0.00139 1.84844 A7 2.19025 -0.00378 -0.00387 -0.04810 -0.05185 2.13840 A8 1.45608 0.00179 -0.00539 0.01867 0.01170 1.46778 A9 1.90475 0.00057 -0.00140 0.03635 0.03440 1.93915 A10 2.06598 -0.00322 0.00363 -0.03597 -0.03256 2.03342 A11 1.85941 0.00293 -0.00201 0.01699 0.01563 1.87504 A12 1.96251 0.00156 0.01097 0.01571 0.02570 1.98821 A13 2.01616 0.00194 -0.00452 0.00239 -0.00309 2.01308 A14 2.17704 0.00109 -0.00593 0.00081 -0.00605 2.17098 A15 2.08981 -0.00306 0.01041 -0.00451 0.00493 2.09473 A16 2.03883 -0.00267 -0.00052 -0.01225 -0.01277 2.02606 A17 2.16844 -0.00980 0.00624 -0.03159 -0.02555 2.14290 A18 2.11731 0.00547 -0.00572 0.07911 0.07307 2.19038 A19 1.99033 0.00419 -0.00105 -0.05143 -0.05261 1.93772 A20 2.18394 -0.01267 0.00259 -0.00872 -0.00613 2.17781 A21 1.78051 0.00029 0.00019 0.00247 0.00266 1.78317 A22 1.91709 0.00041 -0.00045 0.00113 0.00067 1.91776 A23 1.92878 -0.00066 -0.00033 -0.00495 -0.00528 1.92350 A24 1.92635 0.00003 0.00041 0.00250 0.00291 1.92926 A25 1.94234 0.00014 0.00076 -0.00110 -0.00034 1.94200 A26 1.96073 -0.00018 -0.00053 0.00014 -0.00040 1.96034 A27 1.77952 0.00001 -0.00026 -0.00144 -0.00170 1.77782 A28 1.87874 0.00073 0.00031 0.00337 0.00367 1.88241 A29 1.98520 -0.00335 0.00074 0.00708 0.00781 1.99301 A30 1.93445 0.00049 -0.00066 -0.00135 -0.00202 1.93243 A31 1.91529 0.00153 0.00008 -0.00175 -0.00167 1.91362 A32 1.96241 0.00054 -0.00023 -0.00546 -0.00570 1.95671 A33 2.57199 -0.00536 0.01160 -0.08316 -0.08477 2.48722 A34 1.58512 0.00099 0.01122 0.03723 0.04947 1.63459 A35 1.81239 0.00807 0.02461 0.07739 0.10790 1.92029 A36 1.65995 0.00232 -0.00475 -0.00871 -0.01428 1.64566 A37 2.22715 -0.00151 0.00985 0.00091 0.00884 2.23599 A38 2.31329 0.00046 -0.00088 0.04998 0.04588 2.35917 D1 -0.38459 -0.00137 -0.00020 -0.01679 -0.01731 -0.40190 D2 -2.48516 0.00240 0.00057 0.02805 0.02747 -2.45770 D3 1.85166 0.00016 -0.00922 0.00483 -0.00517 1.84649 D4 2.00127 -0.00328 -0.00753 -0.00581 -0.01317 1.98809 D5 -0.09931 0.00050 -0.00675 0.03903 0.03160 -0.06770 D6 -2.04567 -0.00175 -0.01654 0.01581 -0.00104 -2.04671 D7 -2.42577 -0.00058 0.01315 -0.03611 -0.02294 -2.44870 D8 1.75685 0.00319 0.01393 0.00873 0.02184 1.77869 D9 -0.18952 0.00095 0.00414 -0.01448 -0.01080 -0.20031 D10 2.52534 -0.00191 0.00508 0.01270 0.01683 2.54217 D11 -0.75183 -0.00286 -0.00046 -0.02795 -0.03002 -0.78186 D12 0.40789 0.00338 0.01283 0.05940 0.07392 0.48181 D13 -2.86928 0.00242 0.00728 0.01874 0.02707 -2.84221 D14 -1.73444 -0.00018 -0.00677 0.03619 0.02966 -1.70478 D15 1.27158 -0.00113 -0.01231 -0.00446 -0.01719 1.25439 D16 -1.94658 -0.01394 -0.06137 -0.19587 -0.25242 -2.19900 D17 0.10904 -0.00026 0.00788 -0.04213 -0.03360 0.07543 D18 0.41995 -0.01621 -0.06506 -0.24848 -0.31117 0.10878 D19 2.47557 -0.00252 0.00420 -0.09474 -0.09235 2.38322 D20 2.54860 -0.01532 -0.05773 -0.20844 -0.26309 2.28551 D21 -1.67897 -0.00164 0.01153 -0.05469 -0.04427 -1.72324 D22 -0.53308 0.00189 0.00230 0.04981 0.05128 -0.48180 D23 2.58815 0.00015 -0.00260 -0.02609 -0.02931 2.55885 D24 1.26501 -0.00104 -0.00504 0.01097 0.00670 1.27171 D25 -1.89694 -0.00279 -0.00994 -0.06494 -0.07388 -1.97082 D26 -2.78757 0.00124 0.01087 0.01969 0.03028 -2.75729 D27 0.33366 -0.00050 0.00597 -0.05621 -0.05030 0.28336 D28 0.10750 0.00018 0.00709 -0.04113 -0.03374 0.07377 D29 2.86120 0.00335 0.01450 0.06455 0.08037 2.94157 D30 -2.10929 0.00439 0.01377 0.01343 0.02701 -2.08228 D31 0.64441 0.00756 0.02118 0.11911 0.14111 0.78552 D32 1.99285 0.00153 0.00379 0.00582 0.00944 2.00229 D33 -1.53663 0.00470 0.01121 0.11150 0.12355 -1.41309 D34 -1.58636 -0.00327 -0.00371 -0.09695 -0.10092 -1.68728 D35 1.57450 -0.00167 0.00092 -0.02517 -0.02400 1.55050 D36 -3.10219 -0.00009 -0.00026 0.00018 -0.00009 -3.10228 D37 -1.05884 0.00027 0.00012 0.00479 0.00490 -1.05393 D38 1.11416 -0.00012 -0.00110 0.00231 0.00122 1.11538 D39 -0.53553 0.00333 0.00318 -0.01225 -0.00792 -0.54346 D40 2.73284 0.00403 0.00868 0.01668 0.02420 2.75704 D41 2.82783 0.00074 0.00236 0.03230 0.03466 2.86250 D42 -1.41902 0.00158 0.00162 0.03145 0.03306 -1.38595 D43 0.76740 0.00049 0.00208 0.03190 0.03399 0.80139 D44 -0.11104 0.00012 -0.00807 0.04087 0.03283 -0.07822 D45 -2.83380 -0.00263 -0.02018 -0.05417 -0.07948 -2.91328 D46 2.51683 -0.00165 0.01511 0.00254 0.02990 2.54673 D47 -0.20592 -0.00440 0.00300 -0.09250 -0.08241 -0.28833 Item Value Threshold Converged? Maximum Force 0.052137 0.000450 NO RMS Force 0.008164 0.000300 NO Maximum Displacement 0.238579 0.001800 NO RMS Displacement 0.082133 0.001200 NO Predicted change in Energy=-2.339061D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.569247 -1.639529 0.315452 2 6 0 0.970770 -0.492869 1.190112 3 6 0 1.008214 -0.518071 2.663624 4 8 0 1.034215 -1.793225 3.240569 5 6 0 2.636015 -2.575215 0.809747 6 8 0 2.701019 -3.897192 0.432216 7 6 0 -0.235285 -2.319535 3.670884 8 1 0 0.052010 -3.284541 4.114199 9 1 0 -0.672976 -1.662154 4.431117 10 1 0 -0.896383 -2.458923 2.812701 11 6 0 1.560141 -4.716541 0.106198 12 1 0 2.032025 -5.565483 -0.412656 13 1 0 1.101701 -5.042973 1.045735 14 1 0 0.839575 -4.236010 -0.557095 15 6 0 0.200492 -1.936711 -0.123876 16 1 0 -0.522252 -2.737001 -0.195920 17 6 0 -0.332867 -0.890711 0.542672 18 1 0 -1.315174 -0.589669 0.808875 19 1 0 2.067801 -1.070331 -0.561862 20 1 0 1.354693 0.507978 0.861434 21 8 0 1.113596 0.427678 3.335288 22 8 0 3.631019 -2.248428 1.426079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.561420 0.000000 3 C 2.662017 1.474203 0.000000 4 O 2.977615 2.428853 1.399842 0.000000 5 C 1.502608 2.693304 3.212232 3.014327 0.000000 6 O 2.528159 3.893274 4.388990 3.884812 1.376365 7 C 3.870098 3.308399 2.409592 1.440071 4.061507 8 H 4.408917 4.145822 3.266780 1.987959 4.254366 9 H 4.686872 3.817492 2.694319 2.085447 4.989732 10 H 3.603746 3.159814 2.723347 2.086489 4.062411 11 C 3.084133 4.400186 4.946938 4.318178 2.497552 12 H 4.019629 5.424623 5.999004 5.345242 3.286453 13 H 3.512171 4.554276 4.806354 3.922080 2.915414 14 H 2.834691 4.132922 4.921843 4.519661 2.802445 15 C 1.467929 2.098707 3.230342 3.469175 2.685352 16 H 2.416674 3.030896 3.929754 3.888800 3.318463 17 C 2.056792 1.508949 2.536887 3.156279 3.423908 18 H 3.108948 2.319537 2.973777 3.589055 4.422024 19 H 1.158543 2.146241 3.439691 4.006165 2.113966 20 H 2.226189 1.121214 2.102549 3.325436 3.339242 21 O 3.687868 2.338715 1.164766 2.224338 4.208739 22 O 2.419743 3.196028 3.377093 3.200465 1.215190 6 7 8 9 10 6 O 0.000000 7 C 4.647564 0.000000 8 H 4.577073 1.100138 0.000000 9 H 5.689504 1.096211 1.805044 0.000000 10 H 4.547156 1.092226 1.809694 1.817697 0.000000 11 C 1.441951 4.655768 4.515435 5.746392 4.296103 12 H 1.986090 5.687896 5.442019 6.783447 5.350627 13 H 2.060834 4.011988 3.689093 5.102963 3.713734 14 H 2.135066 4.764872 4.831826 5.813330 4.186539 15 C 3.225734 3.838835 4.449716 4.646105 3.177943 16 H 3.482826 3.899846 4.382546 4.752630 3.044520 17 C 4.272657 3.440461 4.316754 3.978794 2.816003 18 H 5.216454 3.514212 4.478470 3.831876 2.772150 19 H 3.062727 4.978037 5.552629 5.726426 4.701303 20 H 4.626267 4.291371 5.163397 4.643657 4.204437 21 O 5.445387 3.078844 3.938812 2.959743 3.556062 22 O 2.138010 4.471298 4.594435 5.281889 4.739662 11 12 13 14 15 11 C 0.000000 12 H 1.101175 0.000000 13 H 1.095196 1.807048 0.000000 14 H 1.090911 1.791731 1.813551 0.000000 15 C 3.103069 4.075033 3.439336 2.425465 0.000000 16 H 2.888982 3.817279 3.081629 2.057194 1.080747 17 C 4.290801 5.325304 4.421803 3.711487 1.350139 18 H 5.078609 6.120017 5.072406 4.450238 2.231992 19 H 3.741507 4.497770 4.393131 3.395598 2.104588 20 H 5.282821 6.242516 5.559769 4.978252 2.877416 21 O 6.090108 7.128013 5.930448 6.080766 4.288345 22 O 3.481695 4.115894 3.788349 3.959245 3.777306 16 17 18 19 20 16 H 0.000000 17 C 1.997542 0.000000 18 H 2.499874 1.061328 0.000000 19 H 3.101625 2.648673 3.681641 0.000000 20 H 3.894973 2.214904 2.887176 2.241730 0.000000 21 O 5.016036 3.410148 3.649203 4.282793 2.486871 22 O 4.485448 4.282079 5.253308 2.789887 3.619151 21 22 21 O 0.000000 22 O 4.140536 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 0.587873 -0.725597 -0.843000 2 6 0 -0.971491 -0.789312 -0.891547 3 6 0 -1.825860 0.278656 -0.341299 4 8 0 -1.264562 1.013100 0.709936 5 6 0 1.351566 0.562415 -0.717974 6 8 0 2.534601 0.662697 -0.021734 7 6 0 -1.630526 0.597108 2.039156 8 1 0 -1.109010 1.336223 2.665282 9 1 0 -2.715771 0.679556 2.170015 10 1 0 -1.265090 -0.413920 2.232122 11 6 0 2.878437 -0.128150 1.133930 12 1 0 3.966360 0.028805 1.200068 13 1 0 2.370758 0.306660 2.001488 14 1 0 2.667456 -1.192986 1.025785 15 6 0 0.546123 -1.875651 0.068290 16 1 0 0.881221 -2.213401 1.038675 17 6 0 -0.792628 -2.017788 -0.033769 18 1 0 -1.534724 -2.559465 0.497546 19 1 0 0.902174 -1.149086 -1.874549 20 1 0 -1.334474 -1.008573 -1.929472 21 8 0 -2.856542 0.590842 -0.785048 22 8 0 1.125269 1.580373 -1.341864 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3656552 0.7091514 0.6785681 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 433.4858910074 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_Cyclobutene_min_PM6_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991759 0.128026 -0.003649 0.003173 Ang= 14.72 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) = -0.132921013633 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 0.9967 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 0.044155373 0.005600043 -0.024423524 2 6 0.007747985 0.016937671 -0.023210549 3 6 0.000656964 -0.045292248 -0.015795856 4 8 -0.002975465 -0.010713873 -0.000398175 5 6 0.007448862 0.000675626 0.011339056 6 8 -0.006843443 -0.006403886 -0.003431761 7 6 0.000610499 -0.000577300 0.003251896 8 1 -0.000477853 0.000204255 0.000124491 9 1 -0.000146993 -0.000258840 -0.000185234 10 1 -0.000087470 0.000132411 -0.000113386 11 6 0.000965060 0.000430146 -0.000880663 12 1 0.000098214 -0.000221406 0.000793301 13 1 -0.000233305 0.000703536 -0.000143997 14 1 0.002041509 0.001824010 0.000342947 15 6 -0.054004642 -0.014855341 0.031271062 16 1 0.018710942 -0.015791264 -0.030353342 17 6 -0.012409601 0.007261688 0.017895876 18 1 -0.002381145 0.008565994 -0.007123899 19 1 0.003851680 -0.009051139 0.004483107 20 1 0.000282402 0.001155702 0.000000010 21 8 0.003111285 0.054243871 0.042119405 22 8 -0.010120857 0.005430346 -0.005560764 ------------------------------------------------------------------- Cartesian Forces: Max 0.054243871 RMS 0.016281073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068613840 RMS 0.009296432 Search for a local minimum. Step number 22 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 21 22 DE= -1.77D-02 DEPred=-2.34D-02 R= 7.57D-01 TightC=F SS= 1.41D+00 RLast= 6.62D-01 DXNew= 2.9265D+00 1.9875D+00 Trust test= 7.57D-01 RLast= 6.62D-01 DXMaxT set to 1.99D+00 ITU= 1 1 0 0 -1 1 -1 1 1 0 0 0 1 0 1 1 0 1 0 0 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00218 0.00235 0.00236 0.00386 0.00583 Eigenvalues --- 0.00928 0.01199 0.01248 0.01294 0.01298 Eigenvalues --- 0.01407 0.02492 0.03057 0.03539 0.05206 Eigenvalues --- 0.05897 0.06653 0.07149 0.08132 0.09410 Eigenvalues --- 0.09864 0.09981 0.10213 0.10525 0.11065 Eigenvalues --- 0.11072 0.13528 0.14574 0.15389 0.15948 Eigenvalues --- 0.15971 0.15996 0.16000 0.16037 0.16310 Eigenvalues --- 0.18565 0.20698 0.21804 0.23505 0.25083 Eigenvalues --- 0.25769 0.28031 0.30858 0.33794 0.36836 Eigenvalues --- 0.37002 0.37211 0.37226 0.37228 0.37229 Eigenvalues --- 0.37232 0.37618 0.39119 0.40701 0.40872 Eigenvalues --- 0.41548 0.51116 0.61073 0.68655 0.93643 RFO step: Lambda=-2.83697035D-02 EMin= 2.17872692D-03 Quartic linear search produced a step of -0.02527. Iteration 1 RMS(Cart)= 0.04614448 RMS(Int)= 0.02031071 Iteration 2 RMS(Cart)= 0.01370080 RMS(Int)= 0.00278670 Iteration 3 RMS(Cart)= 0.00056510 RMS(Int)= 0.00274366 Iteration 4 RMS(Cart)= 0.00000301 RMS(Int)= 0.00274366 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00274366 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95066 0.01045 0.00010 0.03593 0.03592 2.98657 R2 2.83952 -0.00543 0.00291 -0.01759 -0.01468 2.82484 R3 2.77398 0.03024 0.00172 0.07622 0.07805 2.85203 R4 2.18933 -0.00618 -0.00111 -0.03611 -0.03722 2.15211 R5 2.78584 0.02905 0.00115 0.04293 0.04408 2.82992 R6 2.85150 0.01571 0.00155 0.03497 0.03597 2.88747 R7 2.11879 0.00113 0.00002 -0.00960 -0.00958 2.10921 R8 2.64532 0.01126 0.00031 0.00641 0.00672 2.65204 R9 2.20109 0.06861 0.00319 0.04808 0.05127 2.25236 R10 2.72134 0.00119 -0.00004 0.00227 0.00224 2.72358 R11 2.60095 0.00425 0.00050 0.00586 0.00636 2.60731 R12 2.29638 -0.00965 -0.00006 -0.01535 -0.01541 2.28096 R13 2.72489 -0.00385 0.00002 -0.00613 -0.00611 2.71878 R14 2.07896 -0.00025 0.00004 -0.00161 -0.00157 2.07739 R15 2.07154 -0.00022 0.00001 -0.00067 -0.00066 2.07087 R16 2.06401 0.00013 -0.00008 0.00107 0.00099 2.06499 R17 2.08092 -0.00016 0.00000 -0.00099 -0.00099 2.07992 R18 2.06962 -0.00024 -0.00005 -0.00080 -0.00085 2.06877 R19 2.06152 -0.00075 -0.00006 -0.00298 -0.00303 2.05849 R20 2.04231 0.00120 0.00188 -0.03587 -0.03399 2.00833 R21 2.55139 0.02447 0.00215 0.00123 0.00401 2.55541 R22 2.00562 0.00285 0.00021 0.00343 0.00364 2.00926 A1 2.14735 0.00031 0.00087 -0.01019 -0.01243 2.13493 A2 1.52971 0.00172 0.00103 -0.01851 -0.01634 1.51337 A3 1.80116 0.00057 -0.00055 0.01593 0.01761 1.81877 A4 2.25798 -0.00364 -0.00122 -0.00679 -0.00857 2.24941 A5 1.82300 -0.00131 -0.00014 -0.00823 -0.00840 1.81459 A6 1.84844 0.00372 0.00004 0.03883 0.03917 1.88760 A7 2.13840 -0.00264 0.00131 -0.02702 -0.02453 2.11387 A8 1.46778 0.00429 -0.00030 0.00848 0.00756 1.47534 A9 1.93915 -0.00160 -0.00087 0.00431 0.00202 1.94117 A10 2.03342 -0.00366 0.00082 -0.03325 -0.03260 2.00082 A11 1.87504 0.00307 -0.00040 0.01945 0.01942 1.89446 A12 1.98821 0.00029 -0.00065 0.02707 0.02632 2.01453 A13 2.01308 -0.00436 0.00008 -0.00756 -0.00808 2.00499 A14 2.17098 0.00536 0.00015 0.01463 0.01419 2.18517 A15 2.09473 -0.00083 -0.00012 -0.00151 -0.00224 2.09249 A16 2.02606 0.00279 0.00032 -0.00135 -0.00102 2.02504 A17 2.14290 -0.00499 0.00065 0.01329 0.01388 2.15678 A18 2.19038 -0.00687 -0.00185 -0.02898 -0.03090 2.15947 A19 1.93772 0.01179 0.00133 0.01870 0.01999 1.95770 A20 2.17781 -0.00504 0.00015 -0.00044 -0.00029 2.17753 A21 1.78317 0.00075 -0.00007 0.00330 0.00323 1.78640 A22 1.91776 0.00028 -0.00002 0.00192 0.00190 1.91966 A23 1.92350 -0.00028 0.00013 -0.00431 -0.00418 1.91933 A24 1.92926 -0.00033 -0.00007 -0.00011 -0.00018 1.92907 A25 1.94200 -0.00007 0.00001 0.00152 0.00153 1.94353 A26 1.96034 -0.00026 0.00001 -0.00187 -0.00186 1.95848 A27 1.77782 0.00075 0.00004 0.00044 0.00048 1.77830 A28 1.88241 0.00054 -0.00009 0.00142 0.00132 1.88373 A29 1.99301 -0.00429 -0.00020 -0.01219 -0.01240 1.98061 A30 1.93243 0.00043 0.00005 0.00192 0.00197 1.93440 A31 1.91362 0.00150 0.00004 0.00704 0.00708 1.92071 A32 1.95671 0.00106 0.00014 0.00136 0.00149 1.95820 A33 2.48722 -0.00590 0.00214 -0.03455 -0.04971 2.43750 A34 1.63459 -0.00734 -0.00125 0.00402 0.00136 1.63595 A35 1.92029 0.01674 -0.00273 0.16992 0.16825 2.08854 A36 1.64566 0.00118 0.00036 0.00592 0.00710 1.65277 A37 2.23599 -0.00063 -0.00022 0.01254 0.01151 2.24750 A38 2.35917 0.00000 -0.00116 0.00909 0.00441 2.36358 D1 -0.40190 -0.00004 0.00044 -0.00751 -0.00707 -0.40897 D2 -2.45770 0.00209 -0.00069 0.03287 0.03190 -2.42579 D3 1.84649 0.00026 0.00013 0.00039 0.00063 1.84712 D4 1.98809 -0.00320 0.00033 -0.03997 -0.04007 1.94802 D5 -0.06770 -0.00107 -0.00080 0.00041 -0.00110 -0.06881 D6 -2.04671 -0.00290 0.00003 -0.03207 -0.03238 -2.07908 D7 -2.44870 0.00103 0.00058 -0.00399 -0.00327 -2.45198 D8 1.77869 0.00316 -0.00055 0.03638 0.03570 1.81438 D9 -0.20031 0.00133 0.00027 0.00391 0.00442 -0.19589 D10 2.54217 -0.00061 -0.00043 -0.02819 -0.02924 2.51293 D11 -0.78186 0.00009 0.00076 -0.00391 -0.00391 -0.78577 D12 0.48181 0.00026 -0.00187 0.02511 0.02361 0.50542 D13 -2.84221 0.00097 -0.00068 0.04940 0.04894 -2.79327 D14 -1.70478 -0.00077 -0.00075 -0.02014 -0.02042 -1.72520 D15 1.25439 -0.00007 0.00043 0.00415 0.00491 1.25929 D16 -2.19900 -0.01310 0.00638 -0.31014 -0.29705 -2.49605 D17 0.07543 0.00088 0.00085 0.00052 0.00214 0.07758 D18 0.10878 -0.01331 0.00786 -0.34958 -0.33740 -0.22862 D19 2.38322 0.00067 0.00233 -0.03891 -0.03821 2.34500 D20 2.28551 -0.01427 0.00665 -0.32240 -0.31141 1.97410 D21 -1.72324 -0.00029 0.00112 -0.01173 -0.01222 -1.73546 D22 -0.48180 -0.00223 -0.00130 -0.03239 -0.03448 -0.51629 D23 2.55885 -0.00038 0.00074 0.03127 0.03138 2.59022 D24 1.27171 -0.00084 -0.00017 -0.06252 -0.06222 1.20950 D25 -1.97082 0.00101 0.00187 0.00113 0.00364 -1.96718 D26 -2.75729 -0.00066 -0.00077 -0.03463 -0.03533 -2.79262 D27 0.28336 0.00119 0.00127 0.02902 0.03053 0.31389 D28 0.07377 0.00128 0.00085 0.00153 0.00318 0.07694 D29 2.94157 0.00305 -0.00203 0.08903 0.09070 3.03228 D30 -2.08228 0.00276 -0.00068 0.03461 0.03311 -2.04918 D31 0.78552 0.00453 -0.00357 0.12211 0.12064 0.90616 D32 2.00229 0.00140 -0.00024 0.01144 0.01060 2.01290 D33 -1.41309 0.00317 -0.00312 0.09894 0.09813 -1.31496 D34 -1.68728 -0.00178 0.00255 -0.03003 -0.02773 -1.71501 D35 1.55050 -0.00394 0.00061 -0.09172 -0.09086 1.45964 D36 -3.10228 0.00007 0.00000 -0.00040 -0.00041 -3.10269 D37 -1.05393 0.00020 -0.00012 0.00201 0.00189 -1.05205 D38 1.11538 -0.00013 -0.00003 -0.00201 -0.00203 1.11335 D39 -0.54346 0.00287 0.00020 0.05616 0.05661 -0.48685 D40 2.75704 0.00377 -0.00061 0.03953 0.03868 2.79571 D41 2.86250 0.00077 -0.00088 0.02608 0.02520 2.88770 D42 -1.38595 0.00182 -0.00084 0.02901 0.02816 -1.35779 D43 0.80139 0.00056 -0.00086 0.02321 0.02236 0.82374 D44 -0.07822 -0.00077 -0.00083 -0.00051 -0.00217 -0.08038 D45 -2.91328 -0.00261 0.00201 -0.09934 -0.10151 -3.01479 D46 2.54673 -0.00187 -0.00076 0.08848 0.10215 2.64889 D47 -0.28833 -0.00371 0.00208 -0.01035 0.00281 -0.28552 Item Value Threshold Converged? Maximum Force 0.068614 0.000450 NO RMS Force 0.009296 0.000300 NO Maximum Displacement 0.199432 0.001800 NO RMS Displacement 0.052701 0.001200 NO Predicted change in Energy=-2.037773D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.574531 -1.637390 0.287822 2 6 0 0.979726 -0.477153 1.181021 3 6 0 1.043351 -0.541157 2.675830 4 8 0 1.027870 -1.837827 3.212431 5 6 0 2.640310 -2.561107 0.783213 6 8 0 2.704975 -3.898922 0.451965 7 6 0 -0.249284 -2.312648 3.682152 8 1 0 0.001586 -3.305248 4.082504 9 1 0 -0.621563 -1.659547 4.479508 10 1 0 -0.950305 -2.385916 2.847107 11 6 0 1.570294 -4.715786 0.112647 12 1 0 2.052014 -5.598171 -0.335426 13 1 0 1.056939 -4.982360 1.042093 14 1 0 0.900077 -4.249660 -0.608549 15 6 0 0.149774 -1.954129 -0.096256 16 1 0 -0.465871 -2.795757 -0.301455 17 6 0 -0.360349 -0.901177 0.581740 18 1 0 -1.336945 -0.558588 0.825469 19 1 0 2.065018 -1.094717 -0.585050 20 1 0 1.357648 0.520197 0.852008 21 8 0 1.137665 0.400462 3.400451 22 8 0 3.620133 -2.192856 1.384267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.580426 0.000000 3 C 2.680758 1.497531 0.000000 4 O 2.982005 2.445481 1.403400 0.000000 5 C 1.494841 2.694189 3.195696 3.004031 0.000000 6 O 2.533649 3.900834 4.356737 3.831575 1.379730 7 C 3.912000 3.336938 2.412834 1.441255 4.100650 8 H 4.433454 4.168150 3.271728 1.990882 4.289747 9 H 4.732182 3.852557 2.697404 2.087557 5.011509 10 H 3.672196 3.185002 2.721606 2.084956 4.145222 11 C 3.083379 4.410918 4.926977 4.264450 2.497445 12 H 4.037848 5.447406 5.971470 5.270327 3.289559 13 H 3.467802 4.508010 4.732184 3.820904 2.904574 14 H 2.842943 4.176208 4.955872 4.520305 2.795822 15 C 1.509229 2.121725 3.237196 3.425200 2.710103 16 H 2.419152 3.108602 4.028052 3.936533 3.298473 17 C 2.090970 1.527983 2.546606 3.118493 3.435100 18 H 3.151122 2.345211 3.014955 3.595329 4.453136 19 H 1.138849 2.162927 3.461730 4.006090 2.086481 20 H 2.240653 1.116146 2.133444 3.352704 3.338321 21 O 3.745951 2.391865 1.191896 2.248853 4.228329 22 O 2.386466 3.155423 3.322055 3.191874 1.207033 6 7 8 9 10 6 O 0.000000 7 C 4.655966 0.000000 8 H 4.565257 1.099306 0.000000 9 H 5.683463 1.095860 1.803956 0.000000 10 H 4.624604 1.092748 1.810380 1.816704 0.000000 11 C 1.438716 4.671970 4.495579 5.763185 4.388506 12 H 1.983378 5.677285 5.383294 6.770846 5.427800 13 H 2.058667 3.975361 3.629129 5.066979 3.745481 14 H 2.122584 4.845942 4.868797 5.908671 4.340393 15 C 3.257579 3.816301 4.394260 4.649662 3.171751 16 H 3.440767 4.018635 4.438153 4.916586 3.211867 17 C 4.289467 3.408392 4.262148 3.979441 2.772073 18 H 5.256848 3.524255 4.465880 3.882768 2.752388 19 H 3.057533 5.004834 5.561498 5.760773 4.747533 20 H 4.637234 4.314737 5.187392 4.671971 4.213379 21 O 5.443779 3.060057 3.935499 2.915971 3.525579 22 O 2.148805 4.501890 4.648847 5.277966 4.802716 11 12 13 14 15 11 C 0.000000 12 H 1.100648 0.000000 13 H 1.094744 1.807472 0.000000 14 H 1.089306 1.794446 1.812753 0.000000 15 C 3.112598 4.117616 3.359906 2.468777 0.000000 16 H 2.829127 3.767549 2.984176 2.018404 1.062761 17 C 4.301008 5.359332 4.344731 3.770650 1.352262 18 H 5.122738 6.183051 5.034617 4.548042 2.237732 19 H 3.720708 4.510385 4.333311 3.363228 2.155381 20 H 5.292201 6.271090 5.514045 5.009405 2.912123 21 O 6.096951 7.125756 5.877341 6.144279 4.329780 22 O 3.490563 4.124622 3.803733 3.949742 3.780520 16 17 18 19 20 16 H 0.000000 17 C 2.092989 0.000000 18 H 2.652103 1.063255 0.000000 19 H 3.062574 2.698381 3.721606 0.000000 20 H 3.956166 2.246077 2.902639 2.274524 0.000000 21 O 5.146965 3.447236 3.697838 4.356577 2.560720 22 O 4.461006 4.261070 5.249353 2.739069 3.572505 21 22 21 O 0.000000 22 O 4.117395 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 0.618569 -0.619459 -0.946545 2 6 0 -0.959178 -0.675323 -1.019617 3 6 0 -1.802944 0.343773 -0.318117 4 8 0 -1.231992 0.883634 0.844680 5 6 0 1.360858 0.644504 -0.653367 6 8 0 2.520281 0.692876 0.092994 7 6 0 -1.667421 0.304560 2.090589 8 1 0 -1.125285 0.907930 2.832551 9 1 0 -2.749397 0.434478 2.206163 10 1 0 -1.370086 -0.745889 2.137979 11 6 0 2.870687 -0.245286 1.125937 12 1 0 3.940508 -0.032118 1.272454 13 1 0 2.296444 0.010280 2.022261 14 1 0 2.733951 -1.285306 0.832254 15 6 0 0.538525 -1.883305 -0.125534 16 1 0 1.019368 -2.342471 0.703572 17 6 0 -0.801245 -1.997044 -0.269388 18 1 0 -1.555857 -2.626407 0.136784 19 1 0 0.957147 -0.899723 -1.997162 20 1 0 -1.311903 -0.762548 -2.074965 21 8 0 -2.866416 0.730516 -0.692380 22 8 0 1.105376 1.706381 -1.167250 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3561909 0.7075426 0.6797549 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 432.7606951167 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_Cyclobutene_min_PM6_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997987 -0.063364 0.002201 -0.001379 Ang= -7.27 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) = -0.154619887046 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9961 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 0.006407682 0.008049361 -0.020305936 2 6 0.002217350 0.002912557 -0.012862948 3 6 -0.001028473 -0.009196364 -0.000948460 4 8 -0.001027499 -0.004165417 -0.004005371 5 6 -0.001778187 -0.004825814 0.008738979 6 8 -0.002485460 -0.002303531 -0.001956477 7 6 0.000411121 0.000490482 0.003190746 8 1 -0.000018728 0.000195363 0.000041417 9 1 -0.000111269 0.000030305 -0.000012850 10 1 -0.000074934 -0.000019260 0.000020182 11 6 -0.000080978 0.000913993 -0.000170693 12 1 0.000034815 -0.000384620 0.000572107 13 1 -0.000674989 0.000236701 -0.000041262 14 1 0.000856037 0.001506528 -0.000560192 15 6 -0.020364725 0.001267145 0.035112657 16 1 0.012216668 -0.009221317 -0.022843407 17 6 0.002184820 -0.001006196 0.011600267 18 1 0.000090470 0.005873333 -0.004763070 19 1 0.001622466 -0.005205056 -0.000778578 20 1 -0.001311695 0.000104001 0.000860968 21 8 0.000101511 0.010081343 0.008506360 22 8 0.002813996 0.004666462 0.000605561 ------------------------------------------------------------------- Cartesian Forces: Max 0.035112657 RMS 0.007579591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013143965 RMS 0.003311966 Search for a local minimum. Step number 23 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 22 23 DE= -2.17D-02 DEPred=-2.04D-02 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 6.66D-01 DXNew= 3.3426D+00 1.9968D+00 Trust test= 1.06D+00 RLast= 6.66D-01 DXMaxT set to 2.00D+00 ITU= 1 1 1 0 0 -1 1 -1 1 1 0 0 0 1 0 1 1 0 1 0 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00216 0.00235 0.00240 0.00312 0.00565 Eigenvalues --- 0.00888 0.01164 0.01173 0.01292 0.01297 Eigenvalues --- 0.01405 0.02415 0.03095 0.03491 0.05302 Eigenvalues --- 0.05619 0.06641 0.07161 0.08664 0.09480 Eigenvalues --- 0.09647 0.10024 0.10235 0.10539 0.11050 Eigenvalues --- 0.11080 0.14107 0.14759 0.15456 0.15949 Eigenvalues --- 0.15995 0.15996 0.16000 0.16063 0.16442 Eigenvalues --- 0.18447 0.20738 0.21761 0.23557 0.25084 Eigenvalues --- 0.25950 0.28777 0.31003 0.33537 0.36829 Eigenvalues --- 0.37009 0.37216 0.37226 0.37228 0.37230 Eigenvalues --- 0.37232 0.37578 0.38856 0.40664 0.40864 Eigenvalues --- 0.41605 0.53272 0.60881 0.64953 0.88251 RFO step: Lambda=-2.01365027D-02 EMin= 2.15936978D-03 Quartic linear search produced a step of 1.19500. Iteration 1 RMS(Cart)= 0.12681356 RMS(Int)= 0.06955435 Iteration 2 RMS(Cart)= 0.04309202 RMS(Int)= 0.03254667 Iteration 3 RMS(Cart)= 0.02986021 RMS(Int)= 0.02046866 Iteration 4 RMS(Cart)= 0.00430496 RMS(Int)= 0.02030385 Iteration 5 RMS(Cart)= 0.00061553 RMS(Int)= 0.02030066 Iteration 6 RMS(Cart)= 0.00008280 RMS(Int)= 0.02030059 Iteration 7 RMS(Cart)= 0.00001330 RMS(Int)= 0.02030059 Iteration 8 RMS(Cart)= 0.00000178 RMS(Int)= 0.02030059 Iteration 9 RMS(Cart)= 0.00000029 RMS(Int)= 0.02030059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98657 -0.00184 0.04292 -0.04368 -0.00441 2.98216 R2 2.82484 0.00156 -0.01754 0.06663 0.04909 2.87393 R3 2.85203 0.00165 0.09326 -0.07503 0.02117 2.87320 R4 2.15211 -0.00118 -0.04447 0.00800 -0.03648 2.11564 R5 2.82992 0.00682 0.05268 0.01788 0.07056 2.90048 R6 2.88747 -0.00061 0.04298 -0.03311 0.00420 2.89167 R7 2.10921 -0.00060 -0.01144 -0.00113 -0.01257 2.09664 R8 2.65204 0.00292 0.00803 -0.00194 0.00609 2.65814 R9 2.25236 0.01314 0.06127 -0.05324 0.00803 2.26038 R10 2.72358 0.00064 0.00267 0.00116 0.00384 2.72741 R11 2.60731 0.00044 0.00760 -0.00516 0.00244 2.60976 R12 2.28096 0.00401 -0.01842 0.02281 0.00439 2.28535 R13 2.71878 -0.00135 -0.00730 0.00158 -0.00573 2.71305 R14 2.07739 -0.00017 -0.00188 -0.00016 -0.00204 2.07534 R15 2.07087 0.00005 -0.00079 0.00131 0.00052 2.07140 R16 2.06499 0.00003 0.00118 0.00140 0.00258 2.06757 R17 2.07992 0.00009 -0.00119 0.00161 0.00042 2.08035 R18 2.06877 0.00022 -0.00102 0.00260 0.00158 2.07035 R19 2.05849 0.00049 -0.00362 0.00484 0.00122 2.05970 R20 2.00833 0.00464 -0.04062 0.00057 -0.04005 1.96828 R21 2.55541 0.00615 0.00480 -0.03978 -0.02753 2.52788 R22 2.00926 0.00072 0.00435 -0.00280 0.00155 2.01081 A1 2.13493 -0.00052 -0.01485 -0.02990 -0.07634 2.05859 A2 1.51337 0.00102 -0.01953 -0.00965 -0.02114 1.49222 A3 1.81877 0.00063 0.02105 0.02811 0.07404 1.89282 A4 2.24941 -0.00264 -0.01024 -0.00176 -0.01194 2.23748 A5 1.81459 0.00081 -0.01004 0.02470 0.01505 1.82964 A6 1.88760 0.00128 0.04681 -0.00933 0.03596 1.92357 A7 2.11387 -0.00178 -0.02932 -0.02289 -0.04653 2.06734 A8 1.47534 0.00174 0.00903 0.00910 0.01448 1.48982 A9 1.94117 -0.00015 0.00242 0.01974 0.01670 1.95787 A10 2.00082 -0.00167 -0.03896 -0.01482 -0.05670 1.94412 A11 1.89446 0.00153 0.02321 0.00651 0.03086 1.92532 A12 2.01453 0.00014 0.03145 0.00198 0.03562 2.05015 A13 2.00499 -0.00143 -0.00966 -0.00686 -0.01734 1.98766 A14 2.18517 0.00130 0.01695 -0.00924 0.00690 2.19207 A15 2.09249 0.00011 -0.00268 0.01439 0.01089 2.10338 A16 2.02504 0.00102 -0.00122 0.00047 -0.00075 2.02429 A17 2.15678 -0.00723 0.01659 -0.04465 -0.02820 2.12858 A18 2.15947 -0.00019 -0.03693 0.02814 -0.00893 2.15054 A19 1.95770 0.00734 0.02388 0.01096 0.03473 1.99243 A20 2.17753 -0.00706 -0.00034 -0.02491 -0.02525 2.15227 A21 1.78640 -0.00001 0.00386 -0.00387 -0.00001 1.78639 A22 1.91966 0.00007 0.00227 0.00000 0.00226 1.92192 A23 1.91933 0.00010 -0.00499 0.00182 -0.00318 1.91615 A24 1.92907 -0.00006 -0.00022 0.00077 0.00055 1.92962 A25 1.94353 0.00002 0.00182 0.00046 0.00228 1.94581 A26 1.95848 -0.00011 -0.00222 0.00049 -0.00173 1.95674 A27 1.77830 0.00054 0.00057 0.00138 0.00193 1.78023 A28 1.88373 0.00104 0.00158 0.00867 0.01022 1.89395 A29 1.98061 -0.00298 -0.01481 -0.00809 -0.02292 1.95769 A30 1.93440 0.00006 0.00235 -0.00104 0.00128 1.93568 A31 1.92071 0.00085 0.00846 0.00080 0.00924 1.92994 A32 1.95820 0.00049 0.00178 -0.00140 0.00035 1.95855 A33 2.43750 -0.00931 -0.05941 -0.10677 -0.22686 2.21064 A34 1.63595 -0.00185 0.00163 0.02874 0.01855 1.65451 A35 2.08854 0.01286 0.20106 0.13188 0.32092 2.40946 A36 1.65277 -0.00100 0.00849 -0.02623 -0.00998 1.64279 A37 2.24750 -0.00056 0.01375 0.00213 0.00102 2.24852 A38 2.36358 0.00174 0.00528 0.03699 0.02826 2.39184 D1 -0.40897 0.00104 -0.00845 0.02255 0.01328 -0.39569 D2 -2.42579 0.00225 0.03813 0.03857 0.07793 -2.34786 D3 1.84712 0.00144 0.00075 0.03143 0.03196 1.87907 D4 1.94802 -0.00184 -0.04789 -0.00434 -0.05153 1.89649 D5 -0.06881 -0.00063 -0.00132 0.01168 0.01312 -0.05569 D6 -2.07908 -0.00144 -0.03869 0.00454 -0.03285 -2.11194 D7 -2.45198 -0.00026 -0.00391 -0.01575 -0.01799 -2.46996 D8 1.81438 0.00096 0.04266 0.00027 0.04666 1.86105 D9 -0.19589 0.00015 0.00528 -0.00688 0.00069 -0.19520 D10 2.51293 -0.00105 -0.03494 -0.01578 -0.05815 2.45478 D11 -0.78577 -0.00114 -0.00467 -0.06180 -0.07399 -0.85975 D12 0.50542 0.00069 0.02821 0.03770 0.06924 0.57466 D13 -2.79327 0.00060 0.05848 -0.00833 0.05340 -2.73987 D14 -1.72520 0.00015 -0.02441 0.02423 0.00406 -1.72114 D15 1.25929 0.00007 0.00586 -0.02179 -0.01178 1.24751 D16 -2.49605 -0.00909 -0.35497 -0.19831 -0.46222 -2.95827 D17 0.07758 0.00051 0.00256 -0.01264 -0.01385 0.06373 D18 -0.22862 -0.01038 -0.40320 -0.25143 -0.59284 -0.82147 D19 2.34500 -0.00079 -0.04566 -0.06576 -0.14447 2.20053 D20 1.97410 -0.01011 -0.37213 -0.22458 -0.53445 1.43965 D21 -1.73546 -0.00052 -0.01460 -0.03891 -0.08608 -1.82153 D22 -0.51629 -0.00014 -0.04121 0.02059 -0.02264 -0.53893 D23 2.59022 -0.00070 0.03749 -0.03618 -0.00051 2.58971 D24 1.20950 -0.00002 -0.07435 0.00948 -0.06396 1.14554 D25 -1.96718 -0.00059 0.00435 -0.04729 -0.04182 -2.00900 D26 -2.79262 0.00014 -0.04222 0.00564 -0.03576 -2.82838 D27 0.31389 -0.00042 0.03649 -0.05113 -0.01363 0.30027 D28 0.07694 0.00056 0.00379 -0.01410 -0.01367 0.06327 D29 3.03228 0.00168 0.10839 0.05116 0.18110 -3.06981 D30 -2.04918 0.00199 0.03956 0.00955 0.03926 -2.00992 D31 0.90616 0.00312 0.14416 0.07482 0.23403 1.14018 D32 2.01290 0.00122 0.01267 0.01226 0.01600 2.02890 D33 -1.31496 0.00235 0.11727 0.07753 0.21077 -1.10418 D34 -1.71501 -0.00415 -0.03314 -0.19147 -0.22491 -1.93993 D35 1.45964 -0.00364 -0.10858 -0.13748 -0.24576 1.21389 D36 -3.10269 0.00016 -0.00049 0.00585 0.00536 -3.09733 D37 -1.05205 0.00012 0.00226 0.00471 0.00697 -1.04508 D38 1.11335 0.00009 -0.00243 0.00658 0.00415 1.11750 D39 -0.48685 0.00278 0.06764 0.06919 0.13699 -0.34986 D40 2.79571 0.00330 0.04622 0.10839 0.15446 2.95017 D41 2.88770 0.00073 0.03012 0.03511 0.06522 2.95292 D42 -1.35779 0.00146 0.03365 0.03805 0.07171 -1.28608 D43 0.82374 0.00080 0.02672 0.03714 0.06386 0.88760 D44 -0.08038 -0.00049 -0.00259 0.01358 0.01469 -0.06569 D45 -3.01479 -0.00128 -0.12131 -0.05169 -0.20222 3.06617 D46 2.64889 -0.00191 0.12207 0.05300 0.28334 2.93223 D47 -0.28552 -0.00270 0.00336 -0.01227 0.06643 -0.21909 Item Value Threshold Converged? Maximum Force 0.013144 0.000450 NO RMS Force 0.003312 0.000300 NO Maximum Displacement 0.583871 0.001800 NO RMS Displacement 0.161325 0.001200 NO Predicted change in Energy=-1.917627D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.566865 -1.633939 0.220801 2 6 0 0.956407 -0.481031 1.108789 3 6 0 1.027318 -0.618768 2.635821 4 8 0 0.983342 -1.949219 3.090311 5 6 0 2.625356 -2.529924 0.845052 6 8 0 2.665288 -3.889624 0.606621 7 6 0 -0.213199 -2.336264 3.798519 8 1 0 0.007730 -3.373554 4.083683 9 1 0 -0.342659 -1.711298 4.689681 10 1 0 -1.075405 -2.280130 3.127302 11 6 0 1.538668 -4.639657 0.127698 12 1 0 1.998792 -5.607140 -0.125645 13 1 0 0.820791 -4.750967 0.947798 14 1 0 1.088425 -4.186609 -0.755488 15 6 0 0.123938 -1.976327 -0.114535 16 1 0 -0.214113 -2.827608 -0.610426 17 6 0 -0.396075 -0.950299 0.568315 18 1 0 -1.360862 -0.531661 0.730126 19 1 0 2.070252 -1.170059 -0.665090 20 1 0 1.312486 0.522011 0.795595 21 8 0 1.125195 0.285500 3.412659 22 8 0 3.589053 -2.102889 1.437904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.578093 0.000000 3 C 2.674697 1.534870 0.000000 4 O 2.945164 2.466319 1.406625 0.000000 5 C 1.520817 2.655731 3.068077 2.841587 0.000000 6 O 2.538406 3.845900 4.183192 3.572511 1.381024 7 C 4.057333 3.470520 2.416721 1.443284 4.100959 8 H 4.514313 4.256368 3.274860 1.991817 4.248812 9 H 4.860366 4.002988 2.699778 2.091140 4.925488 10 H 3.980817 3.382220 2.724540 2.085500 4.355077 11 C 3.007292 4.312277 4.766519 4.040287 2.479206 12 H 4.011598 5.374699 5.783884 4.975329 3.286958 13 H 3.286489 4.275121 4.468460 3.530804 2.863572 14 H 2.774557 4.150212 4.922824 4.450520 2.769204 15 C 1.520433 2.103672 3.197424 3.318184 2.735758 16 H 2.299493 3.135641 4.118039 3.987596 3.204624 17 C 2.107430 1.530207 2.531905 3.043205 3.420650 18 H 3.169545 2.348550 3.056578 3.615970 4.460516 19 H 1.119547 2.205007 3.505374 3.986415 2.106633 20 H 2.245711 1.109494 2.183834 3.388368 3.322707 21 O 3.750637 2.433902 1.196144 2.262300 4.095083 22 O 2.406346 3.109592 3.193761 3.089304 1.209357 6 7 8 9 10 6 O 0.000000 7 C 4.570210 0.000000 8 H 4.406688 1.098225 0.000000 9 H 5.519441 1.096135 1.803635 0.000000 10 H 4.789269 1.094113 1.812022 1.817007 0.000000 11 C 1.435685 4.674353 4.426805 5.738150 4.625838 12 H 1.982497 5.566919 5.164463 6.621732 5.576859 13 H 2.064094 3.876407 3.520242 4.959323 3.801425 14 H 2.104766 5.084975 5.024593 6.150205 4.836619 15 C 3.261784 3.944008 4.426147 4.834091 3.469903 16 H 3.301520 4.436239 4.730955 5.417916 3.874555 17 C 4.244177 3.519738 4.288710 4.191376 2.962829 18 H 5.244145 3.740155 4.603884 4.255157 2.980786 19 H 3.060612 5.147619 5.626742 5.898190 5.050708 20 H 4.618258 4.417579 5.262066 4.784463 4.357852 21 O 5.260931 2.968810 3.884286 2.787936 3.392128 22 O 2.176418 4.481527 4.630401 5.117202 4.964137 11 12 13 14 15 11 C 0.000000 12 H 1.100873 0.000000 13 H 1.095582 1.809143 0.000000 14 H 1.089949 1.800938 1.814197 0.000000 15 C 3.025469 4.086319 3.051685 2.495276 0.000000 16 H 2.626897 3.585772 2.682983 1.887997 1.041569 17 C 4.189121 5.282342 4.008721 3.798670 1.337696 18 H 5.064171 6.146553 4.754948 4.643781 2.237218 19 H 3.598500 4.470324 4.121341 3.173598 2.177456 20 H 5.209612 6.235880 5.298040 4.962576 2.912503 21 O 5.934568 6.928635 5.615532 6.113474 4.308071 22 O 3.515098 4.153721 3.862097 3.925048 3.799093 16 17 18 19 20 16 H 0.000000 17 C 2.224147 0.000000 18 H 2.895425 1.064075 0.000000 19 H 2.822902 2.766288 3.758553 0.000000 20 H 3.940475 2.266833 2.874248 2.360278 0.000000 21 O 5.260267 3.454238 3.747562 4.431684 2.634396 22 O 4.380063 4.238619 5.241314 2.756721 3.533471 21 22 21 O 0.000000 22 O 3.959123 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 0.689448 -0.945211 -0.703168 2 6 0 -0.882612 -1.068629 -0.764604 3 6 0 -1.727054 0.165010 -0.416931 4 8 0 -1.128958 1.016188 0.529838 5 6 0 1.300900 0.441773 -0.826795 6 8 0 2.388064 0.831513 -0.069561 7 6 0 -1.764403 1.067365 1.824698 8 1 0 -1.158321 1.814429 2.354471 9 1 0 -2.799577 1.413248 1.723255 10 1 0 -1.703089 0.086905 2.306384 11 6 0 2.774761 0.178855 1.149329 12 1 0 3.763706 0.622216 1.342565 13 1 0 2.061964 0.456170 1.933751 14 1 0 2.856038 -0.901433 1.029500 15 6 0 0.590095 -1.821977 0.535027 16 1 0 1.352997 -2.029106 1.213219 17 6 0 -0.732356 -1.999737 0.440384 18 1 0 -1.481495 -2.557979 0.949708 19 1 0 1.124098 -1.526992 -1.555222 20 1 0 -1.230556 -1.517376 -1.717777 21 8 0 -2.793734 0.433549 -0.886868 22 8 0 0.999822 1.223152 -1.699345 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3247102 0.7388522 0.7047906 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 434.4481499849 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_Cyclobutene_min_PM6_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.984934 0.172324 0.007026 -0.012634 Ang= 19.92 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) = -0.172420829197 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 0.9957 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 0.010430739 0.002588572 0.002185155 2 6 0.002132700 -0.004311059 0.012942847 3 6 0.000851251 -0.001700646 -0.010721873 4 8 -0.003295666 0.001847479 -0.010214443 5 6 -0.005172075 0.003055441 -0.002772513 6 8 0.002855993 0.003446618 0.002285063 7 6 0.001427998 0.001207928 0.004379341 8 1 0.000033509 -0.000031260 0.000052602 9 1 -0.000125179 0.000257021 -0.000118944 10 1 0.000799500 0.000061005 0.000208280 11 6 -0.001364495 -0.000941722 0.000795516 12 1 -0.000249704 -0.000013664 0.000445352 13 1 -0.000510765 -0.000096737 -0.000438226 14 1 0.000186058 0.000037788 -0.001521647 15 6 0.008147461 -0.005189020 0.011197660 16 1 -0.007201948 -0.006372072 -0.011513936 17 6 -0.001752611 0.006711497 0.003216959 18 1 0.000059465 0.000392259 0.000147804 19 1 0.001770379 -0.001556036 -0.002307955 20 1 -0.002510745 -0.000189342 0.002794432 21 8 -0.002050779 0.002745896 0.001359009 22 8 -0.004461086 -0.001949947 -0.002400483 ------------------------------------------------------------------- Cartesian Forces: Max 0.012942847 RMS 0.004295050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.015481864 RMS 0.002802354 Search for a local minimum. Step number 24 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 23 24 DE= -1.78D-02 DEPred=-1.92D-02 R= 9.28D-01 TightC=F SS= 1.41D+00 RLast= 1.24D+00 DXNew= 3.3581D+00 3.7197D+00 Trust test= 9.28D-01 RLast= 1.24D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 0 0 -1 1 -1 1 1 0 0 0 1 0 1 1 0 1 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00210 0.00226 0.00237 0.00261 0.00580 Eigenvalues --- 0.00608 0.01041 0.01237 0.01290 0.01299 Eigenvalues --- 0.01572 0.02653 0.03193 0.03605 0.05383 Eigenvalues --- 0.05768 0.06398 0.07567 0.08856 0.09371 Eigenvalues --- 0.10020 0.10138 0.10259 0.10795 0.11047 Eigenvalues --- 0.11089 0.15119 0.15455 0.15525 0.15960 Eigenvalues --- 0.15995 0.16000 0.16002 0.16072 0.17189 Eigenvalues --- 0.18346 0.20695 0.21711 0.23546 0.25085 Eigenvalues --- 0.26033 0.28880 0.31044 0.33367 0.36784 Eigenvalues --- 0.37006 0.37208 0.37226 0.37229 0.37230 Eigenvalues --- 0.37232 0.37473 0.38727 0.40679 0.40862 Eigenvalues --- 0.42117 0.52856 0.60671 0.64907 0.89303 RFO step: Lambda=-8.70014577D-03 EMin= 2.10417890D-03 Quartic linear search produced a step of 0.12286. Iteration 1 RMS(Cart)= 0.10261726 RMS(Int)= 0.01914122 Iteration 2 RMS(Cart)= 0.05497174 RMS(Int)= 0.00392606 Iteration 3 RMS(Cart)= 0.00337158 RMS(Int)= 0.00342417 Iteration 4 RMS(Cart)= 0.00000623 RMS(Int)= 0.00342416 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00342416 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98216 0.00229 -0.00054 0.03982 0.03822 3.02038 R2 2.87393 -0.00963 0.00603 -0.08346 -0.07743 2.79650 R3 2.87320 0.00207 0.00260 0.00175 0.00541 2.87861 R4 2.11564 0.00198 -0.00448 0.01625 0.01177 2.12740 R5 2.90048 -0.01548 0.00867 -0.09276 -0.08409 2.81639 R6 2.89167 -0.00124 0.00052 0.00209 0.00128 2.89296 R7 2.09664 -0.00177 -0.00154 -0.00208 -0.00363 2.09301 R8 2.65814 -0.00496 0.00075 -0.00640 -0.00565 2.65249 R9 2.26038 0.00279 0.00099 0.02892 0.02991 2.29029 R10 2.72741 0.00005 0.00047 -0.00100 -0.00053 2.72688 R11 2.60976 -0.00264 0.00030 0.00261 0.00291 2.61267 R12 2.28535 -0.00542 0.00054 0.00117 0.00171 2.28706 R13 2.71305 0.00229 -0.00070 0.00640 0.00569 2.71875 R14 2.07534 0.00005 -0.00025 -0.00035 -0.00060 2.07474 R15 2.07140 0.00006 0.00006 -0.00002 0.00005 2.07144 R16 2.06757 -0.00075 0.00032 -0.00234 -0.00203 2.06555 R17 2.08035 -0.00019 0.00005 -0.00064 -0.00058 2.07976 R18 2.07035 0.00002 0.00019 -0.00023 -0.00003 2.07032 R19 2.05970 0.00117 0.00015 0.00302 0.00317 2.06288 R20 1.96828 0.01303 -0.00492 0.03274 0.02782 1.99610 R21 2.52788 0.00698 -0.00338 0.00639 0.00458 2.53246 R22 2.01081 0.00012 0.00019 -0.00081 -0.00062 2.01019 A1 2.05859 -0.00101 -0.00938 -0.01254 -0.02719 2.03140 A2 1.49222 0.00099 -0.00260 -0.00890 -0.01000 1.48222 A3 1.89282 0.00113 0.00910 0.01831 0.03155 1.92437 A4 2.23748 -0.00176 -0.00147 0.00345 0.00148 2.23896 A5 1.82964 0.00060 0.00185 0.01019 0.01251 1.84215 A6 1.92357 0.00042 0.00442 -0.01052 -0.00642 1.91715 A7 2.06734 0.00056 -0.00572 0.00850 0.00360 2.07094 A8 1.48982 0.00064 0.00178 -0.00225 -0.00102 1.48880 A9 1.95787 0.00080 0.00205 0.02403 0.02549 1.98337 A10 1.94412 0.00015 -0.00697 0.00076 -0.00657 1.93756 A11 1.92532 -0.00141 0.00379 -0.01674 -0.01315 1.91217 A12 2.05015 -0.00020 0.00438 -0.01040 -0.00578 2.04437 A13 1.98766 -0.00295 -0.00213 -0.01218 -0.01456 1.97309 A14 2.19207 0.00057 0.00085 0.00287 0.00348 2.19555 A15 2.10338 0.00237 0.00134 0.00974 0.01082 2.11421 A16 2.02429 -0.00066 -0.00009 -0.00129 -0.00138 2.02292 A17 2.12858 0.00293 -0.00346 0.02806 0.02377 2.15235 A18 2.15054 -0.00124 -0.00110 -0.00198 -0.00390 2.14664 A19 1.99243 -0.00152 0.00427 -0.01517 -0.01173 1.98069 A20 2.15227 -0.00014 -0.00310 0.01867 0.01557 2.16784 A21 1.78639 0.00016 0.00000 0.00072 0.00072 1.78710 A22 1.92192 0.00001 0.00028 0.00001 0.00029 1.92220 A23 1.91615 -0.00061 -0.00039 -0.00426 -0.00466 1.91149 A24 1.92962 0.00020 0.00007 0.00198 0.00204 1.93166 A25 1.94581 0.00017 0.00028 0.00154 0.00181 1.94762 A26 1.95674 0.00006 -0.00021 -0.00001 -0.00022 1.95652 A27 1.78023 -0.00013 0.00024 -0.00399 -0.00375 1.77647 A28 1.89395 0.00117 0.00126 0.00726 0.00850 1.90245 A29 1.95769 -0.00034 -0.00282 0.00726 0.00442 1.96211 A30 1.93568 -0.00038 0.00016 -0.00436 -0.00420 1.93148 A31 1.92994 -0.00035 0.00114 -0.00597 -0.00484 1.92510 A32 1.95855 0.00003 0.00004 -0.00032 -0.00031 1.95824 A33 2.21064 0.00452 -0.02787 0.00091 -0.03537 2.17527 A34 1.65451 -0.00238 0.00228 0.01003 0.00976 1.66426 A35 2.40946 -0.00189 0.03943 0.00456 0.03373 2.44319 A36 1.64279 0.00068 -0.00123 0.00199 0.00236 1.64514 A37 2.24852 -0.00074 0.00013 -0.00664 -0.00927 2.23925 A38 2.39184 0.00006 0.00347 0.00460 0.00592 2.39776 D1 -0.39569 0.00181 0.00163 0.01324 0.01443 -0.38126 D2 -2.34786 0.00121 0.00957 0.01250 0.02206 -2.32580 D3 1.87907 0.00107 0.00393 0.02179 0.02551 1.90459 D4 1.89649 -0.00002 -0.00633 0.00714 0.00101 1.89749 D5 -0.05569 -0.00061 0.00161 0.00640 0.00864 -0.04705 D6 -2.11194 -0.00075 -0.00404 0.01569 0.01209 -2.09985 D7 -2.46996 0.00079 -0.00221 -0.00619 -0.00810 -2.47806 D8 1.86105 0.00020 0.00573 -0.00693 -0.00047 1.86057 D9 -0.19520 0.00006 0.00008 0.00236 0.00298 -0.19222 D10 2.45478 -0.00133 -0.00714 -0.04111 -0.04937 2.40541 D11 -0.85975 -0.00017 -0.00909 0.03798 0.02785 -0.83190 D12 0.57466 -0.00040 0.00851 -0.01801 -0.00912 0.56554 D13 -2.73987 0.00076 0.00656 0.06108 0.06811 -2.67176 D14 -1.72114 -0.00003 0.00050 -0.01738 -0.01627 -1.73742 D15 1.24751 0.00113 -0.00145 0.06171 0.06095 1.30846 D16 -2.95827 -0.00097 -0.05679 -0.11522 -0.15649 -3.11476 D17 0.06373 0.00048 -0.00170 -0.00740 -0.00992 0.05381 D18 -0.82147 -0.00216 -0.07284 -0.13842 -0.20075 -1.02222 D19 2.20053 -0.00071 -0.01775 -0.03060 -0.05418 2.14635 D20 1.43965 -0.00256 -0.06566 -0.13113 -0.18629 1.25336 D21 -1.82153 -0.00110 -0.01058 -0.02332 -0.03972 -1.86125 D22 -0.53893 -0.00037 -0.00278 -0.04622 -0.04910 -0.58802 D23 2.58971 -0.00072 -0.00006 -0.00811 -0.00830 2.58141 D24 1.14554 0.00075 -0.00786 -0.04465 -0.05261 1.09293 D25 -2.00900 0.00040 -0.00514 -0.00654 -0.01182 -2.02082 D26 -2.82838 -0.00062 -0.00439 -0.07281 -0.07695 -2.90532 D27 0.30027 -0.00097 -0.00167 -0.03469 -0.03616 0.26411 D28 0.06327 0.00057 -0.00168 -0.00743 -0.00985 0.05343 D29 -3.06981 0.00052 0.02225 -0.00136 0.02395 -3.04585 D30 -2.00992 -0.00031 0.00482 -0.01582 -0.01253 -2.02245 D31 1.14018 -0.00036 0.02875 -0.00974 0.02127 1.16145 D32 2.02890 0.00178 0.00197 0.01729 0.01773 2.04663 D33 -1.10418 0.00173 0.02590 0.02337 0.05153 -1.05265 D34 -1.93993 -0.00613 -0.02763 -0.27545 -0.30302 -2.24295 D35 1.21389 -0.00579 -0.03019 -0.31138 -0.34163 0.87226 D36 -3.09733 0.00013 0.00066 0.00916 0.00982 -3.08752 D37 -1.04508 0.00045 0.00086 0.01182 0.01268 -1.03240 D38 1.11750 0.00011 0.00051 0.00891 0.00942 1.12692 D39 -0.34986 0.00209 0.01683 0.04036 0.05712 -0.29274 D40 2.95017 0.00106 0.01898 -0.03286 -0.01381 2.93636 D41 2.95292 0.00090 0.00801 0.05544 0.06345 3.01637 D42 -1.28608 0.00089 0.00881 0.05156 0.06034 -1.22573 D43 0.88760 0.00155 0.00785 0.06141 0.06928 0.95689 D44 -0.06569 -0.00058 0.00180 0.00684 0.00957 -0.05612 D45 3.06617 -0.00053 -0.02484 -0.00021 -0.02974 3.03643 D46 2.93223 0.00196 0.03481 0.13600 0.18777 3.12000 D47 -0.21909 0.00202 0.00816 0.12896 0.14846 -0.07064 Item Value Threshold Converged? Maximum Force 0.015482 0.000450 NO RMS Force 0.002802 0.000300 NO Maximum Displacement 0.742854 0.001800 NO RMS Displacement 0.147926 0.001200 NO Predicted change in Energy=-6.361789D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.590975 -1.635567 0.185780 2 6 0 0.936525 -0.499763 1.100254 3 6 0 0.953963 -0.675464 2.580129 4 8 0 0.837521 -2.017172 2.975669 5 6 0 2.586583 -2.513843 0.839484 6 8 0 2.637171 -3.881598 0.644097 7 6 0 -0.186967 -2.300021 3.951724 8 1 0 -0.045703 -3.372841 4.137477 9 1 0 -0.007304 -1.722035 4.865629 10 1 0 -1.169631 -2.092481 3.520404 11 6 0 1.562940 -4.659244 0.086292 12 1 0 2.034966 -5.647174 -0.025181 13 1 0 0.741156 -4.702768 0.809508 14 1 0 1.237644 -4.283110 -0.885488 15 6 0 0.154319 -1.962091 -0.201306 16 1 0 -0.128837 -2.742203 -0.854758 17 6 0 -0.395565 -0.966647 0.507662 18 1 0 -1.362008 -0.543474 0.643564 19 1 0 2.126360 -1.171316 -0.688976 20 1 0 1.271889 0.524359 0.844465 21 8 0 1.028501 0.215020 3.398881 22 8 0 3.493095 -2.090022 1.520181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.598317 0.000000 3 C 2.657157 1.490370 0.000000 4 O 2.914926 2.414438 1.403635 0.000000 5 C 1.479843 2.616717 3.012462 2.805207 0.000000 6 O 2.519769 3.812753 4.106178 3.485836 1.382566 7 C 4.217215 3.554440 2.412919 1.443004 4.174246 8 H 4.616572 4.294656 3.271163 1.991914 4.306223 9 H 4.946004 4.069743 2.691256 2.091120 4.854384 10 H 4.353094 3.581866 2.720607 2.081121 4.634006 11 C 3.025443 4.326870 4.739259 3.981869 2.493569 12 H 4.041611 5.382287 5.716127 4.859619 3.296921 13 H 3.243293 4.217577 4.404493 3.451662 2.863196 14 H 2.877836 4.283405 5.010597 4.494787 2.815221 15 C 1.523296 2.108153 3.167209 3.250072 2.702514 16 H 2.294584 3.160001 4.152386 4.016427 3.208755 17 C 2.120708 1.530886 2.490207 2.952146 3.375964 18 H 3.181563 2.343872 3.021825 3.528233 4.417252 19 H 1.125773 2.251229 3.508194 3.975701 2.085756 20 H 2.280562 1.107575 2.133819 3.345159 3.310456 21 O 3.750342 2.408954 1.211971 2.279970 4.052755 22 O 2.367533 3.039952 3.093809 3.029162 1.210262 6 7 8 9 10 6 O 0.000000 7 C 4.627908 0.000000 8 H 4.434000 1.097908 0.000000 9 H 5.429392 1.096161 1.804671 0.000000 10 H 5.095667 1.093041 1.811992 1.816002 0.000000 11 C 1.438698 4.854861 4.544741 5.825369 5.084126 12 H 1.981878 5.652981 5.179720 6.595272 5.956212 13 H 2.072813 4.063019 3.669228 5.088917 4.220623 14 H 2.111757 5.418559 5.263625 6.417503 5.477747 15 C 3.250195 4.180709 4.566756 5.075192 3.952337 16 H 3.345980 4.827128 5.032596 5.811913 4.543944 17 C 4.208687 3.699049 4.368951 4.439959 3.308065 18 H 5.209271 3.925570 4.684592 4.588034 3.273016 19 H 3.063273 5.306746 5.732296 5.975738 5.425032 20 H 4.616991 4.445272 5.269549 4.780417 4.468727 21 O 5.192200 2.847530 3.817353 2.641292 3.189218 22 O 2.170224 4.415807 4.584643 4.855948 5.073648 11 12 13 14 15 11 C 0.000000 12 H 1.100564 0.000000 13 H 1.095566 1.806254 0.000000 14 H 1.091628 1.799033 1.815386 0.000000 15 C 3.056396 4.140977 2.979502 2.651194 0.000000 16 H 2.724468 3.716059 2.714863 2.059759 1.056292 17 C 4.201020 5.300824 3.916867 3.950591 1.340118 18 H 5.079905 6.167204 4.663750 4.804276 2.241769 19 H 3.617199 4.525736 4.078652 3.242175 2.179930 20 H 5.246835 6.279044 5.254118 5.109371 2.919766 21 O 5.917544 6.863126 5.565255 6.215524 4.297133 22 O 3.518868 4.143382 3.860656 3.960295 3.758630 16 17 18 19 20 16 H 0.000000 17 C 2.253870 0.000000 18 H 2.932591 1.063747 0.000000 19 H 2.753377 2.798917 3.786629 0.000000 20 H 3.939520 2.262065 2.849218 2.440671 0.000000 21 O 5.308300 3.432703 3.725805 4.453964 2.584564 22 O 4.379961 4.172390 5.170328 2.755423 3.496475 21 22 21 O 0.000000 22 O 3.862248 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 0.758047 -1.056333 -0.532510 2 6 0 -0.831747 -1.220755 -0.544367 3 6 0 -1.677448 -0.000889 -0.410503 4 8 0 -1.101848 0.979219 0.413065 5 6 0 1.283703 0.280777 -0.887130 6 8 0 2.326040 0.890183 -0.213598 7 6 0 -1.943650 1.490057 1.467900 8 1 0 -1.309108 2.261932 1.922836 9 1 0 -2.851213 1.935387 1.044134 10 1 0 -2.170654 0.687910 2.174842 11 6 0 2.791912 0.490331 1.087530 12 1 0 3.690743 1.114279 1.205982 13 1 0 2.035665 0.755976 1.834382 14 1 0 3.057392 -0.567760 1.127685 15 6 0 0.679396 -1.704961 0.843546 16 1 0 1.509741 -1.882664 1.471797 17 6 0 -0.644478 -1.910200 0.809593 18 1 0 -1.377264 -2.394008 1.410019 19 1 0 1.229184 -1.769755 -1.264920 20 1 0 -1.207672 -1.842677 -1.380199 21 8 0 -2.767305 0.164876 -0.914099 22 8 0 0.905460 0.902374 -1.854231 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3339369 0.7466414 0.7019923 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 435.0136747530 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_Cyclobutene_min_PM6_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994815 0.100218 0.003589 -0.016908 Ang= 11.67 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) = -0.178065140800 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9955 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 -0.009440515 0.019931472 -0.006201255 2 6 0.003144804 -0.007142887 -0.011355542 3 6 0.003482633 0.005624256 0.026465866 4 8 -0.004836070 0.007272027 -0.011216754 5 6 0.005589074 -0.012971908 0.011240228 6 8 0.002445638 0.001302167 -0.000154131 7 6 0.003030908 -0.000435169 0.006729126 8 1 -0.000055113 0.000020500 0.000153688 9 1 -0.000440889 0.000600357 0.000242674 10 1 0.000480136 0.000118019 0.000060941 11 6 -0.001533394 0.001624534 0.000021558 12 1 0.000052155 -0.000015718 0.000425535 13 1 -0.000096309 0.000566902 -0.000364881 14 1 0.001136267 0.001050356 0.000198320 15 6 0.007309262 -0.004563115 0.001734234 16 1 -0.006862646 -0.001444273 -0.002743698 17 6 0.000544368 0.002269865 -0.003709922 18 1 -0.000524020 -0.000970480 0.000966232 19 1 -0.000721193 0.000426370 0.000849866 20 1 -0.000356039 0.000286384 -0.001843250 21 8 -0.003976004 -0.011930250 -0.009133040 22 8 0.001626947 -0.001619410 -0.002365794 ------------------------------------------------------------------- Cartesian Forces: Max 0.026465866 RMS 0.006118694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.016151670 RMS 0.003402755 Search for a local minimum. Step number 25 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 24 25 DE= -5.64D-03 DEPred=-6.36D-03 R= 8.87D-01 TightC=F SS= 1.41D+00 RLast= 6.64D-01 DXNew= 5.0454D+00 1.9925D+00 Trust test= 8.87D-01 RLast= 6.64D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 0 0 -1 1 -1 1 1 0 0 0 1 0 1 1 0 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00210 0.00224 0.00243 0.00258 0.00367 Eigenvalues --- 0.00548 0.00953 0.01249 0.01295 0.01340 Eigenvalues --- 0.01529 0.02727 0.03234 0.03743 0.05364 Eigenvalues --- 0.05519 0.06374 0.07740 0.08397 0.09393 Eigenvalues --- 0.09977 0.10251 0.10271 0.10756 0.11050 Eigenvalues --- 0.11144 0.15259 0.15444 0.15922 0.15987 Eigenvalues --- 0.15995 0.16000 0.16053 0.16184 0.17996 Eigenvalues --- 0.20181 0.21609 0.22308 0.24331 0.25090 Eigenvalues --- 0.28572 0.30805 0.31713 0.35338 0.37000 Eigenvalues --- 0.37059 0.37218 0.37224 0.37228 0.37231 Eigenvalues --- 0.37281 0.38149 0.39808 0.40680 0.40931 Eigenvalues --- 0.44135 0.52800 0.60954 0.65499 0.89900 RFO step: Lambda=-1.09333781D-02 EMin= 2.10164750D-03 Quartic linear search produced a step of 0.19754. Iteration 1 RMS(Cart)= 0.12177942 RMS(Int)= 0.04151506 Iteration 2 RMS(Cart)= 0.08779523 RMS(Int)= 0.01406360 Iteration 3 RMS(Cart)= 0.04119243 RMS(Int)= 0.00116143 Iteration 4 RMS(Cart)= 0.00195320 RMS(Int)= 0.00029996 Iteration 5 RMS(Cart)= 0.00000162 RMS(Int)= 0.00029996 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029996 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.02038 -0.00456 0.00755 -0.01818 -0.01076 3.00963 R2 2.79650 0.01615 -0.01530 0.04348 0.02819 2.82469 R3 2.87861 0.00143 0.00107 0.01951 0.02097 2.89959 R4 2.12740 -0.00083 0.00232 -0.00043 0.00189 2.12929 R5 2.81639 0.01303 -0.01661 0.01982 0.00320 2.81960 R6 2.89296 0.00021 0.00025 0.00119 0.00107 2.89403 R7 2.09301 0.00058 -0.00072 -0.01245 -0.01317 2.07985 R8 2.65249 -0.00823 -0.00112 -0.02226 -0.02337 2.62911 R9 2.29029 -0.01518 0.00591 -0.00008 0.00583 2.29613 R10 2.72688 0.00266 -0.00010 0.00527 0.00517 2.73205 R11 2.61267 -0.00442 0.00058 -0.00885 -0.00827 2.60440 R12 2.28706 -0.00068 0.00034 -0.01309 -0.01276 2.27431 R13 2.71875 -0.00152 0.00112 0.00195 0.00307 2.72182 R14 2.07474 0.00000 -0.00012 0.00032 0.00020 2.07495 R15 2.07144 0.00045 0.00001 0.00123 0.00124 2.07268 R16 2.06555 -0.00043 -0.00040 -0.00260 -0.00300 2.06255 R17 2.07976 -0.00001 -0.00012 -0.00029 -0.00041 2.07935 R18 2.07032 -0.00019 -0.00001 -0.00017 -0.00018 2.07014 R19 2.06288 -0.00015 0.00063 0.00255 0.00317 2.06605 R20 1.99610 0.00460 0.00550 0.04263 0.04813 2.04423 R21 2.53246 -0.00009 0.00090 0.01151 0.01253 2.54499 R22 2.01019 0.00021 -0.00012 0.00096 0.00084 2.01103 A1 2.03140 0.00008 -0.00537 -0.00902 -0.01511 2.01629 A2 1.48222 0.00171 -0.00198 0.00481 0.00288 1.48510 A3 1.92437 -0.00052 0.00623 0.02874 0.03495 1.95932 A4 2.23896 -0.00301 0.00029 -0.03218 -0.03236 2.20660 A5 1.84215 0.00164 0.00247 0.01587 0.01842 1.86057 A6 1.91715 0.00005 -0.00127 -0.00254 -0.00398 1.91317 A7 2.07094 0.00124 0.00071 0.01655 0.01713 2.08807 A8 1.48880 -0.00013 -0.00020 0.00634 0.00611 1.49491 A9 1.98337 -0.00104 0.00504 0.00746 0.01264 1.99601 A10 1.93756 0.00079 -0.00130 0.00796 0.00638 1.94394 A11 1.91217 -0.00036 -0.00260 -0.01555 -0.01838 1.89379 A12 2.04437 -0.00035 -0.00114 -0.01832 -0.01955 2.02482 A13 1.97309 0.00036 -0.00288 -0.01133 -0.01462 1.95848 A14 2.19555 0.00162 0.00069 0.00755 0.00783 2.20338 A15 2.11421 -0.00196 0.00214 0.00519 0.00692 2.12112 A16 2.02292 0.00028 -0.00027 0.00101 0.00074 2.02365 A17 2.15235 -0.00505 0.00470 0.00426 0.00876 2.16111 A18 2.14664 0.00446 -0.00077 -0.00573 -0.00669 2.13994 A19 1.98069 0.00048 -0.00232 -0.00092 -0.00344 1.97726 A20 2.16784 -0.00969 0.00308 -0.01856 -0.01549 2.15236 A21 1.78710 0.00042 0.00014 0.00315 0.00328 1.79039 A22 1.92220 0.00031 0.00006 0.00136 0.00141 1.92361 A23 1.91149 -0.00055 -0.00092 -0.00655 -0.00748 1.90401 A24 1.93166 0.00016 0.00040 0.00296 0.00336 1.93502 A25 1.94762 0.00011 0.00036 0.00200 0.00236 1.94998 A26 1.95652 -0.00038 -0.00004 -0.00254 -0.00259 1.95393 A27 1.77647 0.00023 -0.00074 -0.00086 -0.00162 1.77485 A28 1.90245 0.00041 0.00168 0.00865 0.01033 1.91278 A29 1.96211 -0.00257 0.00087 -0.01164 -0.01077 1.95135 A30 1.93148 0.00048 -0.00083 0.00070 -0.00013 1.93135 A31 1.92510 0.00089 -0.00096 0.00065 -0.00033 1.92477 A32 1.95824 0.00053 -0.00006 0.00227 0.00221 1.96045 A33 2.17527 0.00712 -0.00699 0.03695 0.02811 2.20338 A34 1.66426 -0.00242 0.00193 -0.01174 -0.01017 1.65409 A35 2.44319 -0.00474 0.00666 -0.02585 -0.02098 2.42221 A36 1.64514 0.00075 0.00047 0.00096 0.00171 1.64685 A37 2.23925 -0.00007 -0.00183 -0.00601 -0.00804 2.23121 A38 2.39776 -0.00065 0.00117 0.00546 0.00642 2.40417 D1 -0.38126 0.00269 0.00285 0.05491 0.05770 -0.32355 D2 -2.32580 0.00170 0.00436 0.04018 0.04451 -2.28130 D3 1.90459 0.00229 0.00504 0.05645 0.06151 1.96610 D4 1.89749 0.00021 0.00020 0.01765 0.01780 1.91529 D5 -0.04705 -0.00077 0.00171 0.00292 0.00460 -0.04245 D6 -2.09985 -0.00019 0.00239 0.01919 0.02161 -2.07824 D7 -2.47806 0.00086 -0.00160 0.01767 0.01614 -2.46193 D8 1.86057 -0.00012 -0.00009 0.00294 0.00294 1.86351 D9 -0.19222 0.00046 0.00059 0.01922 0.01994 -0.17228 D10 2.40541 0.00030 -0.00975 -0.02908 -0.03851 2.36690 D11 -0.83190 -0.00118 0.00550 -0.06172 -0.05586 -0.88776 D12 0.56554 -0.00008 -0.00180 -0.00396 -0.00618 0.55936 D13 -2.67176 -0.00156 0.01345 -0.03660 -0.02354 -2.69530 D14 -1.73742 0.00095 -0.00321 0.01435 0.01119 -1.72623 D15 1.30846 -0.00053 0.01204 -0.01829 -0.00617 1.30229 D16 -3.11476 -0.00015 -0.03091 -0.02319 -0.05424 3.11418 D17 0.05381 0.00088 -0.00196 -0.00359 -0.00550 0.04831 D18 -1.02222 0.00037 -0.03966 -0.04229 -0.08202 -1.10424 D19 2.14635 0.00139 -0.01070 -0.02268 -0.03328 2.11307 D20 1.25336 -0.00020 -0.03680 -0.05537 -0.09224 1.16112 D21 -1.86125 0.00082 -0.00785 -0.03576 -0.04350 -1.90475 D22 -0.58802 -0.00033 -0.00970 0.00635 -0.00343 -0.59146 D23 2.58141 -0.00118 -0.00164 -0.05130 -0.05305 2.52836 D24 1.09293 0.00053 -0.01039 0.02622 0.01583 1.10876 D25 -2.02082 -0.00033 -0.00233 -0.03143 -0.03379 -2.05461 D26 -2.90532 0.00040 -0.01520 -0.00461 -0.01969 -2.92502 D27 0.26411 -0.00045 -0.00714 -0.06226 -0.06931 0.19481 D28 0.05343 0.00092 -0.00194 -0.00317 -0.00509 0.04834 D29 -3.04585 0.00037 0.00473 -0.01181 -0.00715 -3.05300 D30 -2.02245 -0.00046 -0.00248 -0.02444 -0.02687 -2.04932 D31 1.16145 -0.00101 0.00420 -0.03308 -0.02893 1.13253 D32 2.04663 -0.00038 0.00350 0.00604 0.00951 2.05614 D33 -1.05265 -0.00093 0.01018 -0.00260 0.00746 -1.04519 D34 -2.24295 -0.00879 -0.05986 -0.45183 -0.51165 -2.75461 D35 0.87226 -0.00792 -0.06749 -0.39715 -0.46467 0.40759 D36 -3.08752 0.00020 0.00194 0.01564 0.01757 -3.06995 D37 -1.03240 0.00074 0.00250 0.02132 0.02382 -1.00858 D38 1.12692 0.00010 0.00186 0.01460 0.01647 1.14339 D39 -0.29274 0.00117 0.01128 0.07980 0.09106 -0.20169 D40 2.93636 0.00229 -0.00273 0.10991 0.10721 3.04357 D41 3.01637 0.00044 0.01254 0.05465 0.06720 3.08358 D42 -1.22573 0.00126 0.01192 0.05857 0.07050 -1.15524 D43 0.95689 0.00043 0.01369 0.05969 0.07335 1.03023 D44 -0.05612 -0.00084 0.00189 0.00408 0.00592 -0.05020 D45 3.03643 -0.00017 -0.00588 0.01357 0.00767 3.04410 D46 3.12000 0.00011 0.03709 0.02722 0.06411 -3.09907 D47 -0.07064 0.00077 0.02933 0.03672 0.06587 -0.00477 Item Value Threshold Converged? Maximum Force 0.016152 0.000450 NO RMS Force 0.003403 0.000300 NO Maximum Displacement 1.164837 0.001800 NO RMS Displacement 0.236179 0.001200 NO Predicted change in Energy=-8.278498D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.616686 -1.634956 0.191368 2 6 0 0.867843 -0.522124 1.050027 3 6 0 0.732469 -0.695916 2.525740 4 8 0 0.585066 -2.031426 2.886724 5 6 0 2.500127 -2.559486 0.965371 6 8 0 2.531867 -3.924762 0.779844 7 6 0 -0.034974 -2.275146 4.169811 8 1 0 0.028511 -3.367397 4.262522 9 1 0 0.535319 -1.781628 4.966183 10 1 0 -1.070556 -1.931993 4.136809 11 6 0 1.556382 -4.639864 -0.002196 12 1 0 1.949177 -5.666989 0.036385 13 1 0 0.578332 -4.581466 0.487769 14 1 0 1.524999 -4.284696 -1.035730 15 6 0 0.222636 -1.957657 -0.362578 16 1 0 -0.011598 -2.703719 -1.110060 17 6 0 -0.398132 -0.973976 0.316213 18 1 0 -1.372051 -0.548705 0.372127 19 1 0 2.253571 -1.188289 -0.623792 20 1 0 1.201102 0.507298 0.848616 21 8 0 0.764295 0.187781 3.359066 22 8 0 3.336523 -2.164341 1.735270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.592625 0.000000 3 C 2.667007 1.492066 0.000000 4 O 2.913138 2.394037 1.391267 0.000000 5 C 1.494760 2.611966 3.005372 2.763676 0.000000 6 O 2.535167 3.797357 4.087962 3.437106 1.378189 7 C 4.354978 3.690694 2.405392 1.445739 4.095854 8 H 4.700845 4.372663 3.263247 1.996845 4.199144 9 H 4.897931 4.127130 2.678321 2.095000 4.524603 10 H 4.782887 3.908113 2.715572 2.076941 4.816798 11 C 3.011740 4.305466 4.756471 4.011641 2.480889 12 H 4.048686 5.354100 5.691119 4.816903 3.289853 13 H 3.138146 4.108310 4.390283 3.501105 2.830160 14 H 2.921523 4.351917 5.117764 4.620210 2.816315 15 C 1.534395 2.114829 3.192852 3.270285 2.704185 16 H 2.342494 3.193548 4.219473 4.096617 3.261439 17 C 2.124140 1.531452 2.497516 2.948289 3.366773 18 H 3.185148 2.340381 3.014752 3.514537 4.403289 19 H 1.126774 2.272815 3.532101 3.977249 2.113389 20 H 2.279021 1.100607 2.116621 3.313382 3.332606 21 O 3.752766 2.417923 1.215057 2.275985 4.036133 22 O 2.371017 3.043159 3.092283 2.985637 1.203513 6 7 8 9 10 6 O 0.000000 7 C 4.560897 0.000000 8 H 4.325100 1.098015 0.000000 9 H 5.109272 1.096816 1.807390 0.000000 10 H 5.312042 1.091455 1.812219 1.813645 0.000000 11 C 1.440323 5.052716 4.705462 5.822102 5.600422 12 H 1.981821 5.703215 5.180474 6.434122 6.315256 13 H 2.081554 4.387788 4.003127 5.281774 4.801462 14 H 2.107047 5.793915 5.581432 6.577824 6.247181 15 C 3.241477 4.550792 4.839070 5.340829 4.681612 16 H 3.395865 5.297288 5.413567 6.170097 5.408011 17 C 4.184135 4.083521 4.635066 4.811014 3.995861 18 H 5.177313 4.380728 5.004175 5.124794 4.022091 19 H 3.088030 5.421930 5.794434 5.878118 5.853737 20 H 4.628047 4.505576 5.295562 4.757815 4.682177 21 O 5.166208 2.713328 3.741243 2.552220 2.909468 22 O 2.158563 4.160079 4.333277 4.293252 5.024313 11 12 13 14 15 11 C 0.000000 12 H 1.100347 0.000000 13 H 1.095471 1.805913 0.000000 14 H 1.093308 1.800026 1.818048 0.000000 15 C 3.017115 4.110870 2.781004 2.750343 0.000000 16 H 2.726643 3.733623 2.535155 2.205933 1.081759 17 C 4.166562 5.254763 3.741243 4.060424 1.346751 18 H 5.045138 6.110656 4.481131 4.932807 2.251215 19 H 3.575727 4.537317 3.944065 3.207529 2.187431 20 H 5.229089 6.272252 5.139414 5.159348 2.915543 21 O 5.935624 6.835384 5.569977 6.316324 4.329773 22 O 3.509403 4.132733 3.873806 3.931408 3.760316 16 17 18 19 20 16 H 0.000000 17 C 2.275010 0.000000 18 H 2.948185 1.064190 0.000000 19 H 2.768388 2.821536 3.813929 0.000000 20 H 3.951921 2.243920 2.821932 2.480059 0.000000 21 O 5.379207 3.458305 3.745423 4.469304 2.568122 22 O 4.426822 4.168734 5.161309 2.773201 3.533247 21 22 21 O 0.000000 22 O 3.845198 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 0.819710 -1.010150 -0.607723 2 6 0 -0.745459 -1.293136 -0.526363 3 6 0 -1.687673 -0.163081 -0.278438 4 8 0 -1.138639 0.806311 0.554908 5 6 0 1.204961 0.412624 -0.855926 6 8 0 2.210039 1.065176 -0.175192 7 6 0 -2.083239 1.654201 1.246988 8 1 0 -1.429077 2.367212 1.765950 9 1 0 -2.728895 2.169856 0.525717 10 1 0 -2.658566 1.048573 1.949474 11 6 0 2.838136 0.534969 1.007560 12 1 0 3.608476 1.294070 1.210302 13 1 0 2.109371 0.496121 1.824536 14 1 0 3.303443 -0.436353 0.819556 15 6 0 0.890004 -1.752507 0.733296 16 1 0 1.786105 -1.963322 1.301418 17 6 0 -0.423902 -2.046094 0.767856 18 1 0 -1.089218 -2.610268 1.377416 19 1 0 1.323529 -1.624232 -1.406904 20 1 0 -1.140340 -1.902115 -1.353738 21 8 0 -2.803781 -0.043131 -0.743498 22 8 0 0.737374 1.064081 -1.753372 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3290419 0.7687125 0.6748472 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 434.6152605233 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_Cyclobutene_min_PM6_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999514 -0.004542 -0.009666 -0.029270 Ang= -3.57 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) = -0.186892035000 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 0.9953 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011139881 0.008165596 -0.006278205 2 6 -0.002443676 -0.008149619 -0.010122400 3 6 0.009737549 0.001716371 0.024738669 4 8 -0.006801114 0.010342042 -0.008719352 5 6 -0.002760668 -0.006763104 -0.001852082 6 8 -0.000994153 -0.001884674 -0.002076091 7 6 0.003381014 -0.003153608 0.005264626 8 1 0.000193866 0.000488547 -0.000171138 9 1 -0.000458751 0.000831415 -0.000083011 10 1 -0.000424340 0.000608959 0.000662184 11 6 -0.001125933 0.000855973 -0.000207245 12 1 -0.000172531 -0.000142190 0.000246356 13 1 0.000293242 0.000330660 -0.000218814 14 1 0.001048763 0.000803151 0.001182813 15 6 0.004059371 -0.001130683 -0.000635333 16 1 -0.001843668 0.007260496 0.007366416 17 6 0.005366469 -0.004896668 -0.007977313 18 1 -0.000517725 -0.001837462 0.000473653 19 1 -0.001600435 0.000333248 0.004483245 20 1 0.002654376 0.003728896 -0.003292727 21 8 -0.005368162 -0.010780426 -0.009831777 22 8 0.008916387 0.003273081 0.007047526 ------------------------------------------------------------------- Cartesian Forces: Max 0.024738669 RMS 0.005709500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.014724033 RMS 0.003361183 Search for a local minimum. Step number 26 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 25 26 DE= -8.83D-03 DEPred=-8.28D-03 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 7.63D-01 DXNew= 5.0454D+00 2.2883D+00 Trust test= 1.07D+00 RLast= 7.63D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 0 0 -1 1 -1 1 1 0 0 0 1 0 1 1 ITU= 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00209 0.00233 0.00245 0.00257 0.00356 Eigenvalues --- 0.00592 0.00929 0.01285 0.01295 0.01384 Eigenvalues --- 0.01996 0.02723 0.03250 0.03726 0.05030 Eigenvalues --- 0.05546 0.06415 0.07741 0.08163 0.09374 Eigenvalues --- 0.09646 0.10123 0.10310 0.10674 0.11055 Eigenvalues --- 0.11083 0.15270 0.15486 0.15840 0.15984 Eigenvalues --- 0.15997 0.16000 0.16045 0.16213 0.18050 Eigenvalues --- 0.19723 0.21602 0.22038 0.23543 0.25050 Eigenvalues --- 0.27786 0.28962 0.31331 0.33847 0.36987 Eigenvalues --- 0.37005 0.37222 0.37227 0.37228 0.37232 Eigenvalues --- 0.37252 0.37700 0.40292 0.40684 0.40907 Eigenvalues --- 0.42215 0.53374 0.61197 0.69890 0.86743 RFO step: Lambda=-7.15190618D-03 EMin= 2.08826785D-03 Quartic linear search produced a step of 0.53716. Iteration 1 RMS(Cart)= 0.09852435 RMS(Int)= 0.03671848 Iteration 2 RMS(Cart)= 0.07780747 RMS(Int)= 0.00995913 Iteration 3 RMS(Cart)= 0.02689294 RMS(Int)= 0.00112234 Iteration 4 RMS(Cart)= 0.00083259 RMS(Int)= 0.00100951 Iteration 5 RMS(Cart)= 0.00000039 RMS(Int)= 0.00100951 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.00963 -0.00591 -0.00578 -0.05278 -0.05869 2.95094 R2 2.82469 0.00739 0.01514 0.01974 0.03489 2.85957 R3 2.89959 -0.00483 0.01127 -0.01213 -0.00054 2.89905 R4 2.12929 -0.00402 0.00102 -0.03061 -0.02960 2.09970 R5 2.81960 0.01170 0.00172 0.02305 0.02477 2.84437 R6 2.89403 -0.00086 0.00057 -0.00857 -0.00816 2.88587 R7 2.07985 0.00489 -0.00707 0.05286 0.04579 2.12564 R8 2.62911 -0.00911 -0.01255 -0.03404 -0.04660 2.58252 R9 2.29613 -0.01472 0.00313 -0.03108 -0.02794 2.26818 R10 2.73205 0.00409 0.00278 0.00936 0.01214 2.74419 R11 2.60440 0.00016 -0.00444 0.00109 -0.00335 2.60105 R12 2.27431 0.01178 -0.00685 0.04132 0.03447 2.30877 R13 2.72182 -0.00149 0.00165 0.00212 0.00377 2.72558 R14 2.07495 -0.00049 0.00011 -0.00246 -0.00235 2.07260 R15 2.07268 0.00008 0.00066 -0.00027 0.00040 2.07308 R16 2.06255 0.00057 -0.00161 -0.00016 -0.00177 2.06078 R17 2.07935 0.00008 -0.00022 -0.00068 -0.00090 2.07845 R18 2.07014 -0.00034 -0.00010 -0.00189 -0.00199 2.06815 R19 2.06605 -0.00089 0.00171 -0.00164 0.00006 2.06611 R20 2.04423 -0.00970 0.02585 -0.01506 0.01079 2.05502 R21 2.54499 -0.00917 0.00673 -0.00550 0.00121 2.54620 R22 2.01103 -0.00024 0.00045 0.00010 0.00055 2.01157 A1 2.01629 0.00119 -0.00812 0.01288 0.00555 2.02184 A2 1.48510 0.00030 0.00155 0.01296 0.01449 1.49959 A3 1.95932 -0.00108 0.01877 -0.03567 -0.01831 1.94101 A4 2.20660 -0.00139 -0.01738 -0.02356 -0.04142 2.16518 A5 1.86057 0.00031 0.00989 -0.01302 -0.00287 1.85769 A6 1.91317 0.00052 -0.00214 0.04629 0.04445 1.95762 A7 2.08807 0.00056 0.00920 -0.00905 -0.00079 2.08728 A8 1.49491 -0.00162 0.00328 0.00224 0.00549 1.50039 A9 1.99601 -0.00098 0.00679 -0.02515 -0.01817 1.97783 A10 1.94394 0.00158 0.00343 0.03413 0.03755 1.98148 A11 1.89379 0.00001 -0.00987 -0.00646 -0.01676 1.87703 A12 2.02482 0.00038 -0.01050 0.01102 0.00035 2.02517 A13 1.95848 -0.00038 -0.00785 -0.00927 -0.02078 1.93770 A14 2.20338 0.00114 0.00420 0.00786 0.00838 2.21175 A15 2.12112 -0.00072 0.00372 0.00486 0.00490 2.12603 A16 2.02365 0.00161 0.00040 0.00586 0.00626 2.02991 A17 2.16111 -0.00673 0.00471 -0.00945 -0.00476 2.15635 A18 2.13994 0.00412 -0.00360 0.00623 0.00261 2.14255 A19 1.97726 0.00258 -0.00185 0.00381 0.00194 1.97920 A20 2.15236 -0.00582 -0.00832 -0.02130 -0.02962 2.12274 A21 1.79039 -0.00009 0.00176 0.00036 0.00212 1.79251 A22 1.92361 -0.00039 0.00076 -0.00411 -0.00337 1.92024 A23 1.90401 0.00068 -0.00402 0.00209 -0.00195 1.90206 A24 1.93502 0.00046 0.00180 0.00595 0.00775 1.94277 A25 1.94998 0.00032 0.00127 0.00464 0.00590 1.95588 A26 1.95393 -0.00091 -0.00139 -0.00829 -0.00972 1.94421 A27 1.77485 0.00060 -0.00087 0.00600 0.00510 1.77995 A28 1.91278 0.00017 0.00555 0.00288 0.00842 1.92120 A29 1.95135 -0.00251 -0.00578 -0.01523 -0.02102 1.93033 A30 1.93135 0.00028 -0.00007 0.00104 0.00093 1.93228 A31 1.92477 0.00082 -0.00018 0.00357 0.00338 1.92815 A32 1.96045 0.00062 0.00119 0.00202 0.00322 1.96367 A33 2.20338 0.00356 0.01510 0.06228 0.07540 2.27878 A34 1.65409 0.00106 -0.00546 -0.01327 -0.01887 1.63523 A35 2.42221 -0.00466 -0.01127 -0.05097 -0.06221 2.36000 A36 1.64685 0.00022 0.00092 -0.00319 -0.00223 1.64462 A37 2.23121 0.00101 -0.00432 0.01483 0.01042 2.24163 A38 2.40417 -0.00121 0.00345 -0.01068 -0.00743 2.39675 D1 -0.32355 0.00179 0.03100 0.04378 0.07475 -0.24881 D2 -2.28130 0.00082 0.02391 0.00423 0.02801 -2.25329 D3 1.96610 0.00130 0.03304 -0.00544 0.02765 1.99375 D4 1.91529 0.00069 0.00956 0.02738 0.03684 1.95213 D5 -0.04245 -0.00028 0.00247 -0.01217 -0.00990 -0.05235 D6 -2.07824 0.00020 0.01161 -0.02184 -0.01025 -2.08850 D7 -2.46193 0.00132 0.00867 0.08084 0.08932 -2.37261 D8 1.86351 0.00035 0.00158 0.04129 0.04258 1.90609 D9 -0.17228 0.00083 0.01071 0.03162 0.04222 -0.13005 D10 2.36690 0.00000 -0.02068 0.00089 -0.01919 2.34771 D11 -0.88776 -0.00013 -0.03001 0.00792 -0.02147 -0.90923 D12 0.55936 -0.00054 -0.00332 -0.01291 -0.01654 0.54282 D13 -2.69530 -0.00067 -0.01264 -0.00587 -0.01883 -2.71413 D14 -1.72623 -0.00033 0.00601 -0.04730 -0.04159 -1.76782 D15 1.30229 -0.00046 -0.00332 -0.04026 -0.04387 1.25842 D16 3.11418 -0.00027 -0.02914 -0.01128 -0.04368 3.07050 D17 0.04831 0.00048 -0.00296 0.01376 0.01101 0.05932 D18 -1.10424 0.00108 -0.04406 0.00840 -0.03783 -1.14207 D19 2.11307 0.00183 -0.01788 0.03344 0.01686 2.12993 D20 1.16112 0.00075 -0.04955 0.01976 -0.03249 1.12863 D21 -1.90475 0.00150 -0.02337 0.04480 0.02220 -1.88256 D22 -0.59146 -0.00131 -0.00185 -0.11598 -0.11778 -0.70924 D23 2.52836 0.00071 -0.02850 0.06481 0.03627 2.56463 D24 1.10876 -0.00208 0.00850 -0.09613 -0.08746 1.02130 D25 -2.05461 -0.00005 -0.01815 0.08467 0.06658 -1.98803 D26 -2.92502 -0.00040 -0.01058 -0.06127 -0.07191 -2.99692 D27 0.19481 0.00163 -0.03723 0.11953 0.08213 0.27694 D28 0.04834 0.00042 -0.00274 0.01380 0.01129 0.05962 D29 -3.05300 0.00001 -0.00384 -0.00613 -0.01096 -3.06396 D30 -2.04932 0.00025 -0.01443 0.01792 0.00385 -2.04547 D31 1.13253 -0.00016 -0.01554 -0.00202 -0.01840 1.11413 D32 2.05614 -0.00144 0.00511 -0.01170 -0.00629 2.04985 D33 -1.04519 -0.00185 0.00401 -0.03164 -0.02853 -1.07373 D34 -2.75461 -0.00525 -0.27484 -0.11148 -0.38661 -3.14121 D35 0.40759 -0.00720 -0.24960 -0.28261 -0.53193 -0.12434 D36 -3.06995 0.00040 0.00944 0.01282 0.02226 -3.04769 D37 -1.00858 0.00072 0.01280 0.01805 0.03083 -0.97775 D38 1.14339 -0.00023 0.00885 0.00638 0.01525 1.15864 D39 -0.20169 0.00066 0.04891 0.00524 0.05414 -0.14754 D40 3.04357 0.00062 0.05759 -0.00145 0.05614 3.09971 D41 3.08358 0.00019 0.03610 0.00125 0.03733 3.12090 D42 -1.15524 0.00088 0.03787 0.00666 0.04457 -1.11066 D43 1.03023 0.00001 0.03940 0.00048 0.03985 1.07009 D44 -0.05020 -0.00041 0.00318 -0.01362 -0.01047 -0.06067 D45 3.04410 0.00016 0.00412 0.01091 0.01601 3.06011 D46 -3.09907 -0.00023 0.03444 0.00742 0.03752 -3.06155 D47 -0.00477 0.00035 0.03538 0.03194 0.06399 0.05922 Item Value Threshold Converged? Maximum Force 0.014724 0.000450 NO RMS Force 0.003361 0.000300 NO Maximum Displacement 0.824719 0.001800 NO RMS Displacement 0.185364 0.001200 NO Predicted change in Energy=-7.632785D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.613884 -1.638124 0.237019 2 6 0 0.804456 -0.551909 1.013847 3 6 0 0.597623 -0.698542 2.497514 4 8 0 0.330392 -1.997059 2.829265 5 6 0 2.418876 -2.595552 1.088580 6 8 0 2.437672 -3.957608 0.891174 7 6 0 0.110258 -2.268949 4.238661 8 1 0 0.019280 -3.361690 4.262143 9 1 0 0.971742 -1.927865 4.826004 10 1 0 -0.808452 -1.774488 4.556000 11 6 0 1.543283 -4.599100 -0.040937 12 1 0 1.844714 -5.653588 0.042171 13 1 0 0.505972 -4.466476 0.281789 14 1 0 1.716290 -4.230716 -1.055706 15 6 0 0.280597 -1.996324 -0.431960 16 1 0 0.054135 -2.711082 -1.219631 17 6 0 -0.394142 -1.005598 0.183383 18 1 0 -1.376545 -0.596336 0.160847 19 1 0 2.328905 -1.173706 -0.475463 20 1 0 1.168559 0.495317 0.824084 21 8 0 0.524319 0.188235 3.303058 22 8 0 3.205775 -2.218295 1.943649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.561570 0.000000 3 C 2.650554 1.505174 0.000000 4 O 2.914778 2.368320 1.366608 0.000000 5 C 1.513221 2.605459 2.983405 2.783873 0.000000 6 O 2.546871 3.779052 4.072790 3.469954 1.376415 7 C 4.321107 3.718812 2.394848 1.452163 3.919106 8 H 4.659942 4.366096 3.246652 2.003034 4.051731 9 H 4.642745 4.056326 2.659524 2.098352 4.063045 10 H 4.953777 4.079586 2.715156 2.080412 4.807577 11 C 2.974831 4.247139 4.748932 4.059530 2.461031 12 H 4.026810 5.296548 5.668900 4.840586 3.282715 13 H 3.037935 3.993600 4.372089 3.552251 2.794722 14 H 2.898819 4.318346 5.133520 4.690729 2.786637 15 C 1.534111 2.109768 3.219715 3.261606 2.691348 16 H 2.388699 3.195846 4.261790 4.120644 3.306536 17 C 2.105977 1.527135 2.536352 2.916957 3.355653 18 H 3.167616 2.342295 3.060685 3.463540 4.388937 19 H 1.111112 2.220050 3.472997 3.948822 2.115650 20 H 2.257107 1.124839 2.133456 3.306844 3.344656 21 O 3.731399 2.422143 1.200270 2.244459 4.030227 22 O 2.404849 3.067199 3.069018 3.016801 1.221751 6 7 8 9 10 6 O 0.000000 7 C 4.412946 0.000000 8 H 4.191321 1.096773 0.000000 9 H 4.663871 1.097025 1.811346 0.000000 10 H 5.360437 1.090516 1.814029 1.807074 0.000000 11 C 1.442315 5.079184 4.729721 5.581152 5.885653 12 H 1.987147 5.663448 5.137428 6.126022 6.516238 13 H 2.088483 4.543407 4.159404 5.226029 5.219520 14 H 2.094115 5.870109 5.649297 6.360187 6.625603 15 C 3.201608 4.681671 4.895622 5.303636 5.110283 16 H 3.419147 5.476456 5.520357 6.164830 5.914320 17 C 4.151446 4.277353 4.728463 4.926473 4.458993 18 H 5.136124 4.651535 5.139662 5.389908 4.585645 19 H 3.103166 5.323994 5.706711 5.524147 5.959830 20 H 4.630733 4.518905 5.293164 4.682511 4.794558 21 O 5.163925 2.661682 3.711721 2.645266 2.682988 22 O 2.173222 3.853811 4.103231 3.658308 4.809922 11 12 13 14 15 11 C 0.000000 12 H 1.099870 0.000000 13 H 1.094420 1.805237 0.000000 14 H 1.093341 1.801774 1.819160 0.000000 15 C 2.919198 4.005851 2.581063 2.728145 0.000000 16 H 2.677963 3.668331 2.353683 2.258077 1.087469 17 C 4.088666 5.161030 3.577369 4.048536 1.347390 18 H 4.958651 5.997198 4.305401 4.924869 2.248889 19 H 3.541093 4.535607 3.839121 3.171323 2.207750 20 H 5.180903 6.235191 5.035126 5.115564 2.928207 21 O 5.927829 6.819364 5.549301 6.320343 4.333828 22 O 3.517199 4.155640 3.886519 3.906985 3.774845 16 17 18 19 20 16 H 0.000000 17 C 2.253459 0.000000 18 H 2.902536 1.064480 0.000000 19 H 2.844625 2.806658 3.803762 0.000000 20 H 3.962285 2.259486 2.847655 2.412646 0.000000 21 O 5.392757 3.464272 3.755306 4.403253 2.579662 22 O 4.492439 4.186714 5.177527 2.777080 3.573145 21 22 21 O 0.000000 22 O 3.850920 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 0.819273 -0.943374 -0.687861 2 6 0 -0.691631 -1.310828 -0.544170 3 6 0 -1.690663 -0.233681 -0.216698 4 8 0 -1.191978 0.629755 0.717865 5 6 0 1.130112 0.532147 -0.814557 6 8 0 2.134591 1.160795 -0.114312 7 6 0 -2.065536 1.718001 1.119604 8 1 0 -1.422454 2.312210 1.780113 9 1 0 -2.375301 2.295352 0.239732 10 1 0 -2.925827 1.305684 1.647920 11 6 0 2.859224 0.488694 0.936146 12 1 0 3.577962 1.260689 1.247839 13 1 0 2.181775 0.236235 1.757779 14 1 0 3.384105 -0.385968 0.542621 15 6 0 1.026616 -1.757910 0.595507 16 1 0 1.938172 -2.018552 1.128162 17 6 0 -0.264750 -2.135462 0.668221 18 1 0 -0.860824 -2.772005 1.278652 19 1 0 1.270450 -1.437059 -1.575151 20 1 0 -1.093863 -1.891642 -1.419457 21 8 0 -2.830923 -0.175761 -0.586971 22 8 0 0.587052 1.253904 -1.637252 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3360626 0.7942810 0.6653103 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 435.4958090431 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_Cyclobutene_min_PM6_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999595 -0.020754 -0.011178 -0.015931 Ang= -3.26 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) = -0.190657624889 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9952 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 0.000644518 -0.012440038 -0.001023677 2 6 -0.000392834 0.010599013 0.000766842 3 6 -0.006917816 -0.001376187 -0.005885626 4 8 0.000983546 -0.008193459 0.000215576 5 6 0.012024007 0.005585527 0.010394191 6 8 -0.001630920 0.002202033 -0.000642568 7 6 0.000690290 -0.003048346 0.002329670 8 1 0.000212893 0.000538117 -0.000551015 9 1 -0.000469686 0.000294425 -0.000678376 10 1 -0.001138408 0.001067151 0.001138157 11 6 0.000554637 -0.000796120 -0.000593060 12 1 -0.000054092 -0.000045854 0.000314462 13 1 0.000019201 -0.000415355 0.000515487 14 1 0.000286115 -0.000197268 0.000325957 15 6 -0.000688541 0.004675131 -0.006893718 16 1 0.003213331 0.006968177 0.010372253 17 6 0.002331431 -0.004541580 -0.003244665 18 1 -0.000319077 -0.001106443 0.000775032 19 1 0.001861029 0.000133718 -0.002865991 20 1 -0.002643414 -0.005167649 -0.000592454 21 8 0.003210480 0.010839947 0.008193313 22 8 -0.011776689 -0.005574941 -0.012369791 ------------------------------------------------------------------- Cartesian Forces: Max 0.012440038 RMS 0.004883902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017963785 RMS 0.003201802 Search for a local minimum. Step number 27 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 26 27 DE= -3.77D-03 DEPred=-7.63D-03 R= 4.93D-01 Trust test= 4.93D-01 RLast= 7.44D-01 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 1 1 0 0 -1 1 -1 1 1 0 0 0 1 0 1 ITU= 1 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00209 0.00236 0.00244 0.00255 0.00563 Eigenvalues --- 0.00731 0.00957 0.01282 0.01296 0.01370 Eigenvalues --- 0.02229 0.02792 0.03310 0.03972 0.05069 Eigenvalues --- 0.05628 0.06491 0.07552 0.08074 0.09444 Eigenvalues --- 0.10025 0.10299 0.10389 0.11029 0.11041 Eigenvalues --- 0.11230 0.15297 0.15602 0.15680 0.15957 Eigenvalues --- 0.15997 0.16001 0.16038 0.16228 0.18042 Eigenvalues --- 0.18467 0.21586 0.22008 0.23506 0.24989 Eigenvalues --- 0.28451 0.29018 0.31363 0.33355 0.36790 Eigenvalues --- 0.37015 0.37192 0.37224 0.37230 0.37231 Eigenvalues --- 0.37254 0.37414 0.39854 0.40387 0.40701 Eigenvalues --- 0.41249 0.56915 0.60668 0.69420 0.89083 RFO step: Lambda=-3.92106939D-03 EMin= 2.09010742D-03 Quartic linear search produced a step of -0.23094. Iteration 1 RMS(Cart)= 0.10661613 RMS(Int)= 0.00457972 Iteration 2 RMS(Cart)= 0.00732576 RMS(Int)= 0.00075312 Iteration 3 RMS(Cart)= 0.00002268 RMS(Int)= 0.00075302 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00075302 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95094 0.00815 0.01355 0.06768 0.08094 3.03188 R2 2.85957 -0.00194 -0.00806 0.01202 0.00396 2.86353 R3 2.89905 -0.00474 0.00012 -0.02715 -0.02693 2.87212 R4 2.09970 0.00309 0.00684 -0.00414 0.00270 2.10239 R5 2.84437 0.00515 -0.00572 0.03020 0.02448 2.86885 R6 2.88587 -0.00076 0.00188 -0.01412 -0.01229 2.87358 R7 2.12564 -0.00557 -0.01057 -0.03223 -0.04281 2.08283 R8 2.58252 0.00942 0.01076 -0.00232 0.00844 2.59095 R9 2.26818 0.01331 0.00645 0.00129 0.00774 2.27592 R10 2.74419 0.00249 -0.00280 0.01328 0.01047 2.75466 R11 2.60105 -0.00074 0.00077 -0.00414 -0.00337 2.59768 R12 2.30877 -0.01796 -0.00796 -0.02457 -0.03253 2.27625 R13 2.72558 -0.00022 -0.00087 0.00013 -0.00074 2.72484 R14 2.07260 -0.00057 0.00054 -0.00077 -0.00023 2.07237 R15 2.07308 -0.00064 -0.00009 0.00024 0.00015 2.07322 R16 2.06078 0.00177 0.00041 0.00554 0.00595 2.06672 R17 2.07845 0.00005 0.00021 0.00112 0.00133 2.07978 R18 2.06815 0.00008 0.00046 0.00101 0.00146 2.06962 R19 2.06611 -0.00032 -0.00001 0.00031 0.00030 2.06641 R20 2.05502 -0.01276 -0.00249 -0.02913 -0.03162 2.02339 R21 2.54620 -0.00485 -0.00028 -0.00936 -0.00933 2.53686 R22 2.01157 -0.00015 -0.00013 -0.00042 -0.00055 2.01103 A1 2.02184 0.00109 -0.00128 0.01832 0.01679 2.03863 A2 1.49959 -0.00273 -0.00335 -0.01464 -0.01851 1.48108 A3 1.94101 0.00107 0.00423 0.00006 0.00486 1.94587 A4 2.16518 0.00230 0.00957 -0.00806 0.00186 2.16704 A5 1.85769 -0.00108 0.00066 -0.00455 -0.00421 1.85348 A6 1.95762 -0.00062 -0.01027 0.00959 -0.00060 1.95702 A7 2.08728 0.00054 0.00018 0.00654 0.00768 2.09495 A8 1.50039 -0.00186 -0.00127 -0.01030 -0.01241 1.48798 A9 1.97783 0.00059 0.00420 -0.00802 -0.00411 1.97372 A10 1.98148 0.00123 -0.00867 0.01523 0.00695 1.98843 A11 1.87703 -0.00036 0.00387 -0.00267 0.00107 1.87810 A12 2.02517 -0.00028 -0.00008 -0.00096 -0.00096 2.02421 A13 1.93770 -0.00042 0.00480 -0.00523 -0.00368 1.93402 A14 2.21175 -0.00164 -0.00193 -0.00926 -0.01440 2.19735 A15 2.12603 0.00243 -0.00113 0.02968 0.02526 2.15129 A16 2.02991 0.00253 -0.00144 0.01377 0.01233 2.04223 A17 2.15635 0.00235 0.00110 -0.00107 -0.00120 2.15516 A18 2.14255 -0.00114 -0.00060 -0.00367 -0.00551 2.13704 A19 1.97920 -0.00117 -0.00045 0.01336 0.01168 1.99088 A20 2.12274 0.00529 0.00684 -0.00059 0.00625 2.12899 A21 1.79251 -0.00072 -0.00049 -0.00382 -0.00431 1.78819 A22 1.92024 -0.00093 0.00078 -0.00757 -0.00678 1.91345 A23 1.90206 0.00106 0.00045 0.00833 0.00879 1.91085 A24 1.94277 0.00051 -0.00179 0.00485 0.00305 1.94582 A25 1.95588 0.00044 -0.00136 0.00579 0.00443 1.96031 A26 1.94421 -0.00039 0.00224 -0.00734 -0.00508 1.93913 A27 1.77995 -0.00040 -0.00118 0.00009 -0.00108 1.77887 A28 1.92120 -0.00018 -0.00194 0.00294 0.00100 1.92220 A29 1.93033 -0.00001 0.00485 -0.01218 -0.00733 1.92300 A30 1.93228 -0.00030 -0.00021 -0.00116 -0.00137 1.93091 A31 1.92815 0.00015 -0.00078 0.00331 0.00252 1.93067 A32 1.96367 0.00063 -0.00074 0.00623 0.00548 1.96915 A33 2.27878 -0.00314 -0.01741 0.00456 -0.01293 2.26585 A34 1.63523 0.00440 0.00436 0.02300 0.02652 1.66175 A35 2.36000 -0.00110 0.01437 -0.02121 -0.00732 2.35267 A36 1.64462 0.00028 0.00052 0.00778 0.00774 1.65236 A37 2.24163 0.00019 -0.00241 -0.00236 -0.00462 2.23701 A38 2.39675 -0.00046 0.00172 -0.00565 -0.00364 2.39311 D1 -0.24881 -0.00024 -0.01726 0.07101 0.05377 -0.19504 D2 -2.25329 -0.00067 -0.00647 0.05816 0.05167 -2.20162 D3 1.99375 0.00038 -0.00639 0.06492 0.05872 2.05247 D4 1.95213 0.00118 -0.00851 0.05863 0.05003 2.00216 D5 -0.05235 0.00074 0.00229 0.04579 0.04793 -0.00442 D6 -2.08850 0.00180 0.00237 0.05255 0.05497 -2.03352 D7 -2.37261 -0.00047 -0.02063 0.06324 0.04253 -2.33008 D8 1.90609 -0.00091 -0.00983 0.05040 0.04043 1.94652 D9 -0.13005 0.00015 -0.00975 0.05715 0.04747 -0.08258 D10 2.34771 -0.00107 0.00443 -0.07473 -0.07059 2.27712 D11 -0.90923 -0.00075 0.00496 0.02361 0.02808 -0.88115 D12 0.54282 0.00029 0.00382 -0.06412 -0.05991 0.48291 D13 -2.71413 0.00061 0.00435 0.03422 0.03877 -2.67536 D14 -1.76782 0.00023 0.00960 -0.06566 -0.05587 -1.82369 D15 1.25842 0.00054 0.01013 0.03267 0.04280 1.30122 D16 3.07050 0.00050 0.01009 -0.00868 0.00266 3.07315 D17 0.05932 -0.00074 -0.00254 -0.05192 -0.05431 0.00501 D18 -1.14207 0.00052 0.00874 0.00102 0.01051 -1.13157 D19 2.12993 -0.00072 -0.00389 -0.04222 -0.04645 2.08348 D20 1.12863 0.00051 0.00750 -0.00354 0.00494 1.13357 D21 -1.88256 -0.00073 -0.00513 -0.04677 -0.05202 -1.93457 D22 -0.70924 0.00214 0.02720 0.01775 0.04457 -0.66466 D23 2.56463 -0.00123 -0.00838 -0.11425 -0.12192 2.44271 D24 1.02130 0.00087 0.02020 0.01801 0.03742 1.05871 D25 -1.98803 -0.00250 -0.01538 -0.11399 -0.12908 -2.11710 D26 -2.99692 0.00115 0.01661 0.02630 0.04246 -2.95447 D27 0.27694 -0.00222 -0.01897 -0.10570 -0.12404 0.15290 D28 0.05962 -0.00084 -0.00261 -0.05253 -0.05462 0.00500 D29 -3.06396 -0.00071 0.00253 -0.04124 -0.03756 -3.10152 D30 -2.04547 -0.00079 -0.00089 -0.05765 -0.05852 -2.10400 D31 1.11413 -0.00066 0.00425 -0.04636 -0.04147 1.07267 D32 2.04985 -0.00115 0.00145 -0.06684 -0.06555 1.98430 D33 -1.07373 -0.00102 0.00659 -0.05555 -0.04849 -1.12222 D34 -3.14121 -0.00203 0.08928 -0.27607 -0.18834 2.95363 D35 -0.12434 0.00081 0.12284 -0.15487 -0.03047 -0.15481 D36 -3.04769 0.00024 -0.00514 0.01121 0.00606 -3.04163 D37 -0.97775 0.00001 -0.00712 0.01133 0.00424 -0.97351 D38 1.15864 -0.00037 -0.00352 0.00280 -0.00073 1.15791 D39 -0.14754 -0.00003 -0.01250 0.08508 0.07290 -0.07464 D40 3.09971 -0.00029 -0.01297 -0.00406 -0.01735 3.08236 D41 3.12090 0.00016 -0.00862 0.01682 0.00821 3.12912 D42 -1.11066 -0.00047 -0.01029 0.01680 0.00650 -1.10416 D43 1.07009 0.00020 -0.00920 0.01826 0.00905 1.07914 D44 -0.06067 0.00058 0.00242 0.05144 0.05539 -0.00528 D45 3.06011 0.00044 -0.00370 0.03848 0.03568 3.09579 D46 -3.06155 -0.00053 -0.00866 0.00117 -0.00581 -3.06737 D47 0.05922 -0.00067 -0.01478 -0.01179 -0.02552 0.03371 Item Value Threshold Converged? Maximum Force 0.017964 0.000450 NO RMS Force 0.003202 0.000300 NO Maximum Displacement 0.313712 0.001800 NO RMS Displacement 0.106676 0.001200 NO Predicted change in Energy=-2.774180D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.632972 -1.640951 0.261093 2 6 0 0.741568 -0.533751 1.005144 3 6 0 0.460286 -0.658257 2.491782 4 8 0 0.257607 -1.968491 2.841143 5 6 0 2.370955 -2.628843 1.141793 6 8 0 2.332978 -3.989758 0.951839 7 6 0 0.216058 -2.275018 4.265649 8 1 0 0.153599 -3.369882 4.270281 9 1 0 1.137751 -1.923052 4.745477 10 1 0 -0.664826 -1.806883 4.713971 11 6 0 1.504659 -4.596788 -0.060358 12 1 0 1.735317 -5.665263 0.067795 13 1 0 0.447782 -4.402106 0.150736 14 1 0 1.809215 -4.253431 -1.052874 15 6 0 0.355704 -1.962208 -0.497431 16 1 0 0.188981 -2.653549 -1.297883 17 6 0 -0.389809 -1.031762 0.119541 18 1 0 -1.388413 -0.668514 0.061724 19 1 0 2.402132 -1.173056 -0.392520 20 1 0 1.085175 0.496277 0.815954 21 8 0 0.447646 0.246744 3.286332 22 8 0 3.060257 -2.280914 2.066305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.604401 0.000000 3 C 2.704968 1.518129 0.000000 4 O 2.942034 2.379829 1.371074 0.000000 5 C 1.515316 2.657627 3.058813 2.791074 0.000000 6 O 2.546377 3.805182 4.120352 3.458635 1.374632 7 C 4.294899 3.733506 2.412502 1.457705 3.811463 8 H 4.609917 4.364684 3.257304 2.004283 3.905541 9 H 4.520456 4.009639 2.671667 2.098382 3.873689 10 H 5.013535 4.165839 2.742872 2.093917 4.759417 11 C 2.976032 4.269177 4.807927 4.108745 2.463421 12 H 4.030251 5.310232 5.707147 4.851928 3.282888 13 H 3.006798 3.972467 4.415548 3.632759 2.797365 14 H 2.929611 4.383072 5.225846 4.774075 2.787722 15 C 1.519861 2.108817 3.262916 3.340020 2.681920 16 H 2.353905 3.178494 4.291429 4.195897 3.273170 17 C 2.117260 1.520632 2.547488 2.950208 3.349251 18 H 3.180275 2.333457 3.053355 3.482024 4.375190 19 H 1.112539 2.262664 3.514966 3.960843 2.115279 20 H 2.275015 1.102187 2.128811 3.295654 3.394963 21 O 3.757720 2.428864 1.204365 2.267504 4.070278 22 O 2.388616 3.091109 3.094171 2.924522 1.204539 6 7 8 9 10 6 O 0.000000 7 C 4.289874 0.000000 8 H 4.018209 1.096654 0.000000 9 H 4.482357 1.097102 1.813197 0.000000 10 H 5.282558 1.093664 1.819243 1.806592 0.000000 11 C 1.441922 5.075967 4.699479 5.511763 5.940072 12 H 1.986467 5.605701 5.042966 6.020127 6.498826 13 H 2.089441 4.637964 4.257075 5.266252 5.366209 14 H 2.088713 5.893976 5.644263 6.285093 6.735204 15 C 3.181345 4.775383 4.975287 5.301058 5.312657 16 H 3.382814 5.576460 5.614165 6.160843 6.130924 17 C 4.105610 4.370695 4.794866 4.952486 4.667466 18 H 5.066727 4.777884 5.233273 5.467441 4.843849 19 H 3.121842 5.262298 5.623492 5.344171 5.990345 20 H 4.658324 4.509527 5.267580 4.614874 4.854028 21 O 5.191559 2.715139 3.759602 2.704324 2.737359 22 O 2.165899 3.595361 3.806840 3.316935 4.594681 11 12 13 14 15 11 C 0.000000 12 H 1.100575 0.000000 13 H 1.095195 1.805599 0.000000 14 H 1.093497 1.804059 1.823261 0.000000 15 C 2.907257 3.991920 2.526203 2.769641 0.000000 16 H 2.653047 3.650569 2.285373 2.290155 1.070734 17 C 4.041137 5.097859 3.473004 4.073010 1.342451 18 H 4.880175 5.892811 4.161640 4.931408 2.242374 19 H 3.554959 4.564697 3.813316 3.205671 2.195822 20 H 5.184901 6.240753 4.984269 5.155237 2.881190 21 O 5.981422 6.853386 5.607475 6.397980 4.382326 22 O 3.507970 4.147690 3.872194 3.896820 3.740177 16 17 18 19 20 16 H 0.000000 17 C 2.230310 0.000000 18 H 2.876989 1.064191 0.000000 19 H 2.812398 2.842025 3.850861 0.000000 20 H 3.897803 2.235055 2.836236 2.445702 0.000000 21 O 5.430804 3.516315 3.821898 4.401113 2.563489 22 O 4.438564 4.153700 5.138954 2.776022 3.630029 21 22 21 O 0.000000 22 O 3.834483 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 0.822164 -0.917959 -0.732356 2 6 0 -0.701902 -1.358448 -0.492994 3 6 0 -1.741798 -0.320402 -0.111166 4 8 0 -1.211853 0.606509 0.748972 5 6 0 1.098318 0.569583 -0.816863 6 8 0 2.088148 1.199037 -0.100177 7 6 0 -2.011084 1.796303 1.014539 8 1 0 -1.334061 2.404258 1.626650 9 1 0 -2.254789 2.295395 0.068416 10 1 0 -2.918429 1.512995 1.555429 11 6 0 2.893710 0.497435 0.868309 12 1 0 3.568063 1.292207 1.221647 13 1 0 2.265350 0.131985 1.687492 14 1 0 3.460834 -0.300118 0.380439 15 6 0 1.117714 -1.772837 0.489040 16 1 0 2.055617 -2.018639 0.943342 17 6 0 -0.156117 -2.147627 0.686682 18 1 0 -0.687428 -2.781854 1.355985 19 1 0 1.233461 -1.363424 -1.665169 20 1 0 -1.114940 -1.954518 -1.323004 21 8 0 -2.873298 -0.270489 -0.520694 22 8 0 0.472040 1.303121 -1.538398 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3397276 0.8064703 0.6532644 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 435.3721778866 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_Cyclobutene_min_PM6_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999905 0.001678 -0.011013 -0.008074 Ang= 1.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.191199543752 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9952 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 -0.001457129 0.002828816 0.003503298 2 6 -0.000220008 -0.010729912 0.004138928 3 6 0.010377313 -0.003046942 -0.004515793 4 8 -0.001271878 -0.000874113 0.001327988 5 6 -0.013306418 0.004237298 -0.000387169 6 8 0.000285406 -0.001445760 -0.002377121 7 6 -0.000920536 0.000631043 -0.000353622 8 1 0.000027312 0.000782293 -0.000558452 9 1 -0.000422931 -0.000028946 -0.000889868 10 1 0.000203827 0.000087432 -0.000323551 11 6 0.001146804 -0.000883448 -0.000458350 12 1 -0.000157175 0.000266727 0.000082235 13 1 0.000373871 -0.000702100 0.000371990 14 1 -0.000341724 -0.000456829 0.000129240 15 6 -0.002537272 -0.001415755 -0.003380516 16 1 0.001012819 0.001566092 0.002662702 17 6 0.000196399 0.002071837 -0.003583389 18 1 -0.000913577 -0.000800241 0.000351122 19 1 0.000606680 0.001721604 -0.000627545 20 1 0.001619915 0.002955447 -0.002264385 21 8 -0.002589760 0.001554553 0.002220912 22 8 0.008288061 0.001680904 0.004931346 ------------------------------------------------------------------- Cartesian Forces: Max 0.013306418 RMS 0.003222696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.009512501 RMS 0.001988836 Search for a local minimum. Step number 28 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 27 28 DE= -5.42D-04 DEPred=-2.77D-03 R= 1.95D-01 Trust test= 1.95D-01 RLast= 4.22D-01 DXMaxT set to 3.00D+00 ITU= 0 0 1 1 1 1 1 1 0 0 -1 1 -1 1 1 0 0 0 1 0 ITU= 1 1 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00212 0.00230 0.00243 0.00263 0.00709 Eigenvalues --- 0.00834 0.00999 0.01282 0.01296 0.01407 Eigenvalues --- 0.02463 0.02813 0.03259 0.04024 0.04988 Eigenvalues --- 0.05685 0.06580 0.07905 0.08373 0.09237 Eigenvalues --- 0.10186 0.10343 0.10553 0.11041 0.11089 Eigenvalues --- 0.12493 0.15277 0.15639 0.15775 0.15940 Eigenvalues --- 0.15996 0.16009 0.16032 0.16323 0.18097 Eigenvalues --- 0.19084 0.21483 0.21968 0.23325 0.25105 Eigenvalues --- 0.27620 0.28651 0.31274 0.31938 0.36634 Eigenvalues --- 0.36992 0.37141 0.37220 0.37226 0.37231 Eigenvalues --- 0.37232 0.37355 0.39486 0.40428 0.40693 Eigenvalues --- 0.41237 0.55176 0.60750 0.71318 0.85694 RFO step: Lambda=-2.34594953D-03 EMin= 2.11948899D-03 Quartic linear search produced a step of -0.43819. Iteration 1 RMS(Cart)= 0.10217232 RMS(Int)= 0.00550925 Iteration 2 RMS(Cart)= 0.01017277 RMS(Int)= 0.00141507 Iteration 3 RMS(Cart)= 0.00006133 RMS(Int)= 0.00141488 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00141488 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.03188 -0.00951 -0.03547 0.01993 -0.01556 3.01632 R2 2.86353 -0.00223 -0.00173 -0.02646 -0.02820 2.83533 R3 2.87212 0.00118 0.01180 -0.01656 -0.00495 2.86717 R4 2.10239 0.00151 -0.00118 0.04506 0.04387 2.14627 R5 2.86885 -0.00396 -0.01073 -0.01817 -0.02890 2.83995 R6 2.87358 0.00225 0.00539 -0.01603 -0.01044 2.86314 R7 2.08283 0.00366 0.01876 -0.00738 0.01138 2.09421 R8 2.59095 -0.00042 -0.00370 0.02053 0.01683 2.60779 R9 2.27592 0.00266 -0.00339 0.03010 0.02671 2.30263 R10 2.75466 -0.00235 -0.00459 -0.00025 -0.00484 2.74982 R11 2.59768 0.00346 0.00148 0.00220 0.00367 2.60135 R12 2.27625 0.00901 0.01425 -0.01937 -0.00512 2.27113 R13 2.72484 0.00007 0.00033 -0.00478 -0.00446 2.72038 R14 2.07237 -0.00078 0.00010 -0.00311 -0.00302 2.06936 R15 2.07322 -0.00075 -0.00006 -0.00371 -0.00377 2.06945 R16 2.06672 -0.00026 -0.00261 0.00297 0.00036 2.06709 R17 2.07978 -0.00028 -0.00058 -0.00094 -0.00152 2.07826 R18 2.06962 -0.00041 -0.00064 -0.00114 -0.00178 2.06783 R19 2.06641 -0.00036 -0.00013 -0.00263 -0.00276 2.06365 R20 2.02339 -0.00316 0.01386 -0.03937 -0.02552 1.99788 R21 2.53686 -0.00104 0.00409 -0.00074 0.00336 2.54023 R22 2.01103 0.00057 0.00024 0.00092 0.00116 2.01219 A1 2.03863 -0.00306 -0.00736 -0.01466 -0.02177 2.01686 A2 1.48108 0.00179 0.00811 -0.01024 -0.00192 1.47916 A3 1.94587 -0.00009 -0.00213 0.01181 0.00956 1.95543 A4 2.16704 0.00102 -0.00082 0.01901 0.01802 2.18506 A5 1.85348 0.00099 0.00185 0.01073 0.01270 1.86618 A6 1.95702 -0.00090 0.00026 -0.02071 -0.02050 1.93652 A7 2.09495 -0.00181 -0.00336 -0.01240 -0.01620 2.07875 A8 1.48798 0.00127 0.00544 0.00210 0.00804 1.49602 A9 1.97372 -0.00086 0.00180 -0.00433 -0.00235 1.97137 A10 1.98843 0.00091 -0.00304 0.00987 0.00673 1.99516 A11 1.87810 0.00146 -0.00047 0.01163 0.01124 1.88934 A12 2.02421 -0.00131 0.00042 -0.01064 -0.01033 2.01389 A13 1.93402 0.00026 0.00161 0.00272 0.00481 1.93883 A14 2.19735 0.00127 0.00631 0.00326 0.01005 2.20740 A15 2.15129 -0.00143 -0.01107 -0.00532 -0.01592 2.13537 A16 2.04223 -0.00210 -0.00540 -0.00072 -0.00612 2.03611 A17 2.15516 0.00231 0.00052 -0.00407 -0.01142 2.14374 A18 2.13704 0.00015 0.00241 0.02197 0.01604 2.15309 A19 1.99088 -0.00250 -0.00512 -0.02069 -0.03365 1.95723 A20 2.12899 0.00639 -0.00274 0.02231 0.01957 2.14856 A21 1.78819 -0.00067 0.00189 -0.00374 -0.00185 1.78634 A22 1.91345 -0.00087 0.00297 -0.00750 -0.00453 1.90893 A23 1.91085 -0.00012 -0.00385 0.00472 0.00087 1.91172 A24 1.94582 0.00055 -0.00134 0.00306 0.00173 1.94754 A25 1.96031 0.00050 -0.00194 0.00364 0.00170 1.96201 A26 1.93913 0.00046 0.00223 -0.00065 0.00158 1.94070 A27 1.77887 -0.00036 0.00047 -0.00268 -0.00221 1.77666 A28 1.92220 -0.00017 -0.00044 -0.00150 -0.00195 1.92026 A29 1.92300 0.00098 0.00321 0.00109 0.00430 1.92730 A30 1.93091 -0.00053 0.00060 -0.00429 -0.00370 1.92721 A31 1.93067 -0.00016 -0.00111 0.00090 -0.00020 1.93047 A32 1.96915 0.00020 -0.00240 0.00561 0.00320 1.97235 A33 2.26585 0.00004 0.00567 -0.02247 -0.01671 2.24914 A34 1.66175 -0.00143 -0.01162 0.01176 0.00062 1.66237 A35 2.35267 0.00142 0.00321 0.01271 0.01610 2.36878 A36 1.65236 -0.00163 -0.00339 -0.00346 -0.00685 1.64551 A37 2.23701 0.00130 0.00202 0.00599 0.00715 2.24417 A38 2.39311 0.00037 0.00159 -0.00060 0.00017 2.39328 D1 -0.19504 -0.00035 -0.02356 0.01320 -0.01042 -0.20546 D2 -2.20162 -0.00185 -0.02264 0.00260 -0.02008 -2.22169 D3 2.05247 -0.00086 -0.02573 0.01383 -0.01200 2.04046 D4 2.00216 0.00105 -0.02192 0.02558 0.00370 2.00586 D5 -0.00442 -0.00045 -0.02100 0.01498 -0.00595 -0.01037 D6 -2.03352 0.00053 -0.02409 0.02621 0.00212 -2.03140 D7 -2.33008 0.00077 -0.01863 0.00002 -0.01862 -2.34870 D8 1.94652 -0.00073 -0.01772 -0.01057 -0.02827 1.91825 D9 -0.08258 0.00025 -0.02080 0.00065 -0.02019 -0.10277 D10 2.27712 0.00222 0.03093 0.06536 0.09661 2.37373 D11 -0.88115 -0.00116 -0.01231 -0.15152 -0.16406 -1.04521 D12 0.48291 0.00154 0.02625 0.07863 0.10523 0.58814 D13 -2.67536 -0.00184 -0.01699 -0.13825 -0.15544 -2.83080 D14 -1.82369 0.00075 0.02448 0.07943 0.10407 -1.71962 D15 1.30122 -0.00263 -0.01876 -0.13745 -0.15660 1.14463 D16 3.07315 0.00091 -0.00116 0.00933 0.00786 3.08102 D17 0.00501 0.00052 0.02380 -0.01701 0.00670 0.01171 D18 -1.13157 -0.00130 -0.00460 -0.01106 -0.01580 -1.14736 D19 2.08348 -0.00169 0.02036 -0.03740 -0.01697 2.06651 D20 1.13357 0.00035 -0.00217 0.00193 -0.00052 1.13305 D21 -1.93457 -0.00005 0.02279 -0.02441 -0.00169 -1.93626 D22 -0.66466 -0.00289 -0.01953 -0.08393 -0.10353 -0.76819 D23 2.44271 0.00044 0.05342 -0.06275 -0.00945 2.43325 D24 1.05871 -0.00165 -0.01640 -0.08147 -0.09775 0.96096 D25 -2.11710 0.00168 0.05656 -0.06029 -0.00368 -2.12078 D26 -2.95447 -0.00146 -0.01860 -0.07818 -0.09674 -3.05121 D27 0.15290 0.00186 0.05435 -0.05701 -0.00267 0.15023 D28 0.00500 0.00052 0.02394 -0.01699 0.00669 0.01169 D29 -3.10152 -0.00044 0.01646 -0.06458 -0.04868 3.13299 D30 -2.10400 0.00177 0.02565 -0.00591 0.01970 -2.08430 D31 1.07267 0.00081 0.01817 -0.05350 -0.03567 1.03700 D32 1.98430 0.00003 0.02872 -0.02207 0.00675 1.99105 D33 -1.12222 -0.00093 0.02125 -0.06967 -0.04862 -1.17084 D34 2.95363 0.00287 0.08253 0.04231 0.12495 3.07858 D35 -0.15481 -0.00041 0.01335 0.02160 0.03483 -0.11997 D36 -3.04163 -0.00001 -0.00266 -0.00409 -0.00674 -3.04837 D37 -0.97351 -0.00011 -0.00186 -0.00587 -0.00773 -0.98124 D38 1.15791 -0.00017 0.00032 -0.00844 -0.00812 1.14979 D39 -0.07464 -0.00165 -0.03194 -0.08610 -0.11525 -0.18989 D40 3.08236 0.00145 0.00760 0.11399 0.11880 -3.08202 D41 3.12912 -0.00002 -0.00360 -0.01315 -0.01675 3.11237 D42 -1.10416 -0.00089 -0.00285 -0.02012 -0.02297 -1.12713 D43 1.07914 -0.00006 -0.00396 -0.01324 -0.01720 1.06193 D44 -0.00528 -0.00053 -0.02427 0.01787 -0.00703 -0.01232 D45 3.09579 0.00061 -0.01564 0.07308 0.05680 -3.13059 D46 -3.06737 -0.00084 0.00255 -0.00815 -0.00591 -3.07328 D47 0.03371 0.00029 0.01118 0.04706 0.05792 0.09163 Item Value Threshold Converged? Maximum Force 0.009513 0.000450 NO RMS Force 0.001989 0.000300 NO Maximum Displacement 0.392356 0.001800 NO RMS Displacement 0.102272 0.001200 NO Predicted change in Energy=-2.110115D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.618930 -1.648168 0.246760 2 6 0 0.768941 -0.538284 1.017106 3 6 0 0.563316 -0.673531 2.499652 4 8 0 0.242371 -1.971806 2.839981 5 6 0 2.379465 -2.602504 1.119692 6 8 0 2.413518 -3.959254 0.889405 7 6 0 0.096091 -2.257618 4.259261 8 1 0 -0.054027 -3.342320 4.265484 9 1 0 1.015206 -1.975080 4.783340 10 1 0 -0.767369 -1.714767 4.654569 11 6 0 1.553373 -4.617616 -0.058780 12 1 0 1.891536 -5.661299 0.017815 13 1 0 0.509755 -4.530164 0.258394 14 1 0 1.727669 -4.229947 -1.064700 15 6 0 0.312179 -1.959772 -0.458454 16 1 0 0.126378 -2.652088 -1.235574 17 6 0 -0.400005 -1.014676 0.179155 18 1 0 -1.406594 -0.667471 0.185307 19 1 0 2.368624 -1.188175 -0.471786 20 1 0 1.114627 0.493525 0.807353 21 8 0 0.599499 0.225827 3.320986 22 8 0 3.224110 -2.254267 1.900525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.596169 0.000000 3 C 2.672032 1.502835 0.000000 4 O 2.953718 2.378052 1.379981 0.000000 5 C 1.500393 2.620174 2.987243 2.815021 0.000000 6 O 2.526951 3.797891 4.100258 3.531087 1.376577 7 C 4.334816 3.731005 2.413266 1.455143 3.897387 8 H 4.671089 4.369422 3.259096 1.999555 4.045394 9 H 4.588236 4.038508 2.667108 2.091394 3.959442 10 H 5.012747 4.120133 2.738350 2.092456 4.815184 11 C 2.985846 4.291132 4.804330 4.137856 2.476267 12 H 4.028889 5.338921 5.727260 4.929171 3.287618 13 H 3.088091 4.071600 4.460910 3.644350 2.820199 14 H 2.897815 4.345279 5.168018 4.748878 2.800888 15 C 1.517241 2.099175 3.235410 3.299196 2.679052 16 H 2.330854 3.155253 4.249413 4.133569 3.259776 17 C 2.117069 1.515106 2.535562 2.899783 3.336354 18 H 3.181091 2.332709 3.039206 3.386395 4.353352 19 H 1.135757 2.279944 3.514746 4.012833 2.129143 20 H 2.270558 1.108208 2.128342 3.312138 3.358983 21 O 3.741919 2.433195 1.218501 2.277827 4.001678 22 O 2.383044 3.122961 3.152381 3.138970 1.201830 6 7 8 9 10 6 O 0.000000 7 C 4.429668 0.000000 8 H 4.226973 1.095058 0.000000 9 H 4.588568 1.095107 1.811292 0.000000 10 H 5.415924 1.093856 1.819113 1.806079 0.000000 11 C 1.439564 5.132127 4.786374 5.542450 6.002336 12 H 1.982193 5.727000 5.215896 6.088218 6.644124 13 H 2.085288 4.619796 4.217297 5.221022 5.374371 14 H 2.088585 5.907342 5.689744 6.308059 6.727658 15 C 3.198480 4.732044 4.935700 5.288751 5.231487 16 H 3.384558 5.509059 5.547126 6.121739 6.030849 17 C 4.134115 4.293982 4.715475 4.911590 4.544713 18 H 5.091645 4.624255 5.062815 5.358812 4.634624 19 H 3.087675 5.356390 5.740323 5.483367 6.032518 20 H 4.639083 4.530107 5.295104 4.681065 4.818665 21 O 5.168961 2.702088 3.748446 2.674937 2.722623 22 O 2.141590 3.917671 4.186057 3.642503 4.879316 11 12 13 14 15 11 C 0.000000 12 H 1.099770 0.000000 13 H 1.094251 1.801850 0.000000 14 H 1.092036 1.802071 1.823191 0.000000 15 C 2.960479 4.052469 2.675785 2.743144 0.000000 16 H 2.698974 3.707037 2.430245 2.254545 1.057232 17 C 4.105298 5.183463 3.632162 4.051190 1.344231 18 H 4.942128 5.986989 4.312556 4.906869 2.244694 19 H 3.549123 4.525059 3.893257 3.164608 2.196475 20 H 5.202542 6.253704 5.089664 5.117772 2.874866 21 O 5.982611 6.873030 5.657470 6.353025 4.375335 22 O 3.495091 4.114392 3.904360 3.864610 3.759103 16 17 18 19 20 16 H 0.000000 17 C 2.227028 0.000000 18 H 2.882293 1.064805 0.000000 19 H 2.784615 2.849409 3.867192 0.000000 20 H 3.878797 2.227872 2.844539 2.456994 0.000000 21 O 5.410035 3.522635 3.828168 4.417502 2.579800 22 O 4.425983 4.199276 5.186841 2.737932 3.632535 21 22 21 O 0.000000 22 O 3.880356 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 0.825193 -0.930003 -0.680847 2 6 0 -0.710555 -1.330395 -0.510789 3 6 0 -1.715646 -0.257231 -0.199941 4 8 0 -1.241737 0.600430 0.771744 5 6 0 1.102978 0.540777 -0.784884 6 8 0 2.132489 1.155442 -0.108676 7 6 0 -2.086816 1.736062 1.108824 8 1 0 -1.457805 2.296631 1.808295 9 1 0 -2.296324 2.314541 0.202884 10 1 0 -3.010939 1.379311 1.572771 11 6 0 2.892111 0.504860 0.926728 12 1 0 3.621646 1.283460 1.193289 13 1 0 2.245542 0.279201 1.780198 14 1 0 3.399107 -0.377384 0.530315 15 6 0 1.038626 -1.774523 0.561430 16 1 0 1.943776 -2.019014 1.049965 17 6 0 -0.252354 -2.124283 0.695586 18 1 0 -0.836802 -2.708543 1.367056 19 1 0 1.295189 -1.420435 -1.591080 20 1 0 -1.096422 -1.932636 -1.357274 21 8 0 -2.835823 -0.156199 -0.668706 22 8 0 0.649049 1.239487 -1.650995 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3294280 0.7815600 0.6575428 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 434.3495859029 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_Cyclobutene_min_PM6_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999883 0.000206 0.013112 0.007910 Ang= 1.75 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) = -0.190416529716 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 0.9952 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 -0.002531103 0.011277664 -0.001039854 2 6 0.006612447 -0.002108789 0.000569282 3 6 -0.001614195 0.009819264 0.017253787 4 8 0.001707200 0.005365276 -0.000924966 5 6 0.006632095 -0.004920495 -0.019056387 6 8 -0.004510221 -0.004939896 0.000361522 7 6 0.000239429 0.000395621 -0.000410050 8 1 -0.000254455 -0.000096732 -0.000088417 9 1 0.000178752 0.000271888 0.000521324 10 1 0.000250188 0.000098644 -0.000231783 11 6 -0.000869420 -0.000205433 0.000846799 12 1 -0.000005972 -0.000425424 -0.000100586 13 1 -0.000157954 0.000232279 -0.000315693 14 1 -0.000195117 -0.000027070 -0.000225826 15 6 -0.003019340 0.000884355 0.000176666 16 1 -0.001324374 -0.002903756 -0.002437174 17 6 -0.003009421 -0.003613338 -0.003794306 18 1 -0.000108714 0.000373041 -0.000819779 19 1 -0.004593533 -0.002901427 0.007023657 20 1 0.001039553 0.001599306 -0.001243356 21 8 -0.000046796 -0.015838946 -0.012588363 22 8 0.005580952 0.007663966 0.016523505 ------------------------------------------------------------------- Cartesian Forces: Max 0.019056387 RMS 0.005520314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.020177116 RMS 0.003249013 Search for a local minimum. Step number 29 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 27 29 28 DE= 7.83D-04 DEPred=-2.11D-03 R=-3.71D-01 Trust test=-3.71D-01 RLast= 4.57D-01 DXMaxT set to 1.50D+00 ITU= -1 0 0 1 1 1 1 1 1 0 0 -1 1 -1 1 1 0 0 0 1 ITU= 0 1 1 0 1 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.58255. Iteration 1 RMS(Cart)= 0.05932611 RMS(Int)= 0.00179501 Iteration 2 RMS(Cart)= 0.00345747 RMS(Int)= 0.00036681 Iteration 3 RMS(Cart)= 0.00000675 RMS(Int)= 0.00036680 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036680 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01632 -0.00448 0.00906 0.00000 0.00910 3.02542 R2 2.83533 0.00381 0.01643 0.00000 0.01643 2.85176 R3 2.86717 0.00438 0.00288 0.00000 0.00292 2.87009 R4 2.14627 -0.00865 -0.02556 0.00000 -0.02556 2.12071 R5 2.83995 0.00342 0.01684 0.00000 0.01684 2.85678 R6 2.86314 0.00653 0.00608 0.00000 0.00604 2.86918 R7 2.09421 0.00205 -0.00663 0.00000 -0.00663 2.08758 R8 2.60779 -0.00645 -0.00980 0.00000 -0.00980 2.59798 R9 2.30263 -0.02018 -0.01556 0.00000 -0.01556 2.28707 R10 2.74982 -0.00038 0.00282 0.00000 0.00282 2.75264 R11 2.60135 0.00505 -0.00214 0.00000 -0.00214 2.59921 R12 2.27113 0.01688 0.00298 0.00000 0.00298 2.27411 R13 2.72038 0.00079 0.00260 0.00000 0.00260 2.72298 R14 2.06936 0.00013 0.00176 0.00000 0.00176 2.07112 R15 2.06945 0.00047 0.00220 0.00000 0.00220 2.07165 R16 2.06709 -0.00023 -0.00021 0.00000 -0.00021 2.06688 R17 2.07826 0.00039 0.00089 0.00000 0.00089 2.07915 R18 2.06783 0.00008 0.00104 0.00000 0.00104 2.06887 R19 2.06365 0.00017 0.00161 0.00000 0.00161 2.06526 R20 1.99788 0.00393 0.01486 0.00000 0.01486 2.01274 R21 2.54023 -0.00162 -0.00196 0.00000 -0.00200 2.53823 R22 2.01219 0.00022 -0.00068 0.00000 -0.00068 2.01151 A1 2.01686 -0.00048 0.01268 0.00000 0.01262 2.02948 A2 1.47916 0.00189 0.00112 0.00000 0.00112 1.48028 A3 1.95543 -0.00067 -0.00557 0.00000 -0.00557 1.94986 A4 2.18506 -0.00111 -0.01050 0.00000 -0.01049 2.17458 A5 1.86618 0.00011 -0.00740 0.00000 -0.00740 1.85878 A6 1.93652 0.00041 0.01194 0.00000 0.01194 1.94846 A7 2.07875 0.00003 0.00944 0.00000 0.00946 2.08821 A8 1.49602 -0.00059 -0.00469 0.00000 -0.00472 1.49131 A9 1.97137 -0.00044 0.00137 0.00000 0.00135 1.97272 A10 1.99516 0.00085 -0.00392 0.00000 -0.00394 1.99122 A11 1.88934 0.00001 -0.00655 0.00000 -0.00654 1.88280 A12 2.01389 0.00006 0.00602 0.00000 0.00604 2.01993 A13 1.93883 0.00096 -0.00280 0.00000 -0.00248 1.93634 A14 2.20740 0.00097 -0.00585 0.00000 -0.00553 2.20187 A15 2.13537 -0.00189 0.00927 0.00000 0.00959 2.14496 A16 2.03611 -0.00180 0.00357 0.00000 0.00357 2.03968 A17 2.14374 -0.00195 0.00665 0.00000 0.00872 2.15246 A18 2.15309 -0.00125 -0.00935 0.00000 -0.00723 2.14586 A19 1.95723 0.00465 0.01960 0.00000 0.02165 1.97888 A20 2.14856 -0.00054 -0.01140 0.00000 -0.01140 2.13716 A21 1.78634 -0.00004 0.00108 0.00000 0.00108 1.78742 A22 1.90893 0.00058 0.00264 0.00000 0.00264 1.91156 A23 1.91172 -0.00053 -0.00051 0.00000 -0.00051 1.91122 A24 1.94754 0.00021 -0.00101 0.00000 -0.00100 1.94654 A25 1.96201 0.00003 -0.00099 0.00000 -0.00099 1.96102 A26 1.94070 -0.00023 -0.00092 0.00000 -0.00092 1.93978 A27 1.77666 0.00033 0.00129 0.00000 0.00129 1.77795 A28 1.92026 0.00013 0.00113 0.00000 0.00114 1.92139 A29 1.92730 0.00019 -0.00251 0.00000 -0.00251 1.92480 A30 1.92721 0.00001 0.00215 0.00000 0.00216 1.92936 A31 1.93047 -0.00014 0.00012 0.00000 0.00012 1.93059 A32 1.97235 -0.00043 -0.00186 0.00000 -0.00186 1.97049 A33 2.24914 0.00114 0.00974 0.00000 0.00975 2.25889 A34 1.66237 -0.00129 -0.00036 0.00000 -0.00038 1.66199 A35 2.36878 0.00013 -0.00938 0.00000 -0.00937 2.35941 A36 1.64551 -0.00002 0.00399 0.00000 0.00405 1.64955 A37 2.24417 0.00036 -0.00417 0.00000 -0.00398 2.24018 A38 2.39328 -0.00034 -0.00010 0.00000 0.00009 2.39337 D1 -0.20546 0.00072 0.00607 0.00000 0.00608 -0.19938 D2 -2.22169 0.00006 0.01170 0.00000 0.01171 -2.20998 D3 2.04046 0.00030 0.00699 0.00000 0.00700 2.04746 D4 2.00586 0.00035 -0.00216 0.00000 -0.00215 2.00371 D5 -0.01037 -0.00031 0.00347 0.00000 0.00347 -0.00690 D6 -2.03140 -0.00007 -0.00124 0.00000 -0.00124 -2.03264 D7 -2.34870 0.00150 0.01084 0.00000 0.01086 -2.33784 D8 1.91825 0.00085 0.01647 0.00000 0.01648 1.93474 D9 -0.10277 0.00109 0.01176 0.00000 0.01177 -0.09100 D10 2.37373 -0.00267 -0.05628 0.00000 -0.05639 2.31734 D11 -1.04521 0.00482 0.09557 0.00000 0.09573 -0.94948 D12 0.58814 -0.00417 -0.06130 0.00000 -0.06148 0.52666 D13 -2.83080 0.00331 0.09055 0.00000 0.09064 -2.74016 D14 -1.71962 -0.00380 -0.06063 0.00000 -0.06073 -1.78036 D15 1.14463 0.00368 0.09122 0.00000 0.09139 1.23601 D16 3.08102 0.00008 -0.00458 0.00000 -0.00457 3.07644 D17 0.01171 0.00038 -0.00390 0.00000 -0.00390 0.00781 D18 -1.14736 0.00060 0.00920 0.00000 0.00920 -1.13816 D19 2.06651 0.00090 0.00988 0.00000 0.00988 2.07639 D20 1.13305 0.00007 0.00030 0.00000 0.00033 1.13337 D21 -1.93626 0.00037 0.00098 0.00000 0.00100 -1.93526 D22 -0.76819 0.00019 0.06031 0.00000 0.06036 -0.70783 D23 2.43325 -0.00052 0.00551 0.00000 0.00546 2.43872 D24 0.96096 0.00001 0.05695 0.00000 0.05700 1.01796 D25 -2.12078 -0.00070 0.00214 0.00000 0.00210 -2.11868 D26 -3.05121 0.00079 0.05636 0.00000 0.05640 -2.99482 D27 0.15023 0.00009 0.00155 0.00000 0.00150 0.15173 D28 0.01169 0.00038 -0.00390 0.00000 -0.00389 0.00780 D29 3.13299 0.00042 0.02836 0.00000 0.02839 -3.12180 D30 -2.08430 0.00047 -0.01148 0.00000 -0.01148 -2.09577 D31 1.03700 0.00052 0.02078 0.00000 0.02081 1.05781 D32 1.99105 -0.00039 -0.00393 0.00000 -0.00394 1.98710 D33 -1.17084 -0.00034 0.02832 0.00000 0.02834 -1.14250 D34 3.07858 -0.00029 -0.07279 0.00000 -0.07264 3.00594 D35 -0.11997 0.00049 -0.02029 0.00000 -0.02044 -0.14042 D36 -3.04837 -0.00034 0.00393 0.00000 0.00393 -3.04444 D37 -0.98124 0.00014 0.00450 0.00000 0.00450 -0.97674 D38 1.14979 -0.00012 0.00473 0.00000 0.00473 1.15452 D39 -0.18989 0.00196 0.06714 0.00000 0.06648 -0.12341 D40 -3.08202 -0.00404 -0.06921 0.00000 -0.06855 3.13262 D41 3.11237 0.00014 0.00976 0.00000 0.00976 3.12213 D42 -1.12713 0.00038 0.01338 0.00000 0.01338 -1.11375 D43 1.06193 0.00005 0.01002 0.00000 0.01002 1.07195 D44 -0.01232 -0.00036 0.00410 0.00000 0.00409 -0.00823 D45 -3.13059 -0.00043 -0.03309 0.00000 -0.03305 3.11954 D46 -3.07328 -0.00009 0.00344 0.00000 0.00343 -3.06985 D47 0.09163 -0.00016 -0.03374 0.00000 -0.03371 0.05792 Item Value Threshold Converged? Maximum Force 0.020177 0.000450 NO RMS Force 0.003249 0.000300 NO Maximum Displacement 0.228807 0.001800 NO RMS Displacement 0.059499 0.001200 NO Predicted change in Energy=-8.253864D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.627055 -1.642607 0.253815 2 6 0 0.753125 -0.534109 1.009216 3 6 0 0.503868 -0.662934 2.494694 4 8 0 0.251875 -1.969788 2.839201 5 6 0 2.374414 -2.616525 1.131472 6 8 0 2.367578 -3.976711 0.927286 7 6 0 0.165989 -2.270658 4.261835 8 1 0 0.067052 -3.362161 4.266219 9 1 0 1.087339 -1.948224 4.760791 10 1 0 -0.708952 -1.771872 4.688411 11 6 0 1.524380 -4.606569 -0.056887 12 1 0 1.801340 -5.665758 0.052379 13 1 0 0.470622 -4.456576 0.199405 14 1 0 1.774398 -4.244707 -1.057362 15 6 0 0.336989 -1.959777 -0.482283 16 1 0 0.161901 -2.651593 -1.272959 17 6 0 -0.394430 -1.023079 0.143610 18 1 0 -1.396880 -0.666454 0.112598 19 1 0 2.388551 -1.178004 -0.427118 20 1 0 1.097796 0.496623 0.811337 21 8 0 0.511515 0.239643 3.300945 22 8 0 3.132070 -2.267614 1.998888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.600984 0.000000 3 C 2.691254 1.511745 0.000000 4 O 2.946588 2.379342 1.374792 0.000000 5 C 1.509086 2.641965 3.028834 2.799960 0.000000 6 O 2.539681 3.803246 4.112336 3.487027 1.375444 7 C 4.312004 3.733612 2.412825 1.456635 3.846549 8 H 4.635715 4.367682 3.258057 2.002310 3.963146 9 H 4.549453 4.023150 2.669757 2.095465 3.908342 10 H 5.013908 4.148036 2.740997 2.093308 4.782509 11 C 2.981971 4.279759 4.806691 4.118156 2.468812 12 H 4.031959 5.324294 5.716344 4.881332 3.284917 13 H 3.042814 4.015140 4.434093 3.633248 2.806949 14 H 2.917502 4.368326 5.201965 4.761988 2.793204 15 C 1.518785 2.104820 3.251468 3.322589 2.680788 16 H 2.344305 3.168849 4.273981 4.169269 3.267679 17 C 2.117159 1.518304 2.542487 2.929194 3.343866 18 H 3.180723 2.333229 3.047496 3.442591 4.366181 19 H 1.122232 2.269862 3.514871 3.982605 2.121025 20 H 2.273159 1.104700 2.128618 3.303180 3.379930 21 O 3.751306 2.430862 1.210266 2.272049 4.041621 22 O 2.387673 3.105458 3.119017 3.015020 1.203408 6 7 8 9 10 6 O 0.000000 7 C 4.344748 0.000000 8 H 4.101044 1.095987 0.000000 9 H 4.522116 1.096269 1.812403 0.000000 10 H 5.335955 1.093744 1.819189 1.806378 0.000000 11 C 1.440938 5.094416 4.728806 5.519767 5.961639 12 H 1.984683 5.649832 5.105953 6.041440 6.554136 13 H 2.087708 4.623244 4.230791 5.241986 5.361922 14 H 2.088662 5.897262 5.659896 6.292597 6.730218 15 C 3.190330 4.757367 4.958611 5.296507 5.278766 16 H 3.385561 5.547889 5.585373 6.144696 6.088532 17 C 4.119076 4.339389 4.762371 4.936587 4.616798 18 H 5.078648 4.715102 5.163574 5.424018 4.757441 19 H 3.109278 5.302825 5.673386 5.403776 6.009646 20 H 4.651506 4.520182 5.280990 4.644951 4.841705 21 O 5.182362 2.710038 3.755303 2.692487 2.731445 22 O 2.157265 3.730760 3.966504 3.451237 4.715161 11 12 13 14 15 11 C 0.000000 12 H 1.100239 0.000000 13 H 1.094801 1.804036 0.000000 14 H 1.092887 1.803229 1.823233 0.000000 15 C 2.931957 4.020508 2.591634 2.760030 0.000000 16 H 2.675277 3.678242 2.349708 2.276980 1.065098 17 C 4.069820 5.136555 3.541233 4.065100 1.343175 18 H 4.907850 5.935088 4.226124 4.922367 2.243405 19 H 3.555126 4.551337 3.849678 3.190464 2.196160 20 H 5.194069 6.248674 5.030108 5.141014 2.878572 21 O 5.982199 6.862258 5.628117 6.379585 4.379580 22 O 3.504510 4.136076 3.887544 3.884950 3.750127 16 17 18 19 20 16 H 0.000000 17 C 2.228953 0.000000 18 H 2.879296 1.064447 0.000000 19 H 2.800872 2.845122 3.857780 0.000000 20 H 3.889916 2.232060 2.839787 2.450346 0.000000 21 O 5.422368 3.519086 3.824727 4.408111 2.570586 22 O 4.435575 4.174581 5.160735 2.761445 3.631743 21 22 21 O 0.000000 22 O 3.853440 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 0.822413 -0.925820 -0.710744 2 6 0 -0.707416 -1.347697 -0.499103 3 6 0 -1.732130 -0.293254 -0.147700 4 8 0 -1.221613 0.605273 0.758983 5 6 0 1.100457 0.554451 -0.804725 6 8 0 2.106988 1.180107 -0.106660 7 6 0 -2.036648 1.775323 1.056452 8 1 0 -1.376921 2.363342 1.704666 9 1 0 -2.265961 2.308202 0.126258 10 1 0 -2.951551 1.462646 1.567786 11 6 0 2.893076 0.501026 0.891947 12 1 0 3.590417 1.291541 1.207109 13 1 0 2.255915 0.195036 1.728000 14 1 0 3.436020 -0.334494 0.443037 15 6 0 1.083471 -1.775767 0.520575 16 1 0 2.007792 -2.021656 0.989193 17 6 0 -0.198268 -2.138550 0.692772 18 1 0 -0.752211 -2.750997 1.364415 19 1 0 1.257520 -1.391144 -1.634627 20 1 0 -1.110212 -1.946594 -1.335429 21 8 0 -2.859788 -0.220908 -0.581172 22 8 0 0.544345 1.276259 -1.590808 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3337432 0.7962574 0.6551835 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 434.9014707695 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_Cyclobutene_min_PM6_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.000558 0.005101 0.003750 Ang= 0.73 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 0.000343 -0.008030 -0.004159 Ang= 1.04 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) = -0.192018780021 A.U. after 10 cycles NFock= 9 Conv=0.54D-08 -V/T= 0.9952 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 -0.001701651 0.006189550 0.001780052 2 6 0.002678352 -0.007144676 0.002826979 3 6 0.005192666 0.002377691 0.004449480 4 8 -0.000210085 0.001859831 0.000411325 5 6 -0.004431040 0.000480075 -0.007781154 6 8 -0.001686117 -0.002475590 -0.001165510 7 6 -0.000409689 0.000547102 -0.000414986 8 1 -0.000072957 0.000412131 -0.000352167 9 1 -0.000164053 0.000112723 -0.000300178 10 1 0.000223062 0.000094149 -0.000282781 11 6 0.000220131 -0.000453014 0.000015933 12 1 -0.000102360 -0.000023946 0.000018096 13 1 0.000189467 -0.000230544 0.000050625 14 1 -0.000266092 -0.000275792 -0.000016753 15 6 -0.002726466 -0.000585695 -0.001887868 16 1 0.000097066 -0.000285336 0.000551124 17 6 -0.001147272 -0.000310610 -0.003696938 18 1 -0.000549997 -0.000312329 -0.000126448 19 1 -0.001698917 -0.000287081 0.002531477 20 1 0.001366492 0.002382874 -0.001850735 21 8 -0.001287650 -0.005967541 -0.004041733 22 8 0.006487110 0.003896030 0.009282159 ------------------------------------------------------------------- Cartesian Forces: Max 0.009282159 RMS 0.002762657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011904402 RMS 0.001862057 Search for a local minimum. Step number 30 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 27 29 28 30 ITU= 0 -1 0 0 1 1 1 1 1 1 0 0 -1 1 -1 1 1 0 0 0 ITU= 1 0 1 1 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00208 0.00239 0.00244 0.00262 0.00679 Eigenvalues --- 0.00983 0.01280 0.01295 0.01391 0.02446 Eigenvalues --- 0.02565 0.03022 0.03333 0.03986 0.05113 Eigenvalues --- 0.05666 0.06501 0.07802 0.08606 0.09025 Eigenvalues --- 0.10166 0.10334 0.11013 0.11077 0.11216 Eigenvalues --- 0.12275 0.15300 0.15629 0.15730 0.15933 Eigenvalues --- 0.15995 0.16013 0.16020 0.16372 0.18592 Eigenvalues --- 0.19017 0.21302 0.22116 0.23430 0.25051 Eigenvalues --- 0.28433 0.30556 0.31179 0.31549 0.36438 Eigenvalues --- 0.37029 0.37127 0.37218 0.37225 0.37231 Eigenvalues --- 0.37232 0.37334 0.39962 0.40419 0.40729 Eigenvalues --- 0.41252 0.56788 0.60713 0.73859 0.90632 RFO step: Lambda=-1.46997171D-03 EMin= 2.07568710D-03 Quartic linear search produced a step of -0.00032. Iteration 1 RMS(Cart)= 0.05675211 RMS(Int)= 0.00108076 Iteration 2 RMS(Cart)= 0.00260235 