Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3368. 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 18-Dec-2017 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extensi on\ex_reacOpt_vhp115.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=f ull gfprint ---------------------------------------------------------------------- 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=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/11=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=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.89783 0.26316 0. C -2.10891 -0.22179 0.28711 C 0.52544 -1.68255 -0.52965 C 0.35269 -0.50516 0.08149 H -3.01827 0.38416 0.2288 H -0.26298 -2.15497 -1.13714 H 1.14926 -0.04217 0.68114 H -0.76971 1.3103 -0.30372 C 1.7545 -2.49361 -0.43366 C -2.35345 -1.61011 0.75221 O 1.92773 -3.62377 -0.82756 O -2.53317 -2.01072 1.87576 O 2.75998 -1.78912 0.20067 O -2.38206 -2.44552 -0.34421 C 4.01218 -2.49402 0.41356 H 3.8846 -3.18096 1.25578 H 4.30346 -3.03921 -0.4913 H 4.71024 -1.68368 0.64674 C -2.58319 -3.86385 -0.09371 H -1.5969 -4.3163 0.05424 H -3.22301 -4.02239 0.7819 H -3.05879 -4.21482 -1.01546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3358 estimate D2E/DX2 ! ! R2 R(1,4) 1.4699 estimate D2E/DX2 ! ! R3 R(1,8) 1.0978 estimate D2E/DX2 ! ! R4 R(2,5) 1.0943 estimate D2E/DX2 ! ! R5 R(2,10) 1.4844 estimate D2E/DX2 ! ! R6 R(3,4) 1.3378 estimate D2E/DX2 ! ! R7 R(3,6) 1.1017 estimate D2E/DX2 ! ! R8 R(3,9) 1.4757 estimate D2E/DX2 ! ! R9 R(4,7) 1.0993 estimate D2E/DX2 ! ! R10 R(9,11) 1.2093 estimate D2E/DX2 ! ! R11 R(9,13) 1.3819 estimate D2E/DX2 ! ! R12 R(10,12) 1.2063 estimate D2E/DX2 ! ! R13 R(10,14) 1.3787 estimate D2E/DX2 ! ! R14 R(13,15) 1.4527 estimate D2E/DX2 ! ! R15 R(14,19) 1.4543 estimate D2E/DX2 ! ! R16 R(15,16) 1.0943 estimate D2E/DX2 ! ! R17 R(15,17) 1.0958 estimate D2E/DX2 ! ! R18 R(15,18) 1.0947 estimate D2E/DX2 ! ! R19 R(19,20) 1.0952 estimate D2E/DX2 ! ! R20 R(19,21) 1.096 estimate D2E/DX2 ! ! R21 R(19,22) 1.095 estimate D2E/DX2 ! ! A1 A(2,1,4) 124.7245 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.7681 estimate D2E/DX2 ! ! A3 A(4,1,8) 114.4952 estimate D2E/DX2 ! ! A4 A(1,2,5) 122.7472 estimate D2E/DX2 ! ! A5 A(1,2,10) 123.796 estimate D2E/DX2 ! ! A6 A(5,2,10) 113.4328 estimate D2E/DX2 ! ! A7 A(4,3,6) 122.4714 estimate D2E/DX2 ! ! A8 A(4,3,9) 124.1649 estimate D2E/DX2 ! ! A9 A(6,3,9) 113.3413 estimate D2E/DX2 ! ! A10 A(1,4,3) 122.9946 estimate D2E/DX2 ! ! A11 A(1,4,7) 115.2488 estimate D2E/DX2 ! ! A12 A(3,4,7) 121.756 estimate D2E/DX2 ! ! A13 A(3,9,11) 127.718 estimate D2E/DX2 ! ! A14 A(3,9,13) 110.8342 estimate D2E/DX2 ! ! A15 A(11,9,13) 121.4472 estimate D2E/DX2 ! ! A16 A(2,10,12) 128.8257 estimate D2E/DX2 ! ! A17 A(2,10,14) 108.7212 estimate D2E/DX2 ! ! A18 A(12,10,14) 122.4373 estimate D2E/DX2 ! ! A19 A(9,13,15) 116.5571 estimate D2E/DX2 ! ! A20 A(10,14,19) 117.1843 estimate D2E/DX2 ! ! A21 A(13,15,16) 108.4762 estimate D2E/DX2 ! ! A22 A(13,15,17) 110.4588 estimate D2E/DX2 ! ! A23 A(13,15,18) 102.809 estimate D2E/DX2 ! ! A24 A(16,15,17) 110.744 estimate D2E/DX2 ! ! A25 A(16,15,18) 112.03 estimate D2E/DX2 ! ! A26 A(17,15,18) 112.004 estimate D2E/DX2 ! ! A27 A(14,19,20) 107.5565 estimate D2E/DX2 ! ! A28 A(14,19,21) 111.0653 estimate D2E/DX2 ! ! A29 A(14,19,22) 103.1604 estimate D2E/DX2 ! ! A30 A(20,19,21) 110.9811 estimate D2E/DX2 ! ! A31 A(20,19,22) 111.8683 estimate D2E/DX2 ! ! A32 A(21,19,22) 111.8754 estimate D2E/DX2 ! ! D1 D(4,1,2,5) 179.1101 estimate D2E/DX2 ! ! D2 D(4,1,2,10) 1.0088 estimate D2E/DX2 ! ! D3 D(8,1,2,5) 0.4546 estimate D2E/DX2 ! ! D4 D(8,1,2,10) -177.6468 estimate D2E/DX2 ! ! D5 D(2,1,4,3) 53.043 estimate D2E/DX2 ! ! D6 D(2,1,4,7) -127.2195 estimate D2E/DX2 ! ! D7 D(8,1,4,3) -128.2264 estimate D2E/DX2 ! ! D8 D(8,1,4,7) 51.5111 estimate D2E/DX2 ! ! D9 D(1,2,10,12) 99.5219 estimate D2E/DX2 ! ! D10 D(1,2,10,14) -81.9169 estimate D2E/DX2 ! ! D11 D(5,2,10,12) -78.7377 estimate D2E/DX2 ! ! D12 D(5,2,10,14) 99.8235 estimate D2E/DX2 ! ! D13 D(6,3,4,1) 0.0097 estimate D2E/DX2 ! ! D14 D(6,3,4,7) -179.7111 estimate D2E/DX2 ! ! D15 D(9,3,4,1) -178.1547 estimate D2E/DX2 ! ! D16 D(9,3,4,7) 2.1245 estimate D2E/DX2 ! ! D17 D(4,3,9,11) 170.8908 estimate D2E/DX2 ! ! D18 D(4,3,9,13) -8.8301 estimate D2E/DX2 ! ! D19 D(6,3,9,11) -7.4225 estimate D2E/DX2 ! ! D20 D(6,3,9,13) 172.8565 estimate D2E/DX2 ! ! D21 D(3,9,13,15) 177.4415 estimate D2E/DX2 ! ! D22 D(11,9,13,15) -2.2998 estimate D2E/DX2 ! ! D23 D(2,10,14,19) 178.7182 estimate D2E/DX2 ! ! D24 D(12,10,14,19) -2.6099 estimate D2E/DX2 ! ! D25 D(9,13,15,16) -76.833 estimate D2E/DX2 ! ! D26 D(9,13,15,17) 44.7166 estimate D2E/DX2 ! ! D27 D(9,13,15,18) 164.3811 estimate D2E/DX2 ! ! D28 D(10,14,19,20) -89.0812 estimate D2E/DX2 ! ! D29 D(10,14,19,21) 32.5407 estimate D2E/DX2 ! ! D30 D(10,14,19,22) 152.5474 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 93 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.897833 0.263158 0.000000 2 6 0 -2.108910 -0.221788 0.287114 3 6 0 0.525442 -1.682545 -0.529652 4 6 0 0.352688 -0.505158 0.081488 5 1 0 -3.018274 0.384159 0.228798 6 1 0 -0.262981 -2.154969 -1.137141 7 1 0 1.149261 -0.042166 0.681136 8 1 0 -0.769715 1.310299 -0.303717 9 6 0 1.754496 -2.493614 -0.433658 10 6 0 -2.353453 -1.610113 0.752205 11 8 0 1.927733 -3.623772 -0.827557 12 8 0 -2.533168 -2.010715 1.875756 13 8 0 2.759982 -1.789118 0.200673 14 8 0 -2.382063 -2.445524 -0.344207 15 6 0 4.012176 -2.494018 0.413563 16 1 0 3.884598 -3.180961 1.255784 17 1 0 4.303459 -3.039210 -0.491303 18 1 0 4.710243 -1.683677 0.646742 19 6 0 -2.583186 -3.863851 -0.093709 20 1 0 -1.596899 -4.316295 0.054244 21 1 0 -3.223006 -4.022388 0.781895 22 1 0 -3.058790 -4.214823 -1.015455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335782 0.000000 3 C 2.468198 3.121014 0.000000 4 C 1.469950 2.486372 1.337750 0.000000 5 H 2.136179 1.094310 4.171862 3.489408 0.000000 6 H 2.746537 3.028720 1.101743 2.141490 3.988057 7 H 2.178936 3.286822 2.132135 1.099303 4.213634 8 H 1.097799 2.118918 3.268883 2.168883 2.489443 9 C 3.850026 4.539451 1.475677 2.486845 5.612465 10 C 2.488732 1.484438 3.152212 2.998997 2.166348 11 O 4.876156 5.395412 2.413199 3.610108 6.453091 12 O 3.370946 2.429823 3.904968 3.716755 2.946730 13 O 4.199014 5.115672 2.353275 2.730901 6.173505 14 O 3.107793 2.327699 3.011663 3.380103 2.956384 15 C 5.646348 6.530445 3.702088 4.178240 7.599031 16 H 6.025827 6.754048 4.088638 4.584025 7.836735 17 H 6.180651 7.047147 4.014402 4.728435 8.114541 18 H 5.971512 6.983359 4.347006 4.549363 8.011279 19 C 4.458856 3.692504 3.822527 4.464400 4.282394 20 H 4.632820 4.132962 3.432478 4.280934 4.913761 21 H 4.937985 3.991313 4.609326 5.064293 4.445839 22 H 5.074761 4.306192 4.415332 5.157817 4.764498 6 7 8 9 10 6 H 0.000000 7 H 3.124819 0.000000 8 H 3.599925 2.545892 0.000000 9 C 2.163280 2.760194 4.567087 0.000000 10 C 2.869942 3.838296 3.485972 4.366015 0.000000 11 O 2.655645 3.963594 5.647627 1.209307 4.987888 12 O 3.775196 4.343108 4.346148 4.893940 1.206294 13 O 3.325943 2.424275 4.724358 1.381916 5.146207 14 O 2.281157 4.392916 4.087482 4.137806 1.378713 15 C 4.560329 3.778817 6.152544 2.411411 6.435620 16 H 4.897056 4.202895 6.653277 2.804281 6.452475 17 H 4.695888 4.506201 6.685096 2.607338 6.921207 18 H 5.304461 3.921267 6.316423 3.249570 7.064866 19 C 3.064699 5.397853 5.486767 4.561644 2.418198 20 H 2.805364 5.118844 5.698327 3.846045 2.895332 21 H 3.991453 5.913462 5.969484 5.346985 2.564386 22 H 3.474817 6.164185 6.022741 5.144781 3.225932 11 12 13 14 15 11 O 0.000000 12 O 5.459807 0.000000 13 O 2.261825 5.556298 0.000000 14 O 4.494022 2.267185 5.212331 0.000000 15 C 2.676121 6.724070 1.452651 6.439166 0.000000 16 H 2.892354 6.552981 2.077317 6.509369 1.094305 17 H 2.469586 7.307547 2.103303 6.713442 1.095839 18 H 3.698633 7.354212 2.003400 7.201611 1.094679 19 C 4.576523 2.704701 5.739392 1.454253 6.755188 20 H 3.698674 3.083862 5.038896 2.067615 5.908598 21 H 5.411039 2.391493 6.412602 2.112295 7.404015 22 H 5.024944 3.673346 6.420368 2.009714 7.416321 16 17 18 19 20 16 H 0.000000 17 H 1.802179 0.000000 18 H 1.815071 1.816064 0.000000 19 C 6.642266 6.947229 7.648237 0.000000 20 H 5.725338 6.061583 6.860158 1.095152 0.000000 21 H 7.172908 7.696450 8.271897 1.095986 1.805570 22 H 7.378213 7.473922 8.338314 1.094987 1.814298 21 22 21 H 0.000000 22 H 1.815066 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 1.012944 -2.075202 -0.496448 2 6 0 2.191991 -1.502839 -0.238450 3 6 0 -0.636837 -0.244384 -0.631833 4 6 0 -0.293948 -1.466541 -0.209537 5 1 0 3.147061 -1.992103 -0.452874 6 1 0 0.042100 0.388413 -1.225507 7 1 0 -0.982609 -2.089898 0.378375 8 1 0 0.960546 -3.080235 -0.934998 9 6 0 -1.925307 0.406812 -0.326201 10 6 0 2.341222 -0.170458 0.398769 11 8 0 -2.244009 1.553460 -0.540801 12 8 0 2.583707 0.094200 1.550422 13 8 0 -2.794125 -0.481976 0.277870 14 8 0 2.186598 0.801599 -0.566656 15 6 0 -4.084342 0.046534 0.685565 16 1 0 -3.947520 0.624986 1.604356 17 1 0 -4.509852 0.672099 -0.107197 18 1 0 -4.675174 -0.859331 0.854821 19 6 0 2.270068 2.187349 -0.133552 20 1 0 1.262080 2.505030 0.153495 21 1 0 2.969313 2.297108 0.703225 22 1 0 2.621939 2.708038 -1.030249 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5248844 0.5056003 0.4279020 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.914187095802 -3.921563783220 -0.938151394072 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 4.142262921374 -2.839953624976 -0.450605864943 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.203447974658 -0.461818709366 -1.193990958829 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -0.555480636954 -2.771361687963 -0.395967019589 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 5.947083825688 -3.764528565297 -0.855806888732 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 0.079558414168 0.733994385738 -2.315873483863 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 -1.856861035701 -3.949335304184 0.715025475588 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 1.815168774917 -5.820800550532 -1.766890537226 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 21 - 24 -3.638302995251 0.768763920230 -0.616431393065 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C10 Shell 10 SP 6 bf 25 - 28 4.424267665664 -0.322118762334 0.753564674442 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom O11 Shell 11 SP 6 bf 29 - 32 -4.240562184468 2.935613728778 -1.021966618850 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O12 Shell 12 SP 6 bf 33 - 36 4.882498476130 0.178012897902 2.929872243874 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O13 Shell 13 SP 6 bf 37 - 40 -5.280131570351 -0.910802602908 0.525098763584 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O14 Shell 14 SP 6 bf 41 - 44 4.132070620913 1.514802193573 -1.070825246304 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C15 Shell 15 SP 6 bf 45 - 48 -7.718286896699 0.087936463978 1.295530831886 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H16 Shell 16 S 6 bf 49 - 49 -7.459730833661 1.181052611528 3.031793164543 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 50 - 50 -8.522384414530 1.270082399024 -0.202573413891 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 51 - 51 -8.834798162211 -1.623901028500 1.615378339279 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C19 Shell 19 SP 6 bf 52 - 55 4.289807469807 4.133490950229 -0.252376079651 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H20 Shell 20 S 6 bf 56 - 56 2.384985324806 4.733821524206 0.290062826005 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 57 - 57 5.611188918059 4.340905220415 1.328902966054 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H22 Shell 22 S 6 bf 58 - 58 4.954746556170 5.117450969382 -1.946888363252 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 411.0150367720 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224179771136 A.U. after 15 cycles NFock= 14 Conv=0.53D-08 -V/T= 0.9943 ********************************************************************** 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 -- -1.18835 -1.18248 -1.12587 -1.12188 -1.08383 Alpha occ. eigenvalues -- -1.02456 -0.96178 -0.92917 -0.87273 -0.81418 Alpha occ. eigenvalues -- -0.75638 -0.71843 -0.66629 -0.65195 -0.62410 Alpha occ. eigenvalues -- -0.62225 -0.61445 -0.60262 -0.58938 -0.55135 Alpha occ. eigenvalues -- -0.54018 -0.53302 -0.52140 -0.51646 -0.49366 Alpha occ. eigenvalues -- -0.48235 -0.47684 -0.44205 -0.42041 -0.41965 Alpha occ. eigenvalues -- -0.41178 -0.40728 -0.39758 Alpha virt. eigenvalues -- -0.03388 0.00245 0.01986 0.04187 0.04503 Alpha virt. eigenvalues -- 0.05015 0.09888 0.10675 0.12314 0.12546 Alpha virt. eigenvalues -- 0.13803 0.15640 0.15981 0.17040 0.17554 Alpha virt. eigenvalues -- 0.18190 0.18628 0.18955 0.19044 0.19113 Alpha virt. eigenvalues -- 0.19232 0.19259 0.20578 0.20603 0.20854 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18835 -1.18248 -1.12587 -1.12188 -1.08383 1 1 C 1S 0.03235 -0.01103 0.08020 0.04333 0.46797 2 1PX 0.01420 0.00029 0.00501 -0.01353 0.00426 3 1PY 0.02348 -0.00026 0.03055 0.01087 0.10342 4 1PZ 0.01537 -0.00094 0.00105 0.00491 0.03844 5 2 C 1S 0.10923 -0.00633 0.08654 0.02032 0.37677 6 1PX 0.00778 0.00265 -0.02734 -0.01298 -0.13853 7 1PY 0.07669 0.00132 0.03787 -0.00599 -0.02002 8 1PZ 0.05533 -0.00014 -0.02627 0.00172 -0.01036 9 3 C 1S 0.01666 0.10122 0.06864 0.07671 0.34318 10 1PX 0.00779 -0.07871 0.01325 -0.02944 0.04063 11 1PY -0.00361 0.06139 -0.01900 -0.05563 -0.11227 12 1PZ 0.00303 0.01205 0.00753 0.03347 0.04156 13 4 C 1S 0.02162 0.00741 0.07841 0.09625 0.44849 14 1PX 0.01169 -0.01681 0.01481 -0.01739 0.07902 15 1PY 0.00596 0.01974 0.01626 0.02321 0.05358 16 1PZ 0.00028 -0.00062 -0.00980 -0.00401 -0.04522 17 5 H 1S 0.03588 -0.00197 0.02358 0.00534 0.11926 18 6 H 1S 0.01160 0.04039 0.03796 0.00222 0.12452 19 7 H 1S 0.00556 0.00537 0.02486 0.04462 0.15245 20 8 H 1S 0.00430 -0.00404 0.02357 0.01478 0.16000 21 9 C 1S 0.00412 0.49863 0.01923 0.08537 0.10099 22 1PX 0.00304 -0.12771 0.00589 -0.11514 0.10868 23 1PY -0.00130 0.24523 -0.04340 -0.31422 -0.03985 24 1PZ -0.00012 -0.02196 0.01178 0.14048 -0.02730 25 10 C 1S 0.49983 -0.00247 0.10195 -0.00481 0.10523 26 1PX 0.05402 -0.00062 -0.06645 0.00210 -0.04508 27 1PY 0.11512 0.00247 0.13950 -0.02683 -0.15170 28 1PZ 0.24812 -0.00214 -0.32843 0.02969 -0.05761 29 11 O 1S 0.00044 0.64960 -0.04702 -0.34494 -0.00720 30 1PX 0.00100 0.07456 -0.00360 -0.07202 0.03253 31 1PY -0.00092 -0.32349 0.00804 0.06269 -0.01858 32 1PZ 0.00009 0.06649 -0.00053 0.01015 -0.00621 33 12 O 1S 0.65703 -0.00354 -0.33938 0.02904 -0.06479 34 1PX -0.06794 0.00029 0.01196 -0.00217 -0.01102 35 1PY -0.05982 0.00110 0.06945 -0.01001 -0.04007 36 1PZ -0.32768 0.00154 0.05416 -0.00445 -0.00220 37 13 O 1S 0.00046 0.25619 0.06558 0.74762 -0.12813 38 1PX 0.00143 0.02049 0.00789 -0.01776 0.08850 39 1PY 0.00022 0.15382 0.01216 0.15765 -0.03088 40 1PZ -0.00046 -0.05107 -0.00581 -0.03238 -0.02610 41 14 O 1S 0.23646 0.00558 0.74986 -0.09220 -0.16246 42 1PX 0.02666 -0.00129 0.02306 -0.00403 -0.02294 43 1PY -0.03208 0.00147 0.00824 -0.00827 -0.10881 44 1PZ 0.15276 0.00038 0.16249 -0.02007 -0.03265 45 15 C 1S -0.00054 0.10383 0.01419 0.23956 -0.10808 46 1PX -0.00007 0.07080 0.01186 0.15423 -0.03871 47 1PY 0.00012 0.00891 -0.00354 -0.04600 0.01572 48 1PZ 0.00004 -0.03357 -0.00390 -0.05271 0.01301 49 16 H 1S -0.00016 0.04322 0.00497 0.08638 -0.04064 50 17 H 1S -0.00019 0.05455 0.00467 0.08589 -0.04096 51 18 H 1S -0.00023 0.02540 0.00467 0.08298 -0.04243 52 19 C 1S 0.09338 0.00332 0.23275 -0.03404 -0.12923 53 1PX 0.00320 -0.00098 -0.00810 0.00103 -0.00207 54 1PY -0.07124 -0.00125 -0.16506 0.02150 0.05272 55 1PZ 0.01568 -0.00045 -0.03296 0.00438 0.01396 56 20 H 1S 0.03552 0.00264 0.08353 -0.01273 -0.04530 57 21 H 1S 0.05357 0.00099 0.08325 -0.01252 -0.05130 58 22 H 1S 0.02298 0.00126 0.07976 -0.01197 -0.05021 6 7 8 9 10 O O O O O Eigenvalues -- -1.02456 -0.96178 -0.92917 -0.87273 -0.81418 1 1 C 1S -0.21884 0.26527 -0.15677 -0.22539 -0.22143 2 1PX -0.17712 -0.07515 -0.16844 0.20185 -0.18197 3 1PY -0.02031 -0.01645 0.02914 0.06182 0.11086 4 1PZ -0.02049 0.00338 -0.00604 0.01066 0.04778 5 2 C 1S -0.39338 -0.05288 -0.23724 0.26355 -0.05406 6 1PX 0.04082 -0.11220 0.03406 0.12470 0.10411 7 1PY -0.01213 -0.15004 0.09780 0.09296 0.25826 8 1PZ -0.00119 -0.04040 0.01967 0.04654 0.11242 9 3 C 1S 0.41440 -0.04020 0.21582 0.25032 -0.03794 10 1PX -0.07821 0.10471 0.07797 -0.09003 0.15312 11 1PY -0.04601 -0.08544 -0.08292 0.14742 -0.19960 12 1PZ 0.05124 -0.00949 0.00599 -0.01372 0.03202 13 4 C 1S 0.23966 0.20236 0.21866 -0.22359 0.24501 14 1PX -0.13490 0.09018 -0.05184 -0.09517 -0.04660 15 1PY 0.14151 -0.06907 0.08924 0.17926 0.03038 16 1PZ -0.02561 -0.01714 -0.02695 -0.01348 0.01841 17 5 H 1S -0.15428 -0.03208 -0.11513 0.14684 -0.05096 18 6 H 1S 0.12980 -0.00546 0.09169 0.12844 -0.03558 19 7 H 1S 0.10252 0.07472 0.07695 -0.12676 0.12251 20 8 H 1S -0.08029 0.12628 -0.07820 -0.13818 -0.16179 21 9 C 1S 0.23131 -0.16858 -0.09471 0.16857 -0.24650 22 1PX 0.15525 -0.02708 0.09848 0.17833 -0.09383 23 1PY -0.15954 0.11555 0.07461 -0.06377 0.08157 24 1PZ -0.01193 -0.02146 -0.05684 -0.05040 0.02062 25 10 C 1S -0.18841 -0.23666 0.04781 0.15903 0.27109 26 1PX 0.02537 0.00943 -0.01119 0.00623 -0.01158 27 1PY 0.12899 0.02044 0.09686 -0.18101 -0.08141 28 1PZ 0.12899 0.16208 -0.04612 -0.05433 -0.09173 29 11 O 1S -0.13408 0.10233 0.02981 -0.17503 0.23507 30 1PX 0.04758 -0.02005 0.01257 0.06599 -0.05676 31 1PY -0.03107 0.03750 0.03229 -0.05115 0.12231 32 1PZ -0.00851 -0.00266 -0.01405 -0.01094 -0.00932 33 12 O 1S 0.12014 0.12112 0.00039 -0.14664 -0.24363 34 1PX 0.00480 0.00435 -0.00637 -0.00061 -0.02376 35 1PY 0.03965 0.02501 0.01820 -0.06171 -0.04239 36 1PZ 0.02435 0.05858 -0.02016 -0.05008 -0.13891 37 13 O 1S -0.06059 -0.06085 -0.17336 -0.17544 0.17277 38 1PX 0.21560 -0.21111 -0.24254 -0.02967 -0.08329 39 1PY -0.01398 -0.01698 -0.02492 0.02875 -0.09374 40 1PZ -0.08332 0.09389 0.11206 0.00646 0.06359 41 14 O 1S 0.02158 -0.07413 0.10492 -0.20119 -0.24396 42 1PX -0.00710 -0.01144 -0.00639 0.00033 0.02316 43 1PY 0.16823 0.33766 -0.19284 0.03245 -0.12614 44 1PZ -0.01244 -0.04413 0.02433 0.01520 0.11972 45 15 C 1S -0.23650 0.29918 0.45751 0.25994 -0.14867 46 1PX -0.03700 -0.00656 -0.05510 -0.08288 0.09283 47 1PY 0.02547 -0.01861 -0.00999 0.02848 -0.06788 48 1PZ 0.01024 0.00747 0.02684 0.02910 -0.02172 49 16 H 1S -0.09530 0.13087 0.21070 0.13424 -0.09285 50 17 H 1S -0.09428 0.12623 0.20188 0.13040 -0.09930 51 18 H 1S -0.10341 0.14364 0.22812 0.13347 -0.06887 52 19 C 1S 0.16655 0.43931 -0.33075 0.28301 0.20990 53 1PX -0.00536 -0.00552 -0.00185 0.00071 0.01634 54 1PY -0.02351 0.00541 -0.03574 0.10146 0.14116 55 1PZ -0.01579 -0.02923 0.01176 0.02355 0.08252 56 20 H 1S 0.07140 0.19393 -0.14972 0.14997 0.12370 57 21 H 1S 0.06580 0.18256 -0.14466 0.14140 0.14267 58 22 H 1S 0.07301 0.20793 -0.16266 0.14616 0.10205 11 12 13 14 15 O O O O O Eigenvalues -- -0.75638 -0.71843 -0.66629 -0.65195 -0.62410 1 1 C 1S -0.09004 0.22231 0.00089 -0.05111 0.02036 2 1PX 0.17147 -0.02954 -0.04627 0.21422 -0.20361 3 1PY 0.07637 -0.07714 0.28794 0.06073 -0.08599 4 1PZ -0.01557 -0.08452 0.08827 -0.08348 -0.11785 5 2 C 1S 0.13647 -0.22143 -0.05435 0.07521 -0.02990 6 1PX 0.02995 -0.23674 -0.27366 0.00891 0.23859 7 1PY -0.07429 -0.01915 0.19474 -0.17521 0.06022 8 1PZ -0.04153 -0.06859 0.09663 -0.19510 -0.03196 9 3 C 1S 0.27623 0.11716 0.00066 0.08012 0.05891 10 1PX 0.17067 0.04392 0.24304 0.14512 0.15610 11 1PY 0.05268 0.24146 -0.00075 -0.22645 -0.00899 12 1PZ -0.09122 -0.13659 -0.06905 0.02809 -0.19042 13 4 C 1S -0.11200 -0.20445 -0.05251 -0.02215 0.01921 14 1PX -0.00642 0.19933 0.25875 -0.07663 0.12849 15 1PY 0.24119 -0.00760 0.13472 0.28259 -0.00629 16 1PZ -0.09103 -0.10943 -0.09999 -0.10387 -0.18064 17 5 H 1S 0.10175 -0.21435 -0.23987 0.11461 0.10806 18 6 H 1S 0.23127 0.18771 0.12303 -0.00112 0.13237 19 7 H 1S -0.15187 -0.19947 -0.21273 -0.11742 -0.10995 20 8 H 1S -0.08542 0.16737 -0.19008 -0.04890 0.10051 21 9 C 1S -0.22093 0.02847 -0.00953 -0.11788 0.00859 22 1PX 0.15125 0.13425 -0.21853 -0.20066 -0.18379 23 1PY 0.07915 0.03750 0.01666 -0.09197 0.05948 24 1PZ -0.08618 -0.08228 0.08374 0.10862 -0.14907 25 10 C 1S -0.14302 0.08722 0.01862 -0.12185 0.00637 26 1PX -0.00347 -0.09532 -0.22203 0.01822 0.26999 27 1PY -0.08306 0.27575 -0.15489 0.24768 -0.05713 28 1PZ 0.04456 -0.03695 0.05696 -0.11427 -0.08240 29 11 O 1S 0.19972 -0.07006 -0.07937 0.17945 -0.17579 30 1PX 0.06412 0.10729 -0.13485 -0.22833 -0.09647 31 1PY 0.17209 -0.02673 -0.08043 0.15971 -0.22849 32 1PZ -0.07711 -0.04479 0.07760 0.04299 -0.07747 33 12 O 1S 0.15018 -0.10617 0.01964 0.17319 0.03948 34 1PX 0.01765 -0.08029 -0.16874 0.06686 0.26290 35 1PY -0.03182 0.15768 -0.11466 0.25611 -0.03797 36 1PZ 0.12206 -0.11710 0.06756 0.14306 -0.00727 37 13 O 1S 0.26639 0.08969 -0.10591 -0.06766 -0.08293 38 1PX -0.24227 -0.13036 0.05266 0.16945 -0.24427 39 1PY -0.21709 -0.06245 0.24572 0.13158 0.16630 40 1PZ 0.15663 0.05654 -0.09789 -0.10852 -0.18490 41 14 O 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-0.24453 -0.16365 21 9 C 1S 0.07444 0.00042 -0.05024 0.04224 0.00299 22 1PX 0.09146 0.05572 0.08452 0.05165 -0.00649 23 1PY 0.13092 0.17078 -0.14779 -0.00940 -0.02505 24 1PZ 0.05542 0.32787 0.11562 -0.03872 -0.01752 25 10 C 1S -0.10091 0.01348 0.05395 -0.02037 -0.05744 26 1PX -0.06280 0.12491 0.10717 0.11308 0.10991 27 1PY -0.02967 0.04101 -0.13605 0.03100 -0.05560 28 1PZ -0.22933 0.05633 -0.07379 -0.00255 -0.07824 29 11 O 1S -0.16965 -0.10814 0.24990 -0.00679 0.01493 30 1PX 0.16013 0.10070 -0.02278 0.06016 0.03015 31 1PY -0.15921 -0.03088 0.33027 -0.02850 0.02142 32 1PZ 0.10326 0.34491 0.01509 -0.03923 -0.05424 33 12 O 1S 0.37070 -0.11738 0.05566 -0.01912 0.09062 34 1PX 0.07493 0.07506 0.13032 0.10903 0.21504 35 1PY 0.10611 -0.00167 -0.13058 0.05257 0.06445 36 1PZ 0.41874 -0.15672 0.03746 -0.04250 0.15506 37 13 O 1S -0.00536 -0.06527 0.08562 0.03265 0.07727 38 1PX -0.09247 0.02875 0.35061 0.00864 0.18834 39 1PY 0.02003 0.27001 -0.09096 -0.11593 -0.09438 40 1PZ 0.18597 0.42899 0.05550 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-0.52140 -0.51646 -0.49366 1 1 C 1S -0.01926 0.01435 0.03176 0.06949 -0.02916 2 1PX 0.05154 -0.02835 0.11344 0.01420 0.23013 3 1PY -0.01325 -0.01784 0.17351 -0.14920 -0.14553 4 1PZ 0.14662 0.03890 0.08368 -0.12746 0.11380 5 2 C 1S 0.02523 -0.01438 -0.01867 -0.04708 -0.03819 6 1PX -0.07595 0.02054 -0.18419 -0.12079 -0.17811 7 1PY -0.01484 -0.00929 -0.07538 0.22587 -0.09354 8 1PZ 0.09021 0.01996 -0.06110 0.10099 0.11878 9 3 C 1S 0.06629 0.01453 -0.01829 0.01822 0.06791 10 1PX -0.08593 0.06525 -0.06754 -0.22186 0.21853 11 1PY 0.26676 0.12054 0.01462 -0.21585 0.12978 12 1PZ -0.05610 0.14119 0.04100 0.14484 -0.12174 13 4 C 1S -0.00047 -0.00961 0.01350 -0.06235 -0.02259 14 1PX -0.09535 0.07103 0.00426 -0.05757 -0.23260 15 1PY -0.21354 0.01161 -0.00575 0.18252 -0.05331 16 1PZ 0.21253 0.10552 0.06733 -0.14718 0.20111 17 5 H 1S -0.04199 0.00586 -0.09415 -0.19557 -0.12949 18 6 H 1S 0.12182 0.02961 -0.04012 -0.23298 0.24183 19 7 H 1S 0.20541 -0.00185 0.03036 -0.15495 0.21410 20 8 H 1S -0.04483 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Eigenvalues -- -0.48235 -0.47684 -0.44205 -0.42041 -0.41965 1 1 C 1S -0.00599 -0.02010 0.02512 0.00151 0.00734 2 1PX 0.02044 0.17037 -0.05673 0.01853 -0.01133 3 1PY 0.01596 -0.15609 -0.26787 0.02284 0.04252 4 1PZ -0.03260 -0.10748 0.40336 0.05977 -0.06194 5 2 C 1S -0.02398 0.01194 -0.05792 -0.01635 0.00124 6 1PX 0.01397 -0.15588 0.09747 -0.02047 -0.00062 7 1PY -0.07555 0.20097 -0.21035 -0.08653 0.03817 8 1PZ -0.03719 0.02565 0.40855 0.01973 -0.07555 9 3 C 1S -0.06333 0.02457 0.04145 0.03361 0.01759 10 1PX 0.08342 0.15193 0.16233 -0.01017 -0.01669 11 1PY -0.12491 0.00016 0.05296 0.01141 0.04926 12 1PZ 0.03300 -0.11029 0.36784 -0.10201 0.01470 13 4 C 1S 0.02022 -0.03372 -0.02092 0.00293 -0.00699 14 1PX 0.01313 -0.25911 0.23052 -0.01216 0.01347 15 1PY 0.09748 -0.00683 0.27913 -0.04243 -0.01851 16 1PZ -0.05401 0.05120 0.27494 -0.03734 0.00909 17 5 H 1S 0.02736 -0.17796 0.04724 0.00324 -0.00166 18 6 H 1S -0.05716 0.12458 -0.04576 0.02779 0.00635 19 7 H 1S -0.04854 0.14798 -0.14582 0.01170 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0.00000 0.84246 Gross orbital populations: 1 1 1 C 1S 1.10977 2 1PX 0.96025 3 1PY 1.05269 4 1PZ 0.95433 5 2 C 1S 1.12270 6 1PX 1.07540 7 1PY 1.01771 8 1PZ 1.06216 9 3 C 1S 1.12817 10 1PX 1.04287 11 1PY 1.04254 12 1PZ 1.10078 13 4 C 1S 1.11478 14 1PX 0.99184 15 1PY 0.98297 16 1PZ 0.94602 17 5 H 1S 0.80651 18 6 H 1S 0.78621 19 7 H 1S 0.82594 20 8 H 1S 0.83381 21 9 C 1S 1.08699 22 1PX 0.80955 23 1PY 0.77960 24 1PZ 0.68795 25 10 C 1S 1.08847 26 1PX 0.66993 27 1PY 0.82612 28 1PZ 0.78146 29 11 O 1S 1.85214 30 1PX 1.76189 31 1PY 1.32291 32 1PZ 1.56928 33 12 O 1S 1.85155 34 1PX 1.51048 35 1PY 1.80637 36 1PZ 1.32273 37 13 O 1S 1.84950 38 1PX 1.34788 39 1PY 1.51827 40 1PZ 1.72716 41 14 O 1S 1.85031 42 1PX 1.81927 43 1PY 1.26161 44 1PZ 1.50384 45 15 C 1S 1.10458 46 1PX 0.83369 47 1PY 1.11630 48 1PZ 1.12041 49 16 H 1S 0.85371 50 17 H 1S 0.84548 51 18 H 1S 0.84485 52 19 C 1S 1.10651 53 1PX 1.16018 54 1PY 0.78183 55 1PZ 1.13732 56 20 H 1S 0.84801 57 21 H 1S 0.84198 58 22 H 1S 0.84246 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.077033 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.277972 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.314360 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.035600 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.806508 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.786210 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 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7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.442811 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.435017 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.174982 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.853706 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.845484 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844846 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 19 C 4.185843 0.000000 0.000000 0.000000 20 H 0.000000 0.848005 0.000000 0.000000 21 H 0.000000 0.000000 0.841985 0.000000 22 H 0.000000 0.000000 0.000000 0.842456 Mulliken charges: 1 1 C -0.077033 2 C -0.277972 3 C -0.314360 4 C -0.035600 5 H 0.193492 6 H 0.213790 7 H 0.174059 8 H 0.166187 9 C 0.635908 10 C 0.634015 11 O -0.506222 12 O -0.491129 13 O -0.442811 14 O -0.435017 15 C -0.174982 16 H 0.146294 17 H 0.154516 18 H 0.155154 19 C -0.185843 20 H 0.151995 21 H 0.158015 22 H 0.157544 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.089154 2 C -0.084481 3 C -0.100570 4 C 0.138460 9 C 0.635908 10 C 0.634015 11 O -0.506222 12 O -0.491129 13 O -0.442811 14 O -0.435017 15 C 0.280982 19 C 0.281711 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3963 Y= -2.2276 Z= -0.9970 Tot= 2.4725 N-N= 4.110150367720D+02 E-N=-7.376327728172D+02 KE=-3.931629369237D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.188351 -0.971506 2 O -1.182483 -0.970671 3 O -1.125867 -0.922077 4 O -1.121882 -0.916339 5 O -1.083830 -1.052941 6 O -1.024557 -0.975304 7 O -0.961780 -0.902832 8 O -0.929166 -0.894870 9 O -0.872730 -0.840211 10 O -0.814177 -0.739579 11 O -0.756381 -0.671668 12 O -0.718430 -0.648485 13 O -0.666288 -0.592409 14 O -0.651950 -0.537835 15 O -0.624100 -0.523356 16 O -0.622255 -0.487162 17 O -0.614452 -0.501882 18 O -0.602621 -0.495166 19 O -0.589382 -0.537840 20 O -0.551351 -0.483031 21 O -0.540182 -0.491021 22 O -0.533019 -0.465217 23 O -0.521401 -0.440156 24 O -0.516455 -0.472060 25 O -0.493659 -0.451462 26 O -0.482345 -0.392843 27 O -0.476845 -0.395075 28 O -0.442050 -0.416253 29 O -0.420409 -0.283411 30 O -0.419649 -0.278692 31 O -0.411778 -0.257805 32 O -0.407282 -0.266456 33 O -0.397578 -0.382533 34 V -0.033883 -0.292598 35 V 0.002450 -0.259152 36 V 0.019861 -0.205486 37 V 0.041869 -0.198392 38 V 0.045034 -0.195758 39 V 0.050146 -0.215849 40 V 0.098883 -0.194808 41 V 0.106749 -0.172905 42 V 0.123137 -0.114348 43 V 0.125464 -0.110698 44 V 0.138031 -0.168063 45 V 0.156403 -0.137754 46 V 0.159807 -0.106782 47 V 0.170401 -0.157634 48 V 0.175537 -0.182371 49 V 0.181903 -0.254198 50 V 0.186276 -0.213795 51 V 0.189548 -0.242032 52 V 0.190438 -0.249207 53 V 0.191133 -0.242285 54 V 0.192317 -0.228735 55 V 0.192590 -0.229148 56 V 0.205776 -0.261173 57 V 0.206025 -0.267949 58 V 0.208537 -0.264929 Total kinetic energy from orbitals=-3.931629369237D+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 0.000035498 -0.000048633 0.000043522 2 6 0.000015674 -0.000002890 0.000016824 3 6 0.000034304 -0.000066658 0.000051891 4 6 0.000025825 -0.000065417 0.000054182 5 1 0.000006501 0.000002439 -0.000000688 6 1 0.000003170 -0.000006697 0.000006372 7 1 0.000002613 -0.000005438 0.000004087 8 1 0.000006154 -0.000005248 0.000004392 9 6 0.000064990 -0.000024046 0.000009292 10 6 -0.000096636 0.000002786 0.000039940 11 8 0.000126481 -0.000018325 -0.000000681 12 8 -0.000349874 0.000088139 -0.000086292 13 8 0.000091669 0.000017652 -0.000051456 14 8 0.000032779 -0.000013951 0.000051457 15 6 0.000110223 0.000078091 -0.000123967 16 1 0.000016262 0.000007286 -0.000023642 17 1 0.000005975 0.000020226 -0.000007436 18 1 0.000002434 0.000004982 -0.000006314 19 6 -0.000102276 0.000001937 0.000026827 20 1 -0.000051466 0.000012955 0.000015471 21 1 0.000000279 0.000015406 -0.000043538 22 1 0.000019421 0.000005406 0.000019758 ------------------------------------------------------------------- Cartesian Forces: Max 0.000349874 RMS 0.000062745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002276906 RMS 0.000460156 Search for a local minimum. Step number 1 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00972 0.00974 0.00995 0.01088 0.01163 Eigenvalues --- 0.01274 0.01341 0.01931 0.01973 0.02042 Eigenvalues --- 0.02079 0.02092 0.02103 0.02912 0.02938 Eigenvalues --- 0.10255 0.10274 0.10904 0.10908 0.15996 Eigenvalues --- 0.15996 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22001 0.22001 0.22001 0.24995 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.33490 Eigenvalues --- 0.33759 0.33927 0.34066 0.34130 0.34147 Eigenvalues --- 0.34224 0.34243 0.34277 0.34319 0.34320 Eigenvalues --- 0.35069 0.35746 0.37693 0.37900 0.48754 Eigenvalues --- 0.49338 0.57712 0.58161 1.00282 1.01723 RFO step: Lambda=-2.20075548D-04 EMin= 9.71798200D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08436306 RMS(Int)= 0.00106210 Iteration 2 RMS(Cart)= 0.00197521 RMS(Int)= 0.00005035 Iteration 3 RMS(Cart)= 0.00000143 RMS(Int)= 0.00005034 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52426 0.00044 0.00000 0.00076 0.00076 2.52503 R2 2.77780 0.00044 0.00000 0.00122 0.00122 2.77903 R3 2.07454 -0.00001 0.00000 -0.00002 -0.00002 2.07452 R4 2.06795 0.00000 0.00000 -0.00001 -0.00001 2.06794 R5 2.80518 -0.00001 0.00000 -0.00002 -0.00002 2.80516 R6 2.52798 0.00011 0.00000 0.00020 0.00020 2.52818 R7 2.08199 0.00000 0.00000 -0.00001 -0.00001 2.08198 R8 2.78862 0.00029 0.00000 0.00082 0.00082 2.78944 R9 2.07738 0.00000 0.00000 0.00001 0.00001 2.07739 R10 2.28526 0.00004 0.00000 0.00004 0.00004 2.28530 R11 2.61144 0.00013 0.00000 0.00027 0.00027 2.61171 R12 2.27957 -0.00006 0.00000 -0.00006 -0.00006 2.27951 R13 2.60539 -0.00007 0.00000 -0.00014 -0.00014 2.60525 R14 2.74511 0.00004 0.00000 0.00010 0.00010 2.74522 R15 2.74814 -0.00001 0.00000 -0.00003 -0.00003 2.74810 R16 2.06794 -0.00002 0.00000 -0.00007 -0.00007 2.06786 R17 2.07084 0.00000 0.00000 -0.00001 -0.00001 2.07083 R18 2.06864 0.00000 0.00000 0.00001 0.00001 2.06866 R19 2.06954 -0.00005 0.00000 -0.00014 -0.00014 2.06939 R20 2.07111 -0.00004 0.00000 -0.00011 -0.00011 2.07101 R21 2.06923 -0.00003 0.00000 -0.00008 -0.00008 2.06915 A1 2.17685 0.00228 0.00000 0.01036 0.01036 2.18721 A2 2.10780 -0.00113 0.00000 -0.00509 -0.00509 2.10271 A3 1.99832 -0.00114 0.00000 -0.00517 -0.00517 1.99314 A4 2.14234 -0.00088 0.00000 -0.00399 -0.00399 2.13835 A5 2.16065 0.00176 0.00000 0.00799 0.00799 2.16864 A6 1.97978 -0.00088 0.00000 -0.00396 -0.00396 1.97581 A7 2.13753 0.00015 0.00000 0.00084 0.00080 2.13833 A8 2.16709 -0.00030 0.00000 -0.00126 -0.00131 2.16578 A9 1.97818 0.00016 0.00000 0.00087 0.00083 1.97901 A10 2.14666 0.00094 0.00000 0.00424 0.00416 2.15082 A11 2.01147 -0.00047 0.00000 -0.00214 -0.00222 2.00925 A12 2.12504 -0.00047 0.00000 -0.00220 -0.00228 2.12277 A13 2.22910 0.00019 0.00000 0.00081 0.00063 2.22973 A14 1.93442 -0.00011 0.00000 -0.00040 -0.00058 1.93384 A15 2.11965 -0.00008 0.00000 -0.00027 -0.00045 2.11920 A16 2.24843 -0.00011 0.00000 -0.00065 -0.00081 2.24762 A17 1.89754 0.00016 0.00000 0.00040 0.00023 1.89778 A18 2.13693 -0.00006 0.00000 -0.00048 -0.00064 2.13629 A19 2.03431 0.00020 0.00000 0.00082 0.00082 2.03512 A20 2.04525 -0.00011 0.00000 -0.00042 -0.00042 2.04483 A21 1.89327 0.00003 0.00000 0.00025 0.00024 1.89351 A22 1.92787 -0.00001 0.00000 -0.00010 -0.00010 1.92777 A23 1.79436 -0.00001 0.00000 -0.00008 -0.00008 1.79427 A24 1.93285 0.00000 0.00000 0.00006 0.00006 1.93291 A25 1.95529 0.00000 0.00000 0.00003 0.00003 1.95533 A26 1.95484 -0.00001 0.00000 -0.00015 -0.00015 1.95469 A27 1.87722 0.00003 0.00000 0.00019 0.00019 1.87740 A28 1.93846 -0.00002 0.00000 -0.00016 -0.00016 1.93830 A29 1.80049 0.00000 0.00000 0.00000 0.00000 1.80049 A30 1.93699 0.00000 0.00000 0.00001 0.00001 1.93700 A31 1.95247 0.00000 0.00000 0.00004 0.00004 1.95251 A32 1.95259 -0.00001 0.00000 -0.00008 -0.00008 1.95251 D1 3.12606 0.00016 0.00000 0.00635 0.00635 3.13241 D2 0.01761 0.00013 0.00000 0.00484 0.00484 0.02245 D3 0.00793 0.00004 0.00000 0.00081 0.00081 0.00874 D4 -3.10052 0.00000 0.00000 -0.00070 -0.00070 -3.10122 D5 0.92578 0.00017 0.00000 0.00705 0.00705 0.93283 D6 -2.22040 -0.00033 0.00000 -0.01643 -0.01644 -2.23684 D7 -2.23797 0.00028 0.00000 0.01227 0.01227 -2.22570 D8 0.89904 -0.00022 0.00000 -0.01121 -0.01122 0.88782 D9 1.73698 0.00034 0.00000 0.02885 0.02884 1.76583 D10 -1.42972 -0.00009 0.00000 -0.00447 -0.00447 -1.43419 D11 -1.37423 0.00032 0.00000 0.02749 0.02749 -1.34675 D12 1.74225 -0.00012 0.00000 -0.00583 -0.00583 1.73642 D13 0.00017 -0.00060 0.00000 -0.02130 -0.02129 -0.02112 D14 -3.13655 -0.00007 0.00000 0.00368 0.00368 -3.13287 D15 -3.10939 -0.00098 0.00000 -0.03951 -0.03951 3.13429 D16 0.03708 -0.00045 0.00000 -0.01453 -0.01453 0.02255 D17 2.98261 0.00024 0.00000 0.01022 0.01022 2.99283 D18 -0.15411 -0.00025 0.00000 -0.02587 -0.02587 -0.17998 D19 -0.12955 -0.00011 0.00000 -0.00652 -0.00652 -0.13606 D20 3.01692 -0.00060 0.00000 -0.04261 -0.04261 2.97431 D21 3.09694 0.00054 0.00000 0.03248 0.03247 3.12940 D22 -0.04014 0.00008 0.00000 -0.00099 -0.00098 -0.04111 D23 3.11922 0.00041 0.00000 0.02602 0.02602 -3.13795 D24 -0.04555 0.00001 0.00000 -0.00474 -0.00474 -0.05029 D25 -1.34099 0.00001 0.00000 0.00119 0.00119 -1.33980 D26 0.78045 0.00003 0.00000 0.00136 0.00136 0.78181 D27 2.86899 0.00000 0.00000 0.00109 0.00109 2.87008 D28 -1.55476 0.00004 0.00000 0.00365 0.00365 -1.55111 D29 0.56794 0.00004 0.00000 0.00369 0.00369 0.57163 D30 2.66246 0.00002 0.00000 0.00351 0.00351 2.66597 Item Value Threshold Converged? Maximum Force 0.002277 0.000450 NO RMS Force 0.000460 0.000300 NO Maximum Displacement 0.281770 0.001800 NO RMS Displacement 0.084664 0.001200 NO Predicted change in Energy=-1.110459D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.877028 0.230467 0.018264 2 6 0 -2.103029 -0.234973 0.274551 3 6 0 0.555137 -1.720916 -0.481749 4 6 0 0.367274 -0.545495 0.128947 5 1 0 -2.998985 0.386911 0.184971 6 1 0 -0.222999 -2.199317 -1.097756 7 1 0 1.156952 -0.077411 0.733744 8 1 0 -0.730583 1.274406 -0.288150 9 6 0 1.798676 -2.511023 -0.390957 10 6 0 -2.392557 -1.614168 0.740936 11 8 0 1.992584 -3.635250 -0.792185 12 8 0 -2.641261 -1.997619 1.857263 13 8 0 2.804684 -1.775889 0.207053 14 8 0 -2.412771 -2.455711 -0.350874 15 6 0 4.085063 -2.441379 0.374699 16 1 0 4.009080 -3.132196 1.219932 17 1 0 4.361075 -2.976841 -0.540699 18 1 0 4.765239 -1.609590 0.584040 19 6 0 -2.687170 -3.861674 -0.100330 20 1 0 -1.729569 -4.355590 0.095213 21 1 0 -3.372112 -3.984388 0.746343 22 1 0 -3.135895 -4.199447 -1.040256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336187 0.000000 3 C 2.471641 3.137812 0.000000 4 C 1.470597 2.493996 1.337855 0.000000 5 H 2.134237 1.094304 4.185598 3.493453 0.000000 6 H 2.752654 3.045716 1.101739 2.142043 4.005004 7 H 2.178021 3.295931 2.130895 1.099306 4.217649 8 H 1.097790 2.116238 3.265350 2.165940 2.481359 9 C 3.852613 4.565809 1.476110 2.486467 5.634472 10 C 2.494346 1.484426 3.193001 3.022128 2.163601 11 O 4.882138 5.428983 2.413980 3.610638 6.484472 12 O 3.385085 2.429319 3.970453 3.761252 2.934367 13 O 4.197155 5.144378 2.353281 2.731472 6.193607 14 O 3.116140 2.327826 3.060316 3.407023 2.951487 15 C 5.646960 6.570444 3.703100 4.180518 7.630135 16 H 6.051906 6.829753 4.100872 4.598264 7.910009 17 H 6.167413 7.068741 4.008239 4.723380 8.124771 18 H 5.961635 7.011309 4.344336 4.547693 8.026734 19 C 4.476192 3.692522 3.903957 4.514337 4.269554 20 H 4.665262 4.141391 3.534724 4.349105 4.910274 21 H 4.951822 3.986386 4.696254 5.117633 4.422964 22 H 5.084003 4.302625 4.480934 5.195247 4.749169 6 7 8 9 10 6 H 0.000000 7 H 3.124283 0.000000 8 H 3.602756 2.536624 0.000000 9 C 2.164231 2.756671 4.553811 0.000000 10 C 2.903475 3.867905 3.487841 4.433054 0.000000 11 O 2.657835 3.960424 5.636880 1.209326 5.066033 12 O 3.823716 4.401808 4.354266 5.003111 1.206265 13 O 3.323955 2.424304 4.695491 1.382060 5.227092 14 O 2.327804 4.424436 4.092367 4.212001 1.378641 15 C 4.559179 3.780357 6.118568 2.412187 6.540487 16 H 4.914513 4.207461 6.645063 2.804765 6.596575 17 H 4.682797 4.505253 6.637910 2.608696 7.007924 18 H 5.297050 3.922973 6.267552 3.250184 7.159517 19 C 3.135351 5.458351 5.499348 4.693776 2.417810 20 H 2.888329 5.200245 5.730776 4.010898 2.893424 21 H 4.062523 5.981392 5.975179 5.495571 2.564663 22 H 3.533948 6.210217 6.026131 5.255698 3.226277 11 12 13 14 15 11 O 0.000000 12 O 5.583361 0.000000 13 O 2.261682 5.694793 0.000000 14 O 4.581836 2.266699 5.291056 0.000000 15 C 2.676829 6.902054 1.452706 6.538235 0.000000 16 H 2.892738 6.776466 2.077514 6.645693 1.094267 17 H 2.471133 7.466043 2.103276 6.796514 1.095835 18 H 3.699312 7.525151 2.003385 7.287923 1.094685 19 C 4.736035 2.703512 5.882639 1.454234 6.935851 20 H 3.893686 3.081563 5.217932 2.067680 6.127990 21 H 5.591863 2.390719 6.581877 2.112125 7.624202 22 H 5.165380 3.672645 6.536045 2.009669 7.565391 16 17 18 19 20 16 H 0.000000 17 H 1.802181 0.000000 18 H 1.815065 1.815974 0.000000 19 C 6.864037 7.117205 7.815283 0.000000 20 H 5.974428 6.277044 7.068380 1.095075 0.000000 21 H 7.445302 7.904037 8.478354 1.095929 1.805466 22 H 7.569554 7.612416 8.471931 1.094945 1.814228 21 22 21 H 0.000000 22 H 1.814934 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 0.960698 -2.059880 -0.503920 2 6 0 2.161599 -1.521631 -0.272579 3 6 0 -0.668221 -0.202789 -0.586638 4 6 0 -0.329081 -1.431645 -0.180738 5 1 0 3.094684 -2.034714 -0.524770 6 1 0 0.009048 0.433358 -1.178626 7 1 0 -1.019669 -2.057097 0.402675 8 1 0 0.875013 -3.056672 -0.955814 9 6 0 -1.960202 0.442367 -0.280926 10 6 0 2.375641 -0.204548 0.377805 11 8 0 -2.282329 1.589475 -0.487923 12 8 0 2.690378 0.032854 1.517829 13 8 0 -2.843827 -0.465759 0.270983 14 8 0 2.227817 0.786249 -0.569360 15 6 0 -4.155101 0.041889 0.635962 16 1 0 -4.061683 0.605130 1.569478 17 1 0 -4.555610 0.677009 -0.162205 18 1 0 -4.742056 -0.873029 0.765364 19 6 0 2.405298 2.159935 -0.126321 20 1 0 1.431187 2.525555 0.215175 21 1 0 3.150618 2.222125 0.674735 22 1 0 2.738377 2.673598 -1.034128 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5550248 0.4887345 0.4148611 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 409.4295024922 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\vhp115\AMy work\AAyear 3 transition structures\extension\ex_reacOpt_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 -0.006664 -0.002206 0.006713 Ang= -1.