RMS(Int)= 0.00006889 Iteration 3 RMS(Cart)= 0.00000438 RMS(Int)= 0.00006887 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006887 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.02542 -0.00751 0.00000 -0.05691 -0.05702 2.96840 R2 2.85176 -0.00015 0.00000 -0.00094 -0.00094 2.85082 R3 2.87009 0.00246 0.00000 0.01793 0.01796 2.88805 R4 2.12071 -0.00281 -0.00001 -0.00645 -0.00645 2.11426 R5 2.85678 -0.00101 0.00000 -0.00346 -0.00346 2.85332 R6 2.86918 0.00405 0.00000 0.02002 0.02000 2.88918 R7 2.08758 0.00298 0.00000 0.00597 0.00597 2.09355 R8 2.59798 -0.00300 0.00000 0.00383 0.00382 2.60180 R9 2.28707 -0.00715 0.00000 -0.00779 -0.00779 2.27928 R10 2.75264 -0.00153 0.00000 -0.00356 -0.00356 2.74909 R11 2.59921 0.00359 0.00000 0.00569 0.00569 2.60490 R12 2.27411 0.01190 0.00000 0.00500 0.00500 2.27911 R13 2.72298 0.00036 0.00000 0.00013 0.00013 2.72311 R14 2.07112 -0.00041 0.00000 -0.00131 -0.00131 2.06981 R15 2.07165 -0.00024 0.00000 -0.00132 -0.00132 2.07033 R16 2.06688 -0.00025 0.00000 0.00040 0.00040 2.06728 R17 2.07915 0.00000 0.00000 -0.00020 -0.00020 2.07895 R18 2.06887 -0.00020 0.00000 -0.00059 -0.00059 2.06828 R19 2.06526 -0.00014 0.00000 -0.00109 -0.00109 2.06417 R20 2.01274 -0.00024 0.00000 -0.01137 -0.01137 2.00137 R21 2.53823 -0.00127 0.00000 -0.00228 -0.00216 2.53607 R22 2.01151 0.00042 0.00000 0.00160 0.00160 2.01312 A1 2.02948 -0.00194 0.00000 -0.01432 -0.01432 2.01516 A2 1.48028 0.00187 0.00000 0.01245 0.01242 1.49270 A3 1.94986 -0.00033 0.00000 -0.00513 -0.00529 1.94457 A4 2.17458 0.00002 0.00000 0.00244 0.00251 2.17709 A5 1.85878 0.00065 0.00000 -0.00289 -0.00304 1.85574 A6 1.94846 -0.00032 0.00000 0.00828 0.00832 1.95678 A7 2.08821 -0.00103 0.00000 -0.01046 -0.01054 2.07768 A8 1.49131 0.00050 0.00000 0.00778 0.00776 1.49906 A9 1.97272 -0.00069 0.00000 -0.01308 -0.01303 1.95970 A10 1.99122 0.00086 0.00000 0.01004 0.01013 2.00135 A11 1.88280 0.00086 0.00000 0.00961 0.00947 1.89227 A12 2.01993 -0.00072 0.00000 -0.00587 -0.00590 2.01403 A13 1.93634 0.00050 0.00000 0.00421 0.00418 1.94052 A14 2.20187 0.00112 0.00000 0.00360 0.00358 2.20544 A15 2.14496 -0.00162 0.00000 -0.00787 -0.00790 2.13707 A16 2.03968 -0.00200 0.00000 -0.00561 -0.00561 2.03407 A17 2.15246 -0.00015 0.00000 0.00614 0.00594 2.15839 A18 2.14586 -0.00045 0.00000 -0.00359 -0.00380 2.14206 A19 1.97888 0.00069 0.00000 0.00127 0.00107 1.97995 A20 2.13716 0.00290 0.00000 0.01701 0.01701 2.15417 A21 1.78742 -0.00039 0.00000 -0.00284 -0.00284 1.78458 A22 1.91156 -0.00026 0.00000 -0.00250 -0.00251 1.90906 A23 1.91122 -0.00030 0.00000 -0.00056 -0.00056 1.91065 A24 1.94654 0.00041 0.00000 0.00224 0.00223 1.94877 A25 1.96102 0.00030 0.00000 0.00220 0.00220 1.96322 A26 1.93978 0.00016 0.00000 0.00097 0.00097 1.94075 A27 1.77795 -0.00006 0.00000 -0.00182 -0.00183 1.77612 A28 1.92139 -0.00009 0.00000 -0.00263 -0.00263 1.91876 A29 1.92480 0.00064 0.00000 0.00497 0.00497 1.92977 A30 1.92936 -0.00026 0.00000 -0.00252 -0.00252 1.92684 A31 1.93059 -0.00014 0.00000 0.00020 0.00020 1.93079 A32 1.97049 -0.00009 0.00000 0.00148 0.00147 1.97196 A33 2.25889 0.00049 0.00000 0.00074 0.00062 2.25950 A34 1.66199 -0.00140 0.00000 -0.01220 -0.01213 1.64986 A35 2.35941 0.00091 0.00000 0.01278 0.01268 2.37208 A36 1.64955 -0.00098 0.00000 -0.00803 -0.00804 1.64152 A37 2.24018 0.00091 0.00000 0.00961 0.00948 2.24967 A38 2.39337 0.00007 0.00000 -0.00129 -0.00141 2.39195 D1 -0.19938 0.00013 0.00000 0.00892 0.00891 -0.19047 D2 -2.20998 -0.00097 0.00000 -0.00550 -0.00546 -2.21545 D3 2.04746 -0.00032 0.00000 -0.00090 -0.00080 2.04666 D4 2.00371 0.00069 0.00000 0.01493 0.01487 2.01857 D5 -0.00690 -0.00041 0.00000 0.00051 0.00050 -0.00641 D6 -2.03264 0.00024 0.00000 0.00511 0.00516 -2.02749 D7 -2.33784 0.00106 0.00000 0.02844 0.02834 -2.30949 D8 1.93474 -0.00005 0.00000 0.01402 0.01397 1.94871 D9 -0.09100 0.00061 0.00000 0.01862 0.01863 -0.07237 D10 2.31734 0.00019 -0.00001 -0.01787 -0.01791 2.29942 D11 -0.94948 0.00125 0.00002 0.02196 0.02194 -0.92754 D12 0.52666 -0.00082 -0.00001 -0.02499 -0.02497 0.50168 D13 -2.74016 0.00023 0.00002 0.01484 0.01488 -2.72528 D14 -1.78036 -0.00110 -0.00001 -0.03719 -0.03718 -1.81753 D15 1.23601 -0.00005 0.00002 0.00265 0.00267 1.23868 D16 3.07644 0.00057 0.00000 0.01650 0.01638 3.09282 D17 0.00781 0.00048 0.00000 -0.00052 -0.00051 0.00730 D18 -1.13816 -0.00046 0.00000 0.00849 0.00841 -1.12976 D19 2.07639 -0.00056 0.00000 -0.00852 -0.00848 2.06791 D20 1.13337 0.00022 0.00000 0.01668 0.01659 1.14997 D21 -1.93526 0.00012 0.00000 -0.00033 -0.00029 -1.93555 D22 -0.70783 -0.00161 0.00001 -0.07666 -0.07663 -0.78446 D23 2.43872 0.00004 0.00000 -0.06326 -0.06322 2.37550 D24 1.01796 -0.00098 0.00001 -0.06594 -0.06605 0.95191 D25 -2.11868 0.00067 0.00000 -0.05254 -0.05263 -2.17132 D26 -2.99482 -0.00053 0.00001 -0.05766 -0.05759 -3.05241 D27 0.15173 0.00112 0.00000 -0.04426 -0.04418 0.10755 D28 0.00780 0.00048 0.00000 -0.00052 -0.00050 0.00729 D29 -3.12180 -0.00007 0.00001 -0.02189 -0.02200 3.13938 D30 -2.09577 0.00124 0.00000 0.00569 0.00569 -2.09009 D31 1.05781 0.00068 0.00000 -0.01569 -0.01581 1.04200 D32 1.98710 -0.00014 0.00000 -0.01201 -0.01197 1.97514 D33 -1.14250 -0.00069 0.00001 -0.03339 -0.03346 -1.17596 D34 3.00594 0.00155 -0.00002 0.09029 0.09024 3.09618 D35 -0.14042 -0.00003 0.00000 0.07744 0.07748 -0.06294 D36 -3.04444 -0.00015 0.00000 -0.00869 -0.00869 -3.05314 D37 -0.97674 0.00000 0.00000 -0.00872 -0.00871 -0.98545 D38 1.15452 -0.00015 0.00000 -0.00947 -0.00947 1.14505 D39 -0.12341 -0.00003 0.00002 -0.00866 -0.00859 -0.13201 D40 3.13262 -0.00093 -0.00002 -0.04470 -0.04476 3.08785 D41 3.12213 0.00008 0.00000 -0.01111 -0.01111 3.11102 D42 -1.11375 -0.00028 0.00000 -0.01606 -0.01605 -1.12980 D43 1.07195 0.00000 0.00000 -0.01251 -0.01251 1.05944 D44 -0.00823 -0.00048 0.00000 0.00075 0.00073 -0.00750 D45 3.11954 0.00017 -0.00001 0.02552 0.02541 -3.13824 D46 -3.06985 -0.00053 0.00000 -0.01692 -0.01702 -3.08686 D47 0.05792 0.00011 -0.00001 0.00784 0.00766 0.06559 Item Value Threshold Converged? Maximum Force 0.011904 0.000450 NO RMS Force 0.001862 0.000300 NO Maximum Displacement 0.279767 0.001800 NO RMS Displacement 0.056102 0.001200 NO Predicted change in Energy=-7.751416D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.621576 -1.610526 0.230486 2 6 0 0.769456 -0.541190 1.003696 3 6 0 0.579252 -0.693495 2.493818 4 8 0 0.268388 -1.993114 2.825441 5 6 0 2.396338 -2.572265 1.096882 6 8 0 2.392825 -3.938526 0.913987 7 6 0 0.117217 -2.284005 4.242776 8 1 0 -0.028562 -3.369556 4.242946 9 1 0 1.033093 -1.998980 4.772122 10 1 0 -0.750331 -1.745321 4.635104 11 6 0 1.528751 -4.611830 -0.022247 12 1 0 1.839970 -5.660021 0.099108 13 1 0 0.483696 -4.486944 0.278027 14 1 0 1.724009 -4.267884 -1.040442 15 6 0 0.319827 -1.947498 -0.495853 16 1 0 0.145067 -2.640605 -1.277336 17 6 0 -0.407112 -1.027650 0.157204 18 1 0 -1.419055 -0.694819 0.164310 19 1 0 2.368494 -1.125665 -0.446844 20 1 0 1.107046 0.493714 0.797872 21 8 0 0.659561 0.183194 3.318284 22 8 0 3.148089 -2.206470 1.966151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.570808 0.000000 3 C 2.655194 1.509913 0.000000 4 O 2.951488 2.382836 1.376816 0.000000 5 C 1.508589 2.603977 2.963615 2.802054 0.000000 6 O 2.545896 3.766333 4.039201 3.457097 1.378453 7 C 4.337642 3.735566 2.408745 1.454754 3.895400 8 H 4.681557 4.373697 3.254257 1.998022 4.051362 9 H 4.596048 4.049159 2.664757 2.091500 3.961626 10 H 5.004475 4.116650 2.731160 2.091428 4.806702 11 C 3.013357 4.266051 4.752418 4.068847 2.482938 12 H 4.057507 5.307231 5.656008 4.832076 3.292314 13 H 3.093673 4.022092 4.394214 3.571395 2.827493 14 H 2.947424 4.356365 5.155359 4.715768 2.809859 15 C 1.528290 2.104404 3.252377 3.322006 2.690546 16 H 2.348334 3.162359 4.266305 4.155386 3.272584 17 C 2.112034 1.528890 2.558191 2.916832 3.335891 18 H 3.176213 2.348989 3.069175 3.408027 4.353357 19 H 1.118818 2.236649 3.469243 3.983812 2.115778 20 H 2.239306 1.107861 2.136414 3.316428 3.339447 21 O 3.698297 2.427783 1.206141 2.265442 3.942534 22 O 2.387033 3.058982 3.027615 3.012736 1.206054 6 7 8 9 10 6 O 0.000000 7 C 4.358517 0.000000 8 H 4.155576 1.095296 0.000000 9 H 4.527241 1.095570 1.812627 0.000000 10 H 5.341937 1.093957 1.820130 1.806576 0.000000 11 C 1.441005 5.059804 4.707477 5.482575 5.924694 12 H 1.983235 5.615634 5.090092 5.990937 6.527617 13 H 2.085661 4.550437 4.151090 5.166109 5.293716 14 H 2.091790 5.867704 5.638501 6.277833 6.685619 15 C 3.201431 4.754881 4.959823 5.316292 5.245268 16 H 3.396898 5.531689 5.570910 6.147863 6.046505 17 C 4.109205 4.306420 4.724523 4.931038 4.548015 18 H 5.061035 4.638914 5.071780 5.380129 4.640985 19 H 3.124843 5.329402 5.724950 5.457433 5.994767 20 H 4.616434 4.534627 5.299339 4.691871 4.815338 21 O 5.076753 2.689961 3.735042 2.648594 2.727816 22 O 2.162751 3.791466 4.077705 3.519905 4.746962 11 12 13 14 15 11 C 0.000000 12 H 1.100131 0.000000 13 H 1.094487 1.802110 0.000000 14 H 1.092313 1.802794 1.823383 0.000000 15 C 2.963860 4.055569 2.659798 2.766315 0.000000 16 H 2.715798 3.726146 2.437784 2.279740 1.059082 17 C 4.077514 5.148943 3.574192 4.058960 1.342030 18 H 4.905847 5.939589 4.244243 4.908877 2.242483 19 H 3.610928 4.597585 3.921237 3.262095 2.207906 20 H 5.188160 6.236497 5.046360 5.141289 2.872795 21 O 5.908205 6.774925 5.575327 6.320098 4.382113 22 O 3.515927 4.138120 3.892212 3.913699 3.758670 16 17 18 19 20 16 H 0.000000 17 C 2.228101 0.000000 18 H 2.882864 1.065296 0.000000 19 H 2.815740 2.842265 3.860656 0.000000 20 H 3.880186 2.240017 2.862725 2.400615 0.000000 21 O 5.418328 3.549136 3.878028 4.337021 2.578594 22 O 4.441490 4.159491 5.137171 2.756529 3.580744 21 22 21 O 0.000000 22 O 3.705608 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 0.826926 -0.951603 -0.701024 2 6 0 -0.673829 -1.360315 -0.481642 3 6 0 -1.688859 -0.285493 -0.174545 4 8 0 -1.211509 0.594056 0.771051 5 6 0 1.082722 0.528969 -0.836361 6 8 0 2.066767 1.200926 -0.143351 7 6 0 -2.075361 1.713728 1.112226 8 1 0 -1.443856 2.295725 1.792045 9 1 0 -2.317167 2.276347 0.203785 10 1 0 -2.981066 1.340403 1.599122 11 6 0 2.855261 0.597501 0.900992 12 1 0 3.532253 1.420311 1.174769 13 1 0 2.213872 0.333430 1.747625 14 1 0 3.420404 -0.252712 0.512536 15 6 0 1.109601 -1.772828 0.556495 16 1 0 2.034152 -1.988170 1.026056 17 6 0 -0.170844 -2.130633 0.739472 18 1 0 -0.725599 -2.712471 1.438448 19 1 0 1.250248 -1.429196 -1.619967 20 1 0 -1.064509 -1.984511 -1.309353 21 8 0 -2.790552 -0.184056 -0.654920 22 8 0 0.496240 1.222185 -1.630121 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3187098 0.8031530 0.6696246 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 435.6038255037 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_Cyclobutene_min_PM6_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 0.005417 0.000719 -0.007377 Ang= 1.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.192381112696 A.U. after 13 cycles NFock= 12 Conv=0.30D-08 -V/T= 0.9952 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 0.002206771 -0.002927631 -0.004877733 2 6 -0.005515663 -0.000036397 0.003604002 3 6 0.002129404 -0.000491610 0.001630585 4 8 -0.001539705 0.002363398 -0.001550246 5 6 -0.004557244 -0.004072093 -0.004016235 6 8 0.000353434 0.000263319 -0.000175292 7 6 0.000371941 -0.000047925 -0.000068192 8 1 -0.000154918 0.000028878 0.000107989 9 1 0.000135661 0.000149455 0.000422183 10 1 0.000361483 -0.000090673 -0.000187995 11 6 0.000098297 0.001359840 0.000143108 12 1 0.000106385 -0.000095625 0.000058796 13 1 0.000012773 0.000396649 -0.000179111 14 1 -0.000220934 0.000055504 0.000056457 15 6 0.002567076 0.000456720 0.002459256 16 1 -0.000112481 -0.001715446 -0.001589536 17 6 0.000378799 0.000788157 0.000372964 18 1 0.000675430 0.000450710 -0.000067673 19 1 -0.000432202 -0.000742435 -0.000328974 20 1 -0.000584966 0.002558960 -0.000244586 21 8 -0.001135715 -0.000224681 0.000144379 22 8 0.004856374 0.001572928 0.004285855 ------------------------------------------------------------------- Cartesian Forces: Max 0.005515663 RMS 0.001860065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.006896791 RMS 0.001314039 Search for a local minimum. Step number 31 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 27 29 28 30 31 DE= -3.62D-04 DEPred=-7.75D-04 R= 4.67D-01 Trust test= 4.67D-01 RLast= 2.33D-01 DXMaxT set to 1.50D+00 ITU= 0 0 -1 0 0 1 1 1 1 1 1 0 0 -1 1 -1 1 1 0 0 ITU= 0 1 0 1 1 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00175 0.00226 0.00252 0.00269 0.00743 Eigenvalues --- 0.00987 0.01279 0.01295 0.01386 0.02457 Eigenvalues --- 0.02793 0.03325 0.03432 0.04344 0.05080 Eigenvalues --- 0.05596 0.06311 0.08086 0.08686 0.08924 Eigenvalues --- 0.10158 0.10359 0.11059 0.11082 0.11576 Eigenvalues --- 0.15182 0.15586 0.15668 0.15920 0.15975 Eigenvalues --- 0.15993 0.16016 0.16161 0.17247 0.18616 Eigenvalues --- 0.20476 0.21639 0.22464 0.24914 0.25068 Eigenvalues --- 0.29046 0.30612 0.31321 0.31731 0.36027 Eigenvalues --- 0.37102 0.37135 0.37221 0.37230 0.37232 Eigenvalues --- 0.37279 0.37319 0.40012 0.40423 0.40717 Eigenvalues --- 0.41364 0.59926 0.61511 0.71872 0.90254 RFO step: Lambda=-5.52018576D-04 EMin= 1.74901140D-03 Quartic linear search produced a step of -0.33634. Iteration 1 RMS(Cart)= 0.05355932 RMS(Int)= 0.00145208 Iteration 2 RMS(Cart)= 0.00173122 RMS(Int)= 0.00003028 Iteration 3 RMS(Cart)= 0.00000295 RMS(Int)= 0.00003026 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96840 0.00690 0.01918 0.01352 0.03270 3.00110 R2 2.85082 0.00076 0.00032 0.00108 0.00139 2.85221 R3 2.88805 -0.00212 -0.00604 0.00217 -0.00390 2.88415 R4 2.11426 -0.00041 0.00217 -0.00617 -0.00400 2.11026 R5 2.85332 0.00030 0.00116 -0.00672 -0.00556 2.84777 R6 2.88918 -0.00126 -0.00673 0.00605 -0.00065 2.88853 R7 2.09355 0.00226 -0.00201 0.01032 0.00831 2.10186 R8 2.60180 -0.00239 -0.00129 -0.00161 -0.00289 2.59891 R9 2.27928 -0.00014 0.00262 -0.00386 -0.00124 2.27804 R10 2.74909 0.00018 0.00120 -0.00140 -0.00021 2.74888 R11 2.60490 -0.00195 -0.00191 0.00195 0.00004 2.60494 R12 2.27911 0.00659 -0.00168 0.01211 0.01043 2.28954 R13 2.72311 -0.00085 -0.00004 -0.00091 -0.00096 2.72215 R14 2.06981 -0.00001 0.00044 -0.00106 -0.00062 2.06919 R15 2.07033 0.00036 0.00044 -0.00049 -0.00004 2.07028 R16 2.06728 -0.00040 -0.00014 -0.00022 -0.00035 2.06692 R17 2.07895 0.00013 0.00007 0.00006 0.00013 2.07908 R18 2.06828 -0.00002 0.00020 -0.00048 -0.00028 2.06800 R19 2.06417 -0.00007 0.00037 -0.00068 -0.00032 2.06385 R20 2.00137 0.00231 0.00382 -0.00143 0.00240 2.00377 R21 2.53607 0.00151 0.00073 -0.00034 0.00038 2.53645 R22 2.01312 -0.00050 -0.00054 0.00012 -0.00042 2.01270 A1 2.01516 0.00139 0.00482 0.00097 0.00577 2.02093 A2 1.49270 -0.00065 -0.00418 -0.00100 -0.00516 1.48754 A3 1.94457 0.00035 0.00178 0.00397 0.00577 1.95034 A4 2.17709 -0.00077 -0.00085 -0.00033 -0.00119 2.17590 A5 1.85574 -0.00027 0.00102 0.00042 0.00144 1.85718 A6 1.95678 0.00012 -0.00280 -0.00344 -0.00624 1.95054 A7 2.07768 0.00150 0.00354 0.00275 0.00630 2.08398 A8 1.49906 -0.00131 -0.00261 -0.00364 -0.00624 1.49282 A9 1.95970 0.00033 0.00438 -0.00142 0.00291 1.96260 A10 2.00135 0.00049 -0.00341 0.00979 0.00635 2.00770 A11 1.89227 -0.00094 -0.00318 0.00206 -0.00108 1.89118 A12 2.01403 0.00004 0.00198 -0.01132 -0.00932 2.00471 A13 1.94052 -0.00084 -0.00141 -0.00049 -0.00197 1.93855 A14 2.20544 0.00098 -0.00120 0.00286 0.00158 2.20702 A15 2.13707 -0.00016 0.00266 -0.00284 -0.00027 2.13680 A16 2.03407 -0.00081 0.00189 -0.00450 -0.00261 2.03145 A17 2.15839 -0.00326 -0.00200 -0.00320 -0.00513 2.15326 A18 2.14206 0.00215 0.00128 0.00279 0.00413 2.14619 A19 1.97995 0.00107 -0.00036 0.00102 0.00072 1.98068 A20 2.15417 -0.00424 -0.00572 0.00217 -0.00355 2.15062 A21 1.78458 0.00021 0.00095 -0.00149 -0.00053 1.78405 A22 1.90906 0.00044 0.00084 -0.00075 0.00010 1.90916 A23 1.91065 -0.00030 0.00019 -0.00113 -0.00094 1.90971 A24 1.94877 0.00001 -0.00075 0.00254 0.00179 1.95056 A25 1.96322 -0.00009 -0.00074 0.00138 0.00064 1.96386 A26 1.94075 -0.00022 -0.00033 -0.00074 -0.00106 1.93969 A27 1.77612 0.00001 0.00061 -0.00084 -0.00022 1.77590 A28 1.91876 -0.00020 0.00088 -0.00135 -0.00046 1.91830 A29 1.92977 0.00010 -0.00167 0.00257 0.00089 1.93066 A30 1.92684 0.00029 0.00085 -0.00093 -0.00008 1.92676 A31 1.93079 0.00012 -0.00007 0.00021 0.00014 1.93093 A32 1.97196 -0.00028 -0.00050 0.00024 -0.00026 1.97170 A33 2.25950 -0.00078 -0.00021 -0.00011 -0.00038 2.25913 A34 1.64986 0.00093 0.00408 0.00228 0.00633 1.65618 A35 2.37208 -0.00018 -0.00426 -0.00061 -0.00495 2.36714 A36 1.64152 0.00102 0.00270 0.00229 0.00498 1.64649 A37 2.24967 -0.00092 -0.00319 -0.00052 -0.00381 2.24586 A38 2.39195 -0.00010 0.00048 -0.00160 -0.00122 2.39073 D1 -0.19047 0.00061 -0.00300 0.00623 0.00324 -0.18723 D2 -2.21545 0.00052 0.00184 -0.00353 -0.00168 -2.21713 D3 2.04666 0.00099 0.00027 0.01048 0.01074 2.05740 D4 2.01857 -0.00026 -0.00500 0.00557 0.00059 2.01916 D5 -0.00641 -0.00035 -0.00017 -0.00419 -0.00434 -0.01074 D6 -2.02749 0.00012 -0.00173 0.00982 0.00808 -2.01940 D7 -2.30949 -0.00035 -0.00953 0.00177 -0.00776 -2.31725 D8 1.94871 -0.00045 -0.00470 -0.00799 -0.01268 1.93603 D9 -0.07237 0.00002 -0.00627 0.00602 -0.00026 -0.07263 D10 2.29942 -0.00040 0.00602 -0.04625 -0.04022 2.25921 D11 -0.92754 -0.00095 -0.00738 -0.03696 -0.04433 -0.97188 D12 0.50168 -0.00015 0.00840 -0.04545 -0.03706 0.46462 D13 -2.72528 -0.00070 -0.00500 -0.03617 -0.04118 -2.76646 D14 -1.81753 0.00078 0.01250 -0.04011 -0.02761 -1.84514 D15 1.23868 0.00023 -0.00090 -0.03083 -0.03172 1.20696 D16 3.09282 -0.00013 -0.00551 0.02982 0.02437 3.11719 D17 0.00730 0.00039 0.00017 0.00479 0.00494 0.01224 D18 -1.12976 0.00091 -0.00283 0.03019 0.02741 -1.10235 D19 2.06791 0.00143 0.00285 0.00516 0.00798 2.07589 D20 1.14997 -0.00025 -0.00558 0.02618 0.02065 1.17061 D21 -1.93555 0.00027 0.00010 0.00115 0.00122 -1.93433 D22 -0.78446 -0.00035 0.02577 -0.12500 -0.09925 -0.88370 D23 2.37550 0.00076 0.02126 -0.09621 -0.07497 2.30053 D24 0.95191 -0.00087 0.02221 -0.12183 -0.09957 0.85234 D25 -2.17132 0.00024 0.01770 -0.09304 -0.07530 -2.24662 D26 -3.05241 -0.00124 0.01937 -0.12747 -0.10812 3.12266 D27 0.10755 -0.00013 0.01486 -0.09869 -0.08385 0.02370 D28 0.00729 0.00039 0.00017 0.00477 0.00492 0.01221 D29 3.13938 0.00052 0.00740 0.02026 0.02765 -3.11615 D30 -2.09009 -0.00073 -0.00191 0.00169 -0.00022 -2.09030 D31 1.04200 -0.00060 0.00532 0.01717 0.02251 1.06452 D32 1.97514 0.00013 0.00403 0.00006 0.00410 1.97923 D33 -1.17596 0.00026 0.01126 0.01554 0.02683 -1.14913 D34 3.09618 -0.00007 -0.03035 0.02528 -0.00507 3.09111 D35 -0.06294 -0.00111 -0.02606 -0.00212 -0.02818 -0.09111 D36 -3.05314 -0.00021 0.00292 -0.00810 -0.00517 -3.05831 D37 -0.98545 0.00010 0.00293 -0.00628 -0.00335 -0.98881 D38 1.14505 -0.00009 0.00319 -0.00839 -0.00521 1.13984 D39 -0.13201 -0.00009 0.00289 -0.00143 0.00145 -0.13056 D40 3.08785 0.00034 0.01506 -0.01004 0.00503 3.09288 D41 3.11102 0.00011 0.00374 0.00433 0.00806 3.11908 D42 -1.12980 0.00036 0.00540 0.00226 0.00766 -1.12214 D43 1.05944 -0.00007 0.00421 0.00343 0.00763 1.06708 D44 -0.00750 -0.00043 -0.00024 -0.00494 -0.00521 -0.01271 D45 -3.13824 -0.00057 -0.00855 -0.02264 -0.03120 3.11374 D46 -3.08686 0.00018 0.00572 -0.03276 -0.02697 -3.11383 D47 0.06559 0.00004 -0.00258 -0.05046 -0.05296 0.01262 Item Value Threshold Converged? Maximum Force 0.006897 0.000450 NO RMS Force 0.001314 0.000300 NO Maximum Displacement 0.262675 0.001800 NO RMS Displacement 0.053639 0.001200 NO Predicted change in Energy=-4.198941D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.640551 -1.604271 0.215638 2 6 0 0.764807 -0.549134 1.016803 3 6 0 0.597163 -0.705622 2.506224 4 8 0 0.198891 -1.982157 2.827545 5 6 0 2.452981 -2.557709 1.057649 6 8 0 2.438214 -3.924984 0.882910 7 6 0 0.064617 -2.280141 4.244996 8 1 0 -0.167564 -3.350169 4.235876 9 1 0 1.014236 -2.074927 4.751292 10 1 0 -0.745638 -1.679228 4.667750 11 6 0 1.532219 -4.596323 -0.013480 12 1 0 1.837249 -5.646749 0.104840 13 1 0 0.501153 -4.458034 0.326165 14 1 0 1.690701 -4.262973 -1.041361 15 6 0 0.334351 -1.963658 -0.487251 16 1 0 0.156173 -2.670421 -1.257368 17 6 0 -0.405006 -1.061523 0.176898 18 1 0 -1.419704 -0.737871 0.181360 19 1 0 2.359479 -1.104195 -0.477243 20 1 0 1.066965 0.500467 0.806675 21 8 0 0.737047 0.156380 3.337234 22 8 0 3.248712 -2.186213 1.892339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.588114 0.000000 3 C 2.672641 1.506973 0.000000 4 O 3.007198 2.377520 1.375285 0.000000 5 C 1.509327 2.624113 2.995439 2.923134 0.000000 6 O 2.543074 3.770223 4.048322 3.545525 1.378475 7 C 4.379051 3.729327 2.405420 1.454645 3.992556 8 H 4.741282 4.367785 3.251175 1.997284 4.194803 9 H 4.602819 4.041864 2.662570 2.091458 3.993252 10 H 5.051813 4.109498 2.724559 2.090516 4.902624 11 C 3.002766 4.246191 4.728720 4.084489 2.480134 12 H 4.048777 5.288429 5.631980 4.850420 3.290766 13 H 3.074802 3.978189 4.340792 3.532454 2.820627 14 H 2.941302 4.345793 5.141589 4.732447 2.809776 15 C 1.526228 2.109111 3.257701 3.317614 2.688533 16 H 2.347297 3.168935 4.268435 4.142710 3.263026 17 C 2.116690 1.528543 2.560618 2.870224 3.344007 18 H 3.180721 2.346417 3.077951 3.342213 4.367766 19 H 1.116700 2.254606 3.487936 4.044822 2.115973 20 H 2.260144 1.112258 2.136312 3.316759 3.366967 21 O 3.696021 2.425473 1.205485 2.263346 3.937920 22 O 2.395029 3.101028 3.098341 3.196507 1.211571 6 7 8 9 10 6 O 0.000000 7 C 4.432053 0.000000 8 H 4.285192 1.094967 0.000000 9 H 4.518274 1.095548 1.813435 0.000000 10 H 5.431882 1.093769 1.820090 1.805745 0.000000 11 C 1.440499 5.064896 4.743331 5.415606 5.967578 12 H 1.982682 5.622915 5.134103 5.918174 6.575156 13 H 2.084781 4.504556 4.118300 5.052148 5.303359 14 H 2.091849 5.875487 5.668827 6.228963 6.723499 15 C 3.185966 4.750482 4.947956 5.283650 5.274592 16 H 3.370820 5.516948 5.544601 6.098761 6.074764 17 C 4.096554 4.272587 4.665789 4.895540 4.545915 18 H 5.053058 4.592923 4.983078 5.347528 4.633381 19 H 3.132581 5.380407 5.800331 5.485397 6.036835 20 H 4.633654 4.534152 5.301970 4.711204 4.790042 21 O 5.057194 2.685671 3.731188 2.656148 2.708890 22 O 2.167759 3.960086 4.303243 3.630272 4.890273 11 12 13 14 15 11 C 0.000000 12 H 1.100199 0.000000 13 H 1.094340 1.801993 0.000000 14 H 1.092144 1.802801 1.822964 0.000000 15 C 2.930917 4.021745 2.628950 2.726458 0.000000 16 H 2.673922 3.679695 2.412913 2.222083 1.060350 17 C 4.035330 5.104625 3.518478 4.015647 1.342233 18 H 4.862044 5.891578 4.189305 4.857573 2.241942 19 H 3.618617 4.609376 3.917534 3.277708 2.199982 20 H 5.183279 6.234916 5.013758 5.147295 2.878000 21 O 5.869222 6.733136 5.514980 6.293825 4.391289 22 O 3.519534 4.142788 3.893989 3.917516 3.769016 16 17 18 19 20 16 H 0.000000 17 C 2.227239 0.000000 18 H 2.878903 1.065075 0.000000 19 H 2.813577 2.841144 3.853593 0.000000 20 H 3.891574 2.236768 2.847459 2.427752 0.000000 21 O 5.425734 3.574255 3.925659 4.332618 2.575068 22 O 4.440598 4.190145 5.178731 2.752529 3.627249 21 22 21 O 0.000000 22 O 3.726114 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 0.851386 -0.944436 -0.704457 2 6 0 -0.669881 -1.348070 -0.492481 3 6 0 -1.687635 -0.273753 -0.207900 4 8 0 -1.273311 0.539891 0.820559 5 6 0 1.124558 0.532690 -0.851233 6 8 0 2.080486 1.203485 -0.118821 7 6 0 -2.141717 1.659632 1.149257 8 1 0 -1.561512 2.186111 1.914198 9 1 0 -2.292223 2.277250 0.257001 10 1 0 -3.093824 1.281228 1.532183 11 6 0 2.808031 0.601056 0.968743 12 1 0 3.474762 1.421304 1.273866 13 1 0 2.120515 0.346176 1.781108 14 1 0 3.387423 -0.255038 0.616340 15 6 0 1.110224 -1.753422 0.563579 16 1 0 2.025801 -1.954287 1.059275 17 6 0 -0.172388 -2.109450 0.736032 18 1 0 -0.730329 -2.702501 1.422600 19 1 0 1.288387 -1.437194 -1.606255 20 1 0 -1.057732 -1.989102 -1.314532 21 8 0 -2.754863 -0.136134 -0.751296 22 8 0 0.585595 1.222830 -1.688568 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3056566 0.7861586 0.6723416 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 434.5599453290 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_Cyclobutene_min_PM6_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 -0.005137 0.010104 -0.001643 Ang= -1.31 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) = -0.192690488845 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9952 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 -0.001967260 0.000952458 0.000741572 2 6 -0.000979330 -0.002276250 -0.002822819 3 6 0.000866569 -0.000453967 0.000181100 4 8 -0.000035866 0.000532458 -0.001018228 5 6 0.000293556 -0.000788842 0.000842943 6 8 0.000973151 0.001623706 0.000795716 7 6 0.000167668 -0.000231352 -0.000109742 8 1 -0.000210993 -0.000056922 0.000302356 9 1 0.000119480 0.000070531 0.000454155 10 1 0.000155521 -0.000083881 0.000037298 11 6 -0.000006378 0.000460944 0.000285387 12 1 0.000113340 -0.000132780 0.000024674 13 1 -0.000239654 0.000192694 -0.000100042 14 1 -0.000026674 -0.000018668 -0.000067906 15 6 0.001049860 0.000015101 0.003076921 16 1 0.000148766 -0.000724577 -0.001920866 17 6 0.001637622 0.001304096 -0.000378609 18 1 0.000268221 -0.000162795 0.000490193 19 1 -0.000006261 0.000489414 0.000226494 20 1 -0.000067387 -0.000116153 -0.000085640 21 8 -0.000036912 0.000652669 0.001205427 22 8 -0.002217041 -0.001247883 -0.002160385 ------------------------------------------------------------------- Cartesian Forces: Max 0.003076921 RMS 0.000963869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003327088 RMS 0.000649603 Search for a local minimum. Step number 32 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 29 28 30 31 32 DE= -3.09D-04 DEPred=-4.20D-04 R= 7.37D-01 TightC=F SS= 1.41D+00 RLast= 2.65D-01 DXNew= 2.5227D+00 7.9380D-01 Trust test= 7.37D-01 RLast= 2.65D-01 DXMaxT set to 1.50D+00 ITU= 1 0 0 -1 0 0 1 1 1 1 1 1 0 0 -1 1 -1 1 1 0 ITU= 0 0 1 0 1 1 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00176 0.00231 0.00257 0.00298 0.00787 Eigenvalues --- 0.00992 0.01280 0.01285 0.01395 0.02391 Eigenvalues --- 0.02928 0.03328 0.03459 0.04122 0.04838 Eigenvalues --- 0.05635 0.06508 0.08035 0.08673 0.08937 Eigenvalues --- 0.10164 0.10369 0.11055 0.11099 0.11492 Eigenvalues --- 0.15332 0.15508 0.15630 0.15881 0.15992 Eigenvalues --- 0.16014 0.16047 0.16135 0.17947 0.18519 Eigenvalues --- 0.21304 0.21617 0.22613 0.24747 0.25115 Eigenvalues --- 0.28941 0.30793 0.31344 0.32166 0.35715 Eigenvalues --- 0.37066 0.37148 0.37223 0.37226 0.37233 Eigenvalues --- 0.37242 0.37303 0.40222 0.40616 0.40720 Eigenvalues --- 0.41761 0.59972 0.61869 0.77195 0.91172 RFO step: Lambda=-2.04895090D-04 EMin= 1.76097115D-03 Quartic linear search produced a step of -0.18643. Iteration 1 RMS(Cart)= 0.03009308 RMS(Int)= 0.00028432 Iteration 2 RMS(Cart)= 0.00036503 RMS(Int)= 0.00007054 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00007054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.00110 -0.00238 -0.00610 -0.00413 -0.01031 2.99079 R2 2.85221 -0.00087 -0.00026 -0.00259 -0.00284 2.84937 R3 2.88415 -0.00176 0.00073 -0.00643 -0.00566 2.87849 R4 2.11026 0.00007 0.00075 -0.00312 -0.00237 2.10789 R5 2.84777 0.00088 0.00104 0.00288 0.00392 2.85169 R6 2.88853 -0.00156 0.00012 -0.00530 -0.00521 2.88332 R7 2.10186 -0.00011 -0.00155 0.01188 0.01033 2.11219 R8 2.59891 -0.00035 0.00054 -0.00430 -0.00376 2.59515 R9 2.27804 0.00129 0.00023 0.00267 0.00291 2.28094 R10 2.74888 0.00071 0.00004 0.00068 0.00072 2.74960 R11 2.60494 -0.00224 -0.00001 -0.00402 -0.00403 2.60091 R12 2.28954 -0.00333 -0.00194 0.00323 0.00128 2.29082 R13 2.72215 -0.00022 0.00018 -0.00035 -0.00017 2.72198 R14 2.06919 0.00010 0.00012 -0.00045 -0.00033 2.06886 R15 2.07028 0.00033 0.00001 0.00058 0.00058 2.07087 R16 2.06692 -0.00015 0.00007 -0.00099 -0.00092 2.06600 R17 2.07908 0.00016 -0.00002 0.00017 0.00015 2.07922 R18 2.06800 0.00022 0.00005 0.00006 0.00011 2.06811 R19 2.06385 0.00005 0.00006 -0.00005 0.00001 2.06387 R20 2.00377 0.00185 -0.00045 0.00525 0.00481 2.00858 R21 2.53645 -0.00008 -0.00007 0.00033 0.00034 2.53680 R22 2.01270 -0.00030 0.00008 -0.00084 -0.00077 2.01193 A1 2.02093 -0.00046 -0.00108 -0.00112 -0.00225 2.01868 A2 1.48754 0.00066 0.00096 0.00186 0.00287 1.49041 A3 1.95034 -0.00034 -0.00108 -0.00485 -0.00591 1.94443 A4 2.17590 -0.00036 0.00022 -0.00456 -0.00435 2.17155 A5 1.85718 0.00053 -0.00027 0.00107 0.00081 1.85800 A6 1.95054 -0.00014 0.00116 0.00691 0.00808 1.95861 A7 2.08398 -0.00058 -0.00117 -0.00450 -0.00569 2.07829 A8 1.49282 0.00004 0.00116 -0.00066 0.00053 1.49335 A9 1.96260 0.00010 -0.00054 0.00016 -0.00040 1.96220 A10 2.00770 0.00056 -0.00118 0.01221 0.01104 2.01874 A11 1.89118 0.00003 0.00020 -0.00298 -0.00280 1.88838 A12 2.00471 -0.00015 0.00174 -0.00365 -0.00192 2.00279 A13 1.93855 -0.00074 0.00037 -0.00451 -0.00413 1.93442 A14 2.20702 0.00088 -0.00029 0.00586 0.00558 2.21260 A15 2.13680 -0.00014 0.00005 -0.00142 -0.00135 2.13545 A16 2.03145 -0.00010 0.00049 -0.00257 -0.00208 2.02938 A17 2.15326 0.00084 0.00096 0.00128 0.00223 2.15549 A18 2.14619 -0.00014 -0.00077 0.00136 0.00059 2.14679 A19 1.98068 -0.00068 -0.00013 -0.00252 -0.00265 1.97802 A20 2.15062 -0.00120 0.00066 -0.00738 -0.00671 2.14391 A21 1.78405 0.00045 0.00010 0.00223 0.00233 1.78638 A22 1.90916 0.00046 -0.00002 0.00270 0.00268 1.91184 A23 1.90971 -0.00008 0.00018 -0.00201 -0.00184 1.90787 A24 1.95056 -0.00013 -0.00033 0.00111 0.00077 1.95133 A25 1.96386 -0.00029 -0.00012 -0.00118 -0.00129 1.96257 A26 1.93969 -0.00032 0.00020 -0.00241 -0.00221 1.93748 A27 1.77590 -0.00007 0.00004 0.00000 0.00004 1.77594 A28 1.91830 0.00008 0.00009 0.00042 0.00051 1.91881 A29 1.93066 0.00002 -0.00017 0.00063 0.00047 1.93113 A30 1.92676 0.00014 0.00002 0.00079 0.00081 1.92757 A31 1.93093 -0.00002 -0.00003 -0.00010 -0.00012 1.93081 A32 1.97170 -0.00014 0.00005 -0.00156 -0.00151 1.97019 A33 2.25913 0.00002 0.00007 -0.00188 -0.00221 2.25692 A34 1.65618 -0.00065 -0.00118 -0.00167 -0.00292 1.65326 A35 2.36714 0.00061 0.00092 0.00203 0.00252 2.36966 A36 1.64649 -0.00006 -0.00093 0.00042 -0.00050 1.64600 A37 2.24586 -0.00027 0.00071 -0.00060 -0.00013 2.24573 A38 2.39073 0.00034 0.00023 0.00057 0.00056 2.39129 D1 -0.18723 0.00064 -0.00060 0.01574 0.01513 -0.17209 D2 -2.21713 0.00007 0.00031 0.00278 0.00309 -2.21404 D3 2.05740 0.00021 -0.00200 0.00701 0.00501 2.06240 D4 2.01916 0.00047 -0.00011 0.01127 0.01115 2.03031 D5 -0.01074 -0.00009 0.00081 -0.00169 -0.00089 -0.01163 D6 -2.01940 0.00005 -0.00151 0.00254 0.00103 -2.01838 D7 -2.31725 0.00056 0.00145 0.01913 0.02057 -2.29668 D8 1.93603 0.00000 0.00236 0.00616 0.00853 1.94456 D9 -0.07263 0.00014 0.00005 0.01039 0.01044 -0.06219 D10 2.25921 0.00016 0.00750 -0.02648 -0.01897 2.24024 D11 -0.97188 0.00028 0.00827 -0.02483 -0.01655 -0.98843 D12 0.46462 -0.00015 0.00691 -0.02515 -0.01826 0.44637 D13 -2.76646 -0.00003 0.00768 -0.02350 -0.01584 -2.78230 D14 -1.84514 -0.00020 0.00515 -0.03276 -0.02761 -1.87275 D15 1.20696 -0.00008 0.00591 -0.03111 -0.02519 1.18177 D16 3.11719 -0.00016 -0.00454 -0.03571 -0.04015 3.07704 D17 0.01224 0.00010 -0.00092 0.00190 0.00098 0.01323 D18 -1.10235 -0.00034 -0.00511 -0.03699 -0.04203 -1.14438 D19 2.07589 -0.00009 -0.00149 0.00062 -0.00090 2.07499 D20 1.17061 -0.00004 -0.00385 -0.03168 -0.03547 1.13514 D21 -1.93433 0.00022 -0.00023 0.00593 0.00566 -1.92868 D22 -0.88370 -0.00009 0.01850 -0.03786 -0.01934 -0.90304 D23 2.30053 -0.00015 0.01398 -0.03578 -0.02178 2.27874 D24 0.85234 0.00000 0.01856 -0.03333 -0.01478 0.83756 D25 -2.24662 -0.00006 0.01404 -0.03125 -0.01722 -2.26384 D26 3.12266 0.00028 0.02016 -0.03092 -0.01077 3.11189 D27 0.02370 0.00021 0.01563 -0.02884 -0.01321 0.01049 D28 0.01221 0.00010 -0.00092 0.00190 0.00098 0.01319 D29 -3.11615 -0.00016 -0.00515 -0.02445 -0.02956 3.13747 D30 -2.09030 0.00063 0.00004 0.00502 0.00503 -2.08527 D31 1.06452 0.00037 -0.00420 -0.02134 -0.02551 1.03900 D32 1.97923 0.00021 -0.00076 0.00137 0.00058 1.97981 D33 -1.14913 -0.00005 -0.00500 -0.02498 -0.02997 -1.17910 D34 3.09111 -0.00026 0.00094 -0.02856 -0.02761 3.06350 D35 -0.09111 -0.00017 0.00525 -0.03034 -0.02509 -0.11620 D36 -3.05831 -0.00022 0.00096 -0.00844 -0.00748 -3.06579 D37 -0.98881 0.00007 0.00063 -0.00482 -0.00419 -0.99300 D38 1.13984 -0.00009 0.00097 -0.00736 -0.00639 1.13345 D39 -0.13056 0.00001 -0.00027 -0.00989 -0.01017 -0.14073 D40 3.09288 -0.00011 -0.00094 -0.01157 -0.01250 3.08038 D41 3.11908 0.00006 -0.00150 0.01008 0.00858 3.12766 D42 -1.12214 0.00022 -0.00143 0.01117 0.00974 -1.11240 D43 1.06708 0.00010 -0.00142 0.00992 0.00849 1.07557 D44 -0.01271 -0.00010 0.00097 -0.00199 -0.00100 -0.01371 D45 3.11374 0.00019 0.00582 0.02815 0.03396 -3.13548 D46 -3.11383 0.00021 0.00503 0.03970 0.04482 -3.06901 D47 0.01262 0.00050 0.00987 0.06984 0.07978 0.09241 Item Value Threshold Converged? Maximum Force 0.003327 0.000450 NO RMS Force 0.000650 0.000300 NO Maximum Displacement 0.082910 0.001800 NO RMS Displacement 0.030171 0.001200 NO Predicted change in Energy=-1.231057D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.643069 -1.595748 0.215829 2 6 0 0.754322 -0.552016 1.006746 3 6 0 0.588618 -0.711238 2.498192 4 8 0 0.184708 -1.985864 2.811436 5 6 0 2.447263 -2.545899 1.066717 6 8 0 2.427612 -3.912603 0.905316 7 6 0 0.085313 -2.300045 4.228656 8 1 0 -0.167291 -3.365211 4.215246 9 1 0 1.050941 -2.116806 4.713309 10 1 0 -0.701764 -1.690017 4.679919 11 6 0 1.509594 -4.581355 0.019430 12 1 0 1.801407 -5.634461 0.147581 13 1 0 0.481410 -4.425436 0.360356 14 1 0 1.667998 -4.261068 -1.012616 15 6 0 0.351733 -1.965570 -0.502445 16 1 0 0.197245 -2.651432 -1.299607 17 6 0 -0.400925 -1.068959 0.154572 18 1 0 -1.422329 -0.768752 0.166013 19 1 0 2.369161 -1.083756 -0.458614 20 1 0 1.052165 0.505182 0.799545 21 8 0 0.735794 0.144159 3.336965 22 8 0 3.241548 -2.172560 1.902946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.582656 0.000000 3 C 2.665222 1.509047 0.000000 4 O 3.002696 2.374297 1.373294 0.000000 5 C 1.507821 2.616337 2.978198 2.911501 0.000000 6 O 2.541400 3.755494 4.020931 3.517987 1.376341 7 C 4.361814 3.726108 2.402526 1.455026 3.954378 8 H 4.733259 4.365537 3.250115 1.999296 4.173775 9 H 4.566120 4.034249 2.663852 2.093951 3.928291 10 H 5.043336 4.111865 2.717173 2.089160 4.868689 11 C 2.995035 4.216729 4.687245 4.035740 2.473685 12 H 4.042391 5.259828 5.588770 4.798134 3.286511 13 H 3.062266 3.936456 4.286853 3.470927 2.810015 14 H 2.934898 4.320844 5.108046 4.690424 2.805831 15 C 1.523231 2.106625 3.260872 3.318149 2.681473 16 H 2.345511 3.168145 4.282617 4.164590 3.266988 17 C 2.111675 1.525787 2.568992 2.870994 3.335497 18 H 3.175385 2.343419 3.079980 3.325987 4.352386 19 H 1.115445 2.244489 3.471571 4.034707 2.114379 20 H 2.259159 1.117725 2.140083 3.317453 3.365527 21 O 3.686722 2.432062 1.207023 2.262051 3.914021 22 O 2.394622 3.100909 3.086716 3.194445 1.212250 6 7 8 9 10 6 O 0.000000 7 C 4.373933 0.000000 8 H 4.241320 1.094791 0.000000 9 H 4.429551 1.095857 1.814021 0.000000 10 H 5.383355 1.093281 1.818752 1.804228 0.000000 11 C 1.440410 4.995051 4.679297 5.321360 5.913552 12 H 1.982698 5.542425 5.056793 5.812312 6.508962 13 H 2.085110 4.431470 4.050317 4.960075 5.247956 14 H 2.092105 5.815620 5.612610 6.145311 6.680646 15 C 3.175217 4.750386 4.948231 5.264585 5.295534 16 H 3.380351 5.540549 5.572788 6.096703 6.122684 17 C 4.080508 4.283709 4.670806 4.897753 4.577662 18 H 5.025178 4.595967 4.971218 5.349039 4.662970 19 H 3.141034 5.354047 5.786501 5.436330 6.016864 20 H 4.628160 4.534634 5.304152 4.710878 4.790874 21 O 5.023194 2.681860 3.728621 2.665634 2.689666 22 O 2.164603 3.922626 4.288278 3.563707 4.847075 11 12 13 14 15 11 C 0.000000 12 H 1.100277 0.000000 13 H 1.094396 1.802611 0.000000 14 H 1.092151 1.802793 1.822103 0.000000 15 C 2.907805 3.998106 2.610016 2.694836 0.000000 16 H 2.680805 3.683225 2.446081 2.199183 1.062893 17 C 4.000659 5.068937 3.476607 3.978986 1.342414 18 H 4.811819 5.836774 4.127145 4.809944 2.241987 19 H 3.633260 4.625876 3.924428 3.300585 2.202165 20 H 5.166302 6.219456 4.982935 5.136177 2.879305 21 O 5.825400 6.685816 5.459497 6.260502 4.397672 22 O 3.514199 4.140057 3.882447 3.916431 3.765605 16 17 18 19 20 16 H 0.000000 17 C 2.230844 0.000000 18 H 2.883669 1.064669 0.000000 19 H 2.807507 2.837181 3.855487 0.000000 20 H 3.886070 2.237271 2.854363 2.417057 0.000000 21 O 5.440879 3.590461 3.942821 4.310694 2.582427 22 O 4.444485 4.188360 5.171012 2.742904 3.630591 21 22 21 O 0.000000 22 O 3.701675 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 0.851857 -0.944342 -0.711411 2 6 0 -0.656878 -1.361497 -0.477957 3 6 0 -1.679225 -0.288136 -0.195248 4 8 0 -1.264692 0.522624 0.832744 5 6 0 1.105090 0.534752 -0.858654 6 8 0 2.047220 1.220758 -0.126464 7 6 0 -2.116597 1.661959 1.138155 8 1 0 -1.544752 2.180526 1.914460 9 1 0 -2.238180 2.279596 0.241136 10 1 0 -3.083510 1.303430 1.501198 11 6 0 2.767315 0.627555 0.970968 12 1 0 3.420060 1.455906 1.284602 13 1 0 2.072357 0.363421 1.774068 14 1 0 3.361726 -0.221763 0.627269 15 6 0 1.140541 -1.745808 0.551343 16 1 0 2.073051 -1.961441 1.013587 17 6 0 -0.135811 -2.115552 0.741845 18 1 0 -0.681859 -2.693163 1.450165 19 1 0 1.271792 -1.429192 -1.623986 20 1 0 -1.051065 -2.011934 -1.297016 21 8 0 -2.747361 -0.146362 -0.739205 22 8 0 0.557661 1.218109 -1.697041 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3002463 0.7973039 0.6792913 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 435.2748371894 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_Cyclobutene_min_PM6_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.001598 -0.001969 -0.003767 Ang= 0.52 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) = -0.192753194851 A.U. after 11 cycles NFock= 10 Conv=0.88D-08 -V/T= 0.9952 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 0.000503432 0.000444766 0.000809571 2 6 -0.000600889 0.002384555 0.000268145 3 6 0.000824887 0.002422642 0.000342844 4 8 0.000177341 -0.001046391 -0.000173890 5 6 0.002089128 -0.000536017 0.002374177 6 8 0.000339618 0.000417908 0.000031026 7 6 -0.000316115 -0.000333699 0.000150819 8 1 -0.000085692 -0.000067325 0.000119091 9 1 0.000120860 0.000008925 0.000016531 10 1 -0.000149378 0.000089840 0.000313130 11 6 -0.000011474 -0.000530684 0.000119367 12 1 0.000011295 -0.000119299 -0.000010462 13 1 -0.000269813 0.000117593 -0.000008915 14 1 0.000107633 -0.000099256 -0.000094109 15 6 0.000294336 0.001272602 -0.000985649 16 1 -0.000140709 -0.000729001 -0.000181243 17 6 -0.000447386 -0.000692224 0.001086584 18 1 0.000160762 0.000531514 -0.000270823 19 1 0.000563626 0.000246248 -0.000864366 20 1 -0.000879858 -0.002256413 0.000428941 21 8 -0.000109396 -0.000854521 -0.001189822 22 8 -0.002182209 -0.000671764 -0.002280947 ------------------------------------------------------------------- Cartesian Forces: Max 0.002422642 RMS 0.000885166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003210136 RMS 0.000553473 Search for a local minimum. Step number 33 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 29 28 30 31 32 33 DE= -6.27D-05 DEPred=-1.23D-04 R= 5.09D-01 TightC=F SS= 1.41D+00 RLast= 1.57D-01 DXNew= 2.5227D+00 4.7191D-01 Trust test= 5.09D-01 RLast= 1.57D-01 DXMaxT set to 1.50D+00 ITU= 1 1 0 0 -1 0 0 1 1 1 1 1 1 0 0 -1 1 -1 1 1 ITU= 0 0 0 1 0 1 1 0 1 0 0 1 0 Eigenvalues --- 0.00123 0.00231 0.00289 0.00421 0.00801 Eigenvalues --- 0.01040 0.01234 0.01288 0.01423 0.02237 Eigenvalues --- 0.03067 0.03343 0.03445 0.03976 0.04696 Eigenvalues --- 0.05614 0.06501 0.07914 0.08730 0.08838 Eigenvalues --- 0.10156 0.10361 0.11041 0.11089 0.11850 Eigenvalues --- 0.15305 0.15609 0.15760 0.15969 0.16009 Eigenvalues --- 0.16020 0.16036 0.17741 0.18315 0.18405 Eigenvalues --- 0.21025 0.21666 0.23106 0.24728 0.25270 Eigenvalues --- 0.29798 0.30565 0.31283 0.32089 0.36075 Eigenvalues --- 0.37026 0.37160 0.37214 0.37223 0.37231 Eigenvalues --- 0.37268 0.37359 0.40175 0.40628 0.40680 Eigenvalues --- 0.41707 0.61841 0.65414 0.84951 0.90826 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 RFO step: Lambda=-4.94391753D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.67439 0.32561 Iteration 1 RMS(Cart)= 0.02539835 RMS(Int)= 0.00043098 Iteration 2 RMS(Cart)= 0.00081369 RMS(Int)= 0.00010481 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00010481 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99079 0.00093 0.00336 -0.00462 -0.00140 2.98939 R2 2.84937 0.00101 0.00093 0.00471 0.00563 2.85500 R3 2.87849 0.00035 0.00184 -0.00267 -0.00089 2.87760 R4 2.10789 0.00100 0.00077 0.00339 0.00416 2.11204 R5 2.85169 -0.00049 -0.00128 -0.00304 -0.00432 2.84737 R6 2.88332 -0.00017 0.00170 -0.00221 -0.00043 2.88289 R7 2.11219 -0.00245 -0.00336 0.00026 -0.00310 2.10909 R8 2.59515 0.00142 0.00123 -0.00236 -0.00114 2.59401 R9 2.28094 -0.00145 -0.00095 -0.00138 -0.00233 2.27862 R10 2.74960 0.00068 -0.00023 0.00173 0.00150 2.75110 R11 2.60091 0.00021 0.00131 -0.00299 -0.00167 2.59924 R12 2.29082 -0.00321 -0.00042 -0.00017 -0.00058 2.29024 R13 2.72198 0.00039 0.00005 0.00040 0.00046 2.72244 R14 2.06886 0.00008 0.00011 -0.00022 -0.00012 2.06874 R15 2.07087 0.00012 -0.00019 0.00083 0.00064 2.07151 R16 2.06600 0.00029 0.00030 -0.00030 0.00000 2.06600 R17 2.07922 0.00012 -0.00005 0.00049 0.00044 2.07967 R18 2.06811 0.00027 -0.00003 0.00064 0.00061 2.06872 R19 2.06387 0.00008 0.00000 0.00018 0.00018 2.06404 R20 2.00858 0.00063 -0.00156 0.00643 0.00487 2.01344 R21 2.53680 0.00046 -0.00011 0.00219 0.00221 2.53901 R22 2.01193 -0.00001 0.00025 -0.00083 -0.00058 2.01135 A1 2.01868 0.00005 0.00073 -0.00155 -0.00069 2.01799 A2 1.49041 -0.00022 -0.00093 0.00195 0.00078 1.49119 A3 1.94443 0.00014 0.00193 -0.00175 0.00022 1.94465 A4 2.17155 0.00022 0.00142 -0.00504 -0.00352 2.16803 A5 1.85800 0.00002 -0.00026 0.00139 0.00107 1.85907 A6 1.95861 -0.00022 -0.00263 0.00478 0.00218 1.96080 A7 2.07829 -0.00009 0.00185 -0.00552 -0.00365 2.07464 A8 1.49335 0.00007 -0.00017 0.00065 0.00036 1.49371 A9 1.96220 0.00009 0.00013 -0.00064 -0.00047 1.96174 A10 2.01874 0.00021 -0.00360 0.01527 0.01173 2.03047 A11 1.88838 -0.00011 0.00091 -0.00319 -0.00231 1.88607 A12 2.00279 -0.00013 0.00063 -0.00600 -0.00534 1.99744 A13 1.93442 -0.00005 0.00134 -0.00457 -0.00342 1.93100 A14 2.21260 -0.00028 -0.00182 0.00360 0.00158 2.21418 A15 2.13545 0.00032 0.00044 -0.00031 -0.00006 2.13539 A16 2.02938 0.00064 0.00068 -0.00167 -0.00100 2.02838 A17 2.15549 0.00149 -0.00073 0.00717 0.00644 2.16193 A18 2.14679 -0.00112 -0.00019 -0.00358 -0.00378 2.14300 A19 1.97802 -0.00036 0.00086 -0.00317 -0.00231 1.97571 A20 2.14391 0.00135 0.00219 -0.00181 0.00037 2.14428 A21 1.78638 0.00016 -0.00076 0.00270 0.00194 1.78832 A22 1.91184 -0.00015 -0.00087 0.00170 0.00083 1.91267 A23 1.90787 0.00033 0.00060 -0.00065 -0.00005 1.90782 A24 1.95133 -0.00005 -0.00025 0.00114 0.00088 1.95221 A25 1.96257 -0.00015 0.00042 -0.00148 -0.00106 1.96151 A26 1.93748 -0.00011 0.00072 -0.00289 -0.00217 1.93531 A27 1.77594 0.00003 -0.00001 0.00009 0.00007 1.77601 A28 1.91881 0.00008 -0.00017 0.00058 0.00041 1.91923 A29 1.93113 -0.00002 -0.00015 0.00085 0.00070 1.93182 A30 1.92757 0.00003 -0.00026 0.00077 0.00051 1.92807 A31 1.93081 -0.00010 0.00004 -0.00074 -0.00070 1.93011 A32 1.97019 -0.00001 0.00049 -0.00136 -0.00087 1.96932 A33 2.25692 -0.00007 0.00072 0.00137 0.00199 2.25891 A34 1.65326 0.00005 0.00095 -0.00149 -0.00073 1.65253 A35 2.36966 0.00004 -0.00082 0.00200 0.00108 2.37074 A36 1.64600 0.00011 0.00016 -0.00031 -0.00059 1.64541 A37 2.24573 -0.00025 0.00004 -0.00042 -0.00091 2.24482 A38 2.39129 0.00014 -0.00018 0.00160 0.00088 2.39217 D1 -0.17209 0.00026 -0.00493 0.05021 0.04528 -0.12681 D2 -2.21404 0.00000 -0.00101 0.03318 0.03218 -2.18186 D3 2.06240 0.00011 -0.00163 0.03950 0.03789 2.10029 D4 2.03031 0.00040 -0.00363 0.04514 0.04152 2.07183 D5 -0.01163 0.00014 0.00029 0.02811 0.02843 0.01679 D6 -2.01838 0.00025 -0.00033 0.03443 0.03413 -1.98425 D7 -2.29668 0.00008 -0.00670 0.05092 0.04419 -2.25249 D8 1.94456 -0.00018 -0.00278 0.03390 0.03110 1.97566 D9 -0.06219 -0.00007 -0.00340 0.04021 0.03680 -0.02538 D10 2.24024 -0.00017 0.00618 -0.03335 -0.02725 2.21299 D11 -0.98843 -0.00010 0.00539 -0.02721 -0.02191 -1.01033 D12 0.44637 -0.00004 0.00594 -0.03152 -0.02549 0.42088 D13 -2.78230 0.00002 0.00516 -0.02538 -0.02014 -2.80244 D14 -1.87275 0.00007 0.00899 -0.03560 -0.02661 -1.89936 D15 1.18177 0.00013 0.00820 -0.02946 -0.02126 1.16051 D16 3.07704 0.00008 0.01307 -0.01018 0.00286 3.07990 D17 0.01323 -0.00016 -0.00032 -0.03199 -0.03230 -0.01907 D18 -1.14438 0.00004 0.01369 -0.01205 0.00160 -1.14278 D19 2.07499 -0.00021 0.00029 -0.03386 -0.03355 2.04144 D20 1.13514 0.00004 0.01155 -0.00942 0.00214 1.13728 D21 -1.92868 -0.00021 -0.00184 -0.03123 -0.03302 -1.96169 D22 -0.90304 -0.00008 0.00630 -0.06311 -0.05676 -0.95980 D23 2.27874 -0.00004 0.00709 -0.02728 -0.02013 2.25861 D24 0.83756 0.00009 0.00481 -0.05561 -0.05086 0.78670 D25 -2.26384 0.00013 0.00561 -0.01979 -0.01424 -2.27808 D26 3.11189 -0.00003 0.00351 -0.05405 -0.05055 3.06135 D27 0.01049 0.00002 0.00430 -0.01823 -0.01392 -0.00343 D28 0.01319 -0.00016 -0.00032 -0.03191 -0.03222 -0.01902 D29 3.13747 0.00008 0.00963 0.01262 0.02219 -3.12353 D30 -2.08527 -0.00013 -0.00164 -0.02893 -0.03056 -2.11583 D31 1.03900 0.00010 0.00831 0.01559 0.02385 1.06286 D32 1.97981 -0.00004 -0.00019 -0.03296 -0.03314 1.94667 D33 -1.17910 0.00020 0.00976 0.01156 0.02127 -1.15783 D34 3.06350 0.00018 0.00899 -0.00324 0.00573 3.06922 D35 -0.11620 0.00012 0.00817 -0.03710 -0.02890 -0.14511 D36 -3.06579 -0.00005 0.00243 -0.01223 -0.00979 -3.07558 D37 -0.99300 -0.00008 0.00136 -0.00874 -0.00738 -1.00037 D38 1.13345 -0.00010 0.00208 -0.01165 -0.00957 1.12388 D39 -0.14073 0.00002 0.00331 0.00125 0.00457 -0.13616 D40 3.08038 0.00001 0.00407 -0.00427 -0.00020 3.08017 D41 3.12766 0.00011 -0.00279 0.01912 0.01633 -3.13920 D42 -1.11240 0.00019 -0.00317 0.02029 0.01712 -1.09528 D43 1.07557 0.00022 -0.00277 0.01956 0.01680 1.09237 D44 -0.01371 0.00016 0.00033 0.03318 0.03349 0.01977 D45 -3.13548 -0.00010 -0.01106 -0.01777 -0.02889 3.11882 D46 -3.06901 -0.00010 -0.01459 0.00905 -0.00555 -3.07457 D47 0.09241 -0.00037 -0.02598 -0.04190 -0.06793 0.02448 Item Value Threshold Converged? Maximum Force 0.003210 0.000450 NO RMS Force 0.000553 0.000300 NO Maximum Displacement 0.085318 0.001800 NO RMS Displacement 0.025428 0.001200 NO Predicted change in Energy=-8.403890D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.648715 -1.584552 0.214835 2 6 0 0.740651 -0.561232 1.008998 3 6 0 0.602887 -0.717077 2.501332 4 8 0 0.172396 -1.981454 2.818055 5 6 0 2.446561 -2.545873 1.064439 6 8 0 2.420628 -3.911950 0.906196 7 6 0 0.086940 -2.295141 4.237106 8 1 0 -0.202288 -3.350939 4.228681 9 1 0 1.065958 -2.143990 4.706496 10 1 0 -0.670901 -1.659526 4.702868 11 6 0 1.503169 -4.578635 0.017781 12 1 0 1.777627 -5.634436 0.162982 13 1 0 0.472957 -4.402587 0.343474 14 1 0 1.678409 -4.275015 -1.016677 15 6 0 0.371618 -1.954625 -0.527365 16 1 0 0.232039 -2.632395 -1.337529 17 6 0 -0.406739 -1.104443 0.162978 18 1 0 -1.430667 -0.813900 0.167213 19 1 0 2.382970 -1.055195 -0.440743 20 1 0 1.009563 0.500682 0.795297 21 8 0 0.755685 0.140266 3.335328 22 8 0 3.239416 -2.177437 1.903746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.581916 0.000000 3 C 2.659763 1.506761 0.000000 4 O 3.018907 2.369099 1.372692 0.000000 5 C 1.510802 2.617633 2.967876 2.926698 0.000000 6 O 2.547667 3.749693 4.006976 3.526552 1.375456 7 C 4.372956 3.722158 2.401957 1.455819 3.961880 8 H 4.759968 4.363251 3.251041 2.001436 4.204398 9 H 4.563726 4.035151 2.667070 2.095490 3.915629 10 H 5.052591 4.104072 2.712472 2.089810 4.872611 11 C 3.004088 4.207549 4.678692 4.044483 2.473379 12 H 4.052267 5.246757 5.570306 4.792750 3.286232 13 H 3.056186 3.907760 4.272729 3.475021 2.803978 14 H 2.959070 4.333005 5.117818 4.715259 2.812656 15 C 1.522758 2.106689 3.279941 3.351454 2.681194 16 H 2.348357 3.170897 4.306138 4.206680 3.268187 17 C 2.111418 1.525559 2.576295 2.855517 3.321396 18 H 3.174707 2.342448 3.097229 3.310582 4.340235 19 H 1.117645 2.245653 3.455260 4.045288 2.119372 20 H 2.256912 1.116084 2.135153 3.309592 3.379186 21 O 3.675592 2.429843 1.205792 2.260419 3.902735 22 O 2.394632 3.107494 3.072628 3.206396 1.211941 6 7 8 9 10 6 O 0.000000 7 C 4.376658 0.000000 8 H 4.270051 1.094730 0.000000 9 H 4.404894 1.096197 1.814795 0.000000 10 H 5.389405 1.093281 1.818056 1.803164 0.000000 11 C 1.440653 5.002275 4.706113 5.301197 5.932774 12 H 1.983122 5.532432 5.065998 5.773491 6.511970 13 H 2.085858 4.444177 4.081269 4.948623 5.276088 14 H 2.092880 5.835659 5.648427 6.137676 6.713660 15 C 3.175636 4.785100 4.989894 5.283112 5.341279 16 H 3.385481 5.586712 5.629178 6.120800 6.184510 17 C 4.053205 4.273172 4.649568 4.888051 4.581320 18 H 4.997648 4.589252 4.943784 5.348585 4.675948 19 H 3.158593 5.356444 5.810122 5.423473 6.012327 20 H 4.634083 4.529228 5.300160 4.721753 4.770699 21 O 5.009309 2.681721 3.728848 2.682200 2.672931 22 O 2.161957 3.923840 4.315988 3.546891 4.836723 11 12 13 14 15 11 C 0.000000 12 H 1.100512 0.000000 13 H 1.094717 1.803384 0.000000 14 H 1.092245 1.802628 1.821922 0.000000 15 C 2.909128 3.999307 2.600221 2.707645 0.000000 16 H 2.690816 3.694946 2.453037 2.212042 1.065467 17 C 3.967221 5.029144 3.418215 3.973909 1.343586 18 H 4.775244 5.790573 4.066144 4.800756 2.243195 19 H 3.660454 4.658366 3.932961 3.345945 2.204997 20 H 5.162135 6.215257 4.953195 5.151494 2.860933 21 O 5.816604 6.667483 5.446892 6.267860 4.410949 22 O 3.512431 4.137382 3.878020 3.919879 3.766193 16 17 18 19 20 16 H 0.000000 17 C 2.234770 0.000000 18 H 2.887172 1.064360 0.000000 19 H 2.813946 2.854712 3.869323 0.000000 20 H 3.869065 2.232076 2.842066 2.415532 0.000000 21 O 5.458704 3.600602 3.965794 4.282043 2.578006 22 O 4.444904 4.180434 5.165699 2.736705 3.656942 21 22 21 O 0.000000 22 O 3.686474 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 0.856074 -0.941059 -0.723680 2 6 0 -0.644703 -1.367521 -0.462419 3 6 0 -1.671129 -0.295243 -0.203579 4 8 0 -1.282262 0.504429 0.842170 5 6 0 1.099279 0.543932 -0.858497 6 8 0 2.029838 1.238346 -0.121118 7 6 0 -2.142662 1.641150 1.137105 8 1 0 -1.597587 2.148023 1.939855 9 1 0 -2.236257 2.272253 0.245704 10 1 0 -3.121443 1.278842 1.462658 11 6 0 2.757498 0.648938 0.973684 12 1 0 3.385176 1.490188 1.304509 13 1 0 2.063910 0.353458 1.767431 14 1 0 3.378105 -0.178754 0.623297 15 6 0 1.176096 -1.751296 0.525277 16 1 0 2.120650 -1.965425 0.969337 17 6 0 -0.100930 -2.094090 0.763852 18 1 0 -0.630341 -2.678258 1.478928 19 1 0 1.259229 -1.414653 -1.652284 20 1 0 -1.040662 -2.040311 -1.260050 21 8 0 -2.736825 -0.166329 -0.752767 22 8 0 0.544509 1.226777 -1.692016 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2999991 0.7970793 0.6798864 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 435.2545847590 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_Cyclobutene_min_PM6_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.000586 0.000164 -0.005094 Ang= -0.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.192678948630 A.U. after 12 cycles NFock= 11 Conv=0.76D-08 -V/T= 0.9952 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 0.002451740 0.000632723 -0.000950520 2 6 0.000397832 0.000330884 0.000729515 3 6 -0.003519212 0.002294589 -0.000293645 4 8 0.001066259 -0.002495600 0.000998476 5 6 0.001168949 0.000669969 0.001389041 6 8 -0.000145501 0.000122192 -0.000727590 7 6 -0.000328979 -0.000224965 0.000049102 8 1 0.000010998 0.000012592 -0.000043634 9 1 -0.000009717 -0.000103440 -0.000284369 10 1 -0.000244951 0.000162056 0.000283444 11 6 -0.000271970 -0.000537705 0.000200882 12 1 -0.000024900 0.000014938 0.000010510 13 1 -0.000128223 0.000000280 -0.000045028 14 1 0.000197658 0.000063768 0.000051060 15 6 -0.001445166 -0.001493669 0.001741955 16 1 0.000284080 0.000721695 0.000458995 17 6 0.001262231 0.001731436 -0.002946228 18 1 -0.000243458 -0.000476408 0.000655518 19 1 -0.000066390 -0.000512891 -0.000092832 20 1 -0.000511268 -0.001265865 0.000023606 21 8 0.001653494 0.000418319 0.000500181 22 8 -0.001553504 -0.000064900 -0.001708439 ------------------------------------------------------------------- Cartesian Forces: Max 0.003519212 RMS 0.001045937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002516930 RMS 0.000553160 Search for a local minimum. Step number 34 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 29 30 31 32 33 34 DE= 7.42D-05 DEPred=-8.40D-05 R=-8.83D-01 Trust test=-8.83D-01 RLast= 2.05D-01 DXMaxT set to 7.50D-01 ITU= -1 1 1 0 0 -1 0 0 1 1 1 1 1 1 0 0 -1 1 -1 1 ITU= 1 0 0 0 1 0 1 1 0 1 0 0 1 0 Eigenvalues --- 0.00086 0.00231 0.00331 0.00775 0.00901 Eigenvalues --- 0.01102 0.01207 0.01292 0.01526 0.02202 Eigenvalues --- 0.03171 0.03297 0.03396 0.03911 0.05158 Eigenvalues --- 0.05623 0.06720 0.08004 0.08696 0.08887 Eigenvalues --- 0.10144 0.10369 0.11026 0.11082 0.11501 Eigenvalues --- 0.15263 0.15647 0.15776 0.15973 0.15999 Eigenvalues --- 0.16026 0.16045 0.17824 0.17878 0.18851 Eigenvalues --- 0.21270 0.21716 0.23287 0.24629 0.25441 Eigenvalues --- 0.29763 0.30020 0.31688 0.31855 0.35650 Eigenvalues --- 0.37003 0.37157 0.37220 0.37224 0.37230 Eigenvalues --- 0.37268 0.37370 0.39926 0.40627 0.40997 Eigenvalues --- 0.42389 0.61845 0.65661 0.77845 0.89711 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 RFO step: Lambda=-7.26963955D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.30602 0.52143 0.17255 Iteration 1 RMS(Cart)= 0.02029901 RMS(Int)= 0.00014510 Iteration 2 RMS(Cart)= 0.00021159 RMS(Int)= 0.00003135 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98939 0.00115 0.00275 0.00025 0.00303 2.99242 R2 2.85500 -0.00104 -0.00342 0.00042 -0.00300 2.85201 R3 2.87760 0.00010 0.00160 -0.00104 0.00056 2.87815 R4 2.11204 -0.00023 -0.00248 0.00143 -0.00105 2.11100 R5 2.84737 0.00132 0.00232 0.00109 0.00341 2.85078 R6 2.88289 -0.00006 0.00120 -0.00014 0.00105 2.88394 R7 2.10909 -0.00133 0.00037 -0.00389 -0.00352 2.10558 R8 2.59401 0.00252 0.00144 0.00073 0.00217 2.59618 R9 2.27862 0.00085 0.00111 -0.00090 0.00021 2.27883 R10 2.75110 0.00007 -0.00116 0.00146 0.00030 2.75140 R11 2.59924 0.00040 0.00186 -0.00078 0.00107 2.60031 R12 2.29024 -0.00222 0.00018 -0.00252 -0.00233 2.28790 R13 2.72244 0.00022 -0.00029 0.00051 0.00022 2.72266 R14 2.06874 -0.00001 0.00014 -0.00007 0.00007 2.06881 R15 2.07151 -0.00014 -0.00055 0.00041 -0.00014 2.07138 R16 2.06600 0.00038 0.00016 0.00036 0.00052 2.06652 R17 2.07967 -0.00002 -0.00033 0.00035 0.00002 2.07968 R18 2.06872 0.00011 -0.00044 0.00057 0.00013 2.06885 R19 2.06404 0.00000 -0.00013 0.00008 -0.00005 2.06400 R20 2.01344 -0.00085 -0.00421 0.00179 -0.00242 2.01102 R21 2.53901 -0.00082 -0.00160 -0.00024 -0.00187 2.53714 R22 2.01135 0.00011 0.00054 -0.00025 0.00029 2.01164 A1 2.01799 0.00005 0.00087 -0.00123 -0.00036 2.01763 A2 1.49119 -0.00044 -0.00104 -0.00003 -0.00108 1.49011 A3 1.94465 0.00059 0.00087 0.00176 0.00265 1.94729 A4 2.16803 -0.00013 0.00319 -0.00433 -0.00113 2.16690 A5 1.85907 -0.00025 -0.00088 0.00149 0.00060 1.85966 A6 1.96080 0.00030 -0.00291 0.00245 -0.00046 1.96034 A7 2.07464 0.00049 0.00352 -0.00197 0.00159 2.07623 A8 1.49371 -0.00023 -0.00034 -0.00007 -0.00046 1.49325 A9 1.96174 -0.00022 0.00039 -0.00110 -0.00069 1.96104 A10 2.03047 0.00024 -0.01005 0.00833 -0.00172 2.02875 A11 1.88607 -0.00001 0.00208 -0.00082 0.00127 1.88734 A12 1.99744 -0.00033 0.00404 -0.00449 -0.00043 1.99701 A13 1.93100 0.00025 0.00309 -0.00170 0.00142 1.93242 A14 2.21418 -0.00042 -0.00206 0.00151 -0.00051 2.21367 A15 2.13539 0.00027 0.00028 0.00020 0.00052 2.13591 A16 2.02838 0.00095 0.00105 0.00039 0.00144 2.02982 A17 2.16193 0.00010 -0.00486 0.00367 -0.00118 2.16075 A18 2.14300 -0.00079 0.00252 -0.00359 -0.00107 2.14194 A19 1.97571 0.00068 0.00206 0.00038 0.00245 1.97816 A20 2.14428 0.00092 0.00090 0.00111 0.00201 2.14629 A21 1.78832 -0.00009 -0.00175 0.00137 -0.00038 1.78794 A22 1.91267 -0.00039 -0.00104 0.00003 -0.00101 1.91166 A23 1.90782 0.00034 0.00035 0.00079 0.00115 1.90897 A24 1.95221 0.00000 -0.00075 0.00038 -0.00037 1.95185 A25 1.96151 0.00000 0.00096 -0.00083 0.00013 1.96164 A26 1.93531 0.00012 0.00189 -0.00147 0.00042 1.93573 A27 1.77601 0.00003 -0.00006 0.00025 0.00019 1.77621 A28 1.91923 0.00020 -0.00037 0.00064 0.00027 1.91949 A29 1.93182 -0.00036 -0.00056 -0.00042 -0.00099 1.93084 A30 1.92807 0.00000 -0.00049 0.00057 0.00008 1.92815 A31 1.93011 0.00004 0.00051 -0.00037 0.00013 1.93024 A32 1.96932 0.00008 0.00087 -0.00057 0.00030 1.96961 A33 2.25891 -0.00033 -0.00100 -0.00307 -0.00394 2.25496 A34 1.65253 0.00041 0.00101 0.00049 0.00147 1.65400 A35 2.37074 -0.00010 -0.00119 0.00260 0.00152 2.37227 A36 1.64541 0.00029 0.00049 -0.00016 0.00034 1.64574 A37 2.24482 -0.00025 0.00065 -0.00094 -0.00013 2.24469 A38 2.39217 -0.00001 -0.00071 0.00113 0.00058 2.39275 D1 -0.12681 0.00000 -0.03403 0.00900 -0.02503 -0.15185 D2 -2.18186 -0.00024 -0.02287 -0.00022 -0.02309 -2.20494 D3 2.10029 0.00023 -0.02716 0.00480 -0.02235 2.07794 D4 2.07183 -0.00037 -0.03074 0.00375 -0.02698 2.04485 D5 0.01679 -0.00062 -0.01957 -0.00546 -0.02504 -0.00824 D6 -1.98425 -0.00014 -0.02386 -0.00044 -0.02430 -2.00855 D7 -2.25249 -0.00018 -0.03422 0.00651 -0.02771 -2.28019 D8 1.97566 -0.00042 -0.02305 -0.00271 -0.02576 1.94989 D9 -0.02538 0.00005 -0.02734 0.00231 -0.02503 -0.05041 D10 2.21299 -0.00049 0.02219 -0.02837 -0.00620 2.20679 D11 -1.01033 -0.00048 0.01806 -0.02091 -0.00287 -1.01320 D12 0.42088 0.00016 0.02084 -0.02455 -0.00370 0.41718 D13 -2.80244 0.00017 0.01671 -0.01709 -0.00037 -2.80281 D14 -1.89936 0.00012 0.02323 -0.02575 -0.00252 -1.90188 D15 1.16051 0.00013 0.01910 -0.01829 0.00081 1.16132 D16 3.07990 0.00024 0.00495 0.00676 0.01174 3.09164 D17 -0.01907 0.00069 0.02225 0.00621 0.02845 0.00938 D18 -1.14278 -0.00006 0.00614 0.00404 0.01020 -1.13257 D19 2.04144 0.00040 0.02344 0.00349 0.02691 2.06835 D20 1.13728 -0.00025 0.00464 0.00468 0.00935 1.14663 D21 -1.96169 0.00021 0.02194 0.00413 0.02606 -1.93563 D22 -0.95980 0.00067 0.04272 -0.02009 0.02264 -0.93716 D23 2.25861 -0.00067 0.01773 -0.02021 -0.00249 2.25612 D24 0.78670 0.00082 0.03785 -0.01597 0.02189 0.80859 D25 -2.27808 -0.00052 0.01285 -0.01609 -0.00324 -2.28132 D26 3.06135 0.00056 0.03694 -0.01596 0.02098 3.08233 D27 -0.00343 -0.00079 0.01194 -0.01608 -0.00414 -0.00758 D28 -0.01902 0.00069 0.02219 0.00620 0.02837 0.00935 D29 -3.12353 0.00006 -0.01030 0.00563 -0.00463 -3.12816 D30 -2.11583 0.00021 0.02034 0.00682 0.02715 -2.08868 D31 1.06286 -0.00043 -0.01215 0.00625 -0.00586 1.05700 D32 1.94667 0.00031 0.02290 0.00448 0.02735 1.97402 D33 -1.15783 -0.00032 -0.00959 0.00391 -0.00565 -1.16349 D34 3.06922 -0.00039 0.00079 -0.00276 -0.00196 3.06727 D35 -0.14511 0.00085 0.02439 -0.00257 0.02180 -0.12331 D36 -3.07558 0.00002 0.00808 -0.00866 -0.00057 -3.07615 D37 -1.00037 -0.00020 0.00584 -0.00749 -0.00165 -1.00202 D38 1.12388 -0.00009 0.00774 -0.00878 -0.00104 1.12284 D39 -0.13616 -0.00013 -0.00142 0.00190 0.00048 -0.13567 D40 3.08017 -0.00007 0.00230 -0.00473 -0.00244 3.07774 D41 -3.13920 0.00002 -0.01281 0.01344 0.00062 -3.13858 D42 -1.09528 0.00012 -0.01356 0.01448 0.00092 -1.09436 D43 1.09237 0.00011 -0.01312 0.01391 0.00079 1.09316 D44 0.01977 -0.00071 -0.02307 -0.00643 -0.02950 -0.00972 D45 3.11882 0.00001 0.01419 -0.00586 0.00836 3.12718 D46 -3.07457 -0.00020 -0.00388 -0.00680 -0.01065 -3.08521 D47 0.02448 0.00053 0.03337 -0.00623 0.02721 0.05169 Item Value Threshold Converged? Maximum Force 0.002517 0.000450 NO RMS Force 0.000553 0.000300 NO Maximum Displacement 0.061928 0.001800 NO RMS Displacement 0.020289 0.001200 NO Predicted change in Energy=-1.355513D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.650005 -1.580135 0.208940 2 6 0 0.746328 -0.553365 1.006840 3 6 0 0.595860 -0.718660 2.498754 4 8 0 0.177331 -1.990342 2.807132 5 6 0 2.457559 -2.533254 1.055789 6 8 0 2.427118 -3.901144 0.909530 7 6 0 0.084303 -2.313109 4.223829 8 1 0 -0.193226 -3.371978 4.206761 9 1 0 1.058563 -2.154680 4.700494 10 1 0 -0.683714 -1.688570 4.688545 11 6 0 1.497928 -4.576257 0.039680 12 1 0 1.773386 -5.630791 0.192078 13 1 0 0.471875 -4.395984 0.376245 14 1 0 1.661097 -4.282890 -0.999673 15 6 0 0.364959 -1.958736 -0.515633 16 1 0 0.220418 -2.649518 -1.312138 17 6 0 -0.401593 -1.080476 0.150419 18 1 0 -1.423827 -0.783471 0.154049 19 1 0 2.375257 -1.055743 -0.459579 20 1 0 1.025587 0.505594 0.801621 21 8 0 0.753837 0.130951 3.339828 22 8 0 3.258544 -2.156896 1.881978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.583519 0.000000 3 C 2.663946 1.508566 0.000000 4 O 3.014571 2.372701 1.373840 0.000000 5 C 1.509216 2.617378 2.973352 2.925986 0.000000 6 O 2.545941 3.747286 4.000918 3.509074 1.376024 7 C 4.371271 3.726124 2.404130 1.455976 3.964503 8 H 4.752975 4.366559 3.252697 2.001298 4.202230 9 H 4.566614 4.037918 2.669064 2.094850 3.922292 10 H 5.052214 4.109582 2.715367 2.090976 4.876269 11 C 3.004751 4.205230 4.662813 4.011200 2.475324 12 H 4.052571 5.243944 5.553049 4.758021 3.287678 13 H 3.056958 3.903677 4.247720 3.432649 2.806151 14 H 2.960701 4.332695 5.106609 4.684986 2.814338 15 C 1.523053 2.106759 3.267664 3.328207 2.679256 16 H 2.345417 3.169874 4.288598 4.171901 3.259662 17 C 2.112377 1.526114 2.576916 2.867251 3.332417 18 H 3.175867 2.343027 3.095315 3.325521 4.352015 19 H 1.117092 2.248594 3.468661 4.046696 2.118054 20 H 2.256420 1.114224 2.136288 3.312296 3.368938 21 O 3.678775 2.431291 1.205903 2.261860 3.900960 22 O 2.391465 3.106189 3.088499 3.221417 1.210707 6 7 8 9 10 6 O 0.000000 7 C 4.358350 0.000000 8 H 4.244755 1.094768 0.000000 9 H 4.392549 1.096125 1.814542 0.000000 10 H 5.371565 1.093555 1.818395 1.803589 0.000000 11 C 1.440767 4.962588 4.655626 5.270698 5.891540 12 H 1.983376 5.487716 5.008740 5.737607 6.465034 13 H 2.086201 4.392321 4.020423 4.905790 5.221246 14 H 2.092265 5.800973 5.601359 6.114264 6.677160 15 C 3.171205 4.760971 4.960829 5.265687 5.315653 16 H 3.372226 5.547850 5.581335 6.090903 6.144028 17 C 4.066205 4.283474 4.663508 4.897872 4.587369 18 H 5.012027 4.601887 4.963791 5.358417 4.682801 19 H 3.158079 5.363185 5.808337 5.437618 6.021707 20 H 4.625503 4.532396 5.302457 4.720101 4.779565 21 O 4.996399 2.683871 3.730820 2.677383 2.682582 22 O 2.163175 3.947718 4.335407 3.575465 4.861846 11 12 13 14 15 11 C 0.000000 12 H 1.100520 0.000000 13 H 1.094787 1.803496 0.000000 14 H 1.092219 1.802698 1.822139 0.000000 15 C 2.905755 3.996062 2.597509 2.704803 0.000000 16 H 2.678016 3.682712 2.442133 2.200249 1.064187 17 C 3.980066 5.043574 3.436064 3.979052 1.342597 18 H 4.789046 5.806904 4.085745 4.805597 2.242649 19 H 3.662375 4.660255 3.934295 3.349060 2.204504 20 H 5.160317 6.211761 4.951062 5.155396 2.871326 21 O 5.796762 6.644207 5.418069 6.255907 4.402567 22 O 3.513850 4.138769 3.878953 3.921173 3.763063 16 17 18 19 20 16 H 0.000000 17 C 2.233353 0.000000 18 H 2.887106 1.064514 0.000000 19 H 2.812527 2.843167 3.857941 0.000000 20 H 3.882140 2.230813 2.842652 2.418678 0.000000 21 O 5.445763 3.602069 3.965800 4.297992 2.580058 22 O 4.435681 4.189699 5.176547 2.734159 3.638972 21 22 21 O 0.000000 22 O 3.692306 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 0.855700 -0.953109 -0.714613 2 6 0 -0.650960 -1.369476 -0.461341 3 6 0 -1.672320 -0.291062 -0.197491 4 8 0 -1.269367 0.517217 0.837763 5 6 0 1.105807 0.527001 -0.870993 6 8 0 2.027503 1.230140 -0.129702 7 6 0 -2.121625 1.660109 1.133259 8 1 0 -1.565233 2.170522 1.925991 9 1 0 -2.220753 2.284518 0.237838 10 1 0 -3.099107 1.305768 1.472129 11 6 0 2.736587 0.658343 0.986568 12 1 0 3.360927 1.503867 1.312808 13 1 0 2.030085 0.377621 1.774357 14 1 0 3.360579 -0.176228 0.659356 15 6 0 1.157752 -1.742152 0.552615 16 1 0 2.096204 -1.941846 1.012967 17 6 0 -0.116977 -2.107202 0.763260 18 1 0 -0.654185 -2.688098 1.475408 19 1 0 1.269372 -1.444076 -1.628791 20 1 0 -1.047515 -2.034125 -1.262890 21 8 0 -2.734122 -0.149859 -0.751423 22 8 0 0.564217 1.195924 -1.722482 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2920516 0.7993025 0.6833320 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 435.3269508655 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_Cyclobutene_min_PM6_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.004128 0.001119 0.002465 Ang= 0.57 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) = -0.192817508494 A.U. after 12 cycles NFock= 11 Conv=0.48D-08 -V/T= 0.9952 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 0.000608608 -0.000126922 0.000373166 2 6 -0.000045246 0.000914118 -0.000209272 3 6 -0.001127787 0.001149651 -0.000599201 4 8 0.000507285 -0.001326169 0.000583536 5 6 0.000152039 -0.000315954 0.000707582 6 8 0.000191529 0.000106076 -0.000438241 7 6 -0.000207497 0.000009826 -0.000133379 8 1 -0.000016297 0.000036755 -0.000051092 9 1 0.000011733 -0.000059268 -0.000185503 10 1 -0.000103552 0.000069028 0.000120837 11 6 -0.000136547 -0.000323976 0.000290797 12 1 -0.000002794 0.000059311 0.000040834 13 1 -0.000081590 -0.000004213 -0.000010484 14 1 0.000160441 0.000012023 -0.000004200 15 6 -0.000053085 0.000195048 -0.000469497 16 1 -0.000071915 0.000233212 -0.000093690 17 6 0.000233651 -0.000137547 0.000344865 18 1 -0.000022796 0.000009328 0.000161728 19 1 -0.000139525 -0.000149640 -0.000118865 20 1 -0.000205280 -0.000473148 0.000150629 21 8 0.000547993 0.000125578 -0.000020043 22 8 -0.000199365 -0.000003117 -0.000440508 ------------------------------------------------------------------- Cartesian Forces: Max 0.001326169 RMS 0.000377456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001192073 RMS 0.000239442 Search for a local minimum. Step number 35 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 29 30 31 32 33 34 35 DE= -1.39D-04 DEPred=-1.36D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.21D-01 DXNew= 1.2613D+00 3.6158D-01 Trust test= 1.02D+00 RLast= 1.21D-01 DXMaxT set to 7.50D-01 ITU= 1 -1 1 1 0 0 -1 0 0 1 1 1 1 1 1 0 0 -1 1 -1 ITU= 1 1 0 0 0 1 0 1 1 0 1 0 0 1 0 Eigenvalues --- 0.00094 0.00229 0.00398 0.00836 0.00982 Eigenvalues --- 0.01108 0.01171 0.01293 0.01530 0.02772 Eigenvalues --- 0.03135 0.03364 0.03409 0.04295 0.05475 Eigenvalues --- 0.05707 0.06726 0.08158 0.08568 0.08923 Eigenvalues --- 0.10150 0.10377 0.11028 0.11064 0.11808 Eigenvalues --- 0.15267 0.15653 0.15822 0.15953 0.16014 Eigenvalues --- 0.16034 0.16102 0.17866 0.18136 0.18496 Eigenvalues --- 0.21319 0.21791 0.23305 0.24655 0.25193 Eigenvalues --- 0.29709 0.30572 0.31734 0.32033 0.36028 Eigenvalues --- 0.37018 0.37147 0.37219 0.37226 0.37230 Eigenvalues --- 0.37304 0.37377 0.40298 0.40865 0.41170 Eigenvalues --- 0.41492 0.61809 0.64846 0.78870 0.90425 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 RFO step: Lambda=-1.35615690D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.83228 0.01173 0.11853 0.03746 Iteration 1 RMS(Cart)= 0.04986921 RMS(Int)= 0.00055962 Iteration 2 RMS(Cart)= 0.00100354 RMS(Int)= 0.00000743 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000742 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99242 0.00052 0.00010 0.00399 0.00409 2.99651 R2 2.85201 0.00042 -0.00027 0.00174 0.00147 2.85348 R3 2.87815 0.00028 0.00026 -0.00150 -0.00124 2.87691 R4 2.11100 -0.00009 -0.00038 -0.00217 -0.00255 2.10844 R5 2.85078 -0.00024 -0.00005 0.00132 0.00128 2.85205 R6 2.88394 -0.00041 0.00009 -0.00154 -0.00145 2.88249 R7 2.10558 -0.00053 0.00069 -0.00155 -0.00086 2.10472 R8 2.59618 0.00119 -0.00005 0.00230 0.00226 2.59844 R9 2.27883 0.00015 0.00022 -0.00161 -0.00139 2.27743 R10 2.75140 -0.00023 -0.00031 0.00069 0.00038 2.75177 R11 2.60031 0.00016 0.00023 -0.00090 -0.00066 2.59964 R12 2.28790 -0.00043 0.00043 0.00002 0.00045 2.28836 R13 2.72266 -0.00003 -0.00010 0.00020 0.00010 2.72276 R14 2.06881 -0.00003 0.00002 -0.00031 -0.00030 2.06852 R15 2.07138 -0.00008 -0.00010 0.00028 0.00018 2.07156 R16 2.06652 0.00016 -0.00005 0.00052 0.00047 2.06698 R17 2.07968 -0.00005 -0.00008 0.00027 0.00020 2.07988 R18 2.06885 0.00007 -0.00012 0.00072 0.00060 2.06945 R19 2.06400 0.00003 -0.00002 -0.00002 -0.00004 2.06395 R20 2.01102 -0.00007 -0.00053 0.00303 0.00250 2.01352 R21 2.53714 0.00001 -0.00004 -0.00027 -0.00031 2.53683 R22 2.01164 0.00003 0.00007 -0.00039 -0.00032 2.01132 A1 2.01763 0.00015 0.00025 0.00104 0.00130 2.01893 A2 1.49011 -0.00026 -0.00005 -0.00055 -0.00061 1.48950 A3 1.94729 0.00003 -0.00026 0.00024 -0.00002 1.94727 A4 2.16690 0.00032 0.00090 -0.00252 -0.00161 2.16529 A5 1.85966 -0.00009 -0.00030 0.00284 0.00254 1.86220 A6 1.96034 -0.00016 -0.00057 -0.00160 -0.00216 1.95818 A7 2.07623 -0.00008 0.00052 -0.00236 -0.00184 2.07439 A8 1.49325 0.00009 0.00000 -0.00095 -0.00096 1.49229 A9 1.96104 0.00012 0.00020 -0.00021 -0.00002 1.96103 A10 2.02875 -0.00009 -0.00195 0.01211 0.01016 2.03891 A11 1.88734 -0.00001 0.00025 -0.00183 -0.00157 1.88577 A12 1.99701 -0.00002 0.00098 -0.00684 -0.00586 1.99115 A13 1.93242 0.00003 0.00045 -0.00145 -0.00103 1.93139 A14 2.21367 -0.00027 -0.00037 0.00245 0.00205 2.21572 A15 2.13591 0.00026 -0.00003 -0.00037 -0.00043 2.13548 A16 2.02982 0.00033 -0.00001 0.00033 0.00032 2.03014 A17 2.16075 0.00072 -0.00089 0.00505 0.00416 2.16491 A18 2.14194 -0.00053 0.00075 -0.00303 -0.00229 2.13965 A19 1.97816 -0.00020 0.00005 -0.00163 -0.00158 1.97658 A20 2.14629 0.00084 -0.00014 0.00269 0.00254 2.14883 A21 1.78794 -0.00009 -0.00033 0.00122 0.00089 1.78883 A22 1.91166 -0.00025 -0.00006 -0.00112 -0.00118 1.91048 A23 1.90897 0.00017 -0.00012 0.00166 0.00155 1.91052 A24 1.95185 0.00004 -0.00011 0.00073 0.00062 1.95247 A25 1.96164 0.00001 0.00019 -0.00100 -0.00081 1.96083 A26 1.93573 0.00010 0.00035 -0.00126 -0.00091 1.93482 A27 1.77621 -0.00007 -0.00005 -0.00022 -0.00026 1.77595 A28 1.91949 0.00013 -0.00013 0.00125 0.00112 1.92061 A29 1.93084 -0.00020 0.00004 -0.00114 -0.00110 1.92973 A30 1.92815 0.00001 -0.00012 0.00102 0.00090 1.92905 A31 1.93024 0.00003 0.00009 -0.00049 -0.00040 1.92985 A32 1.96961 0.00009 0.00014 -0.00039 -0.00025 1.96937 A33 2.25496 0.00012 0.00043 0.00051 0.00096 2.25593 A34 1.65400 0.00002 -0.00002 0.00057 0.00053 1.65453 A35 2.37227 -0.00014 -0.00052 -0.00135 -0.00185 2.37042 A36 1.64574 0.00016 0.00005 0.00107 0.00112 1.64686 A37 2.24469 -0.00020 0.00017 -0.00210 -0.00191 2.24278 A38 2.39275 0.00004 -0.00025 0.00104 0.00080 2.39355 D1 -0.15185 -0.00013 -0.00343 0.02251 0.01908 -0.13277 D2 -2.20494 -0.00006 -0.00126 0.00949 0.00823 -2.19672 D3 2.07794 -0.00009 -0.00235 0.01734 0.01499 2.09293 D4 2.04485 0.00012 -0.00237 0.01961 0.01724 2.06209 D5 -0.00824 0.00019 -0.00020 0.00659 0.00639 -0.00185 D6 -2.00855 0.00016 -0.00129 0.01444 0.01315 -1.99540 D7 -2.28019 -0.00015 -0.00302 0.01769 0.01467 -2.26552 D8 1.94989 -0.00008 -0.00085 0.00467 0.00382 1.95371 D9 -0.05041 -0.00011 -0.00193 0.01252 0.01058 -0.03983 D10 2.20679 -0.00005 0.00600 -0.07084 -0.06485 2.14194 D11 -1.01320 -0.00016 0.00452 -0.06443 -0.05992 -1.07312 D12 0.41718 -0.00001 0.00528 -0.06930 -0.06402 0.35316 D13 -2.80281 -0.00012 0.00380 -0.06290 -0.05910 -2.86191 D14 -1.90188 0.00003 0.00561 -0.06757 -0.06196 -1.96384 D15 1.16132 -0.00009 0.00412 -0.06116 -0.05704 1.10428 D16 3.09164 -0.00013 -0.00091 -0.01156 -0.01247 3.07917 D17 0.00938 -0.00022 0.00023 -0.00750 -0.00727 0.00211 D18 -1.13257 -0.00005 -0.00039 -0.01135 -0.01174 -1.14431 D19 2.06835 -0.00014 0.00075 -0.00729 -0.00653 2.06182 D20 1.14663 -0.00005 -0.00057 -0.01148 -0.01205 1.13458 D21 -1.93563 -0.00014 0.00057 -0.00741 -0.00684 -1.94247 D22 -0.93716 0.00028 0.00578 -0.01808 -0.01229 -0.94945 D23 2.25612 -0.00016 0.00437 -0.03163 -0.02726 2.22886 D24 0.80859 0.00029 0.00482 -0.01286 -0.00805 0.80054 D25 -2.28132 -0.00015 0.00341 -0.02642 -0.02302 -2.30434 D26 3.08233 0.00019 0.00477 -0.01387 -0.00909 3.07324 D27 -0.00758 -0.00025 0.00336 -0.02742 -0.02406 -0.03164 D28 0.00935 -0.00022 0.00023 -0.00748 -0.00725 0.00210 D29 -3.12816 -0.00011 -0.00158 -0.01002 -0.01158 -3.13974 D30 -2.08868 -0.00015 0.00002 -0.00669 -0.00667 -2.09535 D31 1.05700 -0.00004 -0.00178 -0.00923 -0.01101 1.04599 D32 1.97402 -0.00005 0.00056 -0.00886 -0.00830 1.96572 D33 -1.16349 0.00007 -0.00125 -0.01141 -0.01264 -1.17612 D34 3.06727 -0.00004 0.00047 0.00830 0.00878 3.07605 D35 -0.12331 0.00035 0.00179 0.02125 0.02303 -0.10027 D36 -3.07615 -0.00003 0.00190 -0.01791 -0.01600 -3.09215 D37 -1.00202 -0.00014 0.00158 -0.01693 -0.01535 -1.01737 D38 1.12284 -0.00007 0.00191 -0.01814 -0.01624 1.10661 D39 -0.13567 -0.00019 -0.00041 -0.01282 -0.01323 -0.14891 D40 3.07774 -0.00007 0.00091 -0.01860 -0.01769 3.06005 D41 -3.13858 0.00004 -0.00297 0.02088 0.01790 -3.12067 D42 -1.09436 0.00007 -0.00319 0.02246 0.01927 -1.07509 D43 1.09316 0.00014 -0.00307 0.02205 0.01897 1.11213 D44 -0.00972 0.00022 -0.00024 0.00776 0.00753 -0.00219 D45 3.12718 0.00010 0.00183 0.01066 0.01251 3.13969 D46 -3.08521 0.00011 0.00097 0.01217 0.01314 -3.07208 D47 0.05169 -0.00002 0.00304 0.01507 0.01812 0.06981 Item Value Threshold Converged? Maximum Force 0.001192 0.000450 NO RMS Force 0.000239 0.000300 YES Maximum Displacement 0.172238 0.001800 NO RMS Displacement 0.050088 0.001200 NO Predicted change in Energy=-3.790025D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.669523 -1.553573 0.196892 2 6 0 0.737225 -0.553945 1.000604 3 6 0 0.591331 -0.733772 2.491976 4 8 0 0.191131 -2.015248 2.789272 5 6 0 2.482846 -2.508640 1.037391 6 8 0 2.425548 -3.878110 0.920152 7 6 0 0.093392 -2.349451 4.203204 8 1 0 -0.183249 -3.408220 4.177677 9 1 0 1.066275 -2.193097 4.683569 10 1 0 -0.676419 -1.729649 4.671857 11 6 0 1.452107 -4.558334 0.104265 12 1 0 1.707783 -5.613785 0.283223 13 1 0 0.441583 -4.341333 0.466212 14 1 0 1.588944 -4.303556 -0.948948 15 6 0 0.400129 -1.942239 -0.548270 16 1 0 0.277011 -2.615644 -1.364774 17 6 0 -0.391223 -1.094961 0.128489 18 1 0 -1.420848 -0.825398 0.134631 19 1 0 2.390735 -1.006919 -0.455718 20 1 0 0.991498 0.512607 0.804916 21 8 0 0.751764 0.105355 3.342004 22 8 0 3.310506 -2.131543 1.836869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.585683 0.000000 3 C 2.664955 1.509242 0.000000 4 O 3.019805 2.373385 1.375036 0.000000 5 C 1.509995 2.620950 2.973853 2.926513 0.000000 6 O 2.549147 3.729206 3.965077 3.457815 1.375673 7 C 4.378144 3.727601 2.405548 1.456176 3.969534 8 H 4.766459 4.368976 3.254878 2.002049 4.216480 9 H 4.571999 4.044667 2.675497 2.094247 3.924393 10 H 5.055667 4.105943 2.711244 2.092447 4.878230 11 C 3.014041 4.165287 4.590138 3.907251 2.476771 12 H 4.061310 5.201788 5.471707 4.640041 3.288072 13 H 3.058100 3.836311 4.140125 3.296969 2.802100 14 H 2.980243 4.311120 5.057523 4.600491 2.822468 15 C 1.522396 2.107132 3.277201 3.344876 2.678216 16 H 2.346462 3.171342 4.302877 4.198088 3.263058 17 C 2.112269 1.525346 2.584945 2.875035 3.329394 18 H 3.175611 2.341127 3.100698 3.325859 4.345929 19 H 1.115740 2.249479 3.464299 4.047832 2.119675 20 H 2.257988 1.113769 2.135361 3.311843 3.377291 21 O 3.672337 2.432497 1.205165 2.262030 3.891125 22 O 2.390899 3.132081 3.126794 3.263602 1.210945 6 7 8 9 10 6 O 0.000000 7 C 4.307456 0.000000 8 H 4.199772 1.094612 0.000000 9 H 4.341682 1.096221 1.814873 0.000000 10 H 5.321031 1.093801 1.817975 1.803304 0.000000 11 C 1.440820 4.850420 4.537603 5.168486 5.778839 12 H 1.983289 5.350550 4.858733 5.610320 6.327009 13 H 2.087284 4.248992 3.877639 4.774019 5.075260 14 H 2.091517 5.709629 5.497688 6.037588 6.584095 15 C 3.163255 4.778746 4.982370 5.280040 5.334218 16 H 3.380963 5.577360 5.617720 6.114241 6.175348 17 C 4.038173 4.290908 4.668013 4.907032 4.596342 18 H 4.973012 4.600972 4.954679 5.361830 4.685965 19 H 3.184017 5.365233 5.818934 5.438151 6.018455 20 H 4.620408 4.532806 5.303625 4.729733 4.771047 21 O 4.953272 2.683503 3.730658 2.679850 2.678704 22 O 2.161947 3.999606 4.394953 3.625474 4.908589 11 12 13 14 15 11 C 0.000000 12 H 1.100624 0.000000 13 H 1.095105 1.804406 0.000000 14 H 1.092196 1.802517 1.822236 0.000000 15 C 2.894203 3.985171 2.605099 2.673881 0.000000 16 H 2.704250 3.708348 2.521427 2.177872 1.065509 17 C 3.923443 4.984931 3.368464 3.921353 1.342431 18 H 4.710584 5.721805 3.992542 4.725524 2.242687 19 H 3.715798 4.715471 3.970827 3.428405 2.201342 20 H 5.139797 6.190145 4.896719 5.160271 2.864803 21 O 5.720440 6.555812 5.304660 6.208996 4.410275 22 O 3.513528 4.136248 3.872027 3.929655 3.767628 16 17 18 19 20 16 H 0.000000 17 C 2.233573 0.000000 18 H 2.887199 1.064344 0.000000 19 H 2.807527 2.844001 3.861299 0.000000 20 H 3.873499 2.225701 2.838829 2.419922 0.000000 21 O 5.457379 3.615779 3.984192 4.283232 2.580726 22 O 4.436999 4.206645 5.195126 2.714169 3.665277 21 22 21 O 0.000000 22 O 3.717029 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 0.863735 -0.970817 -0.715597 2 6 0 -0.638962 -1.388217 -0.429121 3 6 0 -1.662323 -0.305418 -0.188096 4 8 0 -1.255691 0.529369 0.826057 5 6 0 1.108481 0.507921 -0.898678 6 8 0 1.987564 1.243003 -0.137533 7 6 0 -2.114344 1.671815 1.105305 8 1 0 -1.563244 2.195284 1.892987 9 1 0 -2.213972 2.283501 0.201085 10 1 0 -3.091792 1.318447 1.446077 11 6 0 2.641291 0.720187 1.035186 12 1 0 3.228998 1.588404 1.370105 13 1 0 1.896216 0.446696 1.789720 14 1 0 3.299855 -0.109631 0.769504 15 6 0 1.189200 -1.737614 0.558681 16 1 0 2.137307 -1.936482 1.002363 17 6 0 -0.081647 -2.094920 0.802403 18 1 0 -0.607207 -2.653481 1.540390 19 1 0 1.263654 -1.477040 -1.625916 20 1 0 -1.042456 -2.077738 -1.205157 21 8 0 -2.720155 -0.170421 -0.749512 22 8 0 0.595789 1.148603 -1.789219 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2720325 0.8077383 0.6931103 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 435.6172415773 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_Cyclobutene_min_PM6_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 0.009625 0.003072 -0.004265 Ang= 1.26 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) = -0.192872171410 A.U. after 12 cycles NFock= 11 Conv=0.26D-08 -V/T= 0.9952 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 -0.000111751 0.000025250 0.000870611 2 6 0.000499888 0.000133166 0.000350443 3 6 -0.000474816 -0.000649531 -0.001577400 4 8 0.000035269 -0.000585288 0.000492099 5 6 0.000159829 -0.000041874 0.000830082 6 8 0.000150296 0.000029871 -0.000552231 7 6 -0.000017561 0.000230996 -0.000198274 8 1 0.000030549 0.000009306 -0.000129160 9 1 -0.000015752 -0.000100149 -0.000198205 10 1 -0.000034074 0.000032679 -0.000020112 11 6 -0.000274994 -0.000180016 0.000296228 12 1 -0.000054540 0.000151425 0.000076357 13 1 0.000059521 0.000106985 -0.000076485 14 1 0.000143526 -0.000016908 -0.000029109 15 6 -0.000427931 -0.000302252 -0.001118330 16 1 0.000217456 0.000305457 0.000529759 17 6 -0.000216610 -0.000295957 0.000964740 18 1 -0.000117688 0.000160374 -0.000112013 19 1 0.000499613 0.000134649 -0.000204118 20 1 0.000166166 -0.000198383 0.000115021 21 8 0.000110423 0.000853314 0.000402173 22 8 -0.000326818 0.000196886 -0.000712076 ------------------------------------------------------------------- Cartesian Forces: Max 0.001577400 RMS 0.000415036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001154088 RMS 0.000247999 Search for a local minimum. Step number 36 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 31 32 33 34 35 36 DE= -5.47D-05 DEPred=-3.79D-05 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 1.77D-01 DXNew= 1.2613D+00 5.2975D-01 Trust test= 1.44D+00 RLast= 1.77D-01 DXMaxT set to 7.50D-01 ITU= 1 1 -1 1 1 0 0 -1 0 0 1 1 1 1 1 1 0 0 -1 1 ITU= -1 1 1 0 0 0 1 0 1 1 0 1 0 0 1 0 Eigenvalues --- 0.00014 0.00218 0.00436 0.00918 0.00971 Eigenvalues --- 0.01073 0.01230 0.01312 0.01540 0.02970 Eigenvalues --- 0.03215 0.03356 0.03475 0.04358 0.05686 Eigenvalues --- 0.06280 0.07181 0.08317 0.08775 0.09844 Eigenvalues --- 0.10154 0.10407 0.11040 0.11096 0.12565 Eigenvalues --- 0.15279 0.15747 0.15881 0.15991 0.16013 Eigenvalues --- 0.16055 0.16159 0.18186 0.18364 0.19565 Eigenvalues --- 0.21361 0.22015 0.23058 0.24876 0.25625 Eigenvalues --- 0.29693 0.31094 0.31663 0.33327 0.36588 Eigenvalues --- 0.37137 0.37211 0.37222 0.37229 0.37250 Eigenvalues --- 0.37328 0.37843 0.40313 0.40732 0.41438 Eigenvalues --- 0.47480 0.62272 0.71217 0.84927 0.94474 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-1.75869788D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.26130 0.43149 -0.52566 -0.79885 -0.36829 Iteration 1 RMS(Cart)= 0.18724075 RMS(Int)= 0.05626541 Iteration 2 RMS(Cart)= 0.17030021 RMS(Int)= 0.01054712 Iteration 3 RMS(Cart)= 0.03837589 RMS(Int)= 0.00032744 Iteration 4 RMS(Cart)= 0.00052657 RMS(Int)= 0.00021256 Iteration 5 RMS(Cart)= 0.00000017 RMS(Int)= 0.00021256 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99651 -0.00039 0.00485 0.01340 0.01814 3.01465 R2 2.85348 -0.00033 0.00231 0.00370 0.00601 2.85949 R3 2.87691 0.00044 -0.00375 -0.00261 -0.00631 2.87060 R4 2.10844 0.00051 -0.00101 -0.00291 -0.00393 2.10452 R5 2.85205 -0.00115 0.00379 -0.00535 -0.00156 2.85049 R6 2.88249 -0.00014 -0.00248 -0.00469 -0.00720 2.87529 R7 2.10472 -0.00017 -0.00685 -0.00006 -0.00691 2.09781 R8 2.59844 0.00037 0.00381 0.00819 0.01200 2.61044 R9 2.27743 0.00089 -0.00305 -0.00155 -0.00460 2.27283 R10 2.75177 -0.00057 0.00299 0.00062 0.00361 2.75539 R11 2.59964 -0.00007 -0.00246 -0.00318 -0.00564 2.59401 R12 2.28836 -0.00063 -0.00359 -0.00144 -0.00503 2.28333 R13 2.72276 -0.00009 0.00097 0.00095 0.00191 2.72467 R14 2.06852 -0.00001 -0.00051 -0.00143 -0.00194 2.06657 R15 2.07156 -0.00012 0.00096 0.00063 0.00159 2.07315 R16 2.06698 0.00003 0.00112 0.00156 0.00268 2.06966 R17 2.07988 -0.00015 0.00085 0.00043 0.00127 2.08115 R18 2.06945 -0.00006 0.00173 0.00227 0.00400 2.07345 R19 2.06395 0.00004 0.00007 0.00009 0.00017 2.06412 R20 2.01352 -0.00062 0.00650 0.00893 0.01544 2.02896 R21 2.53683 0.00020 -0.00085 -0.00002 -0.00076 2.53607 R22 2.01132 0.00015 -0.00088 -0.00103 -0.00191 2.00941 A1 2.01893 0.00002 -0.00060 -0.00120 -0.00209 2.01685 A2 1.48950 -0.00011 -0.00063 -0.00241 -0.00318 1.48632 A3 1.94727 0.00012 0.00253 0.00615 0.00880 1.95608 A4 2.16529 0.00010 -0.00965 -0.00815 -0.01778 2.14751 A5 1.86220 -0.00019 0.00576 0.00750 0.01319 1.87539 A6 1.95818 0.00011 0.00202 -0.00268 -0.00059 1.95759 A7 2.07439 -0.00004 -0.00599 -0.00975 -0.01608 2.05831 A8 1.49229 0.00032 -0.00138 -0.00243 -0.00388 1.48841 A9 1.96103 -0.00010 -0.00189 -0.00050 -0.00280 1.95822 A10 2.03891 -0.00048 0.02766 0.03768 0.06571 2.10462 A11 1.88577 0.00018 -0.00357 -0.00427 -0.00782 1.87795 A12 1.99115 0.00010 -0.01507 -0.02138 -0.03653 1.95462 A13 1.93139 -0.00008 -0.00441 -0.00653 -0.01155 1.91984 A14 2.21572 -0.00032 0.00562 0.00975 0.01475 2.23047 A15 2.13548 0.00040 -0.00023 -0.00196 -0.00281 2.13267 A16 2.03014 0.00011 0.00092 -0.00045 0.00047 2.03062 A17 2.16491 -0.00001 0.01158 0.02035 0.03150 2.19640 A18 2.13965 -0.00048 -0.00889 -0.01353 -0.02286 2.11678 A19 1.97658 0.00049 -0.00153 -0.00473 -0.00670 1.96988 A20 2.14883 -0.00011 0.00457 0.00894 0.01350 2.16233 A21 1.78883 -0.00020 0.00360 0.00341 0.00699 1.79583 A22 1.91048 -0.00019 -0.00124 -0.00431 -0.00555 1.90493 A23 1.91052 0.00005 0.00315 0.00511 0.00826 1.91877 A24 1.95247 0.00004 0.00148 0.00281 0.00429 1.95675 A25 1.96083 0.00010 -0.00252 -0.00285 -0.00539 1.95544 A26 1.93482 0.00017 -0.00379 -0.00360 -0.00738 1.92743 A27 1.77595 -0.00005 0.00010 -0.00105 -0.00097 1.77498 A28 1.92061 0.00000 0.00253 0.00462 0.00715 1.92776 A29 1.92973 -0.00014 -0.00208 -0.00356 -0.00564 1.92409 A30 1.92905 0.00006 0.00215 0.00391 0.00604 1.93509 A31 1.92985 0.00006 -0.00113 -0.00172 -0.00287 1.92698 A32 1.96937 0.00006 -0.00138 -0.00201 -0.00339 1.96598 A33 2.25593 -0.00013 -0.00395 -0.01024 -0.01443 2.24150 A34 1.65453 -0.00008 0.00123 0.00163 0.00268 1.65721 A35 2.37042 0.00022 0.00244 0.00723 0.00928 2.37969 A36 1.64686 -0.00013 0.00111 0.00328 0.00419 1.65105 A37 2.24278 0.00006 -0.00375 -0.00696 -0.01090 2.23188 A38 2.39355 0.00007 0.00322 0.00368 0.00670 2.40025 D1 -0.13277 -0.00034 0.04011 0.06731 0.10735 -0.02542 D2 -2.19672 0.00003 0.00999 0.02702 0.03705 -2.15966 D3 2.09293 -0.00021 0.02713 0.05130 0.07850 2.17142 D4 2.06209 -0.00028 0.02864 0.05647 0.08502 2.14711 D5 -0.00185 0.00009 -0.00147 0.01618 0.01473 0.01287 D6 -1.99540 -0.00014 0.01567 0.04046 0.05617 -1.93923 D7 -2.26552 -0.00020 0.03076 0.05308 0.08375 -2.18177 D8 1.95371 0.00017 0.00064 0.01279 0.01346 1.96717 D9 -0.03983 -0.00006 0.01778 0.03707 0.05490 0.01507 D10 2.14194 -0.00013 -0.13107 -0.34066 -0.47173 1.67021 D11 -1.07312 -0.00022 -0.11209 -0.30350 -0.41575 -1.48887 D12 0.35316 -0.00007 -0.12348 -0.33117 -0.45457 -0.10141 D13 -2.86191 -0.00016 -0.10450 -0.29402 -0.39859 3.02269 D14 -1.96384 -0.00011 -0.12364 -0.32748 -0.45097 -2.41481 D15 1.10428 -0.00020 -0.10466 -0.29032 -0.39500 0.70929 D16 3.07917 0.00002 -0.00731 -0.03717 -0.04410 3.03507 D17 0.00211 -0.00011 0.00166 -0.01839 -0.01671 -0.01460 D18 -1.14431 0.00000 -0.01114 -0.04257 -0.05344 -1.19775 D19 2.06182 -0.00013 -0.00217 -0.02380 -0.02605 2.03577 D20 1.13458 -0.00008 -0.00993 -0.04266 -0.05229 1.08229 D21 -1.94247 -0.00021 -0.00097 -0.02388 -0.02490 -1.96737 D22 -0.94945 0.00001 -0.05054 -0.07132 -0.12156 -1.07101 D23 2.22886 0.00001 -0.07012 -0.11004 -0.18003 2.04884 D24 0.80054 0.00010 -0.03791 -0.05591 -0.09411 0.70643 D25 -2.30434 0.00009 -0.05748 -0.09463 -0.15257 -2.45691 D26 3.07324 0.00001 -0.03891 -0.05785 -0.09651 2.97672 D27 -0.03164 0.00000 -0.05848 -0.09657 -0.15498 -0.18662 D28 0.00210 -0.00011 0.00165 -0.01834 -0.01667 -0.01456 D29 -3.13974 0.00002 -0.00744 -0.01263 -0.01984 3.12360 D30 -2.09535 -0.00014 0.00373 -0.01357 -0.01035 -2.10570 D31 1.04599 -0.00002 -0.00536 -0.00786 -0.01353 1.03246 D32 1.96572 -0.00006 -0.00264 -0.02213 -0.02456 1.94116 D33 -1.17612 0.00007 -0.01173 -0.01642 -0.02774 -1.20386 D34 3.07605 -0.00004 0.00428 0.00016 0.00473 3.08078 D35 -0.10027 -0.00006 0.02298 0.03708 0.05977 -0.04050 D36 -3.09215 0.00000 -0.03533 -0.07068 -0.10598 3.08506 D37 -1.01737 -0.00015 -0.03230 -0.06758 -0.09987 -1.11724 D38 1.10661 -0.00004 -0.03576 -0.07152 -0.10731 0.99930 D39 -0.14891 -0.00014 -0.01428 -0.05292 -0.06694 -0.21584 D40 3.06005 -0.00003 -0.03128 -0.08653 -0.11807 2.94198 D41 -3.12067 0.00019 0.04586 0.10174 0.14759 -2.97308 D42 -1.07509 0.00024 0.04944 0.10761 0.15706 -0.91803 D43 1.11213 0.00021 0.04800 0.10581 0.15380 1.26593 D44 -0.00219 0.00011 -0.00171 0.01910 0.01749 0.01530 D45 3.13969 -0.00003 0.00873 0.01253 0.02121 -3.12229 D46 -3.07208 -0.00001 0.00857 0.04110 0.05015 -3.02192 D47 0.06981 -0.00015 0.01901 0.03453 0.05387 0.12368 Item Value Threshold Converged? Maximum Force 0.001154 0.000450 NO RMS Force 0.000248 0.000300 YES Maximum Displacement 1.492595 0.001800 NO RMS Displacement 0.380040 0.001200 NO Predicted change in Energy=-2.208161D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.772780 -1.383155 0.101432 2 6 0 0.679645 -0.583291 0.944164 3 6 0 0.570076 -0.878117 2.419424 4 8 0 0.228787 -2.202693 2.612409 5 6 0 2.627005 -2.350333 0.891729 6 8 0 2.399074 -3.696971 1.029154 7 6 0 0.162317 -2.658858 3.995708 8 1 0 -0.176418 -3.693804 3.895352 9 1 0 1.161128 -2.592916 4.444682 10 1 0 -0.550580 -2.045747 4.557290 11 6 0 1.169382 -4.347136 0.649648 12 1 0 1.309288 -5.354109 1.073070 13 1 0 0.311073 -3.844200 1.112525 14 1 0 1.089610 -4.399209 -0.438475 15 6 0 0.600355 -1.824714 -0.757626 16 1 0 0.617446 -2.388742 -1.671062 17 6 0 -0.323562 -1.168349 -0.038871 18 1 0 -1.378528 -1.035822 -0.051620 19 1 0 2.461125 -0.700155 -0.446232 20 1 0 0.782595 0.515950 0.828312 21 8 0 0.761255 -0.125319 3.337742 22 8 0 3.623737 -1.981768 1.466738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.595281 0.000000 3 C 2.659821 1.508417 0.000000 4 O 3.059503 2.368286 1.381384 0.000000 5 C 1.513176 2.630094 2.955034 2.955332 0.000000 6 O 2.570342 3.557902 3.636485 3.074038 1.372688 7 C 4.402998 3.726597 2.412877 1.458088 3.975495 8 H 4.851010 4.372373 3.265533 2.008369 4.322712 9 H 4.549886 4.064978 2.718740 2.092548 3.851119 10 H 5.068698 4.087410 2.681362 2.101097 4.860675 11 C 3.074055 3.806982 3.940224 3.055452 2.484047 12 H 4.114290 4.813914 4.732188 3.669941 3.285108 13 H 3.035727 3.285988 3.251571 2.225077 2.764766 14 H 3.139237 4.079337 4.564602 3.856630 2.886333 15 C 1.519057 2.107963 3.315209 3.411461 2.665324 16 H 2.342592 3.178510 4.360769 4.305090 3.256946 17 C 2.111984 1.521537 2.631737 2.899007 3.311940 18 H 3.174083 2.330760 3.150871 3.322966 4.319970 19 H 1.113662 2.262859 3.437982 4.073848 2.130902 20 H 2.261730 1.110113 2.126082 3.298594 3.409024 21 O 3.616495 2.438363 1.202731 2.263870 3.796668 22 O 2.376644 3.300984 3.383859 3.589854 1.208284 6 7 8 9 10 6 O 0.000000 7 C 3.857616 0.000000 8 H 3.853343 1.093584 0.000000 9 H 3.797009 1.097064 1.817346 0.000000 10 H 4.886179 1.095217 1.815007 1.800561 0.000000 11 C 1.441833 3.880796 3.573879 4.180866 4.850188 12 H 1.983852 4.137841 3.595721 4.360494 5.152102 13 H 2.094844 3.120882 2.829203 3.659450 3.980362 14 H 2.088485 4.852904 4.569735 5.207018 5.760788 15 C 3.151716 4.845808 5.074157 5.288536 5.442595 16 H 3.489531 5.691431 5.772207 6.143257 6.346204 17 C 3.866181 4.328455 4.677359 4.933148 4.684663 18 H 4.745531 4.624858 4.908006 5.393619 4.790356 19 H 3.340886 5.371393 5.896432 5.403108 5.993014 20 H 4.516863 4.527311 5.296080 4.783980 4.716453 21 O 4.557272 2.685231 3.731520 2.733907 2.626072 22 O 2.152488 4.339996 4.823941 3.912301 5.194278 11 12 13 14 15 11 C 0.000000 12 H 1.101297 0.000000 13 H 1.097221 1.810473 0.000000 14 H 1.092285 1.801349 1.822020 0.000000 15 C 2.943946 4.038645 2.767575 2.639934 0.000000 16 H 3.086363 4.099061 3.156039 2.405034 1.073678 17 C 3.578774 4.628520 2.981385 3.548971 1.342031 18 H 4.236558 5.209307 3.478070 4.189718 2.244276 19 H 4.021197 5.029343 4.115515 3.945139 2.196376 20 H 4.881714 5.898721 4.394772 5.085057 2.833218 21 O 5.021568 5.724449 4.357100 5.712597 4.436876 22 O 3.505205 4.109055 3.816787 3.986936 3.756767 16 17 18 19 20 16 H 0.000000 17 C 2.244750 0.000000 18 H 2.904634 1.063334 0.000000 19 H 2.784006 2.853004 3.874445 0.000000 20 H 3.835542 2.193731 2.802272 2.433277 0.000000 21 O 5.498353 3.696790 4.110409 4.187893 2.590158 22 O 4.364539 4.302287 5.312521 2.579467 3.836439 21 22 21 O 0.000000 22 O 3.891126 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 1.085354 -1.023918 -0.578810 2 6 0 -0.376767 -1.531005 -0.191530 3 6 0 -1.502930 -0.527852 -0.219158 4 8 0 -1.255846 0.484870 0.687246 5 6 0 1.187498 0.433033 -0.974490 6 8 0 1.535260 1.469086 -0.143870 7 6 0 -2.223191 1.575410 0.718653 8 1 0 -1.854895 2.204892 1.533537 9 1 0 -2.207953 2.097748 -0.245962 10 1 0 -3.224056 1.181026 0.924155 11 6 0 1.608914 1.358599 1.291835 12 1 0 1.734452 2.411121 1.590649 13 1 0 0.674303 0.947089 1.693150 14 1 0 2.484582 0.773416 1.581412 15 6 0 1.487629 -1.540080 0.792061 16 1 0 2.470718 -1.604105 1.218935 17 6 0 0.254645 -1.949981 1.127884 18 1 0 -0.220591 -2.402925 1.964348 19 1 0 1.532649 -1.625776 -1.402181 20 1 0 -0.691615 -2.405849 -0.798053 21 8 0 -2.482379 -0.538254 -0.917106 22 8 0 0.974901 0.791565 -2.108601 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1585171 0.8886822 0.7739732 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 439.7291813980 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_Cyclobutene_min_PM6_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992047 0.080085 0.060729 -0.075766 Ang= 14.46 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) = -0.193004988890 A.U. after 14 cycles NFock= 13 Conv=0.63D-08 -V/T= 0.9952 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 -0.004432083 -0.000892907 0.003796618 2 6 0.004868444 -0.000212235 0.000162093 3 6 0.000601422 -0.007324267 -0.004833812 4 8 -0.002072834 0.002255473 0.002945778 5 6 -0.003387957 0.000546421 0.000035288 6 8 -0.000240282 -0.001465940 -0.001970680 7 6 0.000326843 0.001418400 -0.000392182 8 1 0.000299884 -0.000015880 -0.000505594 9 1 -0.000295324 -0.000333290 -0.000732197 10 1 0.000142421 0.000003502 -0.000713113 11 6 -0.000748467 0.000333778 -0.001285250 12 1 -0.000131392 0.001019205 -0.000060479 13 1 0.000373258 0.000689349 -0.000150381 14 1 0.000107474 0.000761424 0.000095012 15 6 0.000247834 -0.002882985 -0.006360725 16 1 -0.000313866 0.000682635 0.004744355 17 6 -0.002190081 -0.002873418 0.003106868 18 1 -0.000775290 0.000153416 -0.000962087 19 1 0.001165642 0.000630261 0.000745323 20 1 0.001900779 0.002794042 0.000167088 21 8 -0.001375748 0.002235141 0.001162886 22 8 0.005929326 0.002477877 0.001005191 ------------------------------------------------------------------- Cartesian Forces: Max 0.007324267 RMS 0.002272698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010077284 RMS 0.002130724 Search for a local minimum. Step number 37 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 36 37 DE= -1.33D-04 DEPred=-2.21D-04 R= 6.01D-01 TightC=F SS= 1.41D+00 RLast= 1.19D+00 DXNew= 1.2613D+00 3.5823D+00 Trust test= 6.01D-01 RLast= 1.19D+00 DXMaxT set to 1.26D+00 ITU= 1 1 1 -1 1 1 0 0 -1 0 0 1 1 1 1 1 1 0 0 -1 ITU= 1 -1 1 1 0 0 0 1 0 1 1 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00075 0.00305 0.00439 0.00938 0.00990 Eigenvalues --- 0.01089 0.01225 0.01313 0.01537 0.02992 Eigenvalues --- 0.03298 0.03342 0.03467 0.04533 0.05704 Eigenvalues --- 0.06217 0.07314 0.08281 0.08912 0.10153 Eigenvalues --- 0.10277 0.10409 0.11004 0.11155 0.12609 Eigenvalues --- 0.15280 0.15749 0.15895 0.15990 0.16019 Eigenvalues --- 0.16073 0.16188 0.18210 0.18548 0.19634 Eigenvalues --- 0.21343 0.22046 0.23324 0.24895 0.25751 Eigenvalues --- 0.30378 0.31566 0.31841 0.33632 0.36636 Eigenvalues --- 0.37154 0.37216 0.37224 0.37245 0.37249 Eigenvalues --- 0.37367 0.37764 0.40424 0.40809 0.41550 Eigenvalues --- 0.47624 0.62264 0.74727 0.88083 1.00359 RFO step: Lambda=-8.45253373D-04 EMin= 7.47844419D-04 Quartic linear search produced a step of -0.31955. Iteration 1 RMS(Cart)= 0.08742207 RMS(Int)= 0.00201781 Iteration 2 RMS(Cart)= 0.00339044 RMS(Int)= 0.00005169 Iteration 3 RMS(Cart)= 0.00000590 RMS(Int)= 0.00005163 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01465 -0.00260 -0.00580 -0.00806 -0.01389 3.00076 R2 2.85949 -0.00293 -0.00192 0.00522 0.00330 2.86279 R3 2.87060 0.00162 0.00202 -0.00044 0.00158 2.87218 R4 2.10452 0.00074 0.00125 0.00052 0.00177 2.10629 R5 2.85049 -0.00248 0.00050 0.00190 0.00240 2.85290 R6 2.87529 0.00165 0.00230 -0.00108 0.00121 2.87650 R7 2.09781 0.00293 0.00221 -0.00189 0.00032 2.09813 R8 2.61044 -0.00271 -0.00383 0.00186 -0.00198 2.60846 R9 2.27283 0.00207 0.00147 -0.00246 -0.00099 2.27184 R10 2.75539 -0.00258 -0.00115 0.00095 -0.00020 2.75519 R11 2.59401 -0.00154 0.00180 -0.00242 -0.00062 2.59339 R12 2.28333 0.00613 0.00161 -0.00160 0.00001 2.28333 R13 2.72467 -0.00056 -0.00061 0.00221 0.00160 2.72627 R14 2.06657 -0.00003 0.00062 -0.00043 0.00019 2.06677 R15 2.07315 -0.00059 -0.00051 0.00005 -0.00046 2.07269 R16 2.06966 -0.00046 -0.00086 0.00093 0.00007 2.06974 R17 2.08115 -0.00097 -0.00041 -0.00040 -0.00080 2.08034 R18 2.07345 -0.00004 -0.00128 0.00175 0.00047 2.07392 R19 2.06412 -0.00014 -0.00005 0.00002 -0.00003 2.06409 R20 2.02896 -0.00440 -0.00493 -0.00105 -0.00598 2.02298 R21 2.53607 0.00037 0.00024 0.00059 0.00086 2.53694 R22 2.00941 0.00080 0.00061 0.00023 0.00084 2.01025 A1 2.01685 0.00240 0.00067 0.01522 0.01602 2.03287 A2 1.48632 0.00039 0.00102 0.00242 0.00348 1.48980 A3 1.95608 -0.00074 -0.00281 -0.00651 -0.00931 1.94677 A4 2.14751 -0.00250 0.00568 -0.01489 -0.00927 2.13824 A5 1.87539 -0.00082 -0.00422 -0.00302 -0.00721 1.86818 A6 1.95759 0.00167 0.00019 0.00835 0.00853 1.96611 A7 2.05831 0.00205 0.00514 0.00578 0.01107 2.06938 A8 1.48841 0.00074 0.00124 0.00038 0.00161 1.49002 A9 1.95822 -0.00127 0.00090 -0.01048 -0.00946 1.94876 A10 2.10462 -0.00334 -0.02100 0.01182 -0.00926 2.09537 A11 1.87795 0.00018 0.00250 -0.00386 -0.00137 1.87658 A12 1.95462 0.00173 0.01167 -0.00394 0.00777 1.96239 A13 1.91984 0.00271 0.00369 0.00267 0.00649 1.92633 A14 2.23047 -0.00202 -0.00471 -0.00091 -0.00548 2.22499 A15 2.13267 -0.00064 0.00090 -0.00187 -0.00083 2.13183 A16 2.03062 -0.00065 -0.00015 0.00114 0.00099 2.03161 A17 2.19640 -0.01008 -0.01006 -0.00160 -0.01165 2.18476 A18 2.11678 0.00385 0.00731 -0.00498 0.00235 2.11914 A19 1.96988 0.00621 0.00214 0.00644 0.00860 1.97848 A20 2.16233 -0.00976 -0.00431 -0.00684 -0.01115 2.15118 A21 1.79583 -0.00070 -0.00224 0.00132 -0.00091 1.79491 A22 1.90493 -0.00042 0.00177 -0.00275 -0.00097 1.90395 A23 1.91877 -0.00051 -0.00264 0.00222 -0.00042 1.91836 A24 1.95675 0.00006 -0.00137 0.00099 -0.00038 1.95638 A25 1.95544 0.00063 0.00172 -0.00020 0.00153 1.95696 A26 1.92743 0.00078 0.00236 -0.00143 0.00093 1.92837 A27 1.77498 0.00031 0.00031 0.00140 0.00172 1.77669 A28 1.92776 -0.00107 -0.00228 -0.00126 -0.00354 1.92422 A29 1.92409 -0.00058 0.00180 -0.00118 0.00062 1.92471 A30 1.93509 0.00048 -0.00193 0.00226 0.00034 1.93543 A31 1.92698 0.00082 0.00092 0.00128 0.00220 1.92918 A32 1.96598 0.00004 0.00108 -0.00215 -0.00107 1.96491 A33 2.24150 0.00024 0.00461 0.00590 0.01042 2.25192 A34 1.65721 -0.00035 -0.00086 -0.00306 -0.00395 1.65326 A35 2.37969 0.00010 -0.00296 -0.00111 -0.00417 2.37552 A36 1.65105 -0.00078 -0.00134 -0.00013 -0.00145 1.64960 A37 2.23188 0.00113 0.00348 0.00049 0.00396 2.23584 A38 2.40025 -0.00034 -0.00214 -0.00036 -0.00251 2.39774 D1 -0.02542 -0.00078 -0.03430 0.03970 0.00540 -0.02002 D2 -2.15966 0.00217 -0.01184 0.02443 0.01254 -2.14713 D3 2.17142 0.00009 -0.02508 0.02933 0.00420 2.17563 D4 2.14711 -0.00286 -0.02717 0.02755 0.00045 2.14756 D5 0.01287 0.00008 -0.00471 0.01229 0.00759 0.02046 D6 -1.93923 -0.00199 -0.01795 0.01718 -0.00074 -1.93997 D7 -2.18177 -0.00095 -0.02676 0.03709 0.01035 -2.17142 D8 1.96717 0.00199 -0.00430 0.02182 0.01749 1.98466 D9 0.01507 -0.00008 -0.01754 0.02672 0.00916 0.02423 D10 1.67021 0.00118 0.15074 -0.11183 0.03886 1.70907 D11 -1.48887 -0.00054 0.13285 -0.12264 0.01023 -1.47865 D12 -0.10141 0.00038 0.14525 -0.11743 0.02787 -0.07354 D13 3.02269 -0.00135 0.12737 -0.12823 -0.00077 3.02192 D14 -2.41481 0.00128 0.14411 -0.11177 0.03226 -2.38255 D15 0.70929 -0.00044 0.12622 -0.12258 0.00362 0.71291 D16 3.03507 -0.00022 0.01409 0.00249 0.01662 3.05168 D17 -0.01460 -0.00010 0.00534 -0.01392 -0.00861 -0.02320 D18 -1.19775 0.00236 0.01708 0.01907 0.03616 -1.16159 D19 2.03577 0.00248 0.00832 0.00266 0.01094 2.04671 D20 1.08229 0.00030 0.01671 0.00795 0.02465 1.10694 D21 -1.96737 0.00042 0.00796 -0.00846 -0.00057 -1.96795 D22 -1.07101 -0.00156 0.03884 -0.14379 -0.10498 -1.17599 D23 2.04884 0.00066 0.05753 -0.14946 -0.09192 1.95691 D24 0.70643 -0.00133 0.03007 -0.13127 -0.10117 0.60526 D25 -2.45691 0.00089 0.04875 -0.13694 -0.08811 -2.54502 D26 2.97672 -0.00163 0.03084 -0.13033 -0.09955 2.87718 D27 -0.18662 0.00059 0.04952 -0.13599 -0.08649 -0.27310 D28 -0.01456 -0.00010 0.00533 -0.01390 -0.00860 -0.02316 D29 3.12360 0.00071 0.00634 -0.01346 -0.00716 3.11644 D30 -2.10570 -0.00219 0.00331 -0.02388 -0.02046 -2.12616 D31 1.03246 -0.00138 0.00432 -0.02344 -0.01902 1.01345 D32 1.94116 -0.00105 0.00785 -0.02537 -0.01760 1.92356 D33 -1.20386 -0.00024 0.00886 -0.02492 -0.01616 -1.22002 D34 3.08078 0.00066 -0.00151 0.02063 0.01905 3.09983 D35 -0.04050 -0.00139 -0.01910 0.02591 0.00688 -0.03362 D36 3.08506 0.00015 0.03387 -0.03752 -0.00367 3.08139 D37 -1.11724 -0.00034 0.03191 -0.03694 -0.00502 -1.12226 D38 0.99930 0.00004 0.03429 -0.03905 -0.00475 0.99454 D39 -0.21584 0.00001 0.02139 -0.03595 -0.01465 -0.23050 D40 2.94198 0.00162 0.03773 -0.02583 0.01200 2.95397 D41 -2.97308 0.00034 -0.04716 0.04741 0.00025 -2.97283 D42 -0.91803 0.00060 -0.05019 0.05022 0.00002 -0.91800 D43 1.26593 -0.00052 -0.04915 0.04571 -0.00343 1.26250 D44 0.01530 0.00008 -0.00559 0.01456 0.00890 0.02420 D45 -3.12229 -0.00086 -0.00678 0.01404 0.00721 -3.11508 D46 -3.02192 0.00021 -0.01603 -0.00470 -0.02071 -3.04263 D47 0.12368 -0.00074 -0.01721 -0.00522 -0.02240 0.10127 Item Value Threshold Converged? Maximum Force 0.010077 0.000450 NO RMS Force 0.002131 0.000300 NO Maximum Displacement 0.360454 0.001800 NO RMS Displacement 0.088290 0.001200 NO Predicted change in Energy=-6.278026D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.768696 -1.390249 0.103791 2 6 0 0.688021 -0.604932 0.962248 3 6 0 0.601681 -0.883279 2.443539 4 8 0 0.148858 -2.168218 2.665386 5 6 0 2.660483 -2.354249 0.859047 6 8 0 2.465120 -3.709894 0.945275 7 6 0 0.066907 -2.595550 4.056926 8 1 0 -0.367161 -3.596356 3.978696 9 1 0 1.076154 -2.616016 4.485896 10 1 0 -0.575304 -1.910254 4.620416 11 6 0 1.236178 -4.358317 0.557238 12 1 0 1.393377 -5.381371 0.932157 13 1 0 0.382240 -3.884794 1.058242 14 1 0 1.136123 -4.360028 -0.530436 15 6 0 0.586970 -1.854338 -0.731806 16 1 0 0.584153 -2.432149 -1.632987 17 6 0 -0.331189 -1.216015 0.011029 18 1 0 -1.389391 -1.108172 0.025108 19 1 0 2.437893 -0.691683 -0.449848 20 1 0 0.782212 0.493837 0.833564 21 8 0 0.881225 -0.138961 3.345287 22 8 0 3.664346 -1.978466 1.416724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.587932 0.000000 3 C 2.663337 1.509688 0.000000 4 O 3.129039 2.373866 1.380338 0.000000 5 C 1.514922 2.638439 2.985470 3.099311 0.000000 6 O 2.563954 3.577591 3.702291 3.271180 1.372362 7 C 4.469464 3.731672 2.412648 1.457982 4.124474 8 H 4.944056 4.377326 3.264375 2.007645 4.521247 9 H 4.602713 4.075684 2.720059 2.091568 3.966441 10 H 5.115139 4.084367 2.679321 2.100738 4.981500 11 C 3.049364 3.814761 4.004573 3.228480 2.477099 12 H 4.093424 4.828333 4.810810 3.857106 3.282434 13 H 3.009318 3.295483 3.313049 2.363052 2.751842 14 H 3.101932 4.065666 4.606293 3.999000 2.877062 15 C 1.519894 2.107378 3.320540 3.439677 2.660860 16 H 2.346294 3.175650 4.360891 4.328412 3.244602 17 C 2.109142 1.522179 2.626417 2.860550 3.311315 18 H 3.171636 2.333907 3.140662 3.234344 4.318523 19 H 1.114600 2.250242 3.432211 4.138178 2.127645 20 H 2.248443 1.110282 2.126279 3.292909 3.411765 21 O 3.586170 2.435843 1.202207 2.261970 3.775532 22 O 2.379765 3.309328 3.410821 3.735482 1.208288 6 7 8 9 10 6 O 0.000000 7 C 4.083572 0.000000 8 H 4.151669 1.093686 0.000000 9 H 3.957499 1.096820 1.816997 0.000000 10 H 5.097995 1.095257 1.816059 1.800975 0.000000 11 C 1.442679 4.089297 3.854563 4.300648 5.077784 12 H 1.985608 4.391412 3.945526 4.514076 5.433932 13 H 2.093261 3.279282 3.028837 3.720233 4.183872 14 H 2.089648 5.029959 4.814076 5.311192 5.954968 15 C 3.127800 4.873583 5.112125 5.295646 5.477252 16 H 3.437747 5.715710 5.809592 6.141384 6.381360 17 C 3.861553 4.293119 4.627061 4.895411 4.667762 18 H 4.740562 4.537472 4.781932 5.315180 4.735286 19 H 3.325163 5.436662 5.993117 5.469822 6.022611 20 H 4.529461 4.521729 5.286076 4.805946 4.686444 21 O 4.584795 2.684096 3.730048 2.734006 2.623912 22 O 2.158298 4.504778 5.043246 4.065099 5.314408 11 12 13 14 15 11 C 0.000000 12 H 1.100871 0.000000 13 H 1.097469 1.810536 0.000000 14 H 1.092268 1.802360 1.821560 0.000000 15 C 2.890158 3.982340 2.714578 2.573053 0.000000 16 H 2.988702 3.991581 3.064907 2.288450 1.070514 17 C 3.553736 4.601391 2.954321 3.511553 1.342489 18 H 4.211914 5.179457 3.451908 4.154686 2.244033 19 H 3.987799 4.999413 4.086074 3.893309 2.203901 20 H 4.881171 5.907734 4.402597 5.054280 2.828856 21 O 5.069730 5.793821 4.417106 5.736166 4.433033 22 O 3.506908 4.119693 3.812456 3.981856 3.755240 16 17 18 19 20 16 H 0.000000 17 C 2.240451 0.000000 18 H 2.897770 1.063777 0.000000 19 H 2.804531 2.855721 3.879065 0.000000 20 H 3.832035 2.199958 2.817071 2.407049 0.000000 21 O 5.489095 3.707730 4.137470 4.139053 2.592101 22 O 4.358228 4.303674 5.313593 2.577613 3.841752 21 22 21 O 0.000000 22 O 3.853426 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 1.073829 -1.027577 -0.560239 2 6 0 -0.401429 -1.499126 -0.209834 3 6 0 -1.517332 -0.484124 -0.270567 4 8 0 -1.360767 0.462062 0.722183 5 6 0 1.241793 0.423864 -0.960360 6 8 0 1.646453 1.433075 -0.123030 7 6 0 -2.341221 1.540783 0.750134 8 1 0 -2.051704 2.109438 1.638368 9 1 0 -2.248245 2.133877 -0.167803 10 1 0 -3.350783 1.125135 0.837362 11 6 0 1.701879 1.295938 1.312046 12 1 0 1.887455 2.333342 1.630274 13 1 0 0.739491 0.934834 1.696563 14 1 0 2.536325 0.652128 1.598852 15 6 0 1.434208 -1.540193 0.824473 16 1 0 2.396718 -1.610770 1.287718 17 6 0 0.181828 -1.911385 1.134369 18 1 0 -0.324931 -2.337720 1.966868 19 1 0 1.517940 -1.644563 -1.375363 20 1 0 -0.709383 -2.371553 -0.823641 21 8 0 -2.430803 -0.447004 -1.051269 22 8 0 1.065841 0.787714 -2.099049 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1718472 0.8476716 0.7625362 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 437.9665161871 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_Cyclobutene_min_PM6_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999880 -0.006519 0.011435 0.008114 Ang= -1.77 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) = -0.193661043970 A.U. after 13 cycles NFock= 12 Conv=0.70D-08 -V/T= 0.9951 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 -0.001460949 -0.002069438 0.002645779 2 6 0.002464812 -0.000685254 0.002421773 3 6 0.000442285 -0.007100193 -0.005784625 4 8 -0.001161606 0.000922637 0.001087402 5 6 -0.002366039 0.002208417 -0.001559434 6 8 -0.000869681 -0.001311351 -0.001002787 7 6 0.000763275 0.001413041 -0.000704084 8 1 0.000126547 0.000031344 -0.000482676 9 1 -0.000339310 -0.000223489 -0.000500220 10 1 0.000125195 -0.000120885 -0.000628255 11 6 -0.000945318 0.000406869 0.000106943 12 1 -0.000080380 0.000843003 -0.000003853 13 1 0.000294640 0.000388775 0.000077657 14 1 0.000303566 0.000209759 0.000112120 15 6 -0.000768309 -0.002013633 -0.003962254 16 1 0.000478837 0.000751354 0.002985634 17 6 -0.002000561 -0.001637806 0.001944713 18 1 -0.000518538 0.000283378 -0.000725352 19 1 0.000968923 0.000139010 -0.000040844 20 1 0.001001599 0.002977996 0.000264851 21 8 -0.000605396 0.003053978 0.002413260 22 8 0.004146410 0.001532487 0.001334251 ------------------------------------------------------------------- Cartesian Forces: Max 0.007100193 RMS 0.001846983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005632329 RMS 0.001401292 Search for a local minimum. Step number 38 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 37 38 DE= -6.56D-04 DEPred=-6.28D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.58D-01 DXNew= 2.1213D+00 7.7437D-01 Trust test= 1.05D+00 RLast= 2.58D-01 DXMaxT set to 1.26D+00 ITU= 1 1 1 1 -1 1 1 0 0 -1 0 0 1 1 1 1 1 1 0 0 ITU= -1 1 -1 1 1 0 0 0 1 0 1 1 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00054 0.00408 0.00463 0.00913 0.01002 Eigenvalues --- 0.01189 0.01242 0.01309 0.01584 0.03089 Eigenvalues --- 0.03167 0.03380 0.03532 0.05221 0.05871 Eigenvalues --- 0.06127 0.07193 0.08431 0.09353 0.10152 Eigenvalues --- 0.10328 0.10705 0.11009 0.11050 0.12521 Eigenvalues --- 0.15275 0.15738 0.15846 0.15975 0.16003 Eigenvalues --- 0.16058 0.16138 0.18040 0.18298 0.19271 Eigenvalues --- 0.21362 0.21990 0.23160 0.24984 0.25738 Eigenvalues --- 0.30246 0.31342 0.31663 0.33428 0.36193 Eigenvalues --- 0.37118 0.37191 0.37219 0.37226 0.37249 Eigenvalues --- 0.37304 0.37739 0.40144 0.40703 0.41324 Eigenvalues --- 0.48532 0.61947 0.63874 0.81943 0.91925 RFO step: Lambda=-1.24112191D-03 EMin= 5.41962993D-04 Quartic linear search produced a step of 0.11462. Iteration 1 RMS(Cart)= 0.14448734 RMS(Int)= 0.00668890 Iteration 2 RMS(Cart)= 0.01096078 RMS(Int)= 0.00005762 Iteration 3 RMS(Cart)= 0.00005582 RMS(Int)= 0.00004796 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004796 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.00076 -0.00177 -0.00159 -0.00799 -0.00964 2.99112 R2 2.86279 -0.00290 0.00038 0.00389 0.00427 2.86706 R3 2.87218 0.00144 0.00018 0.00081 0.00099 2.87317 R4 2.10629 0.00069 0.00020 0.00312 0.00333 2.10962 R5 2.85290 -0.00410 0.00028 -0.00038 -0.00011 2.85279 R6 2.87650 0.00127 0.00014 0.00039 0.00053 2.87703 R7 2.09813 0.00300 0.00004 0.00319 0.00323 2.10136 R8 2.60846 -0.00192 -0.00023 0.00246 0.00223 2.61069 R9 2.27184 0.00356 -0.00011 -0.00067 -0.00079 2.27105 R10 2.75519 -0.00257 -0.00002 -0.00043 -0.00046 2.75473 R11 2.59339 -0.00039 -0.00007 -0.00124 -0.00131 2.59208 R12 2.28333 0.00454 0.00000 -0.00128 -0.00128 2.28205 R13 2.72627 -0.00055 0.00018 0.00382 0.00401 2.73027 R14 2.06677 -0.00004 0.00002 0.00011 0.00013 2.06689 R15 2.07269 -0.00050 -0.00005 -0.00059 -0.00064 2.07205 R16 2.06974 -0.00047 0.00001 0.00021 0.00022 2.06996 R17 2.08034 -0.00080 -0.00009 -0.00162 -0.00172 2.07863 R18 2.07392 -0.00003 0.00005 0.00326 0.00332 2.07723 R19 2.06409 -0.00014 0.00000 -0.00038 -0.00039 2.06370 R20 2.02298 -0.00292 -0.00069 -0.00416 -0.00484 2.01814 R21 2.53694 0.00067 0.00010 0.00083 0.00099 2.53792 R22 2.01025 0.00053 0.00010 0.00067 0.00076 2.01101 A1 2.03287 0.00000 0.00184 0.01784 0.01977 2.05264 A2 1.48980 -0.00004 0.00040 0.00268 0.00312 1.49292 A3 1.94677 0.00062 -0.00107 -0.00228 -0.00332 1.94345 A4 2.13824 -0.00043 -0.00106 -0.01243 -0.01358 2.12466 A5 1.86818 -0.00058 -0.00083 -0.00570 -0.00662 1.86156 A6 1.96611 0.00070 0.00098 0.00288 0.00380 1.96991 A7 2.06938 -0.00036 0.00127 0.00214 0.00345 2.07283 A8 1.49002 0.00097 0.00018 0.00068 0.00080 1.49082 A9 1.94876 -0.00022 -0.00108 -0.00377 -0.00485 1.94391 A10 2.09537 -0.00220 -0.00106 -0.00918 -0.01018 2.08518 A11 1.87658 0.00105 -0.00016 0.00189 0.00173 1.87830 A12 1.96239 0.00067 0.00089 0.00814 0.00904 1.97143 A13 1.92633 -0.00071 0.00074 0.00491 0.00563 1.93196 A14 2.22499 -0.00011 -0.00063 -0.00128 -0.00194 2.22305 A15 2.13183 0.00084 -0.00010 -0.00354 -0.00367 2.12817 A16 2.03161 -0.00092 0.00011 0.00090 0.00102 2.03262 A17 2.18476 -0.00563 -0.00133 -0.01964 -0.02102 2.16373 A18 2.11914 0.00249 0.00027 0.00747 0.00769 2.12683 A19 1.97848 0.00315 0.00099 0.01174 0.01269 1.99117 A20 2.15118 -0.00536 -0.00128 -0.01955 -0.02083 2.13036 A21 1.79491 -0.00072 -0.00010 0.00152 0.00141 1.79633 A22 1.90395 -0.00014 -0.00011 -0.00120 -0.00131 1.90264 A23 1.91836 -0.00043 -0.00005 0.00087 0.00082 1.91918 A24 1.95638 0.00014 -0.00004 -0.00036 -0.00041 1.95597 A25 1.95696 0.00044 0.00018 -0.00089 -0.00072 1.95625 A26 1.92837 0.00059 0.00011 0.00016 0.00026 1.92863 A27 1.77669 0.00000 0.00020 0.00300 0.00320 1.77989 A28 1.92422 -0.00068 -0.00041 -0.00603 -0.00645 1.91777 A29 1.92471 -0.00039 0.00007 0.00067 0.00073 1.92544 A30 1.93543 0.00026 0.00004 0.00193 0.00197 1.93740 A31 1.92918 0.00043 0.00025 0.00264 0.00288 1.93206 A32 1.96491 0.00034 -0.00012 -0.00179 -0.00192 1.96298 A33 2.25192 -0.00060 0.00119 0.00683 0.00791 2.25983 A34 1.65326 0.00007 -0.00045 -0.00276 -0.00332 1.64993 A35 2.37552 0.00057 -0.00048 -0.00253 -0.00314 2.37239 A36 1.64960 -0.00099 -0.00017 -0.00007 -0.00023 1.64937 A37 2.23584 0.00095 0.00045 0.00213 0.00258 2.23842 A38 2.39774 0.00004 -0.00029 -0.00206 -0.00235 2.39539 D1 -0.02002 -0.00158 0.00062 -0.01179 -0.01119 -0.03122 D2 -2.14713 0.00049 0.00144 -0.00202 -0.00064 -2.14776 D3 2.17563 -0.00060 0.00048 -0.01079 -0.01032 2.16531 D4 2.14756 -0.00209 0.00005 -0.02024 -0.02016 2.12740 D5 0.02046 -0.00002 0.00087 -0.01048 -0.00961 0.01085 D6 -1.93997 -0.00111 -0.00009 -0.01924 -0.01929 -1.95926 D7 -2.17142 -0.00131 0.00119 -0.01626 -0.01510 -2.18652 D8 1.98466 0.00076 0.00200 -0.00650 -0.00454 1.98012 D9 0.02423 -0.00032 0.00105 -0.01526 -0.01422 0.01000 D10 1.70907 -0.00112 0.00445 -0.12681 -0.12243 1.58664 D11 -1.47865 -0.00099 0.00117 -0.13878 -0.13768 -1.61633 D12 -0.07354 -0.00079 0.00319 -0.13593 -0.13261 -0.20615 D13 3.02192 -0.00066 -0.00009 -0.14790 -0.14786 2.87406 D14 -2.38255 -0.00078 0.00370 -0.12152 -0.11787 -2.50043 D15 0.71291 -0.00064 0.00042 -0.13349 -0.13312 0.57979 D16 3.05168 0.00045 0.00190 0.03229 0.03434 3.08602 D17 -0.02320 0.00002 -0.00099 0.01189 0.01090 -0.01230 D18 -1.16159 0.00031 0.00415 0.05259 0.05681 -1.10477 D19 2.04671 -0.00013 0.00125 0.03219 0.03337 2.08009 D20 1.10694 -0.00026 0.00283 0.03343 0.03634 1.14328 D21 -1.96795 -0.00070 -0.00007 0.01303 0.01290 -1.95505 D22 -1.17599 -0.00034 -0.01203 -0.11165 -0.12366 -1.29965 D23 1.95691 0.00095 -0.01054 -0.09986 -0.11037 1.84655 D24 0.60526 -0.00079 -0.01160 -0.11547 -0.12709 0.47817 D25 -2.54502 0.00050 -0.01010 -0.10367 -0.11380 -2.65882 D26 2.87718 -0.00072 -0.01141 -0.10989 -0.12130 2.75588 D27 -0.27310 0.00057 -0.00991 -0.09809 -0.10800 -0.38111 D28 -0.02316 0.00002 -0.00099 0.01186 0.01087 -0.01229 D29 3.11644 -0.00002 -0.00082 0.01002 0.00924 3.12569 D30 -2.12616 0.00038 -0.00234 0.01117 0.00880 -2.11736 D31 1.01345 0.00034 -0.00218 0.00933 0.00717 1.02061 D32 1.92356 0.00023 -0.00202 0.00867 0.00664 1.93020 D33 -1.22002 0.00019 -0.00185 0.00683 0.00501 -1.21501 D34 3.09983 0.00022 0.00218 0.03931 0.04149 3.14132 D35 -0.03362 -0.00098 0.00079 0.02824 0.02903 -0.00459 D36 3.08139 0.00002 -0.00042 -0.02834 -0.02876 3.05263 D37 -1.12226 -0.00027 -0.00058 -0.02852 -0.02909 -1.15136 D38 0.99454 0.00010 -0.00054 -0.02854 -0.02909 0.96546 D39 -0.23050 -0.00052 -0.00168 -0.07310 -0.07479 -0.30529 D40 2.95397 -0.00065 0.00138 -0.06195 -0.06057 2.89340 D41 -2.97283 0.00035 0.00003 0.01917 0.01921 -2.95363 D42 -0.91800 0.00035 0.00000 0.02037 0.02037 -0.89764 D43 1.26250 0.00002 -0.00039 0.01428 0.01389 1.27639 D44 0.02420 -0.00004 0.00102 -0.01247 -0.01141 0.01279 D45 -3.11508 0.00000 0.00083 -0.01034 -0.00954 -3.12462 D46 -3.04263 -0.00045 -0.00237 -0.03595 -0.03815 -3.08079 D47 0.10127 -0.00041 -0.00257 -0.03382 -0.03628 0.06499 Item Value Threshold Converged? Maximum Force 0.005632 0.000450 NO RMS Force 0.001401 0.000300 NO Maximum Displacement 0.560356 0.001800 NO RMS Displacement 0.147850 0.001200 NO Predicted change in Energy=-7.473689D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.795653 -1.354939 0.056949 2 6 0 0.702016 -0.642723 0.952527 3 6 0 0.641618 -0.972013 2.424568 4 8 0 0.088774 -2.222476 2.622801 5 6 0 2.756704 -2.306432 0.744615 6 8 0 2.533094 -3.652357 0.885912 7 6 0 -0.029377 -2.668660 4.005539 8 1 0 -0.567197 -3.616407 3.911619 9 1 0 0.974918 -2.804611 4.424080 10 1 0 -0.591847 -1.932052 4.589390 11 6 0 1.219067 -4.232119 0.728909 12 1 0 1.375120 -5.255503 1.100731 13 1 0 0.494839 -3.691667 1.354769 14 1 0 0.933152 -4.243747 -0.324998 15 6 0 0.621356 -1.860559 -0.765880 16 1 0 0.620265 -2.441945 -1.661711 17 6 0 -0.308645 -1.270322 0.002490 18 1 0 -1.370300 -1.203093 0.031644 19 1 0 2.420470 -0.609632 -0.491122 20 1 0 0.757851 0.463763 0.857161 21 8 0 1.002549 -0.283922 3.341389 22 8 0 3.827515 -1.938042 1.164108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.582831 0.000000 3 C 2.661587 1.509630 0.000000 4 O 3.201507 2.379390 1.381517 0.000000 5 C 1.517182 2.651961 3.012724 3.263813 0.000000 6 O 2.551299 3.523518 3.623449 3.322054 1.371670 7 C 4.544003 3.736340 2.414191 1.457740 4.304310 8 H 5.055272 4.382912 3.265788 2.008580 4.774334 9 H 4.674076 4.098770 2.732682 2.090153 4.118422 10 H 5.155214 4.069794 2.670125 2.101205 5.112264 11 C 3.010340 3.633333 3.719812 2.983799 2.464314 12 H 4.059646 4.663987 4.543001 3.629137 3.276066 13 H 2.972667 3.082334 2.926180 1.982755 2.721616 14 H 3.038915 3.827907 4.283614 3.672605 2.867508 15 C 1.520419 2.107737 3.311930 3.449316 2.653320 16 H 2.348811 3.174606 4.342675 4.322926 3.220735 17 C 2.106703 1.522461 2.618864 2.816126 3.319735 18 H 3.169693 2.335922 3.134852 3.143586 4.331032 19 H 1.116360 2.244616 3.434659 4.211245 2.125848 20 H 2.241663 1.111991 2.128786 3.283447 3.417903 21 O 3.544522 2.434280 1.201790 2.260385 3.729724 22 O 2.386267 3.389891 3.559763 4.023291 1.207610 6 7 8 9 10 6 O 0.000000 7 C 4.155236 0.000000 8 H 4.332205 1.093753 0.000000 9 H 3.957930 1.096480 1.816521 0.000000 10 H 5.142028 1.095374 1.815773 1.800955 0.000000 11 C 1.444799 3.839183 3.701281 3.968838 4.844897 12 H 1.989253 4.135490 3.789501 4.148696 5.204327 13 H 2.091855 2.889278 2.769669 3.230791 3.839258 14 H 2.091856 4.707538 4.538009 4.962519 5.640989 15 C 3.097369 4.882921 5.135626 5.286958 5.491437 16 H 3.407990 5.708866 5.818198 6.106894 6.387915 17 C 3.811825 4.249440 4.566426 4.853044 4.643031 18 H 4.686699 4.442725 4.639317 5.230526 4.680857 19 H 3.341718 5.519176 6.111544 5.573756 6.052640 20 H 4.482718 4.510442 5.266237 4.842758 4.635855 21 O 4.440527 2.681966 3.727562 2.743511 2.610735 22 O 2.166055 4.845942 5.447864 4.417654 5.591364 11 12 13 14 15 11 C 0.000000 12 H 1.099963 0.000000 13 H 1.099225 1.812461 0.000000 14 H 1.092063 1.803244 1.821683 0.000000 15 C 2.866347 3.946902 2.804659 2.443600 0.000000 16 H 3.046038 4.014598 3.267520 2.265213 1.067953 17 C 3.410840 4.463504 2.887413 3.238915 1.343010 18 H 4.045490 5.010220 3.379704 3.831274 2.243880 19 H 4.006776 5.021042 4.076065 3.930204 2.208420 20 H 4.720220 5.757634 4.193374 4.856839 2.838198 21 O 4.739218 5.465891 3.977078 5.396983 4.415965 22 O 3.500884 4.125991 3.770714 3.988866 3.743035 16 17 18 19 20 16 H 0.000000 17 C 2.237217 0.000000 18 H 2.892153 1.064180 0.000000 19 H 2.822833 2.851006 3.872391 0.000000 20 H 3.847958 2.207924 2.826467 2.394650 0.000000 21 O 5.462070 3.720277 4.174889 4.099357 2.605820 22 O 4.304140 4.347761 5.370279 2.546416 3.909696 21 22 21 O 0.000000 22 O 3.931552 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 1.221556 -0.971466 -0.421324 2 6 0 -0.256901 -1.501183 -0.224048 3 6 0 -1.405449 -0.543960 -0.432723 4 8 0 -1.506045 0.336313 0.627272 5 6 0 1.399446 0.471990 -0.853332 6 8 0 1.537098 1.521690 0.018827 7 6 0 -2.578580 1.320878 0.554425 8 1 0 -2.514251 1.824760 1.523063 9 1 0 -2.379931 2.004466 -0.279550 10 1 0 -3.540789 0.816097 0.415883 11 6 0 1.162749 1.416777 1.410337 12 1 0 1.214485 2.464795 1.740339 13 1 0 0.138070 1.027649 1.493446 14 1 0 1.886794 0.805106 1.952756 15 6 0 1.443587 -1.408650 1.017858 16 1 0 2.336128 -1.387516 1.603902 17 6 0 0.184963 -1.843610 1.192069 18 1 0 -0.391150 -2.275333 1.975771 19 1 0 1.782750 -1.596963 -1.156223 20 1 0 -0.451494 -2.401343 -0.847241 21 8 0 -2.163265 -0.505986 -1.364696 22 8 0 1.493607 0.782187 -2.016618 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1769826 0.8390011 0.7772173 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 438.9389314992 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_Cyclobutene_min_PM6_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996978 0.005807 0.067726 -0.037596 Ang= 8.