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224231047825 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 0.9943 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 -0.000449832 -0.001197918 0.000373708 2 6 0.001999754 -0.000372324 0.000040766 3 6 -0.000618420 0.000013605 0.000573234 4 6 -0.000320115 0.000527418 -0.000803087 5 1 -0.000234702 0.000052316 0.000104011 6 1 -0.000048171 -0.000048809 0.000424202 7 1 -0.000098273 -0.000147088 0.000432434 8 1 0.000165305 0.000271361 -0.000026438 9 6 0.000637018 0.000498335 -0.002356723 10 6 -0.002433507 0.000778939 -0.000680797 11 8 -0.000223272 -0.000197933 0.001065530 12 8 0.000793204 -0.000136331 0.000273921 13 8 -0.000115657 -0.000065560 0.000479428 14 8 0.000910530 -0.000048610 0.000022271 15 6 -0.000084795 -0.000039561 0.000088657 16 1 0.000055133 -0.000015423 -0.000021176 17 1 -0.000044155 0.000022454 -0.000015173 18 1 -0.000028614 0.000019898 -0.000006833 19 6 0.000241114 0.000010307 0.000042079 20 1 -0.000099225 -0.000004142 0.000008797 21 1 -0.000022788 0.000031106 -0.000003794 22 1 0.000019470 0.000047960 -0.000015018 ------------------------------------------------------------------- Cartesian Forces: Max 0.002433507 RMS 0.000609919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001242028 RMS 0.000365026 Search for a local minimum. Step number 2 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -5.13D-05 DEPred=-1.11D-04 R= 4.62D-01 Trust test= 4.62D-01 RLast= 9.62D-02 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00747 0.00974 0.00995 0.01036 0.01156 Eigenvalues --- 0.01308 0.01617 0.01949 0.01988 0.02025 Eigenvalues --- 0.02079 0.02086 0.02569 0.02936 0.03946 Eigenvalues --- 0.10255 0.10273 0.10903 0.10908 0.15990 Eigenvalues --- 0.15997 0.15997 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.21147 Eigenvalues --- 0.22000 0.22001 0.22469 0.24973 0.24979 Eigenvalues --- 0.24997 0.25000 0.25000 0.25255 0.33499 Eigenvalues --- 0.33762 0.33940 0.34129 0.34146 0.34185 Eigenvalues --- 0.34225 0.34243 0.34277 0.34320 0.34346 Eigenvalues --- 0.35057 0.36572 0.37700 0.37907 0.48749 Eigenvalues --- 0.49337 0.57733 0.59107 1.00301 1.01733 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-4.10176138D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.65675 0.34325 Iteration 1 RMS(Cart)= 0.04995099 RMS(Int)= 0.00106467 Iteration 2 RMS(Cart)= 0.00148044 RMS(Int)= 0.00005092 Iteration 3 RMS(Cart)= 0.00000181 RMS(Int)= 0.00005092 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52503 -0.00124 -0.00026 -0.00049 -0.00075 2.52427 R2 2.77903 -0.00106 -0.00042 -0.00049 -0.00091 2.77811 R3 2.07452 0.00029 0.00001 0.00054 0.00054 2.07507 R4 2.06794 0.00021 0.00000 0.00039 0.00040 2.06833 R5 2.80516 -0.00063 0.00001 -0.00123 -0.00123 2.80393 R6 2.52818 -0.00034 -0.00007 -0.00015 -0.00021 2.52797 R7 2.08198 -0.00018 0.00000 -0.00037 -0.00036 2.08162 R8 2.78944 0.00000 -0.00028 0.00098 0.00070 2.79014 R9 2.07739 0.00010 0.00000 0.00021 0.00021 2.07760 R10 2.28530 -0.00021 -0.00001 -0.00009 -0.00010 2.28519 R11 2.61171 0.00003 -0.00009 0.00036 0.00027 2.61198 R12 2.27951 0.00013 0.00002 0.00002 0.00004 2.27955 R13 2.60525 -0.00008 0.00005 -0.00027 -0.00022 2.60503 R14 2.74522 -0.00008 -0.00004 -0.00001 -0.00005 2.74517 R15 2.74810 -0.00010 0.00001 -0.00022 -0.00021 2.74790 R16 2.06786 -0.00001 0.00002 -0.00011 -0.00008 2.06778 R17 2.07083 -0.00001 0.00000 -0.00003 -0.00002 2.07080 R18 2.06866 0.00000 0.00000 0.00001 0.00000 2.06866 R19 2.06939 -0.00008 0.00005 -0.00033 -0.00028 2.06911 R20 2.07101 0.00001 0.00004 -0.00011 -0.00008 2.07093 R21 2.06915 -0.00001 0.00003 -0.00011 -0.00009 2.06906 A1 2.18721 -0.00038 -0.00355 0.01126 0.00769 2.19490 A2 2.10271 0.00032 0.00175 -0.00495 -0.00322 2.09949 A3 1.99314 0.00006 0.00178 -0.00612 -0.00436 1.98878 A4 2.13835 0.00024 0.00137 -0.00384 -0.00248 2.13587 A5 2.16864 -0.00021 -0.00274 0.00893 0.00618 2.17483 A6 1.97581 -0.00002 0.00136 -0.00490 -0.00355 1.97226 A7 2.13833 -0.00001 -0.00027 0.00076 0.00049 2.13882 A8 2.16578 -0.00014 0.00045 -0.00201 -0.00156 2.16422 A9 1.97901 0.00014 -0.00028 0.00142 0.00114 1.98015 A10 2.15082 -0.00049 -0.00143 0.00350 0.00209 2.15291 A11 2.00925 0.00021 0.00076 -0.00209 -0.00132 2.00793 A12 2.12277 0.00028 0.00078 -0.00186 -0.00106 2.12170 A13 2.22973 0.00030 -0.00022 0.00178 0.00154 2.23126 A14 1.93384 -0.00028 0.00020 -0.00116 -0.00099 1.93284 A15 2.11920 0.00001 0.00016 -0.00026 -0.00013 2.11906 A16 2.24762 0.00011 0.00028 0.00031 0.00032 2.24794 A17 1.89778 -0.00027 -0.00008 0.00060 0.00025 1.89803 A18 2.13629 0.00023 0.00022 0.00091 0.00086 2.13716 A19 2.03512 -0.00006 -0.00028 0.00082 0.00054 2.03566 A20 2.04483 -0.00006 0.00015 -0.00066 -0.00051 2.04432 A21 1.89351 0.00012 -0.00008 0.00084 0.00075 1.89426 A22 1.92777 -0.00010 0.00003 -0.00053 -0.00050 1.92727 A23 1.79427 -0.00006 0.00003 -0.00036 -0.00033 1.79394 A24 1.93291 0.00000 -0.00002 0.00009 0.00007 1.93297 A25 1.95533 0.00001 -0.00001 0.00011 0.00010 1.95542 A26 1.95469 0.00002 0.00005 -0.00015 -0.00010 1.95459 A27 1.87740 0.00011 -0.00006 0.00071 0.00065 1.87805 A28 1.93830 -0.00006 0.00005 -0.00042 -0.00036 1.93793 A29 1.80049 -0.00009 0.00000 -0.00040 -0.00040 1.80008 A30 1.93700 0.00000 0.00000 0.00007 0.00006 1.93706 A31 1.95251 0.00001 -0.00002 0.00011 0.00010 1.95261 A32 1.95251 0.00002 0.00003 -0.00008 -0.00005 1.95246 D1 3.13241 0.00021 -0.00218 0.01415 0.01197 -3.13880 D2 0.02245 0.00002 -0.00166 0.00626 0.00460 0.02704 D3 0.00874 0.00000 -0.00028 0.00109 0.00081 0.00956 D4 -3.10122 -0.00018 0.00024 -0.00680 -0.00656 -3.10778 D5 0.93283 -0.00051 -0.00242 -0.01388 -0.01630 0.91653 D6 -2.23684 -0.00019 0.00564 -0.03187 -0.02623 -2.26306 D7 -2.22570 -0.00032 -0.00421 -0.00154 -0.00576 -2.23146 D8 0.88782 0.00001 0.00385 -0.01954 -0.01569 0.87214 D9 1.76583 -0.00036 -0.00990 0.01936 0.00946 1.77529 D10 -1.43419 0.00112 0.00153 0.05480 0.05633 -1.37786 D11 -1.34675 -0.00053 -0.00943 0.01213 0.00270 -1.34405 D12 1.73642 0.00094 0.00200 0.04757 0.04957 1.78599 D13 -0.02112 -0.00023 0.00731 -0.02980 -0.02249 -0.04362 D14 -3.13287 -0.00057 -0.00126 -0.01067 -0.01193 3.13838 D15 3.13429 -0.00006 0.01356 -0.04630 -0.03274 3.10155 D16 0.02255 -0.00040 0.00499 -0.02718 -0.02219 0.00036 D17 2.99283 -0.00080 -0.00351 -0.02714 -0.03065 2.96218 D18 -0.17998 0.00036 0.00888 -0.01382 -0.00493 -0.18491 D19 -0.13606 -0.00064 0.00224 -0.04230 -0.04007 -0.17613 D20 2.97431 0.00051 0.01463 -0.02898 -0.01435 2.95996 D21 3.12940 -0.00053 -0.01114 0.01296 0.00183 3.13123 D22 -0.04111 0.00055 0.00033 0.02535 0.02567 -0.01545 D23 -3.13795 -0.00072 -0.00893 -0.00497 -0.01390 3.13133 D24 -0.05029 0.00064 0.00163 0.02772 0.02936 -0.02093 D25 -1.33980 0.00001 -0.00041 0.00176 0.00135 -1.33844 D26 0.78181 0.00003 -0.00047 0.00208 0.00161 0.78342 D27 2.87008 -0.00002 -0.00037 0.00145 0.00108 2.87116 D28 -1.55111 0.00003 -0.00125 0.00656 0.00531 -1.54581 D29 0.57163 0.00006 -0.00127 0.00684 0.00558 0.57721 D30 2.66597 0.00001 -0.00121 0.00632 0.00511 2.67108 Item Value Threshold Converged? Maximum Force 0.001242 0.000450 NO RMS Force 0.000365 0.000300 NO Maximum Displacement 0.165468 0.001800 NO RMS Displacement 0.050054 0.001200 NO Predicted change in Energy=-1.134920D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.873114 0.221944 0.040404 2 6 0 -2.110484 -0.224259 0.273105 3 6 0 0.542074 -1.747398 -0.441471 4 6 0 0.361516 -0.566913 0.161362 5 1 0 -2.993633 0.412843 0.163053 6 1 0 -0.243470 -2.232088 -1.042636 7 1 0 1.155985 -0.099052 0.760229 8 1 0 -0.708297 1.263737 -0.265009 9 6 0 1.792984 -2.528446 -0.369523 10 6 0 -2.439372 -1.597599 0.728478 11 8 0 1.979675 -3.665623 -0.736007 12 8 0 -2.726896 -1.977933 1.836539 13 8 0 2.807654 -1.777025 0.192876 14 8 0 -2.385575 -2.448409 -0.354829 15 6 0 4.097576 -2.429273 0.337623 16 1 0 4.049085 -3.109979 1.192968 17 1 0 4.355667 -2.973692 -0.577704 18 1 0 4.774980 -1.588796 0.519446 19 6 0 -2.666894 -3.853708 -0.108926 20 1 0 -1.722006 -4.339065 0.156552 21 1 0 -3.407318 -3.972686 0.690191 22 1 0 -3.048333 -4.203673 -1.073724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335788 0.000000 3 C 2.472503 3.141120 0.000000 4 C 1.470114 2.498135 1.337742 0.000000 5 H 2.132624 1.094515 4.187280 3.495275 0.000000 6 H 2.755304 3.041101 1.101546 2.142062 4.001593 7 H 2.176794 3.304964 2.130261 1.099416 4.223504 8 H 1.098078 2.114197 3.265195 2.162768 2.475887 9 C 3.852371 4.578134 1.476478 2.485670 5.643272 10 C 2.497468 1.483777 3.206282 3.037911 2.160738 11 O 4.884096 5.439732 2.415168 3.609116 6.494304 12 O 3.391469 2.428921 3.991070 3.786222 2.930446 13 O 4.191322 5.158061 2.352897 2.729278 6.200914 14 O 3.094274 2.327406 3.011653 3.369420 2.970640 15 C 5.641369 6.588342 3.703179 4.178229 7.641553 16 H 6.054598 6.863950 4.102089 4.596690 7.941717 17 H 6.159083 7.077737 4.008222 4.721446 8.125857 18 H 5.950565 7.023692 4.343502 4.544352 8.030250 19 C 4.455433 3.691672 3.852870 4.477427 4.287679 20 H 4.640787 4.134746 3.492912 4.309318 4.919116 21 H 4.943615 3.988288 4.672287 5.107158 4.436426 22 H 5.055586 4.304561 4.395914 5.136004 4.779627 6 7 8 9 10 6 H 0.000000 7 H 3.123882 0.000000 8 H 3.611309 2.526629 0.000000 9 C 2.165191 2.753917 4.544004 0.000000 10 C 2.891610 3.895285 3.488679 4.470450 0.000000 11 O 2.662971 3.954442 5.634325 1.209271 5.094056 12 O 3.810729 4.445830 4.358861 5.059555 1.206285 13 O 3.323090 2.421878 4.670952 1.382201 5.277343 14 O 2.260197 4.393800 4.074476 4.179352 1.378524 15 C 4.559459 3.776437 6.090804 2.412682 6.601222 16 H 4.918805 4.197972 6.624784 2.805271 6.678556 17 H 4.681687 4.504618 6.610394 2.609392 7.054948 18 H 5.295164 3.921025 6.230460 3.250462 7.217385 19 C 3.061773 5.428377 5.481670 4.659909 2.417238 20 H 2.839626 5.159939 5.709352 3.988766 2.890908 21 H 4.005285 5.986124 5.968019 5.500179 2.565039 22 H 3.428611 6.155290 6.001863 5.171135 3.226514 11 12 13 14 15 11 O 0.000000 12 O 5.622997 0.000000 13 O 2.261676 5.776958 0.000000 14 O 4.547781 2.267145 5.265014 0.000000 15 C 2.677078 7.001705 1.452679 6.520054 0.000000 16 H 2.883078 6.899973 2.078004 6.651180 1.094224 17 H 2.479752 7.548696 2.102891 6.765349 1.095822 18 H 3.701771 7.626552 2.003110 7.264767 1.094686 19 C 4.692463 2.703141 5.862967 1.454124 6.927227 20 H 3.866863 3.067101 5.204152 2.067949 6.127612 21 H 5.581040 2.399194 6.610153 2.111740 7.670062 22 H 5.067979 3.677890 6.464169 2.009231 7.496960 16 17 18 19 20 16 H 0.000000 17 H 1.802178 0.000000 18 H 1.815090 1.815902 0.000000 19 C 6.881310 7.092993 7.804240 0.000000 20 H 5.990852 6.272280 7.064454 1.094925 0.000000 21 H 7.522964 7.929028 8.524206 1.095888 1.805347 22 H 7.530431 7.521842 8.401191 1.094900 1.814126 21 22 21 H 0.000000 22 H 1.814833 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 0.959416 -2.051326 -0.490495 2 6 0 2.168758 -1.522561 -0.284994 3 6 0 -0.660985 -0.184719 -0.548376 4 6 0 -0.323731 -1.417693 -0.153926 5 1 0 3.090882 -2.043930 -0.560357 6 1 0 0.021426 0.460833 -1.123686 7 1 0 -1.016682 -2.047246 0.422440 8 1 0 0.859819 -3.047128 -0.942416 9 6 0 -1.964024 0.446907 -0.260060 10 6 0 2.415546 -0.206484 0.354247 11 8 0 -2.282206 1.601399 -0.428123 12 8 0 2.767471 0.031257 1.483296 13 8 0 -2.853810 -0.478303 0.252529 14 8 0 2.189595 0.786648 -0.574710 15 6 0 -4.177662 0.011838 0.595249 16 1 0 -4.112074 0.558687 1.540754 17 1 0 -4.564195 0.657953 -0.200964 18 1 0 -4.759428 -0.910237 0.693555 19 6 0 2.367464 2.160628 -0.133102 20 1 0 1.411461 2.503324 0.276139 21 1 0 3.163726 2.232972 0.616367 22 1 0 2.627974 2.687229 -1.057024 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5773238 0.4872193 0.4122951 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 409.5487199599 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\vhp115\AMy work\AAyear 3 transition structures\extension\ex_reacOpt_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.002468 -0.001967 -0.001661 Ang= -0.41 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) = -0.224286477012 A.U. after 13 cycles NFock= 12 Conv=0.33D-08 -V/T= 0.9943 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 -0.000405661 -0.001518196 0.000063237 2 6 -0.000238383 -0.000180564 -0.000505042 3 6 0.000378624 0.000547701 -0.000602810 4 6 -0.000097617 0.000785299 -0.000614940 5 1 -0.000203368 0.000406218 0.000326115 6 1 -0.000121599 -0.000093606 0.000112522 7 1 -0.000017878 -0.000107603 0.000325431 8 1 0.000188065 0.000466515 0.000230039 9 6 -0.000513666 -0.000746157 0.000833609 10 6 0.002687909 0.000112930 0.000592774 11 8 0.000067864 0.000276423 -0.000035306 12 8 -0.001050517 0.000125154 -0.000258046 13 8 0.000124313 0.000238578 -0.000359557 14 8 -0.000658329 -0.000102082 -0.000161480 15 6 -0.000121309 -0.000030522 0.000031481 16 1 0.000005013 -0.000040825 -0.000019363 17 1 -0.000029479 0.000004740 0.000049851 18 1 -0.000007558 0.000012588 0.000012286 19 6 -0.000007017 -0.000077022 -0.000039992 20 1 -0.000016802 -0.000037551 0.000063022 21 1 0.000033441 -0.000011340 0.000000984 22 1 0.000003953 -0.000030675 -0.000044816 ------------------------------------------------------------------- Cartesian Forces: Max 0.002687909 RMS 0.000499784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000840991 RMS 0.000272384 Search for a local minimum. Step number 3 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.54D-05 DEPred=-1.13D-04 R= 4.88D-01 Trust test= 4.88D-01 RLast= 1.19D-01 DXMaxT set to 3.00D-01 ITU= 0 0 0 Eigenvalues --- 0.00475 0.00974 0.00995 0.01040 0.01152 Eigenvalues --- 0.01358 0.01891 0.01961 0.02016 0.02077 Eigenvalues --- 0.02085 0.02454 0.02933 0.03261 0.04913 Eigenvalues --- 0.10259 0.10275 0.10903 0.10908 0.15953 Eigenvalues --- 0.15994 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16032 0.20672 Eigenvalues --- 0.22000 0.22024 0.22534 0.24976 0.24999 Eigenvalues --- 0.25000 0.25000 0.25150 0.25245 0.33505 Eigenvalues --- 0.33763 0.33980 0.34129 0.34147 0.34181 Eigenvalues --- 0.34226 0.34243 0.34278 0.34320 0.34385 Eigenvalues --- 0.35083 0.36923 0.37711 0.37921 0.48750 Eigenvalues --- 0.49385 0.57735 0.59239 1.00319 1.01734 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.26083726D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.64952 0.32786 0.02261 Iteration 1 RMS(Cart)= 0.01653089 RMS(Int)= 0.00014705 Iteration 2 RMS(Cart)= 0.00019719 RMS(Int)= 0.00001222 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52427 -0.00058 0.00025 -0.00117 -0.00092 2.52335 R2 2.77811 -0.00076 0.00029 -0.00196 -0.00167 2.77644 R3 2.07507 0.00041 -0.00019 0.00108 0.00089 2.07596 R4 2.06833 0.00037 -0.00014 0.00090 0.00076 2.06910 R5 2.80393 -0.00015 0.00043 -0.00113 -0.00070 2.80323 R6 2.52797 -0.00019 0.00007 -0.00036 -0.00029 2.52768 R7 2.08162 0.00007 0.00013 -0.00014 -0.00002 2.08160 R8 2.79014 -0.00023 -0.00026 0.00006 -0.00020 2.78994 R9 2.07760 0.00012 -0.00007 0.00035 0.00028 2.07787 R10 2.28519 -0.00024 0.00004 -0.00021 -0.00018 2.28501 R11 2.61198 -0.00004 -0.00010 0.00013 0.00003 2.61201 R12 2.27955 -0.00003 -0.00001 0.00002 0.00000 2.27955 R13 2.60503 0.00028 0.00008 0.00018 0.00026 2.60529 R14 2.74517 -0.00010 0.00002 -0.00020 -0.00019 2.74498 R15 2.74790 0.00015 0.00007 0.00008 0.00015 2.74805 R16 2.06778 0.00001 0.00003 -0.00004 -0.00001 2.06778 R17 2.07080 -0.00005 0.00001 -0.00010 -0.00009 2.07071 R18 2.06866 0.00001 0.00000 0.00001 0.00001 2.06867 R19 2.06911 0.00002 0.00010 -0.00016 -0.00006 2.06905 R20 2.07093 -0.00002 0.00003 -0.00008 -0.00005 2.07087 R21 2.06906 0.00005 0.00003 0.00003 0.00006 2.06912 A1 2.19490 -0.00025 -0.00293 0.00405 0.00113 2.19602 A2 2.09949 0.00023 0.00124 -0.00125 -0.00001 2.09948 A3 1.98878 0.00002 0.00165 -0.00280 -0.00115 1.98763 A4 2.13587 0.00008 0.00096 -0.00142 -0.00046 2.13541 A5 2.17483 -0.00037 -0.00235 0.00282 0.00047 2.17529 A6 1.97226 0.00028 0.00133 -0.00144 -0.00011 1.97216 A7 2.13882 -0.00004 -0.00019 0.00014 -0.00006 2.13875 A8 2.16422 0.00003 0.00058 -0.00095 -0.00038 2.16384 A9 1.98015 0.00001 -0.00042 0.00078 0.00035 1.98050 A10 2.15291 -0.00035 -0.00083 0.00036 -0.00049 2.15242 A11 2.00793 0.00021 0.00051 -0.00005 0.00044 2.00837 A12 2.12170 0.00017 0.00042 0.00003 0.00044 2.12214 A13 2.23126 0.00015 -0.00055 0.00132 0.00079 2.23206 A14 1.93284 -0.00014 0.00036 -0.00109 -0.00069 1.93215 A15 2.11906 -0.00001 0.00006 -0.00018 -0.00009 2.11897 A16 2.24794 -0.00007 -0.00009 -0.00029 -0.00043 2.24751 A17 1.89803 0.00030 -0.00009 0.00045 0.00030 1.89833 A18 2.13716 -0.00024 -0.00029 -0.00033 -0.00067 2.13649 A19 2.03566 -0.00021 -0.00021 -0.00017 -0.00037 2.03528 A20 2.04432 0.00011 0.00019 -0.00008 0.00011 2.04443 A21 1.89426 0.00003 -0.00027 0.00060 0.00033 1.89459 A22 1.92727 -0.00002 0.00018 -0.00043 -0.00026 1.92702 A23 1.79394 -0.00001 0.00012 -0.00023 -0.00011 1.79383 A24 1.93297 -0.00004 -0.00003 -0.00013 -0.00016 1.93282 A25 1.95542 0.00001 -0.00004 0.00015 0.00012 1.95554 A26 1.95459 0.00003 0.00004 0.00006 0.00010 1.95468 A27 1.87805 0.00006 -0.00023 0.00064 0.00041 1.87846 A28 1.93793 0.00000 0.00013 -0.00028 -0.00015 1.93779 A29 1.80008 0.00002 0.00014 -0.00017 -0.00003 1.80005 A30 1.93706 -0.00007 -0.00002 -0.00027 -0.00029 1.93677 A31 1.95261 -0.00001 -0.00003 0.00008 0.00004 1.95265 A32 1.95246 0.00001 0.00002 0.00003 0.00005 1.95252 D1 -3.13880 -0.00026 -0.00434 0.00068 -0.00366 3.14072 D2 0.02704 0.00001 -0.00172 0.00318 0.00146 0.02850 D3 0.00956 0.00001 -0.00030 0.00071 0.00041 0.00996 D4 -3.10778 0.00028 0.00231 0.00321 0.00553 -3.10226 D5 0.91653 -0.00020 0.00555 -0.01900 -0.01344 0.90308 D6 -2.26306 0.00035 0.00956 -0.00891 0.00066 -2.26241 D7 -2.23146 -0.00046 0.00174 -0.01902 -0.01728 -2.24874 D8 0.87214 0.00009 0.00575 -0.00893 -0.00318 0.86895 D9 1.77529 0.00059 -0.00397 0.03542 0.03145 1.80675 D10 -1.37786 -0.00058 -0.01964 0.01839 -0.00125 -1.37911 D11 -1.34405 0.00084 -0.00157 0.03772 0.03616 -1.30789 D12 1.78599 -0.00033 -0.01724 0.02069 0.00345 1.78944 D13 -0.04362 0.00026 0.00836 -0.00898 -0.00061 -0.04423 D14 3.13838 -0.00033 0.00410 -0.01970 -0.01560 3.12278 D15 3.10155 0.00078 0.01237 -0.00051 0.01186 3.11341 D16 0.00036 0.00019 0.00810 -0.01123 -0.00313 -0.00277 D17 2.96218 -0.00022 0.01051 -0.02951 -0.01900 2.94318 D18 -0.18491 -0.00047 0.00231 -0.01918 -0.01687 -0.20178 D19 -0.17613 0.00026 0.01419 -0.02173 -0.00753 -0.18367 D20 2.95996 0.00001 0.00599 -0.01139 -0.00540 2.95456 D21 3.13123 -0.00001 -0.00138 0.00012 -0.00126 3.12997 D22 -0.01545 -0.00024 -0.00897 0.00968 0.00071 -0.01473 D23 3.13133 0.00054 0.00428 0.01268 0.01697 -3.13489 D24 -0.02093 -0.00054 -0.01018 -0.00305 -0.01323 -0.03417 D25 -1.33844 0.00004 -0.00050 0.00197 0.00147 -1.33697 D26 0.78342 0.00000 -0.00060 0.00192 0.00132 0.78475 D27 2.87116 0.00001 -0.00040 0.00165 0.00125 2.87240 D28 -1.54581 0.00006 -0.00194 0.00580 0.00386 -1.54195 D29 0.57721 0.00001 -0.00204 0.00572 0.00368 0.58088 D30 2.67108 0.00003 -0.00187 0.00551 0.00364 2.67472 Item Value Threshold Converged? Maximum Force 0.000841 0.000450 NO RMS Force 0.000272 0.000300 YES Maximum Displacement 0.065052 0.001800 NO RMS Displacement 0.016566 0.001200 NO Predicted change in Energy=-5.241873D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.870288 0.221856 0.042938 2 6 0 -2.105476 -0.228599 0.276228 3 6 0 0.544795 -1.746433 -0.437170 4 6 0 0.366991 -0.562014 0.158388 5 1 0 -2.990429 0.407848 0.173071 6 1 0 -0.245420 -2.237807 -1.026659 7 1 0 1.161016 -0.093736 0.757786 8 1 0 -0.708666 1.266649 -0.255551 9 6 0 1.793590 -2.530068 -0.359063 10 6 0 -2.430002 -1.603442 0.728976 11 8 0 1.974081 -3.675586 -0.701583 12 8 0 -2.743680 -1.981681 1.830643 13 8 0 2.814494 -1.770080 0.180096 14 8 0 -2.376855 -2.451944 -0.356346 15 6 0 4.103044 -2.423712 0.329742 16 1 0 4.058088 -3.087051 1.198810 17 1 0 4.353143 -2.987283 -0.576104 18 1 0 4.784338 -1.582009 0.490131 19 6 0 -2.675651 -3.854813 -0.116790 20 1 0 -1.739301 -4.350890 0.158801 21 1 0 -3.426514 -3.967544 0.673404 22 1 0 -3.049493 -4.198752 -1.086749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335299 0.000000 3 C 2.471260 3.136351 0.000000 4 C 1.469231 2.497628 1.337591 0.000000 5 H 2.132258 1.094920 4.184631 3.494727 0.000000 6 H 2.753986 3.032200 1.101538 2.141883 3.996738 7 H 2.176420 3.304551 2.130506 1.099563 4.222319 8 H 1.098549 2.114151 3.268457 2.161571 2.475419 9 C 3.851096 4.571988 1.476372 2.485192 5.639270 10 C 2.497012 1.483405 3.198400 3.038637 2.160648 11 O 4.882090 5.429606 2.415451 3.607855 6.487358 12 O 3.400156 2.428334 4.001548 3.806332 2.918609 13 O 4.190971 5.156696 2.352256 2.729499 6.200045 14 O 3.094895 2.327457 3.006712 3.371272 2.972401 15 C 5.640507 6.585370 3.702431 4.177723 7.639348 16 H 6.047627 6.856488 4.100843 4.591567 7.933981 17 H 6.161657 7.074642 4.007808 4.723433 8.125037 18 H 5.952202 7.024743 4.342884 4.545701 8.031629 19 C 4.461398 3.691746 3.862536 4.491760 4.284085 20 H 4.656030 4.140188 3.515036 4.334980 4.920480 21 H 4.948014 3.985297 4.683802 5.123821 4.425444 22 H 5.056372 4.302440 4.399401 5.142819 4.776129 6 7 8 9 10 6 H 0.000000 7 H 3.123995 0.000000 8 H 3.618067 2.524522 0.000000 9 C 2.165332 2.753764 4.548303 0.000000 10 C 2.873512 3.895569 3.488512 4.458834 0.000000 11 O 2.664408 3.952276 5.641078 1.209176 5.073089 12 O 3.804087 4.467887 4.364073 5.067777 1.206287 13 O 3.322364 2.424426 4.671634 1.382216 5.275773 14 O 2.244591 4.395335 4.076879 4.171178 1.378660 15 C 4.558894 3.777239 6.092116 2.412330 6.596433 16 H 4.918751 4.188969 6.617538 2.804487 6.672118 17 H 4.680972 4.510161 6.619712 2.609111 7.044807 18 H 5.294260 3.926201 6.232494 3.250310 7.218325 19 C 3.057547 5.443400 5.487955 4.667736 2.417505 20 H 2.846422 5.185942 5.726311 4.008105 2.889747 21 H 4.000195 6.004910 5.970463 5.511970 2.566145 22 H 3.422242 6.162942 6.003413 5.173924 3.227423 11 12 13 14 15 11 O 0.000000 12 O 5.615937 0.000000 13 O 2.261550 5.801929 0.000000 14 O 4.532894 2.266855 5.263346 0.000000 15 C 2.676434 7.023227 1.452580 6.516180 0.000000 16 H 2.881138 6.919906 2.078153 6.650591 1.094221 17 H 2.479807 7.560989 2.102584 6.754832 1.095773 18 H 3.701458 7.656877 2.002942 7.263332 1.094692 19 C 4.689788 2.702914 5.880131 1.454203 6.942488 20 H 3.871111 3.068711 5.234319 2.068296 6.154367 21 H 5.580524 2.397731 6.634937 2.111685 7.693878 22 H 5.065407 3.676969 6.472224 2.009296 7.504398 16 17 18 19 20 16 H 0.000000 17 H 1.802036 0.000000 18 H 1.815163 1.815924 0.000000 19 C 6.903876 7.097008 7.822111 0.000000 20 H 6.024005 6.286286 7.094671 1.094894 0.000000 21 H 7.554508 7.940103 8.552336 1.095860 1.805120 22 H 7.548335 7.518473 8.408496 1.094931 1.814150 21 22 21 H 0.000000 22 H 1.814866 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 0.952368 -2.056247 -0.483561 2 6 0 2.160525 -1.526235 -0.277489 3 6 0 -0.662777 -0.186856 -0.545296 4 6 0 -0.331957 -1.422772 -0.155141 5 1 0 3.083752 -2.050899 -0.544379 6 1 0 0.026667 0.460771 -1.109770 7 1 0 -1.026266 -2.049495 0.422954 8 1 0 0.854405 -3.056587 -0.926879 9 6 0 -1.961853 0.450748 -0.252827 10 6 0 2.405791 -0.207749 0.356491 11 8 0 -2.269363 1.610931 -0.399527 12 8 0 2.783424 0.033376 1.476482 13 8 0 -2.861802 -0.476460 0.237986 14 8 0 2.183482 0.781695 -0.577470 15 6 0 -4.182830 0.018780 0.583836 16 1 0 -4.117006 0.548399 1.539080 17 1 0 -4.560197 0.682118 -0.202481 18 1 0 -4.772717 -0.899959 0.663226 19 6 0 2.381736 2.156574 -0.147225 20 1 0 1.434924 2.512705 0.271715 21 1 0 3.187965 2.224926 0.591851 22 1 0 2.636518 2.674229 -1.077812 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5793041 0.4871534 0.4115920 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 409.5303439872 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\vhp115\AMy work\AAyear 3 transition structures\extension\ex_reacOpt_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000445 -0.000257 0.001179 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) = -0.224337080276 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 0.9943 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 0.000045970 -0.000289676 -0.000239848 2 6 0.000281398 -0.000275377 0.000038642 3 6 0.000357265 0.000049216 -0.000212061 4 6 -0.000100582 0.000128758 0.000314773 5 1 -0.000183346 0.000153985 0.000270965 6 1 0.000014425 0.000050961 -0.000364515 7 1 0.000136973 0.000092872 -0.000178832 8 1 0.000057880 0.000328596 0.000083655 9 6 -0.000429025 -0.000570588 0.000804178 10 6 -0.000689607 0.000414758 -0.000126546 11 8 0.000045247 0.000181063 -0.000146159 12 8 0.000159312 -0.000066325 0.000067340 13 8 0.000140134 0.000241774 -0.000366644 14 8 0.000051296 -0.000308929 -0.000035868 15 6 -0.000055148 -0.000008688 0.000053640 16 1 -0.000000965 -0.000032317 -0.000014652 17 1 0.000005506 -0.000009213 0.000026310 18 1 0.000010721 0.000001944 0.000012355 19 6 0.000147977 -0.000061886 -0.000000841 20 1 -0.000004561 -0.000056623 0.000040113 21 1 -0.000005829 0.000021834 0.000007415 22 1 0.000014960 0.000013862 -0.000033420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000804178 RMS 0.000223888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000418426 RMS 0.000146882 Search for a local minimum. Step number 4 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.06D-05 DEPred=-5.24D-05 R= 9.65D-01 TightC=F SS= 1.41D+00 RLast= 6.71D-02 DXNew= 5.0454D-01 2.0116D-01 Trust test= 9.65D-01 RLast= 6.71D-02 DXMaxT set to 3.00D-01 ITU= 1 0 0 0 Eigenvalues --- 0.00294 0.00974 0.00995 0.01041 0.01164 Eigenvalues --- 0.01727 0.01926 0.01963 0.02057 0.02082 Eigenvalues --- 0.02167 0.02845 0.02925 0.03660 0.05422 Eigenvalues --- 0.10260 0.10275 0.10901 0.10908 0.15921 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16014 0.16101 0.20680 Eigenvalues --- 0.22002 0.22154 0.22524 0.24957 0.24990 Eigenvalues --- 0.25000 0.25003 0.25055 0.25317 0.33523 Eigenvalues --- 0.33759 0.33917 0.34131 0.34147 0.34204 Eigenvalues --- 0.34239 0.34244 0.34278 0.34306 0.34321 Eigenvalues --- 0.35088 0.36846 0.37706 0.37916 0.48756 Eigenvalues --- 0.49383 0.57766 0.59986 1.00273 1.01736 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-7.50652527D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.91280 0.04790 0.05442 -0.01512 Iteration 1 RMS(Cart)= 0.02768629 RMS(Int)= 0.00036594 Iteration 2 RMS(Cart)= 0.00051126 RMS(Int)= 0.00001146 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00001146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52335 0.00031 0.00012 -0.00031 -0.00019 2.52316 R2 2.77644 0.00003 0.00020 -0.00121 -0.00101 2.77543 R3 2.07596 0.00030 -0.00010 0.00154 0.00144 2.07740 R4 2.06910 0.00021 -0.00008 0.00119 0.00111 2.07021 R5 2.80323 0.00009 0.00011 -0.00059 -0.00048 2.80275 R6 2.52768 0.00019 0.00004 0.00004 0.00008 2.52776 R7 2.08160 0.00016 0.00002 0.00032 0.00033 2.08194 R8 2.78994 -0.00012 0.00000 -0.00016 -0.00016 2.78978 R9 2.07787 0.00004 -0.00003 0.00036 0.00033 2.07820 R10 2.28501 -0.00012 0.00002 -0.00026 -0.00024 2.28477 R11 2.61201 0.00007 -0.00001 0.00024 0.00023 2.61224 R12 2.27955 0.00004 0.00000 0.00004 0.00003 2.27958 R13 2.60529 0.00027 -0.00002 0.00059 0.00057 2.60586 R14 2.74498 -0.00001 0.00002 -0.00015 -0.00013 2.74485 R15 2.74805 0.00005 -0.00001 0.00018 0.00018 2.74822 R16 2.06778 0.00001 0.00000 -0.00001 -0.00001 2.06777 R17 2.07071 -0.00002 0.00001 -0.00012 -0.00011 2.07060 R18 2.06867 0.00001 0.00000 0.00004 0.00003 2.06870 R19 2.06905 0.00003 0.00001 -0.00005 -0.00003 2.06902 R20 2.07087 0.00001 0.00001 -0.00006 -0.00005 2.07082 R21 2.06912 0.00002 0.00000 0.00006 0.00006 2.06918 A1 2.19602 -0.00014 -0.00024 0.00358 0.00333 2.19936 A2 2.09948 0.00007 0.00005 -0.00126 -0.00121 2.09827 A3 1.98763 0.00007 0.00019 -0.00239 -0.00220 1.98543 A4 2.13541 0.00002 0.00008 -0.00141 -0.00134 2.13407 A5 2.17529 0.00010 -0.00016 0.00327 0.00309 2.17839 A6 1.97216 -0.00012 0.00009 -0.00205 -0.00197 1.97018 A7 2.13875 0.00002 0.00000 0.00028 0.00027 2.13903 A8 2.16384 0.00003 0.00007 -0.00074 -0.00067 2.16316 A9 1.98050 -0.00005 -0.00006 0.00034 0.00027 1.98077 A10 2.15242 -0.00001 0.00002 0.00067 0.00069 2.15311 A11 2.00837 0.00005 -0.00002 -0.00003 -0.00005 2.00832 A12 2.12214 -0.00004 -0.00003 -0.00048 -0.00051 2.12162 A13 2.23206 0.00005 -0.00012 0.00116 0.00098 2.23304 A14 1.93215 -0.00006 0.00009 -0.00107 -0.00104 1.93111 A15 2.11897 0.00002 0.00001 -0.00015 -0.00020 2.11878 A16 2.24751 -0.00014 0.00001 -0.00061 -0.00060 2.24691 A17 1.89833 0.00035 -0.00003 0.00177 0.00174 1.90007 A18 2.13649 -0.00020 0.00001 -0.00083 -0.00082 2.13567 A19 2.03528 -0.00008 0.00002 -0.00033 -0.00030 2.03498 A20 2.04443 0.00007 0.00000 0.00016 0.00016 2.04459 A21 1.89459 0.00000 -0.00005 0.00044 0.00038 1.89497 A22 1.92702 0.00002 0.00004 -0.00023 -0.00019 1.92683 A23 1.79383 0.00002 0.00002 -0.00005 -0.00003 1.79380 A24 1.93282 -0.00004 0.00001 -0.00035 -0.00034 1.93248 A25 1.95554 0.00000 -0.00001 0.00015 0.00013 1.95567 A26 1.95468 0.00000 -0.00001 0.00007 0.00007 1.95475 A27 1.87846 0.00010 -0.00006 0.00102 0.00097 1.87943 A28 1.93779 -0.00005 0.00002 -0.00049 -0.00046 1.93732 A29 1.80005 -0.00005 0.00002 -0.00035 -0.00033 1.79972 A30 1.93677 -0.00003 0.00002 -0.00033 -0.00031 1.93646 A31 1.95265 0.00000 -0.00001 0.00008 0.00008 1.95273 A32 1.95252 0.00002 0.00000 0.00010 0.00009 1.95261 D1 3.14072 -0.00017 -0.00005 -0.00616 -0.00622 3.13450 D2 0.02850 -0.00001 -0.00023 0.00269 0.00246 0.03096 D3 0.00996 0.00001 -0.00006 0.00104 0.00098 0.01094 D4 -3.10226 0.00018 -0.00023 0.00989 0.00966 -3.09260 D5 0.90308 0.00007 0.00192 -0.00894 -0.00702 0.89606 D6 -2.26241 0.00014 0.00072 -0.00109 -0.00037 -2.26278 D7 -2.24874 -0.00010 0.00192 -0.01573 -0.01381 -2.26255 D8 0.86895 -0.00003 0.00072 -0.00789 -0.00716 0.86179 D9 1.80675 -0.00019 -0.00268 0.02299 0.02031 1.82706 D10 -1.37911 0.00027 -0.00217 0.03169 0.02952 -1.34959 D11 -1.30789 -0.00004 -0.00284 0.03112 0.02827 -1.27962 D12 1.78944 0.00042 -0.00234 0.03982 0.03748 1.82692 D13 -0.04423 0.00028 0.00062 -0.00072 -0.00011 -0.04433 D14 3.12278 0.00021 0.00189 -0.00907 -0.00719 3.11559 D15 3.11341 0.00039 -0.00035 0.00846 0.00812 3.12153 D16 -0.00277 0.00032 0.00092 0.00011 0.00104 -0.00173 D17 2.94318 0.00001 0.00302 -0.01910 -0.01608 2.92710 D18 -0.20178 -0.00031 0.00127 -0.03839 -0.03712 -0.23890 D19 -0.18367 0.00011 0.00213 -0.01066 -0.00852 -0.19219 D20 2.95456 -0.00021 0.00039 -0.02995 -0.02956 2.92500 D21 3.12997 0.00004 0.00053 0.00914 0.00967 3.13964 D22 -0.01473 -0.00026 -0.00109 -0.00869 -0.00977 -0.02450 D23 -3.13489 -0.00032 -0.00054 -0.00391 -0.00445 -3.13933 D24 -0.03417 0.00010 -0.00007 0.00413 0.00406 -0.03011 D25 -1.33697 0.00003 -0.00016 0.00333 0.00317 -1.33380 D26 0.78475 0.00000 -0.00016 0.00304 0.00288 0.78763 D27 2.87240 0.00002 -0.00013 0.00299 0.00286 2.87526 D28 -1.54195 0.00004 -0.00049 0.00743 0.00694 -1.53501 D29 0.58088 0.00004 -0.00048 0.00739 0.00690 0.58779 D30 2.67472 0.00002 -0.00047 0.00706 0.00660 2.68132 Item Value Threshold Converged? Maximum Force 0.000418 0.000450 YES RMS Force 0.000147 0.000300 YES Maximum Displacement 0.109536 0.001800 NO RMS Displacement 0.027710 0.001200 NO Predicted change in Energy=-2.467588D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.870795 0.221794 0.051353 2 6 0 -2.109495 -0.223515 0.275146 3 6 0 0.540207 -1.749889 -0.426924 4 6 0 0.363938 -0.564898 0.168043 5 1 0 -2.989710 0.421049 0.175670 6 1 0 -0.250169 -2.240256 -1.017364 7 1 0 1.156240 -0.101414 0.773736 8 1 0 -0.702734 1.270054 -0.233934 9 6 0 1.784242 -2.539787 -0.338244 10 6 0 -2.447853 -1.596960 0.721131 11 8 0 1.959122 -3.690535 -0.665355 12 8 0 -2.790829 -1.972426 1.815006 13 8 0 2.815511 -1.769839 0.166250 14 8 0 -2.356647 -2.451197 -0.357525 15 6 0 4.104540 -2.423536 0.310715 16 1 0 4.071220 -3.068480 1.194030 17 1 0 4.339674 -3.006798 -0.586563 18 1 0 4.790101 -1.580396 0.443050 19 6 0 -2.656808 -3.854229 -0.120069 20 1 0 -1.729585 -4.344048 0.194713 21 1 0 -3.436837 -3.965526 0.641520 22 1 0 -2.991529 -4.206261 -1.101384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335200 0.000000 3 C 2.471276 3.137457 0.000000 4 C 1.468696 2.499177 1.337632 0.000000 5 H 2.131890 1.095507 4.187648 3.495584 0.000000 6 H 2.754817 3.032312 1.101714 2.142228 4.001369 7 H 2.176045 3.305832 2.130387 1.099737 4.221321 8 H 1.099311 2.113974 3.271422 2.160191 2.473630 9 C 3.850628 4.571931 1.476289 2.484709 5.641035 10 C 2.498715 1.483152 3.204671 3.045854 2.159513 11 O 4.881435 5.427560 2.415838 3.606767 6.488711 12 O 3.407580 2.427771 4.021390 3.827033 2.907868 13 O 4.191498 5.163203 2.351439 2.731684 6.204891 14 O 3.085420 2.328933 2.981344 3.352005 2.989124 15 C 5.640833 6.592086 3.701674 4.179353 7.644494 16 H 6.046084 6.865815 4.102954 4.589609 7.941700 17 H 6.162770 7.076792 4.005154 4.726392 8.127176 18 H 5.953743 7.033757 4.341335 4.549481 8.037582 19 C 4.453447 3.692943 3.839702 4.475223 4.298405 20 H 4.648116 4.138791 3.502577 4.320362 4.928937 21 H 4.946364 3.987320 4.676270 5.121948 4.433845 22 H 5.043212 4.305240 4.354517 5.111764 4.800299 6 7 8 9 10 6 H 0.000000 7 H 3.124207 0.000000 8 H 3.625032 2.520339 0.000000 9 C 2.165584 2.752553 4.550914 0.000000 10 C 2.875066 3.902424 3.489608 4.463387 0.000000 11 O 2.666118 3.949353 5.646153 1.209051 5.072161 12 O 3.814316 4.490466 4.367147 5.088189 1.206304 13 O 3.319734 2.430198 4.666813 1.382335 5.295355 14 O 2.217461 4.375112 4.074115 4.141882 1.378963 15 C 4.556411 3.781417 6.086800 2.412146 6.617063 16 H 4.924493 4.180579 6.607012 2.803150 6.699800 17 H 4.673311 4.519505 6.621306 2.609596 7.054660 18 H 5.288908 3.937218 6.225320 3.250545 7.243313 19 C 3.033473 5.424190 5.485403 4.636624 2.417962 20 H 2.843192 5.163641 5.723312 3.985772 2.887822 21 H 3.985387 6.003766 5.971017 5.500213 2.567982 22 H 3.374506 6.129423 5.998423 5.115419 3.228869 11 12 13 14 15 11 O 0.000000 12 O 5.627266 0.000000 13 O 2.261425 5.847264 0.000000 14 O 4.500731 2.266634 5.243073 0.000000 15 C 2.675971 7.071953 1.452510 6.495711 0.000000 16 H 2.881878 6.976724 2.078366 6.641223 1.094216 17 H 2.478050 7.594836 2.102348 6.723233 1.095715 18 H 3.700769 7.714043 2.002876 7.243979 1.094711 19 C 4.650908 2.702528 5.862844 1.454297 6.924471 20 H 3.843612 3.062055 5.223530 2.069071 6.143195 21 H 5.558769 2.401426 6.643703 2.111420 7.704515 22 H 4.996502 3.679080 6.423766 2.009142 7.451599 16 17 18 19 20 16 H 0.000000 17 H 1.801772 0.000000 18 H 1.815257 1.815933 0.000000 19 C 6.900045 7.063039 7.806656 0.000000 20 H 6.022877 6.263747 7.085602 1.094876 0.000000 21 H 7.581615 7.931045 8.568008 1.095833 1.804889 22 H 7.513048 7.446495 8.356687 1.094963 1.814209 21 22 21 H 0.000000 22 H 1.814929 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 0.955154 -2.056491 -0.471966 2 6 0 2.164894 -1.525938 -0.277539 3 6 0 -0.661380 -0.188348 -0.535744 4 6 0 -0.328561 -1.423086 -0.143424 5 1 0 3.085940 -2.057566 -0.540566 6 1 0 0.026360 0.459144 -1.102790 7 1 0 -1.019207 -2.046513 0.442895 8 1 0 0.855119 -3.064054 -0.900094 9 6 0 -1.957126 0.451326 -0.233609 10 6 0 2.419680 -0.204368 0.345580 11 8 0 -2.261443 1.613789 -0.367306 12 8 0 2.825287 0.041650 1.454692 13 8 0 -2.866941 -0.483181 0.224411 14 8 0 2.156860 0.783227 -0.580228 15 6 0 -4.190302 0.009834 0.564173 16 1 0 -4.134579 0.520417 1.530356 17 1 0 -4.555705 0.690006 -0.213283 18 1 0 -4.784205 -0.908187 0.618088 19 6 0 2.352380 2.160213 -0.155186 20 1 0 1.417711 2.503674 0.299985 21 1 0 3.184931 2.238145 0.553076 22 1 0 2.565104 2.682202 -1.093919 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5878446 0.4875564 0.4108978 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 409.6430932326 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\vhp115\AMy work\AAyear 3 transition structures\extension\ex_reacOpt_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000034 -0.001090 -0.001151 Ang= 0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224353191116 A.U. after 13 cycles NFock= 12 Conv=0.23D-08 -V/T= 0.9943 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 0.000249858 0.000482915 -0.000197838 2 6 -0.000331623 -0.000090090 0.000412461 3 6 0.000118836 -0.000242093 0.000770365 4 6 -0.000173960 -0.000491301 0.000684528 5 1 -0.000024627 0.000051113 0.000095548 6 1 0.000120854 0.000163833 -0.000590888 7 1 0.000145032 0.000174554 -0.000416488 8 1 -0.000114725 0.000062195 -0.000124567 9 6 0.000224481 0.000319549 -0.001211285 10 6 0.000361553 -0.000022840 -0.000324995 11 8 -0.000191631 -0.000246721 0.000543712 12 8 -0.000190560 0.000049934 0.000031088 13 8 -0.000001542 0.000048494 0.000135677 14 8 -0.000286284 -0.000230217 0.000031072 15 6 -0.000037665 -0.000016956 0.000171571 16 1 0.000018248 -0.000009736 -0.000008163 17 1 0.000015501 -0.000013096 -0.000030300 18 1 0.000005867 -0.000007572 0.000005809 19 6 0.000051984 0.000004609 0.000019790 20 1 0.000020137 -0.000015951 0.000023493 21 1 -0.000004532 0.000018432 -0.000000325 22 1 0.000024797 0.000010945 -0.000020262 ------------------------------------------------------------------- Cartesian Forces: Max 0.001211285 RMS 0.000280017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000544973 RMS 0.000172259 Search for a local minimum. Step number 5 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.61D-05 DEPred=-2.47D-05 R= 6.53D-01 TightC=F SS= 1.41D+00 RLast= 8.40D-02 DXNew= 5.0454D-01 2.5205D-01 Trust test= 6.53D-01 RLast= 8.40D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 0 0 Eigenvalues --- 0.00144 0.00975 0.00996 0.01042 0.01237 Eigenvalues --- 0.01922 0.01962 0.02019 0.02080 0.02097 Eigenvalues --- 0.02629 0.02915 0.03675 0.04746 0.05453 Eigenvalues --- 0.10260 0.10276 0.10900 0.10908 0.15922 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16011 0.16050 0.16125 0.20521 Eigenvalues --- 0.22003 0.22173 0.22727 0.24889 0.24995 Eigenvalues --- 0.25000 0.25003 0.25050 0.25734 0.33500 Eigenvalues --- 0.33771 0.33838 0.34130 0.34150 0.34211 Eigenvalues --- 0.34243 0.34252 0.34277 0.34282 0.34320 Eigenvalues --- 0.35073 0.37695 0.37725 0.38088 0.48769 Eigenvalues --- 0.49341 0.57764 0.61322 1.00305 1.01740 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-8.21297804D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.77133 0.48270 -0.15177 -0.10285 0.00059 Iteration 1 RMS(Cart)= 0.01653103 RMS(Int)= 0.00017683 Iteration 2 RMS(Cart)= 0.00019643 RMS(Int)= 0.00000482 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000482 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52316 0.00047 -0.00027 0.00045 0.00018 2.52335 R2 2.77543 0.00038 -0.00029 -0.00001 -0.00029 2.77514 R3 2.07740 0.00007 -0.00005 0.00124 0.00119 2.07859 R4 2.07021 0.00004 -0.00002 0.00093 0.00091 2.07112 R5 2.80275 0.00010 -0.00019 -0.00012 -0.00032 2.80244 R6 2.52776 0.00013 -0.00011 0.00024 0.00013 2.52789 R7 2.08194 0.00016 -0.00012 0.00055 0.00044 2.08237 R8 2.78978 -0.00004 0.00006 -0.00014 -0.00009 2.78969 R9 2.07820 -0.00005 0.00002 0.00017 0.00018 2.07839 R10 2.28477 0.00006 0.00000 -0.00015 -0.00015 2.28463 R11 2.61224 0.00010 -0.00002 0.00031 0.00029 2.61253 R12 2.27958 0.00007 0.00000 0.00006 0.00005 2.27964 R13 2.60586 0.00008 -0.00009 0.00055 0.00046 2.60632 R14 2.74485 0.00004 -0.00002 -0.00003 -0.00006 2.74479 R15 2.74822 -0.00003 -0.00002 0.00010 0.00008 2.74830 R16 2.06777 0.00000 -0.00001 -0.00001 -0.00002 2.06775 R17 2.07060 0.00004 0.00000 -0.00003 -0.00003 2.07057 R18 2.06870 0.00000 0.00000 0.00003 0.00002 2.06873 R19 2.06902 0.00003 -0.00004 0.00003 -0.00001 2.06901 R20 2.07082 0.00000 -0.00001 -0.00004 -0.00005 2.07077 R21 2.06918 0.00001 -0.00001 0.00006 0.00005 2.06923 A1 2.19936 -0.00010 0.00030 0.00295 0.00325 2.20260 A2 2.09827 -0.00008 -0.00005 -0.00159 -0.00164 2.09663 A3 1.98543 0.00017 -0.00023 -0.00146 -0.00169 1.98374 A4 2.13407 -0.00010 -0.00006 -0.00155 -0.00162 2.13245 A5 2.17839 0.00020 0.00004 0.00339 0.00343 2.18182 A6 1.97018 -0.00010 0.00006 -0.00206 -0.00200 1.96818 A7 2.13903 0.00003 -0.00003 0.00042 0.00039 2.13942 A8 2.16316 0.00005 -0.00010 -0.00042 -0.00053 2.16263 A9 1.98077 -0.00008 0.00014 -0.00002 0.00011 1.98088 A10 2.15311 0.00025 -0.00007 0.00144 0.00136 2.15447 A11 2.00832 -0.00010 -0.00001 -0.00044 -0.00045 2.00786 A12 2.12162 -0.00015 0.00012 -0.00104 -0.00093 2.12070 A13 2.23304 -0.00004 0.00013 0.00079 0.00092 2.23396 A14 1.93111 -0.00002 -0.00004 -0.00073 -0.00078 1.93033 A15 2.11878 0.00007 0.00001 0.00008 0.00008 2.11886 A16 2.24691 -0.00029 0.00006 -0.00123 -0.00119 2.24573 A17 1.90007 0.00047 -0.00029 0.00241 0.00209 1.90216 A18 2.13567 -0.00019 0.00011 -0.00121 -0.00112 2.13455 A19 2.03498 0.00003 0.00003 -0.00013 -0.00010 2.03488 A20 2.04459 -0.00002 -0.00006 0.00008 0.00002 2.04462 A21 1.89497 0.00003 0.00007 0.00039 0.00046 1.89544 A22 1.92683 0.00000 -0.00007 -0.00012 -0.00020 1.92663 A23 1.79380 0.00001 -0.00006 0.00003 -0.00003 1.79377 A24 1.93248 -0.00001 0.00004 -0.00031 -0.00027 1.93221 A25 1.95567 -0.00001 0.00001 0.00006 0.00007 1.95575 A26 1.95475 -0.00001 0.00000 0.00000 -0.00001 1.95474 A27 1.87943 0.00002 -0.00005 0.00082 0.00077 1.88020 A28 1.93732 -0.00003 0.00003 -0.00046 -0.00043 1.93690 A29 1.79972 -0.00003 0.00003 -0.00035 -0.00033 1.79939 A30 1.93646 0.00000 0.00000 -0.00023 -0.00023 1.93623 A31 1.95273 0.00000 0.00000 0.00007 0.00007 1.95280 A32 1.95261 0.00003 -0.00001 0.00017 0.00015 1.95276 D1 3.13450 -0.00008 0.00171 -0.00692 -0.00521 3.12929 D2 0.03096 -0.00007 0.00028 0.00074 0.00102 0.03198 D3 0.01094 -0.00004 -0.00004 0.00029 0.00025 0.01120 D4 -3.09260 -0.00002 -0.00147 0.00796 0.00648 -3.08612 D5 0.89606 0.00024 -0.00348 0.00464 0.00116 0.89722 D6 -2.26278 0.00001 -0.00242 0.00208 -0.00034 -2.26312 D7 -2.26255 0.00019 -0.00183 -0.00218 -0.00401 -2.26656 D8 0.86179 -0.00003 -0.00077 -0.00473 -0.00550 0.85629 D9 1.82706 0.00009 0.00430 0.02083 0.02513 1.85219 D10 -1.34959 -0.00005 -0.00131 0.01992 0.01862 -1.33097 D11 -1.27962 0.00010 0.00298 0.02787 0.03085 -1.24876 D12 1.82692 -0.00004 -0.00262 0.02696 0.02434 1.85126 D13 -0.04433 0.00025 -0.00242 0.00366 0.00124 -0.04309 D14 3.11559 0.00048 -0.00354 0.00637 0.00282 3.11842 D15 3.12153 0.00009 -0.00217 0.00473 0.00256 3.12409 D16 -0.00173 0.00033 -0.00329 0.00744 0.00414 0.00242 D17 2.92710 -0.00040 -0.00429 -0.02748 -0.03177 2.89532 D18 -0.23890 0.00033 0.00371 -0.02106 -0.01734 -0.25624 D19 -0.19219 -0.00054 -0.00406 -0.02651 -0.03057 -0.22276 D20 2.92500 0.00019 0.00395 -0.02008 -0.01613 2.90886 D21 3.13964 -0.00049 -0.00236 -0.00656 -0.00892 3.13072 D22 -0.02450 0.00019 0.00504 -0.00061 0.00442 -0.02008 D23 -3.13933 0.00000 0.00389 -0.00133 0.00256 -3.13677 D24 -0.03011 -0.00014 -0.00128 -0.00218 -0.00346 -0.03357 D25 -1.33380 0.00001 -0.00021 0.00332 0.00310 -1.33070 D26 0.78763 0.00002 -0.00016 0.00310 0.00295 0.79057 D27 2.87526 0.00001 -0.00023 0.00306 0.00283 2.87809 D28 -1.53501 0.00003 -0.00007 0.00723 0.00716 -1.52785 D29 0.58779 0.00003 -0.00008 0.00719 0.00711 0.59490 D30 2.68132 0.00003 -0.00006 0.00696 0.00690 2.68822 Item Value Threshold Converged? Maximum Force 0.000545 0.000450 NO RMS Force 0.000172 0.000300 YES Maximum Displacement 0.068788 0.001800 NO RMS Displacement 0.016530 0.001200 NO Predicted change in Energy=-2.097794D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.869446 0.218676 0.057272 2 6 0 -2.109743 -0.223694 0.278612 3 6 0 0.543332 -1.750369 -0.430770 4 6 0 0.365175 -0.568488 0.169946 5 1 0 -2.986806 0.426922 0.185627 6 1 0 -0.245488 -2.238600 -1.025477 7 1 0 1.157618 -0.107168 0.777279 8 1 0 -0.699173 1.269771 -0.218549 9 6 0 1.787374 -2.540154 -0.341929 10 6 0 -2.457460 -1.596196 0.719721 11 8 0 1.957301 -3.697844 -0.646055 12 8 0 -2.827230 -1.967776 1.806199 13 8 0 2.821494 -1.765172 0.149269 14 8 0 -2.347100 -2.454202 -0.354457 15 6 0 4.108520 -2.420522 0.303477 16 1 0 4.073254 -3.053457 1.195348 17 1 0 4.342297 -3.016637 -0.585652 18 1 0 4.796434 -1.577589 0.424539 19 6 0 -2.656487 -3.855593 -0.118910 20 1 0 -1.739586 -4.346482 0.223237 21 1 0 -3.457131 -3.961441 0.621735 22 1 0 -2.965343 -4.211077 -1.107464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335297 0.000000 3 C 2.472097 3.142096 0.000000 4 C 1.468540 2.501181 1.337701 0.000000 5 H 2.131445 1.095987 4.193140 3.496693 0.000000 6 H 2.756786 3.039069 1.101945 2.142713 4.010811 7 H 2.175677 3.307248 2.129986 1.099834 4.220374 8 H 1.099942 2.113602 3.272629 2.159389 2.471239 9 C 3.850870 4.575869 1.476243 2.484379 5.645764 10 C 2.500877 1.482985 3.217476 3.053801 2.158348 11 O 4.881013 5.428220 2.416260 3.604663 6.492271 12 O 3.416466 2.426960 4.051172 3.850556 2.895910 13 O 4.191319 5.168170 2.350890 2.732396 6.208297 14 O 3.081763 2.330726 2.975871 3.344750 3.000299 15 C 5.639692 6.594957 3.701187 4.178576 7.646272 16 H 6.035922 6.861298 4.099103 4.579997 7.935807 17 H 6.167890 7.083523 4.007438 4.730948 8.134416 18 H 5.955136 7.039147 4.341691 4.551830 8.040769 19 C 4.452441 3.694272 3.842925 4.474253 4.306018 20 H 4.650307 4.139742 3.518416 4.325055 4.933797 21 H 4.948547 3.987975 4.690450 5.130913 4.434989 22 H 5.037073 4.307259 4.338641 5.098292 4.814933 6 7 8 9 10 6 H 0.000000 7 H 3.124362 0.000000 8 H 3.628447 2.517004 0.000000 9 C 2.165803 2.751116 4.551227 0.000000 10 C 2.889847 3.910154 3.490801 4.476246 0.000000 11 O 2.669388 3.944404 5.649497 1.208972 5.076650 12 O 3.841501 4.516586 4.371493 5.122172 1.206332 13 O 3.318213 2.431431 4.662753 1.382490 5.312375 14 O 2.216647 4.367201 4.074570 4.135387 1.379207 15 C 4.555941 3.779407 6.083147 2.412173 6.630601 16 H 4.924184 4.166093 6.592835 2.802133 6.708208 17 H 4.674031 4.523801 6.627554 2.610377 7.068122 18 H 5.287765 3.940500 6.222758 3.250915 7.259921 19 C 3.041291 5.422291 5.487292 4.639830 2.418221 20 H 2.869631 5.164546 5.728869 4.002709 2.885466 21 H 3.999517 6.014609 5.973106 5.518473 2.569695 22 H 3.360803 6.114992 5.997115 5.095719 3.230194 11 12 13 14 15 11 O 0.000000 12 O 5.647869 0.000000 13 O 2.261546 5.890209 0.000000 14 O 4.489938 2.266180 5.238594 0.000000 15 C 2.675987 7.111103 1.452480 6.489148 0.000000 16 H 2.878065 7.012027 2.078669 6.631889 1.094205 17 H 2.481109 7.630412 2.102169 6.716980 1.095698 18 H 3.701666 7.757673 2.002835 7.239155 1.094723 19 C 4.646483 2.701676 5.869417 1.454338 6.928431 20 H 3.852710 3.057283 5.241382 2.069668 6.157606 21 H 5.567122 2.403004 6.668430 2.111134 7.727535 22 H 4.970788 3.679797 6.406974 2.008943 7.432118 16 17 18 19 20 16 H 0.000000 17 H 1.801583 0.000000 18 H 1.815303 1.815925 0.000000 19 C 6.903630 7.064324 7.812213 0.000000 20 H 6.033741 6.277906 7.101187 1.094871 0.000000 21 H 7.606587 7.948681 8.593193 1.095805 1.804721 22 H 7.495657 7.422977 8.338314 1.094989 1.814271 21 22 21 H 0.000000 22 H 1.815022 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 0.951272 -2.055807 -0.464169 2 6 0 2.163071 -1.527809 -0.275017 3 6 0 -0.667187 -0.188597 -0.537545 4 6 0 -0.332072 -1.420591 -0.138381 5 1 0 3.081573 -2.067215 -0.533056 6 1 0 0.018205 0.456422 -1.110670 7 1 0 -1.022261 -2.041288 0.451544 8 1 0 0.849231 -3.068168 -0.882003 9 6 0 -1.962283 0.451676 -0.234116 10 6 0 2.428079 -0.204943 0.340647 11 8 0 -2.260020 1.618124 -0.345312 12 8 0 2.861580 0.042057 1.438966 13 8 0 -2.875342 -0.485386 0.212555 14 8 0 2.145333 0.782891 -0.579382 15 6 0 -4.195331 0.008842 0.563362 16 1 0 -4.134312 0.507588 1.535378 17 1 0 -4.560660 0.699915 -0.204431 18 1 0 -4.792828 -0.907348 0.608212 19 6 0 2.351010 2.159854 -0.158942 20 1 0 1.429742 2.502260 0.323517 21 1 0 3.203604 2.237987 0.524995 22 1 0 2.535945 2.682613 -1.103146 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5928239 0.4860782 0.4093687 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 409.4929650968 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\vhp115\AMy work\AAyear 3 transition structures\extension\ex_reacOpt_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000125 -0.000980 0.000114 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224373561076 A.U. after 12 cycles NFock= 11 Conv=0.67D-08 -V/T= 0.9943 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 0.000205795 0.000746095 0.000035008 2 6 -0.000100674 -0.000035611 0.000667570 3 6 -0.000010048 -0.000044469 0.000227664 4 6 -0.000203189 -0.000700637 0.000517406 5 1 0.000059877 -0.000068989 -0.000035729 6 1 0.000113032 0.000216503 -0.000407222 7 1 0.000085985 0.000158784 -0.000357512 8 1 -0.000177706 -0.000169648 -0.000272210 9 6 -0.000028679 -0.000006530 0.000170618 10 6 0.000001680 -0.000156386 -0.000812226 11 8 -0.000069514 -0.000088355 0.000007981 12 8 0.000011019 0.000042874 0.000218096 13 8 0.000057162 0.000068242 -0.000166226 14 8 -0.000080169 -0.000058423 0.000094777 15 6 0.000000048 0.000010548 0.000085212 16 1 -0.000012524 0.000001705 -0.000000101 17 1 0.000031168 -0.000011297 -0.000029357 18 1 0.000009500 -0.000015569 0.000006298 19 6 0.000060537 0.000054196 0.000053941 20 1 0.000030443 0.000013347 0.000002673 21 1 -0.000016862 0.000019405 -0.000001522 22 1 0.000033119 0.000024215 -0.000005141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000812226 RMS 0.000223426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000701596 RMS 0.000147135 Search for a local minimum. Step number 6 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.04D-05 DEPred=-2.10D-05 R= 9.71D-01 TightC=F SS= 1.41D+00 RLast= 7.43D-02 DXNew= 5.0454D-01 2.2295D-01 Trust test= 9.71D-01 RLast= 7.43D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 0 0 Eigenvalues --- 0.00122 0.00975 0.00996 0.01043 0.01208 Eigenvalues --- 0.01852 0.01957 0.02071 0.02078 0.02384 Eigenvalues --- 0.02541 0.03045 0.04084 0.04935 0.05455 Eigenvalues --- 0.10261 0.10275 0.10906 0.10908 0.15967 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16009 0.16025 0.16072 0.16194 0.21839 Eigenvalues --- 0.22003 0.22482 0.24271 0.24651 0.24992 Eigenvalues --- 0.24998 0.25005 0.25478 0.26339 0.33492 Eigenvalues --- 0.33770 0.33958 0.34130 0.34152 0.34222 Eigenvalues --- 0.34243 0.34276 0.34282 0.34320 0.34656 Eigenvalues --- 0.35118 0.37742 0.37839 0.38124 0.48757 Eigenvalues --- 0.49634 0.57814 0.61386 1.00337 1.01843 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-5.19957044D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.21988 -0.09914 -0.16045 0.02247 0.01724 Iteration 1 RMS(Cart)= 0.02178285 RMS(Int)= 0.00019840 Iteration 2 RMS(Cart)= 0.00024576 RMS(Int)= 0.00000124 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52335 0.00009 0.00007 -0.00017 -0.00010 2.52324 R2 2.77514 0.00020 -0.00011 -0.00020 -0.00031 2.77483 R3 2.07859 -0.00012 0.00039 0.00034 0.00073 2.07932 R4 2.07112 -0.00009 0.00030 0.00031 0.00061 2.07173 R5 2.80244 -0.00009 -0.00008 -0.00061 -0.00069 2.80175 R6 2.52789 -0.00006 0.00005 -0.00017 -0.00011 2.52777 R7 2.08237 0.00004 0.00014 0.00022 0.00037 2.08274 R8 2.78969 0.00002 -0.00004 -0.00004 -0.00008 2.78962 R9 2.07839 -0.00007 0.00007 -0.00003 0.00004 2.07842 R10 2.28463 0.00007 -0.00005 -0.00004 -0.00010 2.28453 R11 2.61253 0.00006 0.00009 0.00020 0.00029 2.61281 R12 2.27964 0.00018 0.00001 0.00018 0.00019 2.27983 R13 2.60632 -0.00014 0.00016 -0.00005 0.00012 2.60644 R14 2.74479 0.00004 -0.00002 0.00000 -0.00002 2.74477 R15 2.74830 -0.00012 0.00004 -0.00022 -0.00018 2.74812 R16 2.06775 0.00000 0.00000 -0.00001 -0.00001 2.06773 R17 2.07057 0.00004 -0.00002 0.00005 0.00003 2.07060 R18 2.06873 -0.00001 0.00001 0.00000 0.00001 2.06873 R19 2.06901 0.00002 0.00000 0.00002 0.00003 2.06903 R20 2.07077 0.00001 -0.00001 -0.00001 -0.00003 2.07075 R21 2.06923 -0.00001 0.00002 0.00000 0.00002 2.06925 A1 2.20260 -0.00070 0.00094 -0.00132 -0.00038 2.20222 A2 2.09663 0.00021 -0.00045 0.00012 -0.00033 2.09630 A3 1.98374 0.00049 -0.00052 0.00125 0.00073 1.98448 A4 2.13245 0.00014 -0.00046 -0.00001 -0.00047 2.13198 A5 2.18182 -0.00027 0.00100 0.00024 0.00124 2.18305 A6 1.96818 0.00013 -0.00061 -0.00007 -0.00068 1.96750 A7 2.13942 -0.00006 0.00011 -0.00019 -0.00008 2.13934 A8 2.16263 0.00008 -0.00016 -0.00001 -0.00016 2.16247 A9 1.98088 -0.00001 0.00002 0.00019 0.00021 1.98110 A10 2.15447 -0.00003 0.00037 0.00010 0.00046 2.15493 A11 2.00786 0.00001 -0.00010 -0.00003 -0.00013 2.00773 A12 2.12070 0.00002 -0.00026 -0.00010 -0.00036 2.12033 A13 2.23396 -0.00011 0.00026 0.00017 0.00043 2.23439 A14 1.93033 0.00005 -0.00025 -0.00032 -0.00057 1.92975 A15 2.11886 0.00005 0.00000 0.00015 0.00015 2.11901 A16 2.24573 -0.00024 -0.00032 -0.00128 -0.00160 2.24413 A17 1.90216 0.00022 0.00065 0.00160 0.00225 1.90441 A18 2.13455 0.00002 -0.00033 -0.00038 -0.00071 2.13384 A19 2.03488 0.00005 -0.00005 0.00002 -0.00003 2.03484 A20 2.04462 -0.00011 0.00003 -0.00035 -0.00033 2.04429 A21 1.89544 -0.00003 0.00012 0.00009 0.00021 1.89565 A22 1.92663 0.00003 -0.00005 0.00003 -0.00002 1.92661 A23 1.79377 0.00002 0.00000 0.00008 0.00008 1.79386 A24 1.93221 0.00000 -0.00010 -0.00012 -0.00022 1.93199 A25 1.95575 -0.00001 0.00003 0.00001 0.00004 1.95578 A26 1.95474 -0.00002 0.00000 -0.00007 -0.00006 1.95468 A27 1.88020 -0.00003 0.00026 0.00018 0.00044 1.88064 A28 1.93690 -0.00001 -0.00014 -0.00022 -0.00036 1.93654 A29 1.79939 -0.00004 -0.00010 -0.00034 -0.00044 1.79895 A30 1.93623 0.00003 -0.00008 0.00004 -0.00004 1.93619 A31 1.95280 0.00001 0.00002 0.00005 0.00008 1.95288 A32 1.95276 0.00003 0.00004 0.00026 0.00030 1.95307 D1 3.12929 0.00006 -0.00196 0.00148 -0.00047 3.12882 D2 0.03198 -0.00013 0.00038 -0.00340 -0.00302 0.02896 D3 0.01120 -0.00008 0.00014 -0.00193 -0.00178 0.00942 D4 -3.08612 -0.00027 0.00249 -0.00681 -0.00432 -3.09044 D5 0.89722 0.00005 0.00022 -0.00112 -0.00090 0.89632 D6 -2.26312 -0.00009 0.00031 -0.00293 -0.00262 -2.26573 D7 -2.26656 0.00019 -0.00176 0.00209 0.00032 -2.26624 D8 0.85629 0.00004 -0.00168 0.00028 -0.00140 0.85489 D9 1.85219 0.00002 0.00657 0.02004 0.02661 1.87880 D10 -1.33097 0.00021 0.00674 0.01838 0.02512 -1.30585 D11 -1.24876 -0.00015 0.00872 0.01556 0.02427 -1.22449 D12 1.85126 0.00004 0.00889 0.01390 0.02279 1.87405 D13 -0.04309 0.00022 0.00067 0.00589 0.00657 -0.03653 D14 3.11842 0.00037 0.00058 0.00781 0.00839 3.12681 D15 3.12409 0.00012 0.00164 0.00648 0.00812 3.13221 D16 0.00242 0.00027 0.00154 0.00840 0.00994 0.01236 D17 2.89532 -0.00004 -0.00765 -0.01955 -0.02720 2.86812 D18 -0.25624 -0.00004 -0.00754 -0.01887 -0.02642 -0.28266 D19 -0.22276 -0.00013 -0.00676 -0.01901 -0.02577 -0.24853 D20 2.90886 -0.00013 -0.00665 -0.01833 -0.02499 2.88388 D21 3.13072 -0.00008 -0.00077 -0.00422 -0.00499 3.12573 D22 -0.02008 -0.00008 -0.00068 -0.00359 -0.00427 -0.02435 D23 -3.13677 -0.00019 -0.00041 -0.00308 -0.00349 -3.14026 D24 -0.03357 -0.00002 -0.00025 -0.00464 -0.00490 -0.03847 D25 -1.33070 0.00001 0.00098 0.00298 0.00396 -1.32674 D26 0.79057 0.00002 0.00092 0.00290 0.00382 0.79439 D27 2.87809 0.00002 0.00090 0.00288 0.00378 2.88187 D28 -1.52785 0.00001 0.00217 0.00582 0.00799 -1.51986 D29 0.59490 0.00003 0.00216 0.00585 0.00801 0.60291 D30 2.68822 0.00004 0.00208 0.00585 0.00793 2.69615 Item Value Threshold Converged? Maximum Force 0.000702 0.000450 NO RMS Force 0.000147 0.000300 YES Maximum Displacement 0.103079 0.001800 NO RMS Displacement 0.021764 0.001200 NO Predicted change in Energy=-1.247525D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.872263 0.222643 0.064542 2 6 0 -2.112867 -0.219078 0.285117 3 6 0 0.537213 -1.747108 -0.430700 4 6 0 0.361073 -0.566755 0.173472 5 1 0 -2.989145 0.433611 0.195502 6 1 0 -0.250916 -2.229843 -1.031141 7 1 0 1.155490 -0.107633 0.779930 8 1 0 -0.701358 1.274707 -0.208724 9 6 0 1.776863 -2.543139 -0.337026 10 6 0 -2.463827 -1.593079 0.717691 11 8 0 1.937369 -3.707403 -0.620247 12 8 0 -2.856866 -1.965016 1.795962 13 8 0 2.819344 -1.765265 0.131846 14 8 0 -2.326968 -2.452329 -0.352514 15 6 0 4.102116 -2.426885 0.294419 16 1 0 4.065363 -3.042774 1.198078 17 1 0 4.328712 -3.041364 -0.584026 18 1 0 4.796532 -1.586877 0.397363 19 6 0 -2.631560 -3.855144 -0.119807 20 1 0 -1.720625 -4.337840 0.248939 21 1 0 -3.451079 -3.964161 0.599404 22 1 0 -2.910796 -4.216360 -1.115081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335242 0.000000 3 C 2.472206 3.141686 0.000000 4 C 1.468377 2.500745 1.337640 0.000000 5 H 2.131396 1.096310 4.193192 3.496452 0.000000 6 H 2.757042 3.040160 1.102139 2.142775 4.012049 7 H 2.175463 3.307479 2.129734 1.099855 4.220485 8 H 1.100328 2.113677 3.273332 2.160050 2.470791 9 C 3.850801 4.573655 1.476202 2.484182 5.644418 10 C 2.501305 1.482623 3.216950 3.054436 2.157802 11 O 4.879368 5.421486 2.416428 3.602551 6.487217 12 O 3.423787 2.425795 4.065129 3.865584 2.886586 13 O 4.193360 5.171160 2.350513 2.735188 6.211091 14 O 3.073366 2.332343 2.950759 3.325300 3.011221 15 C 5.640681 6.595492 3.700869 4.179727 7.647104 16 H 6.027271 6.853997 4.096280 4.571897 7.928208 17 H 6.174505 7.086229 4.009248 4.737050 8.138436 18 H 5.959896 7.044379 4.342023 4.556761 8.046110 19 C 4.444936 3.695129 3.818585 4.455937 4.315171 20 H 4.642384 4.137555 3.503089 4.308161 4.937483 21 H 4.946281 3.989389 4.677917 5.124089 4.440373 22 H 5.025124 4.309931 4.295853 5.068049 4.831769 6 7 8 9 10 6 H 0.000000 7 H 3.124377 0.000000 8 H 3.627829 2.517178 0.000000 9 C 2.166064 2.750524 4.553459 0.000000 10 C 2.891515 3.912784 3.491237 4.471967 0.000000 11 O 2.672191 3.940835 5.652757 1.208920 5.062704 12 O 3.854039 4.536650 4.377303 5.133741 1.206435 13 O 3.315851 2.436425 4.663986 1.382641 5.318342 14 O 2.195456 4.348280 4.068671 4.104864 1.379268 15 C 4.554648 3.781172 6.085089 2.412269 6.632194 16 H 4.925498 4.154186 6.583416 2.800609 6.705424 17 H 4.672415 4.531721 6.638594 2.611737 7.066157 18 H 5.284955 3.948634 6.227584 3.251487 7.267425 19 C 3.023177 5.403250 5.481693 4.604643 2.417949 20 H 2.870941 5.142824 5.722679 3.974510 2.881977 21 H 3.988430 6.010480 5.971580 5.497961 2.571126 22 H 3.320882 6.083369 5.987898 5.037775 3.231167 11 12 13 14 15 11 O 0.000000 12 O 5.644348 0.000000 13 O 2.261731 5.918492 0.000000 14 O 4.453253 2.265880 5.214517 0.000000 15 C 2.676279 7.134100 1.452472 6.461601 0.000000 16 H 2.876872 7.031094 2.078808 6.604154 1.094198 17 H 2.482627 7.645613 2.102163 6.685703 1.095717 18 H 3.702293 7.789324 2.002896 7.214954 1.094726 19 C 4.598629 2.700651 5.843226 1.454242 6.895934 20 H 3.812330 3.051986 5.219500 2.069915 6.128469 21 H 5.530718 2.404458 6.661228 2.110784 7.714077 22 H 4.899858 3.680438 6.355879 2.008524 7.373591 16 17 18 19 20 16 H 0.000000 17 H 1.801457 0.000000 18 H 1.815320 1.815905 0.000000 19 C 6.873539 7.023042 7.783897 0.000000 20 H 6.004641 6.242528 7.075533 1.094884 0.000000 21 H 7.596332 7.923206 8.585766 1.095791 1.804697 22 H 7.442768 7.353442 8.282787 1.094998 1.814336 21 22 21 H 0.000000 22 H 1.815205 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 0.958199 -2.058905 -0.452693 2 6 0 2.168703 -1.526822 -0.267114 3 6 0 -0.663957 -0.195250 -0.537572 4 6 0 -0.326229 -1.424090 -0.131155 5 1 0 3.088478 -2.066566 -0.521251 6 1 0 0.018067 0.445600 -1.119693 7 1 0 -1.016071 -2.043179 0.460898 8 1 0 0.858842 -3.074248 -0.864915 9 6 0 -1.956662 0.447583 -0.229593 10 6 0 2.432160 -0.198204 0.335824 11 8 0 -2.247678 1.617210 -0.323240 12 8 0 2.888092 0.057490 1.423128 13 8 0 -2.876314 -0.491708 0.198975 14 8 0 2.119308 0.783805 -0.580781 15 6 0 -4.193197 0.004661 0.558297 16 1 0 -4.128856 0.488290 1.537700 17 1 0 -4.555048 0.709497 -0.198581 18 1 0 -4.796007 -0.908612 0.589564 19 6 0 2.315649 2.164025 -0.166944 20 1 0 1.402803 2.493673 0.339827 21 1 0 3.185025 2.255143 0.493845 22 1 0 2.467501 2.688035 -1.116351 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5965701 0.4879192 0.4100245 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 409.7291495696 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\vhp115\AMy work\AAyear 3 transition structures\extension\ex_reacOpt_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000998 -0.000780 -0.001422 Ang= 0.22 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) = -0.224389564206 A.U. after 12 cycles NFock= 11 Conv=0.80D-08 -V/T= 0.9943 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 0.000289177 0.000952636 -0.000216423 2 6 -0.000309711 0.000003742 0.000316935 3 6 0.000037794 -0.000011257 0.000098811 4 6 0.000028006 -0.000573741 0.000443535 5 1 0.000152823 -0.000112792 0.000035508 6 1 0.000118972 0.000133100 -0.000278178 7 1 0.000000653 0.000064847 -0.000190092 8 1 -0.000157593 -0.000329529 -0.000106359 9 6 0.000119099 0.000145965 0.000174648 10 6 -0.000194753 -0.000192688 -0.000545005 11 8 -0.000071118 -0.000112546 -0.000000543 12 8 0.000064039 -0.000022054 0.000252012 13 8 -0.000022305 -0.000030174 -0.000128879 14 8 -0.000103324 0.000080067 0.000097526 15 6 0.000010543 0.000005040 0.000036245 16 1 -0.000012197 0.000011655 0.000004616 17 1 0.000019718 0.000005737 -0.000033059 18 1 0.000000772 -0.000013303 0.000000282 19 6 -0.000007506 -0.000011334 0.000047369 20 1 0.000040740 -0.000000932 -0.000004993 21 1 -0.000026438 0.000006670 -0.000010314 22 1 0.000022608 0.000000892 0.000006358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000952636 RMS 0.000201566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000450361 RMS 0.000118388 Search for a local minimum. Step number 7 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.60D-05 DEPred=-1.25D-05 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 7.63D-02 DXNew= 5.0454D-01 2.2891D-01 Trust test= 1.28D+00 RLast= 7.63D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 0 0 0 Eigenvalues --- 0.00120 0.00977 0.00995 0.01083 0.01201 Eigenvalues --- 0.01868 0.01956 0.02066 0.02079 0.02360 Eigenvalues --- 0.02812 0.03090 0.03618 0.05031 0.05314 Eigenvalues --- 0.10263 0.10278 0.10906 0.10908 0.15969 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16002 Eigenvalues --- 0.16011 0.16021 0.16065 0.16126 0.21733 Eigenvalues --- 0.21974 0.22065 0.24082 0.24568 0.24994 Eigenvalues --- 0.25004 0.25008 0.25289 0.26194 0.33520 Eigenvalues --- 0.33768 0.34130 0.34147 0.34180 0.34220 Eigenvalues --- 0.34243 0.34278 0.34320 0.34506 0.34810 Eigenvalues --- 0.35179 0.37757 0.37913 0.39442 0.48823 Eigenvalues --- 0.49755 0.57929 0.62879 1.00369 1.01875 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.10762288D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.32744 -0.13167 -0.20600 -0.13379 0.14403 Iteration 1 RMS(Cart)= 0.00944045 RMS(Int)= 0.00004051 Iteration 2 RMS(Cart)= 0.00006996 RMS(Int)= 0.00000420 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000420 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52324 0.00045 0.00014 0.00024 0.00038 2.52362 R2 2.77483 0.00040 0.00009 0.00031 0.00040 2.77523 R3 2.07932 -0.00031 0.00033 -0.00073 -0.00040 2.07891 R4 2.07173 -0.00019 0.00026 -0.00036 -0.00010 2.07162 R5 2.80175 0.00013 -0.00018 0.00004 -0.00014 2.80161 R6 2.52777 -0.00003 0.00003 -0.00026 -0.00024 2.52754 R7 2.08274 0.00001 0.00020 -0.00005 0.00015 2.08289 R8 2.78962 0.00003 -0.00001 -0.00003 -0.00004 2.78958 R9 2.07842 -0.00008 0.00001 -0.00014 -0.00014 2.07829 R10 2.28453 0.00010 -0.00003 0.00004 0.00000 2.28453 R11 2.61281 -0.00006 0.00014 -0.00016 -0.00001 2.61280 R12 2.27983 0.00021 0.00007 0.00024 0.00031 2.28014 R13 2.60644 -0.00016 0.00009 -0.00031 -0.00022 2.60622 R14 2.74477 0.00001 0.00001 -0.00005 -0.00004 2.74474 R15 2.74812 0.00000 -0.00007 0.00005 -0.00002 2.74810 R16 2.06773 0.00000 -0.00001 0.00000 -0.00001 2.06772 R17 2.07060 0.00003 0.00002 0.00005 0.00007 2.07067 R18 2.06873 -0.00001 0.00000 -0.00003 -0.00003 2.06871 R19 2.06903 0.00003 0.00002 0.00008 0.00010 2.06913 R20 2.07075 0.00001 -0.00001 0.00003 0.00002 2.07076 R21 2.06925 -0.00001 0.00001 -0.00001 -0.00001 2.06924 A1 2.20222 -0.00011 0.00032 -0.00138 -0.00106 2.20116 A2 2.09630 -0.00005 -0.00042 0.00024 -0.00017 2.09612 A3 1.98448 0.00015 0.00010 0.00110 0.00120 1.98568 A4 2.13198 -0.00009 -0.00039 -0.00011 -0.00049 2.13149 A5 2.18305 0.00019 0.00098 0.00003 0.00101 2.18406 A6 1.96750 -0.00010 -0.00058 0.00006 -0.00051 1.96698 A7 2.13934 0.00002 0.00006 -0.00002 0.00004 2.13938 A8 2.16247 0.00000 -0.00009 -0.00002 -0.00011 2.16236 A9 1.98110 -0.00002 0.00004 0.00001 0.00006 1.98115 A10 2.15493 0.00024 0.00048 0.00034 0.00082 2.15576 A11 2.00773 -0.00013 -0.00019 -0.00029 -0.00048 2.00726 A12 2.12033 -0.00011 -0.00036 -0.00004 -0.00039 2.11995 A13 2.23439 -0.00012 0.00020 -0.00030 -0.00012 2.23427 A14 1.92975 0.00007 -0.00023 0.00008 -0.00016 1.92959 A15 2.11901 0.00005 0.00008 0.00021 0.00028 2.11929 A16 2.24413 -0.00016 -0.00069 -0.00066 -0.00132 2.24280 A17 1.90441 0.00017 0.00109 0.00065 0.00176 1.90617 A18 2.13384 -0.00001 -0.00035 -0.00004 -0.00037 2.13347 A19 2.03484 0.00004 0.00003 -0.00002 0.00001 2.03485 A20 2.04429 -0.00007 -0.00012 -0.00025 -0.00037 2.04392 A21 1.89565 -0.00002 0.00011 -0.00006 0.00005 1.89570 A22 1.92661 0.00001 -0.00001 -0.00002 -0.00003 1.92658 A23 1.79386 0.00001 0.00004 0.00000 0.00004 1.79390 A24 1.93199 0.00002 -0.00010 0.00014 0.00005 1.93204 A25 1.95578 0.00000 0.00001 0.00001 0.00001 1.95580 A26 1.95468 -0.00002 -0.00004 -0.00008 -0.00012 1.95456 A27 1.88064 -0.00003 0.00022 -0.00010 0.00012 1.88076 A28 1.93654 0.00000 -0.00018 0.00003 -0.00015 1.93639 A29 1.79895 -0.00001 -0.00020 -0.00007 -0.00027 1.79868 A30 1.93619 0.00003 -0.00001 0.00018 0.00017 1.93636 A31 1.95288 -0.00001 0.00003 -0.00012 -0.00008 1.95279 A32 1.95307 0.00000 0.00012 0.00005 0.00017 1.95324 D1 3.12882 -0.00010 -0.00058 -0.00444 -0.00502 3.12380 D2 0.02896 -0.00010 -0.00102 -0.00395 -0.00498 0.02398 D3 0.00942 -0.00007 -0.00060 -0.00241 -0.00302 0.00640 D4 -3.09044 -0.00008 -0.00104 -0.00193 -0.00297 -3.09341 D5 0.89632 0.00021 0.00194 0.00758 0.00952 0.90584 D6 -2.26573 0.00006 -0.00101 0.00839 0.00737 -2.25836 D7 -2.26624 0.00018 0.00195 0.00566 0.00761 -2.25862 D8 0.85489 0.00003 -0.00100 0.00647 0.00547 0.86036 D9 1.87880 -0.00012 0.00889 -0.00235 0.00654 1.88534 D10 -1.30585 -0.00002 0.01175 -0.00343 0.00831 -1.29753 D11 -1.22449 -0.00012 0.00849 -0.00191 0.00659 -1.21790 D12 1.87405 -0.00002 0.01135 -0.00299 0.00836 1.88241 D13 -0.03653 0.00009 0.00248 0.00421 0.00670 -0.02983 D14 3.12681 0.00026 0.00562 0.00336 0.00898 3.13579 D15 3.13221 -0.00001 0.00137 0.00586 0.00723 3.13943 D16 0.01236 0.00015 0.00451 0.00500 0.00951 0.02186 D17 2.86812 0.00000 -0.01223 -0.00935 -0.02157 2.84655 D18 -0.28266 -0.00005 -0.00924 -0.01175 -0.02099 -0.30365 D19 -0.24853 -0.00010 -0.01325 -0.00784 -0.02109 -0.26961 D20 2.88388 -0.00015 -0.01026 -0.01024 -0.02050 2.86337 D21 3.12573 0.00002 -0.00330 -0.00005 -0.00334 3.12238 D22 -0.02435 -0.00003 -0.00053 -0.00227 -0.00281 -0.02715 D23 -3.14026 -0.00009 -0.00304 -0.00196 -0.00500 3.13792 D24 -0.03847 0.00000 -0.00042 -0.00297 -0.00339 -0.04186 D25 -1.32674 0.00000 0.00166 0.00167 0.00333 -1.32341 D26 0.79439 0.00002 0.00161 0.00179 0.00340 0.79779 D27 2.88187 0.00001 0.00158 0.00169 0.00327 2.88515 D28 -1.51986 0.00000 0.00339 0.00286 0.00625 -1.51361 D29 0.60291 0.00003 0.00341 0.00303 0.00644 0.60935 D30 2.69615 0.00003 0.00335 0.00307 0.00642 2.70257 Item Value Threshold Converged? Maximum Force 0.000450 0.000450 NO RMS Force 0.000118 0.000300 YES Maximum Displacement 0.035861 0.001800 NO RMS Displacement 0.009452 0.001200 NO Predicted change in Energy=-8.493189D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.874213 0.224029 0.065603 2 6 0 -2.114500 -0.217753 0.289046 3 6 0 0.537778 -1.742502 -0.438328 4 6 0 0.358790 -0.566477 0.173126 5 1 0 -2.990274 0.436261 0.205030 6 1 0 -0.245738 -2.218633 -1.050117 7 1 0 1.151636 -0.110468 0.783842 8 1 0 -0.704054 1.276178 -0.206942 9 6 0 1.774254 -2.542633 -0.338185 10 6 0 -2.466265 -1.592720 0.717630 11 8 0 1.929402 -3.710438 -0.609577 12 8 0 -2.862109 -1.965672 1.794706 13 8 0 2.820311 -1.764272 0.121807 14 8 0 -2.324802 -2.451742 -0.352007 15 6 0 4.099576 -2.430283 0.293637 16 1 0 4.057929 -3.037378 1.203009 17 1 0 4.325300 -3.054102 -0.578472 18 1 0 4.797721 -1.592623 0.390142 19 6 0 -2.623847 -3.855607 -0.118514 20 1 0 -1.713062 -4.333034 0.257541 21 1 0 -3.447907 -3.967186 0.595107 22 1 0 -2.894119 -4.220037 -1.115085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335444 0.000000 3 C 2.472835 3.144600 0.000000 4 C 1.468591 2.500442 1.337516 0.000000 5 H 2.131243 1.096255 4.196197 3.496103 0.000000 6 H 2.757973 3.047811 1.102218 2.142756 4.019495 7 H 2.175275 3.305144 2.129333 1.099783 4.217743 8 H 1.100114 2.113573 3.272326 2.160895 2.470219 9 C 3.851213 4.573936 1.476181 2.483983 5.645319 10 C 2.502068 1.482550 3.222258 3.054603 2.157338 11 O 4.878131 5.418442 2.416343 3.600547 6.485516 12 O 3.425831 2.425108 4.073755 3.868005 2.883189 13 O 4.195951 5.174171 2.350358 2.737961 6.213869 14 O 3.072191 2.333641 2.950396 3.321394 3.015577 15 C 5.642336 6.596215 3.700706 4.181121 7.647935 16 H 6.021337 6.847225 4.094161 4.566140 7.920814 17 H 6.180285 7.090027 4.010643 4.741980 8.143349 18 H 5.964594 7.048353 4.342343 4.561159 8.050062 19 C 4.442809 3.695878 3.816197 4.449669 4.319616 20 H 4.637600 4.134934 3.501624 4.299611 4.937632 21 H 4.946773 3.991227 4.680052 5.121898 4.444315 22 H 5.022327 4.312501 4.286501 5.058597 4.840771 6 7 8 9 10 6 H 0.000000 7 H 3.124168 0.000000 8 H 3.624183 2.519529 0.000000 9 C 2.166147 2.749914 4.554399 0.000000 10 C 2.906447 3.910327 3.491532 4.472033 0.000000 11 O 2.674096 3.937806 5.653631 1.208922 5.056490 12 O 3.873294 4.535833 4.378742 5.135949 1.206598 13 O 3.313685 2.440867 4.666214 1.382634 5.322811 14 O 2.205494 4.342504 4.067586 4.100087 1.379150 15 C 4.553266 3.783146 6.087963 2.412249 6.632612 16 H 4.926304 4.145967 6.578085 2.799147 6.699831 17 H 4.670637 4.537954 6.647087 2.612887 7.066886 18 H 5.282302 3.955467 6.233462 3.251820 7.271364 19 C 3.033639 5.393939 5.479839 4.595154 2.417566 20 H 2.886815 5.129674 5.718138 3.965072 2.878944 21 H 4.002260 6.005472 5.972008 5.492845 2.572300 22 H 3.320204 6.071459 5.985774 5.021051 3.231826 11 12 13 14 15 11 O 0.000000 12 O 5.637674 0.000000 13 O 2.261903 5.926977 0.000000 14 O 4.443975 2.265688 5.212418 0.000000 15 C 2.676611 7.136815 1.452452 6.456776 0.000000 16 H 2.875605 7.027488 2.078821 6.595476 1.094192 17 H 2.484366 7.646929 2.102153 6.681167 1.095754 18 H 3.702949 7.796471 2.002902 7.212434 1.094712 19 C 4.581953 2.699822 5.836976 1.454230 6.885189 20 H 3.795664 3.047556 5.212335 2.070033 6.116251 21 H 5.516578 2.405880 6.660886 2.110678 7.708272 22 H 4.876636 3.681043 6.341560 2.008302 7.355235 16 17 18 19 20 16 H 0.000000 17 H 1.801511 0.000000 18 H 1.815313 1.815851 0.000000 19 C 6.860179 7.010322 7.775570 0.000000 20 H 5.989739 6.228676 7.065248 1.094935 0.000000 21 H 7.587600 7.914150 8.583178 1.095801 1.804850 22 H 7.423154 7.332623 8.266402 1.094993 1.814322 21 22 21 H 0.000000 22 H 1.815316 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 0.961015 -2.060205 -0.448339 2 6 0 2.171058 -1.527014 -0.261485 3 6 0 -0.665938 -0.200462 -0.544724 4 6 0 -0.323753 -1.424676 -0.128601 5 1 0 3.091359 -2.068500 -0.509705 6 1 0 0.010172 0.434527 -1.140164 7 1 0 -1.011054 -2.040667 0.469474 8 1 0 0.863221 -3.076511 -0.857985 9 6 0 -1.955719 0.445206 -0.230575 10 6 0 2.433902 -0.195444 0.334997 11 8 0 -2.241785 1.616793 -0.314494 12 8 0 2.892706 0.064153 1.420349 13 8 0 -2.878608 -0.493772 0.191648 14 8 0 2.115191 0.783783 -0.582386 15 6 0 -4.191841 0.005440 0.560189 16 1 0 -4.121283 0.482007 1.542615 17 1 0 -4.554124 0.716943 -0.190272 18 1 0 -4.798293 -0.905522 0.587742 19 6 0 2.304918 2.165303 -0.169844 20 1 0 1.393326 2.488853 0.343186 21 1 0 3.178279 2.262232 0.484851 22 1 0 2.446510 2.690102 -1.120394 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5963690 0.4883437 0.4102110 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 409.7503317561 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\vhp115\AMy work\AAyear 3 transition structures\extension\ex_reacOpt_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000619 -0.000171 -0.000404 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224400494148 A.U. after 12 cycles NFock= 11 Conv=0.34D-08 -V/T= 0.9943 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 0.000112725 0.000621335 -0.000089497 2 6 -0.000175681 0.000052174 0.000081298 3 6 -0.000151385 -0.000047693 -0.000104176 4 6 0.000055052 -0.000311503 0.000201876 5 1 0.000110516 -0.000084672 -0.000039393 6 1 0.000062391 0.000072071 -0.000006352 7 1 -0.000056694 0.000004122 0.000031360 8 1 -0.000071626 -0.000277455 -0.000074565 9 6 0.000192530 0.000142557 0.000120054 10 6 -0.000000052 -0.000257399 -0.000237897 11 8 -0.000049633 -0.000072585 0.000007528 12 8 0.000040267 -0.000012017 0.000158968 13 8 -0.000089126 -0.000044074 -0.000101482 14 8 -0.000005323 0.000242423 0.000045099 15 6 0.000026064 -0.000016934 -0.000000692 16 1 0.000000007 0.000005805 0.000004566 17 1 0.000005625 0.000017198 -0.000017993 18 1 0.000000560 -0.000001870 -0.000001144 19 6 -0.000031628 -0.000033123 0.000039185 20 1 0.000024295 -0.000002777 -0.000006164 21 1 -0.000012279 0.000005902 -0.000020111 22 1 0.000013398 -0.000001483 0.000009532 ------------------------------------------------------------------- Cartesian Forces: Max 0.000621335 RMS 0.000126915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000305905 RMS 0.000078569 Search for a local minimum. Step number 8 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -1.09D-05 DEPred=-8.49D-06 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 5.28D-02 DXNew= 5.0454D-01 1.5838D-01 Trust test= 1.29D+00 RLast= 5.28D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 0 0 0 Eigenvalues --- 0.00106 0.00818 0.00980 0.00999 0.01136 Eigenvalues --- 0.01950 0.01997 0.02071 0.02084 0.02652 Eigenvalues --- 0.02866 0.03192 0.03459 0.05079 0.05242 Eigenvalues --- 0.10263 0.10280 0.10906 0.10908 0.15967 Eigenvalues --- 0.15976 0.15999 0.16000 0.16000 0.16002 Eigenvalues --- 0.16013 0.16029 0.16069 0.16114 0.21434 Eigenvalues --- 0.21949 0.22048 0.24322 0.24856 0.24993 Eigenvalues --- 0.25004 0.25043 0.25168 0.28964 0.33580 Eigenvalues --- 0.33783 0.34131 0.34149 0.34193 0.34219 Eigenvalues --- 0.34243 0.34278 0.34320 0.34544 0.34659 Eigenvalues --- 0.35216 0.37782 0.37917 0.39366 0.48882 Eigenvalues --- 0.49770 0.57918 0.63180 1.00315 1.01711 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.37966188D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.39758 -0.27952 -0.29416 0.09564 0.08047 Iteration 1 RMS(Cart)= 0.00729297 RMS(Int)= 0.00002733 Iteration 2 RMS(Cart)= 0.00004530 RMS(Int)= 0.00000089 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52362 0.00007 0.00012 0.00012 0.00024 2.52386 R2 2.77523 0.00014 0.00026 0.00019 0.00045 2.77568 R3 2.07891 -0.00026 -0.00040 -0.00036 -0.00076 2.07815 R4 2.07162 -0.00014 -0.00022 -0.00007 -0.00029 2.07133 R5 2.80161 0.00004 -0.00004 0.00011 0.00007 2.80168 R6 2.52754 0.00000 -0.00014 0.00009 -0.00004 2.52750 R7 2.08289 -0.00007 0.00000 -0.00011 -0.00011 2.08278 R8 2.78958 0.00006 0.00000 0.00010 0.00010 2.78968 R9 2.07829 -0.00002 -0.00011 0.00004 -0.00007 2.07822 R10 2.28453 0.00006 0.00004 0.00001 0.00004 2.28457 R11 2.61280 -0.00010 -0.00004 -0.00018 -0.00022 2.61258 R12 2.28014 0.00013 0.00013 0.00012 0.00026 2.28040 R13 2.60622 -0.00018 -0.00020 -0.00020 -0.00040 2.60582 R14 2.74474 0.00002 0.00000 0.00005 0.00005 2.74479 R15 2.74810 0.00004 -0.00006 0.00020 0.00014 2.74824 R16 2.06772 0.00000 0.00000 0.00000 0.00000 2.06772 R17 2.07067 0.00001 0.00005 -0.00002 0.00003 2.07071 R18 2.06871 0.00000 -0.00002 0.00001 -0.00001 2.06870 R19 2.06913 0.00002 0.00005 0.00006 0.00011 2.06924 R20 2.07076 0.00000 0.00002 -0.00004 -0.00002 2.07074 R21 2.06924 -0.00001 -0.00002 -0.00001 -0.00002 2.06921 A1 2.20116 -0.00031 -0.00131 -0.00077 -0.00207 2.19909 A2 2.09612 0.00013 0.00028 0.00041 0.00069 2.09681 A3 1.98568 0.00017 0.00104 0.00035 0.00139 1.98707 A4 2.13149 0.00007 0.00014 0.00007 0.00021 2.13170 A5 2.18406 -0.00017 -0.00031 -0.00025 -0.00056 2.18350 A6 1.96698 0.00010 0.00023 0.00016 0.00039 1.96737 A7 2.13938 -0.00001 -0.00008 0.00006 -0.00003 2.13935 A8 2.16236 -0.00002 0.00008 -0.00025 -0.00017 2.16220 A9 1.98115 0.00003 0.00001 0.00020 0.00021 1.98136 A10 2.15576 -0.00003 0.00009 -0.00009 0.00000 2.15575 A11 2.00726 -0.00003 -0.00012 -0.00020 -0.00032 2.00693 A12 2.11995 0.00006 0.00001 0.00028 0.00029 2.12023 A13 2.23427 -0.00007 -0.00024 -0.00001 -0.00024 2.23403 A14 1.92959 0.00002 0.00009 -0.00020 -0.00011 1.92949 A15 2.11929 0.00005 0.00013 0.00020 0.00034 2.11963 A16 2.24280 0.00002 -0.00046 -0.00001 -0.00047 2.24233 A17 1.90617 -0.00015 0.00046 -0.00023 0.00022 1.90639 A18 2.13347 0.00013 0.00003 0.00025 0.00029 2.13376 A19 2.03485 0.00003 0.00004 0.00004 0.00008 2.03493 A20 2.04392 -0.00004 -0.00020 -0.00005 -0.00025 2.04367 A21 1.89570 0.00000 -0.00007 0.00023 0.00016 1.89586 A22 1.92658 -0.00001 0.00004 -0.00015 -0.00012 1.92647 A23 1.79390 0.00000 0.00003 -0.00007 -0.00003 1.79387 A24 1.93204 0.00002 0.00007 0.00007 0.00014 1.93217 A25 1.95580 0.00000 -0.00001 0.00001 0.00000 1.95579 A26 1.95456 -0.00001 -0.00006 -0.00009 -0.00015 1.95441 A27 1.88076 -0.00001 -0.00011 0.00023 0.00012 1.88088 A28 1.93639 0.00000 0.00001 -0.00012 -0.00011 1.93628 A29 1.79868 0.00000 -0.00008 -0.00009 -0.00017 1.79851 A30 1.93636 0.00002 0.00013 0.00009 0.00022 1.93658 A31 1.95279 -0.00001 -0.00004 -0.00009 -0.00013 1.95266 A32 1.95324 0.00000 0.00007 -0.00003 0.00004 1.95329 D1 3.12380 0.00000 -0.00063 -0.00149 -0.00213 3.12167 D2 0.02398 -0.00005 -0.00271 -0.00072 -0.00343 0.02055 D3 0.00640 -0.00004 -0.00153 -0.00109 -0.00262 0.00378 D4 -3.09341 -0.00009 -0.00361 -0.00031 -0.00393 -3.09734 D5 0.90584 0.00004 0.00404 0.00275 0.00679 0.91263 D6 -2.25836 -0.00001 0.00271 0.00221 0.00492 -2.25344 D7 -2.25862 0.00009 0.00488 0.00236 0.00725 -2.25138 D8 0.86036 0.00004 0.00355 0.00183 0.00538 0.86574 D9 1.88534 -0.00004 -0.00032 0.00148 0.00116 1.88650 D10 -1.29753 0.00000 0.00062 0.00159 0.00220 -1.29533 D11 -1.21790 -0.00009 -0.00222 0.00219 -0.00003 -1.21794 D12 1.88241 -0.00005 -0.00129 0.00230 0.00101 1.88342 D13 -0.02983 -0.00005 0.00323 -0.00155 0.00168 -0.02815 D14 3.13579 0.00000 0.00464 -0.00097 0.00367 3.13946 D15 3.13943 -0.00010 0.00273 -0.00178 0.00095 3.14038 D16 0.02186 -0.00005 0.00414 -0.00120 0.00294 0.02480 D17 2.84655 -0.00001 -0.00490 -0.01187 -0.01677 2.82978 D18 -0.30365 -0.00008 -0.00542 -0.01220 -0.01762 -0.32127 D19 -0.26961 -0.00005 -0.00536 -0.01208 -0.01744 -0.28705 D20 2.86337 -0.00012 -0.00588 -0.01241 -0.01829 2.84508 D21 3.12238 0.00008 -0.00113 0.00160 0.00047 3.12285 D22 -0.02715 0.00001 -0.00161 0.00129 -0.00032 -0.02748 D23 3.13792 -0.00002 -0.00249 0.00012 -0.00237 3.13555 D24 -0.04186 0.00002 -0.00164 0.00021 -0.00143 -0.04329 D25 -1.32341 0.00000 0.00099 0.00174 0.00273 -1.32068 D26 0.79779 0.00002 0.00105 0.00187 0.00293 0.80072 D27 2.88515 0.00000 0.00102 0.00166 0.00268 2.88782 D28 -1.51361 0.00000 0.00161 0.00318 0.00479 -1.50882 D29 0.60935 0.00002 0.00170 0.00337 0.00507 0.61442 D30 2.70257 0.00002 0.00174 0.00322 0.00497 2.70754 Item Value Threshold Converged? Maximum Force 0.000306 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.031828 0.001800 NO RMS Displacement 0.007299 0.001200 NO Predicted change in Energy=-3.726461D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.875258 0.225153 0.067001 2 6 0 -2.115809 -0.216459 0.290071 3 6 0 0.536848 -1.741476 -0.437166 4 6 0 0.356315 -0.567564 0.177838 5 1 0 -2.991433 0.437502 0.206098 6 1 0 -0.243589 -2.213411 -1.055991 7 1 0 1.147079 -0.113849 0.792878 8 1 0 -0.704345 1.276229 -0.207577 9 6 0 1.771424 -2.544082 -0.332671 10 6 0 -2.467294 -1.592140 0.716708 11 8 0 1.922183 -3.715057 -0.592735 12 8 0 -2.863770 -1.966108 1.793351 13 8 0 2.821149 -1.763753 0.115116 14 8 0 -2.323514 -2.450097 -0.353203 15 6 0 4.099390 -2.431209 0.289191 16 1 0 4.058849 -3.030824 1.203562 17 1 0 4.321530 -3.062439 -0.578515 18 1 0 4.799605 -1.594330 0.377058 19 6 0 -2.619163 -3.854833 -0.120158 20 1 0 -1.708658 -4.329208 0.260578 21 1 0 -3.446429 -3.968462 0.589403 22 1 0 -2.883304 -4.220675 -1.117840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335570 0.000000 3 C 2.473026 3.145018 0.000000 4 C 1.468829 2.499453 1.337494 0.000000 5 H 2.131346 1.096100 4.196487 3.495479 0.000000 6 H 2.758026 3.050394 1.102157 2.142669 4.021300 7 H 2.175240 3.302996 2.129451 1.099745 4.216110 8 H 1.099712 2.113765 3.271057 2.161740 2.470903 9 C 3.851405 4.573424 1.476236 2.483903 5.644902 10 C 2.501849 1.482585 3.221583 3.051705 2.157520 11 O 4.877108 5.415248 2.416273 3.598949 6.482708 12 O 3.425797 2.424988 4.073067 3.864551 2.883229 13 O 4.197795 5.176705 2.350221 2.740475 6.216101 14 O 3.070989 2.333684 2.948028 3.317743 3.016150 15 C 5.643824 6.598015 3.700679 4.182843 7.649587 16 H 6.019848 6.847007 4.093763 4.563826 7.920271 17 H 6.183167 7.091782 4.011077 4.745461 8.145222 18 H 5.967472 7.051882 4.342316 4.564730 8.053437 19 C 4.441003 3.695864 3.811454 4.443918 4.320782 20 H 4.634029 4.132958 3.496499 4.291960 4.936598 21 H 4.946739 3.992202 4.677586 5.118237 4.445948 22 H 5.020107 4.313352 4.278690 5.051646 4.843873 6 7 8 9 10 6 H 0.000000 7 H 3.124170 0.000000 8 H 3.620730 2.522102 0.000000 9 C 2.166290 2.750036 4.554103 0.000000 10 C 2.910893 3.905744 3.491394 4.469241 0.000000 11 O 2.675840 3.935659 5.653312 1.208944 5.048655 12 O 3.878821 4.529759 4.379449 5.132158 1.206734 13 O 3.311541 2.446233 4.666340 1.382515 5.325315 14 O 2.208171 4.337807 4.065516 4.096068 1.378938 15 C 4.551749 3.786819 6.088328 2.412235 6.633863 16 H 4.927953 4.141957 6.574955 2.798078 6.700550 17 H 4.667885 4.544452 6.649891 2.613843 7.065940 18 H 5.279271 3.963039 6.235012 3.252019 7.274832 19 C 3.035358 5.386388 5.477405 4.586991 2.417268 20 H 2.890740 5.119359 5.713907 3.955957 2.876651 21 H 4.005710 5.999980 5.971682 5.486809 2.573289 22 H 3.316780 6.063073 5.982674 5.009386 3.232309 11 12 13 14 15 11 O 0.000000 12 O 5.626506 0.000000 13 O 2.262030 5.930912 0.000000 14 O 4.436603 2.265792 5.211328 0.000000 15 C 2.676993 7.138936 1.452481 6.454976 0.000000 16 H 2.874056 7.028807 2.078963 6.595098 1.094192 17 H 2.486559 7.645667 2.102107 6.677000 1.095770 18 H 3.703720 7.802014 2.002900 7.211410 1.094709 19 C 4.568007 2.699746 5.833092 1.454304 6.879914 20 H 3.779991 3.044325 5.207866 2.070225 6.110372 21 H 5.503059 2.407987 6.660948 2.110658 7.706663 22 H 4.860462 3.682185 6.332253 2.008228 7.344382 16 17 18 19 20 16 H 0.000000 17 H 1.801610 0.000000 18 H 1.815309 1.815770 0.000000 19 C 6.857628 7.000800 7.771436 0.000000 20 H 5.986581 6.218678 7.060497 1.094993 0.000000 21 H 7.588514 7.907344 8.583628 1.095791 1.805024 22 H 7.416073 7.317241 8.255877 1.094980 1.814279 21 22 21 H 0.000000 22 H 1.815324 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 0.962888 -2.061531 -0.444758 2 6 0 2.172767 -1.527364 -0.258734 3 6 0 -0.665392 -0.202879 -0.544622 4 6 0 -0.320872 -1.424491 -0.122889 5 1 0 3.093348 -2.068588 -0.505800 6 1 0 0.007170 0.428172 -1.148100 7 1 0 -1.005704 -2.038156 0.480320 8 1 0 0.864847 -3.077253 -0.854714 9 6 0 -1.953630 0.444456 -0.227333 10 6 0 2.434033 -0.193798 0.334056 11 8 0 -2.235320 1.617764 -0.301797 12 8 0 2.892821 0.068836 1.418834 13 8 0 -2.880630 -0.495146 0.183964 14 8 0 2.112746 0.782603 -0.585121 15 6 0 -4.193212 0.004979 0.553697 16 1 0 -4.123212 0.474884 1.539367 17 1 0 -4.552445 0.722204 -0.192797 18 1 0 -4.802008 -0.904602 0.574173 19 6 0 2.297956 2.165421 -0.174619 20 1 0 1.386989 2.485523 0.341795 21 1 0 3.173661 2.266802 0.476242 22 1 0 2.433192 2.689802 -1.126311 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5975647 0.4888626 0.4104191 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 409.8086559626 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\vhp115\AMy work\AAyear 3 transition structures\extension\ex_reacOpt_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000375 0.000016 -0.000224 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224406422692 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9943 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 -0.000020951 0.000210208 -0.000005224 2 6 -0.000082212 0.000099676 -0.000075217 3 6 -0.000116424 0.000062617 -0.000136984 4 6 0.000134918 -0.000094499 -0.000006164 5 1 0.000065743 -0.000062411 -0.000061437 6 1 0.000025162 0.000010814 0.000089051 7 1 -0.000085720 -0.000057491 0.000109346 8 1 0.000007350 -0.000158819 -0.000010653 9 6 0.000144437 0.000079132 0.000049433 10 6 -0.000002616 -0.000174310 0.000113460 11 8 -0.000024130 -0.000034572 0.000034797 12 8 0.000063474 -0.000002951 -0.000018545 13 8 -0.000096023 -0.000023664 -0.000070857 14 8 -0.000018199 0.000166664 0.000001083 15 6 0.000019805 -0.000026670 -0.000011444 16 1 0.000003171 0.000001135 -0.000003042 17 1 -0.000007131 0.000018350 -0.000001760 18 1 -0.000002637 0.000006732 0.000001055 19 6 -0.000023073 -0.000033891 0.000019378 20 1 0.000003252 -0.000000052 -0.000001972 21 1 0.000004543 0.000012817 -0.000020073 22 1 0.000007259 0.000001185 0.000005771 ------------------------------------------------------------------- Cartesian Forces: Max 0.000210208 RMS 0.000070350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000174846 RMS 0.000052203 Search for a local minimum. Step number 9 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -5.93D-06 DEPred=-3.73D-06 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 3.96D-02 DXNew= 5.0454D-01 1.1880D-01 Trust test= 1.59D+00 RLast= 3.96D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 1 0 0 0 Eigenvalues --- 0.00096 0.00469 0.00979 0.00998 0.01156 Eigenvalues --- 0.01942 0.01970 0.02073 0.02080 0.02620 Eigenvalues --- 0.02800 0.03175 0.04171 0.05034 0.05524 Eigenvalues --- 0.10260 0.10273 0.10907 0.10910 0.15967 Eigenvalues --- 0.15971 0.16000 0.16000 0.16001 0.16009 Eigenvalues --- 0.16012 0.16031 0.16095 0.16265 0.21601 Eigenvalues --- 0.21941 0.22329 0.24355 0.24829 0.24951 Eigenvalues --- 0.25007 0.25011 0.25435 0.27568 0.33525 Eigenvalues --- 0.33786 0.33924 0.34137 0.34163 0.34226 Eigenvalues --- 0.34243 0.34278 0.34319 0.34338 0.34619 Eigenvalues --- 0.35107 0.37816 0.37921 0.39593 0.48836 Eigenvalues --- 0.49404 0.57960 0.64090 1.00301 1.02177 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-8.30365095D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.39299 -1.59010 -0.01715 0.26290 -0.04863 Iteration 1 RMS(Cart)= 0.01184777 RMS(Int)= 0.00007225 Iteration 2 RMS(Cart)= 0.00012856 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52386 -0.00003 0.00029 -0.00007 0.00021 2.52407 R2 2.77568 0.00003 0.00060 -0.00003 0.00057 2.77626 R3 2.07815 -0.00015 -0.00108 -0.00003 -0.00111 2.07705 R4 2.07133 -0.00009 -0.00047 -0.00004 -0.00052 2.07081 R5 2.80168 0.00005 0.00025 0.00004 0.00029 2.80197 R6 2.52750 -0.00007 0.00002 -0.00028 -0.00026 2.52724 R7 2.08278 -0.00007 -0.00025 -0.00008 -0.00033 2.08244 R8 2.78968 0.00002 0.00016 -0.00006 0.00010 2.78978 R9 2.07822 -0.00002 -0.00007 -0.00015 -0.00022 2.07800 R10 2.28457 0.00002 0.00007 -0.00002 0.00005 2.28462 R11 2.61258 -0.00010 -0.00036 -0.00012 -0.00048 2.61209 R12 2.28040 -0.00004 0.00026 -0.00015 0.00011 2.28051 R13 2.60582 -0.00010 -0.00052 -0.00003 -0.00054 2.60527 R14 2.74479 0.00001 0.00008 0.00001 0.00009 2.74488 R15 2.74824 0.00002 0.00024 -0.00010 0.00014 2.74838 R16 2.06772 0.00000 0.00001 -0.00003 -0.00002 2.06770 R17 2.07071 -0.00001 0.00002 -0.00005 -0.00003 2.07068 R18 2.06870 0.00000 0.00000 0.00002 0.00002 2.06872 R19 2.06924 0.00000 0.00013 -0.00003 0.00010 2.06934 R20 2.07074 -0.00002 -0.00003 -0.00010 -0.00012 2.07062 R21 2.06921 -0.00001 -0.00003 -0.00002 -0.00005 2.06916 A1 2.19909 -0.00008 -0.00244 0.00032 -0.00212 2.19697 A2 2.09681 0.00008 0.00099 0.00014 0.00112 2.09794 A3 1.98707 0.00001 0.00146 -0.00043 0.00102 1.98809 A4 2.13170 0.00005 0.00041 0.00006 0.00047 2.13216 A5 2.18350 -0.00013 -0.00107 0.00001 -0.00106 2.18244 A6 1.96737 0.00007 0.00069 -0.00004 0.00065 1.96802 A7 2.13935 0.00002 -0.00001 0.00015 0.00014 2.13949 A8 2.16220 -0.00005 -0.00020 -0.00040 -0.00060 2.16159 A9 1.98136 0.00004 0.00024 0.00021 0.00044 1.98180 A10 2.15575 -0.00006 -0.00020 -0.00010 -0.00030 2.15546 A11 2.00693 0.00000 -0.00035 0.00004 -0.00031 2.00662 A12 2.12023 0.00006 0.00051 0.00009 0.00060 2.12083 A13 2.23403 0.00000 -0.00036 0.00029 -0.00007 2.23397 A14 1.92949 -0.00004 -0.00003 -0.00050 -0.00053 1.92896 A15 2.11963 0.00004 0.00039 0.00020 0.00059 2.12021 A16 2.24233 0.00009 -0.00011 0.00010 -0.00001 2.24232 A17 1.90639 -0.00017 -0.00042 -0.00003 -0.00045 1.90594 A18 2.13376 0.00008 0.00057 -0.00007 0.00049 2.13425 A19 2.03493 0.00000 0.00012 -0.00006 0.00005 2.03498 A20 2.04367 -0.00001 -0.00020 -0.00010 -0.00030 2.04337 A21 1.89586 0.00001 0.00019 0.00015 0.00034 1.89620 A22 1.92647 -0.00002 -0.00016 -0.00014 -0.00030 1.92617 A23 1.79387 -0.00001 -0.00007 -0.00007 -0.00015 1.79372 A24 1.93217 0.00001 0.00021 -0.00003 0.00018 1.93235 A25 1.95579 0.00000 -0.00001 0.00005 0.00004 1.95583 A26 1.95441 0.00000 -0.00017 0.00004 -0.00013 1.95428 A27 1.88088 0.00000 0.00008 0.00018 0.00026 1.88114 A28 1.93628 -0.00002 -0.00007 -0.00033 -0.00040 1.93588 A29 1.79851 0.00000 -0.00010 -0.00016 -0.00026 1.79825 A30 1.93658 0.00001 0.00027 0.00005 0.00032 1.93689 A31 1.95266 0.00000 -0.00018 0.00009 -0.00008 1.95258 A32 1.95329 0.00000 -0.00003 0.00015 0.00012 1.95341 D1 3.12167 0.00002 -0.00213 0.00160 -0.00053 3.12113 D2 0.02055 0.00001 -0.00311 0.00064 -0.00247 0.01808 D3 0.00378 0.00000 -0.00266 0.00051 -0.00215 0.00163 D4 -3.09734 -0.00002 -0.00364 -0.00044 -0.00409 -3.10142 D5 0.91263 0.00000 0.00783 0.00104 0.00887 0.92150 D6 -2.25344 0.00002 0.00595 0.00258 0.00853 -2.24491 D7 -2.25138 0.00002 0.00833 0.00207 0.01040 -2.24098 D8 0.86574 0.00005 0.00645 0.00361 0.01006 0.87580 D9 1.88650 -0.00003 -0.00415 0.00046 -0.00369 1.88281 D10 -1.29533 -0.00005 -0.00305 0.00043 -0.00262 -1.29795 D11 -1.21794 -0.00005 -0.00504 -0.00042 -0.00547 -1.22340 D12 1.88342 -0.00006 -0.00394 -0.00045 -0.00440 1.87902 D13 -0.02815 -0.00008 -0.00032 -0.00075 -0.00107 -0.02922 D14 3.13946 -0.00010 0.00169 -0.00238 -0.00070 3.13876 D15 3.14038 -0.00007 -0.00172 0.00160 -0.00011 3.14027 D16 0.02480 -0.00009 0.00030 -0.00003 0.00026 0.02507 D17 2.82978 -0.00004 -0.01483 -0.01222 -0.02705 2.80274 D18 -0.32127 -0.00008 -0.01560 -0.01268 -0.02827 -0.34954 D19 -0.28705 -0.00002 -0.01610 -0.01006 -0.02616 -0.31321 D20 2.84508 -0.00006 -0.01687 -0.01052 -0.02739 2.81769 D21 3.12285 0.00006 0.00195 0.00039 0.00234 3.12520 D22 -0.02748 0.00002 0.00123 -0.00003 0.00120 -0.02627 D23 3.13555 0.00002 -0.00144 -0.00028 -0.00172 3.13383 D24 -0.04329 0.00001 -0.00044 -0.00030 -0.00075 -0.04404 D25 -1.32068 0.00001 0.00244 0.00199 0.00443 -1.31625 D26 0.80072 0.00002 0.00273 0.00195 0.00468 0.80540 D27 2.88782 0.00000 0.00241 0.00190 0.00431 2.89213 D28 -1.50882 0.00001 0.00408 0.00302 0.00710 -1.50172 D29 0.61442 0.00001 0.00442 0.00300 0.00742 0.62183 D30 2.70754 0.00001 0.00429 0.00292 0.00721 2.71475 Item Value Threshold Converged? Maximum Force 0.000175 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.058258 0.001800 NO RMS Displacement 0.011849 0.001200 NO Predicted change in Energy=-3.478070D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.875294 0.224821 0.069899 2 6 0 -2.116883 -0.215888 0.289625 3 6 0 0.537613 -1.741632 -0.432495 4 6 0 0.354135 -0.570841 0.187272 5 1 0 -2.991989 0.437837 0.202051 6 1 0 -0.238545 -2.209132 -1.059702 7 1 0 1.140124 -0.121448 0.811334 8 1 0 -0.702018 1.274153 -0.207508 9 6 0 1.770104 -2.546643 -0.321345 10 6 0 -2.469109 -1.591973 0.714885 11 8 0 1.915257 -3.722514 -0.561906 12 8 0 -2.864700 -1.967032 1.791539 13 8 0 2.824846 -1.761546 0.105020 14 8 0 -2.325822 -2.448212 -0.356097 15 6 0 4.102997 -2.428960 0.280314 16 1 0 4.067091 -3.016797 1.202479 17 1 0 4.318893 -3.071389 -0.580703 18 1 0 4.805010 -1.592135 0.353218 19 6 0 -2.620056 -3.853504 -0.124135 20 1 0 -1.710891 -4.326217 0.261982 21 1 0 -3.451296 -3.968022 0.580521 22 1 0 -2.877663 -4.220019 -1.123250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335683 0.000000 3 C 2.472983 3.145744 0.000000 4 C 1.469133 2.498479 1.337358 0.000000 5 H 2.131487 1.095826 4.196525 3.494881 0.000000 6 H 2.757821 3.053172 1.101982 2.142477 4.022427 7 H 2.175210 3.299878 2.129583 1.099630 4.214070 8 H 1.099125 2.114049 3.268373 2.162248 2.472070 9 C 3.851262 4.573224 1.476290 2.483436 5.644342 10 C 2.501399 1.482741 3.221685 3.048244 2.157899 11 O 4.875224 5.411071 2.416307 3.596027 6.478673 12 O 3.424325 2.425177 4.070979 3.857968 2.885493 13 O 4.199753 5.181103 2.349628 2.743894 6.219507 14 O 3.070930 2.333214 2.950314 3.316917 3.014065 15 C 5.645371 6.601870 3.700335 4.185120 7.652678 16 H 6.018139 6.849813 4.093459 4.560635 7.922498 17 H 6.186102 7.094404 4.011022 4.749929 8.147169 18 H 5.970549 7.057670 4.341701 4.569559 8.058339 19 C 4.440110 3.695488 3.811294 4.440570 4.319761 20 H 4.631098 4.130424 3.495446 4.286345 4.933661 21 H 4.947369 3.992968 4.679146 5.116326 4.445874 22 H 5.018934 4.313707 4.275939 5.047622 4.844080 6 7 8 9 10 6 H 0.000000 7 H 3.124088 0.000000 8 H 3.615843 2.525713 0.000000 9 C 2.166508 2.749801 4.552233 0.000000 10 C 2.916413 3.898501 3.491145 4.467225 0.000000 11 O 2.678990 3.931195 5.651761 1.208971 5.039054 12 O 3.883926 4.517256 4.379345 5.126562 1.206791 13 O 3.307759 2.455013 4.663895 1.382261 5.331665 14 O 2.215614 4.334687 4.063843 4.097256 1.378651 15 C 4.548951 3.792784 6.085983 2.412102 6.639427 16 H 4.930343 4.135599 6.568464 2.796289 6.707443 17 H 4.662956 4.554612 6.650756 2.615138 7.067120 18 H 5.273943 3.975447 6.233568 3.252195 7.283105 19 C 3.041519 5.379805 5.475279 4.584789 2.416870 20 H 2.897705 5.109809 5.709850 3.952781 2.873344 21 H 4.013203 5.994210 5.971593 5.486046 2.574560 22 H 3.318532 6.056692 5.979795 5.004496 3.232999 11 12 13 14 15 11 O 0.000000 12 O 5.609671 0.000000 13 O 2.262198 5.937804 0.000000 14 O 4.433165 2.265891 5.216658 0.000000 15 C 2.677466 7.144648 1.452529 6.460272 0.000000 16 H 2.870798 7.035534 2.079242 6.604679 1.094180 17 H 2.490338 7.645335 2.101923 6.677651 1.095754 18 H 3.704948 7.812412 2.002836 7.216977 1.094721 19 C 4.558275 2.699710 5.837445 1.454381 6.884211 20 H 3.767253 3.039174 5.212972 2.070522 6.115653 21 H 5.492295 2.411353 6.669678 2.110395 7.715322 22 H 4.851258 3.684035 6.330193 2.008072 7.342173 16 17 18 19 20 16 H 0.000000 17 H 1.801700 0.000000 18 H 1.815333 1.815685 0.000000 19 C 6.868619 6.997797 7.776456 0.000000 20 H 5.998682 6.216349 7.066859 1.095046 0.000000 21 H 7.603802 7.907479 8.594364 1.095725 1.805209 22 H 7.422019 7.307812 8.252830 1.094954 1.814250 21 22 21 H 0.000000 22 H 1.815321 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 0.962185 -2.062943 -0.439019 2 6 0 2.172852 -1.529073 -0.256490 3 6 0 -0.666122 -0.204546 -0.542078 4 6 0 -0.319221 -1.422696 -0.112780 5 1 0 3.092632 -2.070353 -0.505198 6 1 0 0.002522 0.421475 -1.154759 7 1 0 -0.999570 -2.031475 0.500163 8 1 0 0.861461 -3.077572 -0.849457 9 6 0 -1.952000 0.445432 -0.220400 10 6 0 2.434537 -0.193776 0.332597 11 8 0 -2.226403 1.621448 -0.277864 12 8 0 2.891484 0.071807 1.417498 13 8 0 -2.886117 -0.495461 0.170483 14 8 0 2.114852 0.779442 -0.590077 15 6 0 -4.198677 0.005531 0.539311 16 1 0 -4.132191 0.464176 1.530499 17 1 0 -4.551296 0.732195 -0.201159 18 1 0 -4.810901 -0.901963 0.546400 19 6 0 2.298526 2.163545 -0.182960 20 1 0 1.389178 2.482660 0.337018 21 1 0 3.177103 2.267897 0.463437 22 1 0 2.428051 2.686232 -1.136347 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6003951 0.4889035 0.4102196 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 409.8228956475 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\vhp115\AMy work\AAyear 3 transition structures\extension\ex_reacOpt_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000285 0.000123 0.000231 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) = -0.224412643948 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 0.9943 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 -0.000164366 -0.000279424 0.000048479 2 6 0.000060767 0.000103310 -0.000195203 3 6 -0.000105284 0.000041668 -0.000120101 4 6 0.000105997 0.000169471 -0.000046129 5 1 -0.000004628 -0.000012694 -0.000059230 6 1 -0.000010142 -0.000022391 0.000096068 7 1 -0.000053987 -0.000055338 0.000100911 8 1 0.000072706 0.000053213 0.000045984 9 6 0.000045811 -0.000072335 -0.000046961 10 6 0.000026356 0.000015207 0.000378019 11 8 0.000010353 0.000030767 0.000052934 12 8 0.000060467 -0.000003742 -0.000125314 13 8 -0.000038936 0.000024144 -0.000031715 14 8 -0.000003397 0.000041286 -0.000091292 15 6 0.000012030 -0.000018756 -0.000006143 16 1 0.000006877 -0.000007876 -0.000007500 17 1 -0.000011707 0.000010186 0.000011260 18 1 -0.000003867 0.000009129 0.000004846 19 6 0.000004548 -0.000016825 -0.000009031 20 1 -0.000017399 -0.000004826 0.000005739 21 1 0.000007452 -0.000002405 -0.000003942 22 1 0.000000351 -0.000001769 -0.000001678 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378019 RMS 0.000083568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000180591 RMS 0.000055696 Search for a local minimum. Step number 10 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -6.22D-06 DEPred=-3.48D-06 R= 1.79D+00 TightC=F SS= 1.41D+00 RLast= 6.06D-02 DXNew= 5.0454D-01 1.8168D-01 Trust test= 1.79D+00 RLast= 6.06D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 1 1 0 0 0 Eigenvalues --- 0.00087 0.00334 0.00979 0.00998 0.01185 Eigenvalues --- 0.01838 0.01955 0.02070 0.02080 0.02388 Eigenvalues --- 0.02813 0.03206 0.04250 0.05051 0.05465 Eigenvalues --- 0.10264 0.10275 0.10907 0.10914 0.15971 Eigenvalues --- 0.15975 0.16000 0.16000 0.16002 0.16010 Eigenvalues --- 0.16011 0.16028 0.16085 0.16324 0.21790 Eigenvalues --- 0.21954 0.22861 0.24487 0.24593 0.24922 Eigenvalues --- 0.25007 0.25017 0.26050 0.26745 0.33456 Eigenvalues --- 0.33788 0.34120 0.34141 0.34212 0.34240 Eigenvalues --- 0.34250 0.34277 0.34320 0.34575 0.34744 Eigenvalues --- 0.35123 0.37842 0.37924 0.40377 0.48719 Eigenvalues --- 0.49962 0.58143 0.65071 1.00382 1.02863 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-6.11093493D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.97815 -1.46994 0.27846 0.23352 -0.02018 Iteration 1 RMS(Cart)= 0.01018984 RMS(Int)= 0.00004528 Iteration 2 RMS(Cart)= 0.00007506 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52407 -0.00018 0.00001 -0.00025 -0.00024 2.52384 R2 2.77626 -0.00009 0.00025 -0.00011 0.00014 2.77640 R3 2.07705 0.00005 -0.00061 0.00030 -0.00031 2.07674 R4 2.07081 0.00000 -0.00033 0.00003 -0.00030 2.07051 R5 2.80197 0.00000 0.00027 -0.00007 0.00021 2.80218 R6 2.52724 0.00001 -0.00018 0.00017 -0.00001 2.52723 R7 2.08244 -0.00004 -0.00029 0.00001 -0.00028 2.08217 R8 2.78978 0.00003 0.00006 0.00018 0.00024 2.79002 R9 2.07800 0.00000 -0.00015 -0.00002 -0.00017 2.07783 R10 2.28462 -0.00004 0.00003 -0.00005 -0.00003 2.28460 R11 2.61209 -0.00003 -0.00035 0.00008 -0.00027 2.61182 R12 2.28051 -0.00013 -0.00008 -0.00006 -0.00014 2.28036 R13 2.60527 0.00007 -0.00028 0.00027 -0.00002 2.60526 R14 2.74488 0.00001 0.00007 0.00004 0.00011 2.74499 R15 2.74838 0.00002 0.00007 0.00008 0.00015 2.74853 R16 2.06770 0.00000 -0.00002 0.00000 -0.00002 2.06768 R17 2.07068 -0.00002 -0.00006 -0.00002 -0.00008 2.07060 R18 2.06872 0.00000 0.00003 0.00000 0.00003 2.06875 R19 2.06934 -0.00001 0.00002 -0.00001 0.00001 2.06935 R20 2.07062 -0.00001 -0.00012 0.00003 -0.00009 2.07053 R21 2.06916 0.00000 -0.00003 0.00002 -0.00002 2.06915 A1 2.19697 0.00002 -0.00084 -0.00008 -0.00092 2.19605 A2 2.09794 0.00005 0.00079 0.00019 0.00098 2.09891 A3 1.98809 -0.00007 0.00008 -0.00012 -0.00005 1.98805 A4 2.13216 0.00008 0.00045 0.00030 0.00075 2.13291 A5 2.18244 -0.00016 -0.00096 -0.00061 -0.00157 2.18087 A6 1.96802 0.00009 0.00054 0.00029 0.00083 1.96886 A7 2.13949 0.00001 0.00014 0.00002 0.00016 2.13965 A8 2.16159 -0.00004 -0.00049 -0.00009 -0.00057 2.16102 A9 1.98180 0.00003 0.00032 0.00007 0.00039 1.98219 A10 2.15546 -0.00013 -0.00045 -0.00047 -0.00093 2.15453 A11 2.00662 0.00006 -0.00005 0.00022 0.00018 2.00680 A12 2.12083 0.00008 0.00052 0.00024 0.00076 2.12159 A13 2.23397 0.00007 0.00008 0.00026 0.00035 2.23431 A14 1.92896 -0.00007 -0.00044 -0.00027 -0.00072 1.92824 A15 2.12021 0.00001 0.00035 0.00001 0.00036 2.12058 A16 2.24232 0.00014 0.00047 0.00026 0.00073 2.24305 A17 1.90594 -0.00017 -0.00087 -0.00026 -0.00113 1.90481 A18 2.13425 0.00004 0.00040 0.00001 0.00041 2.13466 A19 2.03498 -0.00001 0.00001 0.00004 0.00005 2.03504 A20 2.04337 0.00003 -0.00010 0.00014 0.00005 2.04342 A21 1.89620 0.00002 0.00025 0.00010 0.00034 1.89654 A22 1.92617 -0.00002 -0.00023 -0.00004 -0.00027 1.92590 A23 1.79372 -0.00001 -0.00013 -0.00002 -0.00015 1.79357 A24 1.93235 0.00000 0.00010 -0.00007 0.00002 1.93238 A25 1.95583 0.00000 0.00004 0.00001 0.00004 1.95588 A26 1.95428 0.00001 -0.00003 0.00004 0.00001 1.95429 A27 1.88114 0.00002 0.00018 0.00014 0.00032 1.88146 A28 1.93588 0.00000 -0.00031 0.00011 -0.00021 1.93568 A29 1.79825 0.00000 -0.00013 -0.00003 -0.00016 1.79809 A30 1.93689 -0.00001 0.00017 -0.00014 0.00002 1.93692 A31 1.95258 0.00000 0.00000 -0.00004 -0.00004 1.95254 A32 1.95341 0.00000 0.00006 -0.00001 0.00005 1.95346 D1 3.12113 0.00003 0.00159 -0.00033 0.00125 3.12239 D2 0.01808 0.00004 0.00027 0.00061 0.00088 0.01896 D3 0.00163 0.00003 -0.00021 0.00084 0.00063 0.00227 D4 -3.10142 0.00005 -0.00152 0.00178 0.00026 -3.10116 D5 0.92150 -0.00004 0.00329 0.00048 0.00376 0.92526 D6 -2.24491 0.00002 0.00429 0.00019 0.00448 -2.24043 D7 -2.24098 -0.00004 0.00499 -0.00063 0.00436 -2.23662 D8 0.87580 0.00001 0.00600 -0.00091 0.00508 0.88088 D9 1.88281 -0.00002 -0.00504 -0.00225 -0.00728 1.87553 D10 -1.29795 -0.00005 -0.00491 -0.00196 -0.00687 -1.30482 D11 -1.22340 -0.00001 -0.00625 -0.00138 -0.00763 -1.23103 D12 1.87902 -0.00004 -0.00612 -0.00110 -0.00722 1.87180 D13 -0.02922 -0.00006 -0.00317 0.00018 -0.00299 -0.03221 D14 3.13876 -0.00012 -0.00423 0.00049 -0.00375 3.13502 D15 3.14027 -0.00003 -0.00196 0.00004 -0.00191 3.13836 D16 0.02507 -0.00008 -0.00302 0.00035 -0.00267 0.02240 D17 2.80274 -0.00005 -0.01415 -0.00510 -0.01925 2.78348 D18 -0.34954 -0.00004 -0.01504 -0.00476 -0.01980 -0.36935 D19 -0.31321 -0.00001 -0.01304 -0.00522 -0.01826 -0.33147 D20 2.81769 -0.00001 -0.01393 -0.00488 -0.01881 2.79888 D21 3.12520 0.00002 0.00267 -0.00076 0.00191 3.12711 D22 -0.02627 0.00002 0.00185 -0.00044 0.00140 -0.02487 D23 3.13383 0.00003 0.00047 -0.00063 -0.00016 3.13367 D24 -0.04404 0.00001 0.00060 -0.00036 0.00024 -0.04380 D25 -1.31625 0.00001 0.00236 0.00134 0.00370 -1.31255 D26 0.80540 0.00001 0.00250 0.00129 0.00378 0.80918 D27 2.89213 0.00000 0.00228 0.00130 0.00358 2.89571 D28 -1.50172 0.00001 0.00342 0.00149 0.00491 -1.49681 D29 0.62183 0.00001 0.00355 0.00147 0.00502 0.62686 D30 2.71475 0.00000 0.00340 0.00149 0.00489 2.71964 Item Value Threshold Converged? Maximum Force 0.000181 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.049063 0.001800 NO RMS Displacement 0.010184 0.001200 NO Predicted change in Energy=-1.481455D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.874597 0.223799 0.072409 2 6 0 -2.117234 -0.215973 0.287276 3 6 0 0.538164 -1.743082 -0.425989 4 6 0 0.353187 -0.573623 0.195832 5 1 0 -2.992037 0.437199 0.194674 6 1 0 -0.235895 -2.208820 -1.056831 7 1 0 1.135441 -0.127141 0.826480 8 1 0 -0.698566 1.272336 -0.205615 9 6 0 1.769790 -2.549099 -0.310950 10 6 0 -2.469740 -1.591915 0.713147 11 8 0 1.911576 -3.728444 -0.535943 12 8 0 -2.862771 -1.967673 1.790409 13 8 0 2.828048 -1.759517 0.097577 14 8 0 -2.329325 -2.446887 -0.359215 15 6 0 4.106988 -2.425659 0.272433 16 1 0 4.076277 -3.004566 1.200401 17 1 0 4.317779 -3.076369 -0.583564 18 1 0 4.809532 -1.588289 0.333199 19 6 0 -2.623743 -3.852407 -0.128383 20 1 0 -1.715563 -4.325285 0.259866 21 1 0 -3.456747 -3.967143 0.574078 22 1 0 -2.878761 -4.218536 -1.128292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335557 0.000000 3 C 2.472431 3.145146 0.000000 4 C 1.469207 2.497850 1.337352 0.000000 5 H 2.131676 1.095669 4.195375 3.494608 0.000000 6 H 2.756947 3.052458 1.101835 2.142440 4.020448 7 H 2.175324 3.298261 2.129949 1.099539 4.213518 8 H 1.098961 2.114385 3.266621 2.162153 2.473398 9 C 3.850807 4.572779 1.476415 2.483163 5.643459 10 C 2.500368 1.482849 3.219933 3.045234 2.158451 11 O 4.873713 5.407999 2.416612 3.594018 6.475478 12 O 3.421536 2.425631 4.065614 3.850771 2.889029 13 O 4.200447 5.184045 2.349034 2.746077 6.221606 14 O 3.071660 2.332361 2.953353 3.318594 3.010636 15 C 5.645868 6.604836 3.700028 4.186517 7.654943 16 H 6.017131 6.853439 4.093255 4.558514 7.925800 17 H 6.187260 7.095746 4.010982 4.752809 8.147652 18 H 5.971683 7.061547 4.341073 4.572464 8.061407 19 C 4.440189 3.694993 3.812542 4.440456 4.317491 20 H 4.629960 4.128987 3.495348 4.284717 4.931013 21 H 4.948046 3.993473 4.680374 5.116116 4.445012 22 H 5.019232 4.313266 4.277438 5.048186 4.841378 6 7 8 9 10 6 H 0.000000 7 H 3.124230 0.000000 8 H 3.613458 2.527318 0.000000 9 C 2.166772 2.749914 4.550521 0.000000 10 C 2.916069 3.893037 3.490718 4.465265 0.000000 11 O 2.681831 3.927845 5.650642 1.208958 5.031989 12 O 3.881418 4.505820 4.377848 5.119999 1.206716 13 O 3.304887 2.461883 4.660586 1.382116 5.336063 14 O 2.219413 4.334939 4.063937 4.100674 1.378642 15 C 4.546932 3.797399 6.082519 2.412066 6.643997 16 H 4.931850 4.131333 6.562614 2.794909 6.714413 17 H 4.659675 4.562176 6.649646 2.616215 7.067919 18 H 5.270064 3.984623 6.229979 3.252402 7.289182 19 C 3.043881 5.377809 5.474967 4.586401 2.416963 20 H 2.898713 5.106240 5.708268 3.953272 2.871508 21 H 4.015651 5.991454 5.972238 5.487333 2.575894 22 H 3.320965 6.055945 5.979487 5.006405 3.233780 11 12 13 14 15 11 O 0.000000 12 O 5.595232 0.000000 13 O 2.262287 5.940911 0.000000 14 O 4.433832 2.266075 5.222991 0.000000 15 C 2.677788 7.147834 1.452586 6.467268 0.000000 16 H 2.867895 7.040855 2.079530 6.616279 1.094168 17 H 2.493447 7.643641 2.101750 6.680612 1.095713 18 H 3.705917 7.818672 2.002777 7.223566 1.094737 19 C 4.555282 2.700207 5.844080 1.454459 6.891951 20 H 3.761073 3.035949 5.220528 2.070832 6.124609 21 H 5.487078 2.414570 6.678272 2.110283 7.725105 22 H 4.851639 3.685846 6.333814 2.008009 7.346912 16 17 18 19 20 16 H 0.000000 17 H 1.801669 0.000000 18 H 1.815363 1.815671 0.000000 19 C 6.882933 6.999582 7.784141 0.000000 20 H 6.014509 6.218712 7.076256 1.095053 0.000000 21 H 7.620059 7.910555 8.605135 1.095679 1.805192 22 H 7.434319 7.306946 8.256150 1.094945 1.814224 21 22 21 H 0.000000 22 H 1.815305 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 0.960373 -2.063749 -0.434570 2 6 0 2.171897 -1.530609 -0.256569 3 6 0 -0.666139 -0.204512 -0.537574 4 6 0 -0.318902 -1.421148 -0.104289 5 1 0 3.090750 -2.071626 -0.508563 6 1 0 0.001254 0.418819 -1.154086 7 1 0 -0.996203 -2.026320 0.515401 8 1 0 0.856512 -3.078254 -0.844091 9 6 0 -1.950776 0.447285 -0.214049 10 6 0 2.434243 -0.194927 0.331624 11 8 0 -2.219910 1.625098 -0.257682 12 8 0 2.887776 0.072084 1.417522 13 8 0 -2.890590 -0.494894 0.159173 14 8 0 2.118925 0.776553 -0.594364 15 6 0 -4.203878 0.006156 0.525546 16 1 0 -4.141847 0.455908 1.521075 17 1 0 -4.550548 0.740124 -0.210455 18 1 0 -4.818291 -0.899895 0.521193 19 6 0 2.303178 2.161450 -0.189933 20 1 0 1.394699 2.481807 0.330814 21 1 0 3.182733 2.266738 0.454901 22 1 0 2.431358 2.682291 -1.144500 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6027920 0.4888163 0.4099851 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 409.8239844036 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\vhp115\AMy work\AAyear 3 transition structures\extension\ex_reacOpt_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000057 0.000193 0.000393 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224415973785 A.U. after 11 cycles NFock= 10 Conv=0.36D-08 -V/T= 0.9943 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 -0.000048077 -0.000267664 0.000072984 2 6 -0.000021048 0.000063040 -0.000103752 3 6 0.000000932 0.000029039 -0.000020951 4 6 0.000086349 0.000130840 -0.000044952 5 1 -0.000027172 0.000000911 -0.000046920 6 1 -0.000005897 -0.000012238 0.000024969 7 1 -0.000008546 -0.000031565 0.000007386 8 1 0.000050951 0.000109336 0.000030742 9 6 -0.000063691 -0.000116904 -0.000034979 10 6 -0.000017384 0.000047266 0.000286075 11 8 0.000015709 0.000060993 0.000033573 12 8 0.000046531 -0.000010396 -0.000118618 13 8 0.000020726 0.000042886 -0.000014788 14 8 -0.000024929 -0.000078444 -0.000077032 15 6 -0.000010911 -0.000000238 0.000001990 16 1 0.000003839 -0.000009633 -0.000005843 17 1 -0.000007947 0.000002967 0.000008526 18 1 -0.000005589 0.000003769 0.000005300 19 6 0.000023008 0.000033680 -0.000012573 20 1 -0.000014210 -0.000003860 0.000010359 21 1 0.000008877 0.000003110 0.000001662 22 1 -0.000001522 0.000003104 -0.000003156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000286075 RMS 0.000065760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000117811 RMS 0.000035192 Search for a local minimum. Step number 11 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -3.33D-06 DEPred=-1.48D-06 R= 2.25D+00 TightC=F SS= 1.41D+00 RLast= 4.37D-02 DXNew= 5.0454D-01 1.3101D-01 Trust test= 2.25D+00 RLast= 4.37D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 1 1 1 0 0 0 Eigenvalues --- 0.00086 0.00276 0.00979 0.01000 0.01148 Eigenvalues --- 0.01821 0.01954 0.02067 0.02082 0.02301 Eigenvalues --- 0.02879 0.03256 0.03808 0.05068 0.05261 Eigenvalues --- 0.10266 0.10281 0.10907 0.10916 0.15967 Eigenvalues --- 0.15992 0.15998 0.16000 0.16002 0.16006 Eigenvalues --- 0.16022 0.16026 0.16058 0.16197 0.21722 Eigenvalues --- 0.21927 0.22222 0.24268 0.24519 0.24904 Eigenvalues --- 0.25013 0.25073 0.25414 0.26521 0.33470 Eigenvalues --- 0.33794 0.34129 0.34146 0.34219 0.34242 Eigenvalues --- 0.34251 0.34278 0.34320 0.34582 0.34885 Eigenvalues --- 0.35537 0.37892 0.37926 0.39324 0.48798 Eigenvalues --- 0.50162 0.58127 0.63353 1.00418 1.02409 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.41205687D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.55368 -0.59764 -0.26195 0.38403 -0.07812 Iteration 1 RMS(Cart)= 0.00483671 RMS(Int)= 0.00001043 Iteration 2 RMS(Cart)= 0.00001598 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52384 0.00000 -0.00018 0.00019 0.00001 2.52385 R2 2.77640 -0.00004 -0.00005 0.00011 0.00005 2.77645 R3 2.07674 0.00010 0.00008 0.00018 0.00026 2.07699 R4 2.07051 0.00003 -0.00006 0.00001 -0.00005 2.07047 R5 2.80218 0.00003 0.00007 0.00014 0.00021 2.80239 R6 2.52723 -0.00001 0.00000 0.00000 0.00000 2.52723 R7 2.08217 0.00000 -0.00009 -0.00001 -0.00010 2.08206 R8 2.79002 -0.00003 0.00009 -0.00012 -0.00003 2.78999 R9 2.07783 -0.00001 -0.00007 -0.00007 -0.00014 2.07769 R10 2.28460 -0.00006 -0.00003 -0.00006 -0.00009 2.28451 R11 2.61182 0.00002 -0.00006 0.00004 -0.00002 2.61180 R12 2.28036 -0.00012 -0.00014 -0.00005 -0.00019 2.28017 R13 2.60526 0.00009 0.00012 0.00009 0.00021 2.60547 R14 2.74499 -0.00002 0.00004 -0.00005 -0.00001 2.74498 R15 2.74853 -0.00004 0.00003 -0.00015 -0.00012 2.74841 R16 2.06768 0.00000 -0.00001 0.00001 -0.00001 2.06767 R17 2.07060 -0.00001 -0.00005 -0.00001 -0.00005 2.07054 R18 2.06875 0.00000 0.00002 -0.00001 0.00001 2.06876 R19 2.06935 -0.00001 -0.00002 0.00001 -0.00001 2.06934 R20 2.07053 -0.00001 -0.00004 -0.00001 -0.00005 2.07049 R21 2.06915 0.00000 0.00000 0.00000 0.00000 2.06914 A1 2.19605 0.00009 0.00013 0.00005 0.00018 2.19623 A2 2.09891 -0.00001 0.00027 0.00000 0.00026 2.09918 A3 1.98805 -0.00007 -0.00040 -0.00004 -0.00044 1.98761 A4 2.13291 0.00004 0.00029 0.00017 0.00046 2.13337 A5 2.18087 -0.00006 -0.00057 -0.00030 -0.00087 2.18000 A6 1.96886 0.00003 0.00027 0.00014 0.00042 1.96928 A7 2.13965 0.00001 0.00009 0.00003 0.00012 2.13978 A8 2.16102 -0.00002 -0.00025 -0.00006 -0.00031 2.16071 A9 1.98219 0.00001 0.00014 0.00003 0.00017 1.98236 A10 2.15453 -0.00007 -0.00043 -0.00021 -0.00065 2.15388 A11 2.00680 0.00005 0.00017 0.00023 0.00040 2.00721 A12 2.12159 0.00002 0.00028 -0.00001 0.00027 2.12186 A13 2.23431 0.00006 0.00026 0.00015 0.00040 2.23472 A14 1.92824 -0.00006 -0.00035 -0.00018 -0.00053 1.92771 A15 2.12058 0.00000 0.00009 0.00003 0.00013 2.12071 A16 2.24305 0.00008 0.00044 0.00019 0.00064 2.24369 A17 1.90481 -0.00005 -0.00054 -0.00007 -0.00061 1.90420 A18 2.13466 -0.00003 0.00009 -0.00011 -0.00002 2.13465 A19 2.03504 -0.00002 0.00000 -0.00007 -0.00007 2.03497 A20 2.04342 -0.00001 0.00009 -0.00016 -0.00007 2.04335 A21 1.89654 0.00001 0.00013 0.00006 0.00019 1.89673 A22 1.92590 -0.00001 -0.00010 -0.00005 -0.00015 1.92575 A23 1.79357 -0.00001 -0.00007 -0.00003 -0.00009 1.79348 A24 1.93238 -0.00001 -0.00003 -0.00003 -0.00006 1.93231 A25 1.95588 0.00000 0.00002 0.00001 0.00004 1.95592 A26 1.95429 0.00001 0.00005 0.00003 0.00008 1.95436 A27 1.88146 0.00002 0.00014 0.00009 0.00023 1.88169 A28 1.93568 -0.00001 -0.00007 -0.00009 -0.00016 1.93552 A29 1.79809 0.00000 -0.00005 -0.00003 -0.00007 1.79802 A30 1.93692 -0.00001 -0.00005 -0.00005 -0.00011 1.93681 A31 1.95254 0.00001 0.00002 0.00005 0.00007 1.95261 A32 1.95346 0.00000 0.00002 0.00003 0.00005 1.95351 D1 3.12239 0.00003 0.00098 0.00098 0.00195 3.12434 D2 0.01896 0.00004 0.00126 0.00049 0.00175 0.02071 D3 0.00227 0.00003 0.00101 0.00035 0.00136 0.00362 D4 -3.10116 0.00004 0.00129 -0.00014 0.00115 -3.10001 D5 0.92526 -0.00004 0.00036 -0.00157 -0.00121 0.92405 D6 -2.24043 0.00000 0.00118 -0.00143 -0.00025 -2.24068 D7 -2.23662 -0.00004 0.00034 -0.00097 -0.00063 -2.23725 D8 0.88088 -0.00001 0.00115 -0.00083 0.00032 0.88120 D9 1.87553 -0.00001 -0.00372 -0.00174 -0.00545 1.87007 D10 -1.30482 -0.00003 -0.00371 -0.00153 -0.00524 -1.31006 D11 -1.23103 -0.00001 -0.00346 -0.00219 -0.00565 -1.23668 D12 1.87180 -0.00002 -0.00346 -0.00198 -0.00543 1.86637 D13 -0.03221 0.00000 -0.00160 0.00063 -0.00096 -0.03317 D14 3.13502 -0.00004 -0.00247 0.00048 -0.00198 3.13303 D15 3.13836 0.00002 -0.00078 0.00080 0.00002 3.13838 D16 0.02240 -0.00001 -0.00165 0.00065 -0.00100 0.02140 D17 2.78348 -0.00003 -0.00603 -0.00187 -0.00789 2.77559 D18 -0.36935 -0.00002 -0.00597 -0.00190 -0.00787 -0.37722 D19 -0.33147 0.00000 -0.00527 -0.00172 -0.00699 -0.33846 D20 2.79888 0.00001 -0.00521 -0.00175 -0.00697 2.79192 D21 3.12711 -0.00001 0.00055 -0.00030 0.00025 3.12735 D22 -0.02487 0.00000 0.00060 -0.00033 0.00027 -0.02460 D23 3.13367 0.00001 0.00032 -0.00043 -0.00010 3.13357 D24 -0.04380 0.00000 0.00034 -0.00023 0.00011 -0.04369 D25 -1.31255 0.00001 0.00128 0.00097 0.00225 -1.31030 D26 0.80918 0.00000 0.00126 0.00094 0.00220 0.81138 D27 2.89571 0.00001 0.00123 0.00094 0.00217 2.89788 D28 -1.49681 0.00001 0.00143 0.00069 0.00212 -1.49468 D29 0.62686 0.00000 0.00141 0.00063 0.00204 0.62890 D30 2.71964 0.00000 0.00137 0.00061 0.00198 2.72162 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.023954 0.001800 NO RMS Displacement 0.004835 0.001200 NO Predicted change in Energy=-6.013964D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.874014 0.223373 0.073897 2 6 0 -2.117149 -0.216337 0.286020 3 6 0 0.538417 -1.743746 -0.422473 4 6 0 0.353559 -0.574146 0.199113 5 1 0 -2.992082 0.436203 0.190525 6 1 0 -0.235525 -2.209560 -1.053307 7 1 0 1.134905 -0.128368 0.831255 8 1 0 -0.696996 1.272013 -0.203649 9 6 0 1.769602 -2.550191 -0.305921 10 6 0 -2.469357 -1.592338 0.712327 11 8 0 1.909984 -3.731090 -0.523267 12 8 0 -2.859644 -1.968988 1.790163 13 8 0 2.829475 -1.758353 0.093931 14 8 0 -2.331923 -2.446421 -0.361274 15 6 0 4.108660 -2.423931 0.269081 16 1 0 4.080075 -2.998560 1.199769 17 1 0 4.317272 -3.078648 -0.584354 18 1 0 4.811435 -1.586366 0.324300 19 6 0 -2.626221 -3.851980 -0.130919 20 1 0 -1.717981 -4.325250 0.256689 21 1 0 -3.458822 -3.966842 0.571961 22 1 0 -2.881866 -4.217564 -1.130867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335562 0.000000 3 C 2.472024 3.144356 0.000000 4 C 1.469235 2.497995 1.337351 0.000000 5 H 2.131927 1.095644 4.194326 3.494881 0.000000 6 H 2.756341 3.050777 1.101781 2.142465 4.018182 7 H 2.175561 3.298617 2.130042 1.099464 4.214415 8 H 1.099097 2.114662 3.266333 2.161986 2.474141 9 C 3.850405 4.572100 1.476399 2.482940 5.642574 10 C 2.499904 1.482959 3.218292 3.044497 2.158819 11 O 4.872886 5.406129 2.416793 3.593130 6.473490 12 O 3.419758 2.426011 4.061196 3.847298 2.891596 13 O 4.200412 5.184959 2.348580 2.746555 6.222213 14 O 3.072893 2.332036 2.955732 3.321334 3.008291 15 C 5.645649 6.605638 3.699667 4.186572 7.655526 16 H 6.015932 6.854290 4.092623 4.556974 7.926637 17 H 6.187575 7.095925 4.010974 4.753669 8.147470 18 H 5.971783 7.062841 4.340636 4.573065 8.062479 19 C 4.440797 3.694711 3.813737 4.442095 4.315750 20 H 4.629866 4.128360 3.495247 4.285484 4.929416 21 H 4.948454 3.993511 4.680702 5.116996 4.444113 22 H 5.020443 4.313024 4.280180 5.050874 4.838985 6 7 8 9 10 6 H 0.000000 7 H 3.124261 0.000000 8 H 3.613339 2.527440 0.000000 9 C 2.166830 2.749770 4.550143 0.000000 10 C 2.913491 3.892050 3.490671 4.463528 0.000000 11 O 2.683133 3.926204 5.650622 1.208912 5.027880 12 O 3.876751 4.501534 4.376805 5.114810 1.206615 13 O 3.303629 2.464156 4.659148 1.382106 5.337377 14 O 2.220337 4.337555 4.065044 4.103211 1.378754 15 C 4.546055 3.798535 6.080938 2.412004 6.645173 16 H 4.931863 4.128902 6.559556 2.793997 6.716407 17 H 4.658669 4.564599 6.649516 2.616756 7.067449 18 H 5.268584 3.987435 6.228312 3.252520 7.291127 19 C 3.043645 5.379325 5.475628 4.587870 2.416951 20 H 2.896534 5.107141 5.708210 3.953555 2.870710 21 H 4.014870 5.991947 5.972843 5.487622 2.576239 22 H 3.322833 6.058539 5.980706 5.009674 3.234090 11 12 13 14 15 11 O 0.000000 12 O 5.586261 0.000000 13 O 2.262319 5.940340 0.000000 14 O 4.435131 2.266078 5.226918 0.000000 15 C 2.677808 7.146882 1.452580 6.471396 0.000000 16 H 2.866138 7.040475 2.079661 6.622343 1.094164 17 H 2.494884 7.640537 2.101616 6.682909 1.095685 18 H 3.706295 7.819246 2.002703 7.227536 1.094740 19 C 4.554746 2.700130 5.847944 1.454397 6.896228 20 H 3.758123 3.034288 5.224442 2.070942 6.129022 21 H 5.484449 2.415460 6.681961 2.110096 7.729107 22 H 4.854654 3.686326 6.337765 2.007899 7.351492 16 17 18 19 20 16 H 0.000000 17 H 1.801602 0.000000 18 H 1.815385 1.815696 0.000000 19 C 6.890099 7.001125 7.788387 0.000000 20 H 6.022205 6.219779 7.080913 1.095046 0.000000 21 H 7.626708 7.911611 8.609596 1.095654 1.805098 22 H 7.442208 7.309131 8.260000 1.094944 1.814260 21 22 21 H 0.000000 22 H 1.815313 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 0.959022 -2.064526 -0.431979 2 6 0 2.170988 -1.531577 -0.256400 3 6 0 -0.665928 -0.204470 -0.535082 4 6 0 -0.319725 -1.421136 -0.101061 5 1 0 3.089495 -2.072236 -0.510306 6 1 0 0.002027 0.418160 -1.151594 7 1 0 -0.996730 -2.024950 0.520143 8 1 0 0.853910 -3.079504 -0.840372 9 6 0 -1.949855 0.448501 -0.211176 10 6 0 2.433473 -0.195690 0.331541 11 8 0 -2.216378 1.627090 -0.248061 12 8 0 2.883794 0.072295 1.418424 13 8 0 -2.892573 -0.494159 0.153370 14 8 0 2.122127 0.774960 -0.596827 15 6 0 -4.205958 0.007221 0.518916 16 1 0 -4.145709 0.452784 1.516432 17 1 0 -4.549786 0.744737 -0.214827 18 1 0 -4.821576 -0.897974 0.509317 19 6 0 2.306745 2.160106 -0.193642 20 1 0 1.397995 2.481759 0.325817 21 1 0 3.185622 2.265358 0.452079 22 1 0 2.436411 2.679794 -1.148636 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6034806 0.4888493 0.4099249 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 409.8271356522 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\vhp115\AMy work\AAyear 3 transition structures\extension\ex_reacOpt_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000069 0.000156 0.000286 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) = -0.224416954870 A.U. after 10 cycles NFock= 9 Conv=0.91D-08 -V/T= 0.9943 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 -0.000023813 -0.000136789 0.000037312 2 6 0.000024011 0.000018427 -0.000043284 3 6 0.000007036 -0.000015078 0.000022950 4 6 -0.000021889 0.000071247 0.000017054 5 1 -0.000001020 -0.000002517 -0.000017058 6 1 -0.000000666 0.000003531 -0.000025315 7 1 0.000014885 0.000004539 -0.000038602 8 1 0.000002857 0.000050664 0.000028314 9 6 -0.000057497 -0.000072681 -0.000012542 10 6 -0.000002167 0.000071601 0.000101320 11 8 0.000011031 0.000026787 0.000010233 12 8 0.000018456 -0.000003798 -0.000036590 13 8 0.000043182 0.000029889 -0.000008583 14 8 -0.000015765 -0.000046072 -0.000047086 15 6 -0.000008889 0.000008304 0.000008410 16 1 0.000003983 -0.000008101 -0.000002053 17 1 0.000000261 -0.000000232 0.000000791 18 1 0.000000017 -0.000000821 0.000004433 19 6 0.000014594 0.000018947 -0.000011805 20 1 -0.000004501 -0.000007459 0.000008437 21 1 -0.000002998 -0.000007752 0.000005550 22 1 -0.000001108 -0.000002637 -0.000001887 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136789 RMS 0.000032952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063320 RMS 0.000017172 Search for a local minimum. Step number 12 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -9.81D-07 DEPred=-6.01D-07 R= 1.63D+00 Trust test= 1.63D+00 RLast= 1.97D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 1 1 1 1 1 0 0 0 Eigenvalues --- 0.00086 0.00240 0.00893 0.00980 0.01006 Eigenvalues --- 0.01940 0.01951 0.02068 0.02083 0.02466 Eigenvalues --- 0.02782 0.03294 0.03648 0.05059 0.05268 Eigenvalues --- 0.10262 0.10275 0.10904 0.10909 0.15871 Eigenvalues --- 0.15972 0.16000 0.16000 0.16003 0.16013 Eigenvalues --- 0.16019 0.16033 0.16109 0.16190 0.20305 Eigenvalues --- 0.21852 0.21969 0.24231 0.24703 0.24887 Eigenvalues --- 0.24978 0.25065 0.25097 0.26992 0.33530 Eigenvalues --- 0.33784 0.33928 0.34139 0.34148 0.34229 Eigenvalues --- 0.34244 0.34278 0.34321 0.34480 0.34592 Eigenvalues --- 0.35233 0.37914 0.37928 0.39005 0.48959 Eigenvalues --- 0.49372 0.58316 0.63478 1.00135 1.01536 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-6.18854480D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.60911 -0.55248 -0.36337 0.55458 -0.24784 Iteration 1 RMS(Cart)= 0.00257674 RMS(Int)= 0.00000243 Iteration 2 RMS(Cart)= 0.00000334 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52385 -0.00005 -0.00001 -0.00011 -0.00013 2.52372 R2 2.77645 -0.00003 -0.00002 -0.00010 -0.00012 2.77633 R3 2.07699 0.00004 0.00029 -0.00006 0.00023 2.07722 R4 2.07047 0.00000 0.00004 -0.00008 -0.00004 2.07043 R5 2.80239 -0.00002 0.00006 -0.00008 -0.00001 2.80237 R6 2.52723 0.00003 0.00007 -0.00001 0.00006 2.52729 R7 2.08206 0.00001 -0.00001 0.00002 0.00001 2.08208 R8 2.78999 0.00000 -0.00001 0.00002 0.00001 2.79000 R9 2.07769 -0.00001 -0.00005 -0.00005 -0.00010 2.07759 R10 2.28451 -0.00003 -0.00006 -0.00001 -0.00006 2.28445 R11 2.61180 0.00005 0.00007 0.00007 0.00014 2.61194 R12 2.28017 -0.00004 -0.00009 -0.00002 -0.00011 2.28006 R13 2.60547 0.00006 0.00020 0.00005 0.00024 2.60571 R14 2.74498 0.00000 -0.00002 0.00000 -0.00001 2.74497 R15 2.74841 0.00000 -0.00007 0.00002 -0.00005 2.74836 R16 2.06767 0.00000 0.00000 0.00001 0.00001 2.06768 R17 2.07054 0.00000 -0.00002 0.00000 -0.00002 2.07053 R18 2.06876 0.00000 0.00000 0.00000 0.00000 2.06876 R19 2.06934 0.00000 -0.00001 0.00002 0.00001 2.06934 R20 2.07049 0.00001 0.00000 0.00002 0.00002 2.07050 R21 2.06914 0.00000 0.00001 0.00000 0.00001 2.06915 A1 2.19623 0.00005 0.00020 0.00013 0.00033 2.19656 A2 2.09918 -0.00003 0.00004 -0.00017 -0.00013 2.09905 A3 1.98761 -0.00002 -0.00024 0.00004 -0.00020 1.98741 A4 2.13337 0.00000 0.00023 -0.00006 0.00017 2.13354 A5 2.18000 -0.00001 -0.00043 0.00005 -0.00038 2.17961 A6 1.96928 0.00001 0.00020 0.00001 0.00021 1.96948 A7 2.13978 0.00000 0.00004 0.00001 0.00004 2.13982 A8 2.16071 0.00000 -0.00008 -0.00001 -0.00009 2.16062 A9 1.98236 0.00000 0.00004 0.00001 0.00005 1.98241 A10 2.15388 -0.00001 -0.00036 0.00007 -0.00028 2.15360 A11 2.00721 0.00002 0.00027 0.00001 0.00028 2.00748 A12 2.12186 -0.00001 0.00009 -0.00009 0.00001 2.12186 A13 2.23472 0.00002 0.00023 0.00002 0.00025 2.23497 A14 1.92771 -0.00001 -0.00023 0.00001 -0.00022 1.92749 A15 2.12071 -0.00001 0.00000 -0.00003 -0.00003 2.12068 A16 2.24369 0.00002 0.00031 0.00001 0.00032 2.24401 A17 1.90420 0.00000 -0.00024 0.00001 -0.00023 1.90397 A18 2.13465 -0.00002 -0.00007 -0.00002 -0.00009 2.13456 A19 2.03497 0.00000 -0.00003 0.00002 -0.00001 2.03496 A20 2.04335 0.00001 -0.00001 0.00001 0.00000 2.04335 A21 1.89673 0.00001 0.00007 0.00007 0.00014 1.89687 A22 1.92575 0.00000 -0.00004 -0.00002 -0.00007 1.92568 A23 1.79348 0.00000 -0.00003 0.00002 -0.00001 1.79347 A24 1.93231 -0.00001 -0.00006 -0.00002 -0.00008 1.93223 A25 1.95592 0.00000 0.00001 -0.00001 0.00000 1.95591 A26 1.95436 0.00000 0.00005 -0.00002 0.00003 1.95440 A27 1.88169 0.00001 0.00011 0.00006 0.00017 1.88186 A28 1.93552 0.00001 -0.00001 0.00003 0.00002 1.93554 A29 1.79802 0.00000 -0.00001 0.00002 0.00000 1.79802 A30 1.93681 -0.00001 -0.00011 -0.00005 -0.00016 1.93665 A31 1.95261 0.00000 0.00003 -0.00001 0.00002 1.95263 A32 1.95351 0.00000 0.00001 -0.00003 -0.00003 1.95348 D1 3.12434 0.00001 0.00090 0.00011 0.00101 3.12535 D2 0.02071 0.00001 0.00102 0.00024 0.00127 0.02198 D3 0.00362 0.00001 0.00087 0.00017 0.00104 0.00466 D4 -3.10001 0.00002 0.00100 0.00030 0.00129 -3.09871 D5 0.92405 -0.00001 -0.00156 -0.00076 -0.00232 0.92174 D6 -2.24068 -0.00002 -0.00129 -0.00104 -0.00234 -2.24301 D7 -2.23725 -0.00002 -0.00153 -0.00081 -0.00234 -2.23960 D8 0.88120 -0.00002 -0.00127 -0.00109 -0.00236 0.87884 D9 1.87007 -0.00001 -0.00232 -0.00154 -0.00385 1.86622 D10 -1.31006 -0.00001 -0.00223 -0.00152 -0.00375 -1.31381 D11 -1.23668 0.00000 -0.00220 -0.00141 -0.00362 -1.24029 D12 1.86637 -0.00001 -0.00212 -0.00139 -0.00351 1.86286 D13 -0.03317 0.00001 -0.00001 0.00033 0.00031 -0.03286 D14 3.13303 0.00002 -0.00030 0.00063 0.00033 3.13336 D15 3.13838 0.00001 0.00017 0.00015 0.00033 3.13871 D16 0.02140 0.00002 -0.00011 0.00045 0.00034 0.02175 D17 2.77559 0.00000 -0.00176 -0.00068 -0.00244 2.77315 D18 -0.37722 0.00000 -0.00161 -0.00082 -0.00243 -0.37965 D19 -0.33846 0.00000 -0.00159 -0.00084 -0.00243 -0.34089 D20 2.79192 0.00000 -0.00144 -0.00098 -0.00242 2.78950 D21 3.12735 -0.00001 -0.00034 0.00012 -0.00023 3.12713 D22 -0.02460 0.00000 -0.00020 -0.00001 -0.00021 -0.02481 D23 3.13357 0.00000 -0.00013 0.00002 -0.00011 3.13346 D24 -0.04369 0.00000 -0.00004 0.00004 0.00000 -0.04369 D25 -1.31030 0.00001 0.00090 0.00086 0.00176 -1.30854 D26 0.81138 0.00001 0.00084 0.00086 0.00170 0.81308 D27 2.89788 0.00001 0.00087 0.00084 0.00170 2.89958 D28 -1.49468 0.00001 0.00058 0.00059 0.00117 -1.49351 D29 0.62890 0.00000 0.00051 0.00059 0.00109 0.62999 D30 2.72162 0.00000 0.00050 0.00057 0.00107 2.72270 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.011686 0.001800 NO RMS Displacement 0.002577 0.001200 NO Predicted change in Energy=-2.084784D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.873651 0.223161 0.074570 2 6 0 -2.116871 -0.216748 0.285361 3 6 0 0.538473 -1.744277 -0.420316 4 6 0 0.354074 -0.573952 0.200109 5 1 0 -2.991931 0.435420 0.188746 6 1 0 -0.235777 -2.210656 -1.050367 7 1 0 1.135824 -0.127516 0.831198 8 1 0 -0.696589 1.272150 -0.202104 9 6 0 1.769601 -2.550751 -0.303287 10 6 0 -2.468693 -1.592767 0.711906 11 8 0 1.909537 -3.732315 -0.517083 12 8 0 -2.856522 -1.970062 1.790336 13 8 0 2.830255 -1.757722 0.092359 14 8 0 -2.334064 -2.446287 -0.362663 15 6 0 4.109573 -2.422946 0.267828 16 1 0 4.081787 -2.995954 1.199544 17 1 0 4.317528 -3.079206 -0.584570 18 1 0 4.812360 -1.585260 0.321003 19 6 0 -2.628240 -3.851877 -0.132510 20 1 0 -1.719658 -4.325576 0.253784 21 1 0 -3.459930 -3.966943 0.571427 22 1 0 -2.885280 -4.217008 -1.132271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335496 0.000000 3 C 2.471806 3.143594 0.000000 4 C 1.469170 2.498086 1.337383 0.000000 5 H 2.131947 1.095622 4.193542 3.494956 0.000000 6 H 2.756053 3.049320 1.101787 2.142525 4.016653 7 H 2.175649 3.299382 2.130031 1.099413 4.215211 8 H 1.099216 2.114625 3.266776 2.161888 2.474162 9 C 3.850214 4.571514 1.476405 2.482913 5.641941 10 C 2.499589 1.482952 3.216820 3.044328 2.158938 11 O 4.872575 5.405099 2.416914 3.592922 6.472449 12 O 3.418458 2.426137 4.057580 3.845241 2.893055 13 O 4.200373 5.185162 2.348463 2.746705 6.222299 14 O 3.074074 2.331942 2.957636 3.323919 3.006838 15 C 5.645508 6.605772 3.699579 4.186542 7.655578 16 H 6.015366 6.854420 4.092152 4.556402 7.926760 17 H 6.187765 7.095910 4.011268 4.754050 8.147319 18 H 5.971754 7.063168 4.340616 4.573147 8.062729 19 C 4.441554 3.694628 3.814824 4.444056 4.314671 20 H 4.630211 4.128104 3.495235 4.286949 4.928487 21 H 4.949008 3.993695 4.680922 5.118291 4.443677 22 H 5.021775 4.313029 4.282916 5.053763 4.837514 6 7 8 9 10 6 H 0.000000 7 H 3.124267 0.000000 8 H 3.614115 2.526760 0.000000 9 C 2.166872 2.749690 4.550484 0.000000 10 C 2.910894 3.892779 3.490488 4.462228 0.000000 11 O 2.683693 3.925694 5.651175 1.208878 5.025632 12 O 3.872439 4.500416 4.375736 5.110917 1.206555 13 O 3.303259 2.464660 4.658912 1.382178 5.337592 14 O 2.220646 4.340751 4.066186 4.105424 1.378884 15 C 4.545852 3.798627 6.080606 2.412048 6.645298 16 H 4.931546 4.128233 6.558521 2.793368 6.716808 17 H 4.658748 4.565098 6.649959 2.617311 7.067047 18 H 5.268345 3.987761 6.227917 3.252736 7.291542 19 C 3.043017 5.382172 5.476474 4.589455 2.417038 20 H 2.894063 5.109881 5.708680 3.954145 2.870396 21 H 4.013718 5.994133 5.973482 5.488053 2.576625 22 H 3.324459 6.062048 5.982176 5.013137 3.234374 11 12 13 14 15 11 O 0.000000 12 O 5.580774 0.000000 13 O 2.262335 5.938657 0.000000 14 O 4.436875 2.266089 5.229852 0.000000 15 C 2.677815 7.144902 1.452573 6.474452 0.000000 16 H 2.864909 7.038581 2.079762 6.626142 1.094169 17 H 2.495902 7.637891 2.101556 6.685321 1.095676 18 H 3.706564 7.817849 2.002689 7.230501 1.094739 19 C 4.555613 2.700125 5.850745 1.454371 6.899293 20 H 3.757293 3.033463 5.227010 2.071045 6.131895 21 H 5.483711 2.416066 6.684055 2.110094 7.731331 22 H 4.858359 3.686628 6.341541 2.007882 7.355740 16 17 18 19 20 16 H 0.000000 17 H 1.801546 0.000000 18 H 1.815387 1.815708 0.000000 19 C 6.894304 7.003219 7.791390 0.000000 20 H 6.026535 6.221246 7.083863 1.095050 0.000000 21 H 7.629865 7.912855 8.611963 1.095663 1.805010 22 H 7.447708 7.312662 8.263883 1.094949 1.814279 21 22 21 H 0.000000 22 H 1.815308 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 0.958127 -2.065064 -0.430738 2 6 0 2.170196 -1.532185 -0.256162 3 6 0 -0.665604 -0.204214 -0.533494 4 6 0 -0.320559 -1.421505 -0.100204 5 1 0 3.088563 -2.072770 -0.510636 6 1 0 0.003161 0.418444 -1.149112 7 1 0 -0.998478 -2.025407 0.519826 8 1 0 0.852811 -3.080580 -0.838060 9 6 0 -1.949280 0.449355 -0.209778 10 6 0 2.432656 -0.196289 0.331753 11 8 0 -2.214599 1.628275 -0.243541 12 8 0 2.880246 0.072130 1.419590 13 8 0 -2.893569 -0.493503 0.150435 14 8 0 2.124801 0.774080 -0.598262 15 6 0 -4.206952 0.008125 0.515628 16 1 0 -4.147436 0.452136 1.513884 17 1 0 -4.549599 0.747020 -0.217265 18 1 0 -4.823126 -0.896667 0.504033 19 6 0 2.309704 2.159312 -0.195597 20 1 0 1.400401 2.482056 0.322224 21 1 0 3.187561 2.264354 0.451558 22 1 0 2.441378 2.678339 -1.150681 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6034894 0.4888709 0.4098992 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 409.8238449044 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\vhp115\AMy work\AAyear 3 transition structures\extension\ex_reacOpt_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000028 0.000127 0.000208 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224417321870 A.U. after 10 cycles NFock= 9 Conv=0.79D-08 -V/T= 0.9943 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 0.000052939 0.000026116 0.000009734 2 6 -0.000029134 -0.000018382 0.000009402 3 6 0.000017000 -0.000026522 0.000029282 4 6 -0.000031620 -0.000003724 0.000002634 5 1 -0.000002359 0.000000803 -0.000006804 6 1 0.000003650 0.000004970 -0.000021626 7 1 0.000019728 0.000011944 -0.000025525 8 1 -0.000013485 0.000005594 0.000010558 9 6 -0.000017599 -0.000006611 0.000004828 10 6 -0.000006015 0.000001917 -0.000021774 