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.193860309503 A.U. after 12 cycles NFock= 11 Conv=0.77D-08 -V/T= 0.9951 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 0.001333635 -0.002666422 0.002829820 2 6 0.001460733 -0.000134745 0.003246295 3 6 0.000321700 -0.004887979 -0.006354008 4 8 -0.002036710 0.002680104 0.002480914 5 6 -0.002526383 0.003287850 -0.002620510 6 8 -0.001518855 -0.001763136 0.000294323 7 6 0.001177638 0.001020533 -0.000380298 8 1 -0.000054891 0.000109838 -0.000414825 9 1 -0.000266128 -0.000048181 -0.000312284 10 1 0.000109329 -0.000091573 -0.000589065 11 6 0.000828789 -0.001712476 -0.000475764 12 1 0.000085671 0.000848841 -0.000108277 13 1 -0.000548752 -0.001287847 -0.001037727 14 1 0.000427394 -0.000692910 0.000137105 15 6 -0.001584776 -0.000450754 -0.002574265 16 1 0.001196982 0.000803550 0.001246006 17 6 -0.002107681 -0.001260883 0.001069029 18 1 -0.000278687 0.000295431 -0.000472125 19 1 0.000298958 -0.000139241 -0.000183780 20 1 0.000193145 0.002164806 0.000621208 21 8 0.000073413 0.002854638 0.003086006 22 8 0.003415475 0.001070559 0.000512223 ------------------------------------------------------------------- Cartesian Forces: Max 0.006354008 RMS 0.001780129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010001417 RMS 0.001849887 Search for a local minimum. Step number 39 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 38 39 DE= -1.99D-04 DEPred=-7.47D-04 R= 2.67D-01 Trust test= 2.67D-01 RLast= 4.67D-01 DXMaxT set to 1.26D+00 ITU= 0 1 1 1 1 -1 1 1 0 0 -1 0 0 1 1 1 1 1 1 0 ITU= 0 -1 1 -1 1 1 0 0 0 1 0 1 1 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00082 0.00373 0.00640 0.00823 0.00997 Eigenvalues --- 0.01150 0.01263 0.01334 0.02176 0.02809 Eigenvalues --- 0.03117 0.03387 0.03455 0.05510 0.05991 Eigenvalues --- 0.06441 0.07123 0.08542 0.09391 0.10240 Eigenvalues --- 0.10360 0.10998 0.11013 0.11809 0.12670 Eigenvalues --- 0.15253 0.15664 0.15887 0.15955 0.16046 Eigenvalues --- 0.16089 0.16195 0.17908 0.18448 0.19214 Eigenvalues --- 0.21735 0.23055 0.23958 0.25097 0.26474 Eigenvalues --- 0.30223 0.31379 0.31653 0.33905 0.36968 Eigenvalues --- 0.37077 0.37190 0.37219 0.37239 0.37263 Eigenvalues --- 0.37488 0.38264 0.39756 0.40677 0.41284 Eigenvalues --- 0.47657 0.58983 0.66167 0.80450 0.90657 RFO step: Lambda=-1.56985604D-03 EMin= 8.16883246D-04 Quartic linear search produced a step of -0.37059. Iteration 1 RMS(Cart)= 0.10368013 RMS(Int)= 0.00622127 Iteration 2 RMS(Cart)= 0.00767651 RMS(Int)= 0.00005820 Iteration 3 RMS(Cart)= 0.00006025 RMS(Int)= 0.00005282 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005282 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99112 0.00219 0.00357 -0.00290 0.00071 2.99183 R2 2.86706 -0.00124 -0.00158 -0.01227 -0.01385 2.85321 R3 2.87317 0.00082 -0.00037 0.00819 0.00783 2.88100 R4 2.10962 0.00016 -0.00123 -0.00088 -0.00212 2.10750 R5 2.85279 -0.00275 0.00004 -0.01377 -0.01373 2.83906 R6 2.87703 0.00186 -0.00020 0.00692 0.00671 2.88374 R7 2.10136 0.00211 -0.00120 0.01184 0.01064 2.11200 R8 2.61069 -0.00278 -0.00083 -0.00042 -0.00125 2.60944 R9 2.27105 0.00401 0.00029 0.00550 0.00579 2.27685 R10 2.75473 -0.00199 0.00017 -0.00466 -0.00449 2.75024 R11 2.59208 0.00452 0.00048 0.00536 0.00584 2.59792 R12 2.28205 0.00353 0.00047 0.00362 0.00410 2.28615 R13 2.73027 0.00058 -0.00148 0.00134 -0.00015 2.73012 R14 2.06689 -0.00003 -0.00005 -0.00019 -0.00024 2.06666 R15 2.07205 -0.00036 0.00024 -0.00158 -0.00134 2.07070 R16 2.06996 -0.00043 -0.00008 -0.00081 -0.00089 2.06907 R17 2.07863 -0.00081 0.00064 -0.00297 -0.00233 2.07630 R18 2.07723 -0.00086 -0.00123 0.00172 0.00049 2.07772 R19 2.06370 -0.00024 0.00014 -0.00123 -0.00109 2.06261 R20 2.01814 -0.00148 0.00179 -0.00995 -0.00816 2.00998 R21 2.53792 0.00113 -0.00037 0.00148 0.00108 2.53900 R22 2.01101 0.00028 -0.00028 0.00116 0.00088 2.01189 A1 2.05264 0.00257 -0.00733 0.01664 0.00926 2.06189 A2 1.49292 -0.00011 -0.00116 -0.00030 -0.00152 1.49139 A3 1.94345 -0.00135 0.00123 -0.00045 0.00078 1.94422 A4 2.12466 0.00006 0.00503 0.00231 0.00734 2.13200 A5 1.86156 -0.00119 0.00245 -0.01022 -0.00772 1.85384 A6 1.96991 0.00024 -0.00141 -0.00513 -0.00651 1.96341 A7 2.07283 0.00197 -0.00128 0.00070 -0.00061 2.07222 A8 1.49082 -0.00019 -0.00030 0.00242 0.00211 1.49293 A9 1.94391 -0.00042 0.00180 0.00282 0.00460 1.94851 A10 2.08518 -0.00014 0.00377 -0.01833 -0.01457 2.07061 A11 1.87830 -0.00143 -0.00064 0.00316 0.00252 1.88082 A12 1.97143 0.00060 -0.00335 0.00995 0.00659 1.97802 A13 1.93196 0.00294 -0.00209 0.00638 0.00401 1.93597 A14 2.22305 -0.00154 0.00072 -0.00258 -0.00215 2.22090 A15 2.12817 -0.00141 0.00136 -0.00400 -0.00292 2.12524 A16 2.03262 -0.00158 -0.00038 -0.00486 -0.00524 2.02738 A17 2.16373 0.00461 0.00779 -0.00725 0.00053 2.16427 A18 2.12683 -0.00239 -0.00285 0.00727 0.00441 2.13124 A19 1.99117 -0.00230 -0.00470 0.00027 -0.00444 1.98673 A20 2.13036 0.01000 0.00772 0.00304 0.01075 2.14111 A21 1.79633 -0.00061 -0.00052 -0.00214 -0.00266 1.79366 A22 1.90264 0.00002 0.00049 0.00116 0.00165 1.90429 A23 1.91918 -0.00052 -0.00031 -0.00311 -0.00342 1.91576 A24 1.95597 0.00027 0.00015 0.00111 0.00126 1.95723 A25 1.95625 0.00030 0.00027 0.00008 0.00034 1.95659 A26 1.92863 0.00044 -0.00010 0.00248 0.00238 1.93101 A27 1.77989 -0.00094 -0.00119 -0.00273 -0.00391 1.77598 A28 1.91777 0.00274 0.00239 0.00395 0.00634 1.92411 A29 1.92544 -0.00047 -0.00027 -0.00163 -0.00190 1.92354 A30 1.93740 -0.00051 -0.00073 -0.00120 -0.00193 1.93547 A31 1.93206 -0.00045 -0.00107 0.00013 -0.00095 1.93112 A32 1.96298 -0.00037 0.00071 0.00116 0.00187 1.96485 A33 2.25983 -0.00142 -0.00293 -0.02032 -0.02321 2.23662 A34 1.64993 0.00050 0.00123 0.00024 0.00148 1.65141 A35 2.37239 0.00089 0.00116 0.02056 0.02178 2.39416 A36 1.64937 -0.00021 0.00008 -0.00197 -0.00192 1.64745 A37 2.23842 0.00034 -0.00095 0.00158 0.00064 2.23906 A38 2.39539 -0.00012 0.00087 0.00039 0.00128 2.39666 D1 -0.03122 -0.00003 0.00415 -0.04128 -0.03712 -0.06834 D2 -2.14776 -0.00022 0.00024 -0.02152 -0.02126 -2.16902 D3 2.16531 -0.00076 0.00382 -0.03340 -0.02958 2.13573 D4 2.12740 0.00063 0.00747 -0.03454 -0.02708 2.10032 D5 0.01085 0.00044 0.00356 -0.01478 -0.01121 -0.00036 D6 -1.95926 -0.00010 0.00715 -0.02667 -0.01953 -1.97879 D7 -2.18652 0.00074 0.00560 -0.04021 -0.03462 -2.22114 D8 1.98012 0.00055 0.00168 -0.02046 -0.01875 1.96136 D9 0.01000 0.00000 0.00527 -0.03234 -0.02707 -0.01707 D10 1.58664 0.00347 0.04537 -0.05081 -0.00539 1.58125 D11 -1.61633 0.00190 0.05102 -0.04478 0.00631 -1.61002 D12 -0.20615 0.00164 0.04914 -0.06448 -0.01541 -0.22156 D13 2.87406 0.00008 0.05480 -0.05845 -0.00371 2.87035 D14 -2.50043 0.00253 0.04368 -0.04779 -0.00410 -2.50453 D15 0.57979 0.00097 0.04933 -0.04176 0.00759 0.58738 D16 3.08602 -0.00111 -0.01273 0.02744 0.01466 3.10068 D17 -0.01230 -0.00050 -0.00404 0.01673 0.01271 0.00041 D18 -1.10477 0.00193 -0.02105 0.04791 0.02683 -1.07794 D19 2.08009 0.00253 -0.01237 0.03721 0.02488 2.10496 D20 1.14328 0.00039 -0.01347 0.02847 0.01496 1.15824 D21 -1.95505 0.00099 -0.00478 0.01777 0.01301 -1.94204 D22 -1.29965 -0.00209 0.04583 -0.20003 -0.15422 -1.45387 D23 1.84655 -0.00013 0.04090 -0.15031 -0.10942 1.73712 D24 0.47817 -0.00108 0.04710 -0.20877 -0.16166 0.31651 D25 -2.65882 0.00088 0.04217 -0.15905 -0.11687 -2.77568 D26 2.75588 -0.00179 0.04495 -0.20754 -0.16258 2.59330 D27 -0.38111 0.00018 0.04002 -0.15782 -0.11779 -0.49890 D28 -0.01229 -0.00050 -0.00403 0.01671 0.01269 0.00041 D29 3.12569 0.00074 -0.00343 0.01528 0.01185 3.13754 D30 -2.11736 -0.00266 -0.00326 0.01884 0.01558 -2.10178 D31 1.02061 -0.00142 -0.00266 0.01741 0.01473 1.03535 D32 1.93020 -0.00099 -0.00246 0.02160 0.01917 1.94936 D33 -1.21501 0.00025 -0.00186 0.02017 0.01832 -1.19669 D34 3.14132 0.00040 -0.01538 -0.00351 -0.01889 3.12242 D35 -0.00459 -0.00144 -0.01076 -0.05007 -0.06083 -0.06542 D36 3.05263 -0.00016 0.01066 -0.02279 -0.01213 3.04050 D37 -1.15136 -0.00016 0.01078 -0.02211 -0.01133 -1.16268 D38 0.96546 0.00007 0.01078 -0.02025 -0.00948 0.95598 D39 -0.30529 0.00315 0.02772 0.05797 0.08567 -0.21962 D40 2.89340 0.00463 0.02245 0.05211 0.07458 2.96798 D41 -2.95363 0.00021 -0.00712 0.02844 0.02132 -2.93230 D42 -0.89764 0.00031 -0.00755 0.02734 0.01979 -0.87785 D43 1.27639 0.00143 -0.00515 0.03044 0.02529 1.30168 D44 0.01279 0.00052 0.00423 -0.01744 -0.01321 -0.00042 D45 -3.12462 -0.00091 0.00353 -0.01579 -0.01223 -3.13685 D46 -3.08079 0.00130 0.01414 -0.02750 -0.01343 -3.09421 D47 0.06499 -0.00014 0.01345 -0.02585 -0.01245 0.05255 Item Value Threshold Converged? Maximum Force 0.010001 0.000450 NO RMS Force 0.001850 0.000300 NO Maximum Displacement 0.488678 0.001800 NO RMS Displacement 0.106005 0.001200 NO Predicted change in Energy=-9.389251D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.782740 -1.354470 0.052544 2 6 0 0.708465 -0.652831 0.980005 3 6 0 0.676397 -1.003129 2.440607 4 8 0 -0.048399 -2.158801 2.654745 5 6 0 2.786452 -2.278804 0.698941 6 8 0 2.593797 -3.630279 0.861335 7 6 0 -0.132110 -2.617528 4.033386 8 1 0 -0.825795 -3.460311 3.966012 9 1 0 0.863641 -2.928065 4.369177 10 1 0 -0.520264 -1.814144 4.667993 11 6 0 1.309168 -4.263418 0.671391 12 1 0 1.486986 -5.261853 1.094141 13 1 0 0.534091 -3.729345 1.239621 14 1 0 1.076233 -4.331985 -0.392744 15 6 0 0.585079 -1.878285 -0.732003 16 1 0 0.586502 -2.470654 -1.615417 17 6 0 -0.327779 -1.283019 0.053847 18 1 0 -1.388837 -1.213664 0.106892 19 1 0 2.375049 -0.604953 -0.522916 20 1 0 0.756973 0.460677 0.897406 21 8 0 1.151886 -0.374556 3.351915 22 8 0 3.867319 -1.890037 1.078613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.583208 0.000000 3 C 2.655237 1.502363 0.000000 4 O 3.281992 2.376035 1.380855 0.000000 5 C 1.509854 2.653453 3.018788 3.446150 0.000000 6 O 2.547795 3.526152 3.615582 3.516072 1.374763 7 C 4.594461 3.726894 2.407678 1.455365 4.444240 8 H 5.153082 4.376316 3.259016 2.004419 5.011790 9 H 4.685538 4.085004 2.731268 2.088746 4.193969 10 H 5.178561 4.057053 2.655370 2.096333 5.186873 11 C 3.011514 3.673203 3.762978 3.194697 2.474231 12 H 4.054631 4.675703 4.539466 3.797607 3.277709 13 H 2.933992 3.092369 2.982427 2.192824 2.733045 14 H 3.092414 3.944092 4.389650 3.908288 2.886551 15 C 1.524561 2.109012 3.292369 3.456884 2.655947 16 H 2.336439 3.171052 4.314284 4.328353 3.198881 17 C 2.111729 1.526011 2.604483 2.758573 3.332592 18 H 3.175166 2.339986 3.123418 3.030118 4.349492 19 H 1.115240 2.244675 3.438958 4.287782 2.112809 20 H 2.249611 1.117621 2.128542 3.255539 3.415103 21 O 3.499151 2.428995 1.204855 2.260588 3.651881 22 O 2.384349 3.393930 3.581008 4.229571 1.209779 6 7 8 9 10 6 O 0.000000 7 C 4.303271 0.000000 8 H 4.621852 1.093627 0.000000 9 H 3.973852 1.095769 1.816596 0.000000 10 H 5.242744 1.094904 1.815487 1.801473 0.000000 11 C 1.444720 4.011140 4.007190 3.956676 5.031758 12 H 1.985261 4.272363 4.103919 4.069519 5.356133 13 H 2.096498 3.079786 3.058574 3.247272 4.066127 14 H 2.090001 4.897967 4.834902 4.969113 5.873618 15 C 3.105343 4.875426 5.154098 5.215523 5.512337 16 H 3.392383 5.696223 5.841777 6.008444 6.413827 17 C 3.833702 4.201897 4.504849 4.769459 4.648601 18 H 4.719171 4.355175 4.500806 5.116630 4.681735 19 H 3.334156 5.576396 6.208780 5.622614 6.065519 20 H 4.484545 4.483323 5.224524 4.852644 4.585136 21 O 4.345322 2.672821 3.716211 2.763751 2.569156 22 O 2.167374 5.025472 5.729586 4.574647 5.669241 11 12 13 14 15 11 C 0.000000 12 H 1.098731 0.000000 13 H 1.099484 1.810457 0.000000 14 H 1.091487 1.801166 1.822556 0.000000 15 C 2.860538 3.949275 2.704871 2.525267 0.000000 16 H 2.994284 3.992914 3.120624 2.280201 1.063637 17 C 3.455970 4.495186 2.851910 3.386279 1.343582 18 H 4.110826 5.062890 3.362942 4.006261 2.245398 19 H 3.993349 5.009016 4.032058 3.949005 2.206600 20 H 4.761625 5.772259 4.209878 4.973532 2.855742 21 O 4.725801 5.394025 4.012239 5.448801 4.388719 22 O 3.513247 4.127392 3.810432 3.989758 3.748542 16 17 18 19 20 16 H 0.000000 17 C 2.243397 0.000000 18 H 2.906602 1.064644 0.000000 19 H 2.805940 2.845647 3.864456 0.000000 20 H 3.864718 2.220080 2.834224 2.402302 0.000000 21 O 5.421040 3.727193 4.205894 4.069831 2.622629 22 O 4.284703 4.360902 5.387847 2.538347 3.902941 21 22 21 O 0.000000 22 O 3.852034 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 1.213471 -0.976991 -0.406428 2 6 0 -0.291009 -1.460146 -0.308200 3 6 0 -1.387517 -0.454455 -0.516410 4 8 0 -1.645673 0.241758 0.647808 5 6 0 1.476524 0.458160 -0.794761 6 8 0 1.596983 1.488907 0.106917 7 6 0 -2.675792 1.266695 0.567519 8 1 0 -2.773517 1.593116 1.606711 9 1 0 -2.328818 2.073414 -0.087862 10 1 0 -3.603606 0.829883 0.183889 11 6 0 1.225193 1.356910 1.496724 12 1 0 1.243381 2.402561 1.833608 13 1 0 0.213347 0.935182 1.581449 14 1 0 1.971246 0.767034 2.032256 15 6 0 1.336484 -1.463619 1.033137 16 1 0 2.200773 -1.469668 1.653050 17 6 0 0.060118 -1.874621 1.117854 18 1 0 -0.570494 -2.324223 1.848370 19 1 0 1.796595 -1.604730 -1.120341 20 1 0 -0.490512 -2.327089 -0.984725 21 8 0 -2.027502 -0.270703 -1.520567 22 8 0 1.650787 0.791653 -1.944535 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1855563 0.8100192 0.7676955 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 437.4232124557 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_Cyclobutene_min_PM6_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999419 -0.024407 0.020956 0.011246 Ang= -3.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.194565924754 A.U. after 13 cycles NFock= 12 Conv=0.96D-08 -V/T= 0.9951 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 -0.002677153 -0.001326707 0.001189703 2 6 0.000244075 0.001344004 -0.001790035 3 6 -0.001081179 -0.000558379 0.000692960 4 8 0.001399181 -0.000011535 -0.001203054 5 6 0.001070377 0.000214073 0.000765330 6 8 -0.000865930 -0.000045429 0.000202754 7 6 0.000324924 0.000357723 -0.000015794 8 1 -0.000218241 -0.000136590 -0.000170503 9 1 -0.000171463 0.000032268 -0.000138874 10 1 -0.000080965 0.000024377 0.000270236 11 6 -0.000041284 0.000907506 0.001421141 12 1 -0.000046560 -0.000110118 0.000141913 13 1 0.000064506 -0.000571041 -0.000331898 14 1 0.000401645 -0.000035671 -0.000228308 15 6 0.000634905 0.001449716 0.000513042 16 1 -0.000575057 -0.000052246 -0.000522147 17 6 0.000664850 -0.001268171 -0.000070051 18 1 0.000075207 0.000124846 -0.000246900 19 1 0.000237543 0.001246739 -0.000750668 20 1 0.000158330 -0.000820567 0.000391405 21 8 0.000563276 -0.000181307 0.000483391 22 8 -0.000080985 -0.000583492 -0.000603642 ------------------------------------------------------------------- Cartesian Forces: Max 0.002677153 RMS 0.000750508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002059176 RMS 0.000621411 Search for a local minimum. Step number 40 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 39 40 DE= -7.06D-04 DEPred=-9.39D-04 R= 7.52D-01 TightC=F SS= 1.41D+00 RLast= 3.85D-01 DXNew= 2.1213D+00 1.1548D+00 Trust test= 7.52D-01 RLast= 3.85D-01 DXMaxT set to 1.26D+00 ITU= 1 0 1 1 1 1 -1 1 1 0 0 -1 0 0 1 1 1 1 1 1 ITU= 0 0 -1 1 -1 1 1 0 0 0 1 0 1 1 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00071 0.00383 0.00731 0.00797 0.01002 Eigenvalues --- 0.01099 0.01269 0.01330 0.02210 0.02920 Eigenvalues --- 0.03108 0.03397 0.03449 0.05565 0.05945 Eigenvalues --- 0.06437 0.07061 0.08737 0.09383 0.10198 Eigenvalues --- 0.10376 0.11018 0.11050 0.12227 0.13208 Eigenvalues --- 0.15286 0.15751 0.15900 0.15957 0.16047 Eigenvalues --- 0.16075 0.16153 0.17915 0.18456 0.19522 Eigenvalues --- 0.21562 0.22873 0.24636 0.25139 0.28407 Eigenvalues --- 0.30248 0.31336 0.31688 0.33866 0.36952 Eigenvalues --- 0.37140 0.37184 0.37220 0.37225 0.37263 Eigenvalues --- 0.37463 0.38475 0.39786 0.40715 0.41279 Eigenvalues --- 0.46742 0.58717 0.66335 0.79805 0.90507 RFO step: Lambda=-2.90814967D-04 EMin= 7.06004191D-04 Quartic linear search produced a step of -0.16037. Iteration 1 RMS(Cart)= 0.03352351 RMS(Int)= 0.00068188 Iteration 2 RMS(Cart)= 0.00098497 RMS(Int)= 0.00000567 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000565 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99183 -0.00182 -0.00011 -0.00301 -0.00312 2.98871 R2 2.85321 0.00106 0.00222 0.00158 0.00380 2.85701 R3 2.88100 -0.00037 -0.00126 -0.00378 -0.00503 2.87597 R4 2.10750 0.00135 0.00034 0.01003 0.01037 2.11787 R5 2.83906 0.00002 0.00220 0.00499 0.00720 2.84625 R6 2.88374 -0.00014 -0.00108 -0.00057 -0.00165 2.88209 R7 2.11200 -0.00084 -0.00171 -0.00041 -0.00212 2.10988 R8 2.60944 -0.00108 0.00020 -0.00435 -0.00415 2.60529 R9 2.27685 0.00049 -0.00093 0.00006 -0.00087 2.27598 R10 2.75024 -0.00013 0.00072 -0.00062 0.00010 2.75034 R11 2.59792 0.00007 -0.00094 0.00201 0.00108 2.59900 R12 2.28615 -0.00045 -0.00066 0.00133 0.00067 2.28682 R13 2.73012 -0.00055 0.00002 -0.00064 -0.00061 2.72951 R14 2.06666 0.00025 0.00004 0.00036 0.00040 2.06705 R15 2.07070 -0.00021 0.00022 -0.00065 -0.00043 2.07027 R16 2.06907 0.00020 0.00014 0.00032 0.00046 2.06953 R17 2.07630 0.00015 0.00037 -0.00025 0.00012 2.07642 R18 2.07772 -0.00049 -0.00008 -0.00129 -0.00137 2.07636 R19 2.06261 0.00014 0.00017 0.00005 0.00023 2.06284 R20 2.00998 0.00046 0.00131 0.00177 0.00308 2.01307 R21 2.53900 -0.00099 -0.00017 0.00053 0.00035 2.53935 R22 2.01189 -0.00008 -0.00014 -0.00006 -0.00020 2.01168 A1 2.06189 -0.00117 -0.00148 0.00506 0.00356 2.06545 A2 1.49139 0.00018 0.00024 0.00178 0.00201 1.49341 A3 1.94422 0.00020 -0.00012 -0.00669 -0.00681 1.93741 A4 2.13200 0.00081 -0.00118 0.00584 0.00466 2.13665 A5 1.85384 0.00041 0.00124 -0.00026 0.00099 1.85484 A6 1.96341 -0.00058 0.00104 -0.00668 -0.00564 1.95776 A7 2.07222 -0.00124 0.00010 -0.00116 -0.00106 2.07116 A8 1.49293 0.00010 -0.00034 -0.00067 -0.00099 1.49194 A9 1.94851 0.00051 -0.00074 0.00114 0.00040 1.94892 A10 2.07061 -0.00001 0.00234 0.00234 0.00467 2.07528 A11 1.88082 0.00056 -0.00040 -0.00244 -0.00285 1.87798 A12 1.97802 -0.00003 -0.00106 0.00146 0.00040 1.97842 A13 1.93597 -0.00206 -0.00064 -0.00133 -0.00196 1.93401 A14 2.22090 0.00132 0.00034 0.00283 0.00318 2.22409 A15 2.12524 0.00077 0.00047 -0.00111 -0.00063 2.12461 A16 2.02738 0.00023 0.00084 -0.00056 0.00028 2.02767 A17 2.16427 0.00071 -0.00009 0.00718 0.00710 2.17136 A18 2.13124 0.00003 -0.00071 -0.00103 -0.00173 2.12951 A19 1.98673 -0.00071 0.00071 -0.00596 -0.00524 1.98148 A20 2.14111 0.00104 -0.00172 0.01141 0.00969 2.15080 A21 1.79366 -0.00033 0.00043 -0.00181 -0.00138 1.79229 A22 1.90429 -0.00011 -0.00026 -0.00087 -0.00113 1.90316 A23 1.91576 0.00039 0.00055 0.00188 0.00243 1.91818 A24 1.95723 0.00007 -0.00020 0.00081 0.00060 1.95783 A25 1.95659 -0.00003 -0.00005 -0.00033 -0.00038 1.95621 A26 1.93101 0.00000 -0.00038 0.00022 -0.00016 1.93085 A27 1.77598 -0.00002 0.00063 -0.00167 -0.00105 1.77493 A28 1.92411 0.00087 -0.00102 0.00976 0.00874 1.93285 A29 1.92354 -0.00073 0.00031 -0.00482 -0.00452 1.91902 A30 1.93547 -0.00023 0.00031 -0.00119 -0.00089 1.93458 A31 1.93112 0.00000 0.00015 -0.00187 -0.00173 1.92939 A32 1.96485 0.00010 -0.00030 -0.00028 -0.00057 1.96428 A33 2.23662 0.00062 0.00372 0.00351 0.00723 2.24385 A34 1.65141 -0.00009 -0.00024 -0.00074 -0.00097 1.65045 A35 2.39416 -0.00050 -0.00349 -0.00282 -0.00632 2.38785 A36 1.64745 -0.00018 0.00031 -0.00037 -0.00007 1.64737 A37 2.23906 0.00022 -0.00010 0.00007 -0.00005 2.23902 A38 2.39666 -0.00003 -0.00021 0.00034 0.00012 2.39679 D1 -0.06834 -0.00073 0.00595 -0.00456 0.00139 -0.06695 D2 -2.16902 -0.00049 0.00341 -0.00662 -0.00322 -2.17224 D3 2.13573 -0.00054 0.00474 -0.00803 -0.00329 2.13244 D4 2.10032 0.00001 0.00434 0.00466 0.00900 2.10932 D5 -0.00036 0.00025 0.00180 0.00260 0.00440 0.00404 D6 -1.97879 0.00020 0.00313 0.00119 0.00432 -1.97446 D7 -2.22114 -0.00053 0.00555 -0.00235 0.00321 -2.21793 D8 1.96136 -0.00029 0.00301 -0.00441 -0.00140 1.95997 D9 -0.01707 -0.00034 0.00434 -0.00581 -0.00147 -0.01853 D10 1.58125 -0.00104 0.00086 -0.05153 -0.05066 1.53059 D11 -1.61002 -0.00052 -0.00101 -0.04652 -0.04752 -1.65755 D12 -0.22156 -0.00095 0.00247 -0.06195 -0.05949 -0.28105 D13 2.87035 -0.00043 0.00060 -0.05694 -0.05635 2.81400 D14 -2.50453 -0.00128 0.00066 -0.05706 -0.05640 -2.56093 D15 0.58738 -0.00076 -0.00122 -0.05204 -0.05326 0.53412 D16 3.10068 0.00016 -0.00235 -0.00402 -0.00638 3.09431 D17 0.00041 -0.00028 -0.00204 -0.00295 -0.00499 -0.00458 D18 -1.07794 -0.00091 -0.00430 0.00497 0.00067 -1.07728 D19 2.10496 -0.00135 -0.00399 0.00604 0.00206 2.10702 D20 1.15824 -0.00008 -0.00240 0.00301 0.00060 1.15884 D21 -1.94204 -0.00053 -0.00209 0.00408 0.00199 -1.94005 D22 -1.45387 0.00092 0.02473 -0.02543 -0.00069 -1.45455 D23 1.73712 0.00015 0.01755 -0.03445 -0.01690 1.72022 D24 0.31651 0.00022 0.02593 -0.02551 0.00042 0.31693 D25 -2.77568 -0.00056 0.01874 -0.03454 -0.01580 -2.79148 D26 2.59330 0.00072 0.02607 -0.02376 0.00232 2.59562 D27 -0.49890 -0.00006 0.01889 -0.03278 -0.01390 -0.51279 D28 0.00041 -0.00028 -0.00204 -0.00294 -0.00498 -0.00457 D29 3.13754 -0.00041 -0.00190 0.00561 0.00370 3.14124 D30 -2.10178 0.00111 -0.00250 -0.00174 -0.00424 -2.10602 D31 1.03535 0.00098 -0.00236 0.00681 0.00445 1.03980 D32 1.94936 0.00031 -0.00307 -0.00186 -0.00493 1.94443 D33 -1.19669 0.00018 -0.00294 0.00669 0.00375 -1.19294 D34 3.12242 -0.00026 0.00303 -0.00523 -0.00218 3.12025 D35 -0.06542 0.00049 0.00976 0.00335 0.01309 -0.05233 D36 3.04050 -0.00002 0.00195 -0.01271 -0.01077 3.02973 D37 -1.16268 -0.00015 0.00182 -0.01312 -0.01130 -1.17398 D38 0.95598 0.00002 0.00152 -0.01223 -0.01071 0.94527 D39 -0.21962 -0.00007 -0.01374 0.06064 0.04690 -0.17272 D40 2.96798 -0.00057 -0.01196 0.05591 0.04395 3.01192 D41 -2.93230 0.00002 -0.00342 0.02555 0.02213 -2.91017 D42 -0.87785 0.00011 -0.00317 0.02749 0.02432 -0.85353 D43 1.30168 0.00034 -0.00406 0.03062 0.02656 1.32823 D44 -0.00042 0.00029 0.00212 0.00306 0.00517 0.00475 D45 -3.13685 0.00044 0.00196 -0.00684 -0.00488 3.14146 D46 -3.09421 -0.00027 0.00215 0.00402 0.00617 -3.08805 D47 0.05255 -0.00013 0.00200 -0.00588 -0.00389 0.04866 Item Value Threshold Converged? Maximum Force 0.002059 0.000450 NO RMS Force 0.000621 0.000300 NO Maximum Displacement 0.192031 0.001800 NO RMS Displacement 0.033798 0.001200 NO Predicted change in Energy=-1.820562D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.779787 -1.344678 0.047366 2 6 0 0.705181 -0.650783 0.977445 3 6 0 0.674953 -1.010616 2.439690 4 8 0 -0.047133 -2.167015 2.644712 5 6 0 2.787805 -2.273842 0.684774 6 8 0 2.583348 -3.617982 0.892195 7 6 0 -0.128268 -2.638074 4.019396 8 1 0 -0.830271 -3.473710 3.946028 9 1 0 0.866374 -2.961046 4.345867 10 1 0 -0.505848 -1.838700 4.665762 11 6 0 1.302240 -4.260658 0.713297 12 1 0 1.471623 -5.233226 1.195759 13 1 0 0.510423 -3.700669 1.229741 14 1 0 1.096494 -4.391493 -0.350732 15 6 0 0.587598 -1.856254 -0.748341 16 1 0 0.585133 -2.435080 -1.642629 17 6 0 -0.327854 -1.272845 0.043681 18 1 0 -1.388859 -1.201292 0.092518 19 1 0 2.371710 -0.581536 -0.521205 20 1 0 0.754231 0.462258 0.904619 21 8 0 1.162122 -0.397412 3.354686 22 8 0 3.886805 -1.894801 1.020861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.581555 0.000000 3 C 2.656214 1.506172 0.000000 4 O 3.280257 2.375861 1.378659 0.000000 5 C 1.511865 2.656558 3.023180 3.448137 0.000000 6 O 2.554870 3.512698 3.582607 3.477938 1.375332 7 C 4.592447 3.727925 2.406087 1.455416 4.444756 8 H 5.152159 4.374815 3.256007 2.003542 5.016566 9 H 4.682315 4.087732 2.733921 2.087799 4.191389 10 H 5.176656 4.059731 2.652434 2.098297 5.185148 11 C 3.028936 3.668439 3.733189 3.151907 2.480958 12 H 4.066274 4.651223 4.473532 3.715876 3.278932 13 H 2.925746 3.066494 2.954223 2.159886 2.742133 14 H 3.147770 3.988745 4.403917 3.902419 2.901250 15 C 1.521899 2.108393 3.299436 3.465872 2.658780 16 H 2.339286 3.172210 4.324638 4.341994 3.208514 17 C 2.108868 1.525135 2.610603 2.764726 3.334715 18 H 3.172211 2.339051 3.131277 3.040813 4.352661 19 H 1.120728 2.242336 3.439477 4.288074 2.119297 20 H 2.247591 1.116500 2.128870 3.253181 3.416138 21 O 3.495310 2.433981 1.204396 2.257843 3.645856 22 O 2.385341 3.416460 3.620892 4.264606 1.210136 6 7 8 9 10 6 O 0.000000 7 C 4.253524 0.000000 8 H 4.582522 1.093837 0.000000 9 H 3.912469 1.095539 1.816949 0.000000 10 H 5.191222 1.095150 1.815633 1.801384 0.000000 11 C 1.444395 3.950876 3.951891 3.882594 4.975645 12 H 1.984212 4.155405 3.994820 3.930942 5.241575 13 H 2.101855 3.052738 3.037628 3.222419 4.038065 14 H 2.086605 4.865443 4.797592 4.914995 5.852304 15 C 3.126990 4.884160 5.163682 5.220080 5.523444 16 H 3.437653 5.710400 5.857918 6.018124 6.429751 17 C 3.833372 4.208325 4.508275 4.773364 4.659990 18 H 4.717871 4.367357 4.508374 5.125796 4.701123 19 H 3.355964 5.576406 6.210759 5.622855 6.063451 20 H 4.471486 4.482489 5.220408 4.855283 4.585674 21 O 4.296024 2.669741 3.712537 2.764439 2.564831 22 O 2.164465 5.066013 5.770647 4.616876 5.708227 11 12 13 14 15 11 C 0.000000 12 H 1.098795 0.000000 13 H 1.098761 1.809362 0.000000 14 H 1.091607 1.800242 1.821706 0.000000 15 C 2.903146 3.995619 2.705666 2.616201 0.000000 16 H 3.065512 4.083128 3.139714 2.399592 1.065268 17 C 3.468806 4.500002 2.829094 3.451129 1.343769 18 H 4.121541 5.065174 3.338777 4.068272 2.245529 19 H 4.025382 5.039479 4.032269 4.021319 2.204439 20 H 4.758451 5.747866 4.182716 5.025132 2.852287 21 O 4.682013 5.304890 3.981408 5.448588 4.392394 22 O 3.517365 4.124170 3.834677 3.987553 3.743839 16 17 18 19 20 16 H 0.000000 17 C 2.242314 0.000000 18 H 2.903379 1.064536 0.000000 19 H 2.808037 2.843352 3.860393 0.000000 20 H 3.861558 2.218717 2.831915 2.395563 0.000000 21 O 5.427537 3.734859 4.218468 4.064424 2.628353 22 O 4.276344 4.370933 5.401426 2.529455 3.922022 21 22 21 O 0.000000 22 O 3.887520 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 1.231970 -0.971175 -0.379517 2 6 0 -0.266714 -1.470091 -0.299870 3 6 0 -1.372969 -0.474643 -0.531893 4 8 0 -1.653661 0.223750 0.623166 5 6 0 1.490151 0.465746 -0.772375 6 8 0 1.534040 1.517578 0.112646 7 6 0 -2.690547 1.240147 0.522972 8 1 0 -2.813244 1.561427 1.561338 9 1 0 -2.334754 2.051412 -0.121595 10 1 0 -3.607195 0.798924 0.117470 11 6 0 1.135016 1.405062 1.496263 12 1 0 1.072056 2.460183 1.796441 13 1 0 0.154876 0.915594 1.580065 14 1 0 1.910172 0.890040 2.066781 15 6 0 1.345973 -1.457082 1.058215 16 1 0 2.202477 -1.461945 1.691598 17 6 0 0.071348 -1.876345 1.130763 18 1 0 -0.562164 -2.333775 1.853713 19 1 0 1.828426 -1.602455 -1.087865 20 1 0 -0.448031 -2.339968 -0.975894 21 8 0 -1.990721 -0.290688 -1.549298 22 8 0 1.726844 0.785716 -1.915189 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1812439 0.8140550 0.7673181 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 437.4310179604 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_Cyclobutene_min_PM6_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999921 0.003993 0.009624 -0.006983 Ang= 1.44 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) = -0.194733419444 A.U. after 11 cycles NFock= 10 Conv=0.10D-07 -V/T= 0.9951 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 0.000818006 -0.000046309 0.000688688 2 6 0.000124317 0.000931134 0.001418861 3 6 0.000219800 -0.000716516 -0.002236742 4 8 -0.000055437 -0.000566688 -0.000811688 5 6 0.000534731 -0.000021196 -0.000253170 6 8 -0.000966136 0.000757159 0.000066485 7 6 0.000054994 0.000056024 0.000089776 8 1 -0.000165611 -0.000116872 -0.000048028 9 1 -0.000063964 -0.000002169 -0.000079322 10 1 -0.000018146 -0.000000171 0.000053700 11 6 -0.000036380 0.001276369 0.000537464 12 1 -0.000071145 -0.000130660 0.000193697 13 1 0.000298354 -0.000275882 -0.000177444 14 1 0.000268857 0.000552777 -0.000337526 15 6 -0.000585520 -0.000638882 -0.000038462 16 1 -0.000059347 0.000091882 0.000391849 17 6 0.000092881 -0.000816851 -0.000286925 18 1 -0.000001464 -0.000042878 -0.000169287 19 1 -0.000396964 -0.000667603 0.000521441 20 1 0.000077879 -0.000314890 0.000312770 21 8 0.000593009 0.000961127 0.000650597 22 8 -0.000662714 -0.000268905 -0.000486734 ------------------------------------------------------------------- Cartesian Forces: Max 0.002236742 RMS 0.000556248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003333378 RMS 0.000730422 Search for a local minimum. Step number 41 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 39 40 41 DE= -1.67D-04 DEPred=-1.82D-04 R= 9.20D-01 TightC=F SS= 1.41D+00 RLast= 1.61D-01 DXNew= 2.1213D+00 4.8359D-01 Trust test= 9.20D-01 RLast= 1.61D-01 DXMaxT set to 1.26D+00 ITU= 1 1 0 1 1 1 1 -1 1 1 0 0 -1 0 0 1 1 1 1 1 ITU= 1 0 0 -1 1 -1 1 1 0 0 0 1 0 1 1 0 1 0 0 1 ITU= 0 Eigenvalues --- 0.00074 0.00375 0.00572 0.00827 0.00983 Eigenvalues --- 0.01052 0.01292 0.01343 0.02153 0.03048 Eigenvalues --- 0.03241 0.03409 0.03449 0.05533 0.05965 Eigenvalues --- 0.06686 0.07079 0.08739 0.09389 0.10198 Eigenvalues --- 0.10366 0.11024 0.11054 0.12380 0.13144 Eigenvalues --- 0.15261 0.15317 0.15891 0.15960 0.16054 Eigenvalues --- 0.16066 0.16147 0.18004 0.18542 0.19358 Eigenvalues --- 0.21328 0.22903 0.24653 0.25331 0.27984 Eigenvalues --- 0.29793 0.31032 0.31754 0.33825 0.37033 Eigenvalues --- 0.37127 0.37164 0.37207 0.37232 0.37274 Eigenvalues --- 0.37479 0.39691 0.40115 0.40635 0.41440 Eigenvalues --- 0.45745 0.60910 0.74196 0.88105 0.94546 En-DIIS/RFO-DIIS IScMMF= 0 using points: 41 40 RFO step: Lambda=-7.44224122D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.96204 0.03796 Iteration 1 RMS(Cart)= 0.04201670 RMS(Int)= 0.00086848 Iteration 2 RMS(Cart)= 0.00109833 RMS(Int)= 0.00001321 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00001320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98871 -0.00099 0.00012 -0.00016 -0.00003 2.98868 R2 2.85701 -0.00178 -0.00014 -0.00088 -0.00103 2.85598 R3 2.87597 0.00047 0.00019 0.00279 0.00296 2.87893 R4 2.11787 -0.00093 -0.00039 -0.00420 -0.00460 2.11327 R5 2.84625 -0.00223 -0.00027 -0.00327 -0.00354 2.84271 R6 2.88209 0.00052 0.00006 0.00123 0.00131 2.88340 R7 2.10988 -0.00033 0.00008 -0.00208 -0.00200 2.10788 R8 2.60529 0.00054 0.00016 -0.00072 -0.00056 2.60472 R9 2.27598 0.00122 0.00003 0.00135 0.00138 2.27736 R10 2.75034 0.00005 0.00000 -0.00028 -0.00028 2.75005 R11 2.59900 -0.00201 -0.00004 0.00025 0.00021 2.59921 R12 2.28682 -0.00082 -0.00003 -0.00083 -0.00085 2.28597 R13 2.72951 -0.00107 0.00002 -0.00115 -0.00112 2.72839 R14 2.06705 0.00020 -0.00002 0.00088 0.00087 2.06792 R15 2.07027 -0.00008 0.00002 -0.00073 -0.00072 2.06955 R16 2.06953 0.00004 -0.00002 0.00025 0.00023 2.06976 R17 2.07642 0.00019 0.00000 -0.00016 -0.00016 2.07626 R18 2.07636 -0.00044 0.00005 -0.00128 -0.00123 2.07512 R19 2.06284 0.00021 -0.00001 0.00047 0.00046 2.06330 R20 2.01307 -0.00038 -0.00012 -0.00213 -0.00225 2.01082 R21 2.53935 -0.00052 -0.00001 -0.00079 -0.00083 2.53853 R22 2.01168 -0.00001 0.00001 0.00012 0.00013 2.01181 A1 2.06545 -0.00047 -0.00014 0.00216 0.00202 2.06747 A2 1.49341 0.00007 -0.00008 -0.00024 -0.00031 1.49310 A3 1.93741 0.00035 0.00026 0.00018 0.00043 1.93784 A4 2.13665 -0.00032 -0.00018 0.00261 0.00243 2.13908 A5 1.85484 0.00021 -0.00004 -0.00133 -0.00136 1.85347 A6 1.95776 0.00017 0.00021 -0.00325 -0.00304 1.95472 A7 2.07116 -0.00071 0.00004 -0.00658 -0.00659 2.06457 A8 1.49194 0.00012 0.00004 0.00015 0.00015 1.49209 A9 1.94892 0.00026 -0.00002 0.00563 0.00560 1.95452 A10 2.07528 -0.00043 -0.00018 -0.01067 -0.01088 2.06440 A11 1.87798 0.00045 0.00011 0.00272 0.00288 1.88085 A12 1.97842 0.00024 -0.00002 0.00906 0.00904 1.98746 A13 1.93401 -0.00152 0.00007 -0.00229 -0.00223 1.93178 A14 2.22409 0.00025 -0.00012 0.00067 0.00054 2.22462 A15 2.12461 0.00127 0.00002 0.00137 0.00138 2.12600 A16 2.02767 0.00055 -0.00001 0.00141 0.00140 2.02907 A17 2.17136 -0.00308 -0.00027 -0.00386 -0.00413 2.16723 A18 2.12951 0.00148 0.00007 0.00384 0.00390 2.13341 A19 1.98148 0.00162 0.00020 0.00015 0.00034 1.98183 A20 2.15080 -0.00333 -0.00037 0.00220 0.00184 2.15264 A21 1.79229 -0.00008 0.00005 -0.00110 -0.00105 1.79124 A22 1.90316 -0.00007 0.00004 -0.00029 -0.00025 1.90291 A23 1.91818 0.00009 -0.00009 0.00098 0.00089 1.91907 A24 1.95783 0.00003 -0.00002 0.00033 0.00031 1.95814 A25 1.95621 -0.00002 0.00001 -0.00070 -0.00069 1.95552 A26 1.93085 0.00003 0.00001 0.00069 0.00070 1.93155 A27 1.77493 0.00030 0.00004 0.00076 0.00080 1.77573 A28 1.93285 0.00012 -0.00033 0.00749 0.00716 1.94000 A29 1.91902 -0.00091 0.00017 -0.00598 -0.00580 1.91322 A30 1.93458 -0.00005 0.00003 -0.00187 -0.00185 1.93274 A31 1.92939 0.00045 0.00007 0.00102 0.00109 1.93048 A32 1.96428 0.00010 0.00002 -0.00123 -0.00121 1.96307 A33 2.24385 0.00008 -0.00027 -0.00585 -0.00612 2.23774 A34 1.65045 -0.00005 0.00004 -0.00031 -0.00029 1.65015 A35 2.38785 -0.00001 0.00024 0.00628 0.00653 2.39437 A36 1.64737 -0.00014 0.00000 0.00045 0.00046 1.64784 A37 2.23902 0.00023 0.00000 0.00029 0.00029 2.23930 A38 2.39679 -0.00009 0.00000 -0.00073 -0.00074 2.39604 D1 -0.06695 -0.00017 -0.00005 -0.02268 -0.02273 -0.08968 D2 -2.17224 0.00042 0.00012 -0.00884 -0.00872 -2.18096 D3 2.13244 0.00010 0.00012 -0.01916 -0.01905 2.11340 D4 2.10932 -0.00064 -0.00034 -0.01917 -0.01950 2.08982 D5 0.00404 -0.00005 -0.00017 -0.00533 -0.00549 -0.00145 D6 -1.97446 -0.00037 -0.00016 -0.01565 -0.01582 -1.99029 D7 -2.21793 -0.00040 -0.00012 -0.02274 -0.02286 -2.24079 D8 1.95997 0.00019 0.00005 -0.00890 -0.00884 1.95113 D9 -0.01853 -0.00013 0.00006 -0.01922 -0.01917 -0.03771 D10 1.53059 -0.00087 0.00192 -0.04103 -0.03910 1.49149 D11 -1.65755 -0.00055 0.00180 -0.03755 -0.03574 -1.69328 D12 -0.28105 -0.00037 0.00226 -0.04425 -0.04200 -0.32305 D13 2.81400 -0.00005 0.00214 -0.04077 -0.03864 2.77536 D14 -2.56093 -0.00056 0.00214 -0.04034 -0.03820 -2.59913 D15 0.53412 -0.00024 0.00202 -0.03686 -0.03483 0.49928 D16 3.09431 0.00029 0.00024 0.00875 0.00898 3.10329 D17 -0.00458 0.00005 0.00019 0.00604 0.00623 0.00165 D18 -1.07728 -0.00032 -0.00003 0.01197 0.01194 -1.06534 D19 2.10702 -0.00057 -0.00008 0.00927 0.00919 2.11621 D20 1.15884 -0.00013 -0.00002 0.00889 0.00885 1.16769 D21 -1.94005 -0.00037 -0.00008 0.00618 0.00611 -1.93394 D22 -1.45455 0.00036 0.00003 -0.04537 -0.04538 -1.49993 D23 1.72022 0.00034 0.00064 -0.03673 -0.03613 1.68410 D24 0.31693 -0.00025 -0.00002 -0.05675 -0.05674 0.26019 D25 -2.79148 -0.00027 0.00060 -0.04812 -0.04748 -2.83897 D26 2.59562 0.00016 -0.00009 -0.05041 -0.05050 2.54512 D27 -0.51279 0.00014 0.00053 -0.04178 -0.04125 -0.55404 D28 -0.00457 0.00005 0.00019 0.00603 0.00622 0.00165 D29 3.14124 -0.00025 -0.00014 0.00338 0.00324 -3.13871 D30 -2.10602 0.00091 0.00016 0.01609 0.01623 -2.08979 D31 1.03980 0.00061 -0.00017 0.01344 0.01325 1.05304 D32 1.94443 0.00041 0.00019 0.01303 0.01324 1.95767 D33 -1.19294 0.00010 -0.00014 0.01038 0.01026 -1.18268 D34 3.12025 0.00006 0.00008 -0.00386 -0.00378 3.11647 D35 -0.05233 0.00006 -0.00050 -0.01193 -0.01243 -0.06476 D36 3.02973 -0.00005 0.00041 -0.01097 -0.01056 3.01917 D37 -1.17398 -0.00008 0.00043 -0.01129 -0.01086 -1.18484 D38 0.94527 -0.00003 0.00041 -0.01001 -0.00960 0.93567 D39 -0.17272 0.00002 -0.00178 0.04800 0.04621 -0.12650 D40 3.01192 -0.00028 -0.00167 0.04468 0.04301 3.05493 D41 -2.91017 -0.00014 -0.00084 0.00167 0.00083 -2.90935 D42 -0.85353 0.00002 -0.00092 0.00317 0.00225 -0.85127 D43 1.32823 -0.00043 -0.00101 0.00261 0.00159 1.32983 D44 0.00475 -0.00005 -0.00020 -0.00627 -0.00646 -0.00171 D45 3.14146 0.00030 0.00019 -0.00320 -0.00301 3.13845 D46 -3.08805 -0.00034 -0.00023 -0.00881 -0.00906 -3.09710 D47 0.04866 0.00001 0.00015 -0.00574 -0.00560 0.04306 Item Value Threshold Converged? Maximum Force 0.003333 0.000450 NO RMS Force 0.000730 0.000300 NO Maximum Displacement 0.148326 0.001800 NO RMS Displacement 0.041988 0.001200 NO Predicted change in Energy=-9.086595D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.778509 -1.338243 0.037224 2 6 0 0.710320 -0.650171 0.978926 3 6 0 0.691521 -1.031854 2.433875 4 8 0 -0.080517 -2.156347 2.632247 5 6 0 2.804507 -2.255494 0.661781 6 8 0 2.594640 -3.591141 0.914473 7 6 0 -0.156293 -2.652508 3.998220 8 1 0 -0.907658 -3.444588 3.923754 9 1 0 0.825031 -3.039537 4.292483 10 1 0 -0.472276 -1.848129 4.671088 11 6 0 1.314456 -4.238189 0.750103 12 1 0 1.478430 -5.193125 1.268149 13 1 0 0.514860 -3.664079 1.236813 14 1 0 1.121649 -4.405069 -0.311553 15 6 0 0.578930 -1.860540 -0.743263 16 1 0 0.576012 -2.446905 -1.631199 17 6 0 -0.329972 -1.275145 0.054074 18 1 0 -1.390750 -1.205838 0.111784 19 1 0 2.354475 -0.574225 -0.541676 20 1 0 0.756603 0.462730 0.919596 21 8 0 1.217400 -0.452553 3.350494 22 8 0 3.917718 -1.878504 0.948099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.581541 0.000000 3 C 2.649406 1.504298 0.000000 4 O 3.295363 2.372227 1.378361 0.000000 5 C 1.511322 2.657680 3.017005 3.495129 0.000000 6 O 2.551703 3.493440 3.532760 3.487957 1.375445 7 C 4.600026 3.725119 2.406758 1.455266 4.478368 8 H 5.172746 4.370198 3.255518 2.002927 5.082772 9 H 4.680892 4.086794 2.739167 2.087204 4.208924 10 H 5.176747 4.057795 2.650632 2.098891 5.194015 11 C 3.022124 3.645711 3.674741 3.134084 2.481760 12 H 4.057751 4.616500 4.392530 3.676017 3.279609 13 H 2.906087 3.031230 2.897029 2.138917 2.749047 14 H 3.155715 3.991714 4.370465 3.894600 2.898286 15 C 1.523465 2.109073 3.285362 3.452020 2.661453 16 H 2.336401 3.171599 4.305873 4.323474 3.203215 17 C 2.109493 1.525828 2.601171 2.736005 3.339963 18 H 3.172900 2.339914 3.123817 2.995483 4.359411 19 H 1.118296 2.240814 3.439294 4.301870 2.116012 20 H 2.250861 1.115442 2.128629 3.239369 3.413081 21 O 3.475204 2.433212 1.205126 2.259066 3.605369 22 O 2.387004 3.434699 3.651396 4.347348 1.209685 6 7 8 9 10 6 O 0.000000 7 C 4.237707 0.000000 8 H 4.619885 1.094297 0.000000 9 H 3.853146 1.095161 1.817206 0.000000 10 H 5.153273 1.095272 1.815694 1.801610 0.000000 11 C 1.443800 3.902275 3.954700 3.771573 4.927364 12 H 1.984279 4.071896 3.975302 3.769810 5.155021 13 H 2.105875 3.016470 3.048177 3.134227 4.008286 14 H 2.082144 4.824805 4.793582 4.811424 5.822821 15 C 3.131478 4.863068 5.147834 5.177773 5.515468 16 H 3.444500 5.680573 5.835594 5.958459 6.416873 17 C 3.828509 4.181337 4.473771 4.734049 4.654608 18 H 4.713525 4.326792 4.447078 5.074484 4.695039 19 H 3.358547 5.588728 6.230615 5.637913 6.065168 20 H 4.451099 4.473926 5.202102 4.862810 4.574266 21 O 4.204964 2.673272 3.714401 2.780968 2.558634 22 O 2.164438 5.147804 5.881445 4.700810 5.756181 11 12 13 14 15 11 C 0.000000 12 H 1.098709 0.000000 13 H 1.098109 1.807603 0.000000 14 H 1.091850 1.801050 1.820630 0.000000 15 C 2.902474 3.995122 2.679097 2.637337 0.000000 16 H 3.069951 4.094179 3.116207 2.423550 1.064078 17 C 3.459513 4.482730 2.796358 3.469483 1.343331 18 H 4.113484 5.046567 3.307566 4.089798 2.244857 19 H 4.021811 5.037575 4.011784 4.030904 2.201773 20 H 4.736937 5.712374 4.146037 5.034328 2.862560 21 O 4.593745 5.184334 3.908339 5.389076 4.375948 22 O 3.519132 4.127865 3.853710 3.973444 3.742798 16 17 18 19 20 16 H 0.000000 17 C 2.243652 0.000000 18 H 2.906268 1.064605 0.000000 19 H 2.803020 2.837686 3.853915 0.000000 20 H 3.873647 2.224856 2.836865 2.400789 0.000000 21 O 5.404266 3.733283 4.226006 4.056690 2.638057 22 O 4.259443 4.382487 5.415878 2.522757 3.933807 21 22 21 O 0.000000 22 O 3.885428 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 1.255225 -0.954186 -0.363520 2 6 0 -0.243540 -1.459126 -0.359822 3 6 0 -1.336021 -0.451215 -0.591152 4 8 0 -1.696433 0.156364 0.592414 5 6 0 1.527665 0.490195 -0.715132 6 8 0 1.485614 1.526451 0.188336 7 6 0 -2.726244 1.180694 0.502757 8 1 0 -2.926440 1.411346 1.553569 9 1 0 -2.325871 2.042895 -0.041016 10 1 0 -3.609516 0.779253 -0.005473 11 6 0 1.028086 1.374519 1.549271 12 1 0 0.906195 2.420621 1.862283 13 1 0 0.068054 0.842811 1.587574 14 1 0 1.801322 0.883235 2.143310 15 6 0 1.309062 -1.473876 1.067553 16 1 0 2.138348 -1.481649 1.734251 17 6 0 0.036951 -1.905442 1.072056 18 1 0 -0.623088 -2.387442 1.754266 19 1 0 1.883669 -1.567638 -1.055850 20 1 0 -0.401884 -2.302317 -1.072681 21 8 0 -1.891162 -0.197442 -1.630261 22 8 0 1.849745 0.833315 -1.829525 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1873446 0.8149736 0.7698722 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 437.8151820768 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_Cyclobutene_min_PM6_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999680 -0.016164 0.019024 -0.004158 Ang= -2.90 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) = -0.194844559042 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9951 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 -0.000136562 -0.000081452 0.000914911 2 6 -0.000076462 0.000117216 0.000390017 3 6 0.000412959 0.000969132 0.000158377 4 8 0.000075122 -0.000891056 -0.000440174 5 6 0.000029152 -0.000917240 -0.000707966 6 8 -0.000610006 0.000747437 0.000510274 7 6 -0.000317933 -0.000001622 0.000073937 8 1 -0.000068176 -0.000007706 0.000049198 9 1 0.000037365 0.000014739 -0.000034561 10 1 0.000030023 0.000010694 0.000037825 11 6 0.000042286 0.000804086 0.000012026 12 1 -0.000001165 -0.000200076 0.000139122 13 1 0.000378763 -0.000101398 0.000038114 14 1 0.000028014 0.000365754 -0.000354654 15 6 0.000772491 -0.000413520 0.000496665 16 1 -0.000498829 -0.000118332 -0.000144362 17 6 -0.000013131 -0.000366269 -0.000662787 18 1 0.000008606 0.000011053 -0.000096416 19 1 0.000149686 0.000362724 -0.000083958 20 1 -0.000020004 -0.000240038 -0.000043585 21 8 0.000347040 -0.000074365 -0.000048892 22 8 -0.000569240 0.000010239 -0.000203112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000969132 RMS 0.000380092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002297723 RMS 0.000434195 Search for a local minimum. Step number 42 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 40 41 42 DE= -1.11D-04 DEPred=-9.09D-05 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 1.76D-01 DXNew= 2.1213D+00 5.2715D-01 Trust test= 1.22D+00 RLast= 1.76D-01 DXMaxT set to 1.26D+00 ITU= 1 1 1 0 1 1 1 1 -1 1 1 0 0 -1 0 0 1 1 1 1 ITU= 1 1 0 0 -1 1 -1 1 1 0 0 0 1 0 1 1 0 1 0 0 ITU= 1 0 Eigenvalues --- 0.00058 0.00345 0.00556 0.00831 0.00973 Eigenvalues --- 0.01123 0.01295 0.01478 0.02230 0.03072 Eigenvalues --- 0.03298 0.03416 0.03453 0.05567 0.06010 Eigenvalues --- 0.06812 0.07053 0.08764 0.09383 0.10178 Eigenvalues --- 0.10369 0.11033 0.11143 0.12070 0.13808 Eigenvalues --- 0.15231 0.15337 0.15894 0.15964 0.16055 Eigenvalues --- 0.16098 0.16160 0.18070 0.18692 0.19154 Eigenvalues --- 0.21318 0.22915 0.24594 0.25344 0.27253 Eigenvalues --- 0.29666 0.31069 0.31756 0.33825 0.37018 Eigenvalues --- 0.37078 0.37168 0.37223 0.37246 0.37287 Eigenvalues --- 0.37484 0.39495 0.39904 0.40565 0.41590 Eigenvalues --- 0.47121 0.60985 0.71241 0.85335 0.89991 En-DIIS/RFO-DIIS IScMMF= 0 using points: 42 41 40 RFO step: Lambda=-3.01520945D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.29741 -0.16278 -0.13463 Iteration 1 RMS(Cart)= 0.05699645 RMS(Int)= 0.00163948 Iteration 2 RMS(Cart)= 0.00230428 RMS(Int)= 0.00000775 Iteration 3 RMS(Cart)= 0.00000380 RMS(Int)= 0.00000758 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000758 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98868 -0.00057 -0.00043 -0.00370 -0.00413 2.98455 R2 2.85598 -0.00114 0.00021 -0.00018 0.00002 2.85601 R3 2.87893 -0.00011 0.00020 -0.00217 -0.00197 2.87696 R4 2.11327 0.00037 0.00003 0.00631 0.00634 2.11961 R5 2.84271 -0.00021 -0.00008 -0.00087 -0.00095 2.84176 R6 2.88340 0.00046 0.00017 0.00126 0.00143 2.88482 R7 2.10788 -0.00024 -0.00088 0.00155 0.00067 2.10855 R8 2.60472 0.00081 -0.00073 0.00136 0.00063 2.60535 R9 2.27736 0.00008 0.00029 0.00012 0.00042 2.27777 R10 2.75005 0.00013 -0.00007 -0.00040 -0.00047 2.74958 R11 2.59921 -0.00148 0.00021 -0.00178 -0.00157 2.59764 R12 2.28597 -0.00057 -0.00016 0.00009 -0.00007 2.28590 R13 2.72839 -0.00077 -0.00042 -0.00126 -0.00168 2.72671 R14 2.06792 0.00005 0.00031 0.00013 0.00044 2.06836 R15 2.06955 0.00002 -0.00027 -0.00027 -0.00054 2.06901 R16 2.06976 0.00002 0.00013 0.00010 0.00023 2.07000 R17 2.07626 0.00024 -0.00003 0.00031 0.00028 2.07654 R18 2.07512 -0.00031 -0.00055 -0.00135 -0.00190 2.07323 R19 2.06330 0.00028 0.00017 0.00086 0.00103 2.06432 R20 2.01082 0.00019 -0.00025 -0.00112 -0.00137 2.00945 R21 2.53853 -0.00028 -0.00020 0.00015 -0.00006 2.53847 R22 2.01181 -0.00001 0.00001 0.00005 0.00006 2.01187 A1 2.06747 -0.00023 0.00108 0.00464 0.00571 2.07319 A2 1.49310 0.00028 0.00018 0.00218 0.00237 1.49547 A3 1.93784 0.00004 -0.00079 -0.00463 -0.00541 1.93243 A4 2.13908 -0.00048 0.00135 -0.00372 -0.00239 2.13669 A5 1.85347 0.00031 -0.00027 -0.00115 -0.00141 1.85206 A6 1.95472 0.00006 -0.00166 0.00298 0.00132 1.95604 A7 2.06457 -0.00021 -0.00210 -0.00223 -0.00434 2.06023 A8 1.49209 -0.00017 -0.00009 -0.00087 -0.00096 1.49113 A9 1.95452 0.00006 0.00172 -0.00189 -0.00017 1.95435 A10 2.06440 0.00009 -0.00261 0.00303 0.00040 2.06480 A11 1.88085 0.00011 0.00047 -0.00002 0.00045 1.88131 A12 1.98746 0.00007 0.00274 0.00171 0.00445 1.99191 A13 1.93178 -0.00076 -0.00093 -0.00168 -0.00261 1.92917 A14 2.22462 0.00026 0.00059 0.00069 0.00127 2.22590 A15 2.12600 0.00051 0.00033 0.00102 0.00134 2.12734 A16 2.02907 0.00026 0.00046 0.00037 0.00082 2.02989 A17 2.16723 -0.00168 -0.00027 -0.00138 -0.00166 2.16557 A18 2.13341 0.00060 0.00093 -0.00075 0.00017 2.13358 A19 1.98183 0.00108 -0.00060 0.00233 0.00172 1.98355 A20 2.15264 -0.00230 0.00185 -0.00140 0.00045 2.15309 A21 1.79124 0.00009 -0.00050 -0.00012 -0.00062 1.79062 A22 1.90291 -0.00010 -0.00023 -0.00125 -0.00148 1.90143 A23 1.91907 0.00003 0.00059 0.00037 0.00096 1.92003 A24 1.95814 0.00003 0.00017 0.00107 0.00124 1.95938 A25 1.95552 -0.00003 -0.00026 -0.00003 -0.00029 1.95523 A26 1.93155 -0.00002 0.00019 -0.00008 0.00011 1.93166 A27 1.77573 0.00020 0.00010 0.00080 0.00089 1.77662 A28 1.94000 -0.00032 0.00331 0.00093 0.00424 1.94425 A29 1.91322 -0.00035 -0.00233 -0.00196 -0.00429 1.90893 A30 1.93274 0.00002 -0.00067 -0.00089 -0.00156 1.93117 A31 1.93048 0.00031 0.00009 0.00194 0.00203 1.93251 A32 1.96307 0.00014 -0.00044 -0.00067 -0.00110 1.96197 A33 2.23774 0.00054 -0.00085 0.00524 0.00438 2.24212 A34 1.65015 -0.00009 -0.00022 -0.00111 -0.00133 1.64883 A35 2.39437 -0.00045 0.00109 -0.00383 -0.00276 2.39162 A36 1.64784 -0.00002 0.00013 -0.00021 -0.00008 1.64776 A37 2.23930 0.00008 0.00008 0.00154 0.00161 2.24091 A38 2.39604 -0.00006 -0.00020 -0.00134 -0.00155 2.39449 D1 -0.08968 0.00030 -0.00657 0.00543 -0.00115 -0.09083 D2 -2.18096 0.00034 -0.00303 0.00291 -0.00012 -2.18108 D3 2.11340 0.00032 -0.00611 0.00159 -0.00453 2.10886 D4 2.08982 -0.00016 -0.00459 0.00371 -0.00087 2.08895 D5 -0.00145 -0.00012 -0.00104 0.00119 0.00016 -0.00130 D6 -1.99029 -0.00014 -0.00412 -0.00013 -0.00425 -1.99454 D7 -2.24079 0.00001 -0.00637 0.00742 0.00106 -2.23973 D8 1.95113 0.00005 -0.00282 0.00491 0.00209 1.95321 D9 -0.03771 0.00003 -0.00590 0.00358 -0.00232 -0.04003 D10 1.49149 -0.00043 -0.01845 -0.04114 -0.05959 1.43190 D11 -1.69328 -0.00018 -0.01703 -0.03482 -0.05185 -1.74513 D12 -0.32305 -0.00029 -0.02050 -0.04519 -0.06569 -0.38874 D13 2.77536 -0.00004 -0.01908 -0.03886 -0.05794 2.71742 D14 -2.59913 -0.00027 -0.01895 -0.04498 -0.06394 -2.66306 D15 0.49928 -0.00002 -0.01753 -0.03866 -0.05619 0.44309 D16 3.10329 0.00011 0.00181 0.00510 0.00693 3.11022 D17 0.00165 0.00014 0.00118 -0.00136 -0.00018 0.00147 D18 -1.06534 -0.00012 0.00364 0.01120 0.01486 -1.05048 D19 2.11621 -0.00009 0.00301 0.00475 0.00775 2.12396 D20 1.16769 -0.00005 0.00271 0.00901 0.01173 1.17943 D21 -1.93394 -0.00002 0.00208 0.00256 0.00462 -1.92932 D22 -1.49993 0.00020 -0.01359 -0.07345 -0.08705 -1.58698 D23 1.68410 0.00001 -0.01302 -0.07412 -0.08715 1.59695 D24 0.26019 -0.00010 -0.01682 -0.07406 -0.09087 0.16932 D25 -2.83897 -0.00029 -0.01625 -0.07473 -0.09097 -2.92994 D26 2.54512 0.00019 -0.01471 -0.06892 -0.08363 2.46149 D27 -0.55404 0.00000 -0.01414 -0.06959 -0.08373 -0.63777 D28 0.00165 0.00014 0.00118 -0.00136 -0.00018 0.00147 D29 -3.13871 -0.00003 0.00146 0.00350 0.00498 -3.13373 D30 -2.08979 0.00046 0.00426 0.00106 0.00531 -2.08448 D31 1.05304 0.00029 0.00454 0.00592 0.01046 1.06351 D32 1.95767 0.00014 0.00327 -0.00365 -0.00038 1.95729 D33 -1.18268 -0.00004 0.00356 0.00121 0.00478 -1.17791 D34 3.11647 0.00017 -0.00142 0.01601 0.01459 3.13106 D35 -0.06476 0.00034 -0.00193 0.01663 0.01469 -0.05006 D36 3.01917 -0.00006 -0.00459 -0.01620 -0.02079 2.99838 D37 -1.18484 -0.00002 -0.00475 -0.01560 -0.02035 -1.20520 D38 0.93567 -0.00008 -0.00430 -0.01627 -0.02056 0.91511 D39 -0.12650 0.00000 0.02006 0.01415 0.03421 -0.09229 D40 3.05493 -0.00023 0.01871 0.00838 0.02709 3.08202 D41 -2.90935 -0.00018 0.00322 -0.00643 -0.00321 -2.91255 D42 -0.85127 -0.00018 0.00395 -0.00661 -0.00266 -0.85393 D43 1.32983 -0.00049 0.00405 -0.00823 -0.00419 1.32564 D44 -0.00171 -0.00015 -0.00123 0.00141 0.00019 -0.00152 D45 3.13845 0.00005 -0.00155 -0.00421 -0.00575 3.13270 D46 -3.09710 -0.00015 -0.00186 -0.00644 -0.00828 -3.10538 D47 0.04306 0.00005 -0.00219 -0.01205 -0.01422 0.02884 Item Value Threshold Converged? Maximum Force 0.002298 0.000450 NO RMS Force 0.000434 0.000300 NO Maximum Displacement 0.223310 0.001800 NO RMS Displacement 0.056844 0.001200 NO Predicted change in Energy=-5.719783D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.778120 -1.325945 0.023560 2 6 0 0.709972 -0.667993 0.983003 3 6 0 0.714857 -1.074332 2.430849 4 8 0 -0.126374 -2.147429 2.634784 5 6 0 2.827315 -2.236774 0.618298 6 8 0 2.618561 -3.563225 0.912426 7 6 0 -0.206792 -2.654014 3.996391 8 1 0 -1.025828 -3.377390 3.933930 9 1 0 0.745681 -3.127228 4.256411 10 1 0 -0.433514 -1.835444 4.688077 11 6 0 1.335367 -4.211220 0.787888 12 1 0 1.506136 -5.153156 1.327403 13 1 0 0.543064 -3.626485 1.271601 14 1 0 1.126834 -4.402394 -0.267237 15 6 0 0.582381 -1.857123 -0.754792 16 1 0 0.578006 -2.435931 -1.646802 17 6 0 -0.328786 -1.297271 0.058101 18 1 0 -1.390131 -1.243171 0.121924 19 1 0 2.336823 -0.538689 -0.547563 20 1 0 0.741946 0.446579 0.941600 21 8 0 1.309978 -0.550292 3.338632 22 8 0 3.953979 -1.860527 0.847009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.579358 0.000000 3 C 2.643648 1.503793 0.000000 4 O 3.334729 2.369934 1.378693 0.000000 5 C 1.511335 2.660305 3.016470 3.577495 0.000000 6 O 2.549871 3.468438 3.481994 3.536335 1.374613 7 C 4.635410 3.723606 2.407437 1.455016 4.559759 8 H 5.230826 4.365983 3.254737 2.002399 5.209715 9 H 4.714613 4.094425 2.747364 2.085704 4.285088 10 H 5.187353 4.049454 2.644452 2.099448 5.230408 11 C 3.017455 3.603282 3.595054 3.131604 2.480545 12 H 4.052348 4.568280 4.298898 3.661793 3.279273 13 H 2.894037 2.977217 2.808354 2.119910 2.752436 14 H 3.158049 3.960129 4.304113 3.882927 2.892355 15 C 1.522424 2.109559 3.283081 3.475030 2.658804 16 H 2.337188 3.171575 4.301153 4.348719 3.198395 17 C 2.107384 1.526582 2.601697 2.720852 3.340279 18 H 3.170857 2.341520 3.128995 2.954527 4.361247 19 H 1.121652 2.237408 3.433456 4.333902 2.117381 20 H 2.249065 1.115799 2.128794 3.217099 3.413747 21 O 3.436641 2.433691 1.205346 2.260389 3.542139 22 O 2.387093 3.458933 3.690334 4.464049 1.209646 6 7 8 9 10 6 O 0.000000 7 C 4.280202 0.000000 8 H 4.737678 1.094530 0.000000 9 H 3.857462 1.094873 1.817917 0.000000 10 H 5.153245 1.095394 1.815812 1.801539 0.000000 11 C 1.442912 3.885568 4.020957 3.681497 4.897420 12 H 1.984333 4.037739 4.044524 3.641671 5.105251 13 H 2.107296 2.988723 3.100236 3.033052 3.979176 14 H 2.078716 4.797283 4.830568 4.715371 5.794744 15 C 3.136308 4.881759 5.184753 5.172233 5.536907 16 H 3.461835 5.701675 5.882448 5.945917 6.443171 17 C 3.814614 4.167225 4.453630 4.704151 4.662326 18 H 4.698633 4.289786 4.383948 5.020493 4.702728 19 H 3.370275 5.620684 6.280877 5.684226 6.063684 20 H 4.427308 4.454832 5.167378 4.874431 4.541522 21 O 4.083703 2.675609 3.715219 2.793090 2.551937 22 O 2.164901 5.278281 6.052143 4.849921 5.831341 11 12 13 14 15 11 C 0.000000 12 H 1.098855 0.000000 13 H 1.097104 1.805920 0.000000 14 H 1.092393 1.802884 1.819573 0.000000 15 C 2.913524 4.006582 2.690438 2.648121 0.000000 16 H 3.106922 4.134082 3.152097 2.464019 1.063353 17 C 3.434108 4.454876 2.767300 3.444774 1.343300 18 H 4.084258 5.012936 3.277070 4.057986 2.244186 19 H 4.034082 5.049638 4.007669 4.058432 2.204377 20 H 4.697964 5.664792 4.091247 5.012182 2.865354 21 O 4.461987 5.026916 3.784671 5.279633 4.358134 22 O 3.519428 4.130874 3.864353 3.961739 3.732754 16 17 18 19 20 16 H 0.000000 17 C 2.241766 0.000000 18 H 2.902522 1.064637 0.000000 19 H 2.810923 2.836855 3.851583 0.000000 20 H 3.877572 2.228912 2.841280 2.394158 0.000000 21 O 5.380146 3.742381 4.256510 4.019584 2.657475 22 O 4.236434 4.391095 5.428295 2.511430 3.955862 21 22 21 O 0.000000 22 O 3.862078 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 1.284872 -0.914992 -0.389690 2 6 0 -0.210313 -1.414988 -0.483476 3 6 0 -1.289531 -0.385168 -0.673614 4 8 0 -1.769028 0.043622 0.545819 5 6 0 1.577392 0.550865 -0.612910 6 8 0 1.438706 1.519660 0.352370 7 6 0 -2.813452 1.055961 0.508151 8 1 0 -3.125830 1.115688 1.555456 9 1 0 -2.383733 1.996810 0.149135 10 1 0 -3.629075 0.728868 -0.145805 11 6 0 0.891043 1.262071 1.662220 12 1 0 0.717330 2.280249 2.037214 13 1 0 -0.053002 0.706692 1.599201 14 1 0 1.637069 0.747512 2.272135 15 6 0 1.288050 -1.546263 0.995684 16 1 0 2.087834 -1.604921 1.693984 17 6 0 0.017234 -1.974654 0.918468 18 1 0 -0.664651 -2.512143 1.534578 19 1 0 1.936753 -1.475748 -1.109902 20 1 0 -0.341110 -2.195180 -1.270369 21 8 0 -1.746437 0.016191 -1.714290 22 8 0 1.995091 0.972423 -1.666978 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2025842 0.8106902 0.7656665 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 437.9344543082 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_Cyclobutene_min_PM6_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998748 -0.043234 0.024228 -0.006733 Ang= -5.73 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.194902516871 A.U. after 12 cycles NFock= 11 Conv=0.47D-08 -V/T= 0.9951 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 0.001890025 0.001194456 -0.000198657 2 6 -0.000628451 -0.000053548 0.000647641 3 6 0.000790473 0.001504113 0.000756647 4 8 -0.000097547 -0.000488566 -0.000332802 5 6 0.000128703 -0.000222357 -0.000650275 6 8 -0.000102981 0.000441613 0.000906825 7 6 -0.000326948 -0.000026781 0.000029409 8 1 -0.000000757 -0.000001334 0.000132288 9 1 0.000073200 -0.000034150 0.000087251 10 1 0.000035283 -0.000030440 0.000049116 11 6 0.000002522 0.000188706 -0.000614182 12 1 0.000047936 -0.000205937 -0.000021516 13 1 0.000116031 -0.000008010 0.000116872 14 1 -0.000196885 0.000174777 -0.000188174 15 6 0.000367501 -0.000741458 0.000849528 16 1 -0.000192608 -0.000212583 -0.000549284 17 6 -0.000251456 0.000513171 -0.000786792 18 1 0.000024886 -0.000031594 0.000176145 19 1 -0.000481865 -0.000801032 0.000296136 20 1 -0.000386040 -0.000516548 -0.000091496 21 8 -0.000132584 -0.000460574 -0.000344224 22 8 -0.000678438 -0.000181923 -0.000270454 ------------------------------------------------------------------- Cartesian Forces: Max 0.001890025 RMS 0.000507445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001224404 RMS 0.000319396 Search for a local minimum. Step number 43 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 40 41 42 43 DE= -5.80D-05 DEPred=-5.72D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.68D-01 DXNew= 2.1213D+00 8.0403D-01 Trust test= 1.01D+00 RLast= 2.68D-01 DXMaxT set to 1.26D+00 ITU= 1 1 1 1 0 1 1 1 1 -1 1 1 0 0 -1 0 0 1 1 1 ITU= 1 1 1 0 0 -1 1 -1 1 1 0 0 0 1 0 1 1 0 1 0 ITU= 0 1 0 Eigenvalues --- 0.00064 0.00336 0.00486 0.00834 0.00963 Eigenvalues --- 0.01123 0.01299 0.01435 0.02226 0.03025 Eigenvalues --- 0.03372 0.03422 0.03514 0.05720 0.06073 Eigenvalues --- 0.06931 0.07243 0.08514 0.09393 0.10175 Eigenvalues --- 0.10371 0.11038 0.11117 0.12945 0.14078 Eigenvalues --- 0.15219 0.15410 0.15896 0.15967 0.16066 Eigenvalues --- 0.16116 0.16168 0.18062 0.18560 0.19353 Eigenvalues --- 0.21262 0.22886 0.25068 0.25689 0.27392 Eigenvalues --- 0.29640 0.31471 0.32179 0.34311 0.36963 Eigenvalues --- 0.37074 0.37166 0.37227 0.37251 0.37300 Eigenvalues --- 0.37568 0.39331 0.39905 0.40626 0.41511 Eigenvalues --- 0.49529 0.60952 0.68136 0.81371 0.90283 En-DIIS/RFO-DIIS IScMMF= 0 using points: 43 42 41 40 RFO step: Lambda=-1.81381323D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.02267 0.11192 -0.20823 0.07364 Iteration 1 RMS(Cart)= 0.00959375 RMS(Int)= 0.00004183 Iteration 2 RMS(Cart)= 0.00008910 RMS(Int)= 0.00000413 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000413 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98455 0.00076 0.00013 0.00067 0.00081 2.98537 R2 2.85601 -0.00087 -0.00042 0.00053 0.00011 2.85612 R3 2.87696 0.00012 0.00072 0.00012 0.00084 2.87780 R4 2.11961 -0.00095 -0.00124 -0.00226 -0.00350 2.11611 R5 2.84176 0.00024 -0.00103 0.00139 0.00037 2.84212 R6 2.88482 0.00028 0.00033 0.00006 0.00040 2.88522 R7 2.10855 -0.00052 -0.00010 -0.00169 -0.00179 2.10676 R8 2.60535 0.00064 0.00024 -0.00008 0.00016 2.60552 R9 2.27777 -0.00052 0.00026 -0.00091 -0.00065 2.27712 R10 2.74958 0.00032 -0.00006 0.00004 -0.00002 2.74956 R11 2.59764 -0.00051 -0.00009 -0.00010 -0.00018 2.59746 R12 2.28590 -0.00074 -0.00017 -0.00057 -0.00073 2.28517 R13 2.72671 0.00002 -0.00014 -0.00019 -0.00034 2.72637 R14 2.06836 -0.00001 0.00010 0.00014 0.00024 2.06860 R15 2.06901 0.00010 -0.00008 0.00001 -0.00006 2.06895 R16 2.07000 0.00000 0.00000 -0.00002 -0.00002 2.06997 R17 2.07654 0.00017 -0.00002 0.00044 0.00042 2.07695 R18 2.07323 -0.00004 -0.00011 -0.00096 -0.00107 2.07216 R19 2.06432 0.00019 0.00007 0.00079 0.00086 2.06518 R20 2.00945 0.00058 -0.00056 0.00085 0.00029 2.00973 R21 2.53847 0.00021 -0.00014 -0.00001 -0.00016 2.53831 R22 2.01187 -0.00002 0.00003 0.00005 0.00009 2.01196 A1 2.07319 0.00021 0.00014 0.00005 0.00019 2.07338 A2 1.49547 0.00001 -0.00014 -0.00026 -0.00039 1.49508 A3 1.93243 0.00008 0.00044 0.00026 0.00070 1.93313 A4 2.13669 -0.00054 -0.00007 -0.00253 -0.00260 2.13409 A5 1.85206 0.00016 -0.00029 0.00153 0.00124 1.85330 A6 1.95604 0.00009 0.00004 0.00073 0.00077 1.95681 A7 2.06023 0.00017 -0.00091 -0.00149 -0.00242 2.05781 A8 1.49113 -0.00019 0.00007 0.00002 0.00008 1.49121 A9 1.95435 0.00003 0.00072 0.00116 0.00188 1.95623 A10 2.06480 0.00023 -0.00180 0.00081 -0.00101 2.06379 A11 1.88131 -0.00014 0.00061 0.00010 0.00072 1.88203 A12 1.99191 -0.00008 0.00129 -0.00062 0.00067 1.99258 A13 1.92917 -0.00039 -0.00021 -0.00279 -0.00301 1.92616 A14 2.22590 0.00035 -0.00013 0.00204 0.00190 2.22780 A15 2.12734 0.00004 0.00026 0.00087 0.00113 2.12847 A16 2.02989 0.00014 0.00019 0.00031 0.00049 2.03039 A17 2.16557 -0.00103 -0.00112 0.00022 -0.00090 2.16468 A18 2.13358 0.00042 0.00066 -0.00085 -0.00020 2.13339 A19 1.98355 0.00060 0.00047 0.00059 0.00106 1.98461 A20 2.15309 -0.00122 -0.00046 -0.00017 -0.00063 2.15246 A21 1.79062 0.00020 -0.00005 0.00015 0.00010 1.79072 A22 1.90143 0.00005 0.00002 -0.00017 -0.00015 1.90128 A23 1.92003 0.00003 -0.00004 0.00042 0.00038 1.92041 A24 1.95938 -0.00006 0.00003 0.00001 0.00003 1.95941 A25 1.95523 -0.00009 -0.00007 -0.00013 -0.00020 1.95503 A26 1.93166 -0.00010 0.00011 -0.00023 -0.00013 1.93153 A27 1.77662 0.00007 0.00021 0.00025 0.00045 1.77708 A28 1.94425 -0.00022 0.00042 0.00023 0.00064 1.94489 A29 1.90893 0.00011 -0.00055 0.00069 0.00015 1.90908 A30 1.93117 0.00003 -0.00022 -0.00063 -0.00085 1.93032 A31 1.93251 0.00006 0.00032 0.00024 0.00056 1.93307 A32 1.96197 -0.00004 -0.00015 -0.00066 -0.00080 1.96116 A33 2.24212 0.00017 -0.00126 0.00240 0.00114 2.24326 A34 1.64883 0.00004 0.00000 0.00026 0.00025 1.64908 A35 2.39162 -0.00022 0.00128 -0.00269 -0.00141 2.39021 A36 1.64776 0.00014 0.00007 -0.00002 0.00005 1.64781 A37 2.24091 -0.00020 0.00008 -0.00011 -0.00004 2.24087 A38 2.39449 0.00006 -0.00014 0.00015 0.00000 2.39450 D1 -0.09083 0.00056 -0.00319 0.00375 0.00057 -0.09027 D2 -2.18108 0.00037 -0.00094 0.00312 0.00219 -2.17889 D3 2.10886 0.00054 -0.00242 0.00368 0.00125 2.11011 D4 2.08895 0.00000 -0.00331 0.00062 -0.00268 2.08627 D5 -0.00130 -0.00019 -0.00106 0.00000 -0.00106 -0.00236 D6 -1.99454 -0.00003 -0.00254 0.00055 -0.00200 -1.99654 D7 -2.23973 0.00010 -0.00329 0.00133 -0.00196 -2.24168 D8 1.95321 -0.00009 -0.00104 0.00070 -0.00034 1.95288 D9 -0.04003 0.00008 -0.00253 0.00125 -0.00127 -0.04130 D10 1.43190 -0.00006 -0.00288 -0.01112 -0.01400 1.41790 D11 -1.74513 -0.00017 -0.00249 -0.01269 -0.01518 -1.76031 D12 -0.38874 0.00016 -0.00276 -0.00896 -0.01172 -0.40046 D13 2.71742 0.00005 -0.00236 -0.01053 -0.01289 2.70452 D14 -2.66306 0.00034 -0.00244 -0.00938 -0.01182 -2.67488 D15 0.44309 0.00023 -0.00204 -0.01095 -0.01299 0.43010 D16 3.11022 0.00001 0.00184 -0.00103 0.00080 3.11102 D17 0.00147 0.00022 0.00120 0.00000 0.00121 0.00268 D18 -1.05048 0.00011 0.00189 -0.00191 -0.00002 -1.05050 D19 2.12396 0.00032 0.00126 -0.00088 0.00038 2.12435 D20 1.17943 -0.00008 0.00141 -0.00126 0.00015 1.17958 D21 -1.92932 0.00013 0.00078 -0.00023 0.00056 -1.92876 D22 -1.58698 0.00001 -0.00803 -0.00405 -0.01209 -1.59907 D23 1.59695 -0.00006 -0.00559 -0.00701 -0.01261 1.58433 D24 0.16932 0.00002 -0.00973 -0.00446 -0.01418 0.15514 D25 -2.92994 -0.00005 -0.00729 -0.00743 -0.01471 -2.94465 D26 2.46149 -0.00004 -0.00886 -0.00453 -0.01340 2.44809 D27 -0.63777 -0.00011 -0.00643 -0.00750 -0.01392 -0.65169 D28 0.00147 0.00022 0.00120 0.00000 0.00120 0.00267 D29 -3.13373 0.00006 0.00028 -0.00153 -0.00126 -3.13499 D30 -2.08448 0.00008 0.00262 0.00154 0.00416 -2.08032 D31 1.06351 -0.00008 0.00169 0.00001 0.00170 1.06521 D32 1.95729 0.00016 0.00214 0.00123 0.00337 1.96067 D33 -1.17791 0.00000 0.00121 -0.00030 0.00091 -1.17700 D34 3.13106 0.00014 -0.00002 0.00800 0.00798 3.13905 D35 -0.05006 0.00022 -0.00230 0.01081 0.00850 -0.04156 D36 2.99838 -0.00004 -0.00110 -0.00413 -0.00523 2.99314 D37 -1.20520 0.00002 -0.00109 -0.00412 -0.00521 -1.21041 D38 0.91511 -0.00006 -0.00097 -0.00426 -0.00523 0.90988 D39 -0.09229 0.00026 0.00354 0.01417 0.01771 -0.07458 D40 3.08202 0.00036 0.00317 0.01564 0.01881 3.10083 D41 -2.91255 -0.00027 -0.00159 -0.01644 -0.01804 -2.93059 D42 -0.85393 -0.00029 -0.00155 -0.01694 -0.01849 -0.87242 D43 1.32564 -0.00042 -0.00184 -0.01713 -0.01896 1.30667 D44 -0.00152 -0.00023 -0.00125 0.00000 -0.00125 -0.00277 D45 3.13270 -0.00004 -0.00018 0.00176 0.00159 3.13429 D46 -3.10538 0.00000 -0.00186 0.00100 -0.00087 -3.10625 D47 0.02884 0.00019 -0.00079 0.00276 0.00197 0.03080 Item Value Threshold Converged? Maximum Force 0.001224 0.000450 NO RMS Force 0.000319 0.000300 NO Maximum Displacement 0.038043 0.001800 NO RMS Displacement 0.009582 0.001200 NO Predicted change in Energy=-2.357381D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.779345 -1.323653 0.021824 2 6 0 0.710586 -0.669564 0.983932 3 6 0 0.721517 -1.079950 2.430804 4 8 0 -0.128458 -2.146508 2.633363 5 6 0 2.831558 -2.233068 0.613531 6 8 0 2.620450 -3.556269 0.919906 7 6 0 -0.215397 -2.653054 3.994573 8 1 0 -1.043723 -3.365927 3.931643 9 1 0 0.730962 -3.138572 4.254095 10 1 0 -0.431622 -1.832449 4.687190 11 6 0 1.337923 -4.204593 0.792297 12 1 0 1.509352 -5.149786 1.326330 13 1 0 0.545354 -3.624356 1.279696 14 1 0 1.128383 -4.389192 -0.264270 15 6 0 0.583162 -1.860324 -0.752941 16 1 0 0.577344 -2.440331 -1.644346 17 6 0 -0.328099 -1.302554 0.061139 18 1 0 -1.389532 -1.253136 0.127972 19 1 0 2.333186 -0.536157 -0.550066 20 1 0 0.737470 0.444275 0.944776 21 8 0 1.326343 -0.565446 3.337167 22 8 0 3.961489 -1.858844 0.826877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.579788 0.000000 3 C 2.642267 1.503986 0.000000 4 O 3.337204 2.367695 1.378779 0.000000 5 C 1.511393 2.660877 3.014040 3.584537 0.000000 6 O 2.549232 3.461899 3.467119 3.532684 1.374515 7 C 4.639939 3.722316 2.407870 1.455005 4.570751 8 H 5.237106 4.363139 3.254886 2.002555 5.225997 9 H 4.722834 4.097608 2.749983 2.085562 4.299552 10 H 5.187763 4.046118 2.643343 2.099702 5.234839 11 C 3.014680 3.595373 3.581627 3.126581 2.479881 12 H 4.051410 4.563732 4.290001 3.662026 3.280785 13 H 2.897966 2.974151 2.798228 2.114349 2.757931 14 H 3.146924 3.945655 4.287195 3.873700 2.884477 15 C 1.522868 2.109709 3.280907 3.472082 2.657343 16 H 2.338353 3.171941 4.298635 4.345489 3.197257 17 C 2.107916 1.526791 2.601261 2.714489 3.339825 18 H 3.171438 2.341734 3.128826 2.943706 4.360463 19 H 1.119799 2.236912 3.432022 4.334413 2.117036 20 H 2.250092 1.114851 2.128801 3.211435 3.415128 21 O 3.430974 2.434689 1.205000 2.260872 3.530556 22 O 2.386691 3.465173 3.698199 4.480380 1.209257 6 7 8 9 10 6 O 0.000000 7 C 4.279182 0.000000 8 H 4.746889 1.094656 0.000000 9 H 3.855056 1.094840 1.818014 0.000000 10 H 5.145787 1.095383 1.815784 1.801424 0.000000 11 C 1.442734 3.882608 4.028783 3.672717 4.891681 12 H 1.984694 4.040785 4.060542 3.636300 5.105632 13 H 2.107156 2.982067 3.102383 3.019518 3.971955 14 H 2.079013 4.791415 4.834336 4.705063 5.786839 15 C 3.134515 4.879037 5.182560 5.169737 5.534039 16 H 3.463378 5.698341 5.880157 5.941612 6.440177 17 C 3.809286 4.160343 4.444146 4.698240 4.657452 18 H 4.691645 4.276560 4.364790 5.007620 4.694643 19 H 3.371115 5.624080 6.284651 5.693826 6.062458 20 H 4.421605 4.450018 5.158649 4.877339 4.533863 21 O 4.057448 2.677173 3.716627 2.795750 2.553097 22 O 2.165247 5.302022 6.079722 4.880556 5.848259 11 12 13 14 15 11 C 0.000000 12 H 1.099077 0.000000 13 H 1.096539 1.805105 0.000000 14 H 1.092848 1.803787 1.818991 0.000000 15 C 2.907407 4.000219 2.691626 2.632725 0.000000 16 H 3.102954 4.127312 3.154831 2.450778 1.063506 17 C 3.425208 4.447261 2.763796 3.428494 1.343217 18 H 4.073258 5.002347 3.270006 4.040866 2.244150 19 H 4.031117 5.048280 4.010155 4.047111 2.203896 20 H 4.689964 5.659938 4.086911 4.997700 2.866571 21 O 4.440708 5.009304 3.768297 5.256478 4.354079 22 O 3.519493 4.134335 3.871957 3.952183 3.729466 16 17 18 19 20 16 H 0.000000 17 C 2.241214 0.000000 18 H 2.901576 1.064682 0.000000 19 H 2.811816 2.836084 3.851288 0.000000 20 H 3.879451 2.228825 2.841216 2.396270 0.000000 21 O 5.375096 3.743377 4.260027 4.015616 2.662676 22 O 4.230545 4.392765 5.430357 2.509351 3.963907 21 22 21 O 0.000000 22 O 3.862437 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 1.288944 -0.908436 -0.397331 2 6 0 -0.206372 -1.405813 -0.508568 3 6 0 -1.281258 -0.369482 -0.689159 4 8 0 -1.775625 0.027319 0.535252 5 6 0 1.584109 0.560665 -0.594631 6 8 0 1.424818 1.515071 0.381601 7 6 0 -2.825313 1.034615 0.511775 8 1 0 -3.152230 1.063219 1.556083 9 1 0 -2.396146 1.987415 0.185181 10 1 0 -3.630333 0.721979 -0.162069 11 6 0 0.870976 1.232540 1.683490 12 1 0 0.697723 2.243391 2.078626 13 1 0 -0.073835 0.681426 1.606011 14 1 0 1.613063 0.703027 2.286185 15 6 0 1.281007 -1.558469 0.979811 16 1 0 2.074630 -1.627450 1.684401 17 6 0 0.010983 -1.985838 0.886931 18 1 0 -0.676014 -2.530595 1.490938 19 1 0 1.944905 -1.458336 -1.119324 20 1 0 -0.334508 -2.173306 -1.306959 21 8 0 -1.722987 0.059942 -1.724772 22 8 0 2.023080 0.996485 -1.633702 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2063884 0.8106630 0.7658191 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 438.0636891971 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_Cyclobutene_min_PM6_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 -0.008731 0.004024 -0.000514 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) = -0.194937486427 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 0.9951 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 0.001004216 0.000682715 0.000122935 2 6 -0.000450345 -0.000480360 0.000585636 3 6 0.000547994 0.001319053 0.000355681 4 8 -0.000281389 -0.000378284 0.000035645 5 6 -0.000174134 -0.000305366 -0.001097245 6 8 -0.000023837 0.000337993 0.000986157 7 6 -0.000300774 -0.000097690 -0.000008015 8 1 0.000049589 0.000029036 0.000132885 9 1 0.000083355 -0.000041398 0.000087481 10 1 0.000036356 -0.000025577 0.000025930 11 6 0.000064980 -0.000239428 -0.000830522 12 1 0.000108742 -0.000111862 -0.000118675 13 1 -0.000017204 0.000178380 0.000240479 14 1 -0.000149741 0.000055508 0.000032013 15 6 0.000379934 -0.000507147 0.000672799 16 1 -0.000077417 -0.000145488 -0.000506128 17 6 -0.000202933 0.000492695 -0.000595446 18 1 0.000050209 0.000023336 0.000153732 19 1 -0.000094663 -0.000241946 -0.000088383 20 1 -0.000310577 -0.000188385 -0.000155513 21 8 -0.000043936 -0.000298643 -0.000099698 22 8 -0.000198424 -0.000057141 0.000068251 ------------------------------------------------------------------- Cartesian Forces: Max 0.001319053 RMS 0.000395045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000776978 RMS 0.000217377 Search for a local minimum. Step number 44 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 41 42 43 44 DE= -3.50D-05 DEPred=-2.36D-05 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 6.47D-02 DXNew= 2.1213D+00 1.9400D-01 Trust test= 1.48D+00 RLast= 6.47D-02 DXMaxT set to 1.26D+00 ITU= 1 1 1 1 1 0 1 1 1 1 -1 1 1 0 0 -1 0 0 1 1 ITU= 1 1 1 1 0 0 -1 1 -1 1 1 0 0 0 1 0 1 1 0 1 ITU= 0 0 1 0 Eigenvalues --- 0.00048 0.00330 0.00466 0.00784 0.00905 Eigenvalues --- 0.01122 0.01246 0.01320 0.02231 0.03055 Eigenvalues --- 0.03365 0.03414 0.03810 0.05611 0.05811 Eigenvalues --- 0.06814 0.07119 0.08629 0.09392 0.10190 Eigenvalues --- 0.10373 0.11038 0.11093 0.12743 0.14581 Eigenvalues --- 0.15254 0.15844 0.15904 0.15983 0.16087 Eigenvalues --- 0.16127 0.16563 0.17948 0.18277 0.19980 Eigenvalues --- 0.21315 0.22886 0.24724 0.25143 0.28708 Eigenvalues --- 0.29911 0.31343 0.32107 0.33570 0.37058 Eigenvalues --- 0.37141 0.37206 0.37228 0.37258 0.37390 Eigenvalues --- 0.37489 0.39482 0.40360 0.40646 0.41376 Eigenvalues --- 0.46279 0.60369 0.74239 0.81179 0.90131 En-DIIS/RFO-DIIS IScMMF= 0 using points: 44 43 42 41 40 RFO step: Lambda=-1.26877926D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.00305 -0.70620 -0.47821 0.02553 0.15582 Iteration 1 RMS(Cart)= 0.03804943 RMS(Int)= 0.00085137 Iteration 2 RMS(Cart)= 0.00120080 RMS(Int)= 0.00000540 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000538 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98537 0.00078 0.00008 0.00076 0.00083 2.98620 R2 2.85612 -0.00047 -0.00029 -0.00081 -0.00110 2.85502 R3 2.87780 -0.00006 0.00051 0.00101 0.00152 2.87933 R4 2.11611 -0.00017 -0.00241 -0.00067 -0.00308 2.11304 R5 2.84212 0.00037 -0.00040 -0.00100 -0.00140 2.84072 R6 2.88522 0.00016 0.00084 0.00093 0.00177 2.88699 R7 2.10676 -0.00019 -0.00090 -0.00049 -0.00139 2.10537 R8 2.60552 0.00069 0.00110 0.00100 0.00209 2.60761 R9 2.27712 -0.00022 -0.00065 -0.00010 -0.00075 2.27637 R10 2.74956 0.00028 -0.00012 0.00022 0.00010 2.74966 R11 2.59746 -0.00014 -0.00086 0.00043 -0.00042 2.59703 R12 2.28517 -0.00019 -0.00071 0.00027 -0.00044 2.28473 R13 2.72637 0.00011 -0.00054 0.00007 -0.00047 2.72590 R14 2.06860 -0.00006 0.00015 -0.00013 0.00003 2.06863 R15 2.06895 0.00011 -0.00003 0.00006 0.00004 2.06898 R16 2.06997 -0.00001 -0.00007 0.00007 0.00000 2.06997 R17 2.07695 0.00006 0.00051 0.00014 0.00065 2.07761 R18 2.07216 0.00021 -0.00120 0.00018 -0.00102 2.07114 R19 2.06518 -0.00001 0.00105 0.00012 0.00117 2.06635 R20 2.00973 0.00050 -0.00019 0.00078 0.00059 2.01032 R21 2.53831 0.00024 -0.00008 -0.00011 -0.00018 2.53813 R22 2.01196 -0.00004 0.00011 0.00002 0.00014 2.01209 A1 2.07338 0.00027 0.00097 0.00092 0.00188 2.07526 A2 1.49508 0.00003 0.00005 -0.00036 -0.00030 1.49478 A3 1.93313 -0.00001 0.00008 0.00141 0.00148 1.93461 A4 2.13409 -0.00039 -0.00449 -0.00246 -0.00693 2.12716 A5 1.85330 0.00007 0.00092 0.00097 0.00188 1.85518 A6 1.95681 0.00003 0.00259 -0.00047 0.00212 1.95893 A7 2.05781 0.00035 -0.00235 -0.00012 -0.00246 2.05536 A8 1.49121 -0.00022 -0.00007 0.00011 0.00004 1.49125 A9 1.95623 -0.00006 0.00075 0.00020 0.00096 1.95718 A10 2.06379 0.00030 0.00036 0.00287 0.00324 2.06703 A11 1.88203 -0.00023 0.00078 -0.00037 0.00040 1.88243 A12 1.99258 -0.00011 0.00029 -0.00273 -0.00244 1.99014 A13 1.92616 0.00012 -0.00308 -0.00229 -0.00537 1.92078 A14 2.22780 0.00011 0.00169 0.00198 0.00368 2.23147 A15 2.12847 -0.00023 0.00138 0.00034 0.00172 2.13018 A16 2.03039 0.00009 0.00044 0.00063 0.00107 2.03145 A17 2.16468 -0.00023 -0.00175 0.00169 -0.00007 2.16461 A18 2.13339 0.00016 -0.00058 -0.00080 -0.00139 2.13200 A19 1.98461 0.00008 0.00233 -0.00066 0.00166 1.98627 A20 2.15246 -0.00039 -0.00234 0.00126 -0.00109 2.15137 A21 1.79072 0.00020 0.00032 0.00051 0.00082 1.79154 A22 1.90128 0.00005 -0.00037 -0.00021 -0.00058 1.90070 A23 1.92041 0.00000 0.00013 0.00071 0.00083 1.92124 A24 1.95941 -0.00006 0.00025 -0.00001 0.00024 1.95965 A25 1.95503 -0.00007 -0.00010 -0.00023 -0.00033 1.95470 A26 1.93153 -0.00009 -0.00020 -0.00064 -0.00084 1.93069 A27 1.77708 -0.00006 0.00074 -0.00097 -0.00022 1.77685 A28 1.94489 -0.00030 -0.00076 -0.00044 -0.00119 1.94370 A29 1.90908 0.00025 0.00063 0.00158 0.00221 1.91128 A30 1.93032 0.00011 -0.00085 0.00015 -0.00069 1.92963 A31 1.93307 -0.00003 0.00123 -0.00051 0.00072 1.93380 A32 1.96116 0.00004 -0.00083 0.00011 -0.00072 1.96044 A33 2.24326 0.00006 0.00243 -0.00121 0.00122 2.24448 A34 1.64908 0.00003 0.00007 0.00037 0.00043 1.64951 A35 2.39021 -0.00010 -0.00243 0.00064 -0.00180 2.38841 A36 1.64781 0.00015 -0.00005 -0.00011 -0.00016 1.64764 A37 2.24087 -0.00022 0.00040 -0.00099 -0.00059 2.24028 A38 2.39450 0.00007 -0.00034 0.00110 0.00076 2.39526 D1 -0.09027 0.00049 0.00413 0.00722 0.01136 -0.07891 D2 -2.17889 0.00020 0.00424 0.00389 0.00813 -2.17076 D3 2.11011 0.00041 0.00387 0.00678 0.01067 2.12078 D4 2.08627 0.00014 -0.00081 0.00437 0.00355 2.08982 D5 -0.00236 -0.00016 -0.00071 0.00103 0.00033 -0.00203 D6 -1.99654 0.00005 -0.00107 0.00393 0.00286 -1.99367 D7 -2.24168 0.00018 0.00200 0.00383 0.00582 -2.23586 D8 1.95288 -0.00012 0.00210 0.00050 0.00260 1.95547 D9 -0.04130 0.00009 0.00174 0.00339 0.00513 -0.03617 D10 1.41790 0.00006 -0.01675 -0.03023 -0.04699 1.37091 D11 -1.76031 0.00007 -0.01673 -0.02218 -0.03893 -1.79923 D12 -0.40046 0.00008 -0.01437 -0.02868 -0.04303 -0.44349 D13 2.70452 0.00009 -0.01435 -0.02062 -0.03496 2.66956 D14 -2.67488 0.00031 -0.01512 -0.02676 -0.04188 -2.71676 D15 0.43010 0.00032 -0.01510 -0.01871 -0.03381 0.39629 D16 3.11102 -0.00007 0.00223 -0.00642 -0.00420 3.10682 D17 0.00268 0.00018 0.00081 -0.00118 -0.00037 0.00231 D18 -1.05050 0.00017 0.00212 -0.00629 -0.00416 -1.05466 D19 2.12435 0.00042 0.00070 -0.00104 -0.00034 2.12401 D20 1.17958 -0.00008 0.00193 -0.00777 -0.00583 1.17374 D21 -1.92876 0.00017 0.00051 -0.00252 -0.00201 -1.93077 D22 -1.59907 -0.00012 -0.02963 -0.03826 -0.06788 -1.66695 D23 1.58433 -0.00013 -0.02934 -0.03906 -0.06839 1.51594 D24 0.15514 0.00001 -0.03098 -0.03637 -0.06736 0.08778 D25 -2.94465 0.00000 -0.03069 -0.03717 -0.06787 -3.01251 D26 2.44809 -0.00011 -0.02946 -0.03811 -0.06757 2.38052 D27 -0.65169 -0.00011 -0.02918 -0.03891 -0.06808 -0.71977 D28 0.00267 0.00018 0.00080 -0.00117 -0.00037 0.00230 D29 -3.13499 0.00014 -0.00095 -0.00175 -0.00269 -3.13768 D30 -2.08032 -0.00016 0.00346 -0.00170 0.00176 -2.07855 D31 1.06521 -0.00020 0.00171 -0.00227 -0.00056 1.06465 D32 1.96067 0.00001 0.00164 -0.00117 0.00047 1.96113 D33 -1.17700 -0.00004 -0.00011 -0.00174 -0.00186 -1.17885 D34 3.13905 0.00006 0.01336 -0.00558 0.00778 -3.13636 D35 -0.04156 0.00007 0.01311 -0.00478 0.00833 -0.03323 D36 2.99314 -0.00003 -0.00783 -0.00815 -0.01598 2.97717 D37 -1.21041 0.00003 -0.00754 -0.00800 -0.01554 -1.22595 D38 0.90988 -0.00006 -0.00794 -0.00849 -0.01643 0.89346 D39 -0.07458 0.00032 0.01223 0.02906 0.04130 -0.03329 D40 3.10083 0.00031 0.01226 0.02163 0.03389 3.13472 D41 -2.93059 -0.00025 -0.02264 -0.02037 -0.04301 -2.97360 D42 -0.87242 -0.00029 -0.02354 -0.02093 -0.04447 -0.91689 D43 1.30667 -0.00028 -0.02469 -0.01996 -0.04464 1.26203 D44 -0.00277 -0.00019 -0.00083 0.00122 0.00038 -0.00239 D45 3.13429 -0.00014 0.00119 0.00187 0.00306 3.13734 D46 -3.10625 0.00009 -0.00265 0.00729 0.00465 -3.10161 D47 0.03080 0.00014 -0.00063 0.00795 0.00732 0.03812 Item Value Threshold Converged? Maximum Force 0.000777 0.000450 NO RMS Force 0.000217 0.000300 YES Maximum Displacement 0.148023 0.001800 NO RMS Displacement 0.038071 0.001200 NO Predicted change in Energy=-4.055270D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.782361 -1.314951 0.015206 2 6 0 0.707925 -0.684550 0.987473 3 6 0 0.736948 -1.105181 2.430379 4 8 0 -0.160163 -2.132070 2.641997 5 6 0 2.844958 -2.221792 0.590600 6 8 0 2.633263 -3.537266 0.927334 7 6 0 -0.249481 -2.643069 4.001444 8 1 0 -1.122053 -3.302281 3.952866 9 1 0 0.670273 -3.188536 4.236464 10 1 0 -0.398300 -1.816642 4.704819 11 6 0 1.352546 -4.189385 0.803758 12 1 0 1.533841 -5.141393 1.322935 13 1 0 0.564030 -3.619704 1.308659 14 1 0 1.130005 -4.359773 -0.253178 15 6 0 0.589983 -1.862879 -0.759127 16 1 0 0.587132 -2.432765 -1.657420 17 6 0 -0.325944 -1.325922 0.063508 18 1 0 -1.387682 -1.294427 0.137129 19 1 0 2.323818 -0.516844 -0.550616 20 1 0 0.715431 0.429097 0.956081 21 8 0 1.387555 -0.630027 3.325930 22 8 0 3.981148 -1.849097 0.769252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.580229 0.000000 3 C 2.640067 1.503247 0.000000 4 O 3.367657 2.363544 1.379888 0.000000 5 C 1.510812 2.662242 3.012526 3.639647 0.000000 6 O 2.548469 3.442170 3.430771 3.566213 1.374291 7 C 4.667159 3.719737 2.409644 1.455058 4.624596 8 H 5.281124 4.358313 3.255933 2.003249 5.311259 9 H 4.750377 4.102110 2.758035 2.085203 4.353869 10 H 5.196099 4.040300 2.639705 2.100343 5.254490 11 C 3.011466 3.568355 3.540787 3.146419 2.478740 12 H 4.051367 4.545121 4.260572 3.696701 3.283201 13 H 2.910196 2.956180 2.758801 2.124924 2.769910 14 H 3.125466 3.901876 4.236548 3.874175 2.867749 15 C 1.523674 2.110209 3.281562 3.493254 2.652450 16 H 2.340034 3.172744 4.300584 4.374226 3.193099 17 C 2.108887 1.527729 2.603948 2.706651 3.336919 18 H 3.172453 2.342350 3.131910 2.912526 4.356706 19 H 1.118170 2.237176 3.427919 4.355673 2.116792 20 H 2.250620 1.114115 2.127916 3.188817 3.419894 21 O 3.403805 2.435826 1.204605 2.262593 3.484217 22 O 2.385071 3.481060 3.719891 4.553866 1.209027 6 7 8 9 10 6 O 0.000000 7 C 4.308127 0.000000 8 H 4.828195 1.094670 0.000000 9 H 3.863325 1.094859 1.818185 0.000000 10 H 5.140069 1.095383 1.815592 1.800916 0.000000 11 C 1.442486 3.896509 4.102131 3.640146 4.890158 12 H 1.984554 4.073852 4.165651 3.612209 5.120964 13 H 2.105690 2.977702 3.152058 2.961290 3.963713 14 H 2.080844 4.790811 4.886805 4.662621 5.777973 15 C 3.134120 4.896573 5.215920 5.169114 5.552796 16 H 3.476712 5.724238 5.928970 5.942724 6.467517 17 C 3.793830 4.153079 4.434737 4.677108 4.667742 18 H 4.671483 4.248207 4.319940 4.962597 4.702699 19 H 3.376838 5.644816 6.317756 5.726105 6.059620 20 H 4.405785 4.432098 5.126427 4.883669 4.509632 21 O 3.969520 2.681146 3.719156 2.808832 2.549249 22 O 2.166032 5.382906 6.187875 4.977705 5.888064 11 12 13 14 15 11 C 0.000000 12 H 1.099423 0.000000 13 H 1.096001 1.804514 0.000000 14 H 1.093467 1.805033 1.818616 0.000000 15 C 2.904606 3.996811 2.713456 2.604244 0.000000 16 H 3.119129 4.137081 3.194837 2.445397 1.063818 17 C 3.400694 4.427502 2.757516 3.379990 1.343121 18 H 4.041537 4.973990 3.254009 3.985905 2.244454 19 H 4.033020 5.051802 4.022623 4.035066 2.204875 20 H 4.664707 5.642228 4.066943 4.956557 2.865455 21 O 4.362523 4.938199 3.699425 5.175650 4.340937 22 O 3.519614 4.139455 3.886220 3.934192 3.719695 16 17 18 19 20 16 H 0.000000 17 C 2.240626 0.000000 18 H 2.901054 1.064754 0.000000 19 H 2.812800 2.837780 3.853942 0.000000 20 H 3.877771 2.227385 2.839772 2.398301 0.000000 21 O 5.359507 3.750166 4.279231 3.989612 2.681357 22 O 4.212926 4.395774 5.434296 2.502737 3.986224 21 22 21 O 0.000000 22 O 3.840502 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 1.302699 -0.877152 -0.443142 2 6 0 -0.194125 -1.355379 -0.610289 3 6 0 -1.256709 -0.299494 -0.735877 4 8 0 -1.823253 -0.049361 0.497230 5 6 0 1.610328 0.599981 -0.520566 6 8 0 1.395957 1.485054 0.508689 7 6 0 -2.878918 0.951381 0.533035 8 1 0 -3.275480 0.845242 1.547814 9 1 0 -2.437811 1.938552 0.360893 10 1 0 -3.634444 0.728406 -0.228100 11 6 0 0.812384 1.103690 1.771532 12 1 0 0.641083 2.081269 2.244531 13 1 0 -0.136212 0.573491 1.629154 14 1 0 1.534626 0.516136 2.344957 15 6 0 1.270857 -1.623926 0.884599 16 1 0 2.054139 -1.752027 1.592955 17 6 0 -0.000202 -2.034658 0.744306 18 1 0 -0.700198 -2.614230 1.299105 19 1 0 1.965705 -1.375416 -1.193116 20 1 0 -0.315671 -2.065144 -1.460414 21 8 0 -1.635937 0.252157 -1.737346 22 8 0 2.101529 1.104284 -1.503494 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2195171 0.8074880 0.7613123 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 438.0990178832 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_Cyclobutene_min_PM6_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999141 -0.039406 0.012688 -0.001620 Ang= -4.75 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) = -0.194987624224 A.U. after 12 cycles NFock= 11 Conv=0.62D-08 -V/T= 0.9951 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 -0.000402225 0.000137521 -0.000031440 2 6 -0.000390859 -0.000759683 -0.000176361 3 6 -0.000017026 0.000564987 0.000383047 4 8 0.000015116 -0.000094509 0.000373161 5 6 0.000090310 0.000073489 -0.000745736 6 8 0.000111623 0.000045150 0.000820120 7 6 -0.000105964 0.000031223 -0.000127138 8 1 0.000073710 0.000033814 0.000074217 9 1 0.000034625 -0.000029629 0.000044885 10 1 0.000001548 -0.000001880 0.000020959 11 6 0.000037720 -0.000597184 -0.000884137 12 1 0.000130801 -0.000006468 -0.000254991 13 1 -0.000199053 0.000300467 0.000272384 14 1 -0.000067565 -0.000086439 0.000367057 15 6 0.000369870 0.000062029 0.000413143 16 1 0.000078184 -0.000149754 -0.000320350 17 6 0.000153212 0.000522935 -0.000062880 18 1 0.000089456 0.000071303 0.000137257 19 1 0.000147379 0.000251015 -0.000394627 20 1 -0.000195121 0.000144184 -0.000178103 21 8 -0.000142552 -0.000270150 0.000072252 22 8 0.000186809 -0.000242421 0.000197280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000884137 RMS 0.000295659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000739459 RMS 0.000226663 Search for a local minimum. Step number 45 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 42 43 44 45 DE= -5.01D-05 DEPred=-4.06D-05 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 2.18D-01 DXNew= 2.1213D+00 6.5484D-01 Trust test= 1.24D+00 RLast= 2.18D-01 DXMaxT set to 1.26D+00 ITU= 1 1 1 1 1 1 0 1 1 1 1 -1 1 1 0 0 -1 0 0 1 ITU= 1 1 1 1 1 0 0 -1 1 -1 1 1 0 0 0 1 0 1 1 0 ITU= 1 0 0 1 0 Eigenvalues --- 0.00067 0.00266 0.00415 0.00734 0.00874 Eigenvalues --- 0.01117 0.01206 0.01310 0.02234 0.03043 Eigenvalues --- 0.03358 0.03400 0.03848 0.05379 0.05815 Eigenvalues --- 0.06658 0.07149 0.08632 0.09389 0.10193 Eigenvalues --- 0.10378 0.11036 0.11128 0.12550 0.14620 Eigenvalues --- 0.15249 0.15894 0.15905 0.15941 0.16081 Eigenvalues --- 0.16134 0.16698 0.17962 0.18527 0.19799 Eigenvalues --- 0.21358 0.22867 0.24523 0.25333 0.28471 Eigenvalues --- 0.30188 0.30965 0.32373 0.33421 0.37050 Eigenvalues --- 0.37146 0.37196 0.37228 0.37259 0.37386 Eigenvalues --- 0.37600 0.39570 0.40598 0.41261 0.42394 Eigenvalues --- 0.45011 0.60715 0.75150 0.89601 0.92048 En-DIIS/RFO-DIIS IScMMF= 0 using points: 45 44 43 42 41 RFO step: Lambda=-9.31262933D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.20130 0.30980 -0.57370 -0.15942 0.22202 Iteration 1 RMS(Cart)= 0.01004701 RMS(Int)= 0.00010713 Iteration 2 RMS(Cart)= 0.00019520 RMS(Int)= 0.00000634 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000634 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98620 0.00057 0.00085 0.00074 0.00158 2.98778 R2 2.85502 0.00043 0.00006 0.00071 0.00077 2.85579 R3 2.87933 -0.00042 0.00020 -0.00156 -0.00135 2.87798 R4 2.11304 0.00045 -0.00179 0.00416 0.00237 2.11541 R5 2.84072 0.00074 0.00075 0.00049 0.00124 2.84196 R6 2.88699 -0.00037 0.00018 -0.00071 -0.00054 2.88645 R7 2.10537 0.00015 -0.00079 0.00250 0.00170 2.10708 R8 2.60761 0.00009 0.00059 0.00012 0.00071 2.60832 R9 2.27637 -0.00013 -0.00082 0.00069 -0.00013 2.27624 R10 2.74966 0.00000 0.00010 -0.00052 -0.00041 2.74925 R11 2.59703 0.00041 -0.00013 0.00076 0.00063 2.59766 R12 2.28473 0.00013 -0.00027 0.00008 -0.00019 2.28454 R13 2.72590 0.00031 0.00009 0.00001 0.00010 2.72600 R14 2.06863 -0.00008 -0.00009 -0.00003 -0.00012 2.06851 R15 2.06898 0.00005 0.00017 -0.00012 0.00005 2.06903 R16 2.06997 0.00001 -0.00008 -0.00007 -0.00015 2.06982 R17 2.07761 -0.00009 0.00036 -0.00021 0.00015 2.07776 R18 2.07114 0.00042 -0.00036 0.00053 0.00018 2.07132 R19 2.06635 -0.00033 0.00051 -0.00072 -0.00021 2.06614 R20 2.01032 0.00035 0.00085 -0.00012 0.00073 2.01105 R21 2.53813 0.00019 0.00007 0.00008 0.00016 2.53829 R22 2.01209 -0.00008 0.00004 -0.00009 -0.00005 2.01204 A1 2.07526 0.00020 -0.00033 -0.00019 -0.00053 2.07473 A2 1.49478 0.00002 -0.00034 -0.00006 -0.00041 1.49437 A3 1.93461 -0.00004 0.00090 0.00071 0.00161 1.93622 A4 2.12716 -0.00015 -0.00311 0.00105 -0.00205 2.12510 A5 1.85518 0.00003 0.00140 -0.00030 0.00111 1.85629 A6 1.95893 -0.00006 0.00141 -0.00117 0.00025 1.95918 A7 2.05536 0.00035 0.00001 0.00014 0.00016 2.05552 A8 1.49125 -0.00017 0.00008 -0.00023 -0.00014 1.49111 A9 1.95718 -0.00008 -0.00008 0.00089 0.00081 1.95800 A10 2.06703 0.00025 0.00253 -0.00098 0.00157 2.06859 A11 1.88243 -0.00021 -0.00022 0.00028 0.00004 1.88247 A12 1.99014 -0.00012 -0.00243 -0.00011 -0.00254 1.98760 A13 1.92078 0.00057 -0.00196 0.00024 -0.00172 1.91906 A14 2.23147 0.00003 0.00151 0.00061 0.00212 2.23360 A15 2.13018 -0.00060 0.00053 -0.00090 -0.00037 2.12982 A16 2.03145 -0.00019 0.00010 -0.00025 -0.00015 2.03131 A17 2.16461 0.00028 0.00055 -0.00132 -0.00078 2.16383 A18 2.13200 0.00024 -0.00126 0.00273 0.00147 2.13347 A19 1.98627 -0.00053 0.00069 -0.00127 -0.00058 1.98569 A20 2.15137 0.00049 -0.00098 0.00056 -0.00041 2.15096 A21 1.79154 0.00011 0.00049 0.00000 0.00049 1.79203 A22 1.90070 0.00003 -0.00005 0.00015 0.00010 1.90080 A23 1.92124 0.00000 0.00011 0.00008 0.00018 1.92142 A24 1.95965 -0.00005 -0.00008 -0.00029 -0.00038 1.95927 A25 1.95470 -0.00004 0.00000 -0.00013 -0.00013 1.95456 A26 1.93069 -0.00004 -0.00040 0.00020 -0.00019 1.93049 A27 1.77685 -0.00016 -0.00005 -0.00077 -0.00081 1.77604 A28 1.94370 -0.00022 -0.00177 -0.00099 -0.00275 1.94094 A29 1.91128 0.00034 0.00208 0.00161 0.00368 1.91497 A30 1.92963 0.00017 -0.00007 0.00051 0.00044 1.93007 A31 1.93380 -0.00019 0.00006 -0.00098 -0.00092 1.93287 A32 1.96044 0.00004 -0.00022 0.00049 0.00027 1.96071 A33 2.24448 -0.00007 0.00191 0.00033 0.00223 2.24671 A34 1.64951 -0.00001 0.00036 0.00037 0.00074 1.65026 A35 2.38841 0.00008 -0.00236 -0.00077 -0.00314 2.38527 A36 1.64764 0.00016 -0.00011 -0.00009 -0.00021 1.64744 A37 2.24028 -0.00024 -0.00030 -0.00040 -0.00070 2.23958 A38 2.39526 0.00008 0.00042 0.00049 0.00091 2.39616 D1 -0.07891 0.00030 0.00769 -0.00483 0.00287 -0.07605 D2 -2.17076 0.00003 0.00470 -0.00359 0.00111 -2.16966 D3 2.12078 0.00024 0.00730 -0.00346 0.00384 2.12462 D4 2.08982 0.00018 0.00373 -0.00368 0.00005 2.08987 D5 -0.00203 -0.00009 0.00073 -0.00244 -0.00171 -0.00374 D6 -1.99367 0.00012 0.00333 -0.00231 0.00102 -1.99265 D7 -2.23586 0.00012 0.00518 -0.00490 0.00027 -2.23559 D8 1.95547 -0.00015 0.00218 -0.00367 -0.00149 1.95398 D9 -0.03617 0.00007 0.00478 -0.00354 0.00125 -0.03492 D10 1.37091 0.00012 -0.00421 -0.00761 -0.01182 1.35909 D11 -1.79923 0.00011 -0.00441 -0.00167 -0.00609 -1.80532 D12 -0.44349 0.00005 -0.00121 -0.00814 -0.00936 -0.45284 D13 2.66956 0.00004 -0.00142 -0.00220 -0.00363 2.66594 D14 -2.71676 0.00024 -0.00199 -0.00704 -0.00903 -2.72579 D15 0.39629 0.00023 -0.00219 -0.00110 -0.00330 0.39299 D16 3.10682 -0.00006 -0.00286 0.00103 -0.00185 3.10497 D17 0.00231 0.00010 -0.00083 0.00278 0.00195 0.00426 D18 -1.05466 0.00015 -0.00443 0.00107 -0.00337 -1.05803 D19 2.12401 0.00031 -0.00240 0.00282 0.00043 2.12444 D20 1.17374 -0.00002 -0.00380 0.00037 -0.00344 1.17030 D21 -1.93077 0.00014 -0.00177 0.00212 0.00036 -1.93041 D22 -1.66695 -0.00009 -0.00432 0.00265 -0.00165 -1.66859 D23 1.51594 -0.00009 -0.00674 0.00413 -0.00259 1.51336 D24 0.08778 0.00008 -0.00252 0.00181 -0.00073 0.08705 D25 -3.01251 0.00008 -0.00494 0.00329 -0.00167 -3.01418 D26 2.38052 -0.00008 -0.00400 0.00104 -0.00296 2.37756 D27 -0.71977 -0.00007 -0.00642 0.00252 -0.00390 -0.72367 D28 0.00230 0.00010 -0.00083 0.00277 0.00194 0.00424 D29 -3.13768 0.00013 -0.00221 0.00509 0.00287 -3.13481 D30 -2.07855 -0.00026 -0.00146 0.00295 0.00150 -2.07706 D31 1.06465 -0.00023 -0.00284 0.00527 0.00243 1.06708 D32 1.96113 -0.00008 -0.00110 0.00363 0.00253 1.96366 D33 -1.17885 -0.00004 -0.00248 0.00595 0.00346 -1.17539 D34 -3.13636 0.00003 0.00557 0.00267 0.00825 -3.12811 D35 -0.03323 0.00004 0.00786 0.00133 0.00919 -0.02404 D36 2.97717 0.00000 -0.00224 0.00062 -0.00162 2.97555 D37 -1.22595 0.00002 -0.00211 0.00035 -0.00175 -1.22770 D38 0.89346 -0.00001 -0.00256 0.00075 -0.00181 0.89164 D39 -0.03329 0.00027 0.00496 0.02181 0.02678 -0.00651 D40 3.13472 0.00027 0.00519 0.01626 0.02145 -3.12702 D41 -2.97360 -0.00022 -0.01786 -0.02425 -0.04211 -3.01571 D42 -0.91689 -0.00020 -0.01874 -0.02452 -0.04326 -0.96015 D43 1.26203 -0.00007 -0.01877 -0.02341 -0.04218 1.21985 D44 -0.00239 -0.00010 0.00086 -0.00288 -0.00202 -0.00441 D45 3.13734 -0.00014 0.00246 -0.00555 -0.00310 3.13425 D46 -3.10161 0.00008 0.00302 -0.00092 0.00208 -3.09953 D47 0.03812 0.00004 0.00461 -0.00360 0.00100 0.03913 Item Value Threshold Converged? Maximum Force 0.000739 0.000450 NO RMS Force 0.000227 0.000300 YES Maximum Displacement 0.057311 0.001800 NO RMS Displacement 0.010043 0.001200 NO Predicted change in Energy=-1.899391D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.783237 -1.315450 0.014911 2 6 0 0.707705 -0.686546 0.988293 3 6 0 0.739364 -1.105611 2.432283 4 8 0 -0.157216 -2.133398 2.644245 5 6 0 2.846640 -2.222001 0.590341 6 8 0 2.631331 -3.534275 0.938440 7 6 0 -0.253241 -2.637124 4.005714 8 1 0 -1.125149 -3.297079 3.956704 9 1 0 0.665467 -3.181049 4.248395 10 1 0 -0.405821 -1.807208 4.704032 11 6 0 1.354340 -4.190360 0.797856 12 1 0 1.541923 -5.154176 1.292607 13 1 0 0.564699 -3.636902 1.318983 14 1 0 1.129336 -4.336433 -0.262077 15 6 0 0.591578 -1.866778 -0.756706 16 1 0 0.586309 -2.436591 -1.655491 17 6 0 -0.325241 -1.329373 0.064782 18 1 0 -1.386958 -1.297239 0.138063 19 1 0 2.323683 -0.516850 -0.553656 20 1 0 0.710869 0.427985 0.955565 21 8 0 1.390448 -0.631001 3.327683 22 8 0 3.984293 -1.851996 0.764524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.581064 0.000000 3 C 2.641476 1.503903 0.000000 4 O 3.368649 2.362973 1.380265 0.000000 5 C 1.511218 2.662899 3.013253 3.639989 0.000000 6 O 2.548598 3.436914 3.421917 3.556433 1.374625 7 C 4.671250 3.719274 2.409665 1.454840 4.631022 8 H 5.284250 4.357258 3.256194 2.003396 5.316324 9 H 4.759439 4.105190 2.758834 2.085108 4.365621 10 H 5.198236 4.037640 2.639039 2.100221 5.260514 11 C 3.010326 3.568069 3.544746 3.150404 2.478801 12 H 4.052969 4.555024 4.281804 3.720093 3.285287 13 H 2.928238 2.972272 2.770809 2.130259 2.782106 14 H 3.103329 3.881092 4.224911 3.867206 2.854220 15 C 1.522959 2.109847 3.281900 3.492598 2.650665 16 H 2.340904 3.172852 4.301724 4.374069 3.193572 17 C 2.109114 1.527441 2.605478 2.707087 3.336739 18 H 3.172638 2.341676 3.133913 2.914168 4.356958 19 H 1.119424 2.240042 3.431113 4.358286 2.118903 20 H 2.252636 1.115016 2.129184 3.188400 3.423059 21 O 3.405469 2.437615 1.204536 2.262642 3.484941 22 O 2.386305 3.484878 3.723987 4.556822 1.208924 6 7 8 9 10 6 O 0.000000 7 C 4.305091 0.000000 8 H 4.824658 1.094608 0.000000 9 H 3.865901 1.094885 1.817925 0.000000 10 H 5.136802 1.095303 1.815392 1.800750 0.000000 11 C 1.442538 3.909887 4.113896 3.660529 4.902631 12 H 1.984017 4.113285 4.202320 3.660340 5.160787 13 H 2.103880 2.981125 3.150975 2.966380 3.968406 14 H 2.083432 4.797209 4.895005 4.679150 5.780651 15 C 3.132836 4.897734 5.216238 5.175306 5.551397 16 H 3.480733 5.726631 5.930115 5.951164 6.467146 17 C 3.790276 4.152872 4.433822 4.681114 4.664489 18 H 4.668145 4.247273 4.318556 4.965482 4.697954 19 H 3.380214 5.650129 6.321982 5.736490 6.062878 20 H 4.403177 4.430329 5.123856 4.885685 4.504896 21 O 3.959453 2.680666 3.719122 2.806430 2.550369 22 O 2.165829 5.392443 6.195537 4.991828 5.898714 11 12 13 14 15 11 C 0.000000 12 H 1.099503 0.000000 13 H 1.096094 1.804933 0.000000 14 H 1.093354 1.804431 1.818766 0.000000 15 C 2.897844 3.988712 2.728102 2.575468 0.000000 16 H 3.111991 4.121862 3.207601 2.417826 1.064204 17 C 3.397593 4.429783 2.773031 3.356344 1.343206 18 H 4.039825 4.978682 3.267653 3.965923 2.244902 19 H 4.032478 5.052190 4.041722 4.012567 2.205385 20 H 4.665623 5.653739 4.083716 4.935326 2.865665 21 O 4.366963 4.962216 3.708393 5.165732 4.341379 22 O 3.519333 4.141067 3.897042 3.921367 3.718182 16 17 18 19 20 16 H 0.000000 17 C 2.239686 0.000000 18 H 2.899783 1.064727 0.000000 19 H 2.813878 2.838918 3.854392 0.000000 20 H 3.878005 2.226056 2.836474 2.402422 0.000000 21 O 5.360860 3.752045 4.281534 3.993589 2.685187 22 O 4.212424 4.397142 5.436041 2.505561 3.993759 21 22 21 O 0.000000 22 O 3.845601 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 1.303229 -0.874277 -0.451335 2 6 0 -0.195173 -1.349768 -0.620041 3 6 0 -1.257075 -0.291460 -0.738672 4 8 0 -1.822452 -0.050846 0.497282 5 6 0 1.611582 0.603696 -0.516871 6 8 0 1.386649 1.481970 0.516393 7 6 0 -2.884451 0.942573 0.540113 8 1 0 -3.279430 0.828340 1.554563 9 1 0 -2.450105 1.933685 0.373341 10 1 0 -3.639357 0.719352 -0.221450 11 6 0 0.820119 1.085194 1.782303 12 1 0 0.674051 2.056361 2.276678 13 1 0 -0.139971 0.574656 1.644456 14 1 0 1.540221 0.474435 2.333528 15 6 0 1.270961 -1.628544 0.871331 16 1 0 2.053674 -1.764658 1.579400 17 6 0 0.000002 -2.039142 0.728940 18 1 0 -0.699523 -2.623901 1.278819 19 1 0 1.967032 -1.368544 -1.205110 20 1 0 -0.319213 -2.055849 -1.474046 21 8 0 -1.636445 0.269472 -1.734835 22 8 0 2.106930 1.116466 -1.493189 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2206547 0.8067159 0.7607723 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 438.0545960806 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_Cyclobutene_min_PM6_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.004231 -0.000142 0.000015 Ang= -0.49 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) = -0.195007694968 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9951 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 -0.000001060 0.000305971 0.000077053 2 6 0.000107870 -0.000236937 -0.000023221 3 6 -0.000213816 0.000177181 -0.000124029 4 8 -0.000001133 0.000211674 0.000330441 5 6 -0.000191447 0.000128398 -0.000503868 6 8 0.000083952 0.000032296 0.000446536 7 6 -0.000007540 -0.000090087 -0.000057284 8 1 0.000049067 0.000023852 0.000038485 9 1 0.000055915 -0.000033570 0.000042998 10 1 -0.000001549 0.000022258 0.000031780 11 6 0.000077717 -0.000638081 -0.000652957 12 1 0.000107490 0.000031152 -0.000201843 13 1 -0.000201691 0.000423349 0.000252351 14 1 0.000012657 -0.000162519 0.000389934 15 6 -0.000223161 0.000311104 -0.000169576 16 1 0.000254539 -0.000101367 -0.000179105 17 6 0.000223119 0.000340853 0.000159003 18 1 0.000079491 -0.000038239 0.000116960 19 1 -0.000199621 -0.000204211 0.000090938 20 1 0.000001442 -0.000308887 -0.000094678 21 8 -0.000195760 -0.000127929 -0.000120280 22 8 0.000183518 -0.000066262 0.000150362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000652957 RMS 0.000217654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000715483 RMS 0.000189614 Search for a local minimum. Step number 46 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 42 43 44 45 46 DE= -2.01D-05 DEPred=-1.90D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 8.59D-02 DXNew= 2.1213D+00 2.5763D-01 Trust test= 1.06D+00 RLast= 8.59D-02 DXMaxT set to 1.26D+00 ITU= 1 1 1 1 1 1 1 0 1 1 1 1 -1 1 1 0 0 -1 0 0 ITU= 1 1 1 1 1 1 0 0 -1 1 -1 1 1 0 0 0 1 0 1 1 ITU= 0 1 0 0 1 0 Eigenvalues --- 0.00042 0.00340 0.00410 0.00703 0.00869 Eigenvalues --- 0.01116 0.01256 0.01400 0.02233 0.03031 Eigenvalues --- 0.03339 0.03397 0.04033 0.05230 0.05854 Eigenvalues --- 0.06575 0.07172 0.09045 0.09564 0.10190 Eigenvalues --- 0.10377 0.11033 0.11154 0.12462 0.15058 Eigenvalues --- 0.15411 0.15891 0.15930 0.16079 0.16098 Eigenvalues --- 0.16250 0.17083 0.17931 0.18786 0.19634 Eigenvalues --- 0.21374 0.22893 0.24986 0.25410 0.28495 Eigenvalues --- 0.29918 0.30735 0.32441 0.33898 0.37038 Eigenvalues --- 0.37145 0.37176 0.37228 0.37259 0.37386 Eigenvalues --- 0.37792 0.39588 0.40627 0.41166 0.42428 Eigenvalues --- 0.44658 0.60958 0.73790 0.87815 0.91185 En-DIIS/RFO-DIIS IScMMF= 0 using points: 46 45 44 43 42 RFO step: Lambda=-6.58854013D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.83964 0.64177 -0.86381 0.20983 0.17257 Iteration 1 RMS(Cart)= 0.01041740 RMS(Int)= 0.00005301 Iteration 2 RMS(Cart)= 0.00008500 RMS(Int)= 0.00000349 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000349 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98778 0.00001 0.00055 -0.00039 0.00016 2.98794 R2 2.85579 0.00016 -0.00070 0.00079 0.00009 2.85588 R3 2.87798 -0.00012 0.00097 -0.00053 0.00044 2.87841 R4 2.11541 -0.00029 -0.00162 -0.00143 -0.00304 2.11236 R5 2.84196 0.00008 -0.00085 0.00067 -0.00018 2.84179 R6 2.88645 -0.00029 0.00054 -0.00113 -0.00059 2.88586 R7 2.10708 -0.00031 -0.00037 -0.00051 -0.00089 2.10619 R8 2.60832 -0.00010 0.00072 -0.00038 0.00035 2.60867 R9 2.27624 -0.00025 -0.00016 -0.00021 -0.00037 2.27588 R10 2.74925 0.00007 0.00020 -0.00016 0.00004 2.74929 R11 2.59766 0.00035 0.00004 0.00029 0.00032 2.59799 R12 2.28454 0.00017 0.00011 -0.00026 -0.00015 2.28439 R13 2.72600 0.00018 0.00018 0.00018 0.00036 2.72636 R14 2.06851 -0.00006 -0.00014 -0.00010 -0.00024 2.06827 R15 2.06903 0.00007 0.00013 0.00006 0.00019 2.06922 R16 2.06982 0.00004 -0.00001 0.00014 0.00013 2.06995 R17 2.07776 -0.00010 0.00008 -0.00010 -0.00002 2.07774 R18 2.07132 0.00048 0.00022 0.00077 0.00099 2.07231 R19 2.06614 -0.00036 0.00009 -0.00077 -0.00068 2.06546 R20 2.01105 0.00020 0.00029 0.00036 0.00065 2.01170 R21 2.53829 0.00008 -0.00004 0.00017 0.00013 2.53842 R22 2.01204 -0.00007 0.00003 -0.00015 -0.00012 2.01192 A1 2.07473 0.00004 -0.00007 0.00065 0.00057 2.07530 A2 1.49437 0.00005 -0.00034 0.00011 -0.00023 1.49414 A3 1.93622 -0.00006 0.00112 -0.00019 0.00093 1.93715 A4 2.12510 0.00008 -0.00160 -0.00083 -0.00243 2.12267 A5 1.85629 0.00000 0.00050 0.00006 0.00056 1.85685 A6 1.95918 -0.00012 0.00046 0.00023 0.00069 1.95987 A7 2.05552 0.00020 0.00046 0.00112 0.00157 2.05709 A8 1.49111 -0.00004 0.00017 0.00005 0.00022 1.49133 A9 1.95800 -0.00008 -0.00036 -0.00120 -0.00156 1.95643 A10 2.06859 0.00015 0.00162 0.00243 0.00405 2.07265 A11 1.88247 -0.00013 -0.00017 -0.00082 -0.00098 1.88149 A12 1.98760 -0.00007 -0.00179 -0.00150 -0.00329 1.98431 A13 1.91906 0.00072 -0.00071 0.00120 0.00049 1.91955 A14 2.23360 -0.00026 0.00048 -0.00001 0.00047 2.23407 A15 2.12982 -0.00046 0.00022 -0.00116 -0.00094 2.12888 A16 2.03131 -0.00014 0.00021 -0.00069 -0.00048 2.03083 A17 2.16383 0.00061 0.00072 0.00048 0.00119 2.16502 A18 2.13347 -0.00012 -0.00086 0.00036 -0.00051 2.13296 A19 1.98569 -0.00048 0.00019 -0.00080 -0.00062 1.98507 A20 2.15096 0.00065 -0.00029 0.00077 0.00048 2.15144 A21 1.79203 0.00006 0.00039 0.00019 0.00058 1.79260 A22 1.90080 0.00003 0.00002 -0.00022 -0.00020 1.90060 A23 1.92142 0.00000 0.00006 0.00021 0.00027 1.92169 A24 1.95927 -0.00002 -0.00005 0.00007 0.00001 1.95929 A25 1.95456 -0.00002 -0.00001 -0.00008 -0.00009 1.95447 A26 1.93049 -0.00003 -0.00034 -0.00014 -0.00049 1.93001 A27 1.77604 -0.00012 -0.00031 -0.00036 -0.00067 1.77537 A28 1.94094 -0.00034 -0.00111 -0.00165 -0.00276 1.93818 A29 1.91497 0.00031 0.00116 0.00154 0.00269 1.91766 A30 1.93007 0.00022 0.00019 0.00122 0.00141 1.93148 A31 1.93287 -0.00018 -0.00007 -0.00104 -0.00110 1.93177 A32 1.96071 0.00009 0.00011 0.00023 0.00033 1.96105 A33 2.24671 -0.00019 -0.00096 0.00015 -0.00082 2.24589 A34 1.65026 -0.00012 0.00022 -0.00034 -0.00013 1.65013 A35 2.38527 0.00032 0.00065 0.00030 0.00094 2.38622 A36 1.64744 0.00011 -0.00005 0.00020 0.00015 1.64759 A37 2.23958 -0.00014 -0.00044 -0.00052 -0.00096 2.23862 A38 2.39616 0.00003 0.00049 0.00032 0.00081 2.39697 D1 -0.07605 0.00007 0.00499 0.00591 0.01090 -0.06515 D2 -2.16966 -0.00012 0.00292 0.00285 0.00578 -2.16388 D3 2.12462 -0.00002 0.00482 0.00457 0.00940 2.13402 D4 2.08987 0.00021 0.00288 0.00518 0.00806 2.09792 D5 -0.00374 0.00002 0.00081 0.00212 0.00293 -0.00081 D6 -1.99265 0.00012 0.00271 0.00385 0.00656 -1.98609 D7 -2.23559 0.00009 0.00333 0.00546 0.00878 -2.22681 D8 1.95398 -0.00009 0.00126 0.00240 0.00366 1.95764 D9 -0.03492 0.00001 0.00316 0.00412 0.00728 -0.02764 D10 1.35909 0.00005 -0.00509 -0.01462 -0.01970 1.33939 D11 -1.80532 0.00014 -0.00301 -0.01264 -0.01565 -1.82097 D12 -0.45284 -0.00011 -0.00340 -0.01468 -0.01808 -0.47092 D13 2.66594 -0.00002 -0.00132 -0.01270 -0.01402 2.65191 D14 -2.72579 0.00000 -0.00316 -0.01433 -0.01749 -2.74328 D15 0.39299 0.00009 -0.00108 -0.01235 -0.01343 0.37955 D16 3.10497 -0.00004 -0.00323 -0.00024 -0.00347 3.10150 D17 0.00426 -0.00002 -0.00092 -0.00242 -0.00334 0.00092 D18 -1.05803 0.00007 -0.00402 0.00039 -0.00364 -1.06167 D19 2.12444 0.00008 -0.00172 -0.00180 -0.00350 2.12094 D20 1.17030 0.00001 -0.00434 -0.00009 -0.00444 1.16587 D21 -1.93041 0.00003 -0.00203 -0.00227 -0.00430 -1.93472 D22 -1.66859 -0.00011 -0.01277 -0.00620 -0.01897 -1.68756 D23 1.51336 -0.00010 -0.01265 -0.00679 -0.01944 1.49392 D24 0.08705 0.00007 -0.01121 -0.00386 -0.01506 0.07200 D25 -3.01418 0.00007 -0.01108 -0.00445 -0.01553 -3.02971 D26 2.37756 -0.00004 -0.01250 -0.00467 -0.01717 2.36039 D27 -0.72367 -0.00003 -0.01238 -0.00526 -0.01764 -0.74131 D28 0.00424 -0.00002 -0.00092 -0.00241 -0.00333 0.00092 D29 -3.13481 0.00004 -0.00213 -0.00269 -0.00483 -3.13964 D30 -2.07706 -0.00026 -0.00190 -0.00425 -0.00615 -2.08321 D31 1.06708 -0.00020 -0.00311 -0.00454 -0.00765 1.05942 D32 1.96366 -0.00013 -0.00141 -0.00385 -0.00525 1.95841 D33 -1.17539 -0.00007 -0.00262 -0.00414 -0.00675 -1.18215 D34 -3.12811 -0.00012 -0.00315 0.00191 -0.00124 -3.12934 D35 -0.02404 -0.00012 -0.00325 0.00249 -0.00077 -0.02480 D36 2.97555 0.00000 -0.00184 -0.00273 -0.00458 2.97097 D37 -1.22770 0.00002 -0.00169 -0.00266 -0.00435 -1.23205 D38 0.89164 0.00000 -0.00207 -0.00284 -0.00491 0.88673 D39 -0.00651 0.00015 0.00291 0.01231 0.01523 0.00871 D40 -3.12702 0.00006 0.00101 0.01047 0.01148 -3.11554 D41 -3.01571 -0.00005 -0.00650 -0.00823 -0.01473 -3.03044 D42 -0.96015 -0.00002 -0.00694 -0.00774 -0.01468 -0.97482 D43 1.21985 0.00008 -0.00675 -0.00750 -0.01426 1.20559 D44 -0.00441 0.00002 0.00095 0.00250 0.00345 -0.00095 D45 3.13425 -0.00005 0.00235 0.00283 0.00519 3.13944 D46 -3.09953 0.00006 0.00367 0.00003 0.00368 -3.09584 D47 0.03913 -0.00001 0.00507 0.00036 0.00542 0.04454 Item Value Threshold Converged? Maximum Force 0.000715 0.000450 NO RMS Force 0.000190 0.000300 YES Maximum Displacement 0.032220 0.001800 NO RMS Displacement 0.010424 0.001200 NO Predicted change in Energy=-1.108863D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.785188 -1.311672 0.013662 2 6 0 0.704788 -0.693181 0.988460 3 6 0 0.739288 -1.111939 2.432375 4 8 0 -0.166168 -2.131021 2.649761 5 6 0 2.848794 -2.220951 0.584522 6 8 0 2.631143 -3.530569 0.941723 7 6 0 -0.258427 -2.633427 4.012001 8 1 0 -1.139681 -3.281163 3.970574 9 1 0 0.654730 -3.189995 4.247310 10 1 0 -0.393487 -1.801599 4.711759 11 6 0 1.354843 -4.188061 0.799504 12 1 0 1.545324 -5.153869 1.289214 13 1 0 0.566673 -3.636171 1.325600 14 1 0 1.126377 -4.330765 -0.259778 15 6 0 0.597173 -1.862494 -0.764364 16 1 0 0.596815 -2.424196 -1.668661 17 6 0 -0.323335 -1.337439 0.061086 18 1 0 -1.385081 -1.314289 0.136367 19 1 0 2.324270 -0.509182 -0.547507 20 1 0 0.700450 0.420907 0.956797 21 8 0 1.399240 -0.644069 3.324564 22 8 0 3.988675 -1.854310 0.750523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.581148 0.000000 3 C 2.642721 1.503808 0.000000 4 O 3.380554 2.363445 1.380448 0.000000 5 C 1.511267 2.663459 3.015707 3.655585 0.000000 6 O 2.549596 3.429840 3.413346 3.563857 1.374796 7 C 4.680824 3.719427 2.409477 1.454861 4.644629 8 H 5.300086 4.358064 3.256089 2.003772 5.338290 9 H 4.767579 4.105690 2.760337 2.085057 4.378240 10 H 5.201805 4.037048 2.637120 2.100483 5.265201 11 C 3.012700 3.559841 3.536624 3.157268 2.479442 12 H 4.055495 4.549142 4.277114 3.730670 3.285975 13 H 2.934154 2.965456 2.761611 2.134463 2.785700 14 H 3.102212 3.868831 4.214068 3.869750 2.851469 15 C 1.523190 2.109802 3.286742 3.508710 2.649110 16 H 2.340972 3.173068 4.308226 4.395095 3.192107 17 C 2.109214 1.527131 2.608262 2.712142 3.334214 18 H 3.172644 2.340810 3.134572 2.910318 4.352996 19 H 1.117815 2.239592 3.428583 4.365222 2.118199 20 H 2.251221 1.114547 2.128017 3.182687 3.425404 21 O 3.399518 2.437633 1.204342 2.262054 3.477872 22 O 2.385953 3.491239 3.733398 4.576723 1.208846 6 7 8 9 10 6 O 0.000000 7 C 4.310578 0.000000 8 H 4.843063 1.094480 0.000000 9 H 3.866407 1.094986 1.817912 0.000000 10 H 5.133313 1.095372 1.815288 1.800588 0.000000 11 C 1.442728 3.916588 4.135312 3.657002 4.904855 12 H 1.983647 4.125495 4.231544 3.660640 5.168221 13 H 2.102511 2.983795 3.167579 2.956893 3.969085 14 H 2.085244 4.800701 4.912491 4.673077 5.781250 15 C 3.135322 4.913253 5.239173 5.184829 5.565343 16 H 3.489507 5.748490 5.962448 5.965611 6.486762 17 C 3.783422 4.158549 4.441687 4.681138 4.674306 18 H 4.657311 4.246176 4.316244 4.957717 4.706904 19 H 3.382418 5.654366 6.332132 5.741462 6.059408 20 H 4.397951 4.425232 5.116079 4.885508 4.498442 21 O 3.940482 2.679174 3.717219 2.808469 2.545203 22 O 2.165477 5.411297 6.221308 5.012660 5.907412 11 12 13 14 15 11 C 0.000000 12 H 1.099492 0.000000 13 H 1.096619 1.806236 0.000000 14 H 1.092996 1.803440 1.819108 0.000000 15 C 2.903104 3.993660 2.741316 2.574301 0.000000 16 H 3.126926 4.135191 3.230386 2.429072 1.064548 17 C 3.389335 4.423270 2.770429 3.341349 1.343274 18 H 4.025606 4.965752 3.258029 3.945057 2.245256 19 H 4.035886 5.055038 4.046695 4.015249 2.204845 20 H 4.657850 5.648225 4.076003 4.923399 2.861290 21 O 4.351756 4.949978 3.693467 5.149144 4.341336 22 O 3.519355 4.140922 3.900749 3.917433 3.714463 16 17 18 19 20 16 H 0.000000 17 C 2.240477 0.000000 18 H 2.901366 1.064663 0.000000 19 H 2.812182 2.840107 3.856834 0.000000 20 H 3.872774 2.223110 2.834334 2.400997 0.000000 21 O 5.361439 3.754772 4.285585 3.983316 2.688643 22 O 4.204989 4.397261 5.435628 2.502896 4.003946 21 22 21 O 0.000000 22 O 3.846498 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 1.308063 -0.864981 -0.464524 2 6 0 -0.190795 -1.338197 -0.636337 3 6 0 -1.253905 -0.280079 -0.744147 4 8 0 -1.835684 -0.068453 0.489702 5 6 0 1.615984 0.614110 -0.501961 6 8 0 1.375204 1.477076 0.540814 7 6 0 -2.899563 0.922594 0.540752 8 1 0 -3.311372 0.782251 1.545044 9 1 0 -2.463626 1.918062 0.406595 10 1 0 -3.641593 0.718923 -0.238832 11 6 0 0.806850 1.058774 1.799171 12 1 0 0.661674 2.021635 2.309765 13 1 0 -0.153865 0.551963 1.648364 14 1 0 1.523703 0.437897 2.342562 15 6 0 1.280182 -1.641980 0.845286 16 1 0 2.066761 -1.791942 1.546762 17 6 0 0.007405 -2.046768 0.701861 18 1 0 -0.692812 -2.635893 1.246043 19 1 0 1.969265 -1.344221 -1.227839 20 1 0 -0.314470 -2.034486 -1.497790 21 8 0 -1.622402 0.302932 -1.731440 22 8 0 2.121758 1.142816 -1.464235 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2237784 0.8053215 0.7584328 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 437.9804521567 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_Cyclobutene_min_PM6_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 -0.008054 0.002208 -0.001400 Ang= -0.97 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) = -0.195018668646 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 0.9951 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 -0.000474478 -0.000257723 0.000277255 2 6 0.000216934 -0.000308152 0.000069906 3 6 -0.000401739 -0.000225379 -0.000390461 4 8 0.000018948 0.000181545 0.000174375 5 6 -0.000197144 0.000060831 -0.000250016 6 8 -0.000022873 -0.000021562 0.000116965 7 6 0.000062267 -0.000056717 0.000002650 8 1 0.000012377 0.000003188 -0.000009155 9 1 0.000013087 -0.000014396 0.000007118 10 1 -0.000015846 0.000019969 0.000020281 11 6 0.000029117 -0.000302349 -0.000256141 12 1 0.000045677 0.000043288 -0.000124651 13 1 -0.000139144 0.000177487 0.000100654 14 1 0.000077087 -0.000041125 0.000253254 15 6 -0.000249722 0.000166061 -0.000125243 16 1 0.000196660 -0.000047105 0.000014163 17 6 0.000217783 0.000070015 0.000182199 18 1 0.000015305 0.000005984 0.000002396 19 1 0.000151336 0.000341659 -0.000239828 20 1 0.000066698 0.000093375 -0.000032926 21 8 0.000043381 0.000122235 0.000074386 22 8 0.000334292 -0.000011129 0.000132820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000474478 RMS 0.000173127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000438663 RMS 0.000109223 Search for a local minimum. Step number 47 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 43 44 45 46 47 DE= -1.10D-05 DEPred=-1.11D-05 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 7.40D-02 DXNew= 2.1213D+00 2.2196D-01 Trust test= 9.90D-01 RLast= 7.40D-02 DXMaxT set to 1.26D+00 ITU= 1 1 1 1 1 1 1 1 0 1 1 1 1 -1 1 1 0 0 -1 0 ITU= 0 1 1 1 1 1 1 0 0 -1 1 -1 1 1 0 0 0 1 0 1 ITU= 1 0 1 0 0 1 0 Eigenvalues --- 0.00073 0.00280 0.00421 0.00704 0.00872 Eigenvalues --- 0.01111 0.01256 0.01414 0.02233 0.03026 Eigenvalues --- 0.03312 0.03402 0.03900 0.05306 0.05855 Eigenvalues --- 0.06573 0.07188 0.08787 0.09504 0.10188 Eigenvalues --- 0.10370 0.11025 0.11108 0.12461 0.14606 Eigenvalues --- 0.15268 0.15898 0.15938 0.16081 0.16112 Eigenvalues --- 0.16182 0.17732 0.17974 0.19567 0.20784 Eigenvalues --- 0.21959 0.22978 0.24933 0.25358 0.26887 Eigenvalues --- 0.29807 0.30834 0.32169 0.33821 0.36939 Eigenvalues --- 0.37105 0.37149 0.37227 0.37265 0.37279 Eigenvalues --- 0.37500 0.39536 0.40516 0.40635 0.41581 Eigenvalues --- 0.45112 0.60753 0.72570 0.82271 0.90581 En-DIIS/RFO-DIIS IScMMF= 0 using points: 47 46 45 44 43 RFO step: Lambda=-2.38893057D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.18485 -0.03952 -0.21839 -0.29352 0.36657 Iteration 1 RMS(Cart)= 0.00608376 RMS(Int)= 0.00001552 Iteration 2 RMS(Cart)= 0.00003346 RMS(Int)= 0.00000212 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98794 -0.00012 -0.00010 -0.00020 -0.00030 2.98764 R2 2.85588 0.00014 0.00017 -0.00042 -0.00025 2.85563 R3 2.87841 -0.00010 -0.00053 0.00057 0.00003 2.87844 R4 2.11236 0.00044 0.00129 0.00081 0.00210 2.11446 R5 2.84179 -0.00013 0.00012 -0.00064 -0.00052 2.84127 R6 2.88586 -0.00015 -0.00046 0.00022 -0.00024 2.88562 R7 2.10619 0.00009 0.00084 -0.00052 0.00032 2.10651 R8 2.60867 -0.00013 -0.00004 -0.00023 -0.00028 2.60839 R9 2.27588 0.00013 0.00021 0.00014 0.00035 2.27623 R10 2.74929 0.00003 -0.00005 0.00026 0.00020 2.74949 R11 2.59799 0.00016 0.00025 0.00024 0.00050 2.59848 R12 2.28439 0.00033 0.00025 0.00012 0.00037 2.28476 R13 2.72636 0.00005 0.00024 0.00005 0.00028 2.72664 R14 2.06827 -0.00001 -0.00015 0.00008 -0.00007 2.06820 R15 2.06922 0.00002 0.00006 0.00005 0.00012 2.06934 R16 2.06995 0.00003 0.00001 0.00011 0.00012 2.07007 R17 2.07774 -0.00009 -0.00018 -0.00006 -0.00024 2.07750 R18 2.07231 0.00024 0.00067 0.00033 0.00100 2.07331 R19 2.06546 -0.00026 -0.00056 -0.00039 -0.00094 2.06452 R20 2.01170 0.00001 0.00008 0.00026 0.00033 2.01204 R21 2.53842 -0.00003 0.00012 -0.00020 -0.00009 2.53833 R22 2.01192 -0.00001 -0.00007 0.00002 -0.00005 2.01187 A1 2.07530 0.00000 -0.00018 -0.00019 -0.00036 2.07494 A2 1.49414 0.00005 0.00006 0.00010 0.00017 1.49431 A3 1.93715 -0.00004 0.00004 0.00019 0.00024 1.93739 A4 2.12267 0.00000 0.00071 -0.00028 0.00043 2.12310 A5 1.85685 0.00002 -0.00033 0.00049 0.00017 1.85701 A6 1.95987 -0.00004 -0.00027 -0.00042 -0.00069 1.95917 A7 2.05709 0.00012 0.00138 0.00057 0.00195 2.05904 A8 1.49133 -0.00002 -0.00001 -0.00008 -0.00010 1.49122 A9 1.95643 -0.00006 -0.00093 -0.00021 -0.00114 1.95529 A10 2.07265 0.00002 0.00111 -0.00051 0.00059 2.07324 A11 1.88149 -0.00005 -0.00047 -0.00013 -0.00060 1.88089 A12 1.98431 0.00000 -0.00105 0.00042 -0.00063 1.98368 A13 1.91955 0.00042 0.00134 0.00073 0.00207 1.92162 A14 2.23407 -0.00027 -0.00057 -0.00074 -0.00131 2.23275 A15 2.12888 -0.00016 -0.00077 0.00001 -0.00075 2.12812 A16 2.03083 -0.00004 -0.00037 0.00016 -0.00021 2.03062 A17 2.16502 0.00015 0.00044 -0.00043 0.00001 2.16503 A18 2.13296 0.00008 0.00029 0.00043 0.00072 2.13369 A19 1.98507 -0.00023 -0.00071 0.00000 -0.00071 1.98436 A20 2.15144 0.00031 0.00034 0.00041 0.00075 2.15219 A21 1.79260 -0.00002 0.00008 -0.00010 -0.00002 1.79259 A22 1.90060 0.00001 0.00008 0.00007 0.00014 1.90075 A23 1.92169 0.00001 -0.00012 0.00017 0.00005 1.92174 A24 1.95929 0.00000 -0.00008 -0.00007 -0.00015 1.95914 A25 1.95447 0.00000 0.00006 -0.00007 -0.00001 1.95446 A26 1.93001 0.00001 -0.00001 0.00001 0.00000 1.93001 A27 1.77537 -0.00005 -0.00039 0.00008 -0.00031 1.77507 A28 1.93818 -0.00005 -0.00106 -0.00016 -0.00122 1.93696 A29 1.91766 0.00002 0.00082 -0.00009 0.00073 1.91839 A30 1.93148 0.00010 0.00069 0.00047 0.00116 1.93264 A31 1.93177 -0.00008 -0.00060 -0.00036 -0.00096 1.93081 A32 1.96105 0.00004 0.00045 0.00005 0.00050 1.96155 A33 2.24589 -0.00016 -0.00033 -0.00089 -0.00122 2.24466 A34 1.65013 -0.00008 -0.00004 -0.00026 -0.00030 1.64983 A35 2.38622 0.00023 0.00037 0.00115 0.00152 2.38774 A36 1.64759 0.00005 -0.00001 0.00024 0.00023 1.64782 A37 2.23862 -0.00003 -0.00022 -0.00009 -0.00031 2.23831 A38 2.39697 -0.00002 0.00022 -0.00015 0.00008 2.39705 D1 -0.06515 0.00001 0.00139 -0.00036 0.00103 -0.06411 D2 -2.16388 -0.00003 -0.00017 0.00015 -0.00001 -2.16390 D3 2.13402 -0.00002 0.00106 -0.00024 0.00081 2.13483 D4 2.09792 0.00004 0.00222 -0.00068 0.00154 2.09947 D5 -0.00081 0.00000 0.00066 -0.00017 0.00049 -0.00032 D6 -1.98609 0.00001 0.00188 -0.00056 0.00132 -1.98477 D7 -2.22681 0.00001 0.00196 -0.00108 0.00088 -2.22593 D8 1.95764 -0.00002 0.00039 -0.00056 -0.00017 1.95747 D9 -0.02764 -0.00001 0.00162 -0.00096 0.00066 -0.02698 D10 1.33939 0.00003 0.00321 -0.00225 0.00096 1.34034 D11 -1.82097 0.00007 0.00463 -0.00181 0.00282 -1.81814 D12 -0.47092 -0.00004 0.00274 -0.00205 0.00069 -0.47023 D13 2.65191 0.00000 0.00416 -0.00161 0.00256 2.65447 D14 -2.74328 -0.00001 0.00285 -0.00169 0.00116 -2.74212 D15 0.37955 0.00004 0.00427 -0.00125 0.00302 0.38258 D16 3.10150 0.00000 -0.00090 0.00033 -0.00056 3.10094 D17 0.00092 0.00000 -0.00075 0.00019 -0.00056 0.00036 D18 -1.06167 0.00003 -0.00085 0.00009 -0.00076 -1.06242 D19 2.12094 0.00003 -0.00070 -0.00005 -0.00076 2.12018 D20 1.16587 0.00003 -0.00095 0.00011 -0.00084 1.16503 D21 -1.93472 0.00003 -0.00080 -0.00003 -0.00084 -1.93555 D22 -1.68756 -0.00004 0.00564 0.00224 0.00788 -1.67968 D23 1.49392 -0.00002 0.00565 0.00224 0.00789 1.50181 D24 0.07200 0.00003 0.00723 0.00218 0.00942 0.08141 D25 -3.02971 0.00004 0.00724 0.00218 0.00942 -3.02029 D26 2.36039 -0.00001 0.00624 0.00219 0.00844 2.36883 D27 -0.74131 0.00001 0.00625 0.00219 0.00844 -0.73287 D28 0.00092 0.00000 -0.00075 0.00019 -0.00056 0.00036 D29 -3.13964 0.00004 0.00018 -0.00061 -0.00043 -3.14007 D30 -2.08321 -0.00014 -0.00257 -0.00032 -0.00289 -2.08610 D31 1.05942 -0.00009 -0.00164 -0.00112 -0.00276 1.05666 D32 1.95841 -0.00008 -0.00187 -0.00004 -0.00192 1.95649 D33 -1.18215 -0.00003 -0.00095 -0.00085 -0.00179 -1.18394 D34 -3.12934 -0.00008 -0.00252 -0.00423 -0.00676 -3.13610 D35 -0.02480 -0.00009 -0.00253 -0.00425 -0.00678 -0.03159 D36 2.97097 0.00001 0.00200 0.00060 0.00260 2.97357 D37 -1.23205 0.00000 0.00199 0.00049 0.00248 -1.22957 D38 0.88673 0.00002 0.00194 0.00065 0.00260 0.88933 D39 0.00871 0.00007 -0.00280 0.00431 0.00151 0.01022 D40 -3.11554 0.00003 -0.00413 0.00390 -0.00023 -3.11577 D41 -3.03044 -0.00006 0.00091 -0.00508 -0.00417 -3.03461 D42 -0.97482 0.00001 0.00103 -0.00456 -0.00353 -0.97835 D43 1.20559 0.00005 0.00145 -0.00467 -0.00323 1.20236 D44 -0.00095 0.00001 0.00078 -0.00020 0.00058 -0.00037 D45 3.13944 -0.00005 -0.00030 0.00073 0.00043 3.13987 D46 -3.09584 0.00002 0.00096 -0.00027 0.00070 -3.09514 D47 0.04454 -0.00003 -0.00011 0.00066 0.00056 0.04510 Item Value Threshold Converged? Maximum Force 0.000439 0.000450 YES RMS Force 0.000109 0.000300 YES Maximum Displacement 0.022848 0.001800 NO RMS Displacement 0.006091 0.001200 NO Predicted change in Energy=-2.750956D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.785436 -1.312553 0.014722 2 6 0 0.704380 -0.692105 0.987291 3 6 0 0.734472 -1.107254 2.432059 4 8 0 -0.164626 -2.131616 2.650097 5 6 0 2.846546 -2.222819 0.588291 6 8 0 2.626585 -3.532421 0.945144 7 6 0 -0.251734 -2.635263 4.012333 8 1 0 -1.127590 -3.290241 3.971309 9 1 0 0.666120 -3.184489 4.246906 10 1 0 -0.393183 -1.804806 4.712554 11 6 0 1.350712 -4.190099 0.798503 12 1 0 1.541027 -5.157154 1.285520 13 1 0 0.561732 -3.638694 1.325004 14 1 0 1.124099 -4.330709 -0.260943 15 6 0 0.598091 -1.861663 -0.765567 16 1 0 0.599927 -2.423201 -1.670172 17 6 0 -0.322889 -1.335462 0.058551 18 1 0 -1.384677 -1.310991 0.132441 19 1 0 2.327113 -0.510512 -0.546800 20 1 0 0.701988 0.422096 0.953514 21 8 0 1.387731 -0.631984 3.325510 22 8 0 3.986333 -1.857515 0.759223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.580990 0.000000 3 C 2.643897 1.503533 0.000000 4 O 3.379173 2.364802 1.380302 0.000000 5 C 1.511132 2.662924 3.017420 3.650551 0.000000 6 O 2.549712 3.429875 3.416495 3.558087 1.375058 7 C 4.677661 3.720336 2.409290 1.454969 4.636110 8 H 5.296371 4.360137 3.256070 2.003824 5.327096 9 H 4.761134 4.103479 2.759211 2.085301 4.366295 10 H 5.201762 4.039844 2.637962 2.100660 5.261191 11 C 3.013896 3.562211 3.542907 3.156264 2.480302 12 H 4.056553 4.552536 4.285647 3.731649 3.286462 13 H 2.936873 2.969308 2.768321 2.134187 2.787082 14 H 3.102035 3.869585 4.218380 3.869235 2.851529 15 C 1.523207 2.109899 3.288243 3.510181 2.649323 16 H 2.340478 3.173281 4.310234 4.397077 3.191881 17 C 2.108905 1.527006 2.608377 2.715698 3.333668 18 H 3.172299 2.340502 3.133775 2.915569 4.352296 19 H 1.118924 2.240462 3.430190 4.365420 2.119018 20 H 2.250378 1.114715 2.127455 3.186041 3.424631 21 O 3.403332 2.436771 1.204526 2.261612 3.485867 22 O 2.386464 3.490188 3.733078 4.569573 1.209041 6 7 8 9 10 6 O 0.000000 7 C 4.300844 0.000000 8 H 4.828059 1.094442 0.000000 9 H 3.855660 1.095048 1.817838 0.000000 10 H 5.128063 1.095435 1.815300 1.800687 0.000000 11 C 1.442878 3.913317 4.125339 3.656693 4.904140 12 H 1.983444 4.124249 4.221414 3.664243 5.169522 13 H 2.102191 2.981667 3.158822 2.958837 3.968691 14 H 2.085515 4.798785 4.905572 4.673786 5.780831 15 C 3.135722 4.914162 5.239924 5.184533 5.567376 16 H 3.489641 5.749883 5.963420 5.966218 6.489058 17 C 3.783130 4.162563 4.447288 4.683946 4.678137 18 H 4.656766 4.253330 4.326711 4.964332 4.712150 19 H 3.383418 5.652495 6.330495 5.734864 6.061024 20 H 4.397994 4.428702 5.122098 4.884176 4.504318 21 O 3.951384 2.678189 3.716211 2.808019 2.543827 22 O 2.165362 5.398965 6.206642 4.994858 5.900150 11 12 13 14 15 11 C 0.000000 12 H 1.099364 0.000000 13 H 1.097151 1.807290 0.000000 14 H 1.092497 1.802329 1.819442 0.000000 15 C 2.904198 3.994540 2.744020 2.574396 0.000000 16 H 3.127293 