11 8 0.000000381 0.000003003 0.000000591 12 8 0.000001837 -0.000002578 0.000013234 13 8 0.000022228 0.000005761 -0.000010428 14 8 -0.000012134 -0.000013145 -0.000004715 15 6 -0.000012251 0.000002452 0.000007298 16 1 0.000001898 -0.000004481 -0.000001048 17 1 0.000000267 0.000002514 -0.000002758 18 1 -0.000001496 -0.000000477 0.000002594 19 6 0.000005968 0.000010143 0.000000116 20 1 0.000000476 -0.000001976 0.000004380 21 1 -0.000001569 0.000000725 -0.000000044 22 1 0.000001290 0.000001953 0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052939 RMS 0.000013642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044561 RMS 0.000009149 Search for a local minimum. Step number 13 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -3.67D-07 DEPred=-2.08D-07 R= 1.76D+00 Trust test= 1.76D+00 RLast= 1.09D-02 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 1 1 1 1 1 1 0 0 0 Eigenvalues --- 0.00086 0.00201 0.00572 0.00981 0.01021 Eigenvalues --- 0.01881 0.01954 0.02069 0.02083 0.02432 Eigenvalues --- 0.02724 0.03226 0.03850 0.05057 0.05338 Eigenvalues --- 0.10261 0.10276 0.10898 0.10909 0.15789 Eigenvalues --- 0.15974 0.16000 0.16000 0.16003 0.16013 Eigenvalues --- 0.16019 0.16051 0.16113 0.16264 0.21725 Eigenvalues --- 0.21821 0.22006 0.24284 0.24629 0.24878 Eigenvalues --- 0.24967 0.25080 0.25423 0.26417 0.33446 Eigenvalues --- 0.33793 0.33945 0.34142 0.34149 0.34231 Eigenvalues --- 0.34245 0.34280 0.34321 0.34505 0.34596 Eigenvalues --- 0.35264 0.37929 0.37987 0.39331 0.48584 Eigenvalues --- 0.49395 0.58316 0.66043 1.00140 1.01974 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.99404227D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.70593 -0.64077 -0.29260 0.32617 -0.09873 Iteration 1 RMS(Cart)= 0.00174468 RMS(Int)= 0.00000118 Iteration 2 RMS(Cart)= 0.00000162 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 2.52372 0.00004 -0.00001 0.00008 0.00007 2.52379 R2 2.77633 0.00001 -0.00006 0.00001 -0.00004 2.77628 R3 2.07722 0.00000 0.00014 -0.00003 0.00011 2.07732 R4 2.07043 0.00000 -0.00002 0.00002 0.00001 2.07043 R5 2.80237 0.00000 -0.00001 0.00002 0.00000 2.80238 R6 2.52729 0.00001 0.00002 0.00004 0.00006 2.52735 R7 2.08208 0.00001 0.00003 0.00001 0.00004 2.08211 R8 2.79000 -0.00001 -0.00004 0.00001 -0.00003 2.78997 R9 2.07759 0.00000 -0.00006 0.00005 -0.00001 2.07758 R10 2.28445 0.00000 -0.00004 0.00001 -0.00004 2.28441 R11 2.61194 0.00001 0.00011 -0.00002 0.00009 2.61202 R12 2.28006 0.00001 -0.00005 0.00002 -0.00003 2.28003 R13 2.60571 0.00000 0.00014 -0.00003 0.00011 2.60582 R14 2.74497 -0.00001 -0.00003 -0.00003 -0.00005 2.74491 R15 2.74836 -0.00001 -0.00006 0.00000 -0.00007 2.74830 R16 2.06768 0.00000 0.00001 0.00000 0.00001 2.06769 R17 2.07053 0.00000 0.00000 0.00000 -0.00001 2.07052 R18 2.06876 0.00000 -0.00001 0.00000 -0.00001 2.06875 R19 2.06934 0.00000 0.00001 0.00000 0.00002 2.06936 R20 2.07050 0.00000 0.00002 0.00000 0.00001 2.07051 R21 2.06915 0.00000 0.00001 -0.00001 0.00000 2.06915 A1 2.19656 0.00000 0.00024 -0.00006 0.00018 2.19674 A2 2.09905 -0.00002 -0.00019 -0.00003 -0.00022 2.09883 A3 1.98741 0.00001 -0.00006 0.00009 0.00003 1.98744 A4 2.13354 -0.00001 0.00003 -0.00003 -0.00001 2.13354 A5 2.17961 0.00002 -0.00008 0.00005 -0.00003 2.17958 A6 1.96948 -0.00001 0.00005 -0.00001 0.00003 1.96951 A7 2.13982 0.00000 0.00002 0.00001 0.00003 2.13985 A8 2.16062 0.00001 -0.00001 0.00001 0.00000 2.16061 A9 1.98241 -0.00001 0.00000 -0.00002 -0.00002 1.98239 A10 2.15360 0.00002 -0.00006 0.00009 0.00003 2.15363 A11 2.00748 0.00000 0.00015 -0.00004 0.00011 2.00760 A12 2.12186 -0.00002 -0.00009 -0.00006 -0.00015 2.12172 A13 2.23497 0.00000 0.00012 -0.00002 0.00009 2.23506 A14 1.92749 0.00001 -0.00008 0.00003 -0.00005 1.92744 A15 2.12068 0.00000 -0.00004 -0.00001 -0.00005 2.12063 A16 2.24401 -0.00001 0.00010 -0.00003 0.00007 2.24408 A17 1.90397 0.00002 0.00001 0.00000 0.00001 1.90398 A18 2.13456 -0.00001 -0.00011 0.00003 -0.00007 2.13448 A19 2.03496 -0.00001 -0.00002 -0.00005 -0.00007 2.03488 A20 2.04335 -0.00001 -0.00004 -0.00004 -0.00009 2.04326 A21 1.89687 0.00001 0.00007 0.00006 0.00013 1.89700 A22 1.92568 0.00000 -0.00003 -0.00005 -0.00007 1.92561 A23 1.79347 0.00000 0.00001 -0.00003 -0.00002 1.79344 A24 1.93223 0.00000 -0.00005 0.00001 -0.00004 1.93219 A25 1.95591 0.00000 -0.00001 0.00001 0.00000 1.95591 A26 1.95440 0.00000 0.00001 0.00000 0.00001 1.95440 A27 1.88186 0.00000 0.00009 0.00003 0.00011 1.88197 A28 1.93554 0.00000 0.00001 -0.00003 -0.00002 1.93552 A29 1.79802 0.00000 0.00001 -0.00003 -0.00003 1.79799 A30 1.93665 0.00000 -0.00009 0.00001 -0.00008 1.93657 A31 1.95263 0.00000 0.00002 0.00002 0.00003 1.95266 A32 1.95348 0.00000 -0.00002 0.00001 -0.00001 1.95347 D1 3.12535 0.00000 0.00050 0.00006 0.00056 3.12592 D2 0.02198 0.00000 0.00056 0.00010 0.00066 0.02264 D3 0.00466 0.00000 0.00046 0.00003 0.00049 0.00515 D4 -3.09871 0.00000 0.00053 0.00007 0.00059 -3.09812 D5 0.92174 -0.00001 -0.00169 -0.00086 -0.00256 0.91918 D6 -2.24301 -0.00002 -0.00184 -0.00095 -0.00280 -2.24581 D7 -2.23960 -0.00001 -0.00166 -0.00083 -0.00250 -2.24209 D8 0.87884 -0.00001 -0.00181 -0.00092 -0.00273 0.87610 D9 1.86622 0.00000 -0.00178 -0.00019 -0.00197 1.86425 D10 -1.31381 0.00000 -0.00168 -0.00018 -0.00187 -1.31568 D11 -1.24029 -0.00001 -0.00172 -0.00016 -0.00188 -1.24217 D12 1.86286 0.00000 -0.00163 -0.00015 -0.00178 1.86108 D13 -0.03286 0.00001 0.00073 0.00003 0.00076 -0.03210 D14 3.13336 0.00002 0.00089 0.00012 0.00101 3.13438 D15 3.13871 0.00001 0.00065 -0.00020 0.00046 3.13916 D16 0.02175 0.00001 0.00081 -0.00010 0.00071 0.02245 D17 2.77315 0.00000 -0.00053 -0.00034 -0.00087 2.77227 D18 -0.37965 0.00000 -0.00051 -0.00028 -0.00080 -0.38044 D19 -0.34089 0.00000 -0.00060 -0.00055 -0.00116 -0.34205 D20 2.78950 0.00000 -0.00059 -0.00049 -0.00108 2.78842 D21 3.12713 0.00000 -0.00035 0.00014 -0.00021 3.12692 D22 -0.02481 0.00000 -0.00033 0.00019 -0.00014 -0.02495 D23 3.13346 0.00000 -0.00022 0.00012 -0.00010 3.13336 D24 -0.04369 0.00000 -0.00012 0.00012 0.00000 -0.04369 D25 -1.30854 0.00001 0.00098 0.00077 0.00175 -1.30679 D26 0.81308 0.00001 0.00095 0.00079 0.00174 0.81482 D27 2.89958 0.00000 0.00095 0.00075 0.00170 2.90128 D28 -1.49351 0.00000 0.00055 0.00056 0.00110 -1.49241 D29 0.62999 0.00000 0.00049 0.00057 0.00106 0.63106 D30 2.72270 0.00000 0.00049 0.00054 0.00103 2.72373 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.008199 0.001800 NO RMS Displacement 0.001745 0.001200 NO Predicted change in Energy=-9.079804D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.873438 0.223244 0.075049 2 6 0 -2.116677 -0.217014 0.285221 3 6 0 0.538368 -1.744770 -0.418592 4 6 0 0.354510 -0.573524 0.200327 5 1 0 -2.991855 0.434956 0.188290 6 1 0 -0.236280 -2.211883 -1.047644 7 1 0 1.137099 -0.126062 0.829633 8 1 0 -0.696700 1.272522 -0.200959 9 6 0 1.769516 -2.551149 -0.301344 10 6 0 -2.468300 -1.593156 0.711538 11 8 0 1.909140 -3.733162 -0.512744 12 8 0 -2.854776 -1.970971 1.790257 13 8 0 2.830736 -1.757358 0.091405 14 8 0 -2.335226 -2.446229 -0.363651 15 6 0 4.110077 -2.422448 0.266994 16 1 0 4.082671 -2.994852 1.199098 17 1 0 4.317729 -3.079289 -0.585027 18 1 0 4.812863 -1.584714 0.319343 19 6 0 -2.629353 -3.851819 -0.133652 20 1 0 -1.720728 -4.325704 0.252332 21 1 0 -3.460836 -3.966969 0.570525 22 1 0 -2.886736 -4.216740 -1.133402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335531 0.000000 3 C 2.471833 3.143033 0.000000 4 C 1.469146 2.498214 1.337415 0.000000 5 H 2.131979 1.095626 4.193088 3.495044 0.000000 6 H 2.756130 3.048266 1.101808 2.142588 4.015779 7 H 2.175700 3.300260 2.129967 1.099407 4.215961 8 H 1.099273 2.114574 3.267538 2.161934 2.474019 9 C 3.850213 4.571077 1.476388 2.482925 5.641562 10 C 2.499602 1.482953 3.215623 3.044543 2.158966 11 O 4.872514 5.404373 2.416937 3.592862 6.471816 12 O 3.417925 2.426167 4.055071 3.844509 2.893712 13 O 4.200472 5.185280 2.348448 2.746821 6.222395 14 O 3.074958 2.331995 2.958480 3.325624 3.006165 15 C 5.645525 6.605811 3.699511 4.186556 7.655612 16 H 6.015201 6.854449 4.091663 4.556265 7.926805 17 H 6.187944 7.095882 4.011510 4.754234 8.147267 18 H 5.971802 7.063307 4.340677 4.573137 8.062870 19 C 4.442176 3.694604 3.815141 4.445469 4.314103 20 H 4.630578 4.127855 3.494978 4.288142 4.927854 21 H 4.949547 3.993786 4.680829 5.119510 4.443309 22 H 5.022667 4.313153 4.284032 5.055445 4.836961 6 7 8 9 10 6 H 0.000000 7 H 3.124258 0.000000 8 H 3.615237 2.526059 0.000000 9 C 2.166861 2.749565 4.551127 0.000000 10 C 2.908515 3.894254 3.490462 4.461252 0.000000 11 O 2.683884 3.925455 5.651945 1.208859 5.023990 12 O 3.868881 4.501284 4.375212 5.108373 1.206541 13 O 3.303122 2.464653 4.659233 1.382224 5.337725 14 O 2.219986 4.343287 4.066983 4.106555 1.378940 15 C 4.545705 3.798493 6.080862 2.412011 6.645329 16 H 4.930946 4.128299 6.558431 2.792648 6.716970 17 H 4.658906 4.565000 6.650584 2.617785 7.066815 18 H 5.268381 3.987393 6.228146 3.252877 7.291723 19 C 3.041639 5.384733 5.477093 4.590198 2.416991 20 H 2.891671 5.112479 5.709136 3.954416 2.869940 21 H 4.012052 5.996726 5.973936 5.488287 2.576821 22 H 3.324414 6.064520 5.983118 5.014699 3.234515 11 12 13 14 15 11 O 0.000000 12 O 5.577098 0.000000 13 O 2.262330 5.937742 0.000000 14 O 4.437686 2.266080 5.231518 0.000000 15 C 2.677702 7.143762 1.452546 6.476126 0.000000 16 H 2.863519 7.037469 2.079835 6.628164 1.094174 17 H 2.496814 7.636437 2.101478 6.686672 1.095673 18 H 3.706725 7.816999 2.002646 7.232141 1.094736 19 C 4.555843 2.699968 5.852349 1.454336 6.900981 20 H 3.756645 3.032498 5.228587 2.071103 6.133586 21 H 5.483136 2.416415 6.685493 2.110056 7.732814 22 H 4.859989 3.686771 6.343359 2.007832 7.357717 16 17 18 19 20 16 H 0.000000 17 H 1.801523 0.000000 18 H 1.815389 1.815708 0.000000 19 C 6.896512 7.004463 7.793045 0.000000 20 H 6.028844 6.222353 7.085571 1.095058 0.000000 21 H 7.631816 7.913871 8.613497 1.095669 1.804970 22 H 7.450248 7.314290 8.265704 1.094949 1.814306 21 22 21 H 0.000000 22 H 1.815308 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 0.957605 -2.065675 -0.429776 2 6 0 2.169699 -1.532635 -0.255595 3 6 0 -0.665244 -0.203999 -0.532151 4 6 0 -0.321212 -1.422026 -0.100027 5 1 0 3.088061 -2.073275 -0.509985 6 1 0 0.004257 0.418957 -1.146705 7 1 0 -1.000346 -2.026452 0.518149 8 1 0 0.852537 -3.081613 -0.836264 9 6 0 -1.948827 0.449863 -0.208732 10 6 0 2.432125 -0.196520 0.331842 11 8 0 -2.213347 1.629000 -0.240469 12 8 0 2.878143 0.072407 1.420184 13 8 0 -2.894204 -0.493081 0.148567 14 8 0 2.126283 0.773483 -0.599301 15 6 0 -4.207548 0.008832 0.513393 16 1 0 -4.148460 0.452407 1.511875 17 1 0 -4.549537 0.748176 -0.219351 18 1 0 -4.824023 -0.895741 0.501058 19 6 0 2.311380 2.158788 -0.197105 20 1 0 1.401940 2.482124 0.320123 21 1 0 3.188907 2.263805 0.450511 22 1 0 2.443791 2.677355 -1.152337 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6034540 0.4889078 0.4098837 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 409.8232862330 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\vhp115\AMy work\AAyear 3 transition structures\extension\ex_reacOpt_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000057 0.000077 0.000127 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) = -0.224417477330 A.U. after 10 cycles NFock= 9 Conv=0.54D-08 -V/T= 0.9943 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 0.000024263 0.000052842 -0.000001707 2 6 0.000004406 -0.000018323 0.000013016 3 6 0.000005303 -0.000001599 0.000016775 4 6 -0.000030632 -0.000029659 -0.000015839 5 1 0.000002644 0.000000465 0.000000703 6 1 0.000002475 0.000001453 -0.000004969 7 1 0.000008420 0.000007199 -0.000003786 8 1 -0.000012589 -0.000020959 0.000005597 9 6 0.000008685 0.000029447 0.000017470 10 6 0.000004930 -0.000014470 -0.000049475 11 8 -0.000004621 -0.000015215 -0.000006368 12 8 -0.000003947 0.000003200 0.000020437 13 8 -0.000005371 -0.000003320 -0.000014009 14 8 -0.000009310 0.000021235 0.000012863 15 6 0.000000445 -0.000004512 0.000007163 16 1 0.000002145 -0.000003303 -0.000001101 17 1 0.000000699 0.000003516 -0.000002694 18 1 0.000000531 0.000000977 0.000002435 19 6 -0.000000221 -0.000010598 0.000004947 20 1 0.000000462 -0.000001274 0.000001583 21 1 -0.000000967 0.000002093 -0.000002734 22 1 0.000002251 0.000000804 -0.000000308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052842 RMS 0.000014022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023445 RMS 0.000007813 Search for a local minimum. Step number 14 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -1.55D-07 DEPred=-9.08D-08 R= 1.71D+00 Trust test= 1.71D+00 RLast= 7.90D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 1 1 1 1 1 1 1 1 0 0 0 Eigenvalues --- 0.00086 0.00180 0.00420 0.00982 0.01075 Eigenvalues --- 0.01792 0.01954 0.02068 0.02082 0.02247 Eigenvalues --- 0.02812 0.03241 0.03619 0.05064 0.05261 Eigenvalues --- 0.10265 0.10282 0.10896 0.10911 0.15709 Eigenvalues --- 0.15978 0.15999 0.16000 0.16002 0.16010 Eigenvalues --- 0.16026 0.16043 0.16088 0.16172 0.21779 Eigenvalues --- 0.21939 0.22466 0.24307 0.24380 0.24907 Eigenvalues --- 0.25042 0.25153 0.25606 0.26281 0.33467 Eigenvalues --- 0.33827 0.34137 0.34147 0.34221 0.34244 Eigenvalues --- 0.34280 0.34315 0.34338 0.34601 0.34943 Eigenvalues --- 0.35379 0.37931 0.38306 0.39306 0.48806 Eigenvalues --- 0.50130 0.58618 0.65586 1.00495 1.02294 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.04151644D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.52771 -0.56781 -0.09584 0.17972 -0.04378 Iteration 1 RMS(Cart)= 0.00082764 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52379 0.00001 0.00003 -0.00001 0.00002 2.52381 R2 2.77628 0.00000 -0.00002 -0.00002 -0.00004 2.77624 R3 2.07732 -0.00002 0.00000 -0.00005 -0.00005 2.07728 R4 2.07043 0.00000 0.00000 0.00000 0.00000 2.07043 R5 2.80238 0.00000 -0.00002 0.00000 -0.00001 2.80236 R6 2.52735 -0.00001 0.00003 -0.00004 -0.00001 2.52734 R7 2.08211 0.00000 0.00002 -0.00001 0.00001 2.08213 R8 2.78997 0.00000 0.00000 -0.00002 -0.00002 2.78995 R9 2.07758 0.00001 0.00001 0.00001 0.00002 2.07760 R10 2.28441 0.00002 -0.00001 0.00001 0.00001 2.28442 R11 2.61202 -0.00001 0.00003 -0.00002 0.00001 2.61204 R12 2.28003 0.00002 0.00001 0.00000 0.00001 2.28004 R13 2.60582 -0.00002 0.00002 -0.00003 -0.00002 2.60580 R14 2.74491 0.00001 -0.00002 0.00003 0.00000 2.74492 R15 2.74830 0.00001 -0.00001 0.00002 0.00001 2.74831 R16 2.06769 0.00000 0.00001 0.00000 0.00001 2.06770 R17 2.07052 0.00000 0.00000 0.00000 0.00000 2.07052 R18 2.06875 0.00000 0.00000 0.00001 0.00000 2.06875 R19 2.06936 0.00000 0.00001 0.00000 0.00001 2.06937 R20 2.07051 0.00000 0.00001 -0.00001 0.00000 2.07051 R21 2.06915 0.00000 0.00000 0.00000 0.00000 2.06915 A1 2.19674 -0.00001 0.00002 -0.00002 0.00000 2.19674 A2 2.09883 0.00000 -0.00010 -0.00001 -0.00011 2.09872 A3 1.98744 0.00001 0.00008 0.00003 0.00011 1.98755 A4 2.13354 -0.00001 -0.00004 -0.00003 -0.00007 2.13346 A5 2.17958 0.00002 0.00005 0.00005 0.00010 2.17968 A6 1.96951 -0.00001 -0.00001 -0.00002 -0.00003 1.96949 A7 2.13985 0.00000 0.00000 0.00001 0.00001 2.13986 A8 2.16061 0.00000 0.00002 0.00000 0.00002 2.16063 A9 1.98239 0.00000 -0.00002 -0.00001 -0.00002 1.98236 A10 2.15363 0.00002 0.00007 0.00006 0.00014 2.15377 A11 2.00760 -0.00001 0.00000 -0.00003 -0.00002 2.00757 A12 2.12172 -0.00001 -0.00008 -0.00004 -0.00012 2.12160 A13 2.23506 -0.00001 0.00000 -0.00004 -0.00004 2.23502 A14 1.92744 0.00001 0.00003 0.00002 0.00005 1.92749 A15 2.12063 0.00000 -0.00002 0.00002 -0.00001 2.12062 A16 2.24408 -0.00002 -0.00003 -0.00003 -0.00006 2.24402 A17 1.90398 0.00001 0.00005 0.00002 0.00007 1.90405 A18 2.13448 0.00000 -0.00002 0.00001 0.00000 2.13448 A19 2.03488 0.00000 -0.00003 0.00001 -0.00002 2.03487 A20 2.04326 0.00000 -0.00003 -0.00001 -0.00004 2.04322 A21 1.89700 0.00001 0.00005 0.00005 0.00010 1.89710 A22 1.92561 0.00000 -0.00003 -0.00003 -0.00005 1.92555 A23 1.79344 0.00000 -0.00001 -0.00001 -0.00002 1.79343 A24 1.93219 0.00000 -0.00001 0.00000 -0.00001 1.93217 A25 1.95591 0.00000 0.00000 0.00000 -0.00001 1.95591 A26 1.95440 0.00000 -0.00001 0.00000 -0.00001 1.95439 A27 1.88197 0.00000 0.00004 0.00003 0.00007 1.88204 A28 1.93552 0.00000 0.00000 -0.00003 -0.00003 1.93549 A29 1.79799 0.00000 -0.00001 -0.00002 -0.00003 1.79797 A30 1.93657 0.00000 -0.00002 0.00001 -0.00002 1.93655 A31 1.95266 0.00000 0.00001 0.00001 0.00001 1.95267 A32 1.95347 0.00000 -0.00001 0.00001 0.00000 1.95347 D1 3.12592 0.00000 0.00005 0.00009 0.00013 3.12605 D2 0.02264 0.00000 0.00010 0.00011 0.00021 0.02285 D3 0.00515 0.00000 0.00006 0.00003 0.00009 0.00525 D4 -3.09812 0.00000 0.00011 0.00005 0.00017 -3.09795 D5 0.91918 0.00000 -0.00093 -0.00027 -0.00120 0.91798 D6 -2.24581 0.00000 -0.00115 -0.00019 -0.00134 -2.24715 D7 -2.24209 0.00000 -0.00095 -0.00022 -0.00116 -2.24325 D8 0.87610 0.00000 -0.00117 -0.00013 -0.00130 0.87480 D9 1.86425 0.00000 -0.00046 -0.00035 -0.00082 1.86343 D10 -1.31568 0.00000 -0.00042 -0.00038 -0.00080 -1.31648 D11 -1.24217 0.00000 -0.00042 -0.00033 -0.00075 -1.24292 D12 1.86108 0.00000 -0.00038 -0.00036 -0.00073 1.86034 D13 -0.03210 0.00000 0.00039 0.00001 0.00040 -0.03170 D14 3.13438 0.00001 0.00063 -0.00008 0.00055 3.13493 D15 3.13916 0.00000 0.00014 0.00003 0.00017 3.13933 D16 0.02245 0.00000 0.00038 -0.00006 0.00031 0.02277 D17 2.77227 0.00000 -0.00013 0.00033 0.00019 2.77247 D18 -0.38044 0.00000 -0.00012 0.00031 0.00019 -0.38025 D19 -0.34205 0.00000 -0.00036 0.00034 -0.00002 -0.34207 D20 2.78842 0.00000 -0.00035 0.00032 -0.00003 2.78839 D21 3.12692 0.00000 -0.00005 0.00011 0.00006 3.12697 D22 -0.02495 0.00000 -0.00004 0.00009 0.00005 -0.02490 D23 3.13336 0.00000 -0.00004 0.00009 0.00005 3.13341 D24 -0.04369 0.00000 -0.00001 0.00006 0.00006 -0.04363 D25 -1.30679 0.00001 0.00071 0.00068 0.00139 -1.30540 D26 0.81482 0.00001 0.00072 0.00069 0.00141 0.81623 D27 2.90128 0.00000 0.00069 0.00067 0.00136 2.90264 D28 -1.49241 0.00000 0.00046 0.00040 0.00086 -1.49155 D29 0.63106 0.00000 0.00046 0.00040 0.00086 0.63192 D30 2.72373 0.00000 0.00044 0.00039 0.00083 2.72456 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002710 0.001800 NO RMS Displacement 0.000828 0.001200 YES Predicted change in Energy=-2.964972D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.873307 0.223291 0.075095 2 6 0 -2.116495 -0.217188 0.285175 3 6 0 0.538383 -1.745050 -0.417905 4 6 0 0.354730 -0.573333 0.200167 5 1 0 -2.991722 0.434718 0.188271 6 1 0 -0.236434 -2.212620 -1.046423 7 1 0 1.137767 -0.125279 0.828515 8 1 0 -0.696836 1.272647 -0.200687 9 6 0 1.769616 -2.551268 -0.300586 10 6 0 -2.468054 -1.593365 0.711402 11 8 0 1.909194 -3.733411 -0.511310 12 8 0 -2.853863 -1.971301 1.790324 13 8 0 2.830967 -1.757211 0.091290 14 8 0 -2.335852 -2.446278 -0.364011 15 6 0 4.110391 -2.422181 0.266747 16 1 0 4.082974 -2.995235 1.198456 17 1 0 4.318323 -3.078397 -0.585686 18 1 0 4.813001 -1.584340 0.319776 19 6 0 -2.630145 -3.851839 -0.134007 20 1 0 -1.721662 -4.325853 0.252168 21 1 0 -3.461771 -3.966854 0.570022 22 1 0 -2.887402 -4.216745 -1.133794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335542 0.000000 3 C 2.471898 3.142779 0.000000 4 C 1.469124 2.498202 1.337409 0.000000 5 H 2.131946 1.095626 4.192909 3.495004 0.000000 6 H 2.756278 3.047873 1.101815 2.142597 4.015530 7 H 2.175675 3.300589 2.129902 1.099419 4.216182 8 H 1.099248 2.114498 3.267942 2.161970 2.473846 9 C 3.850240 4.570875 1.476376 2.482918 5.641404 10 C 2.499669 1.482946 3.215122 3.044657 2.158939 11 O 4.872543 5.404108 2.416905 3.592862 6.471607 12 O 3.417726 2.426128 4.053986 3.844215 2.893874 13 O 4.200511 5.185233 2.348482 2.746848 6.222353 14 O 3.075459 2.332038 2.959029 3.326477 3.005881 15 C 5.645573 6.605789 3.699527 4.186606 7.655590 16 H 6.015444 6.854564 4.091419 4.556534 7.926941 17 H 6.187955 7.095899 4.011721 4.754259 8.147254 18 H 5.971725 7.063159 4.340779 4.573033 8.062729 19 C 4.442621 3.694623 3.815590 4.446319 4.313835 20 H 4.630957 4.127724 3.495331 4.288999 4.927492 21 H 4.949991 3.993858 4.681201 5.120396 4.443031 22 H 5.023137 4.313261 4.284598 5.056216 4.836822 6 7 8 9 10 6 H 0.000000 7 H 3.124230 0.000000 8 H 3.615843 2.525712 0.000000 9 C 2.166839 2.749459 4.551449 0.000000 10 C 2.907499 3.894989 3.490436 4.460890 0.000000 11 O 2.683817 3.925411 5.652300 1.208863 5.023457 12 O 3.867338 4.501776 4.374939 5.107330 1.206547 13 O 3.303140 2.464474 4.659473 1.382229 5.337697 14 O 2.219874 4.344559 4.067364 4.107300 1.378931 15 C 4.545681 3.798399 6.081092 2.412003 6.645344 16 H 4.930442 4.128892 6.558887 2.792107 6.717025 17 H 4.659148 4.564735 6.650686 2.618216 7.067012 18 H 5.268589 3.986856 6.228288 3.252998 7.291586 19 C 3.041282 5.386173 5.477452 4.590983 2.416959 20 H 2.891019 5.114033 5.709513 3.955213 2.869579 21 H 4.011612 5.998356 5.974214 5.489012 2.576997 22 H 3.324422 6.065702 5.983534 5.015563 3.234613 11 12 13 14 15 11 O 0.000000 12 O 5.575775 0.000000 13 O 2.262335 5.937158 0.000000 14 O 4.438336 2.266075 5.232412 0.000000 15 C 2.677679 7.143208 1.452548 6.477074 0.000000 16 H 2.862433 7.036936 2.079914 6.629026 1.094178 17 H 2.497694 7.636186 2.101441 6.687807 1.095671 18 H 3.706927 7.816205 2.002636 7.233022 1.094737 19 C 4.556532 2.699912 5.853372 1.454342 6.902127 20 H 3.757259 3.031785 5.229745 2.071161 6.134902 21 H 5.483707 2.416800 6.686573 2.110039 7.734057 22 H 4.860909 3.686952 6.344280 2.007816 7.358743 16 17 18 19 20 16 H 0.000000 17 H 1.801518 0.000000 18 H 1.815390 1.815702 0.000000 19 C 6.897478 7.005957 7.794094 0.000000 20 H 6.029909 6.224111 7.086768 1.095063 0.000000 21 H 7.632965 7.915483 8.614572 1.095668 1.804963 22 H 7.451015 7.315650 8.266719 1.094948 1.814317 21 22 21 H 0.000000 22 H 1.815306 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 0.957289 -2.065955 -0.429537 2 6 0 2.169363 -1.532849 -0.255340 3 6 0 -0.665135 -0.203804 -0.531603 4 6 0 -0.321562 -1.422211 -0.100204 5 1 0 3.087719 -2.073586 -0.509548 6 1 0 0.004695 0.419387 -1.145572 7 1 0 -1.001325 -2.026976 0.516969 8 1 0 0.852408 -3.081999 -0.835740 9 6 0 -1.948719 0.450100 -0.208329 10 6 0 2.431849 -0.196672 0.331908 11 8 0 -2.212971 1.629315 -0.239533 12 8 0 2.877139 0.072326 1.420536 13 8 0 -2.894455 -0.492829 0.148078 14 8 0 2.127105 0.773240 -0.599678 15 6 0 -4.207848 0.009203 0.512576 16 1 0 -4.148883 0.453566 1.510719 17 1 0 -4.549910 0.747931 -0.220752 18 1 0 -4.824208 -0.895459 0.500913 19 6 0 2.312528 2.158547 -0.197617 20 1 0 1.403228 2.482185 0.319679 21 1 0 3.190144 2.263404 0.449904 22 1 0 2.444988 2.676974 -1.152918 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6033851 0.4888976 0.4098631 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 409.8195508143 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\vhp115\AMy work\AAyear 3 transition structures\extension\ex_reacOpt_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000018 0.000035 0.000070 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224417528656 A.U. after 9 cycles NFock= 8 Conv=0.60D-08 -V/T= 0.9943 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 0.000004120 0.000031526 -0.000006124 2 6 0.000005336 -0.000010300 0.000008625 3 6 -0.000003482 -0.000002848 -0.000002975 4 6 -0.000010311 -0.000009890 -0.000007810 5 1 -0.000001434 0.000001671 0.000001974 6 1 -0.000000534 -0.000002337 0.000003957 7 1 0.000002154 0.000002891 0.000007614 8 1 -0.000002692 -0.000011449 0.000000358 9 6 0.000019070 0.000018463 0.000013417 10 6 0.000007215 -0.000015620 -0.000030558 11 8 -0.000002401 -0.000009241 -0.000003919 12 8 -0.000003753 0.000002668 0.000012882 13 8 -0.000006821 -0.000005457 -0.000014249 14 8 -0.000007381 0.000018496 0.000008401 15 6 0.000001313 -0.000006335 0.000006061 16 1 0.000000948 -0.000002687 -0.000002041 17 1 -0.000002241 0.000004764 -0.000001026 18 1 -0.000001731 0.000001689 0.000002410 19 6 0.000000965 -0.000010969 0.000006366 20 1 -0.000001497 0.000000152 0.000000516 21 1 0.000000175 0.000003086 -0.000002946 22 1 0.000002983 0.000001726 -0.000000934 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031526 RMS 0.000008938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017076 RMS 0.000004914 Search for a local minimum. Step number 15 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -5.13D-08 DEPred=-2.96D-08 R= 1.73D+00 Trust test= 1.73D+00 RLast= 4.18D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 0 0 0 Eigenvalues --- 0.00085 0.00150 0.00325 0.00980 0.01056 Eigenvalues --- 0.01895 0.01951 0.02068 0.02082 0.02366 Eigenvalues --- 0.02791 0.03260 0.03534 0.05063 0.05248 Eigenvalues --- 0.10259 0.10273 0.10886 0.10911 0.15458 Eigenvalues --- 0.15891 0.15996 0.16000 0.16001 0.16004 Eigenvalues --- 0.16023 0.16060 0.16103 0.16338 0.19539 Eigenvalues --- 0.21851 0.21962 0.24143 0.24471 0.24831 Eigenvalues --- 0.24952 0.25104 0.25169 0.27012 0.33476 Eigenvalues --- 0.33677 0.33916 0.34140 0.34157 0.34234 Eigenvalues --- 0.34245 0.34282 0.34321 0.34564 0.34679 Eigenvalues --- 0.35443 0.37949 0.38226 0.39185 0.49057 Eigenvalues --- 0.49459 0.58746 0.65823 1.00070 1.01562 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-5.14120779D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.86045 -0.88215 -0.09352 0.15358 -0.03836 Iteration 1 RMS(Cart)= 0.00083257 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52381 0.00000 0.00003 -0.00001 0.00002 2.52383 R2 2.77624 0.00000 -0.00002 0.00001 -0.00001 2.77623 R3 2.07728 -0.00001 -0.00006 0.00000 -0.00006 2.07722 R4 2.07043 0.00000 0.00000 0.00001 0.00001 2.07045 R5 2.80236 0.00000 0.00000 -0.00001 -0.00001 2.80235 R6 2.52734 0.00000 -0.00002 0.00003 0.00001 2.52735 R7 2.08213 0.00000 0.00001 0.00000 0.00001 2.08214 R8 2.78995 0.00001 -0.00002 0.00004 0.00001 2.78996 R9 2.07760 0.00001 0.00003 0.00002 0.00005 2.07765 R10 2.28442 0.00001 0.00001 0.00000 0.00002 2.28444 R11 2.61204 -0.00001 -0.00001 -0.00002 -0.00003 2.61201 R12 2.28004 0.00001 0.00002 0.00000 0.00002 2.28007 R13 2.60580 -0.00002 -0.00004 -0.00001 -0.00005 2.60575 R14 2.74492 0.00000 0.00001 -0.00001 0.00000 2.74492 R15 2.74831 0.00001 0.00001 0.00001 0.00002 2.74833 R16 2.06770 0.00000 0.00000 0.00000 0.00000 2.06770 R17 2.07052 0.00000 0.00000 -0.00001 -0.00001 2.07050 R18 2.06875 0.00000 0.00000 0.00000 0.00000 2.06876 R19 2.06937 0.00000 0.00001 -0.00001 0.00000 2.06937 R20 2.07051 0.00000 -0.00001 -0.00001 -0.00001 2.07050 R21 2.06915 0.00000 0.00000 0.00000 0.00000 2.06915 A1 2.19674 -0.00001 -0.00004 -0.00003 -0.00006 2.19668 A2 2.09872 0.00001 -0.00006 0.00002 -0.00005 2.09868 A3 1.98755 0.00001 0.00010 0.00001 0.00011 1.98766 A4 2.13346 0.00000 -0.00006 0.00000 -0.00006 2.13340 A5 2.17968 0.00001 0.00010 0.00000 0.00009 2.17978 A6 1.96949 0.00000 -0.00003 0.00000 -0.00004 1.96945 A7 2.13986 0.00000 0.00001 0.00000 0.00001 2.13987 A8 2.16063 0.00000 0.00001 0.00001 0.00002 2.16065 A9 1.98236 0.00000 -0.00002 -0.00001 -0.00003 1.98233 A10 2.15377 0.00001 0.00013 0.00001 0.00014 2.15391 A11 2.00757 -0.00001 -0.00004 -0.00001 -0.00005 2.00752 A12 2.12160 0.00000 -0.00009 0.00000 -0.00008 2.12151 A13 2.23502 -0.00001 -0.00005 -0.00001 -0.00006 2.23496 A14 1.92749 0.00001 0.00005 0.00002 0.00007 1.92756 A15 2.12062 0.00000 0.00000 -0.00001 -0.00001 2.12062 A16 2.24402 -0.00001 -0.00007 -0.00002 -0.00009 2.24393 A17 1.90405 0.00000 0.00006 0.00001 0.00007 1.90412 A18 2.13448 0.00001 0.00001 0.00002 0.00002 2.13450 A19 2.03487 0.00000 -0.00002 -0.00003 -0.00005 2.03482 A20 2.04322 0.00000 -0.00004 -0.00001 -0.00004 2.04318 A21 1.89710 0.00001 0.00008 0.00005 0.00013 1.89723 A22 1.92555 -0.00001 -0.00004 -0.00006 -0.00011 1.92545 A23 1.79343 0.00000 -0.00002 -0.00003 -0.00005 1.79338 A24 1.93217 0.00000 0.00000 0.00000 0.00000 1.93218 A25 1.95591 0.00000 0.00000 0.00001 0.00001 1.95592 A26 1.95439 0.00000 -0.00001 0.00002 0.00001 1.95440 A27 1.88204 0.00000 0.00004 0.00004 0.00008 1.88212 A28 1.93549 0.00000 -0.00003 -0.00003 -0.00006 1.93543 A29 1.79797 0.00000 -0.00003 -0.00003 -0.00006 1.79791 A30 1.93655 0.00000 0.00000 0.00000 0.00001 1.93655 A31 1.95267 0.00000 0.00001 0.00000 0.00001 1.95268 A32 1.95347 0.00000 0.00000 0.00002 0.00002 1.95349 D1 3.12605 0.00000 0.00006 -0.00002 0.00004 3.12609 D2 0.02285 0.00000 0.00009 0.00001 0.00010 0.02295 D3 0.00525 0.00000 0.00000 0.00004 0.00004 0.00529 D4 -3.09795 0.00000 0.00003 0.00007 0.00010 -3.09785 D5 0.91798 0.00000 -0.00075 -0.00005 -0.00081 0.91718 D6 -2.24715 0.00000 -0.00083 -0.00004 -0.00087 -2.24802 D7 -2.24325 0.00000 -0.00070 -0.00011 -0.00081 -2.24406 D8 0.87480 0.00000 -0.00078 -0.00009 -0.00087 0.87393 D9 1.86343 0.00000 -0.00043 -0.00005 -0.00048 1.86296 D10 -1.31648 0.00000 -0.00042 -0.00005 -0.00047 -1.31695 D11 -1.24292 0.00000 -0.00040 -0.00002 -0.00043 -1.24335 D12 1.86034 0.00000 -0.00040 -0.00002 -0.00041 1.85993 D13 -0.03170 0.00000 0.00026 -0.00004 0.00022 -0.03148 D14 3.13493 0.00000 0.00034 -0.00005 0.00029 3.13522 D15 3.13933 0.00000 0.00010 -0.00003 0.00007 3.13940 D16 0.02277 0.00000 0.00018 -0.00004 0.00014 0.02291 D17 2.77247 0.00000 0.00016 0.00002 0.00019 2.77265 D18 -0.38025 0.00000 0.00016 0.00005 0.00021 -0.38005 D19 -0.34207 0.00000 0.00002 0.00003 0.00005 -0.34202 D20 2.78839 0.00000 0.00001 0.00006 0.00007 2.78846 D21 3.12697 0.00000 0.00009 0.00001 0.00010 3.12707 D22 -0.02490 0.00000 0.00008 0.00003 0.00012 -0.02478 D23 3.13341 0.00000 0.00005 0.00000 0.00005 3.13346 D24 -0.04363 0.00000 0.00006 0.00000 0.00006 -0.04357 D25 -1.30540 0.00001 0.00104 0.00088 0.00192 -1.30349 D26 0.81623 0.00001 0.00106 0.00088 0.00194 0.81816 D27 2.90264 0.00000 0.00102 0.00085 0.00187 2.90451 D28 -1.49155 0.00000 0.00066 0.00060 0.00126 -1.49029 D29 0.63192 0.00000 0.00067 0.00061 0.00128 0.63320 D30 2.72456 0.00000 0.00065 0.00059 0.00124 2.72579 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002610 0.001800 NO RMS Displacement 0.000833 0.001200 YES Predicted change in Energy=-2.312904D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.873246 0.223379 0.075026 2 6 0 -2.116380 -0.217284 0.285109 3 6 0 0.538374 -1.745258 -0.417442 4 6 0 0.354840 -0.573172 0.199981 5 1 0 -2.991663 0.434567 0.188257 6 1 0 -0.236564 -2.213214 -1.045532 7 1 0 1.138176 -0.124679 0.827686 8 1 0 -0.696974 1.272766 -0.200635 9 6 0 1.769698 -2.551343 -0.300064 10 6 0 -2.467875 -1.593479 0.711309 11 8 0 1.909233 -3.733584 -0.510318 12 8 0 -2.853257 -1.971418 1.790394 13 8 0 2.831131 -1.757130 0.091218 14 8 0 -2.336218 -2.446326 -0.364189 15 6 0 4.110600 -2.422058 0.266492 16 1 0 4.082914 -2.996430 1.197383 17 1 0 4.319065 -3.077016 -0.586767 18 1 0 4.812965 -1.584105 0.321006 19 6 0 -2.630631 -3.851860 -0.134094 20 1 0 -1.722481 -4.325816 0.252936 21 1 0 -3.462839 -3.966685 0.569269 22 1 0 -2.887065 -4.216948 -1.134025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335553 0.000000 3 C 2.471988 3.142610 0.000000 4 C 1.469116 2.498166 1.337415 0.000000 5 H 2.131927 1.095633 4.192812 3.494962 0.000000 6 H 2.756447 3.047630 1.101821 2.142615 4.015414 7 H 2.175651 3.300772 2.129878 1.099443 4.216301 8 H 1.099215 2.114452 3.268265 2.162012 2.473744 9 C 3.850315 4.570761 1.476383 2.482947 5.641336 10 C 2.499734 1.482939 3.214755 3.044701 2.158914 11 O 4.872614 5.403945 2.416882 3.592890 6.471497 12 O 3.417611 2.426079 4.053252 3.844008 2.893919 13 O 4.200605 5.185227 2.348533 2.746925 6.222369 14 O 3.075796 2.332069 2.959326 3.326978 3.005720 15 C 5.645681 6.605805 3.699544 4.186709 7.655624 16 H 6.015844 6.854717 4.091070 4.556921 7.927151 17 H 6.187945 7.095997 4.011966 4.754290 8.147307 18 H 5.971641 7.062953 4.340899 4.572910 8.062560 19 C 4.442939 3.694635 3.815842 4.446846 4.313666 20 H 4.631201 4.127496 3.495733 4.289568 4.927094 21 H 4.950445 3.993959 4.681671 5.121228 4.442769 22 H 5.023323 4.313376 4.284434 5.056345 4.836937 6 7 8 9 10 6 H 0.000000 7 H 3.124233 0.000000 8 H 3.616335 2.525485 0.000000 9 C 2.166827 2.749425 4.551721 0.000000 10 C 2.906770 3.895448 3.490428 4.460650 0.000000 11 O 2.683733 3.925427 5.652588 1.208871 5.023096 12 O 3.866268 4.502087 4.374755 5.106666 1.206558 13 O 3.303175 2.464422 4.659718 1.382214 5.337673 14 O 2.219711 4.345345 4.067617 4.107759 1.378905 15 C 4.545642 3.798447 6.081341 2.411955 6.645355 16 H 4.929705 4.129784 6.559560 2.791312 6.716947 17 H 4.659439 4.564540 6.650590 2.618740 7.067420 18 H 5.268865 3.986317 6.228423 3.253114 7.291300 19 C 3.040960 5.387096 5.477704 4.591491 2.416916 20 H 2.890857 5.115002 5.709773 3.955992 2.869038 21 H 4.011371 5.999761 5.974496 5.489843 2.577254 22 H 3.323844 6.066098 5.983700 5.015493 3.234744 11 12 13 14 15 11 O 0.000000 12 O 5.574928 0.000000 13 O 2.262324 5.936782 0.000000 14 O 4.438720 2.266076 5.232960 0.000000 15 C 2.677602 7.142875 1.452547 6.477639 0.000000 16 H 2.860862 7.036532 2.080007 6.629207 1.094179 17 H 2.498842 7.636455 2.101359 6.688804 1.095664 18 H 3.707157 7.815374 2.002600 7.233514 1.094739 19 C 4.556962 2.699867 5.854016 1.454355 6.902826 20 H 3.758010 3.030779 5.230647 2.071231 6.135903 21 H 5.484433 2.417401 6.687654 2.110003 7.735278 22 H 4.860774 3.687245 6.344264 2.007780 7.358696 16 17 18 19 20 16 H 0.000000 17 H 1.801514 0.000000 18 H 1.815399 1.815701 0.000000 19 C 6.897557 7.007394 7.794675 0.000000 20 H 6.030079 6.226144 7.087571 1.095064 0.000000 21 H 7.633762 7.917446 8.615524 1.095662 1.804962 22 H 7.450218 7.316231 8.266767 1.094947 1.814324 21 22 21 H 0.000000 22 H 1.815312 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 0.957143 -2.066176 -0.429390 2 6 0 2.169178 -1.532965 -0.255156 3 6 0 -0.665044 -0.203687 -0.531212 4 6 0 -0.321731 -1.422356 -0.100330 5 1 0 3.087563 -2.073748 -0.509191 6 1 0 0.004991 0.419716 -1.144753 7 1 0 -1.001888 -2.027374 0.516205 8 1 0 0.852420 -3.082288 -0.835375 9 6 0 -1.948670 0.450207 -0.208046 10 6 0 2.431663 -0.196722 0.331925 11 8 0 -2.212755 1.629475 -0.238934 12 8 0 2.876503 0.072314 1.420741 13 8 0 -2.894617 -0.492692 0.147821 14 8 0 2.127584 0.773102 -0.599931 15 6 0 -4.208051 0.009462 0.512000 16 1 0 -4.149035 0.455377 1.509449 17 1 0 -4.550505 0.746942 -0.222390 18 1 0 -4.824092 -0.895438 0.501842 19 6 0 2.313219 2.158418 -0.197950 20 1 0 1.404326 2.482050 0.320066 21 1 0 3.191341 2.263247 0.448879 22 1 0 2.444926 2.676833 -1.153360 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6033429 0.4888922 0.4098491 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 409.8173041899 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\vhp115\AMy work\AAyear 3 transition structures\extension\ex_reacOpt_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000024 0.000020 0.000039 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224417568534 A.U. after 8 cycles NFock= 7 Conv=0.79D-08 -V/T= 0.9943 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 -0.000011432 -0.000003255 -0.000004901 2 6 0.000004946 0.000003958 0.000000795 3 6 -0.000004971 0.000008284 -0.000007550 4 6 0.000012390 -0.000002662 -0.000005138 5 1 -0.000001937 0.000001045 0.000002544 6 1 -0.000001251 -0.000002753 0.000009078 7 1 -0.000005415 -0.000003748 0.000008883 8 1 0.000005445 -0.000000525 -0.000004357 9 6 0.000005455 0.000005528 0.000007986 10 6 0.000006855 -0.000007466 0.000000229 11 8 -0.000000907 -0.000000964 -0.000002186 12 8 -0.000001845 0.000000458 -0.000000442 13 8 -0.000006504 0.000001840 -0.000012442 14 8 -0.000007102 0.000007212 -0.000000479 15 6 0.000004306 -0.000005446 0.000005565 16 1 0.000001531 -0.000003283 -0.000002045 17 1 -0.000001853 0.000003514 -0.000000148 18 1 -0.000001662 0.000001433 0.000002852 19 6 0.000003285 -0.000006254 0.000005238 20 1 -0.000002829 -0.000000484 0.000000538 21 1 0.000000725 0.000002633 -0.000002350 22 1 0.000002770 0.000000937 -0.000001671 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012442 RMS 0.000004913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008463 RMS 0.000003132 Search for a local minimum. Step number 16 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -3.99D-08 DEPred=-2.31D-08 R= 1.72D+00 Trust test= 1.72D+00 RLast= 4.44D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 0 0 0 Eigenvalues --- 0.00077 0.00107 0.00257 0.00855 0.00985 Eigenvalues --- 0.01866 0.01953 0.02069 0.02083 0.02502 Eigenvalues --- 0.02717 0.03230 0.03791 0.05069 0.05293 Eigenvalues --- 0.10243 0.10273 0.10874 0.10905 0.15405 Eigenvalues --- 0.15838 0.16000 0.16000 0.16002 0.16017 Eigenvalues --- 0.16029 0.16065 0.16116 0.16530 0.21105 Eigenvalues --- 0.21857 0.22010 0.24140 0.24667 0.24869 Eigenvalues --- 0.24933 0.25142 0.25197 0.27200 0.33425 Eigenvalues --- 0.33745 0.33946 0.34143 0.34176 0.34244 Eigenvalues --- 0.34267 0.34282 0.34321 0.34598 0.35103 Eigenvalues --- 0.35532 0.38013 0.38213 0.39349 0.48323 Eigenvalues --- 0.49251 0.59177 0.66908 1.00036 1.01633 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-3.25225488D-09. DidBck=F Rises=F RFO-DIIS coefs: 2.13633 -1.04091 -0.29088 0.23149 -0.03604 Iteration 1 RMS(Cart)= 0.00142202 RMS(Int)= 0.00000183 Iteration 2 RMS(Cart)= 0.00000188 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52383 0.00000 0.00001 0.00002 0.00002 2.52385 R2 2.77623 0.00000 -0.00002 0.00000 -0.00001 2.77621 R3 2.07722 0.00000 -0.00009 0.00001 -0.00008 2.07714 R4 2.07045 0.00000 0.00001 0.00001 0.00002 2.07047 R5 2.80235 0.00000 -0.00002 0.00002 0.00000 2.80235 R6 2.52735 -0.00001 0.00000 -0.00002 -0.00002 2.52733 R7 2.08214 0.00000 0.00001 -0.00001 0.00000 2.08214 R8 2.78996 0.00000 0.00002 -0.00002 0.00000 2.78996 R9 2.07765 0.00000 0.00005 -0.00001 0.00005 2.07769 R10 2.28444 0.00000 0.00002 0.00000 0.00002 2.28446 R11 2.61201 -0.00001 -0.00004 0.00000 -0.00005 2.61196 R12 2.28007 0.00000 0.00003 0.00000 0.00003 2.28009 R13 2.60575 0.00000 -0.00007 0.00000 -0.00007 2.60568 R14 2.74492 0.00000 0.00001 0.00002 0.00002 2.74494 R15 2.74833 0.00000 0.00004 0.00000 0.00004 2.74837 R16 2.06770 0.00000 0.00000 0.00000 0.00000 2.06770 R17 2.07050 0.00000 -0.00002 -0.00001 -0.00003 2.07048 R18 2.06876 0.00000 0.00000 0.00000 0.00000 2.06876 R19 2.06937 0.00000 0.00000 0.00000 0.00000 2.06937 R20 2.07050 0.00000 -0.00001 -0.00001 -0.00002 2.07048 R21 2.06915 0.00000 0.00000 0.00000 0.00000 2.06915 A1 2.19668 0.00000 -0.00010 0.00000 -0.00009 2.19659 A2 2.09868 0.00001 -0.00003 0.00002 -0.00001 2.09867 A3 1.98766 0.00000 0.00012 -0.00002 0.00010 1.98776 A4 2.13340 0.00000 -0.00007 0.00001 -0.00006 2.13335 A5 2.17978 0.00000 0.00011 -0.00001 0.00010 2.17987 A6 1.96945 0.00000 -0.00004 0.00000 -0.00004 1.96941 A7 2.13987 0.00000 0.00001 0.00001 0.00002 2.13989 A8 2.16065 0.00000 0.00003 -0.00001 0.00001 2.16067 A9 1.98233 0.00000 -0.00004 0.00000 -0.00003 1.98230 A10 2.15391 -0.00001 0.00015 -0.00002 0.00014 2.15404 A11 2.00752 0.00000 -0.00008 0.00002 -0.00006 2.00746 A12 2.12151 0.00001 -0.00008 0.00000 -0.00008 2.12144 A13 2.23496 0.00000 -0.00009 -0.00001 -0.00009 2.23486 A14 1.92756 0.00000 0.00009 0.00000 0.00008 1.92764 A15 2.12062 0.00000 0.00000 0.00001 0.00001 2.12062 A16 2.24393 0.00000 -0.00011 0.00000 -0.00011 2.24381 A17 1.90412 0.00000 0.00008 0.00001 0.00008 1.90420 A18 2.13450 0.00000 0.00004 -0.00001 0.00003 2.13453 A19 2.03482 0.00000 -0.00004 -0.00001 -0.00005 2.03477 A20 2.04318 0.00000 -0.00004 -0.00002 -0.00006 2.04311 A21 1.89723 0.00001 0.00014 0.00009 0.00022 1.89745 A22 1.92545 0.00000 -0.00011 -0.00006 -0.00017 1.92528 A23 1.79338 0.00000 -0.00005 -0.00003 -0.00008 1.79330 A24 1.93218 0.00000 0.00001 -0.00001 -0.00001 1.93217 A25 1.95592 0.00000 0.00001 0.00000 0.00001 1.95593 A26 1.95440 0.00000 0.00001 0.00001 0.00002 1.95442 A27 1.88212 0.00000 0.00008 0.00006 0.00014 1.88226 A28 1.93543 0.00000 -0.00007 -0.00004 -0.00011 1.93532 A29 1.79791 0.00000 -0.00007 -0.00004 -0.00010 1.79781 A30 1.93655 0.00000 0.00002 0.00000 0.00001 1.93657 A31 1.95268 0.00000 0.00001 0.00000 0.00001 1.95269 A32 1.95349 0.00000 0.00002 0.00002 0.00004 1.95353 D1 3.12609 0.00000 -0.00001 0.00003 0.00002 3.12611 D2 0.02295 0.00000 0.00005 0.00001 0.00006 0.02301 D3 0.00529 0.00000 0.00000 0.00001 0.00001 0.00530 D4 -3.09785 0.00000 0.00006 -0.00001 0.00005 -3.09780 D5 0.91718 0.00000 -0.00061 -0.00001 -0.00062 0.91655 D6 -2.24802 0.00000 -0.00066 0.00001 -0.00064 -2.24866 D7 -2.24406 0.00000 -0.00062 0.00001 -0.00062 -2.24468 D8 0.87393 0.00000 -0.00067 0.00003 -0.00064 0.87329 D9 1.86296 0.00000 -0.00037 -0.00002 -0.00039 1.86257 D10 -1.31695 0.00000 -0.00038 0.00000 -0.00038 -1.31733 D11 -1.24335 0.00000 -0.00032 -0.00003 -0.00035 -1.24370 D12 1.85993 0.00000 -0.00032 -0.00002 -0.00034 1.85959 D13 -0.03148 0.00000 0.00015 -0.00001 0.00014 -0.03134 D14 3.13522 -0.00001 0.00019 -0.00004 0.00016 3.13537 D15 3.13940 0.00000 0.00002 0.00000 0.00002 3.13941 D16 0.02291 0.00000 0.00006 -0.00003 0.00004 0.02294 D17 2.77265 0.00000 0.00031 0.00001 0.00033 2.77298 D18 -0.38005 0.00000 0.00032 0.00003 0.00035 -0.37969 D19 -0.34202 0.00000 0.00019 0.00002 0.00021 -0.34181 D20 2.78846 0.00000 0.00020 0.00004 0.00024 2.78870 D21 3.12707 0.00000 0.00015 0.00002 0.00018 3.12725 D22 -0.02478 0.00000 0.00016 0.00004 0.00020 -0.02458 D23 3.13346 0.00000 0.00008 -0.00002 0.00006 3.13352 D24 -0.04357 0.00000 0.00007 -0.00001 0.00006 -0.04351 D25 -1.30349 0.00001 0.00203 0.00124 0.00327 -1.30022 D26 0.81816 0.00001 0.00205 0.00125 0.00330 0.82146 D27 2.90451 0.00000 0.00198 0.00122 0.00320 2.90771 D28 -1.49029 0.00000 0.00134 0.00083 0.00217 -1.48813 D29 0.63320 0.00000 0.00137 0.00084 0.00221 0.63541 D30 2.72579 0.00000 0.00132 0.00082 0.00214 2.72794 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.005350 0.001800 NO RMS Displacement 0.001422 0.001200 NO Predicted change in Energy=-2.874487D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.873176 0.223467 0.074798 2 6 0 -2.116251 -0.217352 0.284984 3 6 0 0.538366 -1.745451 -0.417138 4 6 0 0.354938 -0.573039 0.199673 5 1 0 -2.991593 0.434445 0.188181 6 1 0 -0.236682 -2.213788 -1.044807 7 1 0 1.138520 -0.124165 0.826842 8 1 0 -0.697072 1.272840 -0.200864 9 6 0 1.769783 -2.551384 -0.299712 10 6 0 -2.467682 -1.593537 0.711269 11 8 0 1.909292 -3.733692 -0.509672 12 8 0 -2.852661 -1.971367 1.790553 13 8 0 2.831243 -1.757072 0.091205 14 8 0 -2.336543 -2.446418 -0.364217 15 6 0 4.110779 -2.421970 0.266213 16 1 0 4.082407 -2.999015 1.195432 17 1 0 4.320413 -3.074387 -0.588687 18 1 0 4.812677 -1.583831 0.323837 19 6 0 -2.631094 -3.851904 -0.133873 20 1 0 -1.723599 -4.325621 0.254978 21 1 0 -3.464514 -3.966386 0.568090 22 1 0 -2.885749 -4.217466 -1.134086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335565 0.000000 3 C 2.472062 3.142460 0.000000 4 C 1.469109 2.498113 1.337404 0.000000 5 H 2.131914 1.095643 4.192728 3.494914 0.000000 6 H 2.756602 3.047438 1.101820 2.142616 4.015337 7 H 2.175624 3.300883 2.129844 1.099467 4.216368 8 H 1.099175 2.114424 3.268511 2.162043 2.473679 9 C 3.850363 4.570650 1.476382 2.482946 5.641269 10 C 2.499810 1.482939 3.214453 3.044722 2.158892 11 O 4.872663 5.403806 2.416837 3.592897 6.471402 12 O 3.417524 2.426027 4.052654 3.843815 2.893929 13 O 4.200658 5.185170 2.348581 2.746959 6.222344 14 O 3.076113 2.332108 2.959605 3.327401 3.005596 15 C 5.645776 6.605800 3.699565 4.186802 7.655644 16 H 6.016479 6.854920 4.090481 4.557512 7.927464 17 H 6.187845 7.096238 4.012403 4.754287 8.147445 18 H 5.971371 7.062493 4.341071 4.572587 8.062163 19 C 4.443250 3.694655 3.816132 4.447314 4.313522 20 H 4.631402 4.127100 3.496499 4.290133 4.926510 21 H 4.951085 3.994149 4.682550 5.122377 4.442443 22 H 5.023319 4.313560 4.283624 5.055968 4.837341 6 7 8 9 10 6 H 0.000000 7 H 3.124224 0.000000 8 H 3.616736 2.525312 0.000000 9 C 2.166804 2.749365 4.551905 0.000000 10 C 2.906179 3.895780 3.490439 4.460455 0.000000 11 O 2.683595 3.925435 5.652775 1.208882 5.022834 12 O 3.865408 4.502268 4.374606 5.106135 1.206572 13 O 3.303223 2.464317 4.659902 1.382189 5.337586 14 O 2.219625 4.345980 4.067854 4.108174 1.378867 15 C 4.545606 3.798491 6.081548 2.411904 6.645338 16 H 4.928467 4.131234 6.560626 2.789993 6.716655 17 H 4.660021 4.564206 6.650109 2.619686 7.068312 18 H 5.269351 3.985357 6.228420 3.253333 7.290666 19 C 3.040795 5.387857 5.477950 4.592012 2.416856 20 H 2.891401 5.115758 5.710019 3.957185 2.868126 21 H 4.011475 6.001461 5.974907 5.491191 2.577710 22 H 3.322687 6.065895 5.983700 5.014577 3.234984 11 12 13 14 15 11 O 0.000000 12 O 5.574318 0.000000 13 O 2.262316 5.936368 0.000000 14 O 4.439071 2.266072 5.233414 0.000000 15 C 2.677528 7.142559 1.452559 6.478118 0.000000 16 H 2.858244 7.036008 2.080180 6.628785 1.094182 17 H 2.500886 7.637436 2.101238 6.690277 1.095650 18 H 3.707597 7.814016 2.002551 7.233867 1.094741 19 C 4.557445 2.699802 5.854580 1.454376 6.903451 20 H 3.759384 3.029073 5.231716 2.071354 6.137099 21 H 5.485755 2.418446 6.689174 2.109933 7.737016 22 H 4.859666 3.687759 6.343412 2.007718 7.357720 16 17 18 19 20 16 H 0.000000 17 H 1.801502 0.000000 18 H 1.815411 1.815704 0.000000 19 C 6.896780 7.009625 7.795087 0.000000 20 H 6.029432 6.229562 7.088375 1.095062 0.000000 21 H 7.634486 7.920788 8.616734 1.095649 1.804958 22 H 7.447582 7.316615 8.266035 1.094947 1.814328 21 22 21 H 0.000000 22 H 1.815327 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 0.957000 -2.066364 -0.429328 2 6 0 2.168998 -1.533057 -0.255029 3 6 0 -0.664982 -0.203585 -0.530924 4 6 0 -0.321875 -1.422455 -0.100479 5 1 0 3.087415 -2.073880 -0.508907 6 1 0 0.005212 0.420013 -1.144092 7 1 0 -1.002336 -2.027664 0.515576 8 1 0 0.852393 -3.082504 -0.835162 9 6 0 -1.948652 0.450268 -0.207855 10 6 0 2.431491 -0.196761 0.331928 11 8 0 -2.212624 1.629576 -0.238641 12 8 0 2.875954 0.072251 1.420920 13 8 0 -2.894709 -0.492573 0.147776 14 8 0 2.127997 0.773014 -0.600114 15 6 0 -4.208209 0.009712 0.511586 16 1 0 -4.148897 0.458712 1.507636 17 1 0 -4.551685 0.744685 -0.224816 18 1 0 -4.823541 -0.895702 0.504572 19 6 0 2.313864 2.158318 -0.198125 20 1 0 1.405815 2.481676 0.321534 21 1 0 3.193087 2.263173 0.447181 22 1 0 2.443786 2.676895 -1.153692 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6032971 0.4888855 0.4098381 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 409.8151798052 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\vhp115\AMy work\AAyear 3 transition structures\extension\ex_reacOpt_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000032 0.000012 0.000033 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224417619644 A.U. after 9 cycles NFock= 8 Conv=0.59D-08 -V/T= 0.9943 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 -0.000031637 -0.000043227 -0.000001702 2 6 0.000004076 0.000018503 -0.000008883 3 6 -0.000006674 0.000005968 -0.000018782 4 6 0.000031660 0.000022978 0.000010148 5 1 -0.000000853 -0.000000574 0.000002978 6 1 -0.000003785 -0.000003801 0.000010323 7 1 -0.000011391 -0.000008083 0.000007988 8 1 0.000011942 0.000013389 -0.000008569 9 6 -0.000007020 -0.000020781 -0.000000687 10 6 0.000005888 0.000008674 0.000038524 11 8 0.000004494 0.000010320 0.000001246 12 8 0.000001155 -0.000002207 -0.000017001 13 8 0.000005570 0.000007838 -0.000008308 14 8 -0.000005935 -0.000009967 -0.000013413 15 6 0.000001263 -0.000002188 0.000003965 16 1 0.000001224 -0.000003550 -0.000002205 17 1 -0.000002878 0.000002822 0.000001049 18 1 -0.000002476 0.000000943 0.000002994 19 6 0.000006351 0.000003239 0.000002656 20 1 -0.000003887 -0.000001361 0.000000830 21 1 0.000000724 0.000001160 -0.000000984 22 1 0.000002188 -0.000000096 -0.000002166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043227 RMS 0.000011879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020543 RMS 0.000006489 Search for a local minimum. Step number 17 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -5.11D-08 DEPred=-2.87D-08 R= 1.78D+00 Trust test= 1.78D+00 RLast= 6.99D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 0 0 Eigenvalues --- 0.00049 0.00093 0.00229 0.00646 0.00984 Eigenvalues --- 0.01781 0.01954 0.02069 0.02084 0.02347 Eigenvalues --- 0.02776 0.03237 0.03671 0.05074 0.05267 Eigenvalues --- 0.10254 0.10280 0.10873 0.10907 0.15428 Eigenvalues --- 0.15818 0.16000 0.16000 0.16003 0.16018 Eigenvalues --- 0.16034 0.16058 0.16138 0.16359 0.21802 Eigenvalues --- 0.21976 0.23561 0.24310 0.24507 0.24921 Eigenvalues --- 0.25063 0.25179 0.26143 0.28563 0.33458 Eigenvalues --- 0.33897 0.34091 0.34144 0.34214 0.34244 Eigenvalues --- 0.34282 0.34321 0.34492 0.34610 0.35557 Eigenvalues --- 0.37302 0.38069 0.39218 0.39963 0.48859 Eigenvalues --- 0.51843 0.59934 0.67871 1.00705 1.03857 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-6.50386413D-09. DidBck=F Rises=F RFO-DIIS coefs: 3.17675 -2.60440 -0.55352 1.16175 -0.18059 Iteration 1 RMS(Cart)= 0.00314692 RMS(Int)= 0.00000965 Iteration 2 RMS(Cart)= 0.00000992 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52385 -0.00001 0.00003 -0.00004 -0.00001 2.52385 R2 2.77621 0.00000 0.00001 -0.00001 0.00000 2.77622 R3 2.07714 0.00002 -0.00007 0.00001 -0.00007 2.07707 R4 2.07047 0.00000 0.00004 -0.00002 0.00002 2.07048 R5 2.80235 0.00000 0.00002 -0.00002 0.00000 2.80235 R6 2.52733 0.00001 -0.00003 0.00002 0.00000 2.52733 R7 2.08214 0.00000 -0.00001 0.00001 -0.00001 2.08213 R8 2.78996 0.00000 0.00001 0.00002 0.00003 2.78999 R9 2.07769 -0.00001 0.00006 -0.00002 0.00004 2.07773 R10 2.28446 -0.00001 0.00002 0.00000 0.00002 2.28448 R11 2.61196 0.00000 -0.00008 0.00003 -0.00006 2.61190 R12 2.28009 -0.00001 0.00003 -0.00001 0.00002 2.28011 R13 2.60568 0.00001 -0.00010 0.00002 -0.00007 2.60561 R14 2.74494 0.00000 0.00004 -0.00001 0.00003 2.74497 R15 2.74837 0.00000 0.00005 0.00000 0.00005 2.74842 R16 2.06770 0.00000 0.00000 0.00000 0.00001 2.06771 R17 2.07048 0.00000 -0.00005 -0.00001 -0.00006 2.07042 R18 2.06876 0.00000 0.00000 0.00000 0.00000 2.06876 R19 2.06937 0.00000 -0.00002 0.00000 -0.00002 2.06935 R20 2.07048 0.00000 -0.00004 0.00000 -0.00005 2.07043 R21 2.06915 0.00000 0.00000 0.00001 0.00001 2.06916 A1 2.19659 0.00001 -0.00014 0.00005 -0.00009 2.19650 A2 2.09867 0.00001 0.00007 -0.00003 0.00003 2.09870 A3 1.98776 -0.00001 0.00007 -0.00001 0.00006 1.98782 A4 2.13335 0.00001 -0.00003 0.00000 -0.00003 2.13332 A5 2.17987 -0.00002 0.00007 -0.00002 0.00006 2.17993 A6 1.96941 0.00001 -0.00004 0.00001 -0.00003 1.96938 A7 2.13989 0.00000 0.00003 -0.00001 0.00002 2.13991 A8 2.16067 0.00000 0.00001 0.00001 0.00002 2.16068 A9 1.98230 0.00000 -0.00003 0.00000 -0.00004 1.98226 A10 2.15404 -0.00002 0.00011 -0.00001 0.00010 2.15414 A11 2.00746 0.00001 -0.00006 0.00000 -0.00006 2.00740 A12 2.12144 0.00001 -0.00004 0.00001 -0.00003 2.12140 A13 2.23486 0.00001 -0.00011 0.00002 -0.00009 2.23477 A14 1.92764 -0.00001 0.00010 0.00001 0.00011 1.92775 A15 2.12062 0.00000 0.00002 -0.00003 -0.00002 2.12061 A16 2.24381 0.00001 -0.00013 0.00003 -0.00010 2.24371 A17 1.90420 -0.00001 0.00009 -0.00001 0.00007 1.90427 A18 2.13453 0.00000 0.00004 -0.00002 0.00003 2.13456 A19 2.03477 0.00000 -0.00009 -0.00003 -0.00013 2.03464 A20 2.04311 0.00000 -0.00009 -0.00002 -0.00011 2.04300 A21 1.89745 0.00000 0.00035 0.00010 0.00045 1.89791 A22 1.92528 -0.00001 -0.00029 -0.00008 -0.00037 1.92491 A23 1.79330 0.00000 -0.00014 -0.00002 -0.00017 1.79314 A24 1.93217 0.00000 -0.00001 -0.00002 -0.00002 1.93215 A25 1.95593 0.00000 0.00003 0.00000 0.00003 1.95596 A26 1.95442 0.00000 0.00005 0.00002 0.00007 1.95449 A27 1.88226 0.00001 0.00024 0.00008 0.00032 1.88258 A28 1.93532 0.00000 -0.00019 -0.00003 -0.00022 1.93510 A29 1.79781 0.00000 -0.00018 -0.00002 -0.00020 1.79760 A30 1.93657 0.00000 0.00003 -0.00002 0.00001 1.93658 A31 1.95269 0.00000 0.00001 -0.00001 0.00000 1.95270 A32 1.95353 0.00000 0.00008 0.00000 0.00008 1.95361 D1 3.12611 0.00000 -0.00001 -0.00001 -0.00002 3.12609 D2 0.02301 0.00000 0.00001 -0.00001 0.00000 0.02301 D3 0.00530 0.00000 0.00000 -0.00002 -0.00002 0.00528 D4 -3.09780 0.00000 0.00002 -0.00001 0.00000 -3.09780 D5 0.91655 0.00000 -0.00030 0.00007 -0.00023 0.91632 D6 -2.24866 0.00001 -0.00022 0.00003 -0.00019 -2.24886 D7 -2.24468 0.00000 -0.00031 0.00007 -0.00024 -2.24491 D8 0.87329 0.00001 -0.00023 0.00004 -0.00020 0.87309 D9 1.86257 0.00000 -0.00020 -0.00006 -0.00026 1.86231 D10 -1.31733 0.00000 -0.00018 -0.00008 -0.00026 -1.31759 D11 -1.24370 0.00000 -0.00018 -0.00006 -0.00024 -1.24394 D12 1.85959 0.00000 -0.00016 -0.00008 -0.00024 1.85935 D13 -0.03134 0.00000 -0.00005 0.00000 -0.00006 -0.03140 D14 3.13537 -0.00001 -0.00014 0.00004 -0.00010 3.13528 D15 3.13941 0.00000 -0.00008 -0.00003 -0.00010 3.13931 D16 0.02294 0.00000 -0.00016 0.00001 -0.00014 0.02280 D17 2.77298 0.00000 0.00028 0.00043 0.00071 2.77369 D18 -0.37969 0.00000 0.00036 0.00043 0.00079 -0.37891 D19 -0.34181 0.00000 0.00026 0.00041 0.00067 -0.34114 D20 2.78870 0.00000 0.00033 0.00041 0.00074 2.78944 D21 3.12725 0.00000 0.00025 0.00005 0.00030 3.12755 D22 -0.02458 0.00000 0.00031 0.00005 0.00036 -0.02421 D23 3.13352 0.00000 0.00004 0.00002 0.00007 3.13358 D24 -0.04351 0.00000 0.00006 0.00001 0.00006 -0.04345 D25 -1.30022 0.00001 0.00525 0.00150 0.00675 -1.29347 D26 0.82146 0.00000 0.00529 0.00149 0.00678 0.82825 D27 2.90771 0.00000 0.00514 0.00146 0.00660 2.91430 D28 -1.48813 0.00000 0.00354 0.00091 0.00444 -1.48368 D29 0.63541 0.00000 0.00361 0.00092 0.00453 0.63993 D30 2.72794 0.00000 0.00351 0.00090 0.00440 2.73234 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.013079 0.001800 NO RMS Displacement 0.003147 0.001200 NO Predicted change in Energy=-1.630780D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.873154 0.223550 0.074173 2 6 0 -2.116143 -0.217338 0.284702 3 6 0 0.538354 -1.745610 -0.417213 4 6 0 0.354993 -0.572908 0.199062 5 1 0 -2.991555 0.434378 0.187906 6 1 0 -0.236816 -2.214353 -1.044422 7 1 0 1.138717 -0.123706 0.825855 8 1 0 -0.697175 1.272830 -0.201781 9 6 0 1.769905 -2.551367 -0.299799 10 6 0 -2.467439 -1.593428 0.711403 11 8 0 1.909506 -3.733652 -0.509888 12 8 0 -2.851984 -1.970924 1.790971 13 8 0 2.831266 -1.757076 0.091324 14 8 0 -2.336800 -2.446581 -0.363879 15 6 0 4.110852 -2.422028 0.265887 16 1 0 4.080678 -3.005166 1.191243 17 1 0 4.323230 -3.068651 -0.592688 18 1 0 4.811751 -1.583580 0.330758 19 6 0 -2.631441 -3.851970 -0.132899 20 1 0 -1.725369 -4.324969 0.260099 21 1 0 -3.467576 -3.965807 0.565896 22 1 0 -2.881997 -4.218735 -1.133710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335562 0.000000 3 C 2.472127 3.142396 0.000000 4 C 1.469112 2.498055 1.337403 0.000000 5 H 2.131902 1.095651 4.192705 3.494873 0.000000 6 H 2.756729 3.047377 1.101817 2.142623 4.015345 7 H 2.175601 3.300867 2.129842 1.099488 4.216348 8 H 1.099140 2.114412 3.268627 2.162055 2.473670 9 C 3.850426 4.570634 1.476397 2.482970 5.641279 10 C 2.499843 1.482938 3.214300 3.044681 2.158876 11 O 4.872759 5.403858 2.416807 3.592969 6.471460 12 O 3.417437 2.425978 4.052312 3.843609 2.893920 13 O 4.200703 5.185079 2.348656 2.746960 6.222303 14 O 3.076321 2.332138 2.959851 3.327658 3.005511 15 C 5.645897 6.605791 3.699582 4.186906 7.655673 16 H 6.017716 6.855245 4.089214 4.558622 7.928028 17 H 6.187544 7.096853 4.013292 4.754209 8.147799 18 H 5.970737 7.061477 4.341387 4.571815 8.061275 19 C 4.443458 3.694654 3.816436 4.447611 4.313395 20 H 4.631400 4.126250 3.498040 4.290641 4.925426 21 H 4.952123 3.994553 4.684362 5.124292 4.441970 22 H 5.022781 4.313884 4.281181 5.054349 4.838402 6 7 8 9 10 6 H 0.000000 7 H 3.124233 0.000000 8 H 3.616963 2.525242 0.000000 9 C 2.166788 2.749370 4.551986 0.000000 10 C 2.905881 3.895837 3.490441 4.460410 0.000000 11 O 2.683411 3.925562 5.652838 1.208893 5.022923 12 O 3.864947 4.502150 4.374495 5.105888 1.206584 13 O 3.303354 2.464175 4.660058 1.382159 5.337373 14 O 2.219685 4.346313 4.068005 4.108541 1.378828 15 C 4.545576 3.798609 6.081760 2.411797 6.645222 16 H 4.925885 4.134181 6.562747 2.787259 6.715734 17 H 4.661321 4.563561 6.648739 2.621610 7.070370 18 H 5.270392 3.983407 6.228237 3.253774 7.289142 19 C 3.040871 5.388251 5.478112 4.592523 2.416765 20 H 2.893487 5.116022 5.710155 3.959304 2.866297 21 H 4.012296 6.003936 5.975597 5.493748 2.578687 22 H 3.320015 6.064264 5.983245 5.011557 3.235511 11 12 13 14 15 11 O 0.000000 12 O 5.574312 0.000000 13 O 2.262288 5.935812 0.000000 14 O 4.439481 2.266063 5.233692 0.000000 15 C 2.677333 7.142161 1.452575 6.478382 0.000000 16 H 2.852810 7.034993 2.080524 6.626798 1.094186 17 H 2.505024 7.640061 2.100966 6.692932 1.095618 18 H 3.708439 7.811216 2.002436 7.233884 1.094743 19 C 4.558105 2.699675 5.854915 1.454401 6.903788 20 H 3.762294 3.025617 5.233114 2.071603 6.138624 21 H 5.488553 2.420603 6.691720 2.109782 7.739885 22 H 4.856229 3.688809 6.340492 2.007587 7.354384 16 17 18 19 20 16 H 0.000000 17 H 1.801464 0.000000 18 H 1.815436 1.815720 0.000000 19 C 6.893691 7.013733 7.794978 0.000000 20 H 6.026533 6.236276 7.089016 1.095053 0.000000 21 H 7.634790 7.927412 8.618442 1.095624 1.804935 22 H 7.440228 7.316467 8.263320 1.094951 1.814326 21 22 21 H 0.000000 22 H 1.815361 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 0.956989 -2.066433 -0.429470 2 6 0 2.168931 -1.533047 -0.255051 3 6 0 -0.664965 -0.203534 -0.530875 4 6 0 -0.321898 -1.422507 -0.100692 5 1 0 3.087401 -2.073840 -0.508838 6 1 0 0.005301 0.420259 -1.143760 7 1 0 -1.002449 -2.027846 0.515173 8 1 0 0.852455 -3.082541 -0.835307 9 6 0 -1.948738 0.450201 -0.207913 10 6 0 2.431362 -0.196752 0.331934 11 8 0 -2.212830 1.629482 -0.239121 12 8 0 2.875526 0.072149 1.421087 13 8 0 -2.894641 -0.492552 0.148239 14 8 0 2.128275 0.773059 -0.600145 15 6 0 -4.208215 0.009918 0.511585 16 1 0 -4.147946 0.465889 1.504410 17 1 0 -4.554285 0.739180 -0.229220 18 1 0 -4.821867 -0.896665 0.511895 19 6 0 2.314308 2.158304 -0.197937 20 1 0 1.408140 2.480679 0.325587 21 1 0 3.196043 2.263403 0.443849 22 1 0 2.439923 2.677472 -1.153762 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6032322 0.4888732 0.4098343 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 409.8130936279 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\vhp115\AMy work\AAyear 3 transition structures\extension\ex_reacOpt_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000055 -0.000005 0.000006 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224417720728 A.U. after 9 cycles NFock= 8 Conv=0.80D-08 -V/T= 0.9943 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 -0.000030207 -0.000073795 0.000000818 2 6 -0.000008711 0.000028156 -0.000016285 3 6 -0.000000869 0.000008321 -0.000016603 4 6 0.000045205 0.000033197 0.000019017 5 1 0.000000275 -0.000001628 0.000002715 6 1 -0.000004514 -0.000001945 0.000008174 7 1 -0.000014444 -0.000011361 0.000001644 8 1 0.000015370 0.000026333 -0.000011727 9 6 -0.000033622 -0.000045170 -0.000011990 10 6 -0.000000105 0.000025702 0.000076987 11 8 0.000009122 0.000022735 0.000005052 12 8 0.000004543 -0.000006632 -0.000032106 13 8 0.000020139 0.000017146 -0.000001531 14 8 -0.000003382 -0.000033466 -0.000027515 15 6 -0.000003845 0.000003621 0.000002143 16 1 0.000001846 -0.000004111 -0.000001348 17 1 -0.000001562 0.000000593 0.000001345 18 1 -0.000001662 -0.000000287 0.000002836 19 6 0.000009302 0.000017441 -0.000001978 20 1 -0.000003854 -0.000002418 0.000001391 21 1 0.000000252 -0.000000985 0.000000904 22 1 0.000000724 -0.000001447 -0.000001942 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076987 RMS 0.000020436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035930 RMS 0.000010888 Search for a local minimum. Step number 18 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -1.01D-07 DEPred=-1.63D-08 R= 6.20D+00 Trust test= 6.20D+00 RLast= 1.41D-02 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 0 0 Eigenvalues --- 0.00025 0.00090 0.00221 0.00524 0.00985 Eigenvalues --- 0.01745 0.01954 0.02068 0.02084 0.02247 Eigenvalues --- 0.02795 0.03247 0.03454 0.05075 0.05233 Eigenvalues --- 0.10259 0.10284 0.10874 0.10910 0.15440 Eigenvalues --- 0.15794 0.16000 0.16001 0.16003 0.16023 Eigenvalues --- 0.16035 0.16049 0.16174 0.16241 0.21805 Eigenvalues --- 0.21968 0.23523 0.24397 0.24461 0.24903 Eigenvalues --- 0.25088 0.25194 0.26435 0.28866 0.33469 Eigenvalues --- 0.33904 0.34120 0.34144 0.34221 0.34245 Eigenvalues --- 0.34282 0.34322 0.34592 0.34610 0.35545 Eigenvalues --- 0.37136 0.38069 0.39249 0.41086 0.49044 Eigenvalues --- 0.58662 0.61628 0.67131 1.00919 1.07336 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.32912637D-08. DidBck=F Rises=F RFO-DIIS coefs: 4.29341 -5.95959 0.67885 3.50253 -1.51520 Iteration 1 RMS(Cart)= 0.00629802 RMS(Int)= 0.00003865 Iteration 2 RMS(Cart)= 0.00003973 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 2.52385 -0.00001 -0.00009 0.00008 -0.00001 2.52384 R2 2.77622 0.00000 0.00002 0.00001 0.00003 2.77624 R3 2.07707 0.00003 0.00003 0.00004 0.00007 2.07714 R4 2.07048 0.00000 -0.00003 0.00002 -0.00001 2.07047 R5 2.80235 0.00000 0.00000 0.00003 0.00002 2.80237 R6 2.52733 0.00000 0.00000 0.00000 0.00000 2.52733 R7 2.08213 0.00000 -0.00002 0.00000 -0.00001 2.08212 R8 2.78999 -0.00001 0.00003 -0.00003 0.00000 2.78998 R9 2.07773 -0.00001 -0.00005 0.00001 -0.00004 2.07769 R10 2.28448 -0.00002 0.00000 -0.00002 -0.00002 2.28446 R11 2.61190 0.00002 0.00001 0.00003 0.00004 2.61195 R12 2.28011 -0.00003 -0.00002 0.00000 -0.00002 2.28009 R13 2.60561 0.00004 0.00002 0.00004 0.00006 2.60567 R14 2.74497 0.00000 0.00004 -0.00003 0.00001 2.74498 R15 2.74842 -0.00001 0.00002 -0.00005 -0.00002 2.74840 R16 2.06771 0.00000 0.00002 0.00001 0.00003 2.06774 R17 2.07042 0.00000 -0.00011 -0.00001 -0.00011 2.07031 R18 2.06876 0.00000 0.00000 0.00000 0.00000 2.06876 R19 2.06935 0.00000 -0.00003 0.00000 -0.00003 2.06932 R20 2.07043 0.00000 -0.00007 0.00000 -0.00007 2.07036 R21 2.06916 0.00000 0.00003 0.00000 0.00003 2.06919 A1 2.19650 0.00002 0.00007 0.00001 0.00008 2.19658 A2 2.09870 0.00000 0.00007 -0.00001 0.00006 2.09876 A3 1.98782 -0.00002 -0.00013 0.00000 -0.00014 1.98768 A4 2.13332 0.00001 0.00007 0.00000 0.00008 2.13340 A5 2.17993 -0.00002 -0.00011 0.00000 -0.00012 2.17981 A6 1.96938 0.00001 0.00004 0.00000 0.00004 1.96942 A7 2.13991 0.00000 0.00001 -0.00002 -0.00001 2.13991 A8 2.16068 0.00000 0.00000 0.00000 0.00000 2.16068 A9 1.98226 0.00000 -0.00001 0.00001 0.00000 1.98227 A10 2.15414 -0.00003 -0.00011 -0.00001 -0.00012 2.15402 A11 2.00740 0.00002 0.00003 0.00001 0.00004 2.00744 A12 2.12140 0.00001 0.00009 -0.00001 0.00008 2.12149 A13 2.23477 0.00002 0.00001 0.00005 0.00006 2.23483 A14 1.92775 -0.00001 0.00007 -0.00002 0.00005 1.92780 A15 2.12061 -0.00001 -0.00007 -0.00003 -0.00010 2.12050 A16 2.24371 0.00003 0.00005 0.00006 0.00011 2.24382 A17 1.90427 -0.00002 -0.00001 -0.00003 -0.00004 1.90423 A18 2.13456 -0.00001 -0.00005 -0.00003 -0.00007 2.13449 A19 2.03464 0.00000 -0.00021 -0.00004 -0.00025 2.03439 A20 2.04300 0.00000 -0.00016 -0.00004 -0.00020 2.04280 A21 1.89791 0.00000 0.00080 0.00009 0.00088 1.89879 A22 1.92491 0.00000 -0.00063 -0.00005 -0.00068 1.92423 A23 1.79314 0.00000 -0.00027 -0.00002 -0.00028 1.79285 A24 1.93215 0.00000 -0.00009 -0.00001 -0.00010 1.93205 A25 1.95596 0.00000 0.00004 0.00000 0.00004 1.95601 A26 1.95449 0.00000 0.00014 0.00000 0.00014 1.95463 A27 1.88258 0.00001 0.00061 0.00004 0.00065 1.88323 A28 1.93510 0.00000 -0.00035 -0.00002 -0.00037 1.93473 A29 1.79760 0.00000 -0.00031 -0.00002 -0.00033 1.79727 A30 1.93658 0.00000 -0.00004 -0.00001 -0.00005 1.93652 A31 1.95270 0.00000 -0.00003 0.00001 -0.00003 1.95267 A32 1.95361 0.00000 0.00012 0.00001 0.00013 1.95374 D1 3.12609 0.00000 -0.00002 -0.00006 -0.00008 3.12601 D2 0.02301 0.00000 -0.00006 -0.00013 -0.00019 0.02282 D3 0.00528 0.00000 -0.00004 -0.00001 -0.00006 0.00523 D4 -3.09780 0.00000 -0.00008 -0.00008 -0.00017 -3.09796 D5 0.91632 0.00000 0.00068 -0.00011 0.00058 0.91690 D6 -2.24886 0.00001 0.00079 -0.00012 0.00066 -2.24819 D7 -2.24491 0.00000 0.00071 -0.00015 0.00056 -2.24435 D8 0.87309 0.00001 0.00082 -0.00017 0.00065 0.87374 D9 1.86231 0.00000 -0.00011 0.00025 0.00013 1.86244 D10 -1.31759 0.00000 -0.00013 0.00028 0.00014 -1.31745 D11 -1.24394 0.00000 -0.00015 0.00018 0.00003 -1.24391 D12 1.85935 0.00000 -0.00017 0.00021 0.00004 1.85939 D13 -0.03140 0.00000 -0.00038 0.00003 -0.00034 -0.03174 D14 3.13528 -0.00001 -0.00049 0.00005 -0.00043 3.13484 D15 3.13931 0.00000 -0.00027 0.00000 -0.00026 3.13905 D16 0.02280 0.00000 -0.00038 0.00002 -0.00036 0.02244 D17 2.77369 0.00000 0.00139 0.00000 0.00139 2.77509 D18 -0.37891 0.00000 0.00152 0.00007 0.00159 -0.37732 D19 -0.34114 0.00000 0.00149 -0.00003 0.00147 -0.33967 D20 2.78944 0.00000 0.00162 0.00004 0.00166 2.79111 D21 3.12755 0.00000 0.00039 -0.00002 0.00037 3.12792 D22 -0.02421 0.00000 0.00051 0.00005 0.00055 -0.02366 D23 3.13358 0.00000 0.00003 -0.00001 0.00002 3.13360 D24 -0.04345 0.00000 0.00001 0.00002 0.00003 -0.04341 D25 -1.29347 0.00000 0.01181 0.00113 0.01294 -1.28052 D26 0.82825 0.00000 0.01183 0.00113 0.01296 0.84120 D27 2.91430 0.00000 0.01155 0.00110 0.01264 2.92695 D28 -1.48368 0.00000 0.00766 0.00061 0.00827 -1.47542 D29 0.63993 0.00000 0.00778 0.00061 0.00839 0.64833 D30 2.73234 0.00000 0.00758 0.00059 0.00818 2.74052 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.027051 0.001800 NO RMS Displacement 0.006299 0.001200 NO Predicted change in Energy=-6.724689D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.873193 0.223517 0.072843 2 6 0 -2.116119 -0.217130 0.284212 3 6 0 0.538277 -1.745710 -0.418053 4 6 0 0.355034 -0.572819 0.197897 5 1 0 -2.991576 0.434500 0.187301 6 1 0 -0.237109 -2.214765 -1.044751 7 1 0 1.138759 -0.123429 0.824517 8 1 0 -0.697193 1.272587 -0.204044 9 6 0 1.769950 -2.551307 -0.300834 10 6 0 -2.467172 -1.592965 0.711978 11 8 0 1.909945 -3.733372 -0.511830 12 8 0 -2.851311 -1.969874 1.791881 13 8 0 2.830999 -1.757206 0.091602 14 8 0 -2.336825 -2.446820 -0.362822 15 6 0 4.110579 -2.422340 0.265560 16 1 0 4.076586 -3.017569 1.183070 17 1 0 4.328630 -3.057385 -0.600131 18 1 0 4.809501 -1.583504 0.345073 19 6 0 -2.631358 -3.852008 -0.130566 20 1 0 -1.728041 -4.323422 0.270549 21 1 0 -3.472734 -3.964809 0.562018 22 1 0 -2.873824 -4.221262 -1.132470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335557 0.000000 3 C 2.472061 3.142539 0.000000 4 C 1.469125 2.498111 1.337404 0.000000 5 H 2.131939 1.095646 4.192808 3.494939 0.000000 6 H 2.756599 3.047519 1.101810 2.142614 4.015427 7 H 2.175623 3.300748 2.129872 1.099467 4.216277 8 H 1.099177 2.114474 3.268380 2.162003 2.473810 9 C 3.850388 4.570797 1.476395 2.482969 5.641405 10 C 2.499774 1.482951 3.214502 3.044638 2.158912 11 O 4.872851 5.404335 2.416830 3.593127 6.471851 12 O 3.417456 2.426043 4.052575 3.843591 2.894022 13 O 4.200554 5.184873 2.348713 2.746721 6.222147 14 O 3.076154 2.332142 2.959868 3.327520 3.005552 15 C 5.645855 6.605684 3.699526 4.186816 7.655604 16 H 6.019764 6.855654 4.086667 4.560408 7.928887 17 H 6.186774 7.098162 4.015024 4.753881 8.148542 18 H 5.969292 7.059383 4.341892 4.570058 8.059407 19 C 4.443245 3.694570 3.816507 4.447416 4.313345 20 H 4.630821 4.124612 3.500709 4.290862 4.923542 21 H 4.953684 3.995333 4.687553 5.127377 4.441379 22 H 5.021092 4.314415 4.275649 5.050399 4.840638 6 7 8 9 10 6 H 0.000000 7 H 3.124238 0.000000 8 H 3.616641 2.525374 0.000000 9 C 2.166785 2.749438 4.551739 0.000000 10 C 2.906185 3.895502 3.490460 4.460651 0.000000 11 O 2.683284 3.925843 5.652568 1.208882 5.023764 12 O 3.865295 4.501756 4.374642 5.106228 1.206571 13 O 3.303626 2.463751 4.659956 1.382182 5.336896 14 O 2.219839 4.345987 4.067873 4.108572 1.378860 15 C 4.545590 3.798571 6.081750 2.411634 6.644844 16 H 4.920939 4.139497 6.566467 2.782075 6.713582 17 H 4.664082 4.562127 6.645633 2.625365 7.074537 18 H 5.272416 3.979452 6.227557 3.254644 7.285923 19 C 3.041172 5.387788 5.477943 4.592638 2.416632 20 H 2.898159 5.115208 5.709921 3.962677 2.862965 21 H 4.014179 6.007577 5.976688 5.498021 2.580560 22 H 3.314512 6.059938 5.981812 5.004498 3.236557 11 12 13 14 15 11 O 0.000000 12 O 5.575533 0.000000 13 O 2.262234 5.935050 0.000000 14 O 4.439874 2.266035 5.233400 0.000000 15 C 2.676925 7.141589 1.452580 6.478000 0.000000 16 H 2.842427 7.033070 2.081179 6.621735 1.094201 17 H 2.512925 7.645649 2.100442 6.697567 1.095559 18 H 3.709938 7.805804 2.002221 7.233008 1.094742 19 C 4.558824 2.699371 5.854477 1.454388 6.903230 20 H 3.767654 3.019167 5.234723 2.072055 6.140327 21 H 5.493628 2.424561 6.695660 2.109481 7.744271 22 H 4.848471 3.690675 6.333634 2.007329 7.346597 16 17 18 19 20 16 H 0.000000 17 H 1.801365 0.000000 18 H 1.815474 1.815756 0.000000 19 C 6.886105 7.020923 7.793506 0.000000 20 H 6.019272 6.248535 7.088875 1.095037 0.000000 21 H 7.633820 7.939477 8.620505 1.095586 1.804858 22 H 7.424203 7.315281 8.256778 1.094966 1.814309 21 22 21 H 0.000000 22 H 1.815420 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 0.957193 -2.066176 -0.429985 2 6 0 2.169131 -1.532871 -0.255328 3 6 0 -0.665012 -0.203580 -0.531318 4 6 0 -0.321763 -1.422458 -0.101008 5 1 0 3.087647 -2.073526 -0.509217 6 1 0 0.005221 0.420304 -1.144132 7 1 0 -1.002054 -2.027790 0.515114 8 1 0 0.852593 -3.082159 -0.836221 9 6 0 -1.948930 0.449949 -0.208519 10 6 0 2.431378 -0.196682 0.332013 11 8 0 -2.213674 1.629036 -0.241090 12 8 0 2.875468 0.072123 1.421206 13 8 0 -2.894176 -0.492749 0.149611 14 8 0 2.128157 0.773314 -0.599876 15 6 0 -4.207800 0.009936 0.512503 16 1 0 -4.145354 0.479711 1.498753 17 1 0 -4.559403 0.727745 -0.236747 18 1 0 -4.817992 -0.898853 0.527637 19 6 0 2.314098 2.158395 -0.197108 20 1 0 1.411623 2.478512 0.334089 21 1 0 3.200720 2.264259 0.437718 22 1 0 2.431029 2.678923 -1.153312 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6031537 0.4888682 0.4098595 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 409.8137771000 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\vhp115\AMy work\AAyear 3 transition structures\extension\ex_reacOpt_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000103 -0.000042 -0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224417876829 A.U. after 10 cycles NFock= 9 Conv=0.47D-08 -V/T= 0.9943 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 -0.000018045 -0.000042115 0.000003934 2 6 -0.000000333 0.000012976 -0.000013136 3 6 0.000007666 0.000000964 -0.000005593 4 6 0.000016118 0.000020327 0.000012860 5 1 0.000003497 -0.000001478 0.000001869 6 1 -0.000003427 0.000000318 -0.000000040 7 1 -0.000005817 -0.000004288 -0.000002113 8 1 0.000004447 0.000013251 -0.000006005 9 6 -0.000034271 -0.000036492 -0.000011498 10 6 -0.000005147 0.000028991 0.000059594 11 8 0.000008167 0.000015773 0.000004127 12 8 0.000004899 -0.000005060 -0.000026300 13 8 0.000022772 0.000012839 0.000003294 14 8 0.000002207 -0.000027724 -0.000020172 15 6 -0.000007977 0.000007080 0.000000505 16 1 0.000001541 -0.000002699 0.000000160 17 1 0.000000754 -0.000000720 0.000000041 18 1 0.000001073 -0.000001068 0.000001256 19 6 0.000005124 0.000017091 -0.000005373 20 1 -0.000000844 -0.000002459 0.000001052 21 1 -0.000000741 -0.000002877 0.000001819 22 1 -0.000001664 -0.000002631 -0.000000281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059594 RMS 0.000014675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029797 RMS 0.000007621 Search for a local minimum. Step number 19 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -1.56D-07 DEPred=-6.72D-08 R= 2.32D+00 Trust test= 2.32D+00 RLast= 2.67D-02 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 0 0 Eigenvalues --- 0.00022 0.00087 0.00218 0.00469 0.00990 Eigenvalues --- 0.01785 0.01953 0.02068 0.02084 0.02199 Eigenvalues --- 0.02778 0.03290 0.03308 0.05071 0.05226 Eigenvalues --- 0.10260 0.10283 0.10873 0.10911 0.15434 Eigenvalues --- 0.15748 0.16000 0.16000 0.16004 0.16017 Eigenvalues --- 0.16024 0.16042 0.16139 0.16236 0.21763 Eigenvalues --- 0.21966 0.22691 0.24397 0.24495 0.24904 Eigenvalues --- 0.25091 0.25210 0.26272 0.26985 0.33485 Eigenvalues --- 0.33899 0.34125 0.34144 0.34224 0.34244 Eigenvalues --- 0.34283 0.34322 0.34588 0.34637 0.35243 Eigenvalues --- 0.35781 0.38050 0.38877 0.39437 0.49073 Eigenvalues --- 0.53994 0.60084 0.67106 1.00740 1.03512 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-6.84448427D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.62045 -1.07701 -0.05449 0.87142 -0.36038 Iteration 1 RMS(Cart)= 0.00221362 RMS(Int)= 0.00000477 Iteration 2 RMS(Cart)= 0.00000490 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52384 -0.00001 -0.00001 -0.00003 -0.00003 2.52380 R2 2.77624 0.00000 0.00002 -0.00001 0.00000 2.77625 R3 2.07714 0.00001 0.00009 -0.00002 0.00007 2.07722 R4 2.07047 0.00000 -0.00002 -0.00001 -0.00003 2.07044 R5 2.80237 0.00000 0.00001 -0.00002 -0.00001 2.80236 R6 2.52733 0.00001 0.00002 0.00000 0.00001 2.52734 R7 2.08212 0.00000 0.00000 0.00001 0.00000 2.08212 R8 2.78998 0.00000 -0.00001 -0.00001 -0.00002 2.78996 R9 2.07769 -0.00001 -0.00005 0.00001 -0.00004 2.07765 R10 2.28446 -0.00002 -0.00003 0.00000 -0.00003 2.28443 R11 2.61195 0.00002 0.00007 0.00003 0.00009 2.61204 R12 2.28009 -0.00002 -0.00003 -0.00001 -0.00004 2.28005 R13 2.60567 0.00003 0.00009 0.00002 0.00010 2.60577 R14 2.74498 -0.00001 -0.00002 0.00000 -0.00002 2.74496 R15 2.74840 -0.00001 -0.00005 0.00000 -0.00005 2.74835 R16 2.06774 0.00000 0.00001 0.00000 0.00002 2.06776 R17 2.07031 0.00000 -0.00003 0.00000 -0.00003 2.07028 R18 2.06876 0.00000 0.00000 0.00000 0.00000 2.06876 R19 2.06932 0.00000 -0.00001 0.00000 -0.00001 2.06932 R20 2.07036 0.00000 -0.00002 0.00000 -0.00001 2.07035 R21 2.06919 0.00000 0.00001 0.00000 0.00001 2.06920 A1 2.19658 0.00001 0.00011 0.00000 0.00011 2.19668 A2 2.09876 0.00000 0.00001 -0.00002 -0.00001 2.09875 A3 1.98768 -0.00001 -0.00012 0.00002 -0.00010 1.98759 A4 2.13340 0.00000 0.00007 -0.00002 0.00005 2.13344 A5 2.17981 -0.00001 -0.00012 0.00002 -0.00009 2.17972 A6 1.96942 0.00001 0.00005 0.00000 0.00005 1.96947 A7 2.13991 0.00000 -0.00002 -0.00001 -0.00003 2.13988 A8 2.16068 0.00000 -0.00001 0.00001 0.00000 2.16068 A9 1.98227 0.00000 0.00002 0.00000 0.00003 1.98229 A10 2.15402 -0.00001 -0.00014 0.00003 -0.00011 2.15391 A11 2.00744 0.00001 0.00006 -0.00002 0.00005 2.00748 A12 2.12149 0.00001 0.00007 -0.00001 0.00006 2.12155 A13 2.23483 0.00002 0.00010 0.00001 0.00011 2.23495 A14 1.92780 -0.00001 -0.00004 0.00000 -0.00004 1.92776 A15 2.12050 -0.00001 -0.00006 -0.00001 -0.00007 2.12043 A16 2.24382 0.00002 0.00014 0.00003 0.00016 2.24399 A17 1.90423 -0.00001 -0.00008 -0.00001 -0.00009 1.90414 A18 2.13449 -0.00001 -0.00006 -0.00001 -0.00007 2.13441 A19 2.03439 0.00000 -0.00009 0.00001 -0.00007 2.03431 A20 2.04280 0.00000 -0.00006 0.00001 -0.00005 2.04275 A21 1.89879 0.00000 0.00027 0.00002 0.00030 1.89909 A22 1.92423 0.00000 -0.00021 0.00000 -0.00021 1.92402 A23 1.79285 0.00000 -0.00008 0.00002 -0.00006 1.79279 A24 1.93205 0.00000 -0.00005 -0.00001 -0.00006 1.93199 A25 1.95601 0.00000 0.00001 -0.00001 0.00000 1.95601 A26 1.95463 0.00000 0.00005 -0.00001 0.00003 1.95466 A27 1.88323 0.00000 0.00021 0.00001 0.00022 1.88345 A28 1.93473 0.00000 -0.00009 0.00001 -0.00009 1.93464 A29 1.79727 0.00000 -0.00008 0.00002 -0.00007 1.79721 A30 1.93652 0.00000 -0.00004 -0.00001 -0.00005 1.93647 A31 1.95267 0.00000 -0.00002 -0.00001 -0.00002 1.95265 A32 1.95374 0.00000 0.00003 -0.00002 0.00001 1.95375 D1 3.12601 0.00000 -0.00003 -0.00004 -0.00007 3.12593 D2 0.02282 0.00000 -0.00011 -0.00002 -0.00014 0.02268 D3 0.00523 0.00000 -0.00001 -0.00005 -0.00007 0.00516 D4 -3.09796 0.00000 -0.00010 -0.00003 -0.00013 -3.09809 D5 0.91690 0.00000 0.00049 0.00007 0.00057 0.91746 D6 -2.24819 0.00000 0.00052 0.00006 0.00057 -2.24762 D7 -2.24435 0.00000 0.00048 0.00008 0.00056 -2.24380 D8 0.87374 0.00000 0.00050 0.00006 0.00056 0.87430 D9 1.86244 0.00000 0.00023 0.00006 0.00029 1.86273 D10 -1.31745 0.00000 0.00023 0.00004 0.00028 -1.31717 D11 -1.24391 0.00000 0.00015 0.00008 0.00023 -1.24368 D12 1.85939 0.00000 0.00016 0.00006 0.00022 1.85961 D13 -0.03174 0.00000 -0.00018 0.00004 -0.00014 -0.03188 D14 3.13484 0.00000 -0.00020 0.00006 -0.00014 3.13470 D15 3.13905 0.00000 -0.00010 0.00001 -0.00009 3.13895 D16 0.02244 0.00000 -0.00012 0.00002 -0.00010 0.02234 D17 2.77509 0.00000 0.00044 0.00023 0.00067 2.77576 D18 -0.37732 0.00000 0.00052 0.00022 0.00074 -0.37658 D19 -0.33967 0.00000 0.00051 0.00020 0.00072 -0.33896 D20 2.79111 0.00000 0.00059 0.00019 0.00078 2.79189 D21 3.12792 0.00000 0.00004 0.00003 0.00007 3.12799 D22 -0.02366 0.00000 0.00012 0.00002 0.00013 -0.02353 D23 3.13360 0.00000 -0.00003 0.00004 0.00001 3.13362 D24 -0.04341 0.00000 -0.00002 0.00003 0.00001 -0.04340 D25 -1.28052 0.00000 0.00397 0.00026 0.00423 -1.27630 D26 0.84120 0.00000 0.00395 0.00027 0.00422 0.84542 D27 2.92695 0.00000 0.00387 0.00026 0.00413 2.93108 D28 -1.47542 0.00000 0.00245 -0.00006 0.00239 -1.47303 D29 0.64833 0.00000 0.00247 -0.00006 0.00241 0.65074 D30 2.74052 0.00000 0.00241 -0.00007 0.00235 2.74286 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.010104 0.001800 NO RMS Displacement 0.002214 0.001200 NO Predicted change in Energy=-7.957556D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.873236 0.223417 0.072305 2 6 0 -2.116148 -0.217018 0.284086 3 6 0 0.538263 -1.745694 -0.418658 4 6 0 0.355026 -0.572858 0.197418 5 1 0 -2.991576 0.434626 0.187150 6 1 0 -0.237178 -2.214697 -1.045330 7 1 0 1.138680 -0.123518 0.824122 8 1 0 -0.697194 1.272398 -0.205048 9 6 0 1.769944 -2.551277 -0.301569 10 6 0 -2.467128 -1.592719 0.712327 11 8 0 1.910223 -3.733170 -0.513263 12 8 0 -2.851260 -1.969452 1.792270 13 8 0 2.830797 -1.757306 0.091830 14 8 0 -2.336696 -2.446879 -0.362292 15 6 0 4.110355 -2.422490 0.265672 16 1 0 4.074947 -3.021965 1.180369 17 1 0 4.330514 -3.053442 -0.602455 18 1 0 4.808579 -1.583585 0.350419 19 6 0 -2.631154 -3.851986 -0.129612 20 1 0 -1.728685 -4.322902 0.273982 21 1 0 -3.474107 -3.964510 0.561087 22 1 0 -2.871163 -4.222064 -1.131812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335539 0.000000 3 C 2.471998 3.142705 0.000000 4 C 1.469128 2.498167 1.337411 0.000000 5 H 2.131938 1.095632 4.192917 3.494978 0.000000 6 H 2.756461 3.047719 1.101813 2.142607 4.015547 7 H 2.175638 3.300650 2.129896 1.099444 4.216191 8 H 1.099216 2.114484 3.268159 2.161970 2.473837 9 C 3.850339 4.570937 1.476385 2.482966 5.641501 10 C 2.499694 1.482946 3.214794 3.044635 2.158931 11 O 4.872896 5.404697 2.416875 3.593226 6.472150 12 O 3.417534 2.426115 4.053040 3.843735 2.894078 13 O 4.200417 5.184758 2.348712 2.746544 6.222031 14 O 3.075886 2.332108 2.959767 3.327251 3.005632 15 C 5.645742 6.605588 3.699487 4.186680 7.655501 16 H 6.020367 6.855706 4.085815 4.560935 7.929075 17 H 6.186447 7.098641 4.015614 4.753693 8.148809 18 H 5.968721 7.058594 4.342046 4.569367 8.058675 19 C 4.442967 3.694505 3.816440 4.447123 4.313383 20 H 4.630495 4.124137 3.501543 4.290751 4.923058 21 H 4.954006 3.995557 4.688513 5.128140 4.441290 22 H 5.020350 4.314534 4.273779 5.048946 4.841376 6 7 8 9 10 6 H 0.000000 7 H 3.124238 0.000000 8 H 3.616285 2.525511 0.000000 9 C 2.166797 2.749488 4.551547 0.000000 10 C 2.906697 3.895240 3.490435 4.460896 0.000000 11 O 2.683317 3.925997 5.652373 1.208868 5.024420 12 O 3.865946 4.501600 4.374800 5.106683 1.206550 13 O 3.303758 2.463488 4.659824 1.382231 5.336676 14 O 2.220005 4.345552 4.067643 4.108415 1.378915 15 C 4.545652 3.798419 6.081637 2.411612 6.644645 16 H 4.919334 4.141203 6.567668 2.780418 6.712715 17 H 4.665131 4.561510 6.644447 2.626637 7.076036 18 H 5.273148 3.977983 6.227256 3.254969 7.284708 19 C 3.041443 5.387274 5.477700 4.592502 2.416620 20 H 2.899949 5.114612 5.709713 3.963624 2.862051 21 H 4.014988 6.008345 5.976907 5.499225 2.581138 22 H 3.312836 6.058267 5.981150 5.002071 3.236904 11 12 13 14 15 11 O 0.000000 12 O 5.576549 0.000000 13 O 2.262218 5.934835 0.000000 14 O 4.440006 2.266021 5.233041 0.000000 15 C 2.676790 7.141417 1.452570 6.477608 0.000000 16 H 2.839055 7.032392 2.081391 6.619644 1.094210 17 H 2.515510 7.647720 2.100275 6.699050 1.095543 18 H 3.710408 7.803907 2.002166 7.232440 1.094742 19 C 4.559102 2.699261 5.854027 1.454362 6.902728 20 H 3.769508 3.017299 5.234915 2.072192 6.140523 21 H 5.495339 2.425697 6.696549 2.109392 7.745267 22 H 4.845955 3.691194 6.331247 2.007261 7.343911 16 17 18 19 20 16 H 0.000000 17 H 1.801324 0.000000 18 H 1.815480 1.815763 0.000000 19 C 6.883079 7.023252 7.792670 0.000000 20 H 6.016321 6.252484 7.088407 1.095035 0.000000 21 H 7.632831 7.943298 8.620677 1.095580 1.804819 22 H 7.418549 7.315056 8.254516 1.094974 1.814299 21 22 21 H 0.000000 22 H 1.815428 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 0.957337 -2.065924 -0.430326 2 6 0 2.169289 -1.532749 -0.255510 3 6 0 -0.665084 -0.203602 -0.531722 4 6 0 -0.321662 -1.422362 -0.101196 5 1 0 3.087792 -2.073357 -0.509489 6 1 0 0.005071 0.420231 -1.144679 7 1 0 -1.001739 -2.027647 0.515167 8 1 0 0.852687 -3.081815 -0.836884 9 6 0 -1.949039 0.449844 -0.208952 10 6 0 2.431470 -0.196674 0.332108 11 8 0 -2.214228 1.628794 -0.242305 12 8 0 2.875692 0.072111 1.421229 13 8 0 -2.893878 -0.492885 0.150361 14 8 0 2.127936 0.773462 -0.599616 15 6 0 -4.207495 0.009781 0.513264 16 1 0 -4.144195 0.484368 1.497162 17 1 0 -4.561206 0.723546 -0.238829 18 1 0 -4.816428 -0.899749 0.533682 19 6 0 2.313771 2.158460 -0.196609 20 1 0 1.412447 2.477818 0.336988 21 1 0 3.201887 2.264611 0.436066 22 1 0 2.427987 2.679498 -1.152873 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6031192 0.4888626 0.4098758 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 409.8143155120 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\vhp115\AMy work\AAyear 3 transition structures\extension\ex_reacOpt_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000026 -0.000024 -0.000037 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224417903408 A.U. after 9 cycles NFock= 8 Conv=0.87D-08 -V/T= 0.9943 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 0.000004953 0.000001029 -0.000001026 2 6 -0.000003726 -0.000003354 -0.000001149 3 6 0.000004867 0.000000439 0.000001140 4 6 -0.000002191 -0.000000076 0.000000110 5 1 -0.000000161 0.000000650 0.000000294 6 1 -0.000001234 0.000000597 -0.000000652 7 1 0.000000859 0.000000404 0.000000527 8 1 -0.000000344 0.000000760 -0.000001103 9 6 -0.000008992 -0.000010457 -0.000003143 10 6 -0.000005082 0.000007613 0.000014437 11 8 0.000002701 0.000004769 0.000001842 12 8 0.000001206 -0.000001855 -0.000005820 13 8 0.000009387 0.000002476 0.000000166 14 8 0.000004063 -0.000009097 -0.000004642 15 6 -0.000006065 0.000002234 0.000000447 16 1 0.000000563 -0.000000905 0.000000022 17 1 0.000000185 0.000000458 -0.000000372 18 1 -0.000000018 -0.000000236 0.000000237 19 6 0.000000160 0.000006227 -0.000002698 20 1 0.000000573 0.000000173 -0.000000309 21 1 -0.000000373 -0.000001313 0.000000991 22 1 -0.000001331 -0.000000536 0.000000701 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014437 RMS 0.000003822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007751 RMS 0.000002064 Search for a local minimum. Step number 20 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -2.66D-08 DEPred=-7.96D-09 R= 3.34D+00 Trust test= 3.34D+00 RLast= 8.60D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 0 0 Eigenvalues --- 0.00023 0.00092 0.00211 0.00441 0.00966 Eigenvalues --- 0.01807 0.01950 0.02069 0.02082 0.02205 Eigenvalues --- 0.02747 0.03257 0.03379 0.05070 0.05241 Eigenvalues --- 0.10250 0.10275 0.10870 0.10909 0.15152 Eigenvalues --- 0.15469 0.15827 0.15999 0.16000 0.16008 Eigenvalues --- 0.16017 0.16040 0.16067 0.16157 0.18148 Eigenvalues --- 0.21850 0.21965 0.23658 0.24527 0.24691 Eigenvalues --- 0.24886 0.25094 0.25230 0.26583 0.33438 Eigenvalues --- 0.33624 0.33910 0.34130 0.34147 0.34224 Eigenvalues --- 0.34245 0.34283 0.34320 0.34538 0.34655 Eigenvalues --- 0.35605 0.37953 0.38125 0.39391 0.47154 Eigenvalues --- 0.49114 0.59847 0.67956 0.99471 1.01373 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-6.65389332D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.20295 -0.20527 -0.16236 0.26075 -0.09607 Iteration 1 RMS(Cart)= 0.00013407 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52380 0.00001 0.00000 0.00001 0.00001 2.52381 R2 2.77625 0.00000 0.00000 0.00000 0.00000 2.77625 R3 2.07722 0.00000 0.00002 -0.00001 0.00001 2.07723 R4 2.07044 0.00000 -0.00001 0.00000 0.00000 2.07044 R5 2.80236 0.00000 0.00000 0.00000 0.00000 2.80236 R6 2.52734 0.00000 0.00000 0.00000 0.00000 2.52734 R7 2.08212 0.00000 0.00000 0.00000 0.00000 2.08213 R8 2.78996 0.00000 -0.00001 0.00000 -0.00001 2.78996 R9 2.07765 0.00000 -0.00001 0.00001 0.00000 2.07765 R10 2.28443 0.00000 -0.00001 0.00000 -0.00001 2.28442 R11 2.61204 0.00001 0.00002 0.00000 0.00003 2.61206 R12 2.28005 -0.00001 -0.00001 0.00000 -0.00001 2.28004 R13 2.60577 0.00001 0.00003 0.00001 0.00003 2.60580 R14 2.74496 -0.00001 -0.00001 -0.00001 -0.00002 2.74494 R15 2.74835 0.00000 -0.00001 -0.00001 -0.00002 2.74833 R16 2.06776 0.00000 0.00000 0.00000 0.00000 2.06776 R17 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R18 2.06876 0.00000 0.00000 0.00000 0.00000 2.06876 R19 2.06932 0.00000 0.00000 0.00000 0.00000 2.06932 R20 2.07035 0.00000 0.00000 0.00000 0.00001 2.07035 R21 2.06920 0.00000 0.00000 0.00000 0.00000 2.06920 A1 2.19668 0.00000 0.00003 -0.00001 0.00002 2.19670 A2 2.09875 0.00000 -0.00001 0.00000 -0.00001 2.09874 A3 1.98759 0.00000 -0.00002 0.00001 -0.00001 1.98758 A4 2.13344 0.00000 0.00001 -0.00001 0.00000 2.13344 A5 2.17972 0.00000 -0.00002 0.00001 -0.00001 2.17972 A6 1.96947 0.00000 0.00001 0.00000 0.00001 1.96947 A7 2.13988 0.00000 -0.00001 -0.00001 -0.00001 2.13986 A8 2.16068 0.00000 0.00000 0.00000 0.00000 2.16069 A9 1.98229 0.00000 0.00001 0.00000 0.00001 1.98231 A10 2.15391 0.00000 -0.00002 0.00001 -0.00001 2.15390 A11 2.00748 0.00000 0.00001 -0.00001 0.00000 2.00749 A12 2.12155 0.00000 0.00001 0.00000 0.00001 2.12155 A13 2.23495 0.00001 0.00003 0.00001 0.00004 2.23499 A14 1.92776 0.00000 -0.00002 0.00000 -0.00002 1.92774 A15 2.12043 0.00000 -0.00001 -0.00001 -0.00002 2.12041 A16 2.24399 0.00001 0.00004 0.00001 0.00005 2.24404 A17 1.90414 0.00000 -0.00002 -0.00001 -0.00003 1.90411 A18 2.13441 0.00000 -0.00002 0.00000 -0.00002 2.13439 A19 2.03431 0.00000 0.00000 -0.00001 -0.00001 2.03430 A20 2.04275 0.00000 0.00000 