4.134766 3.232640 2.428841 1.064724 17 C 3.390784 4.425490 2.773325 3.341758 1.343228 18 H 4.026817 4.968129 3.260202 3.945555 2.245224 19 H 4.037643 5.056344 4.050401 4.015328 2.205218 20 H 4.660173 5.651747 4.080159 4.923641 2.860348 21 O 4.364323 4.966107 3.704674 5.158751 4.344255 22 O 3.519800 4.140547 3.901359 3.917883 3.715533 16 17 18 19 20 16 H 0.000000 17 C 2.241260 0.000000 18 H 2.902599 1.064638 0.000000 19 H 2.811319 2.840687 3.857398 0.000000 20 H 3.871674 2.222688 2.834065 2.400360 0.000000 21 O 5.365252 3.754214 4.282872 3.986474 2.684716 22 O 4.205913 4.396916 5.435007 2.504621 4.002662 21 22 21 O 0.000000 22 O 3.852336 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 1.307875 -0.868317 -0.458288 2 6 0 -0.190332 -1.346695 -0.619722 3 6 0 -1.257870 -0.294487 -0.737330 4 8 0 -1.831495 -0.060762 0.496186 5 6 0 1.611784 0.610914 -0.513371 6 8 0 1.373231 1.484908 0.521042 7 6 0 -2.892195 0.934321 0.536911 8 1 0 -3.296658 0.813878 1.546716 9 1 0 -2.454563 1.925948 0.381079 10 1 0 -3.640836 0.718466 -0.233102 11 6 0 0.813053 1.079775 1.787520 12 1 0 0.671567 2.047959 2.288722 13 1 0 -0.148779 0.571016 1.646873 14 1 0 1.532875 0.465382 2.333349 15 6 0 1.286623 -1.631247 0.859910 16 1 0 2.077163 -1.771516 1.559201 17 6 0 0.014084 -2.039716 0.725523 18 1 0 -0.683225 -2.623929 1.278615 19 1 0 1.968485 -1.355077 -1.218979 20 1 0 -0.313947 -2.053516 -1.472782 21 8 0 -1.635877 0.268686 -1.732734 22 8 0 2.110365 1.131431 -1.484071 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2215854 0.8056430 0.7589323 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 437.9496716309 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_Cyclobutene_min_PM6_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.006185 -0.001781 -0.000608 Ang= 0.74 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) = -0.195022881205 A.U. after 10 cycles NFock= 9 Conv=0.93D-08 -V/T= 0.9951 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 -0.000108139 -0.000000281 0.000029229 2 6 0.000078166 -0.000138179 -0.000059855 3 6 -0.000155513 -0.000217080 -0.000098363 4 8 0.000048001 0.000057634 0.000040884 5 6 -0.000041435 -0.000057021 -0.000016061 6 8 0.000003260 0.000071214 -0.000001669 7 6 0.000024944 0.000000607 0.000030772 8 1 -0.000004253 0.000005678 -0.000021557 9 1 -0.000000441 0.000011173 -0.000020420 10 1 -0.000007433 0.000012235 -0.000009612 11 6 0.000025608 -0.000002766 -0.000007982 12 1 0.000014212 0.000022452 -0.000020138 13 1 -0.000000860 0.000024042 -0.000014404 14 1 0.000026813 0.000006475 0.000032103 15 6 -0.000080145 0.000081238 -0.000141950 16 1 0.000083053 0.000000129 0.000107621 17 6 0.000092312 0.000012166 0.000141412 18 1 -0.000011054 -0.000000955 -0.000020129 19 1 -0.000075466 -0.000018008 0.000068920 20 1 0.000049204 0.000106784 -0.000020022 21 8 0.000032337 0.000077437 -0.000007966 22 8 0.000006829 -0.000054975 0.000009187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000217080 RMS 0.000063170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000149338 RMS 0.000042948 Search for a local minimum. Step number 48 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 43 44 45 46 47 48 DE= -4.21D-06 DEPred=-2.75D-06 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 2.63D-02 DXNew= 2.1213D+00 7.8890D-02 Trust test= 1.53D+00 RLast= 2.63D-02 DXMaxT set to 1.26D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 1 1 -1 1 1 0 0 -1 ITU= 0 0 1 1 1 1 1 1 0 0 -1 1 -1 1 1 0 0 0 1 0 ITU= 1 1 0 1 0 0 1 0 Eigenvalues --- 0.00067 0.00313 0.00432 0.00756 0.00849 Eigenvalues --- 0.01092 0.01244 0.01467 0.02238 0.03050 Eigenvalues --- 0.03331 0.03402 0.03743 0.05300 0.05759 Eigenvalues --- 0.06528 0.07203 0.07690 0.09437 0.10196 Eigenvalues --- 0.10349 0.10957 0.11040 0.12268 0.14807 Eigenvalues --- 0.15234 0.15875 0.15940 0.16084 0.16118 Eigenvalues --- 0.16182 0.17965 0.18619 0.19826 0.20875 Eigenvalues --- 0.21415 0.22958 0.23346 0.25092 0.25878 Eigenvalues --- 0.29874 0.30934 0.31797 0.33992 0.36725 Eigenvalues --- 0.37079 0.37153 0.37206 0.37234 0.37288 Eigenvalues --- 0.37432 0.39451 0.39860 0.40653 0.41393 Eigenvalues --- 0.44837 0.60769 0.74025 0.82315 0.90564 En-DIIS/RFO-DIIS IScMMF= 0 using points: 48 47 46 45 44 RFO step: Lambda=-4.67882074D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.97682 0.15463 -0.12582 -0.09217 0.08655 Iteration 1 RMS(Cart)= 0.00127313 RMS(Int)= 0.00000083 Iteration 2 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000062 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98764 -0.00015 -0.00004 -0.00043 -0.00047 2.98717 R2 2.85563 0.00001 0.00012 0.00011 0.00023 2.85585 R3 2.87844 -0.00006 -0.00008 -0.00018 -0.00026 2.87818 R4 2.11446 -0.00008 -0.00017 -0.00017 -0.00034 2.11412 R5 2.84127 -0.00007 0.00012 -0.00011 0.00001 2.84128 R6 2.88562 -0.00009 -0.00023 -0.00024 -0.00047 2.88516 R7 2.10651 0.00011 0.00001 0.00075 0.00075 2.10726 R8 2.60839 -0.00010 -0.00013 -0.00006 -0.00019 2.60820 R9 2.27623 0.00004 0.00001 0.00015 0.00016 2.27639 R10 2.74949 -0.00003 -0.00001 -0.00001 -0.00002 2.74947 R11 2.59848 -0.00013 0.00007 -0.00025 -0.00018 2.59831 R12 2.28476 -0.00001 0.00001 -0.00006 -0.00005 2.28471 R13 2.72664 -0.00008 0.00008 -0.00018 -0.00010 2.72655 R14 2.06820 0.00000 -0.00003 0.00002 -0.00001 2.06818 R15 2.06934 -0.00001 0.00002 -0.00003 -0.00001 2.06933 R16 2.07007 0.00000 0.00001 0.00004 0.00005 2.07012 R17 2.07750 -0.00003 -0.00005 -0.00007 -0.00012 2.07738 R18 2.07331 0.00001 0.00020 0.00005 0.00025 2.07356 R19 2.06452 -0.00004 -0.00017 -0.00012 -0.00029 2.06423 R20 2.01204 -0.00009 0.00003 -0.00032 -0.00029 2.01174 R21 2.53833 -0.00001 0.00004 0.00004 0.00007 2.53841 R22 2.01187 0.00001 -0.00003 0.00003 0.00000 2.01188 A1 2.07494 0.00000 -0.00008 0.00033 0.00025 2.07518 A2 1.49431 0.00002 -0.00001 0.00004 0.00003 1.49434 A3 1.93739 -0.00004 0.00000 -0.00051 -0.00051 1.93688 A4 2.12310 0.00000 0.00026 0.00010 0.00035 2.12345 A5 1.85701 0.00002 -0.00009 -0.00003 -0.00012 1.85689 A6 1.95917 -0.00001 -0.00008 0.00003 -0.00004 1.95913 A7 2.05904 0.00000 0.00038 0.00007 0.00045 2.05949 A8 1.49122 0.00002 0.00003 0.00011 0.00014 1.49136 A9 1.95529 -0.00003 -0.00026 -0.00038 -0.00063 1.95466 A10 2.07324 -0.00001 0.00025 -0.00010 0.00015 2.07339 A11 1.88089 0.00001 -0.00015 0.00002 -0.00013 1.88076 A12 1.98368 0.00001 -0.00022 0.00027 0.00005 1.98373 A13 1.92162 0.00014 0.00047 0.00046 0.00093 1.92255 A14 2.23275 -0.00015 -0.00021 -0.00062 -0.00083 2.23192 A15 2.12812 0.00001 -0.00026 0.00013 -0.00012 2.12800 A16 2.03062 -0.00005 -0.00015 -0.00006 -0.00021 2.03040 A17 2.16503 0.00001 0.00016 0.00002 0.00018 2.16521 A18 2.13369 0.00006 0.00004 0.00028 0.00032 2.13401 A19 1.98436 -0.00007 -0.00021 -0.00028 -0.00049 1.98387 A20 2.15219 -0.00006 0.00014 -0.00014 0.00000 2.15218 A21 1.79259 -0.00003 0.00001 -0.00016 -0.00015 1.79244 A22 1.90075 -0.00002 0.00002 -0.00010 -0.00008 1.90067 A23 1.92174 -0.00001 -0.00004 -0.00002 -0.00006 1.92168 A24 1.95914 0.00002 -0.00002 0.00012 0.00010 1.95924 A25 1.95446 0.00002 0.00002 0.00002 0.00003 1.95449 A26 1.93001 0.00002 0.00001 0.00011 0.00012 1.93013 A27 1.77507 -0.00001 -0.00007 -0.00004 -0.00011 1.77496 A28 1.93696 -0.00001 -0.00025 0.00001 -0.00024 1.93671 A29 1.91839 -0.00003 0.00017 -0.00016 0.00000 1.91839 A30 1.93264 0.00003 0.00022 0.00022 0.00044 1.93308 A31 1.93081 0.00001 -0.00019 -0.00002 -0.00021 1.93061 A32 1.96155 0.00001 0.00010 0.00000 0.00009 1.96164 A33 2.24466 -0.00007 -0.00017 -0.00057 -0.00074 2.24392 A34 1.64983 -0.00003 -0.00004 -0.00006 -0.00010 1.64973 A35 2.38774 0.00010 0.00023 0.00068 0.00091 2.38865 A36 1.64782 -0.00001 0.00003 -0.00010 -0.00007 1.64775 A37 2.23831 0.00002 -0.00007 0.00016 0.00009 2.23840 A38 2.39705 -0.00001 0.00004 -0.00006 -0.00002 2.39703 D1 -0.06411 0.00000 0.00044 -0.00053 -0.00009 -0.06420 D2 -2.16390 0.00000 0.00006 -0.00049 -0.00043 -2.16433 D3 2.13483 -0.00001 0.00032 -0.00080 -0.00048 2.13435 D4 2.09947 0.00001 0.00072 -0.00030 0.00042 2.09988 D5 -0.00032 0.00001 0.00034 -0.00026 0.00007 -0.00024 D6 -1.98477 0.00000 0.00059 -0.00057 0.00002 -1.98475 D7 -2.22593 0.00000 0.00063 -0.00029 0.00034 -2.22559 D8 1.95747 0.00001 0.00025 -0.00025 0.00000 1.95747 D9 -0.02698 -0.00001 0.00050 -0.00056 -0.00005 -0.02703 D10 1.34034 0.00002 0.00139 -0.00278 -0.00139 1.33895 D11 -1.81814 0.00002 0.00121 -0.00183 -0.00061 -1.81876 D12 -0.47023 -0.00001 0.00128 -0.00316 -0.00188 -0.47211 D13 2.65447 0.00000 0.00110 -0.00220 -0.00110 2.65337 D14 -2.74212 -0.00001 0.00125 -0.00326 -0.00201 -2.74413 D15 0.38258 -0.00001 0.00107 -0.00230 -0.00123 0.38135 D16 3.10094 0.00001 -0.00009 0.00155 0.00146 3.10240 D17 0.00036 -0.00001 -0.00038 0.00030 -0.00008 0.00028 D18 -1.06242 0.00002 -0.00012 0.00200 0.00188 -1.06054 D19 2.12018 0.00000 -0.00041 0.00075 0.00034 2.12052 D20 1.16503 0.00004 -0.00008 0.00208 0.00200 1.16703 D21 -1.93555 0.00002 -0.00037 0.00083 0.00046 -1.93509 D22 -1.67968 -0.00003 0.00319 -0.00359 -0.00040 -1.68008 D23 1.50181 0.00000 0.00317 -0.00297 0.00019 1.50200 D24 0.08141 0.00000 0.00363 -0.00346 0.00017 0.08158 D25 -3.02029 0.00002 0.00360 -0.00284 0.00077 -3.01952 D26 2.36883 0.00000 0.00338 -0.00314 0.00023 2.36906 D27 -0.73287 0.00002 0.00336 -0.00252 0.00083 -0.73204 D28 0.00036 -0.00001 -0.00038 0.00030 -0.00008 0.00028 D29 -3.14007 0.00001 -0.00038 0.00112 0.00074 -3.13933 D30 -2.08610 -0.00003 -0.00089 0.00017 -0.00072 -2.08681 D31 1.05666 -0.00001 -0.00088 0.00099 0.00011 1.05677 D32 1.95649 -0.00003 -0.00067 -0.00004 -0.00071 1.95578 D33 -1.18394 -0.00001 -0.00067 0.00078 0.00011 -1.18382 D34 -3.13610 0.00002 -0.00063 0.00140 0.00077 -3.13533 D35 -0.03159 0.00000 -0.00061 0.00081 0.00019 -0.03139 D36 2.97357 0.00000 0.00071 -0.00016 0.00055 2.97412 D37 -1.22957 0.00000 0.00071 -0.00014 0.00056 -1.22901 D38 0.88933 0.00001 0.00071 -0.00008 0.00063 0.88996 D39 0.01022 0.00004 -0.00146 0.00390 0.00244 0.01267 D40 -3.11577 0.00003 -0.00130 0.00301 0.00172 -3.11405 D41 -3.03461 0.00000 0.00165 -0.00175 -0.00011 -3.03472 D42 -0.97835 0.00003 0.00176 -0.00152 0.00023 -0.97812 D43 1.20236 0.00001 0.00183 -0.00164 0.00018 1.20254 D44 -0.00037 0.00001 0.00040 -0.00031 0.00008 -0.00029 D45 3.13987 -0.00001 0.00039 -0.00126 -0.00087 3.13900 D46 -3.09514 0.00000 0.00008 -0.00168 -0.00160 -3.09674 D47 0.04510 -0.00002 0.00007 -0.00263 -0.00255 0.04255 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.004630 0.001800 NO RMS Displacement 0.001273 0.001200 NO Predicted change in Energy=-7.544107D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.785105 -1.312601 0.014657 2 6 0 0.704266 -0.692832 0.987497 3 6 0 0.733972 -1.108361 2.432171 4 8 0 -0.165194 -2.132350 2.651048 5 6 0 2.846612 -2.223142 0.587371 6 8 0 2.626810 -3.532465 0.944985 7 6 0 -0.252261 -2.634533 4.013817 8 1 0 -1.127831 -3.289912 3.973234 9 1 0 0.665838 -3.183059 4.249046 10 1 0 -0.394258 -1.803314 4.713063 11 6 0 1.351420 -4.190765 0.797433 12 1 0 1.541724 -5.157311 1.285319 13 1 0 0.561661 -3.638898 1.322554 14 1 0 1.126172 -4.332451 -0.262004 15 6 0 0.597849 -1.860798 -0.766138 16 1 0 0.600516 -2.422506 -1.670452 17 6 0 -0.323047 -1.335129 0.058477 18 1 0 -1.384845 -1.309999 0.132034 19 1 0 2.326539 -0.509944 -0.545860 20 1 0 0.702604 0.421781 0.954132 21 8 0 1.387328 -0.632539 3.325372 22 8 0 3.986614 -1.858329 0.757734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.580742 0.000000 3 C 2.644043 1.503539 0.000000 4 O 3.380268 2.365497 1.380202 0.000000 5 C 1.511252 2.663005 3.018157 3.652121 0.000000 6 O 2.549858 3.429504 3.416260 3.558969 1.374965 7 C 4.678851 3.720720 2.409037 1.454959 4.638188 8 H 5.297668 4.360737 3.255818 2.003695 5.329002 9 H 4.762501 4.103706 2.758631 2.085234 4.368647 10 H 5.202445 4.039773 2.637865 2.100628 5.263158 11 C 3.014075 3.562368 3.543278 3.158018 2.480174 12 H 4.056552 4.552099 4.285059 3.732182 3.286216 13 H 2.935825 2.968485 2.768494 2.136096 2.786729 14 H 3.103261 3.871186 4.219852 3.872202 2.851409 15 C 1.523069 2.109669 3.288444 3.511857 2.649568 16 H 2.339815 3.172890 4.310023 4.398394 3.190996 17 C 2.108728 1.526760 2.608281 2.716966 3.333922 18 H 3.172124 2.340320 3.133795 2.917060 4.352745 19 H 1.118744 2.239732 3.429729 4.365909 2.118900 20 H 2.250000 1.115114 2.127655 3.186877 3.424456 21 O 3.403166 2.436363 1.204612 2.261519 3.486571 22 O 2.386760 3.490700 3.734417 4.571350 1.209015 6 7 8 9 10 6 O 0.000000 7 C 4.302681 0.000000 8 H 4.829747 1.094436 0.000000 9 H 3.858019 1.095043 1.817893 0.000000 10 H 5.129837 1.095460 1.815338 1.800781 0.000000 11 C 1.442827 3.916474 4.128429 3.660481 4.907083 12 H 1.983271 4.126439 4.223576 3.667223 5.171727 13 H 2.102077 2.985652 3.162638 2.963612 3.972242 14 H 2.085358 4.802671 4.909649 4.677882 5.784422 15 C 3.136733 4.916230 5.242326 5.187009 5.568592 16 H 3.489755 5.751791 5.965800 5.968514 6.490165 17 C 3.783628 4.163913 4.449065 4.685467 4.678615 18 H 4.657641 4.255040 4.329079 4.966229 4.712796 19 H 3.383551 5.652852 6.331122 5.735381 6.060678 20 H 4.397581 4.428825 5.122708 4.883920 4.503744 21 O 3.951219 2.677721 3.715828 2.806933 2.543708 22 O 2.164916 5.401170 6.208576 4.997171 5.902516 11 12 13 14 15 11 C 0.000000 12 H 1.099300 0.000000 13 H 1.097281 1.807620 0.000000 14 H 1.092346 1.802023 1.819481 0.000000 15 C 2.905403 3.995794 2.743279 2.577274 0.000000 16 H 3.127468 4.135410 3.230976 2.430623 1.064569 17 C 3.391836 4.426239 2.772715 3.344680 1.343268 18 H 4.028487 4.969576 3.260367 3.949137 2.245255 19 H 4.037789 5.056399 4.049212 4.016593 2.204926 20 H 4.660589 5.651555 4.079794 4.925558 2.860152 21 O 4.364944 4.965805 3.705564 5.160118 4.344232 22 O 3.519387 4.139941 3.901250 3.917049 3.715632 16 17 18 19 20 16 H 0.000000 17 C 2.241552 0.000000 18 H 2.903152 1.064639 0.000000 19 H 2.811006 2.840151 3.856682 0.000000 20 H 3.871542 2.222811 2.834140 2.399011 0.000000 21 O 5.364822 3.753880 4.282674 3.985421 2.683880 22 O 4.204764 4.397258 5.435507 2.504666 4.002774 21 22 21 O 0.000000 22 O 3.853780 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 1.307655 -0.868649 -0.458131 2 6 0 -0.190546 -1.346436 -0.618932 3 6 0 -1.258232 -0.294339 -0.736262 4 8 0 -1.832501 -0.060023 0.496730 5 6 0 1.612465 0.610508 -0.513507 6 8 0 1.373440 1.485180 0.520100 7 6 0 -2.893820 0.934449 0.535899 8 1 0 -3.298307 0.814991 1.545805 9 1 0 -2.456696 1.926098 0.378814 10 1 0 -3.642185 0.716997 -0.233969 11 6 0 0.814485 1.080635 1.787248 12 1 0 0.672257 2.049135 2.287488 13 1 0 -0.146783 0.570324 1.647347 14 1 0 1.535330 0.467903 2.333289 15 6 0 1.286880 -1.631911 0.859723 16 1 0 2.077782 -1.771179 1.558569 17 6 0 0.014070 -2.039821 0.725815 18 1 0 -0.683000 -2.624455 1.278765 19 1 0 1.967187 -1.355628 -1.219351 20 1 0 -0.314164 -2.053167 -1.472587 21 8 0 -1.636168 0.268061 -1.732235 22 8 0 2.111583 1.130827 -1.484006 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2217607 0.8052786 0.7584555 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 437.9207991272 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_Cyclobutene_min_PM6_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000154 -0.000027 0.000041 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) = -0.195023463263 A.U. after 10 cycles NFock= 9 Conv=0.47D-08 -V/T= 0.9951 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 0.000088696 -0.000058712 0.000109897 2 6 0.000052205 0.000055350 0.000094374 3 6 -0.000072343 -0.000075947 -0.000044260 4 8 0.000049704 0.000062184 -0.000061259 5 6 -0.000090251 -0.000017051 0.000000247 6 8 -0.000040569 -0.000002617 -0.000023742 7 6 0.000018436 -0.000008764 0.000038733 8 1 -0.000005702 -0.000003335 -0.000011569 9 1 -0.000002806 0.000006336 -0.000005183 10 1 -0.000001684 -0.000001788 -0.000011754 11 6 -0.000026929 0.000067503 0.000072370 12 1 -0.000010012 -0.000004910 0.000016322 13 1 0.000028013 -0.000036238 -0.000028864 14 1 0.000000788 0.000020305 -0.000043969 15 6 -0.000085612 -0.000041536 -0.000052912 16 1 0.000009618 -0.000001539 0.000017948 17 6 0.000017017 -0.000007734 -0.000008227 18 1 -0.000015212 -0.000023912 -0.000012873 19 1 0.000001172 0.000036901 -0.000009549 20 1 0.000015159 -0.000048943 0.000016427 21 8 0.000013029 0.000029481 -0.000030411 22 8 0.000057282 0.000054967 -0.000021747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109897 RMS 0.000042110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000141392 RMS 0.000035368 Search for a local minimum. Step number 49 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 43 44 45 46 47 48 49 DE= -5.82D-07 DEPred=-7.54D-07 R= 7.72D-01 Trust test= 7.72D-01 RLast= 7.31D-03 DXMaxT set to 1.26D+00 ITU= 0 1 1 1 1 1 1 1 1 1 0 1 1 1 1 -1 1 1 0 0 ITU= -1 0 0 1 1 1 1 1 1 0 0 -1 1 -1 1 1 0 0 0 1 ITU= 0 1 1 0 1 0 0 1 0 Eigenvalues --- 0.00069 0.00274 0.00441 0.00717 0.00853 Eigenvalues --- 0.01068 0.01231 0.01494 0.02297 0.03041 Eigenvalues --- 0.03321 0.03385 0.03783 0.05311 0.05741 Eigenvalues --- 0.06640 0.07042 0.08017 0.09394 0.10197 Eigenvalues --- 0.10360 0.11024 0.11038 0.12787 0.14729 Eigenvalues --- 0.15167 0.15842 0.15937 0.16088 0.16140 Eigenvalues --- 0.16225 0.17936 0.19584 0.20067 0.20903 Eigenvalues --- 0.21773 0.22881 0.23115 0.25207 0.25756 Eigenvalues --- 0.30135 0.30915 0.32395 0.33992 0.37053 Eigenvalues --- 0.37103 0.37186 0.37198 0.37232 0.37337 Eigenvalues --- 0.37428 0.39477 0.40588 0.40731 0.42832 Eigenvalues --- 0.44763 0.61294 0.76500 0.84626 0.90586 En-DIIS/RFO-DIIS IScMMF= 0 using points: 49 48 47 46 45 RFO step: Lambda=-1.72326175D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.82869 0.24508 -0.10152 0.00218 0.02557 Iteration 1 RMS(Cart)= 0.00141816 RMS(Int)= 0.00000113 Iteration 2 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98717 -0.00005 0.00001 0.00002 0.00003 2.98720 R2 2.85585 -0.00012 -0.00008 -0.00009 -0.00017 2.85568 R3 2.87818 0.00006 0.00007 0.00012 0.00019 2.87837 R4 2.11412 0.00003 0.00024 -0.00001 0.00023 2.11435 R5 2.84128 -0.00012 -0.00007 -0.00005 -0.00012 2.84116 R6 2.88516 0.00005 0.00009 0.00001 0.00010 2.88526 R7 2.10726 -0.00005 -0.00012 -0.00009 -0.00021 2.10705 R8 2.60820 -0.00009 -0.00002 -0.00020 -0.00022 2.60798 R9 2.27639 0.00000 0.00001 -0.00001 0.00000 2.27638 R10 2.74947 0.00001 0.00003 0.00002 0.00005 2.74952 R11 2.59831 -0.00004 0.00004 -0.00004 0.00001 2.59831 R12 2.28471 0.00007 0.00004 0.00004 0.00009 2.28480 R13 2.72655 -0.00002 0.00002 -0.00002 0.00001 2.72656 R14 2.06818 0.00001 0.00001 0.00002 0.00002 2.06821 R15 2.06933 -0.00001 0.00000 -0.00001 -0.00001 2.06932 R16 2.07012 -0.00001 0.00000 -0.00001 -0.00001 2.07011 R17 2.07738 0.00001 0.00000 0.00000 0.00000 2.07738 R18 2.07356 -0.00005 0.00000 -0.00007 -0.00007 2.07349 R19 2.06423 0.00004 0.00000 0.00005 0.00005 2.06429 R20 2.01174 -0.00001 0.00004 -0.00004 0.00000 2.01174 R21 2.53841 -0.00002 -0.00003 -0.00002 -0.00004 2.53836 R22 2.01188 0.00001 0.00000 0.00002 0.00003 2.01190 A1 2.07518 -0.00002 -0.00007 0.00007 0.00000 2.07519 A2 1.49434 0.00001 0.00002 0.00000 0.00002 1.49436 A3 1.93688 0.00000 0.00004 -0.00019 -0.00015 1.93673 A4 2.12345 -0.00002 0.00009 -0.00013 -0.00004 2.12341 A5 1.85689 0.00003 -0.00001 0.00014 0.00013 1.85702 A6 1.95913 0.00000 -0.00007 0.00006 -0.00001 1.95912 A7 2.05949 -0.00002 0.00002 0.00003 0.00005 2.05954 A8 1.49136 0.00000 -0.00003 -0.00001 -0.00004 1.49132 A9 1.95466 0.00001 0.00005 -0.00009 -0.00004 1.95461 A10 2.07339 -0.00001 -0.00013 0.00006 -0.00007 2.07331 A11 1.88076 0.00001 0.00000 -0.00007 -0.00007 1.88069 A12 1.98373 0.00001 0.00010 0.00009 0.00020 1.98392 A13 1.92255 -0.00003 0.00002 0.00017 0.00019 1.92274 A14 2.23192 -0.00004 -0.00002 -0.00027 -0.00029 2.23163 A15 2.12800 0.00006 0.00000 0.00009 0.00010 2.12809 A16 2.03040 0.00000 0.00004 -0.00008 -0.00004 2.03036 A17 2.16521 -0.00014 -0.00004 -0.00003 -0.00008 2.16513 A18 2.13401 0.00002 -0.00003 -0.00005 -0.00008 2.13393 A19 1.98387 0.00012 0.00006 0.00009 0.00015 1.98402 A20 2.15218 -0.00013 0.00005 -0.00008 -0.00002 2.15216 A21 1.79244 -0.00002 0.00000 -0.00008 -0.00008 1.79236 A22 1.90067 0.00000 0.00003 -0.00004 -0.00002 1.90065 A23 1.92168 -0.00001 0.00000 -0.00007 -0.00007 1.92161 A24 1.95924 0.00001 -0.00002 0.00007 0.00005 1.95929 A25 1.95449 0.00001 0.00000 0.00004 0.00004 1.95454 A26 1.93013 0.00001 0.00000 0.00006 0.00006 1.93019 A27 1.77496 0.00002 0.00004 0.00001 0.00005 1.77501 A28 1.93671 0.00002 0.00010 0.00002 0.00012 1.93684 A29 1.91839 -0.00004 -0.00012 0.00000 -0.00012 1.91827 A30 1.93308 -0.00001 -0.00004 0.00001 -0.00003 1.93304 A31 1.93061 0.00002 0.00002 0.00003 0.00004 1.93065 A32 1.96164 -0.00001 0.00001 -0.00006 -0.00005 1.96159 A33 2.24392 0.00000 0.00000 -0.00013 -0.00013 2.24379 A34 1.64973 -0.00002 -0.00002 -0.00004 -0.00006 1.64966 A35 2.38865 0.00002 0.00001 0.00019 0.00020 2.38885 A36 1.64775 0.00001 0.00003 0.00005 0.00008 1.64784 A37 2.23840 0.00002 0.00001 0.00011 0.00011 2.23851 A38 2.39703 -0.00003 -0.00004 -0.00016 -0.00020 2.39684 D1 -0.06420 0.00001 -0.00028 0.00034 0.00006 -0.06414 D2 -2.16433 0.00003 -0.00012 0.00027 0.00015 -2.16417 D3 2.13435 0.00001 -0.00022 0.00018 -0.00004 2.13431 D4 2.09988 -0.00002 -0.00018 0.00021 0.00003 2.09991 D5 -0.00024 0.00000 -0.00001 0.00014 0.00013 -0.00012 D6 -1.98475 -0.00002 -0.00011 0.00005 -0.00007 -1.98482 D7 -2.22559 -0.00001 -0.00024 0.00026 0.00001 -2.22557 D8 1.95747 0.00001 -0.00008 0.00019 0.00011 1.95758 D9 -0.02703 -0.00001 -0.00018 0.00009 -0.00008 -0.02712 D10 1.33895 -0.00002 0.00116 -0.00070 0.00046 1.33940 D11 -1.81876 -0.00002 0.00090 -0.00064 0.00026 -1.81849 D12 -0.47211 -0.00001 0.00111 -0.00066 0.00045 -0.47166 D13 2.65337 -0.00001 0.00086 -0.00060 0.00026 2.65363 D14 -2.74413 -0.00002 0.00115 -0.00078 0.00037 -2.74376 D15 0.38135 -0.00002 0.00089 -0.00072 0.00017 0.38152 D16 3.10240 0.00001 -0.00015 0.00016 0.00002 3.10242 D17 0.00028 0.00000 0.00002 -0.00016 -0.00014 0.00014 D18 -1.06054 -0.00001 -0.00019 0.00021 0.00002 -1.06052 D19 2.12052 -0.00002 -0.00003 -0.00011 -0.00014 2.12038 D20 1.16703 0.00001 -0.00019 0.00036 0.00017 1.16720 D21 -1.93509 -0.00001 -0.00003 0.00004 0.00001 -1.93508 D22 -1.68008 0.00002 0.00122 0.00099 0.00221 -1.67787 D23 1.50200 0.00001 0.00115 0.00112 0.00227 1.50427 D24 0.08158 0.00001 0.00110 0.00104 0.00215 0.08373 D25 -3.01952 -0.00001 0.00104 0.00117 0.00220 -3.01732 D26 2.36906 0.00002 0.00113 0.00116 0.00230 2.37136 D27 -0.73204 0.00001 0.00107 0.00128 0.00235 -0.72969 D28 0.00028 0.00000 0.00002 -0.00016 -0.00014 0.00014 D29 -3.13933 -0.00001 -0.00010 -0.00057 -0.00067 -3.14000 D30 -2.08681 0.00002 0.00004 -0.00020 -0.00016 -2.08697 D31 1.05677 0.00001 -0.00007 -0.00062 -0.00069 1.05608 D32 1.95578 0.00001 0.00006 -0.00025 -0.00019 1.95559 D33 -1.18382 0.00000 -0.00005 -0.00067 -0.00072 -1.18454 D34 -3.13533 -0.00001 -0.00081 0.00027 -0.00054 -3.13587 D35 -0.03139 0.00000 -0.00075 0.00015 -0.00060 -0.03199 D36 2.97412 0.00000 0.00027 0.00035 0.00062 2.97474 D37 -1.22901 0.00000 0.00025 0.00038 0.00063 -1.22838 D38 0.88996 0.00001 0.00027 0.00038 0.00065 0.89060 D39 0.01267 -0.00001 -0.00141 0.00109 -0.00032 0.01235 D40 -3.11405 -0.00001 -0.00118 0.00104 -0.00014 -3.11419 D41 -3.03472 0.00000 0.00120 -0.00093 0.00027 -3.03445 D42 -0.97812 0.00001 0.00121 -0.00090 0.00031 -0.97781 D43 1.20254 -0.00001 0.00121 -0.00096 0.00024 1.20279 D44 -0.00029 0.00000 -0.00002 0.00016 0.00015 -0.00014 D45 3.13900 0.00001 0.00012 0.00064 0.00076 3.13976 D46 -3.09674 -0.00001 0.00017 -0.00019 -0.00002 -3.09677 D47 0.04255 0.00000 0.00030 0.00029 0.00059 0.04313 Item Value Threshold Converged? Maximum Force 0.000141 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.005762 0.001800 NO RMS Displacement 0.001418 0.001200 NO Predicted change in Energy=-1.646621D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.785256 -1.312797 0.014985 2 6 0 0.704313 -0.692399 0.987337 3 6 0 0.733382 -1.107479 2.432089 4 8 0 -0.164014 -2.132935 2.650620 5 6 0 2.846182 -2.223534 0.588222 6 8 0 2.625816 -3.532840 0.945563 7 6 0 -0.250748 -2.635170 4.013418 8 1 0 -1.124782 -3.292581 3.972291 9 1 0 0.668489 -3.181515 4.249260 10 1 0 -0.395136 -1.804160 4.712412 11 6 0 1.350229 -4.190650 0.797493 12 1 0 1.539887 -5.157249 1.285525 13 1 0 0.560385 -3.638521 1.322128 14 1 0 1.125492 -4.332251 -0.262094 15 6 0 0.597998 -1.860834 -0.766117 16 1 0 0.600920 -2.422779 -1.670281 17 6 0 -0.322915 -1.334782 0.058196 18 1 0 -1.384740 -1.309899 0.131637 19 1 0 2.327099 -0.510269 -0.545562 20 1 0 0.703130 0.422094 0.953707 21 8 0 1.385132 -0.629989 3.325572 22 8 0 3.986220 -1.858914 0.759090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.580760 0.000000 3 C 2.644047 1.503477 0.000000 4 O 3.379179 2.365512 1.380086 0.000000 5 C 1.511161 2.662944 3.018169 3.650065 0.000000 6 O 2.549727 3.429581 3.416642 3.556699 1.374968 7 C 4.677761 3.720708 2.408932 1.454985 4.635988 8 H 5.296049 4.360789 3.255713 2.003663 5.325724 9 H 4.761130 4.103306 2.758251 2.085241 4.366150 10 H 5.202054 4.039924 2.637952 2.100594 5.262220 11 C 3.013902 3.562444 3.543776 3.156137 2.480164 12 H 4.056389 4.552141 4.285522 3.730045 3.286232 13 H 2.935630 2.968575 2.769137 2.134581 2.786695 14 H 3.103089 3.871304 4.220371 3.870881 2.851402 15 C 1.523170 2.109774 3.288525 3.511239 2.649550 16 H 2.339836 3.172986 4.310104 4.397649 3.190883 17 C 2.108728 1.526812 2.608217 2.717160 3.333764 18 H 3.172143 2.340443 3.133608 2.917677 4.352459 19 H 1.118864 2.239729 3.429723 4.365119 2.119007 20 H 2.249898 1.115000 2.127468 3.187417 3.424266 21 O 3.403867 2.436134 1.204610 2.261473 3.488142 22 O 2.386667 3.490526 3.734238 4.569181 1.209062 6 7 8 9 10 6 O 0.000000 7 C 4.300252 0.000000 8 H 4.825535 1.094448 0.000000 9 H 3.856031 1.095039 1.817929 0.000000 10 H 5.128708 1.095454 1.815368 1.800809 0.000000 11 C 1.442831 3.914693 4.124506 3.660303 4.905938 12 H 1.983311 4.124155 4.218549 3.666958 5.170211 13 H 2.102135 2.984576 3.159561 2.964565 3.971389 14 H 2.085297 4.801471 4.906594 4.678179 5.783534 15 C 3.136479 4.915681 5.241219 5.186827 5.568107 16 H 3.489280 5.751076 5.964329 5.968350 6.489498 17 C 3.783371 4.164132 4.449281 4.685970 4.678382 18 H 4.657092 4.255644 4.330038 4.967244 4.712443 19 H 3.383581 5.651973 6.329908 5.733834 6.060611 20 H 4.397533 4.429286 5.123663 4.883427 4.504471 21 O 3.953515 2.677683 3.715819 2.806610 2.543887 22 O 2.165064 5.398622 6.205031 4.993786 5.901529 11 12 13 14 15 11 C 0.000000 12 H 1.099300 0.000000 13 H 1.097242 1.807567 0.000000 14 H 1.092374 1.802074 1.819441 0.000000 15 C 2.904956 3.995340 2.742691 2.576857 0.000000 16 H 3.126777 4.134704 3.230198 2.429866 1.064567 17 C 3.391453 4.425791 2.772175 3.344442 1.343244 18 H 4.027672 4.968602 3.259335 3.948532 2.245160 19 H 4.037731 5.056383 4.049136 4.016436 2.205098 20 H 4.660531 5.651490 4.079792 4.925480 2.860176 21 O 4.367002 4.968081 3.707460 5.161928 4.344707 22 O 3.519506 4.140133 3.901328 3.917139 3.715684 16 17 18 19 20 16 H 0.000000 17 C 2.241616 0.000000 18 H 2.903146 1.064653 0.000000 19 H 2.811117 2.840232 3.856910 0.000000 20 H 3.871571 2.222908 2.834572 2.398830 0.000000 21 O 5.365410 3.753652 4.282020 3.985889 2.682862 22 O 4.204764 4.397114 5.435286 2.504724 4.002444 21 22 21 O 0.000000 22 O 3.855223 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 1.307566 -0.869176 -0.456795 2 6 0 -0.190452 -1.348179 -0.615848 3 6 0 -1.258791 -0.297052 -0.735125 4 8 0 -1.830831 -0.058053 0.497874 5 6 0 1.611493 0.609937 -0.515618 6 8 0 1.372879 1.486618 0.516385 7 6 0 -2.892021 0.936669 0.535090 8 1 0 -3.294290 0.821476 1.546389 9 1 0 -2.455163 1.927597 0.372835 10 1 0 -3.642022 0.715916 -0.232234 11 6 0 0.814920 1.084414 1.784721 12 1 0 0.672411 2.053857 2.283051 13 1 0 -0.146092 0.573218 1.646607 14 1 0 1.536544 0.473225 2.331519 15 6 0 1.287840 -1.629502 0.862888 16 1 0 2.079224 -1.766637 1.561606 17 6 0 0.015161 -2.038243 0.730515 18 1 0 -0.681432 -2.621511 1.285530 19 1 0 1.966979 -1.357654 -1.217335 20 1 0 -0.313999 -2.056786 -1.467810 21 8 0 -1.638758 0.261099 -1.732711 22 8 0 2.109654 1.128347 -1.487687 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2214464 0.8054752 0.7587388 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 437.9351632097 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_Cyclobutene_min_PM6_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001233 -0.000300 -0.000115 Ang= 0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.195023654717 A.U. after 9 cycles NFock= 8 Conv=0.61D-08 -V/T= 0.9951 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 0.000035723 0.000008383 0.000043301 2 6 0.000028166 -0.000017173 0.000018951 3 6 -0.000037118 -0.000031635 -0.000040856 4 8 0.000008739 0.000017148 -0.000035714 5 6 -0.000018855 -0.000016337 -0.000001663 6 8 -0.000009903 0.000015743 -0.000008641 7 6 0.000000979 -0.000011149 0.000029552 8 1 -0.000000207 -0.000001670 -0.000004097 9 1 -0.000002133 0.000003188 -0.000001279 10 1 -0.000001600 -0.000002773 -0.000007225 11 6 -0.000012519 0.000044060 0.000036980 12 1 -0.000004705 -0.000001935 0.000013288 13 1 0.000020998 -0.000024712 -0.000015734 14 1 0.000001208 0.000011581 -0.000032517 15 6 -0.000010061 -0.000019206 -0.000023505 16 1 -0.000000371 0.000004469 0.000017860 17 6 0.000003000 -0.000009253 0.000013493 18 1 -0.000008871 0.000002260 -0.000013531 19 1 -0.000020470 -0.000012856 0.000014717 20 1 0.000002896 0.000005002 0.000000269 21 8 0.000033979 0.000029633 0.000010769 22 8 -0.000008876 0.000007233 -0.000014421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044060 RMS 0.000019027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070792 RMS 0.000016711 Search for a local minimum. Step number 50 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 43 44 45 46 47 48 49 50 DE= -1.91D-07 DEPred=-1.65D-07 R= 1.16D+00 Trust test= 1.16D+00 RLast= 6.04D-03 DXMaxT set to 1.26D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 0 1 1 1 1 -1 1 1 0 ITU= 0 -1 0 0 1 1 1 1 1 1 0 0 -1 1 -1 1 1 0 0 0 ITU= 1 0 1 1 0 1 0 0 1 0 Eigenvalues --- 0.00073 0.00280 0.00489 0.00712 0.00846 Eigenvalues --- 0.01066 0.01204 0.01522 0.02288 0.03020 Eigenvalues --- 0.03328 0.03420 0.03799 0.05356 0.05768 Eigenvalues --- 0.06663 0.07134 0.08142 0.09262 0.10197 Eigenvalues --- 0.10361 0.11019 0.11063 0.12819 0.14524 Eigenvalues --- 0.15135 0.15897 0.15932 0.16106 0.16129 Eigenvalues --- 0.16159 0.17815 0.19150 0.20452 0.20820 Eigenvalues --- 0.22612 0.22890 0.23486 0.25269 0.25853 Eigenvalues --- 0.29990 0.30914 0.32613 0.33818 0.36482 Eigenvalues --- 0.37099 0.37132 0.37217 0.37229 0.37257 Eigenvalues --- 0.37433 0.39615 0.40382 0.40726 0.42197 Eigenvalues --- 0.44214 0.60140 0.65685 0.81517 0.92011 En-DIIS/RFO-DIIS IScMMF= 0 using points: 50 49 48 47 46 RFO step: Lambda=-4.63682600D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.34202 -0.25957 -0.11783 0.02014 0.01524 Iteration 1 RMS(Cart)= 0.00054801 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98720 -0.00004 -0.00002 -0.00022 -0.00024 2.98697 R2 2.85568 -0.00005 -0.00003 -0.00014 -0.00017 2.85551 R3 2.87837 0.00001 0.00004 -0.00002 0.00002 2.87839 R4 2.11435 -0.00003 0.00002 -0.00017 -0.00015 2.11420 R5 2.84116 -0.00005 -0.00002 -0.00011 -0.00013 2.84103 R6 2.88526 0.00001 0.00001 -0.00001 0.00001 2.88526 R7 2.10705 0.00000 -0.00001 -0.00002 -0.00003 2.10701 R8 2.60798 -0.00001 -0.00009 -0.00003 -0.00012 2.60787 R9 2.27638 0.00004 0.00001 0.00010 0.00011 2.27649 R10 2.74952 0.00002 0.00001 0.00008 0.00009 2.74961 R11 2.59831 -0.00004 -0.00003 -0.00001 -0.00005 2.59827 R12 2.28480 -0.00001 0.00002 0.00001 0.00003 2.28482 R13 2.72656 -0.00002 -0.00002 -0.00001 -0.00003 2.72652 R14 2.06821 0.00000 0.00001 0.00001 0.00002 2.06823 R15 2.06932 0.00000 -0.00001 -0.00001 -0.00002 2.06931 R16 2.07011 -0.00001 -0.00001 -0.00002 -0.00002 2.07009 R17 2.07738 0.00001 0.00000 0.00002 0.00002 2.07739 R18 2.07349 -0.00004 -0.00006 -0.00007 -0.00013 2.07336 R19 2.06429 0.00003 0.00004 0.00007 0.00011 2.06439 R20 2.01174 -0.00002 -0.00005 0.00001 -0.00004 2.01170 R21 2.53836 -0.00001 -0.00001 0.00003 0.00002 2.53839 R22 2.01190 0.00001 0.00001 0.00002 0.00003 2.01193 A1 2.07519 0.00000 0.00003 0.00012 0.00015 2.07533 A2 1.49436 0.00001 0.00001 0.00005 0.00005 1.49442 A3 1.93673 0.00000 -0.00012 -0.00008 -0.00020 1.93653 A4 2.12341 -0.00001 0.00004 -0.00006 -0.00002 2.12339 A5 1.85702 0.00001 0.00002 0.00014 0.00016 1.85718 A6 1.95912 0.00000 0.00001 -0.00021 -0.00020 1.95892 A7 2.05954 -0.00001 -0.00004 0.00007 0.00004 2.05958 A8 1.49132 0.00001 0.00000 0.00004 0.00004 1.49136 A9 1.95461 0.00000 0.00000 -0.00003 -0.00003 1.95458 A10 2.07331 -0.00001 -0.00010 0.00005 -0.00005 2.07326 A11 1.88069 0.00001 0.00000 -0.00004 -0.00004 1.88065 A12 1.98392 0.00000 0.00014 -0.00008 0.00006 1.98398 A13 1.92274 -0.00002 0.00006 -0.00001 0.00006 1.92280 A14 2.23163 -0.00002 -0.00013 -0.00011 -0.00024 2.23139 A15 2.12809 0.00004 0.00006 0.00013 0.00020 2.12829 A16 2.03036 0.00002 -0.00002 0.00010 0.00008 2.03044 A17 2.16513 -0.00005 -0.00003 -0.00006 -0.00009 2.16504 A18 2.13393 0.00001 -0.00002 0.00005 0.00003 2.13396 A19 1.98402 0.00004 0.00005 0.00001 0.00006 1.98408 A20 2.15216 -0.00007 -0.00004 0.00002 -0.00002 2.15214 A21 1.79236 -0.00001 -0.00005 -0.00002 -0.00007 1.79229 A22 1.90065 0.00000 -0.00001 0.00000 -0.00001 1.90064 A23 1.92161 0.00000 -0.00004 -0.00001 -0.00005 1.92156 A24 1.95929 0.00000 0.00003 0.00001 0.00004 1.95933 A25 1.95454 0.00000 0.00002 0.00001 0.00003 1.95456 A26 1.93019 0.00000 0.00004 0.00002 0.00005 1.93024 A27 1.77501 0.00001 0.00003 -0.00001 0.00002 1.77503 A28 1.93684 0.00001 0.00011 0.00004 0.00014 1.93698 A29 1.91827 -0.00002 -0.00011 0.00000 -0.00011 1.91816 A30 1.93304 -0.00001 -0.00004 -0.00007 -0.00010 1.93294 A31 1.93065 0.00001 0.00005 0.00004 0.00009 1.93074 A32 1.96159 0.00000 -0.00003 0.00000 -0.00003 1.96156 A33 2.24379 0.00000 -0.00005 0.00007 0.00002 2.24382 A34 1.64966 -0.00001 -0.00002 -0.00004 -0.00006 1.64960 A35 2.38885 0.00000 0.00008 -0.00003 0.00004 2.38889 A36 1.64784 -0.00001 0.00001 -0.00004 -0.00003 1.64780 A37 2.23851 0.00001 0.00007 0.00006 0.00013 2.23865 A38 2.39684 -0.00001 -0.00008 -0.00002 -0.00010 2.39673 D1 -0.06414 0.00001 -0.00019 0.00000 -0.00019 -0.06434 D2 -2.16417 0.00001 -0.00007 -0.00010 -0.00017 -2.16434 D3 2.13431 0.00001 -0.00022 -0.00002 -0.00025 2.13407 D4 2.09991 -0.00001 -0.00013 -0.00001 -0.00015 2.09976 D5 -0.00012 0.00000 -0.00001 -0.00011 -0.00012 -0.00024 D6 -1.98482 0.00000 -0.00017 -0.00003 -0.00020 -1.98502 D7 -2.22557 0.00000 -0.00013 -0.00022 -0.00036 -2.22593 D8 1.95758 0.00000 -0.00001 -0.00032 -0.00033 1.95725 D9 -0.02712 0.00000 -0.00017 -0.00024 -0.00041 -0.02752 D10 1.33940 -0.00001 0.00031 -0.00085 -0.00054 1.33886 D11 -1.81849 -0.00001 0.00018 -0.00072 -0.00054 -1.81904 D12 -0.47166 0.00000 0.00025 -0.00096 -0.00071 -0.47237 D13 2.65363 0.00000 0.00012 -0.00083 -0.00071 2.65291 D14 -2.74376 0.00000 0.00019 -0.00075 -0.00056 -2.74433 D15 0.38152 0.00000 0.00006 -0.00062 -0.00056 0.38096 D16 3.10242 0.00000 0.00020 0.00013 0.00033 3.10275 D17 0.00014 0.00000 0.00002 0.00012 0.00014 0.00027 D18 -1.06052 0.00000 0.00025 0.00029 0.00054 -1.05998 D19 2.12038 0.00000 0.00006 0.00028 0.00034 2.12073 D20 1.16720 0.00000 0.00032 0.00022 0.00054 1.16774 D21 -1.93508 0.00000 0.00014 0.00021 0.00035 -1.93474 D22 -1.67787 0.00001 0.00073 -0.00019 0.00054 -1.67733 D23 1.50427 0.00000 0.00081 -0.00058 0.00023 1.50450 D24 0.08373 0.00000 0.00064 -0.00006 0.00058 0.08431 D25 -3.01732 0.00000 0.00072 -0.00045 0.00027 -3.01705 D26 2.37136 0.00001 0.00077 -0.00018 0.00059 2.37195 D27 -0.72969 0.00000 0.00084 -0.00057 0.00028 -0.72941 D28 0.00014 0.00000 0.00002 0.00012 0.00014 0.00027 D29 -3.14000 0.00000 -0.00008 0.00077 0.00069 -3.13931 D30 -2.08697 0.00001 0.00008 0.00000 0.00008 -2.08689 D31 1.05608 0.00001 -0.00001 0.00065 0.00064 1.05672 D32 1.95559 0.00000 0.00002 0.00010 0.00013 1.95572 D33 -1.18454 0.00000 -0.00007 0.00075 0.00068 -1.18386 D34 -3.13587 0.00000 0.00014 -0.00057 -0.00043 -3.13630 D35 -0.03199 0.00000 0.00006 -0.00022 -0.00016 -0.03215 D36 2.97474 0.00000 0.00024 0.00028 0.00051 2.97525 D37 -1.22838 0.00000 0.00024 0.00027 0.00051 -1.22787 D38 0.89060 0.00000 0.00026 0.00028 0.00054 0.89114 D39 0.01235 0.00000 -0.00019 0.00108 0.00089 0.01323 D40 -3.11419 0.00000 -0.00007 0.00096 0.00089 -3.11330 D41 -3.03445 0.00000 0.00046 -0.00108 -0.00062 -3.03507 D42 -0.97781 0.00000 0.00047 -0.00114 -0.00067 -0.97848 D43 1.20279 -0.00001 0.00043 -0.00112 -0.00069 1.20210 D44 -0.00014 0.00000 -0.00002 -0.00012 -0.00014 -0.00028 D45 3.13976 0.00000 0.00009 -0.00088 -0.00078 3.13898 D46 -3.09677 0.00000 -0.00022 -0.00014 -0.00036 -3.09713 D47 0.04313 0.00000 -0.00011 -0.00089 -0.00100 0.04213 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.002056 0.001800 NO RMS Displacement 0.000548 0.001200 YES Predicted change in Energy=-6.421147D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.785244 -1.312878 0.015132 2 6 0 0.704402 -0.692310 0.987285 3 6 0 0.733215 -1.107302 2.431996 4 8 0 -0.163838 -2.133004 2.650387 5 6 0 2.846130 -2.223557 0.588300 6 8 0 2.625487 -3.532613 0.946289 7 6 0 -0.250401 -2.635634 4.013100 8 1 0 -1.123961 -3.293669 3.971620 9 1 0 0.669202 -3.181347 4.248938 10 1 0 -0.395531 -1.804868 4.712214 11 6 0 1.349909 -4.190359 0.798016 12 1 0 1.539420 -5.156971 1.286098 13 1 0 0.559954 -3.638350 1.322467 14 1 0 1.125411 -4.331865 -0.261692 15 6 0 0.598011 -1.860951 -0.766004 16 1 0 0.600963 -2.423238 -1.669933 17 6 0 -0.322894 -1.334554 0.058117 18 1 0 -1.384756 -1.309074 0.131063 19 1 0 2.326869 -0.510380 -0.545514 20 1 0 0.703480 0.422165 0.953641 21 8 0 1.384926 -0.629533 3.325435 22 8 0 3.986351 -1.859162 0.758535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.580635 0.000000 3 C 2.643910 1.503409 0.000000 4 O 3.378772 2.365450 1.380023 0.000000 5 C 1.511072 2.662875 3.018219 3.649700 0.000000 6 O 2.549566 3.429223 3.416160 3.555727 1.374943 7 C 4.677316 3.720714 2.408981 1.455031 4.635468 8 H 5.295357 4.360761 3.255725 2.003655 5.324811 9 H 4.760446 4.103039 2.758086 2.085268 4.365392 10 H 5.201963 4.040141 2.638193 2.100591 5.262160 11 C 3.013689 3.562142 3.543366 3.155221 2.480115 12 H 4.056210 4.551895 4.285192 3.729176 3.286234 13 H 2.935691 2.968563 2.768984 2.133849 2.786977 14 H 3.102627 3.870860 4.219902 3.870059 2.851022 15 C 1.523181 2.109754 3.288383 3.510862 2.649464 16 H 2.339843 3.172951 4.309872 4.397081 3.190653 17 C 2.108688 1.526816 2.608123 2.717110 3.333787 18 H 3.172121 2.340533 3.133815 2.918303 4.352670 19 H 1.118787 2.239413 3.429521 4.364667 2.118995 20 H 2.249753 1.114983 2.127366 3.187488 3.424072 21 O 3.403722 2.435980 1.204668 2.261589 3.488256 22 O 2.386618 3.490710 3.734790 4.569263 1.209077 6 7 8 9 10 6 O 0.000000 7 C 4.298911 0.000000 8 H 4.823700 1.094458 0.000000 9 H 3.854599 1.095030 1.817953 0.000000 10 H 5.127752 1.095442 1.815383 1.800826 0.000000 11 C 1.442815 3.913429 4.122602 3.659280 4.904903 12 H 1.983318 4.122759 4.216340 3.665895 5.169033 13 H 2.102170 2.983559 3.157908 2.963953 3.970515 14 H 2.085246 4.800407 4.904941 4.677349 5.782622 15 C 3.136408 4.915259 5.240510 5.186343 5.567866 16 H 3.489130 5.750374 5.963231 5.967614 6.489004 17 C 3.783288 4.164127 4.449196 4.685923 4.678364 18 H 4.657335 4.256376 4.330879 4.968002 4.712889 19 H 3.383569 5.651547 6.329251 5.733122 6.060599 20 H 4.397094 4.429482 5.123979 4.883181 4.504928 21 O 3.953125 2.677987 3.716139 2.806577 2.544523 22 O 2.165096 5.398626 6.204596 4.993452 5.902153 11 12 13 14 15 11 C 0.000000 12 H 1.099308 0.000000 13 H 1.097175 1.807454 0.000000 14 H 1.092430 1.802181 1.819413 0.000000 15 C 2.904763 3.995137 2.742682 2.576412 0.000000 16 H 3.126405 4.134262 3.229959 2.429207 1.064548 17 C 3.391363 4.425723 2.772269 3.344210 1.343256 18 H 4.028030 4.969027 3.259887 3.948729 2.245141 19 H 4.037545 5.056252 4.049140 4.015944 2.204906 20 H 4.660201 5.651202 4.079756 4.925024 2.860231 21 O 4.366756 4.967943 3.707484 5.161597 4.344594 22 O 3.519498 4.140210 3.901759 3.916644 3.715517 16 17 18 19 20 16 H 0.000000 17 C 2.241629 0.000000 18 H 2.903106 1.064669 0.000000 19 H 2.811066 2.839873 3.856401 0.000000 20 H 3.871688 2.222941 2.834528 2.398437 0.000000 21 O 5.365228 3.753541 4.282163 3.985687 2.682507 22 O 4.204342 4.397203 5.435540 2.504722 4.002469 21 22 21 O 0.000000 22 O 3.855953 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 1.307571 -0.869241 -0.456056 2 6 0 -0.190210 -1.348564 -0.615136 3 6 0 -1.258715 -0.297782 -0.735103 4 8 0 -1.830574 -0.057780 0.497715 5 6 0 1.611461 0.609753 -0.515749 6 8 0 1.371965 1.487090 0.515459 7 6 0 -2.891591 0.937213 0.534421 8 1 0 -3.293337 0.823088 1.546061 9 1 0 -2.454619 1.927877 0.370923 10 1 0 -3.641990 0.715748 -0.232291 11 6 0 0.814021 1.085494 1.783975 12 1 0 0.671280 2.055186 2.281771 13 1 0 -0.146856 0.574082 1.646262 14 1 0 1.535828 0.474685 2.331067 15 6 0 1.287757 -1.628742 0.864113 16 1 0 2.078937 -1.765059 1.563193 17 6 0 0.015223 -2.037934 0.731614 18 1 0 -0.681125 -2.621551 1.286601 19 1 0 1.967054 -1.358313 -1.216039 20 1 0 -0.313448 -2.057544 -1.466808 21 8 0 -1.638606 0.259523 -1.733261 22 8 0 2.110361 1.127493 -1.487814 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2214588 0.8055876 0.7588346 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 437.9463120035 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_Cyclobutene_min_PM6_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000318 0.000080 -0.000035 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) = -0.195023697240 A.U. after 8 cycles NFock= 7 Conv=0.81D-08 -V/T= 0.9951 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 0.000017454 -0.000004700 0.000005739 2 6 -0.000032414 0.000010682 0.000013199 3 6 0.000052106 -0.000001881 0.000043467 4 8 -0.000005107 0.000005851 0.000004858 5 6 0.000033006 -0.000021411 0.000002996 6 8 0.000004754 0.000001160 0.000006570 7 6 -0.000004045 0.000002305 0.000003564 8 1 0.000004359 0.000000598 -0.000000001 9 1 -0.000000073 0.000001619 0.000001052 10 1 -0.000000867 -0.000001618 -0.000005059 11 6 -0.000002147 0.000007833 -0.000003992 12 1 -0.000000988 -0.000000841 0.000004825 13 1 0.000005561 -0.000000256 -0.000003221 14 1 0.000001047 0.000001460 -0.000006596 15 6 -0.000027383 -0.000022472 -0.000004500 16 1 -0.000001767 0.000008102 0.000006356 17 6 -0.000004962 0.000008660 -0.000027605 18 1 0.000002238 -0.000010337 0.000004364 19 1 0.000021490 0.000013503 -0.000009316 20 1 -0.000004386 0.000022777 -0.000003836 21 8 -0.000031733 -0.000018435 -0.000026595 22 8 -0.000026142 -0.000002600 -0.000006269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052106 RMS 0.000014944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044202 RMS 0.000009754 Search for a local minimum. Step number 51 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 43 44 45 46 47 48 49 50 51 DE= -4.25D-08 DEPred=-6.42D-08 R= 6.62D-01 Trust test= 6.62D-01 RLast= 3.55D-03 DXMaxT set to 1.26D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 0 1 1 1 1 -1 1 1 ITU= 0 0 -1 0 0 1 1 1 1 1 1 0 0 -1 1 -1 1 1 0 0 ITU= 0 1 0 1 1 0 1 0 0 1 0 Eigenvalues --- 0.00072 0.00239 0.00568 0.00620 0.00921 Eigenvalues --- 0.01003 0.01200 0.01561 0.02416 0.03225 Eigenvalues --- 0.03353 0.03465 0.03921 0.05340 0.05883 Eigenvalues --- 0.06647 0.07029 0.08022 0.09038 0.10200 Eigenvalues --- 0.10364 0.10987 0.11049 0.12795 0.14037 Eigenvalues --- 0.15061 0.15894 0.15922 0.16097 0.16124 Eigenvalues --- 0.16272 0.17920 0.19693 0.20339 0.20782 Eigenvalues --- 0.22608 0.23112 0.23827 0.25332 0.26042 Eigenvalues --- 0.30284 0.30939 0.32390 0.35184 0.36148 Eigenvalues --- 0.37111 0.37133 0.37220 0.37248 0.37278 Eigenvalues --- 0.37886 0.39596 0.40616 0.41037 0.42284 Eigenvalues --- 0.45060 0.59067 0.63827 0.80705 0.92774 En-DIIS/RFO-DIIS IScMMF= 0 using points: 51 50 49 48 47 RFO step: Lambda=-1.92784253D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.58393 0.72547 -0.23507 -0.12312 0.04879 Iteration 1 RMS(Cart)= 0.00040543 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98697 0.00003 0.00009 0.00002 0.00010 2.98707 R2 2.85551 0.00002 0.00005 0.00002 0.00006 2.85558 R3 2.87839 0.00003 0.00003 0.00006 0.00009 2.87849 R4 2.11420 0.00002 0.00000 0.00011 0.00012 2.11432 R5 2.84103 0.00002 0.00004 -0.00001 0.00004 2.84107 R6 2.88526 0.00002 0.00000 0.00003 0.00003 2.88530 R7 2.10701 0.00002 -0.00001 0.00010 0.00009 2.10710 R8 2.60787 0.00000 -0.00002 0.00001 -0.00001 2.60785 R9 2.27649 -0.00004 -0.00005 -0.00001 -0.00006 2.27643 R10 2.74961 0.00000 -0.00003 0.00005 0.00001 2.74962 R11 2.59827 -0.00001 -0.00002 -0.00001 -0.00002 2.59824 R12 2.28482 -0.00003 -0.00001 -0.00002 -0.00003 2.28480 R13 2.72652 -0.00001 -0.00001 -0.00001 -0.00002 2.72651 R14 2.06823 0.00000 0.00000 -0.00001 0.00000 2.06822 R15 2.06931 0.00000 0.00000 0.00000 -0.00001 2.06930 R16 2.07009 0.00000 0.00000 -0.00001 -0.00001 2.07008 R17 2.07739 0.00000 0.00000 0.00001 0.00001 2.07740 R18 2.07336 -0.00001 0.00000 -0.00003 -0.00003 2.07333 R19 2.06439 0.00001 0.00000 0.00003 0.00003 2.06442 R20 2.01170 -0.00001 -0.00002 -0.00002 -0.00004 2.01166 R21 2.53839 -0.00001 -0.00001 -0.00001 -0.00003 2.53836 R22 2.01193 0.00000 0.00000 0.00001 0.00000 2.01194 A1 2.07533 0.00001 -0.00002 0.00008 0.00006 2.07539 A2 1.49442 -0.00001 -0.00002 -0.00001 -0.00004 1.49438 A3 1.93653 0.00000 -0.00001 0.00002 0.00000 1.93654 A4 2.12339 0.00000 0.00000 -0.00007 -0.00007 2.12332 A5 1.85718 -0.00001 -0.00004 0.00000 -0.00004 1.85714 A6 1.95892 0.00001 0.00011 -0.00001 0.00010 1.95902 A7 2.05958 0.00000 -0.00006 -0.00003 -0.00009 2.05949 A8 1.49136 0.00000 -0.00001 0.00001 -0.00001 1.49135 A9 1.95458 0.00000 0.00001 0.00002 0.00002 1.95461 A10 2.07326 0.00000 -0.00002 0.00002 0.00000 2.07326 A11 1.88065 0.00000 0.00001 0.00002 0.00003 1.88068 A12 1.98398 0.00000 0.00007 -0.00004 0.00003 1.98402 A13 1.92280 0.00000 0.00001 -0.00002 -0.00001 1.92279 A14 2.23139 0.00001 0.00001 -0.00002 -0.00001 2.23138 A15 2.12829 -0.00001 -0.00002 0.00003 0.00001 2.12830 A16 2.03044 -0.00001 -0.00005 0.00005 0.00000 2.03045 A17 2.16504 -0.00001 0.00003 0.00000 0.00002 2.16507 A18 2.13396 0.00000 -0.00005 -0.00002 -0.00007 2.13389 A19 1.98408 0.00001 0.00002 0.00003 0.00005 1.98413 A20 2.15214 -0.00003 -0.00004 -0.00007 -0.00010 2.15204 A21 1.79229 0.00000 -0.00001 0.00000 0.00000 1.79228 A22 1.90064 0.00000 -0.00001 0.00002 0.00000 1.90065 A23 1.92156 0.00000 -0.00001 -0.00001 -0.00002 1.92154 A24 1.95933 0.00000 0.00002 -0.00001 0.00001 1.95933 A25 1.95456 0.00000 0.00000 0.00000 0.00000 1.95457 A26 1.93024 0.00000 0.00001 0.00000 0.00001 1.93025 A27 1.77503 0.00000 0.00001 0.00001 0.00002 1.77504 A28 1.93698 0.00000 0.00002 -0.00002 0.00000 1.93698 A29 1.91816 0.00000 -0.00003 -0.00001 -0.00003 1.91813 A30 1.93294 0.00000 0.00001 -0.00003 -0.00002 1.93292 A31 1.93074 0.00000 0.00001 0.00003 0.00004 1.93078 A32 1.96156 0.00000 -0.00002 0.00001 -0.00001 1.96155 A33 2.24382 0.00000 -0.00005 -0.00004 -0.00008 2.24373 A34 1.64960 0.00001 0.00001 0.00000 0.00002 1.64962 A35 2.38889 -0.00001 0.00004 0.00003 0.00007 2.38896 A36 1.64780 0.00001 0.00002 0.00001 0.00003 1.64783 A37 2.23865 0.00000 0.00000 0.00002 0.00002 2.23866 A38 2.39673 -0.00001 -0.00002 -0.00002 -0.00004 2.39669 D1 -0.06434 0.00000 0.00004 0.00006 0.00010 -0.06424 D2 -2.16434 0.00000 0.00009 0.00004 0.00012 -2.16421 D3 2.13407 0.00000 0.00002 0.00008 0.00009 2.13416 D4 2.09976 0.00000 0.00003 -0.00001 0.00001 2.09978 D5 -0.00024 0.00000 0.00007 -0.00003 0.00004 -0.00020 D6 -1.98502 0.00000 0.00000 0.00001 0.00001 -1.98501 D7 -2.22593 0.00000 0.00013 -0.00002 0.00011 -2.22582 D8 1.95725 0.00000 0.00018 -0.00004 0.00013 1.95739 D9 -0.02752 0.00000 0.00011 -0.00001 0.00010 -0.02742 D10 1.33886 0.00000 0.00022 -0.00085 -0.00064 1.33823 D11 -1.81904 0.00000 0.00012 -0.00060 -0.00048 -1.81951 D12 -0.47237 0.00000 0.00026 -0.00085 -0.00058 -0.47295 D13 2.65291 0.00000 0.00017 -0.00059 -0.00042 2.65249 D14 -2.74433 0.00000 0.00014 -0.00077 -0.00062 -2.74495 D15 0.38096 0.00000 0.00005 -0.00051 -0.00046 0.38050 D16 3.10275 0.00000 0.00000 -0.00006 -0.00006 3.10269 D17 0.00027 0.00000 -0.00008 0.00004 -0.00004 0.00023 D18 -1.05998 0.00000 -0.00004 0.00001 -0.00003 -1.06001 D19 2.12073 0.00001 -0.00012 0.00011 -0.00002 2.12071 D20 1.16774 0.00000 0.00002 -0.00007 -0.00006 1.16768 D21 -1.93474 0.00000 -0.00007 0.00002 -0.00004 -1.93478 D22 -1.67733 -0.00001 0.00005 -0.00061 -0.00056 -1.67789 D23 1.50450 0.00001 0.00024 -0.00052 -0.00029 1.50421 D24 0.08431 -0.00001 -0.00002 -0.00060 -0.00063 0.08368 D25 -3.01705 0.00000 0.00017 -0.00052 -0.00035 -3.01740 D26 2.37195 -0.00001 0.00007 -0.00062 -0.00055 2.37139 D27 -0.72941 0.00000 0.00026 -0.00054 -0.00028 -0.72969 D28 0.00027 0.00000 -0.00008 0.00004 -0.00004 0.00023 D29 -3.13931 0.00000 -0.00042 -0.00005 -0.00047 -3.13977 D30 -2.08689 0.00000 0.00000 0.00006 0.00006 -2.08683 D31 1.05672 0.00000 -0.00033 -0.00003 -0.00036 1.05636 D32 1.95572 0.00000 -0.00007 0.00005 -0.00002 1.95570 D33 -1.18386 0.00000 -0.00041 -0.00003 -0.00044 -1.18430 D34 -3.13630 0.00001 0.00040 0.00010 0.00050 -3.13580 D35 -0.03215 0.00000 0.00023 0.00002 0.00024 -0.03191 D36 2.97525 0.00000 -0.00011 0.00022 0.00011 2.97536 D37 -1.22787 0.00000 -0.00010 0.00022 0.00012 -1.22775 D38 0.89114 0.00000 -0.00011 0.00022 0.00012 0.89126 D39 0.01323 0.00001 -0.00036 0.00120 0.00084 0.01407 D40 -3.11330 0.00001 -0.00027 0.00096 0.00069 -3.11261 D41 -3.03507 0.00000 0.00054 -0.00065 -0.00011 -3.03518 D42 -0.97848 0.00000 0.00056 -0.00068 -0.00012 -0.97860 D43 1.20210 0.00000 0.00053 -0.00069 -0.00015 1.20195 D44 -0.00028 0.00000 0.00008 -0.00004 0.00005 -0.00024 D45 3.13898 0.00000 0.00047 0.00006 0.00054 3.13951 D46 -3.09713 0.00000 -0.00001 0.00008 0.00007 -3.09706 D47 0.04213 0.00001 0.00038 0.00018 0.00056 0.04269 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001564 0.001800 YES RMS Displacement 0.000405 0.001200 YES Predicted change in Energy=-3.430000D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5806 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5111 -DE/DX = 0.0 ! ! R3 R(1,15) 1.5232 -DE/DX = 0.0 ! ! R4 R(1,19) 1.1188 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5034 -DE/DX = 0.0 ! ! R6 R(2,17) 1.5268 -DE/DX = 0.0 ! ! R7 R(2,20) 1.115 -DE/DX = 0.0 ! ! R8 R(3,4) 1.38 -DE/DX = 0.0 ! ! R9 R(3,21) 1.2047 -DE/DX = 0.0 ! ! R10 R(4,7) 1.455 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3749 -DE/DX = 0.0 ! ! R12 R(5,22) 1.2091 -DE/DX = 0.0 ! ! R13 R(6,11) 1.4428 -DE/DX = 0.0 ! ! R14 R(7,8) 1.0945 -DE/DX = 0.0 ! ! R15 R(7,9) 1.095 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0954 -DE/DX = 0.0 ! ! R17 R(11,12) 1.0993 -DE/DX = 0.0 ! ! R18 R(11,13) 1.0972 -DE/DX = 0.0 ! ! R19 R(11,14) 1.0924 -DE/DX = 0.0 ! ! R20 R(15,16) 1.0645 -DE/DX = 0.0 ! ! R21 R(15,17) 1.3433 -DE/DX = 0.0 ! ! R22 R(17,18) 1.0647 -DE/DX = 0.0 ! ! A1 A(2,1,5) 118.9078 -DE/DX = 0.0 ! ! A2 A(2,1,15) 85.6238 -DE/DX = 0.0 ! ! A3 A(2,1,19) 110.9551 -DE/DX = 0.0 ! ! A4 A(5,1,15) 121.6613 -DE/DX = 0.0 ! ! A5 A(5,1,19) 106.4086 -DE/DX = 0.0 ! ! A6 A(15,1,19) 112.2377 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.005 -DE/DX = 0.0 ! ! A8 A(1,2,17) 85.4486 -DE/DX = 0.0 ! ! A9 A(1,2,20) 111.9894 -DE/DX = 0.0 ! ! A10 A(3,2,17) 118.7892 -DE/DX = 0.0 ! ! A11 A(3,2,20) 107.7534 -DE/DX = 0.0 ! ! A12 A(17,2,20) 113.674 -DE/DX = 0.0 ! ! A13 A(2,3,4) 110.1683 -DE/DX = 0.0 ! ! A14 A(2,3,21) 127.8491 -DE/DX = 0.0 ! ! A15 A(4,3,21) 121.9421 -DE/DX = 0.0 ! ! A16 A(3,4,7) 116.3359 -DE/DX = 0.0 ! ! A17 A(1,5,6) 124.0479 -DE/DX = 0.0 ! ! A18 A(1,5,22) 122.2669 -DE/DX = 0.0 ! ! A19 A(6,5,22) 113.6793 -DE/DX = 0.0 ! ! A20 A(5,6,11) 123.3086 -DE/DX = 0.0 ! ! A21 A(4,7,8) 102.6905 -DE/DX = 0.0 ! ! A22 A(4,7,9) 108.8988 -DE/DX = 0.0 ! ! A23 A(4,7,10) 110.0972 -DE/DX = 0.0 ! ! A24 A(8,7,9) 112.2611 -DE/DX = 0.0 ! ! A25 A(8,7,10) 111.9882 -DE/DX = 0.0 ! ! A26 A(9,7,10) 110.5947 -DE/DX = 0.0 ! ! A27 A(6,11,12) 101.7014 -DE/DX = 0.0 ! ! A28 A(6,11,13) 110.9807 -DE/DX = 0.0 ! ! A29 A(6,11,14) 109.9026 -DE/DX = 0.0 ! ! A30 A(12,11,13) 110.7493 -DE/DX = 0.0 ! ! A31 A(12,11,14) 110.6232 -DE/DX = 0.0 ! ! A32 A(13,11,14) 112.3891 -DE/DX = 0.0 ! ! A33 A(1,15,16) 128.5611 -DE/DX = 0.0 ! ! A34 A(1,15,17) 94.5153 -DE/DX = 0.0 ! ! A35 A(16,15,17) 136.8735 -DE/DX = 0.0 ! ! A36 A(2,17,15) 94.4122 -DE/DX = 0.0 ! ! A37 A(2,17,18) 128.2649 -DE/DX = 0.0 ! ! A38 A(15,17,18) 137.3227 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -3.6862 -DE/DX = 0.0 ! ! D2 D(5,1,2,17) -124.0075 -DE/DX = 0.0 ! ! D3 D(5,1,2,20) 122.2731 -DE/DX = 0.0 ! ! D4 D(15,1,2,3) 120.3076 -DE/DX = 0.0 ! ! D5 D(15,1,2,17) -0.0137 -DE/DX = 0.0 ! ! D6 D(15,1,2,20) -113.7331 -DE/DX = 0.0 ! ! D7 D(19,1,2,3) -127.5364 -DE/DX = 0.0 ! ! D8 D(19,1,2,17) 112.1424 -DE/DX = 0.0 ! ! D9 D(19,1,2,20) -1.577 -DE/DX = 0.0 ! ! D10 D(2,1,5,6) 76.7111 -DE/DX = 0.0 ! ! D11 D(2,1,5,22) -104.2231 -DE/DX = 0.0 ! ! D12 D(15,1,5,6) -27.0649 -DE/DX = 0.0 ! ! D13 D(15,1,5,22) 152.0008 -DE/DX = 0.0 ! ! D14 D(19,1,5,6) -157.2383 -DE/DX = 0.0 ! ! D15 D(19,1,5,22) 21.8274 -DE/DX = 0.0 ! ! D16 D(2,1,15,16) 177.7744 -DE/DX = 0.0 ! ! D17 D(2,1,15,17) 0.0156 -DE/DX = 0.0 ! ! D18 D(5,1,15,16) -60.7325 -DE/DX = 0.0 ! ! D19 D(5,1,15,17) 121.5086 -DE/DX = 0.0 ! ! D20 D(19,1,15,16) 66.9065 -DE/DX = 0.0 ! ! D21 D(19,1,15,17) -110.8523 -DE/DX = 0.0 ! ! D22 D(1,2,3,4) -96.104 -DE/DX = 0.0 ! ! D23 D(1,2,3,21) 86.2014 -DE/DX = 0.0 ! ! D24 D(17,2,3,4) 4.8305 -DE/DX = 0.0 ! ! D25 D(17,2,3,21) -172.864 -DE/DX = 0.0 ! ! D26 D(20,2,3,4) 135.9025 -DE/DX = 0.0 ! ! D27 D(20,2,3,21) -41.7921 -DE/DX = 0.0 ! ! D28 D(1,2,17,15) 0.0155 -DE/DX = 0.0 ! ! D29 D(1,2,17,18) -179.869 -DE/DX = 0.0 ! ! D30 D(3,2,17,15) -119.5701 -DE/DX = 0.0 ! ! D31 D(3,2,17,18) 60.5454 -DE/DX = 0.0 ! ! D32 D(20,2,17,15) 112.0543 -DE/DX = 0.0 ! ! D33 D(20,2,17,18) -67.8302 -DE/DX = 0.0 ! ! D34 D(2,3,4,7) -179.6969 -DE/DX = 0.0 ! ! D35 D(21,3,4,7) -1.8421 -DE/DX = 0.0 ! ! D36 D(3,4,7,8) 170.4695 -DE/DX = 0.0 ! ! D37 D(3,4,7,9) -70.352 -DE/DX = 0.0 ! ! D38 D(3,4,7,10) 51.0587 -DE/DX = 0.0 ! ! D39 D(1,5,6,11) 0.7582 -DE/DX = 0.0 ! ! D40 D(22,5,6,11) -178.3792 -DE/DX = 0.0 ! ! D41 D(5,6,11,12) -173.8969 -DE/DX = 0.0 ! ! D42 D(5,6,11,13) -56.0628 -DE/DX = 0.0 ! ! D43 D(5,6,11,14) 68.8752 -DE/DX = 0.0 ! ! D44 D(1,15,17,2) -0.0161 -DE/DX = 0.0 ! ! D45 D(1,15,17,18) 179.8501 -DE/DX = 0.0 ! ! D46 D(16,15,17,2) -177.4524 -DE/DX = 0.0 ! ! D47 D(16,15,17,18) 2.4139 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.785244 -1.312878 0.015132 2 6 0 0.704402 -0.692310 0.987285 3 6 0 0.733215 -1.107302 2.431996 4 8 0 -0.163838 -2.133004 2.650387 5 6 0 2.846130 -2.223557 0.588300 6 8 0 2.625487 -3.532613 0.946289 7 6 0 -0.250401 -2.635634 4.013100 8 1 0 -1.123961 -3.293669 3.971620 9 1 0 0.669202 -3.181347 4.248938 10 1 0 -0.395531 -1.804868 4.712214 11 6 0 1.349909 -4.190359 0.798016 12 1 0 1.539420 -5.156971 1.286098 13 1 0 0.559954 -3.638350 1.322467 14 1 0 1.125411 -4.331865 -0.261692 15 6 0 0.598011 -1.860951 -0.766004 16 1 0 0.600963 -2.423238 -1.669933 17 6 0 -0.322894 -1.334554 0.058117 18 1 0 -1.384756 -1.309074 0.131063 19 1 0 2.326869 -0.510380 -0.545514 20 1 0 0.703480 0.422165 0.953641 21 8 0 1.384926 -0.629533 3.325435 22 8 0 3.986351 -1.859162 0.758535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.580635 0.000000 3 C 2.643910 1.503409 0.000000 4 O 3.378772 2.365450 1.380023 0.000000 5 C 1.511072 2.662875 3.018219 3.649700 0.000000 6 O 2.549566 3.429223 3.416160 3.555727 1.374943 7 C 4.677316 3.720714 2.408981 1.455031 4.635468 8 H 5.295357 4.360761 3.255725 2.003655 5.324811 9 H 4.760446 4.103039 2.758086 2.085268 4.365392 10 H 5.201963 4.040141 2.638193 2.100591 5.262160 11 C 3.013689 3.562142 3.543366 3.155221 2.480115 12 H 4.056210 4.551895 4.285192 3.729176 3.286234 13 H 2.935691 2.968563 2.768984 2.133849 2.786977 14 H 3.102627 3.870860 4.219902 3.870059 2.851022 15 C 1.523181 2.109754 3.288383 3.510862 2.649464 16 H 2.339843 3.172951 4.309872 4.397081 3.190653 17 C 2.108688 1.526816 2.608123 2.717110 3.333787 18 H 3.172121 2.340533 3.133815 2.918303 4.352670 19 H 1.118787 2.239413 3.429521 4.364667 2.118995 20 H 2.249753 1.114983 2.127366 3.187488 3.424072 21 O 3.403722 2.435980 1.204668 2.261589 3.488256 22 O 2.386618 3.490710 3.734790 4.569263 1.209077 6 7 8 9 10 6 O 0.000000 7 C 4.298911 0.000000 8 H 4.823700 1.094458 0.000000 9 H 3.854599 1.095030 1.817953 0.000000 10 H 5.127752 1.095442 1.815383 1.800826 0.000000 11 C 1.442815 3.913429 4.122602 3.659280 4.904903 12 H 1.983318 4.122759 4.216340 3.665895 5.169033 13 H 2.102170 2.983559 3.157908 2.963953 3.970515 14 H 2.085246 4.800407 4.904941 4.677349 5.782622 15 C 3.136408 4.915259 5.240510 5.186343 5.567866 16 H 3.489130 5.750374 5.963231 5.967614 6.489004 17 C 3.783288 4.164127 4.449196 4.685923 4.678364 18 H 4.657335 4.256376 4.330879 4.968002 4.712889 19 H 3.383569 5.651547 6.329251 5.733122 6.060599 20 H 4.397094 4.429482 5.123979 4.883181 4.504928 21 O 3.953125 2.677987 3.716139 2.806577 2.544523 22 O 2.165096 5.398626 6.204596 4.993452 5.902153 11 12 13 14 15 11 C 0.000000 12 H 1.099308 0.000000 13 H 1.097175 1.807454 0.000000 14 H 1.092430 1.802181 1.819413 0.000000 15 C 2.904763 3.995137 2.742682 2.576412 0.000000 16 H 3.126405 4.134262 3.229959 2.429207 1.064548 17 C 3.391363 4.425723 2.772269 3.344210 1.343256 18 H 4.028030 4.969027 3.259887 3.948729 2.245141 19 H 4.037545 5.056252 4.049140 4.015944 2.204906 20 H 4.660201 5.651202 4.079756 4.925024 2.860231 21 O 4.366756 4.967943 3.707484 5.161597 4.344594 22 O 3.519498 4.140210 3.901759 3.916644 3.715517 16 17 18 19 20 16 H 0.000000 17 C 2.241629 0.000000 18 H 2.903106 1.064669 0.000000 19 H 2.811066 2.839873 3.856401 0.000000 20 H 3.871688 2.222941 2.834528 2.398437 0.000000 21 O 5.365228 3.753541 4.282163 3.985687 2.682507 22 O 4.204342 4.397203 5.435540 2.504722 4.002469 21 22 21 O 0.000000 22 O 3.855953 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 1.307571 -0.869241 -0.456056 2 6 0 -0.190210 -1.348564 -0.615136 3 6 0 -1.258715 -0.297782 -0.735103 4 8 0 -1.830574 -0.057780 0.497715 5 6 0 1.611461 0.609753 -0.515749 6 8 0 1.371965 1.487090 0.515459 7 6 0 -2.891591 0.937213 0.534421 8 1 0 -3.293337 0.823088 1.546061 9 1 0 -2.454619 1.927877 0.370923 10 1 0 -3.641990 0.715748 -0.232291 11 6 0 0.814021 1.085494 1.783975 12 1 0 0.671280 2.055186 2.281771 13 1 0 -0.146856 0.574082 1.646262 14 1 0 1.535828 0.474685 2.331067 15 6 0 1.287757 -1.628742 0.864113 16 1 0 2.078937 -1.765059 1.563193 17 6 0 0.015223 -2.037934 0.731614 18 1 0 -0.681125 -2.621551 1.286601 19 1 0 1.967054 -1.358313 -1.216039 20 1 0 -0.313448 -2.057544 -1.466808 21 8 0 -1.638606 0.259523 -1.733261 22 8 0 2.110361 1.127493 -1.487814 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2214588 0.8055876 0.7588346 ********************************************************************** 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 -- -1.19773 -1.18364 -1.16413 -1.13150 -1.12347 Alpha occ. eigenvalues -- -0.98170 -0.95078 -0.91732 -0.89864 -0.79309 Alpha occ. eigenvalues -- -0.77448 -0.71997 -0.68099 -0.65578 -0.63224 Alpha occ. eigenvalues -- -0.61662 -0.60889 -0.59704 -0.59445 -0.55936 Alpha occ. eigenvalues -- -0.54701 -0.53336 -0.53151 -0.51427 -0.49728 Alpha occ. eigenvalues -- -0.48780 -0.48235 -0.46546 -0.43024 -0.42590 Alpha occ. eigenvalues -- -0.41313 -0.40598 -0.38880 Alpha virt. eigenvalues -- -0.00081 0.00381 0.01700 0.03013 0.03762 Alpha virt. eigenvalues -- 0.07994 0.08344 0.08670 0.09870 0.11339 Alpha virt. eigenvalues -- 0.11668 0.13941 0.15872 0.16927 0.17187 Alpha virt. eigenvalues -- 0.17552 0.18028 0.18223 0.18326 0.18367 Alpha virt. eigenvalues -- 0.18829 0.19570 0.19813 0.19924 0.20278 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.244866 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.214473 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.393033 0.000000 0.000000 0.000000 4 O 0.000000 0.000000 0.000000 6.440048 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.384038 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.409146 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 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 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.179400 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.843531 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847562 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.845301 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.193715 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837381 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 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 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 0.837861 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861372 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.152707 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.831962 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.116142 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829797 19 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 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 O 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 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 C 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 19 H 0.807387 0.000000 0.000000 0.000000 20 H 0.000000 0.810151 0.000000 0.000000 21 O 0.000000 0.000000 6.473414 0.000000 22 O 0.000000 0.000000 0.000000 6.446714 Mulliken charges: 1 1 C -0.244866 2 C -0.214473 3 C 0.606967 4 O -0.440048 5 C 0.615962 6 O -0.409146 7 C -0.179400 8 H 0.156469 9 H 0.152438 10 H 0.154699 11 C -0.193715 12 H 0.162619 13 H 0.162139 14 H 0.138628 15 C -0.152707 16 H 0.168038 17 C -0.116142 18 H 0.170203 19 H 0.192613 20 H 0.189849 21 O -0.473414 22 O -0.446714 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.052253 2 C -0.024623 3 C 0.606967 4 O -0.440048 5 C 0.615962 6 O -0.409146 7 C 0.284206 11 C 0.269671 15 C 0.015331 17 C 0.054060 21 O -0.473414 22 O -0.446714 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8842 Y= -3.5054 Z= 4.7324 Tot= 6.1833 N-N= 4.379463120035D+02 E-N=-7.905947284415D+02 KE=-3.987810342378D+01 1|1| IMPERIAL COLLEGE-CHWS-273|FOpt|RPM6|ZDO|C8H10O4|PS4615|20-Feb-201 8|0||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine| |Title Card Required||0,1|C,1.785244134,-1.3128778121,0.0151316195|C,0 .7044021416,-0.6923096674,0.9872849649|C,0.7332146535,-1.1073023933,2. 