0.00000 0.00000 2.04276 A21 1.89909 0.00000 0.00000 0.00001 0.00002 1.89910 A22 1.92402 0.00000 0.00000 -0.00001 -0.00001 1.92401 A23 1.79279 0.00000 0.00001 -0.00001 0.00000 1.79280 A24 1.93199 0.00000 -0.00001 0.00000 -0.00001 1.93198 A25 1.95601 0.00000 0.00000 0.00000 0.00000 1.95600 A26 1.95466 0.00000 0.00000 0.00000 0.00000 1.95466 A27 1.88345 0.00000 0.00000 -0.00001 0.00000 1.88345 A28 1.93464 0.00000 0.00001 0.00001 0.00002 1.93466 A29 1.79721 0.00000 0.00001 0.00000 0.00001 1.79722 A30 1.93647 0.00000 -0.00001 0.00000 -0.00001 1.93646 A31 1.95265 0.00000 0.00000 0.00000 0.00000 1.95265 A32 1.95375 0.00000 -0.00001 0.00000 -0.00001 1.95374 D1 3.12593 0.00000 -0.00001 -0.00002 -0.00003 3.12591 D2 0.02268 0.00000 -0.00002 -0.00004 -0.00006 0.02262 D3 0.00516 0.00000 -0.00001 -0.00002 -0.00003 0.00514 D4 -3.09809 0.00000 -0.00002 -0.00004 -0.00006 -3.09815 D5 0.91746 0.00000 0.00009 0.00003 0.00012 0.91759 D6 -2.24762 0.00000 0.00008 0.00003 0.00011 -2.24751 D7 -2.24380 0.00000 0.00009 0.00003 0.00012 -2.24368 D8 0.87430 0.00000 0.00008 0.00003 0.00011 0.87441 D9 1.86273 0.00000 0.00006 0.00007 0.00013 1.86286 D10 -1.31717 0.00000 0.00006 0.00007 0.00013 -1.31704 D11 -1.24368 0.00000 0.00005 0.00005 0.00010 -1.24357 D12 1.85961 0.00000 0.00005 0.00005 0.00010 1.85971 D13 -0.03188 0.00000 0.00000 -0.00001 -0.00001 -0.03189 D14 3.13470 0.00000 0.00000 -0.00001 0.00000 3.13469 D15 3.13895 0.00000 0.00000 0.00000 0.00000 3.13895 D16 0.02234 0.00000 0.00001 0.00000 0.00001 0.02235 D17 2.77576 0.00000 0.00005 -0.00001 0.00004 2.77580 D18 -0.37658 0.00000 0.00005 0.00000 0.00005 -0.37653 D19 -0.33896 0.00000 0.00005 -0.00001 0.00005 -0.33891 D20 2.79189 0.00000 0.00006 0.00000 0.00006 2.79194 D21 3.12799 0.00000 -0.00002 0.00001 -0.00001 3.12798 D22 -0.02353 0.00000 -0.00001 0.00001 0.00000 -0.02353 D23 3.13362 0.00000 0.00000 0.00001 0.00000 3.13362 D24 -0.04340 0.00000 0.00000 0.00001 0.00000 -0.04340 D25 -1.27630 0.00000 0.00003 0.00014 0.00017 -1.27612 D26 0.84542 0.00000 0.00003 0.00015 0.00017 0.84560 D27 2.93108 0.00000 0.00003 0.00014 0.00017 2.93124 D28 -1.47303 0.00000 -0.00006 -0.00011 -0.00017 -1.47320 D29 0.65074 0.00000 -0.00006 -0.00011 -0.00018 0.65056 D30 2.74286 0.00000 -0.00006 -0.00011 -0.00018 2.74269 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000609 0.001800 YES RMS Displacement 0.000134 0.001200 YES Predicted change in Energy=-1.252652D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3355 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4691 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0992 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0956 -DE/DX = 0.0 ! ! R5 R(2,10) 1.4829 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3374 -DE/DX = 0.0 ! ! R7 R(3,6) 1.1018 -DE/DX = 0.0 ! ! R8 R(3,9) 1.4764 -DE/DX = 0.0 ! ! R9 R(4,7) 1.0994 -DE/DX = 0.0 ! ! R10 R(9,11) 1.2089 -DE/DX = 0.0 ! ! R11 R(9,13) 1.3822 -DE/DX = 0.0 ! ! R12 R(10,12) 1.2066 -DE/DX = 0.0 ! ! R13 R(10,14) 1.3789 -DE/DX = 0.0 ! ! R14 R(13,15) 1.4526 -DE/DX = 0.0 ! ! R15 R(14,19) 1.4544 -DE/DX = 0.0 ! ! R16 R(15,16) 1.0942 -DE/DX = 0.0 ! ! R17 R(15,17) 1.0955 -DE/DX = 0.0 ! ! R18 R(15,18) 1.0947 -DE/DX = 0.0 ! ! R19 R(19,20) 1.095 -DE/DX = 0.0 ! ! R20 R(19,21) 1.0956 -DE/DX = 0.0 ! ! R21 R(19,22) 1.095 -DE/DX = 0.0 ! ! A1 A(2,1,4) 125.8607 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.2495 -DE/DX = 0.0 ! ! A3 A(4,1,8) 113.8803 -DE/DX = 0.0 ! ! A4 A(1,2,5) 122.2373 -DE/DX = 0.0 ! ! A5 A(1,2,10) 124.8889 -DE/DX = 0.0 ! ! A6 A(5,2,10) 112.8421 -DE/DX = 0.0 ! ! A7 A(4,3,6) 122.6061 -DE/DX = 0.0 ! ! A8 A(4,3,9) 123.7981 -DE/DX = 0.0 ! ! A9 A(6,3,9) 113.5771 -DE/DX = 0.0 ! ! A10 A(1,4,3) 123.4099 -DE/DX = 0.0 ! ! A11 A(1,4,7) 115.0204 -DE/DX = 0.0 ! ! A12 A(3,4,7) 121.5557 -DE/DX = 0.0 ! ! A13 A(3,9,11) 128.053 -DE/DX = 0.0 ! ! A14 A(3,9,13) 110.4525 -DE/DX = 0.0 ! ! A15 A(11,9,13) 121.4917 -DE/DX = 0.0 ! ! A16 A(2,10,12) 128.5711 -DE/DX = 0.0 ! ! A17 A(2,10,14) 109.0994 -DE/DX = 0.0 ! ! A18 A(12,10,14) 122.2927 -DE/DX = 0.0 ! ! A19 A(9,13,15) 116.5575 -DE/DX = 0.0 ! ! A20 A(10,14,19) 117.0412 -DE/DX = 0.0 ! ! A21 A(13,15,16) 108.8096 -DE/DX = 0.0 ! ! A22 A(13,15,17) 110.2383 -DE/DX = 0.0 ! ! A23 A(13,15,18) 102.7195 -DE/DX = 0.0 ! ! A24 A(16,15,17) 110.6949 -DE/DX = 0.0 ! ! A25 A(16,15,18) 112.0709 -DE/DX = 0.0 ! ! A26 A(17,15,18) 111.9939 -DE/DX = 0.0 ! ! A27 A(14,19,20) 107.9138 -DE/DX = 0.0 ! ! A28 A(14,19,21) 110.8469 -DE/DX = 0.0 ! ! A29 A(14,19,22) 102.9723 -DE/DX = 0.0 ! ! A30 A(20,19,21) 110.9516 -DE/DX = 0.0 ! ! A31 A(20,19,22) 111.8785 -DE/DX = 0.0 ! ! A32 A(21,19,22) 111.9417 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) 179.1028 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) 1.2996 -DE/DX = 0.0 ! ! D3 D(8,1,2,5) 0.2958 -DE/DX = 0.0 ! ! D4 D(8,1,2,10) -177.5075 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 52.5668 -DE/DX = 0.0 ! ! D6 D(2,1,4,7) -128.7792 -DE/DX = 0.0 ! ! D7 D(8,1,4,3) -128.5601 -DE/DX = 0.0 ! ! D8 D(8,1,4,7) 50.0939 -DE/DX = 0.0 ! ! D9 D(1,2,10,12) 106.7265 -DE/DX = 0.0 ! ! D10 D(1,2,10,14) -75.4683 -DE/DX = 0.0 ! ! D11 D(5,2,10,12) -71.2573 -DE/DX = 0.0 ! ! D12 D(5,2,10,14) 106.5479 -DE/DX = 0.0 ! ! D13 D(6,3,4,1) -1.8265 -DE/DX = 0.0 ! ! D14 D(6,3,4,7) 179.6049 -DE/DX = 0.0 ! ! D15 D(9,3,4,1) 179.8488 -DE/DX = 0.0 ! ! D16 D(9,3,4,7) 1.2802 -DE/DX = 0.0 ! ! D17 D(4,3,9,11) 159.0394 -DE/DX = 0.0 ! ! D18 D(4,3,9,13) -21.5765 -DE/DX = 0.0 ! ! D19 D(6,3,9,11) -19.4209 -DE/DX = 0.0 ! ! D20 D(6,3,9,13) 159.9633 -DE/DX = 0.0 ! ! D21 D(3,9,13,15) 179.2208 -DE/DX = 0.0 ! ! D22 D(11,9,13,15) -1.3479 -DE/DX = 0.0 ! ! D23 D(2,10,14,19) 179.543 -DE/DX = 0.0 ! ! D24 D(12,10,14,19) -2.4868 -DE/DX = 0.0 ! ! D25 D(9,13,15,16) -73.1263 -DE/DX = 0.0 ! ! D26 D(9,13,15,17) 48.4392 -DE/DX = 0.0 ! ! D27 D(9,13,15,18) 167.9384 -DE/DX = 0.0 ! ! D28 D(10,14,19,20) -84.3984 -DE/DX = 0.0 ! ! D29 D(10,14,19,21) 37.2847 -DE/DX = 0.0 ! ! D30 D(10,14,19,22) 157.1545 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.873236 0.223417 0.072305 2 6 0 -2.116148 -0.217018 0.284086 3 6 0 0.538263 -1.745694 -0.418658 4 6 0 0.355026 -0.572858 0.197418 5 1 0 -2.991576 0.434626 0.187150 6 1 0 -0.237178 -2.214697 -1.045330 7 1 0 1.138680 -0.123518 0.824122 8 1 0 -0.697194 1.272398 -0.205048 9 6 0 1.769944 -2.551277 -0.301569 10 6 0 -2.467128 -1.592719 0.712327 11 8 0 1.910223 -3.733170 -0.513263 12 8 0 -2.851260 -1.969452 1.792270 13 8 0 2.830797 -1.757306 0.091830 14 8 0 -2.336696 -2.446879 -0.362292 15 6 0 4.110355 -2.422490 0.265672 16 1 0 4.074947 -3.021965 1.180369 17 1 0 4.330514 -3.053442 -0.602455 18 1 0 4.808579 -1.583585 0.350419 19 6 0 -2.631154 -3.851986 -0.129612 20 1 0 -1.728685 -4.322902 0.273982 21 1 0 -3.474107 -3.964510 0.561087 22 1 0 -2.871163 -4.222064 -1.131812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335539 0.000000 3 C 2.471998 3.142705 0.000000 4 C 1.469128 2.498167 1.337411 0.000000 5 H 2.131938 1.095632 4.192917 3.494978 0.000000 6 H 2.756461 3.047719 1.101813 2.142607 4.015547 7 H 2.175638 3.300650 2.129896 1.099444 4.216191 8 H 1.099216 2.114484 3.268159 2.161970 2.473837 9 C 3.850339 4.570937 1.476385 2.482966 5.641501 10 C 2.499694 1.482946 3.214794 3.044635 2.158931 11 O 4.872896 5.404697 2.416875 3.593226 6.472150 12 O 3.417534 2.426115 4.053040 3.843735 2.894078 13 O 4.200417 5.184758 2.348712 2.746544 6.222031 14 O 3.075886 2.332108 2.959767 3.327251 3.005632 15 C 5.645742 6.605588 3.699487 4.186680 7.655501 16 H 6.020367 6.855706 4.085815 4.560935 7.929075 17 H 6.186447 7.098641 4.015614 4.753693 8.148809 18 H 5.968721 7.058594 4.342046 4.569367 8.058675 19 C 4.442967 3.694505 3.816440 4.447123 4.313383 20 H 4.630495 4.124137 3.501543 4.290751 4.923058 21 H 4.954006 3.995557 4.688513 5.128140 4.441290 22 H 5.020350 4.314534 4.273779 5.048946 4.841376 6 7 8 9 10 6 H 0.000000 7 H 3.124238 0.000000 8 H 3.616285 2.525511 0.000000 9 C 2.166797 2.749488 4.551547 0.000000 10 C 2.906697 3.895240 3.490435 4.460896 0.000000 11 O 2.683317 3.925997 5.652373 1.208868 5.024420 12 O 3.865946 4.501600 4.374800 5.106683 1.206550 13 O 3.303758 2.463488 4.659824 1.382231 5.336676 14 O 2.220005 4.345552 4.067643 4.108415 1.378915 15 C 4.545652 3.798419 6.081637 2.411612 6.644645 16 H 4.919334 4.141203 6.567668 2.780418 6.712715 17 H 4.665131 4.561510 6.644447 2.626637 7.076036 18 H 5.273148 3.977983 6.227256 3.254969 7.284708 19 C 3.041443 5.387274 5.477700 4.592502 2.416620 20 H 2.899949 5.114612 5.709713 3.963624 2.862051 21 H 4.014988 6.008345 5.976907 5.499225 2.581138 22 H 3.312836 6.058267 5.981150 5.002071 3.236904 11 12 13 14 15 11 O 0.000000 12 O 5.576549 0.000000 13 O 2.262218 5.934835 0.000000 14 O 4.440006 2.266021 5.233041 0.000000 15 C 2.676790 7.141417 1.452570 6.477608 0.000000 16 H 2.839055 7.032392 2.081391 6.619644 1.094210 17 H 2.515510 7.647720 2.100275 6.699050 1.095543 18 H 3.710408 7.803907 2.002166 7.232440 1.094742 19 C 4.559102 2.699261 5.854027 1.454362 6.902728 20 H 3.769508 3.017299 5.234915 2.072192 6.140523 21 H 5.495339 2.425697 6.696549 2.109392 7.745267 22 H 4.845955 3.691194 6.331247 2.007261 7.343911 16 17 18 19 20 16 H 0.000000 17 H 1.801324 0.000000 18 H 1.815480 1.815763 0.000000 19 C 6.883079 7.023252 7.792670 0.000000 20 H 6.016321 6.252484 7.088407 1.095035 0.000000 21 H 7.632831 7.943298 8.620677 1.095580 1.804819 22 H 7.418549 7.315056 8.254516 1.094974 1.814299 21 22 21 H 0.000000 22 H 1.815428 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 0.957337 -2.065924 -0.430326 2 6 0 2.169289 -1.532749 -0.255510 3 6 0 -0.665084 -0.203602 -0.531722 4 6 0 -0.321662 -1.422362 -0.101196 5 1 0 3.087792 -2.073357 -0.509489 6 1 0 0.005071 0.420231 -1.144679 7 1 0 -1.001739 -2.027647 0.515167 8 1 0 0.852687 -3.081815 -0.836884 9 6 0 -1.949039 0.449844 -0.208952 10 6 0 2.431470 -0.196674 0.332108 11 8 0 -2.214228 1.628794 -0.242305 12 8 0 2.875692 0.072111 1.421229 13 8 0 -2.893878 -0.492885 0.150361 14 8 0 2.127936 0.773462 -0.599616 15 6 0 -4.207495 0.009781 0.513264 16 1 0 -4.144195 0.484368 1.497162 17 1 0 -4.561206 0.723546 -0.238829 18 1 0 -4.816428 -0.899749 0.533682 19 6 0 2.313771 2.158460 -0.196609 20 1 0 1.412447 2.477818 0.336988 21 1 0 3.201887 2.264611 0.436066 22 1 0 2.427987 2.679498 -1.152873 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6031192 0.4888626 0.4098758 ********************************************************************** 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 -- -1.18776 -1.18302 -1.12559 -1.12221 -1.08237 Alpha occ. eigenvalues -- -1.02498 -0.96150 -0.92971 -0.87328 -0.81438 Alpha occ. eigenvalues -- -0.75741 -0.71773 -0.66532 -0.65126 -0.62536 Alpha occ. eigenvalues -- -0.62224 -0.61419 -0.60237 -0.58899 -0.55111 Alpha occ. eigenvalues -- -0.54142 -0.53147 -0.52122 -0.51542 -0.49422 Alpha occ. eigenvalues -- -0.48335 -0.47605 -0.44241 -0.42034 -0.41990 Alpha occ. eigenvalues -- -0.41110 -0.40781 -0.39668 Alpha virt. eigenvalues -- -0.03323 0.00224 0.02179 0.04145 0.04347 Alpha virt. eigenvalues -- 0.05065 0.09916 0.10700 0.12314 0.12564 Alpha virt. eigenvalues -- 0.13833 0.15680 0.15943 0.17103 0.17523 Alpha virt. eigenvalues -- 0.18223 0.18612 0.18921 0.19084 0.19114 Alpha virt. eigenvalues -- 0.19233 0.19269 0.20538 0.20643 0.20859 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18776 -1.18302 -1.12559 -1.12221 -1.08237 1 1 C 1S 0.02670 -0.01055 0.08481 0.03716 0.46770 2 1PX 0.01589 0.00014 0.00522 -0.01336 0.00801 3 1PY 0.02106 -0.00011 0.03129 0.00917 0.10078 4 1PZ 0.01289 -0.00075 0.00066 0.00440 0.03378 5 2 C 1S 0.10741 -0.00587 0.08551 0.01518 0.37502 6 1PX 0.02023 0.00257 -0.03331 -0.01015 -0.13700 7 1PY 0.07779 0.00136 0.03711 -0.00625 -0.01590 8 1PZ 0.05205 -0.00016 -0.02460 0.00315 -0.00174 9 3 C 1S 0.01224 0.10079 0.07258 0.07424 0.34601 10 1PX 0.00643 -0.07704 0.01233 -0.03336 0.03846 11 1PY -0.00275 0.06111 -0.02137 -0.05453 -0.11315 12 1PZ 0.00205 0.01628 0.00733 0.02580 0.04258 13 4 C 1S 0.01610 0.00867 0.08376 0.08983 0.45049 14 1PX 0.00990 -0.01664 0.01486 -0.01917 0.07492 15 1PY 0.00461 0.02038 0.01625 0.02152 0.05081 16 1PZ -0.00009 0.00033 -0.01132 -0.00556 -0.05012 17 5 H 1S 0.03721 -0.00186 0.02075 0.00430 0.11980 18 6 H 1S 0.00918 0.03940 0.03934 0.00204 0.12427 19 7 H 1S 0.00388 0.00616 0.02702 0.04223 0.15429 20 8 H 1S 0.00291 -0.00391 0.02507 0.01310 0.16141 21 9 C 1S 0.00212 0.49835 0.02223 0.08575 0.10331 22 1PX 0.00247 -0.11837 0.00047 -0.13622 0.11059 23 1PY -0.00102 0.25128 -0.05366 -0.32700 -0.04322 24 1PZ -0.00019 0.01043 0.00605 0.07213 -0.02237 25 10 C 1S 0.49970 -0.00133 0.09975 -0.00712 0.10816 26 1PX 0.09948 -0.00063 -0.11933 0.01105 -0.05159 27 1PY 0.11690 0.00250 0.13846 -0.02862 -0.14843 28 1PZ 0.23306 -0.00135 -0.31167 0.03806 -0.04510 29 11 O 1S -0.00034 0.65069 -0.05576 -0.34306 -0.01206 30 1PX 0.00069 0.05901 -0.00500 -0.07042 0.03233 31 1PY -0.00026 -0.33324 0.00951 0.06222 -0.01810 32 1PZ -0.00005 0.01356 0.00093 0.01513 -0.00602 33 12 O 1S 0.65650 -0.00187 -0.33810 0.04032 -0.05403 34 1PX -0.12468 0.00028 0.02262 -0.00374 -0.01181 35 1PY -0.06094 0.00088 0.06967 -0.01160 -0.03997 36 1PZ -0.31032 0.00072 0.05081 -0.00608 -0.00346 37 13 O 1S -0.00058 0.25466 0.08482 0.74678 -0.12371 38 1PX 0.00089 0.02902 0.00866 -0.01171 0.09181 39 1PY -0.00016 0.15875 0.01696 0.16164 -0.02787 40 1PZ -0.00013 -0.02171 -0.00311 -0.00659 -0.02199 41 14 O 1S 0.23902 0.00581 0.74684 -0.11009 -0.16221 42 1PX 0.05300 -0.00120 0.05080 -0.00857 -0.03037 43 1PY -0.03141 0.00136 0.00901 -0.00794 -0.10991 44 1PZ 0.14664 0.00060 0.15460 -0.02252 -0.02796 45 15 C 1S -0.00063 0.10320 0.02024 0.24009 -0.10835 46 1PX -0.00025 0.07379 0.01617 0.15784 -0.03867 47 1PY 0.00008 0.01157 -0.00433 -0.04242 0.01480 48 1PZ 0.00010 -0.02418 -0.00442 -0.04444 0.01150 49 16 H 1S -0.00021 0.04425 0.00715 0.08664 -0.04073 50 17 H 1S -0.00024 0.05299 0.00690 0.08630 -0.04120 51 18 H 1S -0.00023 0.02497 0.00674 0.08312 -0.04277 52 19 C 1S 0.09452 0.00322 0.23229 -0.03909 -0.13039 53 1PX 0.00444 -0.00097 -0.01699 0.00266 0.00179 54 1PY -0.07207 -0.00132 -0.16423 0.02527 0.05278 55 1PZ 0.01510 -0.00033 -0.03009 0.00477 0.01387 56 20 H 1S 0.03721 0.00229 0.08349 -0.01450 -0.04618 57 21 H 1S 0.05282 0.00097 0.08314 -0.01423 -0.05154 58 22 H 1S 0.02291 0.00130 0.07969 -0.01371 -0.05050 6 7 8 9 10 O O O O O Eigenvalues -- -1.02498 -0.96150 -0.92971 -0.87328 -0.81438 1 1 C 1S -0.22368 0.26331 -0.15884 -0.22554 -0.21937 2 1PX -0.17981 -0.07944 -0.16669 0.20358 -0.17678 3 1PY -0.01547 -0.01523 0.03505 0.05575 0.11622 4 1PZ -0.01064 0.00724 0.00296 -0.00125 0.05378 5 2 C 1S -0.39654 -0.05689 -0.23652 0.26409 -0.05229 6 1PX 0.04229 -0.11709 0.03848 0.13267 0.12299 7 1PY -0.01255 -0.14611 0.09896 0.08913 0.25710 8 1PZ -0.00311 -0.03050 0.01616 0.03673 0.09893 9 3 C 1S 0.41252 -0.03659 0.21220 0.25217 -0.03730 10 1PX -0.07836 0.10588 0.07874 -0.08907 0.15090 11 1PY -0.04500 -0.08721 -0.08120 0.14502 -0.20061 12 1PZ 0.05132 -0.00597 0.01139 -0.01200 0.03528 13 4 C 1S 0.23663 0.20838 0.21605 -0.21961 0.24717 14 1PX -0.13449 0.08699 -0.05112 -0.09461 -0.04590 15 1PY 0.14296 -0.06980 0.09029 0.18211 0.03178 16 1PZ -0.02342 -0.01791 -0.02318 -0.01266 0.02053 17 5 H 1S -0.15492 -0.03184 -0.11588 0.14712 -0.05013 18 6 H 1S 0.12929 -0.00491 0.08944 0.12761 -0.03873 19 7 H 1S 0.10139 0.07817 0.07683 -0.12473 0.12361 20 8 H 1S -0.08223 0.12613 -0.07969 -0.13807 -0.15981 21 9 C 1S 0.23061 -0.16934 -0.09401 0.16830 -0.24480 22 1PX 0.15112 -0.01945 0.10439 0.17826 -0.08863 23 1PY -0.16093 0.11933 0.07859 -0.06204 0.08124 24 1PZ -0.02525 -0.00157 -0.03197 -0.05236 0.03540 25 10 C 1S -0.18802 -0.23603 0.05117 0.15801 0.27226 26 1PX 0.04969 0.03887 -0.01806 -0.00499 -0.02802 27 1PY 0.13022 0.02429 0.09674 -0.18440 -0.08314 28 1PZ 0.12234 0.15781 -0.04647 -0.05247 -0.08839 29 11 O 1S -0.13347 0.10203 0.02930 -0.17263 0.23189 30 1PX 0.04700 -0.01796 0.01496 0.06401 -0.05010 31 1PY -0.03118 0.03880 0.03335 -0.05162 0.12420 32 1PZ -0.00932 0.00279 -0.00621 -0.01724 0.01211 33 12 O 1S 0.12249 0.12550 0.00021 -0.14896 -0.24546 34 1PX 0.00924 0.01488 -0.00971 -0.00963 -0.04790 35 1PY 0.03951 0.02591 0.01794 -0.06383 -0.04388 36 1PZ 0.02202 0.05555 -0.01976 -0.04784 -0.13243 37 13 O 1S -0.06178 -0.06311 -0.17198 -0.17821 0.17265 38 1PX 0.22169 -0.22216 -0.25050 -0.03111 -0.09028 39 1PY -0.00766 -0.02448 -0.03295 0.02741 -0.09808 40 1PZ -0.06253 0.07088 0.08233 0.00434 0.04454 41 14 O 1S 0.02211 -0.07555 0.10764 -0.19648 -0.24384 42 1PX -0.00697 -0.01263 -0.00669 0.00291 0.04228 43 1PY 0.16694 0.33364 -0.19841 0.03511 -0.12610 44 1PZ -0.01332 -0.04378 0.02588 0.01182 0.11552 45 15 C 1S -0.23568 0.30417 0.45270 0.26309 -0.14841 46 1PX -0.03737 -0.00831 -0.05699 -0.08649 0.09411 47 1PY 0.02495 -0.01943 -0.01189 0.02688 -0.06702 48 1PZ 0.01066 0.00418 0.01929 0.02436 -0.02176 49 16 H 1S -0.09467 0.13279 0.20774 0.13520 -0.09294 50 17 H 1S -0.09402 0.12876 0.20054 0.13306 -0.09975 51 18 H 1S -0.10317 0.14626 0.22579 0.13521 -0.06864 52 19 C 1S 0.16428 0.43394 -0.33869 0.28157 0.20983 53 1PX -0.00849 -0.01034 -0.00039 0.00677 0.03356 54 1PY -0.02340 0.00599 -0.03595 0.09939 0.14045 55 1PZ -0.01484 -0.02746 0.01225 0.02049 0.07775 56 20 H 1S 0.06959 0.19055 -0.15264 0.14780 0.12567 57 21 H 1S 0.06475 0.18109 -0.14884 0.14031 0.14206 58 22 H 1S 0.07258 0.20610 -0.16646 0.14607 0.10065 11 12 13 14 15 O O O O O Eigenvalues -- -0.75741 -0.71773 -0.66532 -0.65126 -0.62536 1 1 C 1S -0.09250 0.21740 -0.00010 -0.05437 -0.03511 2 1PX 0.17147 -0.02803 -0.03274 0.22508 0.18970 3 1PY 0.07241 -0.06788 0.29047 0.04385 0.14158 4 1PZ -0.02408 -0.07594 0.07782 -0.09466 0.12527 5 2 C 1S 0.13838 -0.21641 -0.04622 0.07964 0.04730 6 1PX 0.02743 -0.24806 -0.24384 -0.01271 -0.23970 7 1PY -0.07480 -0.01115 0.20004 -0.19059 -0.00844 8 1PZ -0.03885 -0.05171 0.10013 -0.19194 0.04486 9 3 C 1S 0.27459 0.12421 0.00441 0.07784 -0.08658 10 1PX 0.17358 0.04358 0.25049 0.11883 -0.13359 11 1PY 0.04835 0.23841 -0.01918 -0.23214 0.01876 12 1PZ -0.08860 -0.14072 -0.09208 0.03447 0.21774 13 4 C 1S -0.10679 -0.20567 -0.04569 -0.01966 0.00752 14 1PX -0.00616 0.19572 0.25365 -0.09834 -0.09345 15 1PY 0.24188 -0.00411 0.13473 0.27719 -0.00303 16 1PZ -0.09114 -0.11715 -0.12235 -0.09447 0.20118 17 5 H 1S 0.10328 -0.21532 -0.22435 0.11875 -0.11117 18 6 H 1S 0.23054 0.18875 0.13000 -0.01821 -0.14395 19 7 H 1S -0.14970 -0.20386 -0.21401 -0.10110 0.11988 20 8 H 1S -0.08791 0.15732 -0.18946 -0.04691 -0.14728 21 9 C 1S -0.22297 0.02563 -0.01738 -0.11772 0.03236 22 1PX 0.15277 0.13704 -0.25204 -0.18813 0.19175 23 1PY 0.08461 0.04149 0.00382 -0.10386 -0.00138 24 1PZ -0.06616 -0.08928 0.04509 0.08885 0.21952 25 10 C 1S -0.14300 0.08447 0.01176 -0.12234 -0.04111 26 1PX 0.00621 -0.09773 -0.20249 0.01720 -0.26565 27 1PY -0.08863 0.27744 -0.14019 0.25186 0.04337 28 1PZ 0.04585 -0.02522 0.07779 -0.12180 0.04690 29 11 O 1S 0.20300 -0.06211 -0.07031 0.19129 0.04067 30 1PX 0.06958 0.10440 -0.16720 -0.21120 0.16275 31 1PY 0.18016 -0.01992 -0.08261 0.17444 0.06420 32 1PZ -0.04462 -0.05713 0.03383 0.06405 0.19387 33 12 O 1S 0.15053 -0.09595 0.04295 0.16878 0.09096 34 1PX 0.03990 -0.09550 -0.13842 0.10500 -0.18589 35 1PY -0.03469 0.16065 -0.09520 0.25796 0.07319 36 1PZ 0.11686 -0.09741 0.10947 0.11796 0.18289 37 13 O 1S 0.26429 0.09103 -0.11192 -0.05810 0.05796 38 1PX -0.25988 -0.14187 0.07491 0.18963 0.11858 39 1PY -0.22996 -0.07419 0.26639 0.11852 -0.14566 40 1PZ 0.08608 0.01424 -0.07867 -0.04877 0.29239 41 14 O 1S 0.14280 -0.19795 0.06127 -0.07877 -0.00381 42 1PX -0.08759 -0.00216 -0.24530 0.09477 -0.22999 43 1PY 0.13298 -0.24222 0.05293 -0.20695 -0.04304 44 1PZ -0.15099 0.26289 -0.08835 0.15462 0.12298 45 15 C 1S -0.13019 -0.04083 -0.01303 0.02578 0.02209 46 1PX 0.15023 0.07013 0.02086 -0.07463 -0.01505 47 1PY -0.17973 -0.09154 0.17965 0.16967 -0.08762 48 1PZ -0.03663 -0.02832 -0.03955 0.01961 0.24683 49 16 H 1S -0.12172 -0.05735 0.01951 0.06913 0.13126 50 17 H 1S -0.14270 -0.05900 0.07927 0.09257 -0.13264 51 18 H 1S -0.02660 0.00056 -0.10916 -0.04920 0.06919 52 19 C 1S -0.07003 0.05671 0.00712 0.02398 0.00969 53 1PX -0.05258 0.02927 -0.14190 0.09978 -0.15323 54 1PY -0.07385 0.11635 0.01895 0.07844 0.02595 55 1PZ -0.08991 0.18677 -0.06557 0.17920 0.11128 56 20 H 1S -0.04327 0.09000 0.06072 0.02940 0.12491 57 21 H 1S -0.09035 0.11417 -0.09154 0.13806 -0.03283 58 22 H 1S -0.01143 -0.03282 0.03714 -0.05628 -0.06051 16 17 18 19 20 O O O O O Eigenvalues -- -0.62224 -0.61419 -0.60237 -0.58899 -0.55111 1 1 C 1S 0.03463 0.00629 0.09946 0.03375 -0.02195 2 1PX 0.09270 -0.00507 -0.15041 0.14120 -0.24024 3 1PY -0.09988 -0.02773 -0.11007 0.33479 0.20773 4 1PZ -0.01748 -0.03688 -0.08029 0.14134 0.11604 5 2 C 1S -0.03649 -0.01065 -0.10479 0.00861 0.07950 6 1PX -0.05913 0.07453 0.00102 -0.34714 0.18403 7 1PY -0.10611 -0.08724 0.16119 0.04930 0.05815 8 1PZ 0.05116 -0.03321 0.02928 0.04136 0.02757 9 3 C 1S 0.06092 0.05132 0.04654 -0.04242 -0.03438 10 1PX -0.02727 0.16119 0.00037 -0.07660 0.09258 11 1PY -0.04533 -0.03623 0.11669 -0.04454 0.18851 12 1PZ -0.00648 0.05094 -0.06340 0.10463 -0.15972 13 4 C 1S -0.06938 0.00146 -0.10807 -0.00392 0.04017 14 1PX -0.05779 0.06196 0.12203 0.10573 0.25945 15 1PY 0.08465 0.13065 -0.04401 0.08963 -0.19429 16 1PZ -0.03876 -0.05449 -0.09528 0.02590 -0.02264 17 5 H 1S -0.02634 0.06854 -0.10938 -0.21388 0.13035 18 6 H 1S 0.00296 0.03859 0.08847 -0.12984 0.14078 19 7 H 1S -0.05128 -0.09486 -0.11334 -0.07296 -0.01789 20 8 H 1S 0.07637 0.02874 0.15130 -0.24525 -0.16596 21 9 C 1S -0.07347 0.00708 -0.04277 0.04175 0.00692 22 1PX -0.01745 -0.00985 0.08257 0.05413 -0.01781 23 1PY -0.14935 0.14001 -0.14384 -0.00831 -0.01583 24 1PZ -0.02254 0.29783 0.14877 -0.03711 -0.05284 25 10 C 1S 0.09105 0.01989 0.05452 -0.01407 -0.05891 26 1PX -0.03133 0.14526 0.10154 0.11193 0.08633 27 1PY 0.04360 0.05586 -0.12813 0.02265 -0.05558 28 1PZ 0.25010 0.06043 -0.08166 -0.01029 -0.09235 29 11 O 1S 0.23384 -0.16381 0.22077 -0.00299 0.00474 30 1PX -0.09860 0.04588 0.00957 0.06172 0.02560 31 1PY 0.25920 -0.16552 0.29217 -0.01862 0.00457 32 1PZ -0.03404 0.29274 0.12872 -0.04062 -0.08622 33 12 O 1S -0.34560 -0.16184 0.03891 -0.03334 0.09064 34 1PX -0.25561 0.02765 0.13133 0.08977 0.22955 35 1PY -0.08612 -0.00462 -0.12707 0.03927 0.06346 36 1PZ -0.32402 -0.21672 -0.00727 -0.07947 0.11856 37 13 O 1S 0.04063 -0.08656 0.07736 0.03554 0.07343 38 1PX 0.20020 -0.09241 0.33521 0.01405 0.18591 39 1PY -0.07848 0.23362 -0.09276 -0.11460 -0.09697 40 1PZ -0.10161 0.40244 0.16726 -0.07037 0.00776 41 14 O 1S -0.07861 -0.05694 0.08315 -0.04353 -0.07975 42 1PX -0.06083 0.15634 0.07945 0.38324 0.03911 43 1PY 0.34820 0.16828 -0.14648 0.11427 0.19396 44 1PZ 0.18803 0.06023 -0.26457 -0.05082 0.22021 45 15 C 1S 0.04386 -0.04937 0.04749 0.01125 0.01315 46 1PX -0.16723 0.29202 -0.13563 -0.09789 -0.11873 47 1PY 0.06637 0.06851 0.08205 -0.10445 0.00111 48 1PZ 0.01042 0.22814 0.28257 -0.04419 0.18494 49 16 H 1S 0.04349 0.13620 0.21412 -0.05409 0.12086 50 17 H 1S 0.08415 -0.16380 -0.03714 0.00171 -0.05243 51 18 H 1S 0.04942 -0.17030 0.03544 0.10230 0.05714 52 19 C 1S -0.07331 -0.04011 0.03373 -0.01895 -0.01496 53 1PX -0.11656 0.08688 0.09771 0.38956 -0.03548 54 1PY -0.27186 -0.15427 0.17451 -0.12413 -0.27001 55 1PZ -0.01253 -0.02586 -0.17596 -0.12685 0.31421 56 20 H 1S -0.03509 -0.10544 -0.05396 -0.29126 0.06246 57 21 H 1S -0.12605 0.00481 0.01505 0.14274 0.07995 58 22 H 1S -0.12596 -0.05009 0.18457 0.05012 -0.29868 21 22 23 24 25 O O O O O Eigenvalues -- -0.54142 -0.53147 -0.52122 -0.51542 -0.49422 1 1 C 1S -0.02210 0.02618 0.02022 0.07325 -0.02216 2 1PX 0.06623 -0.06213 0.11770 0.02019 0.22494 3 1PY -0.00189 -0.00913 0.19074 -0.12346 -0.14022 4 1PZ 0.14523 0.04882 0.07641 -0.13311 0.10701 5 2 C 1S 0.02840 -0.01201 -0.00996 -0.04922 -0.04028 6 1PX -0.07755 0.02463 -0.16949 -0.13222 -0.18149 7 1PY -0.01315 0.03415 -0.08855 0.22966 -0.07343 8 1PZ 0.09389 0.04130 -0.07717 0.07640 0.13138 9 3 C 1S 0.06293 0.02076 -0.02509 0.01167 0.06762 10 1PX -0.08619 0.02893 -0.03701 -0.24177 0.18976 11 1PY 0.25668 0.14327 0.04338 -0.23256 0.12801 12 1PZ -0.06718 0.12734 0.02787 0.13840 -0.10935 13 4 C 1S 0.00279 -0.02219 0.02376 -0.05882 -0.02468 14 1PX -0.09694 0.10423 0.01124 -0.06926 -0.21444 15 1PY -0.20693 -0.01196 -0.02982 0.17862 -0.04372 16 1PZ 0.21675 0.08950 0.08934 -0.16399 0.21059 17 5 H 1S -0.04240 -0.00974 -0.06337 -0.20807 -0.13715 18 6 H 1S 0.11911 0.02704 -0.01277 -0.24827 0.22469 19 7 H 1S 0.20938 -0.01934 0.05492 -0.15440 0.20484 20 8 H 1S -0.05324 0.01260 -0.15455 0.16534 0.04253 21 9 C 1S -0.05156 -0.00345 -0.00082 0.03773 -0.03822 22 1PX 0.12029 0.16246 0.02900 0.07843 -0.18008 23 1PY -0.09607 -0.01497 -0.01484 -0.06269 0.01284 24 1PZ -0.11780 0.32916 -0.07210 -0.08665 0.05074 25 10 C 1S -0.00823 -0.00446 -0.01119 0.03485 -0.03414 26 1PX -0.06533 0.07705 0.32686 0.06714 0.10443 27 1PY -0.00987 -0.04375 0.12958 -0.23092 -0.09270 28 1PZ 0.00765 -0.04508 -0.06255 -0.09063 0.06965 29 11 O 1S 0.13163 0.05398 0.01537 0.05265 -0.02209 30 1PX -0.01675 0.16765 0.01601 0.00871 -0.25980 31 1PY 0.28716 0.17062 0.03773 0.08718 -0.08752 32 1PZ -0.15862 0.49799 -0.11597 -0.12615 0.08132 33 12 O 1S 0.02141 0.02125 -0.07295 0.07606 -0.06204 34 1PX -0.06589 0.15192 0.43443 0.24368 0.13068 35 1PY 0.02379 -0.03250 0.06793 -0.24827 -0.21458 36 1PZ 0.07634 -0.00060 -0.37326 0.13195 -0.13517 37 13 O 1S -0.03697 0.00236 0.00589 -0.06245 -0.04976 38 1PX -0.14275 -0.02828 -0.02132 -0.15128 0.03777 39 1PY 0.20254 0.04379 0.00951 0.09054 0.05229 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1S 0.00000 0.00000 0.84211 Gross orbital populations: 1 1 1 C 1S 1.10934 2 1PX 0.95905 3 1PY 1.05480 4 1PZ 0.94727 5 2 C 1S 1.12231 6 1PX 1.07001 7 1PY 1.02304 8 1PZ 1.06821 9 3 C 1S 1.12853 10 1PX 1.03845 11 1PY 1.03905 12 1PZ 1.09963 13 4 C 1S 1.11372 14 1PX 0.99131 15 1PY 0.97888 16 1PZ 0.95966 17 5 H 1S 0.80633 18 6 H 1S 0.78460 19 7 H 1S 0.82756 20 8 H 1S 0.83495 21 9 C 1S 1.08792 22 1PX 0.81355 23 1PY 0.78522 24 1PZ 0.67956 25 10 C 1S 1.08792 26 1PX 0.68256 27 1PY 0.82527 28 1PZ 0.76907 29 11 O 1S 1.85204 30 1PX 1.78740 31 1PY 1.31353 32 1PZ 1.55129 33 12 O 1S 1.85163 34 1PX 1.48830 35 1PY 1.80600 36 1PZ 1.34625 37 13 O 1S 1.85003 38 1PX 1.31033 39 1PY 1.50003 40 1PZ 1.78156 41 14 O 1S 1.85041 42 1PX 1.79095 43 1PY 1.26273 44 1PZ 1.53160 45 15 C 1S 1.10438 46 1PX 0.81962 47 1PY 1.12121 48 1PZ 1.13001 49 16 H 1S 0.85370 50 17 H 1S 0.84693 51 18 H 1S 0.84445 52 19 C 1S 1.10636 53 1PX 1.15797 54 1PY 0.78186 55 1PZ 1.13811 56 20 H 1S 0.84784 57 21 H 1S 0.84357 58 22 H 1S 0.84211 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.070463 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.283583 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.305654 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.043577 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.806331 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.784599 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.827561 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.834948 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.366258 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.364815 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.504257 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.492178 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.441955 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.435699 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.175225 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.853702 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.846935 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844452 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 19 C 4.184294 0.000000 0.000000 0.000000 20 H 0.000000 0.847835 0.000000 0.000000 21 H 0.000000 0.000000 0.843569 0.000000 22 H 0.000000 0.000000 0.000000 0.842111 Mulliken charges: 1 1 C -0.070463 2 C -0.283583 3 C -0.305654 4 C -0.043577 5 H 0.193669 6 H 0.215401 7 H 0.172439 8 H 0.165052 9 C 0.633742 10 C 0.635185 11 O -0.504257 12 O -0.492178 13 O -0.441955 14 O -0.435699 15 C -0.175225 16 H 0.146298 17 H 0.153065 18 H 0.155548 19 C -0.184294 20 H 0.152165 21 H 0.156431 22 H 0.157889 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.094589 2 C -0.089913 3 C -0.090253 4 C 0.128862 9 C 0.633742 10 C 0.635185 11 O -0.504257 12 O -0.492178 13 O -0.441955 14 O -0.435699 15 C 0.279686 19 C 0.282191 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8204 Y= -2.2845 Z= -1.2685 Tot= 2.7388 N-N= 4.098143155120D+02 E-N=-7.352595491491D+02 KE=-3.929358363027D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.187761 -0.970220 2 O -1.183016 -0.970287 3 O -1.125587 -0.922472 4 O -1.122206 -0.915315 5 O -1.082369 -1.052513 6 O -1.024984 -0.975405 7 O -0.961497 -0.902437 8 O -0.929714 -0.894881 9 O -0.873284 -0.840401 10 O -0.814380 -0.739428 11 O -0.757411 -0.671942 12 O -0.717729 -0.647431 13 O -0.665324 -0.589905 14 O -0.651264 -0.536183 15 O -0.625356 -0.534872 16 O -0.622237 -0.477664 17 O -0.614189 -0.496210 18 O -0.602373 -0.500254 19 O -0.588994 -0.536504 20 O -0.551105 -0.485414 21 O -0.541416 -0.491318 22 O -0.531467 -0.460064 23 O -0.521223 -0.442899 24 O -0.515418 -0.469931 25 O -0.494221 -0.450704 26 O -0.483346 -0.391875 27 O -0.476047 -0.395376 28 O -0.442413 -0.417450 29 O -0.420338 -0.283041 30 O -0.419903 -0.278520 31 O -0.411100 -0.256567 32 O -0.407815 -0.270797 33 O -0.396681 -0.378512 34 V -0.033227 -0.292179 35 V 0.002240 -0.255770 36 V 0.021787 -0.206358 37 V 0.041446 -0.197335 38 V 0.043473 -0.202921 39 V 0.050645 -0.209733 40 V 0.099156 -0.194357 41 V 0.106996 -0.171973 42 V 0.123141 -0.115135 43 V 0.125642 -0.109329 44 V 0.138334 -0.169216 45 V 0.156802 -0.137734 46 V 0.159428 -0.109476 47 V 0.171033 -0.152712 48 V 0.175231 -0.186695 49 V 0.182234 -0.248998 50 V 0.186116 -0.214023 51 V 0.189210 -0.241821 52 V 0.190844 -0.244528 53 V 0.191140 -0.241101 54 V 0.192329 -0.227184 55 V 0.192686 -0.234308 56 V 0.205383 -0.260856 57 V 0.206430 -0.268428 58 V 0.208593 -0.264802 Total kinetic energy from orbitals=-3.929358363027D+01 1|1| IMPERIAL COLLEGE-CHWS-285|FOpt|RPM6|ZDO|C8H10O4|VHP115|18-Dec-201 7|0||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-0.8732360161,0.223417372 7,0.0723049033|C,-2.1161479753,-0.2170182821,0.2840859275|C,0.53826281 98,-1.7456942011,-0.4186577525|C,0.3550263644,-0.5728580906,0.19741760 19|H,-2.9915755158,0.4346255075,0.1871499527|H,-0.2371784277,-2.214696 6587,-1.0453303344|H,1.1386802415,-0.1235184872,0.8241219171|H,-0.6971 939441,1.2723981056,-0.2050476698|C,1.7699440532,-2.5512773991,-0.3015 687948|C,-2.4671275105,-1.592719186,0.7123266467|O,1.9102228599,-3.733 169509,-0.5132626368|O,-2.8512597969,-1.9694522553,1.7922700388|O,2.83 07970096,-1.7573056475,0.0918302655|O,-2.3366955254,-2.446879318,-0.36 22918215|C,4.110355445,-2.4224898303,0.2656715444|H,4.0749466983,-3.02 19646382,1.1803692598|H,4.3305138206,-3.0534424154,-0.6024549483|H,4.8 085791235,-1.5835849886,0.3504193651|C,-2.6311541563,-3.8519856049,-0. 1296118182|H,-1.7286849488,-4.3229015078,0.273982432|H,-3.4741069935,- 3.9645102161,0.5610865393|H,-2.8711634455,-4.2220641699,-1.131811618|| Version=EM64W-G09RevD.01|State=1-A|HF=-0.2244179|RMSD=8.722e-009|RMSF= 3.822e-006|Dipole=0.3733196,0.926668,-0.4037102|PG=C01 [X(C8H10O4)]||@ THE NUMBERS ARE MEANINGLESS, BUT THE TRENDS ARE IMPORTANT. -- LARRY BURGGRAF Job cpu time: 0 days 0 hours 0 minutes 36.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 18 13:20:14 2017. 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=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_reacOpt_vhp115.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.8732360161,0.2234173727,0.0723049033 C,0,-2.1161479753,-0.2170182821,0.2840859275 C,0,0.5382628198,-1.7456942011,-0.4186577525 C,0,0.3550263644,-0.5728580906,0.1974176019 H,0,-2.9915755158,0.4346255075,0.1871499527 H,0,-0.2371784277,-2.2146966587,-1.0453303344 H,0,1.1386802415,-0.1235184872,0.8241219171 H,0,-0.6971939441,1.2723981056,-0.2050476698 C,0,1.7699440532,-2.5512773991,-0.3015687948 C,0,-2.4671275105,-1.592719186,0.7123266467 O,0,1.9102228599,-3.733169509,-0.5132626368 O,0,-2.8512597969,-1.9694522553,1.7922700388 O,0,2.8307970096,-1.7573056475,0.0918302655 O,0,-2.3366955254,-2.446879318,-0.3622918215 C,0,4.110355445,-2.4224898303,0.2656715444 H,0,4.0749466983,-3.0219646382,1.1803692598 H,0,4.3305138206,-3.0534424154,-0.6024549483 H,0,4.8085791235,-1.5835849886,0.3504193651 C,0,-2.6311541563,-3.8519856049,-0.1296118182 H,0,-1.7286849488,-4.3229015078,0.273982432 H,0,-3.4741069935,-3.9645102161,0.5610865393 H,0,-2.8711634455,-4.2220641699,-1.131811618 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3355 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4691 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0992 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.0956 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.4829 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3374 calculate D2E/DX2 analytically ! ! R7 R(3,6) 1.1018 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.4764 calculate D2E/DX2 analytically ! ! R9 R(4,7) 1.0994 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.2089 calculate D2E/DX2 analytically ! ! R11 R(9,13) 1.3822 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.2066 calculate D2E/DX2 analytically ! ! R13 R(10,14) 1.3789 calculate D2E/DX2 analytically ! ! R14 R(13,15) 1.4526 calculate D2E/DX2 analytically ! ! R15 R(14,19) 1.4544 calculate D2E/DX2 analytically ! ! R16 R(15,16) 1.0942 calculate D2E/DX2 analytically ! ! R17 R(15,17) 1.0955 calculate D2E/DX2 analytically ! ! R18 R(15,18) 1.0947 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.095 calculate D2E/DX2 analytically ! ! R20 R(19,21) 1.0956 calculate D2E/DX2 analytically ! ! R21 R(19,22) 1.095 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 125.8607 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.2495 calculate D2E/DX2 analytically ! ! A3 A(4,1,8) 113.8803 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 122.2373 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 124.8889 calculate D2E/DX2 analytically ! ! A6 A(5,2,10) 112.8421 calculate D2E/DX2 analytically ! ! A7 A(4,3,6) 122.6061 calculate D2E/DX2 analytically ! ! A8 A(4,3,9) 123.7981 calculate D2E/DX2 analytically ! ! A9 A(6,3,9) 113.5771 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 123.4099 calculate D2E/DX2 analytically ! ! A11 A(1,4,7) 115.0204 calculate D2E/DX2 analytically ! ! A12 A(3,4,7) 121.5557 calculate D2E/DX2 analytically ! ! A13 A(3,9,11) 128.053 calculate D2E/DX2 analytically ! ! A14 A(3,9,13) 110.4525 calculate D2E/DX2 analytically ! ! A15 A(11,9,13) 121.4917 calculate D2E/DX2 analytically ! ! A16 A(2,10,12) 128.5711 calculate D2E/DX2 analytically ! ! A17 A(2,10,14) 109.0994 calculate D2E/DX2 analytically ! ! A18 A(12,10,14) 122.2927 calculate D2E/DX2 analytically ! ! A19 A(9,13,15) 116.5575 calculate D2E/DX2 analytically ! ! A20 A(10,14,19) 117.0412 calculate D2E/DX2 analytically ! ! A21 A(13,15,16) 108.8096 calculate D2E/DX2 analytically ! ! A22 A(13,15,17) 110.2383 calculate D2E/DX2 analytically ! ! A23 A(13,15,18) 102.7195 calculate D2E/DX2 analytically ! ! A24 A(16,15,17) 110.6949 calculate D2E/DX2 analytically ! ! A25 A(16,15,18) 112.0709 calculate D2E/DX2 analytically ! ! A26 A(17,15,18) 111.9939 calculate D2E/DX2 analytically ! ! A27 A(14,19,20) 107.9138 calculate D2E/DX2 analytically ! ! A28 A(14,19,21) 110.8469 calculate D2E/DX2 analytically ! ! A29 A(14,19,22) 102.9723 calculate D2E/DX2 analytically ! ! A30 A(20,19,21) 110.9516 calculate D2E/DX2 analytically ! ! A31 A(20,19,22) 111.8785 calculate D2E/DX2 analytically ! ! A32 A(21,19,22) 111.9417 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) 179.1028 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) 1.2996 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,5) 0.2958 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,10) -177.5075 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) 52.5668 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,7) -128.7792 calculate D2E/DX2 analytically ! ! D7 D(8,1,4,3) -128.5601 calculate D2E/DX2 analytically ! ! D8 D(8,1,4,7) 50.0939 calculate D2E/DX2 analytically ! ! D9 D(1,2,10,12) 106.7265 calculate D2E/DX2 analytically ! ! D10 D(1,2,10,14) -75.4683 calculate D2E/DX2 analytically ! ! D11 D(5,2,10,12) -71.2573 calculate D2E/DX2 analytically ! ! D12 D(5,2,10,14) 106.5479 calculate D2E/DX2 analytically ! ! D13 D(6,3,4,1) -1.8265 calculate D2E/DX2 analytically ! ! D14 D(6,3,4,7) 179.6049 calculate D2E/DX2 analytically ! ! D15 D(9,3,4,1) 179.8488 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,7) 1.2802 calculate D2E/DX2 analytically ! ! D17 D(4,3,9,11) 159.0394 calculate D2E/DX2 analytically ! ! D18 D(4,3,9,13) -21.5765 calculate D2E/DX2 analytically ! ! D19 D(6,3,9,11) -19.4209 calculate D2E/DX2 analytically ! ! D20 D(6,3,9,13) 159.9633 calculate D2E/DX2 analytically ! ! D21 D(3,9,13,15) 179.2208 calculate D2E/DX2 analytically ! ! D22 D(11,9,13,15) -1.3479 calculate D2E/DX2 analytically ! ! D23 D(2,10,14,19) 179.543 calculate D2E/DX2 analytically ! ! D24 D(12,10,14,19) -2.4868 calculate D2E/DX2 analytically ! ! D25 D(9,13,15,16) -73.1263 calculate D2E/DX2 analytically ! ! D26 D(9,13,15,17) 48.4392 calculate D2E/DX2 analytically ! ! D27 D(9,13,15,18) 167.9384 calculate D2E/DX2 analytically ! ! D28 D(10,14,19,20) -84.3984 calculate D2E/DX2 analytically ! ! D29 D(10,14,19,21) 37.2847 calculate D2E/DX2 analytically ! ! D30 D(10,14,19,22) 157.1545 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.873236 0.223417 0.072305 2 6 0 -2.116148 -0.217018 0.284086 3 6 0 0.538263 -1.745694 -0.418658 4 6 0 0.355026 -0.572858 0.197418 5 1 0 -2.991576 0.434626 0.187150 6 1 0 -0.237178 -2.214697 -1.045330 7 1 0 1.138680 -0.123518 0.824122 8 1 0 -0.697194 1.272398 -0.205048 9 6 0 1.769944 -2.551277 -0.301569 10 6 0 -2.467128 -1.592719 0.712327 11 8 0 1.910223 -3.733170 -0.513263 12 8 0 -2.851260 -1.969452 1.792270 13 8 0 2.830797 -1.757306 0.091830 14 8 0 -2.336696 -2.446879 -0.362292 15 6 0 4.110355 -2.422490 0.265672 16 1 0 4.074947 -3.021965 1.180369 17 1 0 4.330514 -3.053442 -0.602455 18 1 0 4.808579 -1.583585 0.350419 19 6 0 -2.631154 -3.851986 -0.129612 20 1 0 -1.728685 -4.322902 0.273982 21 1 0 -3.474107 -3.964510 0.561087 22 1 0 -2.871163 -4.222064 -1.131812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335539 0.000000 3 C 2.471998 3.142705 0.000000 4 C 1.469128 2.498167 1.337411 0.000000 5 H 2.131938 1.095632 4.192917 3.494978 0.000000 6 H 2.756461 3.047719 1.101813 2.142607 4.015547 7 H 2.175638 3.300650 2.129896 1.099444 4.216191 8 H 1.099216 2.114484 3.268159 2.161970 2.473837 9 C 3.850339 4.570937 1.476385 2.482966 5.641501 10 C 2.499694 1.482946 3.214794 3.044635 2.158931 11 O 4.872896 5.404697 2.416875 3.593226 6.472150 12 O 3.417534 2.426115 4.053040 3.843735 2.894078 13 O 4.200417 5.184758 2.348712 2.746544 6.222031 14 O 3.075886 2.332108 2.959767 3.327251 3.005632 15 C 5.645742 6.605588 3.699487 4.186680 7.655501 16 H 6.020367 6.855706 4.085815 4.560935 7.929075 17 H 6.186447 7.098641 4.015614 4.753693 8.148809 18 H 5.968721 7.058594 4.342046 4.569367 8.058675 19 C 4.442967 3.694505 3.816440 4.447123 4.313383 20 H 4.630495 4.124137 3.501543 4.290751 4.923058 21 H 4.954006 3.995557 4.688513 5.128140 4.441290 22 H 5.020350 4.314534 4.273779 5.048946 4.841376 6 7 8 9 10 6 H 0.000000 7 H 3.124238 0.000000 8 H 3.616285 2.525511 0.000000 9 C 2.166797 2.749488 4.551547 0.000000 10 C 2.906697 3.895240 3.490435 4.460896 0.000000 11 O 2.683317 3.925997 5.652373 1.208868 5.024420 12 O 3.865946 4.501600 4.374800 5.106683 1.206550 13 O 3.303758 2.463488 4.659824 1.382231 5.336676 14 O 2.220005 4.345552 4.067643 4.108415 1.378915 15 C 4.545652 3.798419 6.081637 2.411612 6.644645 16 H 4.919334 4.141203 6.567668 2.780418 6.712715 17 H 4.665131 4.561510 6.644447 2.626637 7.076036 18 H 5.273148 3.977983 6.227256 3.254969 7.284708 19 C 3.041443 5.387274 5.477700 4.592502 2.416620 20 H 2.899949 5.114612 5.709713 3.963624 2.862051 21 H 4.014988 6.008345 5.976907 5.499225 2.581138 22 H 3.312836 6.058267 5.981150 5.002071 3.236904 11 12 13 14 15 11 O 0.000000 12 O 5.576549 0.000000 13 O 2.262218 5.934835 0.000000 14 O 4.440006 2.266021 5.233041 0.000000 15 C 2.676790 7.141417 1.452570 6.477608 0.000000 16 H 2.839055 7.032392 2.081391 6.619644 1.094210 17 H 2.515510 7.647720 2.100275 6.699050 1.095543 18 H 3.710408 7.803907 2.002166 7.232440 1.094742 19 C 4.559102 2.699261 5.854027 1.454362 6.902728 20 H 3.769508 3.017299 5.234915 2.072192 6.140523 21 H 5.495339 2.425697 6.696549 2.109392 7.745267 22 H 4.845955 3.691194 6.331247 2.007261 7.343911 16 17 18 19 20 16 H 0.000000 17 H 1.801324 0.000000 18 H 1.815480 1.815763 0.000000 19 C 6.883079 7.023252 7.792670 0.000000 20 H 6.016321 6.252484 7.088407 1.095035 0.000000 21 H 7.632831 7.943298 8.620677 1.095580 1.804819 22 H 7.418549 7.315056 8.254516 1.094974 1.814299 21 22 21 H 0.000000 22 H 1.815428 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 0.957337 -2.065924 -0.430326 2 6 0 2.169289 -1.532749 -0.255510 3 6 0 -0.665084 -0.203602 -0.531722 4 6 0 -0.321662 -1.422362 -0.101196 5 1 0 3.087792 -2.073357 -0.509489 6 1 0 0.005071 0.420231 -1.144679 7 1 0 -1.001739 -2.027647 0.515167 8 1 0 0.852687 -3.081815 -0.836884 9 6 0 -1.949039 0.449844 -0.208952 10 6 0 2.431470 -0.196674 0.332108 11 8 0 -2.214228 1.628794 -0.242305 12 8 0 2.875692 0.072111 1.421229 13 8 0 -2.893878 -0.492885 0.150361 14 8 0 2.127936 0.773462 -0.599616 15 6 0 -4.207495 0.009781 0.513264 16 1 0 -4.144195 0.484368 1.497162 17 1 0 -4.561206 0.723546 -0.238829 18 1 0 -4.816428 -0.899749 0.533682 19 6 0 2.313771 2.158460 -0.196609 20 1 0 1.412447 2.477818 0.336988 21 1 0 3.201887 2.264611 0.436066 22 1 0 2.427987 2.679498 -1.152873 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6031192 0.4888626 0.4098758 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.809104263617 -3.904030098082 -0.813198298728 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 4.099362368931 -2.896474992206 -0.482844572503 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.256826616306 -0.384751449058 -1.004809314171 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -0.607853165028 -2.687874981602 -0.191231782735 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 5.835080752016 -3.918076961831 -0.962794166837 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 0.009582053193 0.794121939970 -2.163130108949 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 -1.893012209635 -3.831697940340 0.973525320111 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 1.611344698556 -5.823786331852 -1.581481152781 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 21 - 24 -3.683150515038 0.850081115687 -0.394861316128 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C10 Shell 10 SP 6 bf 25 - 28 4.594812641435 -0.371659788079 0.627593219010 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom O11 Shell 11 SP 6 bf 29 - 32 -4.184284226796 3.077974429122 -0.457890477169 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O12 Shell 12 SP 6 bf 33 - 36 5.434270934191 0.136269324071 2.685733742353 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O13 Shell 13 SP 6 bf 37 - 40 -5.468637411545 -0.931417436100 0.284140664438 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O14 Shell 14 SP 6 bf 41 - 44 4.021216125946 1.461631135452 -1.133110827085 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C15 Shell 15 SP 6 bf 45 - 48 -7.951013737773 0.018482712216 0.969927475349 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H16 Shell 16 S 6 bf 49 - 49 -7.831393803237 0.915322293563 2.829225880853 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 50 - 50 -8.619429969067 1.367303042013 -0.451320996214 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 51 - 51 -9.101728974796 -1.700279461669 1.008512715419 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C19 Shell 19 SP 6 bf 52 - 55 4.372394066577 4.078898160582 -0.371536793389 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H20 Shell 20 S 6 bf 56 - 56 2.669137130532 4.682397011215 0.636814133527 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 57 - 57 6.050689746345 4.279494971592 0.824045738753 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H22 Shell 22 S 6 bf 58 - 58 4.588231363234 5.063517740230 -2.178613884409 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 409.8143155120 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\vhp115\AMy work\AAyear 3 transition structures\extension\ex_reacOpt_vhp115.