4319956118|O,-0.1638382908,-2.1330041067,2.650387357|C,2.8461301449,-2 .2235565381,0.5883003948|O,2.6254871351,-3.5326129718,0.9462887126|C,- 0.250400659,-2.6356337459,4.0131003434|H,-1.1239605319,-3.2936693112,3 .9716199587|H,0.6692018557,-3.1813471367,4.2489377438|H,-0.3955311114, -1.8048684682,4.7122138592|C,1.3499089631,-4.190359285,0.7980159094|H, 1.5394203247,-5.156971453,1.2860983152|H,0.559954105,-3.6383498925,1.3 22467145|H,1.1254110658,-4.3318653287,-0.2616916882|C,0.5980109051,-1. 8609513833,-0.7660035488|H,0.6009628178,-2.4232376826,-1.6699327627|C, -0.3228942098,-1.3345539281,0.0581173647|H,-1.3847555062,-1.3090737373 ,0.1310631817|H,2.326869223,-0.5103804666,-0.5455140683|H,0.7034799438 ,0.4221649085,0.9536411379|O,1.3849262606,-0.6295333094,3.3254348606|O ,3.9863507955,-1.8591616205,0.7585349978||Version=EM64W-G09RevD.01|Sta te=1-A|HF=-0.1950237|RMSD=8.063e-009|RMSF=1.494e-005|Dipole=-2.2772691 ,-0.4866434,-0.7037829|PG=C01 [X(C8H10O4)]||@ WE STILL HAVE JUDGEMENT HERE, THAT WE TEACH BUT BLOODY INSTRUCTIONS, WHICH, BEING TAUGHT, RETURN TO PLAGUE THE INVENTOR. MACBETH ACT I, SCENE VII Job cpu time: 0 days 0 hours 1 minutes 42.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 14:10:20 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 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=1,25=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=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_Cyclobutene_min_PM6_NEW.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.785244134,-1.3128778121,0.0151316195 C,0,0.7044021416,-0.6923096674,0.9872849649 C,0,0.7332146535,-1.1073023933,2.4319956118 O,0,-0.1638382908,-2.1330041067,2.650387357 C,0,2.8461301449,-2.2235565381,0.5883003948 O,0,2.6254871351,-3.5326129718,0.9462887126 C,0,-0.250400659,-2.6356337459,4.0131003434 H,0,-1.1239605319,-3.2936693112,3.9716199587 H,0,0.6692018557,-3.1813471367,4.2489377438 H,0,-0.3955311114,-1.8048684682,4.7122138592 C,0,1.3499089631,-4.190359285,0.7980159094 H,0,1.5394203247,-5.156971453,1.2860983152 H,0,0.559954105,-3.6383498925,1.322467145 H,0,1.1254110658,-4.3318653287,-0.2616916882 C,0,0.5980109051,-1.8609513833,-0.7660035488 H,0,0.6009628178,-2.4232376826,-1.6699327627 C,0,-0.3228942098,-1.3345539281,0.0581173647 H,0,-1.3847555062,-1.3090737373,0.1310631817 H,0,2.326869223,-0.5103804666,-0.5455140683 H,0,0.7034799438,0.4221649085,0.9536411379 O,0,1.3849262606,-0.6295333094,3.3254348606 O,0,3.9863507955,-1.8591616205,0.7585349978 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5806 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.5111 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.5232 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.1188 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5034 calculate D2E/DX2 analytically ! ! R6 R(2,17) 1.5268 calculate D2E/DX2 analytically ! ! R7 R(2,20) 1.115 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.38 calculate D2E/DX2 analytically ! ! R9 R(3,21) 1.2047 calculate D2E/DX2 analytically ! ! R10 R(4,7) 1.455 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3749 calculate D2E/DX2 analytically ! ! R12 R(5,22) 1.2091 calculate D2E/DX2 analytically ! ! R13 R(6,11) 1.4428 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.0945 calculate D2E/DX2 analytically ! ! R15 R(7,9) 1.095 calculate D2E/DX2 analytically ! ! R16 R(7,10) 1.0954 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.0993 calculate D2E/DX2 analytically ! ! R18 R(11,13) 1.0972 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.0924 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.0645 calculate D2E/DX2 analytically ! ! R21 R(15,17) 1.3433 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.0647 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 118.9078 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 85.6238 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 110.9551 calculate D2E/DX2 analytically ! ! A4 A(5,1,15) 121.6613 calculate D2E/DX2 analytically ! ! A5 A(5,1,19) 106.4086 calculate D2E/DX2 analytically ! ! A6 A(15,1,19) 112.2377 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.005 calculate D2E/DX2 analytically ! ! A8 A(1,2,17) 85.4486 calculate D2E/DX2 analytically ! ! A9 A(1,2,20) 111.9894 calculate D2E/DX2 analytically ! ! A10 A(3,2,17) 118.7892 calculate D2E/DX2 analytically ! ! A11 A(3,2,20) 107.7534 calculate D2E/DX2 analytically ! ! A12 A(17,2,20) 113.674 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 110.1683 calculate D2E/DX2 analytically ! ! A14 A(2,3,21) 127.8491 calculate D2E/DX2 analytically ! ! A15 A(4,3,21) 121.9421 calculate D2E/DX2 analytically ! ! A16 A(3,4,7) 116.3359 calculate D2E/DX2 analytically ! ! A17 A(1,5,6) 124.0479 calculate D2E/DX2 analytically ! ! A18 A(1,5,22) 122.2669 calculate D2E/DX2 analytically ! ! A19 A(6,5,22) 113.6793 calculate D2E/DX2 analytically ! ! A20 A(5,6,11) 123.3086 calculate D2E/DX2 analytically ! ! A21 A(4,7,8) 102.6905 calculate D2E/DX2 analytically ! ! A22 A(4,7,9) 108.8988 calculate D2E/DX2 analytically ! ! A23 A(4,7,10) 110.0972 calculate D2E/DX2 analytically ! ! A24 A(8,7,9) 112.2611 calculate D2E/DX2 analytically ! ! A25 A(8,7,10) 111.9882 calculate D2E/DX2 analytically ! ! A26 A(9,7,10) 110.5947 calculate D2E/DX2 analytically ! ! A27 A(6,11,12) 101.7014 calculate D2E/DX2 analytically ! ! A28 A(6,11,13) 110.9807 calculate D2E/DX2 analytically ! ! A29 A(6,11,14) 109.9026 calculate D2E/DX2 analytically ! ! A30 A(12,11,13) 110.7493 calculate D2E/DX2 analytically ! ! A31 A(12,11,14) 110.6232 calculate D2E/DX2 analytically ! ! A32 A(13,11,14) 112.3891 calculate D2E/DX2 analytically ! ! A33 A(1,15,16) 128.5611 calculate D2E/DX2 analytically ! ! A34 A(1,15,17) 94.5153 calculate D2E/DX2 analytically ! ! A35 A(16,15,17) 136.8735 calculate D2E/DX2 analytically ! ! A36 A(2,17,15) 94.4122 calculate D2E/DX2 analytically ! ! A37 A(2,17,18) 128.2649 calculate D2E/DX2 analytically ! ! A38 A(15,17,18) 137.3227 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -3.6862 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,17) -124.0075 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,20) 122.2731 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,3) 120.3076 calculate D2E/DX2 analytically ! ! D5 D(15,1,2,17) -0.0137 calculate D2E/DX2 analytically ! ! D6 D(15,1,2,20) -113.7331 calculate D2E/DX2 analytically ! ! D7 D(19,1,2,3) -127.5364 calculate D2E/DX2 analytically ! ! D8 D(19,1,2,17) 112.1424 calculate D2E/DX2 analytically ! ! D9 D(19,1,2,20) -1.577 calculate D2E/DX2 analytically ! ! D10 D(2,1,5,6) 76.7111 calculate D2E/DX2 analytically ! ! D11 D(2,1,5,22) -104.2231 calculate D2E/DX2 analytically ! ! D12 D(15,1,5,6) -27.0649 calculate D2E/DX2 analytically ! ! D13 D(15,1,5,22) 152.0008 calculate D2E/DX2 analytically ! ! D14 D(19,1,5,6) -157.2383 calculate D2E/DX2 analytically ! ! D15 D(19,1,5,22) 21.8274 calculate D2E/DX2 analytically ! ! D16 D(2,1,15,16) 177.7744 calculate D2E/DX2 analytically ! ! D17 D(2,1,15,17) 0.0156 calculate D2E/DX2 analytically ! ! D18 D(5,1,15,16) -60.7325 calculate D2E/DX2 analytically ! ! D19 D(5,1,15,17) 121.5086 calculate D2E/DX2 analytically ! ! D20 D(19,1,15,16) 66.9065 calculate D2E/DX2 analytically ! ! D21 D(19,1,15,17) -110.8523 calculate D2E/DX2 analytically ! ! D22 D(1,2,3,4) -96.104 calculate D2E/DX2 analytically ! ! D23 D(1,2,3,21) 86.2014 calculate D2E/DX2 analytically ! ! D24 D(17,2,3,4) 4.8305 calculate D2E/DX2 analytically ! ! D25 D(17,2,3,21) -172.864 calculate D2E/DX2 analytically ! ! D26 D(20,2,3,4) 135.9025 calculate D2E/DX2 analytically ! ! D27 D(20,2,3,21) -41.7921 calculate D2E/DX2 analytically ! ! D28 D(1,2,17,15) 0.0155 calculate D2E/DX2 analytically ! ! D29 D(1,2,17,18) -179.869 calculate D2E/DX2 analytically ! ! D30 D(3,2,17,15) -119.5701 calculate D2E/DX2 analytically ! ! D31 D(3,2,17,18) 60.5454 calculate D2E/DX2 analytically ! ! D32 D(20,2,17,15) 112.0543 calculate D2E/DX2 analytically ! ! D33 D(20,2,17,18) -67.8302 calculate D2E/DX2 analytically ! ! D34 D(2,3,4,7) -179.6969 calculate D2E/DX2 analytically ! ! D35 D(21,3,4,7) -1.8421 calculate D2E/DX2 analytically ! ! D36 D(3,4,7,8) 170.4695 calculate D2E/DX2 analytically ! ! D37 D(3,4,7,9) -70.352 calculate D2E/DX2 analytically ! ! D38 D(3,4,7,10) 51.0587 calculate D2E/DX2 analytically ! ! D39 D(1,5,6,11) 0.7582 calculate D2E/DX2 analytically ! ! D40 D(22,5,6,11) -178.3792 calculate D2E/DX2 analytically ! ! D41 D(5,6,11,12) -173.8969 calculate D2E/DX2 analytically ! ! D42 D(5,6,11,13) -56.0628 calculate D2E/DX2 analytically ! ! D43 D(5,6,11,14) 68.8752 calculate D2E/DX2 analytically ! ! D44 D(1,15,17,2) -0.0161 calculate D2E/DX2 analytically ! ! D45 D(1,15,17,18) 179.8501 calculate D2E/DX2 analytically ! ! D46 D(16,15,17,2) -177.4524 calculate D2E/DX2 analytically ! ! D47 D(16,15,17,18) 2.4139 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.785244 -1.312878 0.015132 2 6 0 0.704402 -0.692310 0.987285 3 6 0 0.733215 -1.107302 2.431996 4 8 0 -0.163838 -2.133004 2.650387 5 6 0 2.846130 -2.223557 0.588300 6 8 0 2.625487 -3.532613 0.946289 7 6 0 -0.250401 -2.635634 4.013100 8 1 0 -1.123961 -3.293669 3.971620 9 1 0 0.669202 -3.181347 4.248938 10 1 0 -0.395531 -1.804868 4.712214 11 6 0 1.349909 -4.190359 0.798016 12 1 0 1.539420 -5.156971 1.286098 13 1 0 0.559954 -3.638350 1.322467 14 1 0 1.125411 -4.331865 -0.261692 15 6 0 0.598011 -1.860951 -0.766004 16 1 0 0.600963 -2.423238 -1.669933 17 6 0 -0.322894 -1.334554 0.058117 18 1 0 -1.384756 -1.309074 0.131063 19 1 0 2.326869 -0.510380 -0.545514 20 1 0 0.703480 0.422165 0.953641 21 8 0 1.384926 -0.629533 3.325435 22 8 0 3.986351 -1.859162 0.758535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.580635 0.000000 3 C 2.643910 1.503409 0.000000 4 O 3.378772 2.365450 1.380023 0.000000 5 C 1.511072 2.662875 3.018219 3.649700 0.000000 6 O 2.549566 3.429223 3.416160 3.555727 1.374943 7 C 4.677316 3.720714 2.408981 1.455031 4.635468 8 H 5.295357 4.360761 3.255725 2.003655 5.324811 9 H 4.760446 4.103039 2.758086 2.085268 4.365392 10 H 5.201963 4.040141 2.638193 2.100591 5.262160 11 C 3.013689 3.562142 3.543366 3.155221 2.480115 12 H 4.056210 4.551895 4.285192 3.729176 3.286234 13 H 2.935691 2.968563 2.768984 2.133849 2.786977 14 H 3.102627 3.870860 4.219902 3.870059 2.851022 15 C 1.523181 2.109754 3.288383 3.510862 2.649464 16 H 2.339843 3.172951 4.309872 4.397081 3.190653 17 C 2.108688 1.526816 2.608123 2.717110 3.333787 18 H 3.172121 2.340533 3.133815 2.918303 4.352670 19 H 1.118787 2.239413 3.429521 4.364667 2.118995 20 H 2.249753 1.114983 2.127366 3.187488 3.424072 21 O 3.403722 2.435980 1.204668 2.261589 3.488256 22 O 2.386618 3.490710 3.734790 4.569263 1.209077 6 7 8 9 10 6 O 0.000000 7 C 4.298911 0.000000 8 H 4.823700 1.094458 0.000000 9 H 3.854599 1.095030 1.817953 0.000000 10 H 5.127752 1.095442 1.815383 1.800826 0.000000 11 C 1.442815 3.913429 4.122602 3.659280 4.904903 12 H 1.983318 4.122759 4.216340 3.665895 5.169033 13 H 2.102170 2.983559 3.157908 2.963953 3.970515 14 H 2.085246 4.800407 4.904941 4.677349 5.782622 15 C 3.136408 4.915259 5.240510 5.186343 5.567866 16 H 3.489130 5.750374 5.963231 5.967614 6.489004 17 C 3.783288 4.164127 4.449196 4.685923 4.678364 18 H 4.657335 4.256376 4.330879 4.968002 4.712889 19 H 3.383569 5.651547 6.329251 5.733122 6.060599 20 H 4.397094 4.429482 5.123979 4.883181 4.504928 21 O 3.953125 2.677987 3.716139 2.806577 2.544523 22 O 2.165096 5.398626 6.204596 4.993452 5.902153 11 12 13 14 15 11 C 0.000000 12 H 1.099308 0.000000 13 H 1.097175 1.807454 0.000000 14 H 1.092430 1.802181 1.819413 0.000000 15 C 2.904763 3.995137 2.742682 2.576412 0.000000 16 H 3.126405 4.134262 3.229959 2.429207 1.064548 17 C 3.391363 4.425723 2.772269 3.344210 1.343256 18 H 4.028030 4.969027 3.259887 3.948729 2.245141 19 H 4.037545 5.056252 4.049140 4.015944 2.204906 20 H 4.660201 5.651202 4.079756 4.925024 2.860231 21 O 4.366756 4.967943 3.707484 5.161597 4.344594 22 O 3.519498 4.140210 3.901759 3.916644 3.715517 16 17 18 19 20 16 H 0.000000 17 C 2.241629 0.000000 18 H 2.903106 1.064669 0.000000 19 H 2.811066 2.839873 3.856401 0.000000 20 H 3.871688 2.222941 2.834528 2.398437 0.000000 21 O 5.365228 3.753541 4.282163 3.985687 2.682507 22 O 4.204342 4.397203 5.435540 2.504722 4.002469 21 22 21 O 0.000000 22 O 3.855953 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 1.307571 -0.869241 -0.456056 2 6 0 -0.190210 -1.348564 -0.615136 3 6 0 -1.258715 -0.297782 -0.735103 4 8 0 -1.830574 -0.057780 0.497715 5 6 0 1.611461 0.609753 -0.515749 6 8 0 1.371965 1.487090 0.515459 7 6 0 -2.891591 0.937213 0.534421 8 1 0 -3.293337 0.823088 1.546061 9 1 0 -2.454619 1.927877 0.370923 10 1 0 -3.641990 0.715748 -0.232291 11 6 0 0.814021 1.085494 1.783975 12 1 0 0.671280 2.055186 2.281771 13 1 0 -0.146856 0.574082 1.646262 14 1 0 1.535828 0.474685 2.331067 15 6 0 1.287757 -1.628742 0.864113 16 1 0 2.078937 -1.765059 1.563193 17 6 0 0.015223 -2.037934 0.731614 18 1 0 -0.681125 -2.621551 1.286601 19 1 0 1.967054 -1.358313 -1.216039 20 1 0 -0.313448 -2.057544 -1.466808 21 8 0 -1.638606 0.259523 -1.733261 22 8 0 2.110361 1.127493 -1.487814 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2214588 0.8055876 0.7588346 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 437.9463120035 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_Cyclobutene_min_PM6_NEW.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) = -0.195023697237 A.U. after 2 cycles NFock= 1 Conv=0.15D-08 -V/T= 0.9951 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=2.02D-01 Max=2.20D+00 NDo= 69 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.94D-02 Max=1.69D-01 NDo= 69 LinEq1: Iter= 2 NonCon= 69 RMS=5.17D-03 Max=5.17D-02 NDo= 69 LinEq1: Iter= 3 NonCon= 69 RMS=1.06D-03 Max=7.83D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 69 RMS=2.43D-04 Max=1.82D-03 NDo= 69 LinEq1: Iter= 5 NonCon= 69 RMS=4.39D-05 Max=2.43D-04 NDo= 69 LinEq1: Iter= 6 NonCon= 68 RMS=7.78D-06 Max=5.61D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.39D-06 Max=9.52D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 14 RMS=2.59D-07 Max=1.66D-06 NDo= 69 LinEq1: Iter= 9 NonCon= 3 RMS=3.43D-08 Max=2.38D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=4.49D-09 Max=3.05D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 76.02 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 -- -1.19773 -1.18364 -1.16413 -1.13150 -1.12347 Alpha occ. eigenvalues -- -0.98170 -0.95078 -0.91732 -0.89864 -0.79309 Alpha occ. eigenvalues -- -0.77448 -0.71997 -0.68099 -0.65578 -0.63224 Alpha occ. eigenvalues -- -0.61662 -0.60889 -0.59704 -0.59445 -0.55936 Alpha occ. eigenvalues -- -0.54701 -0.53336 -0.53151 -0.51427 -0.49728 Alpha occ. eigenvalues -- -0.48780 -0.48235 -0.46546 -0.43024 -0.42590 Alpha occ. eigenvalues -- -0.41313 -0.40598 -0.38880 Alpha virt. eigenvalues -- -0.00081 0.00381 0.01700 0.03013 0.03762 Alpha virt. eigenvalues -- 0.07994 0.08344 0.08670 0.09870 0.11339 Alpha virt. eigenvalues -- 0.11668 0.13941 0.15872 0.16927 0.17187 Alpha virt. eigenvalues -- 0.17552 0.18028 0.18223 0.18326 0.18367 Alpha virt. eigenvalues -- 0.18829 0.19570 0.19813 0.19924 0.20278 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.244866 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.214473 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.393033 0.000000 0.000000 0.000000 4 O 0.000000 0.000000 0.000000 6.440048 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.384038 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.409146 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 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 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.179400 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.843531 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847562 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.845301 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.193715 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837381 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 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 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 0.837861 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861372 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.152707 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.831962 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.116142 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829797 19 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 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 O 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 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 C 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 19 H 0.807387 0.000000 0.000000 0.000000 20 H 0.000000 0.810151 0.000000 0.000000 21 O 0.000000 0.000000 6.473414 0.000000 22 O 0.000000 0.000000 0.000000 6.446714 Mulliken charges: 1 1 C -0.244866 2 C -0.214473 3 C 0.606967 4 O -0.440048 5 C 0.615962 6 O -0.409146 7 C -0.179400 8 H 0.156469 9 H 0.152438 10 H 0.154699 11 C -0.193715 12 H 0.162619 13 H 0.162139 14 H 0.138628 15 C -0.152707 16 H 0.168038 17 C -0.116142 18 H 0.170203 19 H 0.192613 20 H 0.189849 21 O -0.473414 22 O -0.446714 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.052253 2 C -0.024623 3 C 0.606967 4 O -0.440048 5 C 0.615962 6 O -0.409146 7 C 0.284206 11 C 0.269671 15 C 0.015331 17 C 0.054060 21 O -0.473414 22 O -0.446714 APT charges: 1 1 C -0.380982 2 C -0.348313 3 C 1.328903 4 O -0.818267 5 C 1.409053 6 O -0.745447 7 C -0.104832 8 H 0.152704 9 H 0.138056 10 H 0.153306 11 C -0.154172 12 H 0.162003 13 H 0.162860 14 H 0.131121 15 C -0.159102 16 H 0.201734 17 C -0.110742 18 H 0.203929 19 H 0.177572 20 H 0.174596 21 O -0.768797 22 O -0.805157 Sum of APT charges = 0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.203410 2 C -0.173717 3 C 1.328903 4 O -0.818267 5 C 1.409053 6 O -0.745447 7 C 0.339233 11 C 0.301812 15 C 0.042632 17 C 0.093188 21 O -0.768797 22 O -0.805157 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8842 Y= -3.5054 Z= 4.7324 Tot= 6.1833 N-N= 4.379463120035D+02 E-N=-7.905947284314D+02 KE=-3.987810342360D+01 Exact polarizability: 79.047 1.471 62.955 -7.676 -5.169 86.072 Approx polarizability: 54.240 1.179 43.667 -8.156 -6.208 73.207 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.6524 -1.5218 -1.0639 0.0111 0.0468 0.2345 Low frequencies --- 27.4220 47.2716 80.6770 Diagonal vibrational polarizability: 135.4282785 30.6588807 31.2701341 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 -- 27.4214 47.2715 80.6770 Red. masses -- 7.3594 1.0279 7.3250 Frc consts -- 0.0033 0.0014 0.0281 IR Inten -- 3.3471 0.0100 0.3900 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.03 0.00 0.00 0.00 0.01 -0.01 0.04 2 6 0.03 -0.04 -0.05 0.00 0.00 0.01 0.00 -0.01 0.06 3 6 -0.01 -0.09 -0.08 0.00 0.00 0.00 0.04 0.03 -0.01 4 8 0.19 0.17 -0.04 -0.01 -0.01 0.00 -0.09 -0.02 -0.06 5 6 -0.08 0.05 0.06 0.00 0.00 -0.01 -0.06 0.00 -0.01 6 8 0.00 -0.01 0.13 -0.01 0.00 -0.01 0.27 -0.06 0.11 7 6 0.23 0.22 -0.06 0.01 0.01 0.02 -0.16 -0.09 -0.16 8 1 0.20 0.23 -0.07 -0.36 -0.38 -0.18 -0.27 -0.14 -0.21 9 1 0.30 0.19 -0.03 0.14 0.05 0.58 -0.20 -0.06 -0.09 10 1 0.24 0.28 -0.08 0.27 0.38 -0.35 -0.05 -0.12 -0.26 11 6 0.07 -0.07 0.14 -0.01 0.01 -0.01 0.21 -0.04 0.09 12 1 0.06 -0.09 0.18 -0.01 0.01 -0.01 0.36 -0.05 0.15 13 1 0.08 -0.09 0.15 0.00 -0.01 0.00 0.13 0.12 0.05 14 1 0.11 -0.07 0.08 0.00 0.02 -0.01 0.12 -0.18 0.06 15 6 -0.03 -0.01 0.01 0.00 0.00 0.00 0.00 0.02 0.06 16 1 -0.05 0.01 0.05 0.00 0.01 0.00 0.00 0.01 0.06 17 6 0.00 -0.06 -0.05 0.00 0.00 0.01 -0.01 0.04 0.08 18 1 0.00 -0.10 -0.10 0.00 0.00 0.01 -0.03 0.08 0.11 19 1 0.06 0.08 0.06 0.00 0.00 0.00 0.02 -0.02 0.06 20 1 0.11 -0.03 -0.07 0.00 -0.01 0.01 -0.01 -0.04 0.09 21 8 -0.19 -0.31 -0.14 0.01 0.00 0.00 0.19 0.11 -0.02 22 8 -0.23 0.11 0.02 0.00 -0.01 -0.01 -0.39 0.05 -0.15 4 5 6 A A A Frequencies -- 82.8584 97.8895 144.0490 Red. masses -- 6.1548 3.7650 3.4480 Frc consts -- 0.0249 0.0213 0.0422 IR Inten -- 2.2879 0.8386 4.9193 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.01 -0.01 -0.01 -0.12 -0.03 0.02 -0.04 2 6 0.02 -0.09 0.03 -0.04 0.01 0.12 -0.02 -0.04 0.00 3 6 0.10 -0.01 0.03 -0.04 0.00 0.07 -0.04 -0.06 0.00 4 8 0.00 -0.08 -0.01 -0.10 0.09 0.02 -0.09 -0.12 -0.01 5 6 -0.13 -0.02 -0.03 0.00 -0.01 -0.02 0.01 0.01 0.00 6 8 -0.30 0.00 -0.08 -0.05 -0.07 0.03 0.23 -0.04 0.09 7 6 0.22 0.16 0.01 -0.09 0.11 -0.14 0.11 0.09 0.05 8 1 0.31 0.35 0.06 -0.19 0.19 -0.17 0.16 0.18 0.08 9 1 0.41 0.06 -0.15 -0.06 0.10 -0.16 0.29 0.01 0.01 10 1 0.10 0.24 0.11 -0.03 0.08 -0.20 0.02 0.22 0.10 11 6 -0.10 -0.05 -0.01 -0.03 -0.14 0.01 -0.23 0.07 -0.08 12 1 -0.18 -0.06 -0.02 0.04 -0.17 0.09 -0.25 0.10 -0.15 13 1 -0.04 -0.20 0.11 -0.07 -0.07 -0.01 -0.25 0.19 -0.35 14 1 0.05 0.07 -0.07 -0.06 -0.23 -0.05 -0.48 -0.02 0.15 15 6 0.04 -0.03 0.02 0.20 -0.04 -0.13 0.03 0.03 -0.03 16 1 0.05 0.00 0.02 0.33 -0.10 -0.29 0.05 0.08 -0.04 17 6 0.05 -0.06 0.04 0.14 0.07 0.12 0.04 -0.01 0.01 18 1 0.07 -0.07 0.05 0.20 0.13 0.26 0.07 -0.03 0.03 19 1 0.04 -0.02 0.01 -0.14 0.04 -0.25 -0.04 0.03 -0.05 20 1 -0.01 -0.09 0.04 -0.13 -0.07 0.19 -0.01 -0.06 0.02 21 8 0.28 0.16 0.05 0.00 -0.07 0.01 0.00 -0.01 0.01 22 8 -0.19 0.01 -0.04 0.06 0.06 0.04 -0.03 0.03 -0.01 7 8 9 A A A Frequencies -- 181.1734 191.7604 213.5939 Red. masses -- 4.3982 3.6757 1.0711 Frc consts -- 0.0851 0.0796 0.0288 IR Inten -- 7.2126 0.9581 0.4836 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.07 0.00 -0.01 0.03 0.05 0.01 0.00 0.01 2 6 0.04 0.03 0.01 0.01 -0.02 -0.01 0.01 0.00 0.00 3 6 0.10 0.10 0.01 0.00 -0.02 0.13 0.00 -0.01 0.00 4 8 0.24 0.23 0.05 -0.03 0.07 0.10 0.00 -0.01 0.00 5 6 -0.01 -0.05 0.00 0.00 0.03 0.02 -0.01 0.01 0.01 6 8 0.00 -0.08 0.01 0.04 0.08 -0.01 -0.03 0.03 -0.01 7 6 -0.06 -0.10 0.04 -0.07 0.06 -0.16 0.01 0.00 0.00 8 1 -0.08 -0.27 0.02 -0.24 0.15 -0.22 0.01 0.01 0.00 9 1 -0.35 0.04 0.12 -0.06 0.05 -0.19 0.02 0.00 0.00 10 1 0.04 -0.28 -0.01 0.06 -0.02 -0.27 0.01 0.01 0.00 11 6 -0.26 -0.01 -0.08 0.00 0.12 -0.02 0.00 0.03 0.00 12 1 -0.25 0.01 -0.12 -0.15 0.14 -0.10 0.55 0.00 0.22 13 1 -0.29 0.08 -0.22 0.07 0.00 -0.03 -0.26 0.52 0.00 14 1 -0.42 -0.08 0.05 0.04 0.24 0.06 -0.24 -0.44 -0.21 15 6 0.04 -0.07 -0.01 0.01 -0.11 -0.03 0.00 -0.02 0.00 16 1 0.04 -0.13 -0.02 -0.02 -0.10 0.00 0.00 -0.05 -0.01 17 6 0.01 0.02 0.01 0.07 -0.27 -0.15 0.00 -0.02 -0.01 18 1 -0.03 0.08 0.02 0.14 -0.49 -0.30 0.00 -0.03 -0.03 19 1 0.05 -0.06 -0.01 0.00 0.06 0.03 0.01 0.01 0.01 20 1 -0.02 0.03 0.01 0.03 0.14 -0.15 0.02 0.01 -0.02 21 8 0.02 0.03 0.00 0.01 0.00 0.13 0.00 -0.01 0.01 22 8 -0.11 -0.03 -0.04 -0.01 -0.03 -0.01 0.00 -0.01 0.00 10 11 12 A A A Frequencies -- 259.1190 283.7456 295.4575 Red. masses -- 3.7496 4.5876 3.9966 Frc consts -- 0.1483 0.2176 0.2056 IR Inten -- 6.4504 11.3229 6.6776 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.03 -0.11 -0.17 0.04 -0.11 -0.06 0.09 0.09 2 6 -0.11 -0.10 0.03 -0.10 -0.18 -0.04 -0.04 0.00 0.08 3 6 -0.02 -0.02 -0.06 0.01 -0.09 0.05 -0.03 0.02 0.00 4 8 0.05 0.05 -0.05 0.15 0.05 0.08 -0.06 0.11 -0.05 5 6 -0.09 -0.03 0.05 -0.08 0.03 -0.10 0.00 0.08 -0.02 6 8 0.01 0.02 0.03 0.03 -0.06 0.01 0.03 0.08 -0.01 7 6 -0.01 -0.04 0.09 0.03 -0.06 -0.09 -0.10 0.05 0.20 8 1 0.07 -0.15 0.11 -0.09 -0.04 -0.14 0.07 -0.10 0.26 9 1 -0.10 0.00 0.13 -0.06 -0.02 -0.10 -0.18 0.09 0.26 10 1 -0.06 -0.05 0.13 0.15 -0.18 -0.18 -0.21 0.08 0.30 11 6 0.05 0.26 0.12 0.01 -0.08 0.00 0.00 -0.15 -0.09 12 1 0.09 0.36 -0.06 0.11 -0.09 0.05 -0.07 -0.26 0.09 13 1 0.05 0.23 0.24 -0.05 0.03 0.00 0.03 -0.17 -0.21 14 1 0.07 0.34 0.18 -0.04 -0.16 -0.04 0.01 -0.21 -0.18 15 6 0.05 -0.08 -0.14 -0.13 0.27 0.03 -0.02 0.02 0.05 16 1 0.14 -0.09 -0.25 -0.15 0.60 0.12 -0.02 0.06 0.06 17 6 0.02 -0.05 0.03 -0.02 -0.05 0.01 0.04 -0.15 -0.01 18 1 0.08 -0.03 0.13 0.09 -0.15 0.04 0.14 -0.37 -0.11 19 1 -0.19 0.06 -0.23 -0.13 -0.01 -0.04 -0.07 0.06 0.09 20 1 -0.17 -0.16 0.09 -0.13 -0.21 -0.01 0.00 0.05 0.02 21 8 0.12 -0.01 -0.11 0.08 0.03 0.09 0.17 -0.10 -0.14 22 8 0.00 -0.02 0.09 0.11 0.08 0.03 0.04 0.00 -0.05 13 14 15 A A A Frequencies -- 377.4375 402.3991 459.9410 Red. masses -- 4.2946 5.2233 6.7613 Frc consts -- 0.3605 0.4983 0.8427 IR Inten -- 1.8021 5.4699 29.0714 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.09 0.06 -0.01 0.02 0.00 0.02 0.05 -0.13 2 6 -0.07 -0.03 0.07 0.01 0.01 -0.03 0.07 0.06 -0.18 3 6 -0.02 -0.04 -0.08 -0.03 0.04 -0.10 0.04 -0.02 0.16 4 8 0.12 -0.04 -0.02 -0.02 0.03 -0.10 -0.04 -0.01 0.15 5 6 -0.08 0.12 0.08 -0.06 -0.04 0.06 -0.07 0.06 0.09 6 8 0.05 0.24 0.03 -0.04 -0.05 0.07 -0.01 0.10 0.10 7 6 0.11 -0.09 -0.09 -0.03 0.02 0.01 -0.03 0.03 0.02 8 1 0.03 -0.05 -0.12 0.05 -0.05 0.04 -0.11 0.12 0.00 9 1 0.09 -0.08 -0.11 -0.05 0.04 0.05 0.01 0.00 -0.02 10 1 0.16 -0.12 -0.14 -0.08 0.06 0.05 0.02 -0.01 -0.01 11 6 0.00 -0.10 -0.08 -0.03 -0.02 0.12 -0.04 -0.03 0.09 12 1 -0.20 -0.27 0.18 0.06 0.01 0.09 -0.11 -0.08 0.17 13 1 0.08 -0.21 -0.27 -0.06 0.04 0.15 -0.01 -0.06 0.02 14 1 0.05 -0.14 -0.19 -0.04 -0.04 0.11 -0.02 -0.04 0.05 15 6 0.03 -0.11 -0.06 0.14 0.22 0.06 -0.04 0.10 -0.15 16 1 0.15 -0.30 -0.22 0.13 0.51 0.14 -0.08 0.10 -0.11 17 6 -0.03 0.02 0.11 0.25 -0.06 -0.05 -0.08 0.22 -0.14 18 1 -0.02 0.09 0.19 0.42 -0.33 -0.13 -0.23 0.48 -0.05 19 1 -0.14 0.22 -0.06 0.00 0.01 0.01 0.09 0.19 -0.16 20 1 0.00 -0.13 0.14 0.01 0.02 -0.03 0.05 0.15 -0.25 21 8 -0.06 0.10 0.02 -0.14 0.14 -0.02 0.20 -0.20 0.01 22 8 0.01 -0.14 -0.01 -0.02 -0.29 -0.04 -0.02 -0.29 -0.06 16 17 18 A A A Frequencies -- 553.6821 607.9150 647.1981 Red. masses -- 5.0618 4.8749 7.8901 Frc consts -- 0.9143 1.0615 1.9472 IR Inten -- 9.7908 1.1637 6.1505 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.14 0.05 -0.02 -0.15 -0.11 0.03 0.01 -0.04 2 6 -0.06 0.23 0.16 -0.06 0.06 0.02 -0.16 0.02 0.06 3 6 0.06 0.23 0.05 0.14 0.26 0.06 -0.24 -0.12 -0.04 4 8 0.04 -0.13 0.08 -0.02 -0.08 0.03 0.06 0.00 0.09 5 6 0.00 0.06 -0.11 -0.02 -0.16 0.13 0.59 -0.08 0.23 6 8 -0.03 -0.15 0.03 0.04 0.12 -0.06 -0.10 0.06 0.00 7 6 0.13 -0.10 -0.06 0.04 -0.03 -0.02 0.04 -0.04 -0.01 8 1 -0.03 0.08 -0.11 -0.03 0.06 -0.04 -0.09 0.06 -0.06 9 1 0.20 -0.14 -0.14 0.09 -0.06 -0.06 0.05 -0.05 -0.07 10 1 0.20 -0.13 -0.13 0.07 -0.04 -0.05 0.12 -0.09 -0.08 11 6 -0.05 0.01 0.11 0.06 -0.01 -0.17 -0.03 0.00 0.04 12 1 0.06 0.14 -0.09 -0.04 -0.15 0.06 -0.03 -0.02 0.07 13 1 -0.07 0.05 0.23 0.08 -0.04 -0.26 -0.04 0.02 -0.01 14 1 -0.06 0.06 0.18 0.06 -0.07 -0.23 -0.05 -0.03 0.03 15 6 -0.04 0.00 -0.01 0.00 0.09 0.00 -0.04 0.09 -0.08 16 1 0.05 -0.12 -0.14 -0.06 0.42 0.13 -0.08 0.25 0.00 17 6 -0.03 -0.05 0.02 0.04 -0.03 -0.02 -0.01 -0.02 -0.01 18 1 0.08 -0.34 -0.16 0.13 -0.18 -0.07 0.15 -0.19 0.01 19 1 -0.25 0.04 -0.02 -0.12 -0.16 -0.17 -0.33 -0.14 -0.25 20 1 -0.14 0.28 0.11 -0.39 0.10 0.03 -0.07 -0.03 0.07 21 8 0.02 -0.08 -0.11 -0.03 -0.07 -0.07 0.06 0.04 -0.07 22 8 0.06 -0.03 -0.13 -0.10 0.01 0.21 -0.14 0.01 -0.10 19 20 21 A A A Frequencies -- 677.7650 801.3155 821.5109 Red. masses -- 6.6515 3.9939 4.0614 Frc consts -- 1.8002 1.5110 1.6149 IR Inten -- 31.9603 16.8958 13.9386 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.14 -0.19 0.20 0.09 0.17 -0.01 -0.14 2 6 0.06 -0.18 0.06 0.05 0.03 -0.03 0.14 0.20 0.20 3 6 0.37 0.14 0.04 0.12 -0.05 0.04 -0.10 -0.15 -0.01 4 8 -0.07 0.00 -0.18 -0.01 0.02 -0.12 0.02 0.03 -0.05 5 6 0.18 0.10 0.00 0.08 -0.06 0.14 -0.11 -0.01 0.01 6 8 -0.04 0.09 0.07 -0.02 -0.14 -0.07 0.01 -0.01 0.00 7 6 -0.04 0.04 0.01 0.00 0.00 -0.02 0.02 -0.02 -0.01 8 1 0.20 -0.17 0.09 0.20 -0.20 0.05 0.10 -0.10 0.01 9 1 -0.08 0.06 0.11 -0.06 0.04 0.07 0.01 0.00 0.02 10 1 -0.18 0.13 0.13 -0.11 0.08 0.08 -0.03 0.03 0.03 11 6 -0.05 0.00 0.13 0.05 -0.01 -0.14 0.02 0.00 -0.04 12 1 -0.06 -0.02 0.16 0.13 0.11 -0.30 0.01 0.00 -0.03 13 1 -0.04 0.00 0.08 0.01 0.03 -0.01 0.01 0.00 -0.03 14 1 -0.04 -0.01 0.10 0.03 0.04 -0.05 0.02 0.01 -0.04 15 6 -0.14 0.01 -0.12 -0.01 0.08 -0.05 -0.12 0.05 -0.14 16 1 -0.13 0.22 -0.08 0.24 -0.24 -0.41 -0.15 0.25 -0.07 17 6 -0.11 -0.14 0.13 -0.01 0.04 -0.01 -0.12 -0.05 0.10 18 1 -0.06 -0.09 0.24 -0.02 0.02 -0.05 0.09 -0.59 -0.22 19 1 0.03 0.06 -0.17 -0.24 0.21 -0.03 0.15 0.07 -0.20 20 1 -0.18 -0.27 0.18 0.30 0.10 -0.14 0.30 0.10 0.21 21 8 -0.11 -0.05 0.13 0.01 -0.04 0.12 0.02 0.02 0.05 22 8 0.02 -0.01 -0.16 -0.08 -0.03 0.10 -0.01 -0.04 0.06 22 23 24 A A A Frequencies -- 870.4597 884.7152 926.7947 Red. masses -- 1.3008 2.2845 1.8222 Frc consts -- 0.5807 1.0535 0.9222 IR Inten -- 79.1462 7.5612 15.0505 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.01 -0.08 -0.05 -0.02 0.01 -0.06 -0.04 2 6 -0.04 -0.03 -0.03 -0.04 0.10 0.03 -0.01 0.06 0.04 3 6 0.02 -0.01 0.01 -0.01 -0.07 0.06 -0.05 -0.01 0.04 4 8 0.00 0.00 -0.01 0.00 0.03 -0.12 0.00 0.02 -0.05 5 6 0.01 -0.01 -0.01 0.01 -0.01 -0.04 0.00 -0.05 -0.04 6 8 0.00 0.03 0.01 0.00 0.04 0.01 0.01 0.05 0.01 7 6 0.00 0.00 0.00 0.05 -0.04 -0.05 0.04 -0.03 -0.03 8 1 0.03 -0.03 0.01 0.28 -0.27 0.04 0.15 -0.14 0.02 9 1 -0.01 0.01 0.01 -0.02 0.01 0.07 0.01 -0.01 0.03 10 1 -0.02 0.01 0.01 -0.09 0.07 0.07 -0.04 0.03 0.03 11 6 -0.01 0.00 0.02 -0.02 0.00 0.04 -0.02 0.01 0.05 12 1 -0.04 -0.03 0.06 -0.04 -0.05 0.11 -0.08 -0.07 0.16 13 1 0.01 -0.02 -0.01 0.00 -0.01 0.00 0.02 -0.03 -0.03 14 1 0.00 -0.01 -0.01 -0.01 -0.01 0.01 0.00 -0.03 -0.02 15 6 0.00 0.05 0.04 0.07 -0.11 0.07 -0.05 0.13 0.06 16 1 0.14 -0.52 -0.23 -0.19 0.30 0.43 0.23 -0.47 -0.37 17 6 -0.02 0.12 -0.01 0.02 0.09 -0.07 0.04 -0.12 -0.05 18 1 0.23 -0.55 -0.39 -0.11 0.02 -0.31 -0.16 0.43 0.28 19 1 0.07 -0.13 0.10 -0.40 -0.11 -0.25 0.00 -0.23 0.07 20 1 -0.17 -0.18 0.13 -0.18 0.11 0.00 -0.03 0.25 -0.12 21 8 0.00 -0.01 0.02 0.03 -0.03 0.10 0.01 -0.01 0.03 22 8 0.00 0.01 -0.01 0.01 0.02 -0.03 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 962.5243 1000.1611 1045.4522 Red. masses -- 2.9293 1.5106 1.0691 Frc consts -- 1.5990 0.8903 0.6885 IR Inten -- 48.7762 7.3017 1.5803 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.05 0.10 -0.02 -0.02 0.07 0.02 -0.01 -0.01 2 6 -0.19 -0.07 0.08 -0.03 -0.01 -0.07 -0.01 -0.02 0.00 3 6 -0.04 0.04 0.07 -0.03 0.03 0.05 0.02 0.00 -0.01 4 8 -0.03 0.03 -0.06 -0.01 0.01 -0.02 0.01 -0.02 0.00 5 6 -0.04 0.07 0.04 0.01 -0.05 -0.04 -0.01 0.00 -0.01 6 8 -0.01 -0.05 0.01 0.01 0.02 -0.01 0.01 0.00 0.00 7 6 0.08 -0.07 -0.05 0.03 -0.02 -0.03 -0.02 0.02 0.01 8 1 0.22 -0.22 0.02 0.13 -0.13 0.01 -0.06 0.04 -0.01 9 1 0.00 -0.01 0.04 -0.01 0.01 0.03 -0.01 0.01 -0.01 10 1 -0.04 0.02 0.04 -0.04 0.02 0.03 0.02 -0.03 -0.02 11 6 0.02 -0.02 -0.07 -0.02 0.01 0.04 -0.01 0.01 0.01 12 1 0.11 0.10 -0.22 -0.07 -0.08 0.17 0.00 -0.02 0.05 13 1 -0.02 0.03 0.06 0.02 -0.03 -0.04 0.00 -0.02 0.04 14 1 0.01 0.04 0.02 0.00 -0.03 -0.03 0.05 0.00 -0.07 15 6 0.00 0.04 -0.11 0.01 -0.04 -0.08 -0.01 0.02 0.02 16 1 -0.32 -0.13 0.24 0.12 0.33 -0.13 -0.29 -0.37 0.26 17 6 0.00 0.03 -0.12 -0.03 0.04 0.08 -0.01 0.02 0.01 18 1 0.24 0.13 0.30 0.32 -0.24 0.22 0.33 -0.11 0.30 19 1 0.30 0.14 0.16 0.22 -0.17 0.34 -0.35 0.05 -0.37 20 1 -0.39 -0.05 0.11 0.22 0.37 -0.39 0.31 0.23 -0.25 21 8 0.01 -0.02 0.03 0.01 -0.01 0.01 0.00 0.00 0.00 22 8 0.00 -0.02 0.02 0.00 0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1061.6494 1068.0099 1068.8301 Red. masses -- 1.2843 1.3755 2.0243 Frc consts -- 0.8528 0.9244 1.3625 IR Inten -- 4.8532 1.6219 58.5055 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.02 0.00 0.02 0.03 0.03 0.05 0.10 2 6 0.00 0.00 -0.02 -0.02 0.01 0.02 -0.04 0.00 0.09 3 6 -0.01 0.01 0.01 0.02 -0.01 -0.01 0.06 -0.03 -0.04 4 8 -0.02 0.00 0.00 0.06 0.02 -0.01 0.01 -0.05 -0.01 5 6 -0.01 0.02 0.00 -0.01 -0.03 -0.02 -0.02 -0.09 -0.05 6 8 -0.05 0.02 0.00 -0.01 0.00 -0.02 0.01 -0.01 -0.07 7 6 0.03 0.00 0.00 -0.12 -0.06 0.00 0.00 0.09 0.04 8 1 0.02 -0.07 -0.01 0.00 0.32 0.06 -0.18 -0.01 -0.05 9 1 -0.11 0.06 0.01 0.60 -0.33 -0.03 -0.32 0.18 -0.03 10 1 0.03 -0.08 0.00 -0.23 0.47 0.01 0.19 -0.32 -0.06 11 6 0.12 -0.04 0.02 0.03 0.01 0.04 0.01 0.05 0.10 12 1 -0.14 0.10 -0.28 -0.12 -0.05 0.08 -0.27 -0.20 0.40 13 1 0.02 0.20 -0.49 0.04 0.03 -0.22 0.09 -0.02 -0.38 14 1 -0.43 -0.10 0.58 -0.12 -0.07 0.11 -0.08 -0.13 -0.01 15 6 0.00 0.00 0.02 0.00 0.01 -0.03 0.01 0.03 -0.09 16 1 0.00 -0.06 0.01 -0.05 0.01 0.02 -0.05 0.10 -0.01 17 6 0.00 0.00 0.02 0.00 0.01 -0.03 -0.01 0.02 -0.09 18 1 0.04 -0.04 0.03 0.04 0.03 0.04 -0.06 0.12 -0.05 19 1 -0.02 0.02 -0.05 -0.02 -0.04 0.04 -0.10 -0.10 0.05 20 1 0.02 0.08 -0.09 -0.01 -0.03 0.05 0.13 -0.18 0.20 21 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 22 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.02 31 32 33 A A A Frequencies -- 1094.5485 1102.9138 1117.1469 Red. masses -- 1.4810 2.9195 1.7689 Frc consts -- 1.0454 2.0924 1.3007 IR Inten -- 26.3221 41.5579 47.7169 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.03 0.06 0.00 -0.06 0.03 0.05 0.01 0.02 2 6 -0.08 -0.09 0.05 -0.07 0.06 0.04 -0.01 -0.03 -0.01 3 6 0.02 0.02 -0.01 0.02 -0.05 0.01 -0.03 0.04 0.02 4 8 -0.03 0.03 -0.01 0.16 -0.15 -0.08 0.07 -0.08 0.09 5 6 -0.02 0.01 -0.01 -0.01 0.02 -0.01 -0.01 0.01 0.00 6 8 0.01 0.01 0.01 0.00 0.06 0.05 0.00 -0.02 0.00 7 6 0.02 -0.04 0.02 -0.16 0.18 0.05 -0.07 0.09 -0.13 8 1 -0.09 0.11 -0.01 -0.14 0.06 -0.01 0.50 -0.44 0.09 9 1 0.08 -0.07 -0.04 -0.10 0.09 -0.07 -0.13 0.14 0.25 10 1 0.05 -0.01 -0.03 0.07 -0.12 -0.09 -0.38 0.24 0.20 11 6 0.00 -0.02 -0.01 0.00 -0.08 -0.05 0.01 0.03 0.00 12 1 0.06 0.05 -0.10 0.24 0.20 -0.42 -0.05 -0.05 0.10 13 1 -0.03 0.02 0.09 -0.11 0.06 0.35 0.04 -0.03 -0.10 14 1 0.00 0.03 0.05 -0.03 0.12 0.20 0.00 -0.04 -0.05 15 6 0.01 0.02 0.01 0.00 0.00 -0.02 0.00 0.01 0.01 16 1 0.32 0.23 -0.30 0.11 0.14 -0.13 0.08 0.04 -0.07 17 6 -0.02 0.02 0.00 -0.01 0.01 -0.03 0.00 -0.01 0.02 18 1 -0.34 0.02 -0.40 0.10 0.01 0.10 -0.12 0.01 -0.11 19 1 -0.29 0.02 -0.30 0.01 -0.30 0.20 -0.12 0.13 -0.20 20 1 0.29 0.22 -0.25 -0.20 0.24 -0.11 0.05 -0.04 0.01 21 8 -0.01 0.00 0.00 0.01 -0.02 0.04 0.00 0.01 -0.04 22 8 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1135.8336 1165.3856 1166.3261 Red. masses -- 2.0542 2.2126 1.6654 Frc consts -- 1.5614 1.7705 1.3348 IR Inten -- 20.8536 122.5714 50.0995 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.04 0.02 -0.05 0.07 -0.07 0.01 -0.09 2 6 0.02 0.02 0.01 0.01 0.06 -0.04 -0.05 -0.04 0.11 3 6 0.05 -0.01 -0.05 0.06 -0.04 -0.05 0.04 0.01 -0.02 4 8 -0.05 0.03 0.08 -0.04 0.03 0.05 -0.01 0.00 0.03 5 6 -0.01 -0.08 -0.03 -0.01 0.03 -0.04 0.02 -0.01 -0.02 6 8 0.05 0.11 -0.08 -0.06 -0.02 0.16 -0.04 0.00 0.09 7 6 0.03 -0.03 -0.05 0.02 -0.02 -0.01 0.00 0.00 -0.02 8 1 0.15 -0.10 0.02 0.01 0.02 0.00 0.05 -0.02 0.01 9 1 -0.04 0.03 0.12 -0.02 0.01 0.07 -0.01 0.02 0.07 10 1 -0.15 0.11 0.11 -0.05 0.03 0.05 -0.06 0.03 0.04 11 6 -0.06 -0.13 0.08 0.06 0.06 -0.14 0.03 0.02 -0.08 12 1 0.20 0.18 -0.37 -0.06 -0.06 0.11 -0.01 -0.02 0.03 13 1 -0.16 0.07 0.37 0.03 0.04 -0.04 0.00 0.03 0.02 14 1 -0.05 0.10 0.28 0.03 0.04 -0.07 0.00 0.03 -0.01 15 6 0.00 0.02 -0.05 -0.03 -0.02 0.01 0.04 0.02 -0.04 16 1 -0.07 0.00 0.02 0.22 0.23 -0.24 -0.26 -0.20 0.26 17 6 0.00 0.00 -0.06 -0.03 0.01 -0.08 0.03 0.02 -0.01 18 1 0.11 0.04 0.11 0.32 -0.03 0.35 -0.22 0.07 -0.28 19 1 -0.15 -0.22 0.05 -0.40 -0.42 -0.05 0.25 -0.31 0.39 20 1 0.31 -0.31 0.23 0.10 -0.28 0.22 0.54 0.09 -0.10 21 8 -0.01 0.01 -0.02 0.00 0.00 0.00 -0.01 0.01 -0.01 22 8 -0.01 0.01 0.03 0.02 0.00 -0.03 0.00 -0.01 -0.01 37 38 39 A A A Frequencies -- 1209.9183 1231.3597 1236.0230 Red. masses -- 2.3838 2.0492 1.0592 Frc consts -- 2.0560 1.8306 0.9534 IR Inten -- 26.4822 21.1226 32.4400 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.13 0.00 0.05 -0.02 0.00 0.00 0.00 2 6 -0.06 -0.01 0.13 0.05 -0.06 -0.01 0.00 0.00 0.00 3 6 0.04 -0.01 -0.04 -0.12 0.12 0.14 -0.01 0.01 0.01 4 8 0.00 -0.01 0.02 0.03 -0.02 -0.08 0.00 0.00 -0.01 5 6 0.01 0.05 0.06 0.01 -0.10 -0.06 0.00 -0.01 0.00 6 8 0.01 -0.02 -0.06 -0.01 0.03 0.05 0.00 0.00 0.00 7 6 0.00 0.01 -0.01 -0.01 0.01 0.05 -0.04 -0.05 -0.02 8 1 0.00 0.01 -0.01 0.05 -0.24 0.02 0.48 0.48 0.24 9 1 0.00 0.01 0.06 0.03 -0.08 -0.44 -0.20 0.12 0.37 10 1 -0.06 0.01 0.05 0.20 0.12 -0.23 0.34 0.00 -0.37 11 6 -0.02 0.00 0.04 0.01 0.00 -0.04 -0.01 0.01 -0.01 12 1 0.01 0.02 -0.03 0.06 -0.05 0.09 0.13 0.01 0.03 13 1 0.03 -0.05 -0.08 0.00 -0.02 0.13 0.07 -0.12 -0.02 14 1 0.02 -0.05 -0.07 -0.09 0.07 0.18 -0.05 0.00 0.06 15 6 -0.03 -0.09 0.16 -0.01 -0.02 0.04 0.00 0.00 0.00 16 1 0.35 0.27 -0.23 0.06 0.04 -0.04 0.00 0.00 0.00 17 6 -0.05 0.06 -0.16 -0.01 0.01 -0.04 0.00 0.00 0.00 18 1 0.36 -0.03 0.29 0.06 0.00 0.05 0.01 0.00 0.01 19 1 0.38 0.33 0.05 0.01 0.16 -0.10 0.01 0.02 -0.01 20 1 0.35 0.05 -0.03 0.45 -0.39 0.25 0.02 -0.02 0.01 21 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1244.9800 1249.4663 1253.2016 Red. masses -- 1.0917 1.1677 1.0811 Frc consts -- 0.9970 1.0740 1.0004 IR Inten -- 30.1011 18.2170 26.8564 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.03 0.00 0.00 0.01 0.00 2 6 0.01 -0.01 0.00 0.02 -0.02 0.01 0.00 0.00 0.01 3 6 -0.02 0.02 0.02 -0.03 0.02 0.03 0.02 -0.02 -0.02 4 8 0.01 0.00 -0.02 0.01 0.00 -0.03 0.00 0.00 0.02 5 6 0.00 -0.02 -0.01 0.01 -0.05 -0.03 0.00 -0.01 -0.01 6 8 -0.01 0.01 0.01 0.00 0.01 0.02 0.00 0.00 0.00 7 6 0.01 0.02 -0.04 0.00 0.01 -0.04 0.00 0.00 0.01 8 1 -0.20 0.09 -0.09 -0.05 0.22 -0.02 0.02 -0.03 0.01 9 1 0.26 -0.04 0.35 0.17 0.00 0.42 -0.07 0.01 -0.08 10 1 -0.16 -0.40 0.27 -0.06 -0.35 0.14 0.00 0.11 -0.03 11 6 -0.03 0.02 -0.02 0.04 -0.04 -0.01 -0.03 -0.05 -0.03 12 1 0.44 0.01 0.13 -0.43 -0.08 -0.01 0.28 -0.17 0.35 13 1 0.21 -0.37 -0.10 -0.27 0.48 0.17 -0.13 0.27 -0.27 14 1 -0.15 0.06 0.22 0.16 0.09 -0.07 0.28 0.61 0.30 15 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.02 0.00 -0.01 0.01 -0.01 -0.01 17 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.02 -0.01 0.01 0.01 -0.01 0.00 19 1 -0.01 0.02 -0.02 0.04 0.14 -0.05 0.04 0.08 -0.01 20 1 0.04 -0.05 0.03 -0.01 -0.02 0.02 -0.12 0.09 -0.05 21 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1276.2467 1289.4121 1326.2649 Red. masses -- 2.1282 1.6846 3.0090 Frc consts -- 2.0423 1.6502 3.1184 IR Inten -- 126.7672 94.0348 14.9042 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.11 0.01 -0.05 -0.12 0.07 0.13 0.21 -0.12 2 6 -0.14 0.11 -0.12 -0.07 0.08 -0.02 -0.18 0.08 -0.12 3 6 0.00 0.03 0.04 0.05 -0.04 -0.05 0.05 -0.03 -0.03 4 8 0.01 -0.01 -0.04 -0.01 0.00 0.02 0.02 -0.02 -0.01 5 6 -0.01 0.12 0.07 0.02 -0.07 -0.05 -0.01 -0.05 -0.01 6 8 0.01 -0.04 -0.04 -0.01 0.03 0.04 0.01 0.00 -0.03 7 6 -0.02 0.01 0.00 0.01 0.00 0.00 0.03 -0.03 0.00 8 1 0.02 0.02 0.01 -0.05 0.02 -0.01 -0.21 0.24 -0.08 9 1 0.14 -0.05 0.07 -0.08 0.03 -0.03 -0.30 0.12 0.05 10 1 0.06 -0.16 -0.02 -0.04 0.09 0.02 -0.18 0.27 0.12 11 6 -0.02 -0.02 0.05 0.02 0.02 -0.05 0.02 0.01 -0.04 12 1 0.04 0.04 -0.06 -0.05 -0.07 0.11 -0.11 -0.18 0.27 13 1 -0.06 0.17 -0.33 0.02 -0.09 0.27 -0.02 -0.04 0.40 14 1 0.26 0.15 -0.14 -0.19 -0.07 0.15 -0.25 -0.02 0.28 15 6 0.00 0.02 -0.01 0.01 0.05 -0.03 -0.03 -0.08 0.11 16 1 -0.03 -0.02 0.03 -0.04 -0.05 0.02 0.06 0.03 0.03 17 6 0.04 -0.05 0.06 0.01 -0.02 0.01 0.04 -0.04 0.10 18 1 -0.08 0.02 -0.04 -0.03 0.00 -0.03 -0.05 -0.01 0.03 19 1 0.03 -0.03 0.02 0.34 0.77 -0.18 -0.02 -0.22 0.04 20 1 0.60 -0.40 0.22 0.07 -0.02 0.03 0.06 -0.09 0.00 21 8 0.02 -0.03 0.03 0.01 -0.01 0.02 0.01 -0.02 0.03 22 8 0.01 0.00 -0.01 0.01 0.02 -0.03 -0.02 -0.02 0.03 46 47 48 A A A Frequencies -- 1334.4030 1359.3563 1712.0547 Red. masses -- 1.2944 1.7969 7.0625 Frc consts -- 1.3580 1.9563 12.1967 IR Inten -- 59.7380 241.6743 3.1506 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 -0.02 -0.04 -0.09 0.02 0.01 0.04 -0.05 2 6 -0.04 0.02 -0.01 0.06 -0.03 0.03 -0.02 0.03 -0.05 3 6 0.05 -0.04 -0.04 -0.03 0.02 0.03 -0.01 0.01 -0.03 4 8 -0.04 0.03 0.04 0.01 -0.01 -0.01 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 -0.01 0.14 0.09 0.02 0.01 -0.03 6 8 0.00 0.00 -0.01 0.03 -0.04 -0.10 0.00 0.00 0.00 7 6 -0.06 0.05 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.35 -0.41 0.13 -0.02 0.04 -0.01 0.00 0.00 0.00 9 1 0.49 -0.21 -0.09 -0.03 0.02 0.02 0.00 0.00 0.00 10 1 0.30 -0.42 -0.20 -0.02 0.02 0.01 0.00 0.00 0.00 11 6 0.01 0.00 -0.02 0.03 0.01 -0.06 0.00 0.00 0.00 12 1 -0.05 -0.07 0.10 -0.21 -0.31 0.46 0.00 0.00 0.00 13 1 -0.01 -0.01 0.16 -0.07 0.02 0.52 -0.01 0.01 0.01 14 1 -0.09 -0.01 0.10 -0.31 0.03 0.41 0.00 0.00 0.00 15 6 -0.01 -0.01 0.02 0.01 0.02 -0.03 0.49 0.15 0.06 16 1 0.01 0.00 0.01 -0.02 0.00 -0.01 0.30 -0.09 0.35 17 6 0.01 -0.01 0.02 -0.01 0.01 -0.03 -0.49 -0.16 -0.04 18 1 -0.01 0.00 0.01 0.01 0.01 -0.01 -0.26 -0.26 0.29 19 1 0.01 -0.02 0.01 -0.09 -0.18 0.06 0.06 -0.04 0.03 20 1 -0.06 0.04 -0.04 0.06 -0.02 0.02 -0.03 -0.08 0.02 21 8 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 -0.02 0.03 22 8 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 -0.02 0.03 49 50 51 A A A Frequencies -- 1783.5534 1824.2014 2656.9426 Red. masses -- 12.8808 12.7289 1.0900 Frc consts -- 24.1415 24.9566 4.5336 IR Inten -- 260.3716 498.4485 77.3603 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 -0.02 0.00 0.02 -0.01 0.00 0.00 0.00 2 6 0.02 -0.01 0.00 -0.06 0.07 -0.02 0.00 0.00 0.00 3 6 -0.07 0.10 -0.15 0.29 -0.39 0.62 0.00 0.00 0.00 4 8 0.00 0.00 0.01 0.00 0.01 -0.03 0.00 0.00 0.00 5 6 -0.32 -0.38 0.60 -0.08 -0.10 0.15 0.00 0.00 0.00 6 8 -0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 8 1 0.02 -0.02 0.00 -0.08 0.08 -0.01 0.00 0.00 0.00 9 1 0.01 0.00 -0.01 -0.03 0.02 0.05 -0.01 -0.03 0.00 10 1 0.01 0.00 -0.01 -0.05 0.00 0.05 -0.01 0.00 -0.01 11 6 0.01 0.00 -0.03 0.00 0.00 0.00 -0.07 -0.04 -0.03 12 1 0.02 0.01 -0.04 0.00 0.01 -0.01 -0.08 0.28 0.15 13 1 -0.01 -0.02 -0.03 0.03 0.00 -0.03 0.79 0.42 0.09 14 1 0.01 -0.01 -0.02 0.01 -0.01 -0.01 0.15 -0.18 0.13 15 6 0.03 0.02 0.00 0.04 0.01 0.01 0.00 0.00 0.00 16 1 0.01 0.00 0.03 0.04 0.00 0.04 -0.01 0.00 -0.01 17 6 -0.03 -0.01 0.00 -0.05 -0.01 -0.01 0.00 0.00 0.00 18 1 -0.03 -0.02 0.02 -0.02 -0.02 0.04 0.00 0.00 0.00 19 1 -0.01 -0.16 0.02 0.03 -0.03 0.02 -0.01 0.01 0.01 20 1 -0.02 0.01 0.00 0.00 -0.10 0.00 0.00 0.00 0.00 21 8 0.04 -0.06 0.11 -0.16 0.24 -0.43 0.00 0.00 0.00 22 8 0.22 0.23 -0.44 0.05 0.05 -0.10 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2670.7402 2679.4795 2679.9267 Red. masses -- 1.0909 1.0895 1.0658 Frc consts -- 4.5845 4.6088 4.5100 IR Inten -- 67.6175 68.6359 52.7472 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.04 -0.02 -0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 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 -0.01 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.06 -0.06 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.04 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 9 1 0.24 0.62 -0.12 0.01 0.02 0.00 0.00 0.00 0.00 10 1 0.50 0.12 0.51 0.02 0.00 0.02 -0.01 0.00 -0.01 11 6 0.00 0.00 0.00 0.04 -0.07 0.01 -0.01 0.01 0.00 12 1 0.00 -0.01 -0.01 -0.07 0.55 0.33 0.01 -0.09 -0.05 13 1 0.02 0.02 0.00 0.01 -0.05 0.00 -0.01 0.00 0.00 14 1 0.02 -0.02 0.02 -0.48 0.40 -0.39 0.07 -0.06 0.06 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 19 1 0.00 0.00 0.00 -0.08 0.06 0.10 -0.49 0.37 0.56 20 1 0.00 -0.01 -0.01 -0.01 -0.04 -0.05 -0.06 -0.34 -0.40 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 2689.3237 2694.5990 2751.4440 Red. masses -- 1.0922 1.0659 1.0242 Frc consts -- 4.6541 4.5599 4.5685 IR Inten -- 68.3821 189.6355 21.3297 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.02 0.03 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.04 0.05 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 8 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 0.01 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 7 6 0.01 0.03 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.30 -0.05 0.69 0.00 0.00 0.01 0.00 0.00 0.01 9 1 -0.19 -0.45 0.03 -0.01 -0.02 0.00 0.00 0.01 0.00 10 1 0.32 0.10 0.27 0.01 0.00 0.01 -0.01 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 12 1 0.00 -0.01 0.00 0.00 0.01 0.01 -0.10 0.58 0.31 13 1 -0.01 0.00 0.00 0.01 0.01 0.00 -0.38 -0.21 -0.06 14 1 0.00 0.00 0.00 -0.01 0.01 -0.01 0.39 -0.34 0.30 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 0.01 -0.01 19 1 -0.01 0.01 0.01 0.31 -0.23 -0.36 0.00 0.00 0.00 20 1 0.00 0.01 0.01 -0.09 -0.54 -0.64 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 2755.8581 2783.3618 2797.1801 Red. masses -- 1.0223 1.0772 1.1026 Frc consts -- 4.5743 4.9169 5.0827 IR Inten -- 25.5357 152.7044 98.6025 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 8 0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.24 -0.06 0.59 0.00 0.00 0.00 0.00 0.00 0.01 9 1 0.22 0.49 -0.08 0.00 0.00 0.00 0.00 0.01 0.00 10 1 -0.37 -0.11 -0.37 0.00 0.00 0.00 -0.01 0.00 -0.01 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 0.00 -0.01 0.00 0.00 0.01 0.00 13 1 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 14 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 15 6 0.00 0.00 0.00 -0.04 0.00 -0.03 -0.05 0.01 -0.04 16 1 -0.01 0.00 -0.01 0.51 -0.08 0.44 0.55 -0.09 0.48 17 6 0.00 0.00 0.00 -0.04 -0.03 0.03 0.04 0.03 -0.03 18 1 0.01 0.00 0.00 0.48 0.40 -0.38 -0.44 -0.37 0.35 19 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 -0.01 -0.01 20 1 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Molecular mass: 170.05791 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1477.529272240.279402378.30632 X 0.99849 -0.05431 -0.00878 Y 0.05500 0.98152 0.18331 Z -0.00133 -0.18352 0.98302 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05862 0.03866 0.03642 Rotational constants (GHZ): 1.22146 0.80559 0.75883 Zero-point vibrational energy 415189.3 (Joules/Mol) 99.23262 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 39.45 68.01 116.08 119.21 140.84 (Kelvin) 207.25 260.67 275.90 307.31 372.81 408.25 425.10 543.05 578.96 661.75 796.62 874.65 931.17 975.15 1152.91 1181.97 1252.40 1272.91 1333.45 1384.86 1439.01 1504.17 1527.47 1536.63 1537.81 1574.81 1586.84 1607.32 1634.21 1676.73 1678.08 1740.80 1771.65 1778.36 1791.25 1797.70 1803.08 1836.23 1855.17 1908.20 1919.91 1955.81 2463.26 2566.13 2624.62 3822.74 3842.59 3855.17 3855.81 3869.33 3876.92 3958.71 3965.06 4004.63 4024.51 Zero-point correction= 0.158137 (Hartree/Particle) Thermal correction to Energy= 0.170956 Thermal correction to Enthalpy= 0.171901 Thermal correction to Gibbs Free Energy= 0.117620 Sum of electronic and zero-point Energies= -0.036886 Sum of electronic and thermal Energies= -0.024067 Sum of electronic and thermal Enthalpies= -0.023123 Sum of electronic and thermal Free Energies= -0.077403 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.277 44.923 114.242 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.301 Rotational 0.889 2.981 30.444 Vibrational 105.499 38.961 42.498 Vibration 1 0.593 1.984 6.008 Vibration 2 0.595 1.979 4.928 Vibration 3 0.600 1.962 3.874 Vibration 4 0.600 1.961 3.822 Vibration 5 0.603 1.951 3.496 Vibration 6 0.616 1.909 2.749 Vibration 7 0.630 1.865 2.316 Vibration 8 0.634 1.851 2.211 Vibration 9 0.644 1.820 2.013 Vibration 10 0.668 1.747 1.668 Vibration 11 0.682 1.704 1.511 Vibration 12 0.690 1.682 1.443 Vibration 13 0.748 1.518 1.049 Vibration 14 0.768 1.465 0.954 Vibration 15 0.818 1.339 0.766 Vibration 16 0.909 1.132 0.537 Vibration 17 0.967 1.015 0.436 Q Log10(Q) Ln(Q) Total Bot 0.791582D-54 -54.101504 -124.573317 Total V=0 0.432938D+19 18.636426 42.911956 Vib (Bot) 0.904161D-68 -68.043754 -156.676534 Vib (Bot) 1 0.755153D+01 0.878035 2.021750 Vib (Bot) 2 0.437423D+01 0.640901 1.475730 Vib (Bot) 3 0.255242D+01 0.406953 0.937044 Vib (Bot) 4 0.248437D+01 0.395216 0.910019 Vib (Bot) 5 0.209737D+01 0.321675 0.740685 Vib (Bot) 6 0.141001D+01 0.149223 0.343598 Vib (Bot) 7 0.110816D+01 0.044603 0.102701 Vib (Bot) 8 0.104303D+01 0.018296 0.042129 Vib (Bot) 9 0.928529D+00 -0.032205 -0.074154 Vib (Bot) 10 0.749909D+00 -0.124991 -0.287803 Vib (Bot) 11 0.676239D+00 -0.169900 -0.391208 Vib (Bot) 12 0.645305D+00 -0.190235 -0.438032 Vib (Bot) 13 0.479891D+00 -0.318857 -0.734196 Vib (Bot) 14 0.442155D+00 -0.354425 -0.816094 Vib (Bot) 15 0.369822D+00 -0.432007 -0.994733 Vib (Bot) 16 0.282432D+00 -0.549087 -1.264319 Vib (Bot) 17 0.243624D+00 -0.613279 -1.412127 Vib (V=0) 0.494511D+05 4.694176 10.808739 Vib (V=0) 1 0.806806D+01 0.906769 2.087913 Vib (V=0) 2 0.490271D+01 0.690436 1.589788 Vib (V=0) 3 0.310094D+01 0.491493 1.131704 Vib (V=0) 4 0.303418D+01 0.482042 1.109943 Vib (V=0) 5 0.265615D+01 0.424252 0.976877 Vib (V=0) 6 0.199604D+01 0.300169 0.691165 Vib (V=0) 7 0.171574D+01 0.234451 0.539843 Vib (V=0) 8 0.165668D+01 0.219239 0.504816 Vib (V=0) 9 0.155459D+01 0.191617 0.441213 Vib (V=0) 10 0.140131D+01 0.146535 0.337409 Vib (V=0) 11 0.134101D+01 0.127432 0.293424 Vib (V=0) 12 0.131634D+01 0.119370 0.274859 Vib (V=0) 13 0.119303D+01 0.076653 0.176499 Vib (V=0) 14 0.116746D+01 0.067242 0.154829 Vib (V=0) 15 0.112191D+01 0.049957 0.115030 Vib (V=0) 16 0.107425D+01 0.031107 0.071626 Vib (V=0) 17 0.105619D+01 0.023744 0.054673 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.871667D+08 7.940350 18.283333 Rotational 0.100438D+07 6.001899 13.819884 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017457 -0.000004703 0.000005739 2 6 -0.000032417 0.000010680 0.000013200 3 6 0.000052109 -0.000001882 0.000043468 4 8 -0.000005109 0.000005851 0.000004859 5 6 0.000033006 -0.000021409 0.000002998 6 8 0.000004753 0.000001160 0.000006571 7 6 -0.000004043 0.000002304 0.000003563 8 1 0.000004359 0.000000598 -0.000000001 9 1 -0.000000073 0.000001618 0.000001053 10 1 -0.000000866 -0.000001617 -0.000005060 11 6 -0.000002148 0.000007833 -0.000003992 12 1 -0.000000988 -0.000000841 0.000004825 13 1 0.000005560 -0.000000256 -0.000003221 14 1 0.000001047 0.000001460 -0.000006596 15 6 -0.000027383 -0.000022468 -0.000004501 16 1 -0.000001767 0.000008104 0.000006355 17 6 -0.000004961 0.000008658 -0.000027603 18 1 0.000002238 -0.000010336 0.000004364 19 1 0.000021489 0.000013503 -0.000009317 20 1 -0.000004387 0.000022778 -0.000003837 21 8 -0.000031734 -0.000018434 -0.000026595 22 8 -0.000026141 -0.000002600 -0.000006271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052109 RMS 0.000014944 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000044202 RMS 0.000009754 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00030 0.00086 0.00266 0.00576 0.00666 Eigenvalues --- 0.00979 0.01302 0.01639 0.02423 0.03047 Eigenvalues --- 0.03315 0.03640 0.03867 0.04217 0.04830 Eigenvalues --- 0.05142 0.05876 0.06006 0.06023 0.06063 Eigenvalues --- 0.06160 0.06399 0.07948 0.07965 0.11139 Eigenvalues --- 0.11383 0.12283 0.13781 0.14192 0.14281 Eigenvalues --- 0.14868 0.15003 0.15471 0.16644 0.18212 Eigenvalues --- 0.18770 0.21632 0.22138 0.24185 0.25394 Eigenvalues --- 0.25481 0.25817 0.25948 0.26128 0.26282 Eigenvalues --- 0.27385 0.27699 0.27791 0.28707 0.32104 Eigenvalues --- 0.34651 0.36235 0.37910 0.40903 0.43339 Eigenvalues --- 0.49950 0.62779 0.68234 0.92932 0.93527 Angle between quadratic step and forces= 84.83 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00372488 RMS(Int)= 0.00001765 Iteration 2 RMS(Cart)= 0.00001815 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 2.98697 0.00003 0.00000 0.00009 0.00009 2.98706 R2 2.85551 0.00002 0.00000 0.00007 0.00007 2.85559 R3 2.87839 0.00003 0.00000 0.00007 0.00007 2.87847 R4 2.11420 0.00002 0.00000 0.00007 0.00007 2.11427 R5 2.84103 0.00002 0.00000 0.00003 0.00003 2.84106 R6 2.88526 0.00002 0.00000 0.00003 0.00003 2.88529 R7 2.10701 0.00002 0.00000 0.00006 0.00006 2.10707 R8 2.60787 0.00000 0.00000 0.00006 0.00006 2.60792 R9 2.27649 -0.00004 0.00000 -0.00007 -0.00007 2.27642 R10 2.74961 0.00000 0.00000 -0.00001 -0.00001 2.74960 R11 2.59827 -0.00001 0.00000 0.00000 0.00000 2.59826 R12 2.28482 -0.00003 0.00000 -0.00004 -0.00004 2.28479 R13 2.72652 -0.00001 0.00000 0.00000 0.00000 2.72653 R14 2.06823 0.00000 0.00000 -0.00001 -0.00001 2.06821 R15 2.06931 0.00000 0.00000 0.00004 0.00004 2.06935 R16 2.07009 0.00000 0.00000 -0.00012 -0.00012 2.06997 R17 2.07739 0.00000 0.00000 0.00002 0.00002 2.07741 R18 2.07336 -0.00001 0.00000 -0.00004 -0.00004 2.07332 R19 2.06439 0.00001 0.00000 0.00002 0.00002 2.06442 R20 2.01170 -0.00001 0.00000 -0.00004 -0.00004 2.01167 R21 2.53839 -0.00001 0.00000 -0.00002 -0.00002 2.53836 R22 2.01193 0.00000 0.00000 0.00000 0.00000 2.01193 A1 2.07533 0.00001 0.00000 0.00015 0.00015 2.07548 A2 1.49442 -0.00001 0.00000 -0.00003 -0.00003 1.49438 A3 1.93653 0.00000 0.00000 0.00005 0.00005 1.93658 A4 2.12339 0.00000 0.00000 -0.00016 -0.00016 2.12323 A5 1.85718 -0.00001 0.00000 -0.00008 -0.00008 1.85710 A6 1.95892 0.00001 0.00000 0.00011 0.00011 1.95903 A7 2.05958 0.00000 0.00000 -0.00012 -0.00012 2.05945 A8 1.49136 0.00000 0.00000 0.00000 0.00000 1.49136 A9 1.95458 0.00000 0.00000 0.00004 0.00004 1.95463 A10 2.07326 0.00000 0.00000 0.00006 0.00006 2.07332 A11 1.88065 0.00000 0.00000 0.00006 0.00006 1.88071 A12 1.98398 0.00000 0.00000 -0.00005 -0.00005 1.98393 A13 1.92280 0.00000 0.00000 -0.00010 -0.00010 1.92269 A14 2.23139 0.00001 0.00000 0.00017 0.00017 2.23156 A15 2.12829 -0.00001 0.00000 -0.00007 -0.00007 2.12822 A16 2.03044 -0.00001 0.00000 -0.00020 -0.00020 2.03025 A17 2.16504 -0.00001 0.00000 0.00001 0.00001 2.16505 A18 2.13396 0.00000 0.00000 -0.00006 -0.00006 2.13390 A19 1.98408 0.00001 0.00000 0.00006 0.00006 1.98414 A20 2.15214 -0.00003 0.00000 -0.00010 -0.00010 2.15204 A21 1.79229 0.00000 0.00000 -0.00017 -0.00017 1.79212 A22 1.90064 0.00000 0.00000 0.00082 0.00082 1.90147 A23 1.92156 0.00000 0.00000 -0.00069 -0.00069 1.92086 A24 1.95933 0.00000 0.00000 -0.00003 -0.00003 1.95929 A25 1.95456 0.00000 0.00000 0.00008 0.00008 1.95464 A26 1.93024 0.00000 0.00000 -0.00001 -0.00001 1.93023 A27 1.77503 0.00000 0.00000 0.00001 0.00001 1.77503 A28 1.93698 0.00000 0.00000 0.00002 0.00002 1.93699 A29 1.91816 0.00000 0.00000 -0.00003 -0.00003 1.91813 A30 1.93294 0.00000 0.00000 -0.00007 -0.00007 1.93287 A31 1.93074 0.00000 0.00000 0.00005 0.00005 1.93079 A32 1.96156 0.00000 0.00000 0.00002 0.00002 1.96158 A33 2.24382 0.00000 0.00000 -0.00002 -0.00002 2.24380 A34 1.64960 0.00001 0.00000 0.00002 0.00002 1.64962 A35 2.38889 -0.00001 0.00000 -0.00001 -0.00001 2.38889 A36 1.64780 0.00001 0.00000 0.00002 0.00002 1.64782 A37 2.23865 0.00000 0.00000 -0.00001 -0.00001 2.23863 A38 2.39673 -0.00001 0.00000 -0.00001 -0.00001 2.39673 D1 -0.06434 0.00000 0.00000 0.00022 0.00022 -0.06412 D2 -2.16434 0.00000 0.00000 0.00018 0.00018 -2.16416 D3 2.13407 0.00000 0.00000 0.00023 0.00023 2.13430 D4 2.09976 0.00000 0.00000 0.00005 0.00005 2.09981 D5 -0.00024 0.00000 0.00000 0.00001 0.00001 -0.00023 D6 -1.98502 0.00000 0.00000 0.00006 0.00006 -1.98495 D7 -2.22593 0.00000 0.00000 0.00016 0.00016 -2.22577 D8 1.95725 0.00000 0.00000 0.00012 0.00012 1.95738 D9 -0.02752 0.00000 0.00000 0.00018 0.00018 -0.02735 D10 1.33886 0.00000 0.00000 -0.00135 -0.00135 1.33752 D11 -1.81904 0.00000 0.00000 -0.00118 -0.00118 -1.82021 D12 -0.47237 0.00000 0.00000 -0.00130 -0.00130 -0.47367 D13 2.65291 0.00000 0.00000 -0.00113 -0.00113 2.65178 D14 -2.74433 0.00000 0.00000 -0.00124 -0.00124 -2.74556 D15 0.38096 0.00000 0.00000 -0.00107 -0.00107 0.37989 D16 3.10275 0.00000 0.00000 -0.00009 -0.00009 3.10266 D17 0.00027 0.00000 0.00000 -0.00001 -0.00001 0.00026 D18 -1.05998 0.00000 0.00000 0.00002 0.00002 -1.05996 D19 2.12073 0.00001 0.00000 0.00010 0.00010 2.12083 D20 1.16774 0.00000 0.00000 -0.00014 -0.00014 1.16760 D21 -1.93474 0.00000 0.00000 -0.00006 -0.00006 -1.93480 D22 -1.67733 -0.00001 0.00000 -0.00210 -0.00210 -1.67943 D23 1.50450 0.00001 0.00000 -0.00205 -0.00205 1.50245 D24 0.08431 -0.00001 0.00000 -0.00214 -0.00214 0.08216 D25 -3.01705 0.00000 0.00000 -0.00210 -0.00210 -3.01914 D26 2.37195 -0.00001 0.00000 -0.00211 -0.00211 2.36984 D27 -0.72941 0.00000 0.00000 -0.00206 -0.00206 -0.73147 D28 0.00027 0.00000 0.00000 -0.00001 -0.00001 0.00026 D29 -3.13931 0.00000 0.00000 -0.00034 -0.00034 -3.13965 D30 -2.08689 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MACBETH ACT I, SCENE VII 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 20 14:10:24 2018.