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) = -0.224417903410 A.U. after 2 cycles NFock= 1 Conv=0.20D-08 -V/T= 0.9943 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=2.15D-01 Max=3.20D+00 NDo= 69 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=3.32D-02 Max=3.04D-01 NDo= 69 LinEq1: Iter= 2 NonCon= 69 RMS=6.85D-03 Max=5.13D-02 NDo= 69 LinEq1: Iter= 3 NonCon= 69 RMS=1.24D-03 Max=1.62D-02 NDo= 69 LinEq1: Iter= 4 NonCon= 69 RMS=2.41D-04 Max=1.43D-03 NDo= 69 LinEq1: Iter= 5 NonCon= 69 RMS=4.05D-05 Max=3.22D-04 NDo= 69 LinEq1: Iter= 6 NonCon= 69 RMS=7.47D-06 Max=4.36D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.37D-06 Max=7.41D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.22D-07 Max=1.15D-06 NDo= 69 LinEq1: Iter= 9 NonCon= 3 RMS=3.28D-08 Max=1.64D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=5.07D-09 Max=2.37D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 84.10 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 -- -1.18776 -1.18302 -1.12559 -1.12221 -1.08237 Alpha occ. eigenvalues -- -1.02498 -0.96150 -0.92971 -0.87328 -0.81438 Alpha occ. eigenvalues -- -0.75741 -0.71773 -0.66532 -0.65126 -0.62536 Alpha occ. eigenvalues -- -0.62224 -0.61419 -0.60237 -0.58899 -0.55111 Alpha occ. eigenvalues -- -0.54142 -0.53147 -0.52122 -0.51542 -0.49422 Alpha occ. eigenvalues -- -0.48335 -0.47605 -0.44241 -0.42034 -0.41990 Alpha occ. eigenvalues -- -0.41110 -0.40781 -0.39668 Alpha virt. eigenvalues -- -0.03323 0.00224 0.02179 0.04145 0.04347 Alpha virt. eigenvalues -- 0.05065 0.09916 0.10700 0.12314 0.12564 Alpha virt. eigenvalues -- 0.13833 0.15680 0.15943 0.17103 0.17523 Alpha virt. eigenvalues -- 0.18223 0.18612 0.18921 0.19084 0.19114 Alpha virt. eigenvalues -- 0.19233 0.19269 0.20538 0.20643 0.20859 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18776 -1.18302 -1.12559 -1.12221 -1.08237 1 1 C 1S 0.02670 -0.01055 0.08481 0.03716 0.46770 2 1PX 0.01589 0.00014 0.00522 -0.01336 0.00801 3 1PY 0.02106 -0.00011 0.03129 0.00917 0.10078 4 1PZ 0.01289 -0.00075 0.00066 0.00440 0.03378 5 2 C 1S 0.10741 -0.00587 0.08551 0.01518 0.37502 6 1PX 0.02023 0.00257 -0.03331 -0.01015 -0.13700 7 1PY 0.07779 0.00136 0.03711 -0.00625 -0.01590 8 1PZ 0.05205 -0.00016 -0.02460 0.00315 -0.00174 9 3 C 1S 0.01224 0.10079 0.07258 0.07424 0.34601 10 1PX 0.00643 -0.07704 0.01233 -0.03336 0.03846 11 1PY -0.00275 0.06111 -0.02137 -0.05453 -0.11315 12 1PZ 0.00205 0.01628 0.00733 0.02580 0.04258 13 4 C 1S 0.01610 0.00867 0.08376 0.08983 0.45049 14 1PX 0.00990 -0.01664 0.01486 -0.01917 0.07492 15 1PY 0.00461 0.02038 0.01625 0.02152 0.05081 16 1PZ -0.00009 0.00033 -0.01132 -0.00556 -0.05012 17 5 H 1S 0.03721 -0.00186 0.02075 0.00430 0.11980 18 6 H 1S 0.00918 0.03940 0.03934 0.00204 0.12427 19 7 H 1S 0.00388 0.00616 0.02702 0.04223 0.15429 20 8 H 1S 0.00291 -0.00391 0.02507 0.01310 0.16141 21 9 C 1S 0.00212 0.49835 0.02223 0.08575 0.10331 22 1PX 0.00247 -0.11837 0.00047 -0.13622 0.11059 23 1PY -0.00102 0.25128 -0.05366 -0.32700 -0.04322 24 1PZ -0.00019 0.01043 0.00605 0.07214 -0.02237 25 10 C 1S 0.49970 -0.00133 0.09975 -0.00712 0.10816 26 1PX 0.09948 -0.00063 -0.11933 0.01105 -0.05159 27 1PY 0.11690 0.00250 0.13846 -0.02862 -0.14843 28 1PZ 0.23306 -0.00135 -0.31167 0.03806 -0.04510 29 11 O 1S -0.00034 0.65069 -0.05576 -0.34306 -0.01206 30 1PX 0.00069 0.05901 -0.00500 -0.07042 0.03233 31 1PY -0.00026 -0.33324 0.00951 0.06222 -0.01810 32 1PZ -0.00005 0.01356 0.00093 0.01513 -0.00602 33 12 O 1S 0.65650 -0.00187 -0.33810 0.04032 -0.05403 34 1PX -0.12468 0.00028 0.02262 -0.00374 -0.01181 35 1PY -0.06094 0.00088 0.06967 -0.01160 -0.03997 36 1PZ -0.31032 0.00072 0.05081 -0.00608 -0.00346 37 13 O 1S -0.00058 0.25466 0.08482 0.74678 -0.12371 38 1PX 0.00089 0.02902 0.00866 -0.01171 0.09181 39 1PY -0.00016 0.15875 0.01696 0.16164 -0.02787 40 1PZ -0.00013 -0.02171 -0.00311 -0.00659 -0.02199 41 14 O 1S 0.23902 0.00581 0.74684 -0.11009 -0.16221 42 1PX 0.05300 -0.00120 0.05080 -0.00857 -0.03037 43 1PY -0.03141 0.00136 0.00901 -0.00794 -0.10991 44 1PZ 0.14664 0.00060 0.15460 -0.02252 -0.02796 45 15 C 1S -0.00063 0.10320 0.02024 0.24009 -0.10835 46 1PX -0.00025 0.07379 0.01617 0.15784 -0.03867 47 1PY 0.00008 0.01157 -0.00433 -0.04242 0.01480 48 1PZ 0.00010 -0.02418 -0.00442 -0.04444 0.01150 49 16 H 1S -0.00021 0.04425 0.00715 0.08664 -0.04073 50 17 H 1S -0.00024 0.05299 0.00690 0.08630 -0.04120 51 18 H 1S -0.00023 0.02497 0.00674 0.08312 -0.04277 52 19 C 1S 0.09452 0.00322 0.23229 -0.03909 -0.13039 53 1PX 0.00444 -0.00097 -0.01699 0.00266 0.00179 54 1PY -0.07207 -0.00132 -0.16423 0.02527 0.05278 55 1PZ 0.01510 -0.00033 -0.03009 0.00477 0.01387 56 20 H 1S 0.03721 0.00229 0.08349 -0.01450 -0.04618 57 21 H 1S 0.05282 0.00097 0.08314 -0.01423 -0.05154 58 22 H 1S 0.02291 0.00130 0.07969 -0.01371 -0.05050 6 7 8 9 10 O O O O O Eigenvalues -- -1.02498 -0.96150 -0.92971 -0.87328 -0.81438 1 1 C 1S -0.22368 0.26331 -0.15884 -0.22554 -0.21937 2 1PX -0.17981 -0.07944 -0.16669 0.20358 -0.17678 3 1PY -0.01547 -0.01523 0.03505 0.05575 0.11622 4 1PZ -0.01064 0.00724 0.00296 -0.00125 0.05378 5 2 C 1S -0.39654 -0.05689 -0.23652 0.26409 -0.05229 6 1PX 0.04229 -0.11709 0.03848 0.13267 0.12299 7 1PY -0.01255 -0.14611 0.09896 0.08913 0.25710 8 1PZ -0.00311 -0.03050 0.01616 0.03673 0.09893 9 3 C 1S 0.41252 -0.03659 0.21220 0.25217 -0.03730 10 1PX -0.07836 0.10588 0.07874 -0.08907 0.15090 11 1PY -0.04500 -0.08721 -0.08120 0.14502 -0.20061 12 1PZ 0.05132 -0.00597 0.01139 -0.01200 0.03528 13 4 C 1S 0.23663 0.20838 0.21605 -0.21961 0.24717 14 1PX -0.13449 0.08699 -0.05112 -0.09461 -0.04590 15 1PY 0.14296 -0.06980 0.09029 0.18211 0.03178 16 1PZ -0.02342 -0.01791 -0.02318 -0.01266 0.02053 17 5 H 1S -0.15492 -0.03184 -0.11588 0.14712 -0.05013 18 6 H 1S 0.12929 -0.00491 0.08944 0.12761 -0.03873 19 7 H 1S 0.10139 0.07817 0.07683 -0.12473 0.12361 20 8 H 1S -0.08223 0.12613 -0.07969 -0.13807 -0.15981 21 9 C 1S 0.23061 -0.16934 -0.09401 0.16830 -0.24480 22 1PX 0.15112 -0.01945 0.10439 0.17826 -0.08863 23 1PY -0.16093 0.11933 0.07859 -0.06204 0.08124 24 1PZ -0.02525 -0.00157 -0.03197 -0.05236 0.03540 25 10 C 1S -0.18802 -0.23603 0.05117 0.15801 0.27226 26 1PX 0.04969 0.03887 -0.01806 -0.00499 -0.02802 27 1PY 0.13022 0.02429 0.09674 -0.18440 -0.08314 28 1PZ 0.12234 0.15781 -0.04647 -0.05247 -0.08839 29 11 O 1S -0.13347 0.10203 0.02930 -0.17263 0.23189 30 1PX 0.04700 -0.01796 0.01496 0.06401 -0.05010 31 1PY -0.03118 0.03880 0.03335 -0.05162 0.12420 32 1PZ -0.00932 0.00279 -0.00621 -0.01724 0.01211 33 12 O 1S 0.12249 0.12550 0.00021 -0.14896 -0.24546 34 1PX 0.00924 0.01488 -0.00971 -0.00963 -0.04790 35 1PY 0.03951 0.02591 0.01794 -0.06383 -0.04388 36 1PZ 0.02202 0.05555 -0.01976 -0.04784 -0.13243 37 13 O 1S -0.06178 -0.06311 -0.17198 -0.17821 0.17265 38 1PX 0.22169 -0.22216 -0.25050 -0.03111 -0.09028 39 1PY -0.00766 -0.02448 -0.03295 0.02741 -0.09808 40 1PZ -0.06253 0.07088 0.08233 0.00434 0.04454 41 14 O 1S 0.02211 -0.07555 0.10764 -0.19648 -0.24384 42 1PX -0.00697 -0.01263 -0.00669 0.00291 0.04228 43 1PY 0.16694 0.33364 -0.19841 0.03511 -0.12610 44 1PZ -0.01332 -0.04378 0.02588 0.01182 0.11552 45 15 C 1S -0.23568 0.30417 0.45270 0.26309 -0.14841 46 1PX -0.03737 -0.00831 -0.05699 -0.08649 0.09411 47 1PY 0.02495 -0.01943 -0.01189 0.02688 -0.06702 48 1PZ 0.01066 0.00418 0.01929 0.02436 -0.02176 49 16 H 1S -0.09467 0.13279 0.20774 0.13520 -0.09294 50 17 H 1S -0.09402 0.12876 0.20054 0.13306 -0.09975 51 18 H 1S -0.10317 0.14626 0.22579 0.13521 -0.06864 52 19 C 1S 0.16428 0.43394 -0.33869 0.28157 0.20983 53 1PX -0.00849 -0.01034 -0.00039 0.00677 0.03356 54 1PY -0.02340 0.00599 -0.03595 0.09939 0.14045 55 1PZ -0.01484 -0.02746 0.01225 0.02049 0.07775 56 20 H 1S 0.06959 0.19055 -0.15264 0.14780 0.12567 57 21 H 1S 0.06475 0.18109 -0.14884 0.14031 0.14206 58 22 H 1S 0.07258 0.20610 -0.16646 0.14607 0.10065 11 12 13 14 15 O O O O O Eigenvalues -- -0.75741 -0.71773 -0.66532 -0.65126 -0.62536 1 1 C 1S -0.09250 0.21740 -0.00010 -0.05437 -0.03511 2 1PX 0.17147 -0.02803 -0.03274 0.22508 0.18970 3 1PY 0.07241 -0.06788 0.29047 0.04385 0.14158 4 1PZ -0.02408 -0.07594 0.07782 -0.09466 0.12527 5 2 C 1S 0.13838 -0.21641 -0.04622 0.07964 0.04730 6 1PX 0.02743 -0.24806 -0.24384 -0.01271 -0.23970 7 1PY -0.07480 -0.01115 0.20004 -0.19059 -0.00844 8 1PZ -0.03885 -0.05171 0.10013 -0.19194 0.04486 9 3 C 1S 0.27459 0.12421 0.00441 0.07784 -0.08658 10 1PX 0.17358 0.04358 0.25049 0.11883 -0.13359 11 1PY 0.04835 0.23841 -0.01918 -0.23214 0.01876 12 1PZ -0.08860 -0.14072 -0.09208 0.03447 0.21774 13 4 C 1S -0.10679 -0.20567 -0.04569 -0.01966 0.00752 14 1PX -0.00616 0.19572 0.25365 -0.09834 -0.09345 15 1PY 0.24188 -0.00411 0.13473 0.27719 -0.00303 16 1PZ -0.09114 -0.11715 -0.12235 -0.09447 0.20118 17 5 H 1S 0.10328 -0.21532 -0.22435 0.11875 -0.11117 18 6 H 1S 0.23054 0.18875 0.13000 -0.01821 -0.14395 19 7 H 1S -0.14970 -0.20386 -0.21401 -0.10110 0.11988 20 8 H 1S -0.08791 0.15732 -0.18946 -0.04691 -0.14728 21 9 C 1S -0.22297 0.02563 -0.01738 -0.11772 0.03236 22 1PX 0.15277 0.13704 -0.25204 -0.18813 0.19175 23 1PY 0.08461 0.04149 0.00382 -0.10386 -0.00138 24 1PZ -0.06616 -0.08928 0.04509 0.08885 0.21952 25 10 C 1S -0.14300 0.08447 0.01176 -0.12234 -0.04111 26 1PX 0.00621 -0.09773 -0.20249 0.01720 -0.26565 27 1PY -0.08863 0.27744 -0.14019 0.25186 0.04337 28 1PZ 0.04585 -0.02522 0.07779 -0.12180 0.04690 29 11 O 1S 0.20300 -0.06211 -0.07031 0.19129 0.04067 30 1PX 0.06958 0.10440 -0.16720 -0.21120 0.16275 31 1PY 0.18016 -0.01992 -0.08261 0.17444 0.06420 32 1PZ -0.04462 -0.05713 0.03383 0.06405 0.19387 33 12 O 1S 0.15053 -0.09595 0.04295 0.16878 0.09096 34 1PX 0.03990 -0.09550 -0.13842 0.10500 -0.18589 35 1PY -0.03469 0.16065 -0.09520 0.25796 0.07319 36 1PZ 0.11686 -0.09741 0.10947 0.11796 0.18289 37 13 O 1S 0.26429 0.09103 -0.11192 -0.05810 0.05796 38 1PX -0.25988 -0.14187 0.07491 0.18963 0.11858 39 1PY -0.22996 -0.07419 0.26639 0.11852 -0.14566 40 1PZ 0.08608 0.01424 -0.07867 -0.04877 0.29239 41 14 O 1S 0.14280 -0.19795 0.06127 -0.07877 -0.00381 42 1PX -0.08759 -0.00216 -0.24530 0.09477 -0.22999 43 1PY 0.13298 -0.24222 0.05293 -0.20695 -0.04304 44 1PZ -0.15099 0.26289 -0.08835 0.15462 0.12298 45 15 C 1S -0.13019 -0.04083 -0.01303 0.02578 0.02209 46 1PX 0.15023 0.07013 0.02086 -0.07463 -0.01505 47 1PY -0.17973 -0.09154 0.17965 0.16967 -0.08762 48 1PZ -0.03663 -0.02832 -0.03955 0.01961 0.24683 49 16 H 1S -0.12172 -0.05735 0.01951 0.06913 0.13126 50 17 H 1S -0.14270 -0.05900 0.07927 0.09257 -0.13264 51 18 H 1S -0.02660 0.00056 -0.10916 -0.04920 0.06919 52 19 C 1S -0.07003 0.05671 0.00712 0.02398 0.00969 53 1PX -0.05258 0.02927 -0.14190 0.09978 -0.15323 54 1PY -0.07385 0.11635 0.01895 0.07844 0.02595 55 1PZ -0.08991 0.18677 -0.06557 0.17920 0.11128 56 20 H 1S -0.04327 0.09000 0.06072 0.02940 0.12491 57 21 H 1S -0.09035 0.11417 -0.09154 0.13806 -0.03283 58 22 H 1S -0.01143 -0.03282 0.03714 -0.05628 -0.06051 16 17 18 19 20 O O O O O Eigenvalues -- -0.62224 -0.61419 -0.60237 -0.58899 -0.55111 1 1 C 1S 0.03463 0.00629 0.09946 0.03375 -0.02195 2 1PX 0.09270 -0.00507 -0.15041 0.14120 -0.24024 3 1PY -0.09988 -0.02773 -0.11007 0.33479 0.20773 4 1PZ -0.01748 -0.03688 -0.08029 0.14134 0.11604 5 2 C 1S -0.03649 -0.01065 -0.10479 0.00861 0.07950 6 1PX -0.05913 0.07453 0.00102 -0.34714 0.18403 7 1PY -0.10611 -0.08724 0.16119 0.04930 0.05815 8 1PZ 0.05116 -0.03321 0.02928 0.04136 0.02757 9 3 C 1S 0.06092 0.05132 0.04654 -0.04242 -0.03438 10 1PX -0.02727 0.16119 0.00037 -0.07660 0.09258 11 1PY -0.04533 -0.03623 0.11669 -0.04454 0.18851 12 1PZ -0.00648 0.05094 -0.06340 0.10463 -0.15972 13 4 C 1S -0.06938 0.00146 -0.10807 -0.00392 0.04017 14 1PX -0.05779 0.06196 0.12203 0.10573 0.25945 15 1PY 0.08465 0.13065 -0.04401 0.08963 -0.19429 16 1PZ -0.03876 -0.05449 -0.09528 0.02590 -0.02264 17 5 H 1S -0.02634 0.06854 -0.10938 -0.21388 0.13035 18 6 H 1S 0.00296 0.03859 0.08847 -0.12984 0.14078 19 7 H 1S -0.05128 -0.09486 -0.11334 -0.07296 -0.01789 20 8 H 1S 0.07637 0.02874 0.15130 -0.24525 -0.16596 21 9 C 1S -0.07347 0.00708 -0.04277 0.04175 0.00692 22 1PX -0.01745 -0.00985 0.08257 0.05413 -0.01781 23 1PY -0.14935 0.14001 -0.14384 -0.00831 -0.01583 24 1PZ -0.02254 0.29783 0.14877 -0.03711 -0.05284 25 10 C 1S 0.09105 0.01989 0.05452 -0.01407 -0.05891 26 1PX -0.03133 0.14526 0.10154 0.11193 0.08633 27 1PY 0.04360 0.05586 -0.12813 0.02265 -0.05558 28 1PZ 0.25010 0.06043 -0.08166 -0.01029 -0.09235 29 11 O 1S 0.23384 -0.16381 0.22077 -0.00299 0.00474 30 1PX -0.09860 0.04588 0.00957 0.06172 0.02560 31 1PY 0.25920 -0.16552 0.29217 -0.01862 0.00457 32 1PZ -0.03404 0.29274 0.12872 -0.04062 -0.08622 33 12 O 1S -0.34560 -0.16184 0.03891 -0.03334 0.09064 34 1PX -0.25561 0.02765 0.13133 0.08977 0.22955 35 1PY -0.08612 -0.00462 -0.12707 0.03927 0.06346 36 1PZ -0.32402 -0.21672 -0.00727 -0.07947 0.11856 37 13 O 1S 0.04063 -0.08656 0.07736 0.03554 0.07343 38 1PX 0.20020 -0.09241 0.33521 0.01405 0.18591 39 1PY -0.07848 0.23362 -0.09276 -0.11460 -0.09697 40 1PZ -0.10161 0.40244 0.16726 -0.07037 0.00776 41 14 O 1S -0.07861 -0.05694 0.08315 -0.04353 -0.07975 42 1PX -0.06083 0.15634 0.07945 0.38324 0.03911 43 1PY 0.34820 0.16828 -0.14648 0.11427 0.19396 44 1PZ 0.18803 0.06023 -0.26457 -0.05082 0.22021 45 15 C 1S 0.04386 -0.04937 0.04749 0.01125 0.01315 46 1PX -0.16723 0.29202 -0.13563 -0.09789 -0.11873 47 1PY 0.06637 0.06851 0.08205 -0.10445 0.00111 48 1PZ 0.01042 0.22814 0.28257 -0.04419 0.18494 49 16 H 1S 0.04349 0.13620 0.21412 -0.05409 0.12086 50 17 H 1S 0.08415 -0.16380 -0.03714 0.00171 -0.05243 51 18 H 1S 0.04942 -0.17030 0.03544 0.10230 0.05714 52 19 C 1S -0.07331 -0.04011 0.03373 -0.01895 -0.01496 53 1PX -0.11656 0.08688 0.09771 0.38956 -0.03548 54 1PY -0.27186 -0.15427 0.17451 -0.12413 -0.27001 55 1PZ -0.01253 -0.02586 -0.17596 -0.12685 0.31421 56 20 H 1S -0.03509 -0.10544 -0.05396 -0.29126 0.06246 57 21 H 1S -0.12605 0.00481 0.01505 0.14274 0.07995 58 22 H 1S -0.12596 -0.05009 0.18457 0.05012 -0.29868 21 22 23 24 25 O O O O O Eigenvalues -- -0.54142 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0.03923 -0.00554 -0.00317 58 22 H 1S -0.03701 -0.10031 -0.09586 0.02206 0.04082 46 47 48 49 50 V V V V V Eigenvalues -- 0.15943 0.17103 0.17523 0.18223 0.18612 1 1 C 1S 0.23944 -0.27213 -0.37813 0.06302 -0.14972 2 1PX 0.22538 -0.17726 -0.06798 -0.15612 0.12957 3 1PY 0.19639 -0.16942 0.15421 -0.36507 0.14472 4 1PZ 0.09376 -0.07454 0.10683 -0.11120 0.02927 5 2 C 1S -0.20438 0.23499 -0.00437 0.10348 -0.30135 6 1PX 0.26117 -0.34358 -0.28904 -0.21334 -0.24747 7 1PY 0.18646 0.04672 -0.05594 0.09728 0.09955 8 1PZ -0.00629 -0.00996 -0.03446 0.02470 0.06338 9 3 C 1S 0.05452 -0.03038 -0.12113 0.17456 0.25000 10 1PX 0.11345 -0.08317 0.04582 0.07183 -0.01615 11 1PY -0.16335 -0.05698 0.24323 0.10497 -0.22597 12 1PZ 0.06516 0.04103 -0.10855 -0.10311 0.12015 13 4 C 1S -0.20346 0.19723 0.11662 -0.20407 -0.21399 14 1PX -0.01560 -0.03346 0.06305 0.22528 0.19350 15 1PY -0.11144 -0.14706 0.18483 0.18454 -0.25182 16 1PZ -0.00511 0.13408 -0.15334 -0.14195 0.00175 17 5 H 1S 0.03954 0.11042 0.19376 0.14171 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1S -0.00200 0.00281 -0.00407 -0.00608 -0.00444 38 1PX -0.04363 0.06261 -0.07246 -0.07990 -0.04752 39 1PY -0.00873 0.04578 -0.04154 -0.03078 -0.01886 40 1PZ -0.06549 -0.03346 0.03174 0.02836 0.01650 41 14 O 1S -0.00094 0.00355 0.00088 -0.00142 0.00509 42 1PX -0.00054 -0.03605 -0.05358 -0.00258 0.04348 43 1PY -0.00391 -0.00401 -0.02975 0.07479 -0.09252 44 1PZ -0.00618 0.03288 0.01677 -0.02985 0.07133 45 15 C 1S 0.00988 0.02931 -0.01881 0.01374 0.01166 46 1PX 0.17990 -0.03326 0.02939 0.00951 0.00378 47 1PY 0.11034 -0.35540 0.35355 0.29587 0.16776 48 1PZ 0.60518 0.12045 -0.08861 -0.03712 -0.01817 49 16 H 1S -0.60492 0.02523 -0.05875 -0.09830 -0.06047 50 17 H 1S 0.40153 0.28074 -0.26447 -0.21638 -0.12331 51 18 H 1S 0.16874 -0.32316 0.31162 0.23147 0.12743 52 19 C 1S -0.00199 0.01587 0.01113 -0.00907 0.00931 53 1PX -0.01242 0.36043 0.42706 0.09480 -0.30224 54 1PY -0.00555 0.00511 -0.01463 -0.02842 0.07084 55 1PZ 0.00683 -0.17257 -0.24882 0.34722 -0.44584 56 20 H 1S -0.01072 0.36910 0.46960 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0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 14 O 1S 1.85041 42 1PX 0.00000 1.79095 43 1PY 0.00000 0.00000 1.26273 44 1PZ 0.00000 0.00000 0.00000 1.53160 45 15 C 1S 0.00000 0.00000 0.00000 0.00000 1.10438 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PX 0.81962 47 1PY 0.00000 1.12121 48 1PZ 0.00000 0.00000 1.13001 49 16 H 1S 0.00000 0.00000 0.00000 0.85370 50 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.84693 51 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 18 H 1S 0.84445 52 19 C 1S 0.00000 1.10636 53 1PX 0.00000 0.00000 1.15797 54 1PY 0.00000 0.00000 0.00000 0.78186 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.13811 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 56 20 H 1S 0.84784 57 21 H 1S 0.00000 0.84357 58 22 H 1S 0.00000 0.00000 0.84211 Gross orbital populations: 1 1 1 C 1S 1.10934 2 1PX 0.95905 3 1PY 1.05480 4 1PZ 0.94727 5 2 C 1S 1.12231 6 1PX 1.07001 7 1PY 1.02304 8 1PZ 1.06821 9 3 C 1S 1.12853 10 1PX 1.03845 11 1PY 1.03905 12 1PZ 1.09963 13 4 C 1S 1.11372 14 1PX 0.99131 15 1PY 0.97888 16 1PZ 0.95966 17 5 H 1S 0.80633 18 6 H 1S 0.78460 19 7 H 1S 0.82756 20 8 H 1S 0.83495 21 9 C 1S 1.08792 22 1PX 0.81355 23 1PY 0.78522 24 1PZ 0.67956 25 10 C 1S 1.08792 26 1PX 0.68256 27 1PY 0.82527 28 1PZ 0.76907 29 11 O 1S 1.85204 30 1PX 1.78740 31 1PY 1.31353 32 1PZ 1.55129 33 12 O 1S 1.85163 34 1PX 1.48830 35 1PY 1.80600 36 1PZ 1.34625 37 13 O 1S 1.85003 38 1PX 1.31033 39 1PY 1.50003 40 1PZ 1.78156 41 14 O 1S 1.85041 42 1PX 1.79095 43 1PY 1.26273 44 1PZ 1.53160 45 15 C 1S 1.10438 46 1PX 0.81962 47 1PY 1.12121 48 1PZ 1.13001 49 16 H 1S 0.85370 50 17 H 1S 0.84693 51 18 H 1S 0.84445 52 19 C 1S 1.10636 53 1PX 1.15797 54 1PY 0.78186 55 1PZ 1.13811 56 20 H 1S 0.84784 57 21 H 1S 0.84357 58 22 H 1S 0.84211 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.070463 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.283583 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.305654 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.043577 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.806331 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.784599 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.827561 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.834948 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.366258 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.364815 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.504257 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.492178 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.441955 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.435699 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.175225 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.853702 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.846935 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844452 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 19 C 4.184294 0.000000 0.000000 0.000000 20 H 0.000000 0.847835 0.000000 0.000000 21 H 0.000000 0.000000 0.843569 0.000000 22 H 0.000000 0.000000 0.000000 0.842111 Mulliken charges: 1 1 C -0.070463 2 C -0.283583 3 C -0.305654 4 C -0.043577 5 H 0.193669 6 H 0.215401 7 H 0.172439 8 H 0.165052 9 C 0.633742 10 C 0.635185 11 O -0.504257 12 O -0.492178 13 O -0.441955 14 O -0.435699 15 C -0.175225 16 H 0.146298 17 H 0.153065 18 H 0.155548 19 C -0.184294 20 H 0.152165 21 H 0.156431 22 H 0.157889 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.094589 2 C -0.089913 3 C -0.090253 4 C 0.128862 9 C 0.633742 10 C 0.635185 11 O -0.504257 12 O -0.492178 13 O -0.441955 14 O -0.435699 15 C 0.279686 19 C 0.282191 APT charges: 1 1 C -0.031968 2 C -0.527376 3 C -0.650536 4 C 0.005257 5 H 0.236898 6 H 0.216744 7 H 0.183604 8 H 0.187920 9 C 1.601696 10 C 1.388399 11 O -0.844003 12 O -0.808020 13 O -0.852911 14 O -0.781772 15 C -0.094815 16 H 0.134992 17 H 0.153625 18 H 0.150214 19 C -0.118936 20 H 0.134881 21 H 0.160601 22 H 0.155508 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.155952 2 C -0.290477 3 C -0.433792 4 C 0.188861 9 C 1.601696 10 C 1.388399 11 O -0.844003 12 O -0.808020 13 O -0.852911 14 O -0.781772 15 C 0.344016 19 C 0.332054 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8204 Y= -2.2845 Z= -1.2685 Tot= 2.7388 N-N= 4.098143155120D+02 E-N=-7.352595491458D+02 KE=-3.929358362901D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.187761 -0.970220 2 O -1.183016 -0.970287 3 O -1.125587 -0.922472 4 O -1.122206 -0.915315 5 O -1.082369 -1.052513 6 O -1.024984 -0.975405 7 O -0.961497 -0.902437 8 O -0.929714 -0.894881 9 O -0.873284 -0.840401 10 O -0.814380 -0.739428 11 O -0.757411 -0.671942 12 O -0.717729 -0.647431 13 O -0.665324 -0.589905 14 O -0.651264 -0.536183 15 O -0.625356 -0.534872 16 O -0.622237 -0.477664 17 O -0.614189 -0.496210 18 O -0.602373 -0.500254 19 O -0.588994 -0.536504 20 O -0.551105 -0.485414 21 O -0.541416 -0.491318 22 O -0.531467 -0.460064 23 O -0.521223 -0.442899 24 O -0.515418 -0.469931 25 O -0.494221 -0.450704 26 O -0.483346 -0.391875 27 O -0.476047 -0.395376 28 O -0.442413 -0.417450 29 O -0.420338 -0.283041 30 O -0.419903 -0.278520 31 O -0.411100 -0.256567 32 O -0.407815 -0.270797 33 O -0.396681 -0.378512 34 V -0.033227 -0.292179 35 V 0.002240 -0.255770 36 V 0.021787 -0.206358 37 V 0.041446 -0.197335 38 V 0.043473 -0.202921 39 V 0.050645 -0.209733 40 V 0.099156 -0.194357 41 V 0.106996 -0.171973 42 V 0.123141 -0.115135 43 V 0.125642 -0.109329 44 V 0.138334 -0.169216 45 V 0.156802 -0.137734 46 V 0.159428 -0.109476 47 V 0.171033 -0.152712 48 V 0.175231 -0.186695 49 V 0.182234 -0.248998 50 V 0.186116 -0.214023 51 V 0.189210 -0.241821 52 V 0.190844 -0.244528 53 V 0.191140 -0.241101 54 V 0.192329 -0.227185 55 V 0.192686 -0.234308 56 V 0.205383 -0.260856 57 V 0.206430 -0.268428 58 V 0.208593 -0.264802 Total kinetic energy from orbitals=-3.929358362901D+01 Exact polarizability: 104.471 -5.583 97.100 7.355 -6.194 50.719 Approx polarizability: 60.862 -1.216 78.326 4.844 -6.717 40.343 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 --- -1.0752 -0.3288 -0.2188 0.1790 0.2939 0.9802 Low frequencies --- 21.3391 32.5013 33.6561 Diagonal vibrational polarizability: 128.4161395 23.6412623 108.6732851 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 -- 21.3390 32.5012 33.6561 Red. masses -- 4.3733 1.3465 3.5245 Frc consts -- 0.0012 0.0008 0.0024 IR Inten -- 1.4807 0.7190 2.6992 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.09 0.00 0.00 -0.02 0.00 0.00 0.05 2 6 0.00 -0.01 0.03 0.00 0.00 0.00 0.01 -0.02 0.02 3 6 0.00 0.00 0.08 0.00 0.00 -0.01 -0.01 -0.01 -0.04 4 6 0.00 0.00 0.09 0.00 -0.01 -0.02 0.01 0.02 0.04 5 1 -0.01 -0.02 0.03 0.01 0.02 0.01 -0.01 -0.05 0.03 6 1 0.00 -0.01 0.07 0.01 0.00 0.00 -0.03 -0.05 -0.10 7 1 0.00 0.01 0.10 -0.01 -0.01 -0.03 0.03 0.06 0.10 8 1 -0.02 -0.03 0.13 0.01 0.00 -0.02 -0.02 0.00 0.07 9 6 0.01 0.01 0.10 0.00 0.00 -0.01 -0.01 0.01 -0.06 10 6 0.02 0.01 -0.03 -0.03 0.01 0.01 0.07 -0.02 0.00 11 8 0.07 0.03 0.31 0.00 0.00 -0.04 -0.01 0.01 -0.11 12 8 0.06 0.05 -0.05 -0.10 0.01 0.04 0.28 -0.03 -0.08 13 8 -0.07 -0.02 -0.18 0.02 0.00 0.02 -0.01 0.03 -0.01 14 8 0.00 -0.02 -0.06 0.04 0.00 -0.02 -0.16 -0.01 0.09 15 6 -0.08 -0.04 -0.21 0.02 -0.01 0.07 0.00 0.03 0.01 16 1 -0.18 -0.39 -0.03 -0.03 -0.51 0.32 -0.05 -0.36 0.20 17 1 0.08 0.26 -0.01 0.21 0.42 0.38 0.16 0.37 0.25 18 1 -0.17 0.01 -0.61 -0.10 0.06 -0.46 -0.11 0.10 -0.41 19 6 0.02 -0.01 -0.12 0.03 0.00 -0.02 -0.16 -0.01 0.10 20 1 0.03 0.02 -0.11 0.00 0.02 -0.09 -0.09 -0.07 0.24 21 1 0.03 0.01 -0.14 -0.01 0.00 0.04 -0.06 0.01 -0.04 22 1 0.00 -0.04 -0.14 0.11 -0.01 -0.02 -0.33 0.02 0.10 4 5 6 A A A Frequencies -- 42.8271 51.9670 100.2809 Red. masses -- 1.3317 2.4434 4.1641 Frc consts -- 0.0014 0.0039 0.0247 IR Inten -- 0.4117 0.1552 0.3060 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.00 0.04 -0.05 -0.02 0.03 -0.04 0.01 2 6 0.01 0.00 0.00 0.02 -0.01 0.00 0.02 0.04 -0.16 3 6 0.01 -0.03 -0.03 0.04 -0.06 -0.04 0.03 -0.07 0.20 4 6 0.02 -0.02 0.00 0.03 -0.06 -0.03 0.03 -0.09 0.14 5 1 0.02 0.01 0.00 0.05 0.02 0.02 0.02 0.11 -0.32 6 1 0.00 -0.05 -0.06 0.03 -0.08 -0.07 0.05 -0.06 0.22 7 1 0.03 0.00 0.03 0.04 -0.04 -0.01 0.06 -0.13 0.12 8 1 0.02 -0.02 0.00 0.07 -0.05 -0.01 0.03 -0.04 0.01 9 6 0.03 -0.01 0.00 0.07 -0.01 0.00 0.02 -0.05 0.09 10 6 -0.01 0.00 0.00 -0.05 0.01 0.00 0.00 0.01 -0.10 11 8 0.06 0.00 0.03 0.14 0.01 0.06 0.03 -0.05 -0.11 12 8 -0.01 0.00 0.00 -0.13 0.04 0.02 -0.06 -0.05 -0.05 13 8 0.01 0.01 -0.01 0.03 0.03 -0.03 -0.02 0.03 0.18 14 8 -0.04 -0.01 0.00 -0.05 -0.01 -0.02 0.05 0.08 -0.05 15 6 0.03 0.04 0.01 0.06 0.09 0.02 -0.09 0.11 -0.19 16 1 0.06 0.07 0.00 0.13 0.12 0.01 -0.32 0.10 -0.17 17 1 0.02 0.02 0.00 0.06 0.08 0.02 0.16 0.14 -0.28 18 1 0.01 0.05 0.06 0.03 0.11 0.08 -0.16 0.15 -0.36 19 6 -0.11 0.00 0.00 -0.17 0.00 0.01 -0.03 0.05 0.10 20 1 -0.37 0.09 -0.48 0.00 -0.19 0.40 -0.06 -0.05 0.09 21 1 -0.43 -0.01 0.45 0.07 0.11 -0.36 -0.06 0.03 0.14 22 1 0.42 -0.05 0.03 -0.67 0.07 -0.01 -0.02 0.15 0.15 7 8 9 A A A Frequencies -- 114.6650 126.2431 160.6421 Red. masses -- 3.9386 2.9183 5.0526 Frc consts -- 0.0305 0.0274 0.0768 IR Inten -- 1.4330 2.4727 1.5102 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.03 -0.03 0.04 0.08 0.10 0.09 -0.11 2 6 0.00 -0.07 0.04 0.02 -0.02 -0.08 0.12 -0.01 0.06 3 6 0.10 0.18 0.12 -0.03 0.02 -0.09 -0.08 0.00 -0.01 4 6 0.00 0.08 -0.07 0.06 0.14 0.21 0.06 0.01 -0.11 5 1 -0.02 -0.12 0.10 -0.02 -0.03 -0.19 0.11 -0.06 0.10 6 1 0.17 0.26 0.28 -0.15 -0.14 -0.36 -0.11 0.10 0.04 7 1 -0.11 0.03 -0.24 0.19 0.32 0.52 0.10 -0.10 -0.16 8 1 -0.07 0.03 -0.04 -0.15 0.04 0.11 0.11 0.13 -0.24 9 6 0.05 0.12 0.07 -0.02 0.03 -0.04 -0.11 -0.07 0.02 10 6 0.01 -0.06 0.01 0.04 -0.03 -0.06 0.16 -0.02 0.07 11 8 -0.07 0.09 -0.03 -0.03 0.03 0.00 -0.10 -0.06 0.03 12 8 -0.03 -0.01 0.01 -0.07 -0.07 0.00 0.08 0.03 0.09 13 8 0.15 0.03 0.10 0.01 0.00 -0.07 -0.17 0.00 0.03 14 8 0.01 -0.11 -0.04 0.14 -0.01 -0.06 0.24 -0.10 -0.04 15 6 0.03 -0.15 -0.10 0.02 -0.07 0.03 -0.12 0.17 0.02 16 1 -0.18 -0.15 -0.09 0.06 -0.07 0.03 -0.06 0.17 0.02 17 1 0.05 -0.19 -0.15 -0.08 -0.09 0.06 -0.02 0.22 0.02 18 1 0.15 -0.23 -0.20 0.06 -0.10 0.08 -0.24 0.25 0.03 19 6 -0.19 -0.08 -0.06 -0.08 -0.02 0.08 -0.14 -0.05 -0.05 20 1 -0.25 -0.19 -0.09 -0.13 -0.21 0.10 -0.24 -0.28 -0.08 21 1 -0.22 0.06 -0.04 -0.10 0.05 0.09 -0.18 0.20 -0.05 22 1 -0.24 -0.08 -0.07 -0.15 0.09 0.13 -0.27 -0.04 -0.06 10 11 12 A A A Frequencies -- 176.8025 219.5952 266.4163 Red. masses -- 2.9027 4.3160 4.3724 Frc consts -- 0.0535 0.1226 0.1828 IR Inten -- 12.0857 8.6615 10.9732 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 0.11 -0.06 -0.06 0.08 0.06 -0.02 0.04 2 6 -0.05 0.00 0.02 -0.08 -0.03 0.14 0.09 -0.10 0.04 3 6 0.06 0.03 0.16 -0.08 -0.06 -0.23 0.08 0.12 -0.01 4 6 -0.09 -0.08 -0.03 -0.10 -0.03 -0.15 0.12 0.12 -0.02 5 1 -0.06 -0.04 0.05 -0.07 -0.14 0.35 0.09 -0.16 0.20 6 1 0.22 0.14 0.44 -0.11 -0.11 -0.31 0.03 0.18 0.01 7 1 -0.27 -0.19 -0.34 -0.14 0.03 -0.12 0.09 0.14 -0.01 8 1 0.01 -0.12 0.24 0.01 -0.14 0.26 -0.02 -0.06 0.15 9 6 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 -0.05 0.01 10 6 0.02 0.02 -0.07 0.00 0.03 -0.06 -0.02 -0.03 -0.09 11 8 -0.01 0.00 -0.05 0.05 0.01 0.08 -0.20 -0.09 0.06 12 8 0.02 0.01 -0.06 0.04 0.10 -0.08 -0.09 0.10 -0.09 13 8 -0.04 -0.01 -0.16 0.06 0.02 0.18 0.01 -0.09 -0.01 14 8 0.12 0.05 -0.07 0.14 0.05 -0.09 -0.13 -0.03 -0.06 15 6 0.04 0.01 0.10 -0.03 -0.05 -0.07 0.08 0.17 -0.04 16 1 0.25 -0.01 0.10 -0.25 -0.03 -0.07 0.17 0.19 -0.05 17 1 -0.09 0.02 0.18 0.07 -0.07 -0.15 0.24 0.23 -0.06 18 1 0.03 0.02 0.22 0.01 -0.08 -0.18 -0.10 0.30 -0.02 19 6 -0.05 0.03 0.09 0.01 0.01 0.15 0.07 -0.10 0.14 20 1 -0.12 -0.13 0.08 -0.05 -0.16 0.16 0.10 -0.05 0.17 21 1 -0.10 0.05 0.16 -0.03 -0.03 0.23 0.06 -0.33 0.19 22 1 -0.06 0.15 0.16 0.02 0.18 0.25 0.19 0.03 0.23 13 14 15 A A A Frequencies -- 294.4300 344.8018 445.6093 Red. masses -- 4.3564 3.8364 3.2628 Frc consts -- 0.2225 0.2687 0.3817 IR Inten -- 15.5144 2.6615 11.8631 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.02 -0.10 0.14 -0.06 0.19 -0.04 -0.04 -0.16 2 6 0.10 -0.06 0.03 0.16 -0.05 -0.01 -0.07 -0.10 0.20 3 6 -0.05 -0.03 0.09 0.00 0.05 -0.06 0.05 0.06 0.06 4 6 0.07 -0.02 0.02 0.10 0.05 -0.13 0.09 0.08 0.03 5 1 0.11 -0.07 0.08 0.17 -0.12 0.18 -0.01 -0.23 0.67 6 1 -0.07 -0.01 0.06 -0.02 0.17 0.05 -0.07 0.06 -0.07 7 1 0.17 -0.08 0.07 -0.02 0.00 -0.27 0.22 0.17 0.26 8 1 0.06 0.08 -0.24 0.14 -0.22 0.60 -0.10 0.03 -0.28 9 6 -0.04 0.06 0.03 -0.05 0.02 -0.02 0.01 -0.05 0.09 10 6 0.01 -0.03 -0.03 0.05 0.00 -0.10 -0.11 0.02 -0.04 11 8 0.14 0.09 -0.09 0.03 0.04 0.01 0.08 -0.04 -0.06 12 8 -0.04 0.20 -0.06 -0.08 -0.20 0.00 0.01 -0.10 -0.06 13 8 -0.10 0.11 -0.03 -0.08 0.07 0.03 -0.05 -0.04 -0.02 14 8 -0.07 -0.07 -0.06 -0.06 0.06 0.02 0.04 0.09 -0.02 15 6 -0.16 -0.13 0.07 -0.13 -0.04 0.04 -0.03 0.00 0.01 16 1 -0.19 -0.17 0.09 -0.18 -0.06 0.05 0.01 0.00 0.01 17 1 -0.36 -0.19 0.12 -0.20 -0.07 0.05 -0.03 0.00 0.02 18 1 0.04 -0.27 0.08 -0.03 -0.12 0.02 -0.05 0.01 0.04 19 6 0.06 -0.14 0.13 0.00 0.08 -0.05 -0.01 0.12 -0.02 20 1 0.08 -0.13 0.16 0.02 0.15 -0.05 -0.02 0.10 -0.03 21 1 0.04 -0.32 0.19 0.02 0.08 -0.09 -0.01 0.16 -0.03 22 1 0.16 0.00 0.22 -0.01 0.01 -0.09 -0.04 0.10 -0.04 16 17 18 A A A Frequencies -- 453.3294 546.7938 570.5160 Red. masses -- 5.4636 4.6758 5.1008 Frc consts -- 0.6615 0.8237 0.9782 IR Inten -- 11.8249 3.5509 12.1289 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.14 0.09 0.00 0.30 0.00 0.09 0.06 0.04 2 6 -0.06 0.07 -0.08 0.12 -0.01 0.12 -0.03 0.26 0.08 3 6 0.10 0.20 -0.05 -0.18 -0.07 0.06 0.01 0.00 0.01 4 6 -0.04 0.21 -0.02 -0.16 -0.04 0.06 0.06 0.00 -0.02 5 1 -0.13 0.06 -0.31 0.00 -0.33 0.43 0.12 0.48 0.13 6 1 0.13 0.41 0.21 -0.06 -0.07 0.17 -0.04 0.00 -0.06 7 1 -0.26 0.22 -0.23 -0.09 -0.26 -0.09 0.08 -0.03 -0.02 8 1 -0.20 0.13 0.12 0.01 0.34 -0.17 0.27 0.03 0.09 9 6 -0.04 -0.19 -0.04 -0.08 0.01 -0.03 0.01 0.01 0.02 10 6 0.02 -0.01 0.02 0.18 0.04 -0.12 -0.24 0.18 0.09 11 8 0.30 -0.13 -0.04 0.08 0.05 -0.01 -0.02 0.00 0.00 12 8 0.00 0.04 0.02 -0.08 -0.12 0.01 0.10 -0.19 0.04 13 8 -0.08 -0.14 0.07 0.06 -0.10 0.01 0.00 0.02 -0.01 14 8 -0.02 -0.05 0.00 -0.09 0.02 -0.07 -0.03 -0.06 -0.23 15 6 -0.07 -0.01 0.02 0.13 0.00 -0.04 -0.01 0.00 0.00 16 1 -0.06 0.02 0.01 0.16 0.04 -0.06 -0.01 -0.01 0.01 17 1 0.02 -0.01 -0.02 0.23 0.03 -0.07 -0.02 0.00 0.01 18 1 -0.16 0.05 0.03 -0.02 0.10 -0.02 0.01 -0.01 0.00 19 6 0.00 -0.07 0.01 0.00 -0.01 0.00 0.00 -0.18 0.01 20 1 0.01 -0.06 0.02 0.03 0.01 0.04 0.02 -0.26 0.10 21 1 0.00 -0.10 0.02 0.01 -0.12 0.01 0.00 -0.40 0.07 22 1 0.02 -0.05 0.03 0.04 0.07 0.05 0.07 0.14 0.20 19 20 21 A A A Frequencies -- 617.9025 666.5338 756.5624 Red. masses -- 4.2959 5.7826 3.9135 Frc consts -- 0.9664 1.5136 1.3198 IR Inten -- 23.7375 31.8421 10.1536 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.04 -0.08 0.12 -0.01 -0.04 -0.18 -0.13 2 6 -0.02 0.04 -0.07 -0.06 0.07 0.05 -0.18 0.13 -0.03 3 6 -0.14 0.03 0.00 0.22 -0.02 -0.11 0.01 0.03 0.09 4 6 -0.01 0.02 -0.14 -0.11 -0.06 0.00 0.08 0.00 -0.03 5 1 -0.02 0.01 -0.04 -0.18 -0.19 0.13 -0.18 -0.11 0.36 6 1 -0.46 -0.03 -0.40 0.17 -0.23 -0.35 -0.02 0.03 0.06 7 1 0.09 0.09 0.06 -0.16 0.09 0.06 0.27 0.15 0.35 8 1 0.07 -0.20 0.43 0.02 0.14 -0.11 0.11 -0.38 0.38 9 6 0.00 0.06 0.41 0.28 -0.06 0.20 -0.08 0.01 -0.14 10 6 0.04 0.01 0.00 0.25 0.05 -0.08 0.27 0.09 -0.05 11 8 0.04 0.05 -0.14 -0.10 -0.17 -0.03 0.02 0.04 0.03 12 8 0.00 0.03 0.02 -0.05 -0.03 0.07 -0.02 0.00 0.12 13 8 -0.01 -0.12 -0.08 -0.04 0.16 -0.06 0.00 -0.03 0.03 14 8 0.01 -0.02 0.03 -0.07 0.00 -0.04 -0.06 -0.01 -0.03 15 6 0.08 -0.01 -0.02 -0.12 0.02 0.04 0.00 -0.01 0.00 16 1 0.18 0.04 -0.05 -0.19 -0.07 0.07 0.03 0.02 -0.01 17 1 0.16 0.03 -0.04 -0.31 -0.04 0.09 0.05 0.01 -0.01 18 1 -0.10 0.12 0.04 0.17 -0.19 -0.01 -0.06 0.05 0.01 19 6 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 -0.05 -0.01 20 1 0.00 -0.02 -0.01 0.02 -0.02 0.03 0.01 -0.07 0.04 21 1 0.00 0.00 0.00 0.00 -0.11 0.02 -0.01 -0.13 0.02 22 1 0.00 -0.04 -0.01 0.03 0.07 0.05 0.03 0.08 0.07 22 23 24 A A A Frequencies -- 811.9052 903.9923 920.9891 Red. masses -- 1.8194 2.7984 2.9464 Frc consts -- 0.7066 1.3474 1.4725 IR Inten -- 26.8029 37.6920 40.3376 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.12 0.06 0.03 0.02 0.02 -0.03 0.04 -0.07 2 6 -0.02 -0.06 0.12 0.04 0.02 -0.01 0.10 -0.16 -0.10 3 6 0.00 0.01 -0.04 0.18 0.04 0.01 0.02 0.02 0.04 4 6 0.03 0.01 -0.01 -0.09 -0.08 -0.01 -0.09 -0.02 -0.02 5 1 -0.04 0.24 -0.63 0.06 0.01 0.11 0.05 -0.22 -0.07 6 1 -0.02 0.07 0.01 0.15 -0.39 -0.42 0.01 -0.14 -0.15 7 1 -0.09 0.04 -0.10 -0.06 0.09 0.15 0.01 0.06 0.16 8 1 -0.05 0.16 -0.59 0.15 0.06 -0.12 -0.20 -0.18 0.49 9 6 -0.02 0.03 0.03 0.05 0.11 -0.05 0.02 0.00 -0.02 10 6 0.09 0.01 0.00 -0.02 0.00 -0.02 -0.05 -0.02 0.15 11 8 0.00 0.04 -0.01 -0.01 0.13 0.00 0.00 -0.01 0.00 12 8 0.00 -0.02 0.05 -0.01 0.00 -0.03 0.07 0.02 0.13 13 8 -0.01 -0.04 0.00 -0.03 -0.17 0.03 0.00 -0.01 0.00 14 8 -0.05 0.03 -0.09 0.01 0.00 0.03 -0.04 0.01 -0.15 15 6 0.00 -0.01 0.00 -0.15 -0.02 0.05 -0.01 0.00 0.00 16 1 0.02 0.02 -0.01 0.02 0.08 -0.02 -0.01 0.00 0.00 17 1 0.05 0.01 -0.01 0.16 0.04 -0.04 -0.01 0.00 0.00 18 1 -0.08 0.05 0.02 -0.52 0.27 0.14 -0.02 0.01 0.01 19 6 0.00 0.05 -0.01 0.00 -0.02 0.01 -0.01 0.14 -0.03 20 1 0.02 0.02 0.04 -0.01 -0.01 -0.02 0.05 0.06 0.10 21 1 0.00 -0.08 0.02 0.00 0.04 -0.01 0.01 -0.25 0.02 22 1 0.04 0.20 0.09 -0.02 -0.09 -0.04 0.10 0.51 0.22 25 26 27 A A A Frequencies -- 932.0114 970.0281 978.0648 Red. masses -- 1.9892 1.3979 1.4470 Frc consts -- 1.0181 0.7750 0.8156 IR Inten -- 33.6711 77.2541 39.4486 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.01 0.00 0.05 -0.07 0.02 -0.05 0.10 2 6 0.02 -0.01 0.11 0.00 -0.01 0.08 0.03 0.01 -0.10 3 6 0.01 0.07 0.14 -0.01 -0.05 -0.10 -0.01 0.01 -0.02 4 6 -0.07 -0.04 -0.14 -0.01 -0.02 0.00 -0.08 -0.03 -0.08 5 1 -0.02 0.21 -0.49 -0.02 0.14 -0.30 0.07 -0.13 0.34 6 1 -0.24 -0.11 -0.32 0.37 0.22 0.57 0.13 0.20 0.33 7 1 0.28 0.20 0.49 0.20 0.10 0.33 0.18 0.31 0.54 8 1 0.16 -0.02 0.14 0.08 -0.14 0.37 0.00 0.17 -0.45 9 6 -0.03 -0.05 -0.07 0.04 0.03 0.04 -0.01 -0.01 0.02 10 6 0.00 -0.02 -0.03 0.00 -0.02 -0.01 -0.01 0.01 0.02 11 8 0.01 -0.05 0.02 -0.01 0.03 -0.01 0.00 -0.01 0.00 12 8 -0.02 -0.01 -0.04 -0.01 -0.01 -0.02 0.01 0.01 0.02 13 8 0.01 0.05 0.00 0.00 -0.03 -0.01 0.00 0.01 0.00 14 8 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 15 6 0.03 0.01 -0.01 -0.03 -0.01 0.01 0.02 0.00 0.00 16 1 0.00 -0.03 0.01 -0.01 0.02 -0.01 -0.01 -0.01 0.00 17 1 -0.08 0.00 0.03 0.05 0.00 -0.02 -0.01 -0.01 0.00 18 1 0.16 -0.09 -0.04 -0.12 0.06 0.03 0.05 -0.02 -0.02 19 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 20 1 -0.01 0.00 -0.02 0.00 0.03 0.00 0.01 0.01 0.01 21 1 0.00 0.07 0.00 0.00 0.01 -0.01 0.00 -0.04 0.00 22 1 -0.02 -0.10 -0.05 0.00 -0.03 -0.02 0.01 0.03 0.02 28 29 30 A A A Frequencies -- 1063.6036 1068.1826 1079.8785 Red. masses -- 1.3095 1.2886 2.8246 Frc consts -- 0.8728 0.8663 1.9407 IR Inten -- 5.7135 7.6802 1.9159 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 -0.01 0.01 0.02 0.04 -0.10 -0.11 2 6 -0.01 0.01 0.00 -0.01 0.01 0.00 0.11 -0.09 0.01 3 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.05 -0.04 4 6 0.01 0.00 0.00 0.02 0.00 -0.01 -0.16 0.01 0.09 5 1 0.00 0.02 0.02 -0.05 -0.05 -0.01 0.37 0.37 0.04 6 1 0.01 0.01 0.02 -0.02 0.02 0.02 0.05 0.01 -0.01 7 1 0.03 -0.01 0.01 0.05 -0.03 0.00 -0.39 0.24 0.02 8 1 0.03 0.01 -0.01 -0.01 0.02 -0.01 -0.10 -0.15 0.10 9 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 -0.01 0.02 10 6 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.13 -0.02 11 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 12 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.03 13 8 0.01 0.00 0.00 0.04 0.01 0.04 -0.05 0.00 0.03 14 8 -0.05 -0.04 0.03 0.00 -0.01 0.00 -0.01 0.12 0.02 15 6 -0.01 0.00 0.00 -0.07 -0.02 -0.12 0.06 0.01 -0.06 16 1 0.01 0.00 0.00 0.72 -0.19 -0.02 0.17 -0.11 0.01 17 1 0.00 0.01 0.00 -0.39 0.22 0.32 -0.22 0.04 0.12 18 1 -0.01 0.01 0.01 -0.14 0.07 0.30 0.16 -0.08 0.04 19 6 0.12 0.04 -0.05 -0.01 0.01 0.00 0.03 -0.17 -0.01 20 1 -0.23 -0.72 -0.08 0.01 0.03 0.01 -0.08 -0.22 -0.10 21 1 -0.15 0.36 0.22 0.01 -0.03 -0.01 -0.05 0.23 0.02 22 1 -0.19 0.38 0.14 0.01 0.01 0.01 -0.10 -0.19 -0.07 31 32 33 A A A Frequencies -- 1101.3852 1114.5689 1117.4101 Red. masses -- 3.5412 2.5302 2.2241 Frc consts -- 2.5309 1.8519 1.6362 IR Inten -- 18.5500 57.0756 112.1535 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 0.05 0.00 0.03 0.01 -0.01 0.01 0.01 2 6 0.00 -0.08 -0.02 -0.02 0.02 0.02 0.00 -0.02 -0.01 3 6 -0.06 -0.04 0.05 0.05 -0.01 -0.01 0.01 -0.01 0.01 4 6 0.08 0.00 -0.08 0.03 -0.01 -0.01 0.02 0.00 -0.02 5 1 -0.20 -0.31 -0.19 -0.10 -0.10 -0.04 -0.06 -0.09 -0.04 6 1 -0.12 0.03 0.03 0.08 -0.06 -0.04 0.01 0.00 0.00 7 1 0.29 -0.18 0.01 0.05 -0.03 0.00 0.03 0.01 0.01 8 1 -0.49 0.09 -0.01 0.14 0.02 0.00 -0.14 0.02 0.01 9 6 0.05 -0.01 -0.03 -0.01 0.02 0.00 0.04 0.01 -0.01 10 6 -0.02 0.07 0.02 -0.01 -0.08 0.01 -0.01 0.04 0.01 11 8 0.00 -0.03 0.01 0.00 0.02 0.00 -0.01 -0.03 0.01 12 8 0.02 0.01 0.04 -0.02 0.01 -0.04 0.01 0.00 0.02 13 8 0.15 0.02 -0.05 -0.13 0.02 0.04 -0.14 0.12 0.03 14 8 0.00 0.21 0.02 0.04 0.12 0.10 -0.02 -0.01 -0.05 15 6 -0.16 0.00 0.07 0.13 -0.05 -0.04 0.13 -0.18 -0.02 16 1 -0.05 0.13 -0.02 0.06 -0.03 -0.03 0.23 0.13 -0.14 17 1 0.24 0.02 -0.10 0.01 -0.02 0.02 0.47 0.02 -0.08 18 1 -0.28 0.13 0.02 0.00 0.02 0.01 -0.53 0.30 0.11 19 6 0.00 -0.23 -0.06 -0.07 -0.10 -0.16 0.03 0.01 0.06 20 1 -0.04 -0.20 -0.07 0.10 -0.13 0.19 -0.05 0.02 -0.09 21 1 -0.06 0.09 0.00 -0.06 -0.56 0.01 0.01 0.28 -0.01 22 1 -0.06 -0.03 0.01 0.17 0.57 0.27 -0.08 -0.25 -0.12 34 35 36 A A A Frequencies -- 1127.9337 1174.4898 1220.8380 Red. masses -- 1.8698 1.5184 2.1032 Frc consts -- 1.4016 1.2341 1.8469 IR Inten -- 7.3159 157.3168 134.8428 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 -0.04 0.01 0.00 -0.02 -0.01 0.02 -0.02 2 6 0.02 0.01 0.01 0.00 0.03 0.00 0.03 -0.04 0.00 3 6 -0.05 0.03 0.01 0.04 0.00 -0.02 0.11 -0.05 -0.03 4 6 -0.08 0.02 0.04 -0.01 -0.02 0.05 0.03 -0.08 0.02 5 1 0.26 0.35 0.13 -0.22 -0.35 -0.07 -0.30 -0.45 -0.24 6 1 -0.20 0.16 -0.01 -0.18 0.21 -0.03 -0.32 0.38 0.00 7 1 -0.23 0.16 0.00 -0.22 0.17 0.00 -0.21 0.21 0.04 8 1 0.15 -0.06 -0.01 0.73 -0.07 -0.02 -0.09 0.00 0.03 9 6 0.00 -0.03 0.00 -0.07 -0.02 0.02 -0.09 -0.02 0.02 10 6 0.02 -0.01 -0.03 -0.01 -0.11 0.05 -0.05 0.20 -0.05 11 8 0.01 -0.06 0.00 0.00 0.00 0.00 -0.01 0.04 0.00 12 8 -0.01 0.00 -0.03 0.01 0.00 0.01 0.01 -0.01 0.01 13 8 0.10 0.08 -0.04 0.03 0.03 -0.01 0.01 0.01 0.00 14 8 0.02 -0.04 0.06 -0.02 0.08 -0.06 0.02 -0.07 0.06 15 6 -0.09 -0.06 0.04 -0.02 -0.01 0.01 0.00 0.00 0.00 16 1 0.12 0.15 -0.08 0.04 0.05 -0.02 0.04 0.06 -0.03 17 1 0.36 0.05 -0.10 0.07 0.02 -0.02 0.03 0.03 0.01 18 1 -0.37 0.19 0.05 -0.01 0.00 -0.02 0.05 -0.03 -0.05 19 6 -0.03 0.04 -0.05 0.02 -0.04 0.02 -0.02 0.04 -0.03 20 1 0.07 0.00 0.13 -0.04 0.06 -0.12 0.08 -0.20 0.27 21 1 0.00 -0.32 0.01 0.00 0.21 -0.03 -0.06 -0.15 0.10 22 1 0.11 0.24 0.11 -0.09 -0.04 -0.02 0.18 -0.11 -0.06 37 38 39 A A A Frequencies -- 1237.0267 1238.3755 1239.1301 Red. masses -- 1.3960 1.0582 1.2344 Frc consts -- 1.2586 0.9561 1.1167 IR Inten -- 165.0351 25.7801 21.9791 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 0.00 0.00 0.00 -0.01 0.01 0.01 2 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 3 6 0.10 -0.01 -0.03 0.00 0.00 0.00 0.07 -0.01 -0.02 4 6 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 5 1 0.12 0.19 0.09 -0.02 -0.03 -0.01 0.10 0.15 0.08 6 1 -0.05 0.10 -0.04 -0.02 0.02 0.00 -0.05 0.08 -0.04 7 1 0.15 -0.16 0.03 -0.02 0.02 0.00 0.12 -0.13 0.02 8 1 -0.27 0.03 0.04 0.00 0.00 0.00 -0.18 0.02 0.03 9 6 -0.11 -0.03 0.04 0.00 0.00 0.00 -0.08 -0.02 0.02 10 6 0.02 -0.04 0.00 0.00 0.01 0.00 0.01 -0.03 0.01 11 8 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.02 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.02 0.02 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 14 8 0.00 0.01 -0.01 0.01 0.00 0.00 -0.01 0.01 -0.01 15 6 0.00 -0.03 0.04 -0.01 0.00 -0.04 -0.02 -0.03 -0.04 16 1 0.23 0.35 -0.17 -0.24 -0.17 0.08 -0.18 0.09 -0.05 17 1 -0.10 0.01 0.08 0.28 0.22 0.05 0.33 0.37 0.18 18 1 0.02 -0.03 -0.43 0.13 -0.08 0.49 0.22 -0.15 0.36 19 6 0.04 -0.01 0.00 0.04 0.00 -0.02 -0.03 0.00 0.03 20 1 -0.02 0.24 -0.20 0.08 0.23 -0.05 -0.12 -0.13 -0.10 21 1 -0.08 -0.16 0.17 -0.21 -0.22 0.35 0.22 0.15 -0.35 22 1 -0.43 0.07 -0.01 -0.49 0.00 -0.07 0.32 0.07 0.09 40 41 42 A A A Frequencies -- 1245.6658 1248.4874 1259.8911 Red. masses -- 1.0894 1.2456 1.4692 Frc consts -- 0.9959 1.1439 1.3741 IR Inten -- 29.0837 96.1586 22.1051 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.01 -0.02 -0.01 -0.01 0.04 0.00 2 6 0.00 0.00 0.00 0.02 -0.01 0.00 -0.01 0.03 0.01 3 6 0.02 -0.02 0.00 -0.07 0.02 0.02 -0.02 -0.08 0.05 4 6 0.02 -0.02 0.00 0.00 0.03 0.00 0.08 -0.04 -0.04 5 1 -0.01 -0.01 -0.01 -0.15 -0.22 -0.12 0.10 0.16 0.09 6 1 -0.14 0.13 0.01 0.19 -0.21 0.04 -0.28 0.20 0.04 7 1 -0.11 0.13 0.01 -0.08 0.10 -0.02 -0.47 0.57 0.01 8 1 -0.11 0.01 0.02 0.18 -0.02 -0.04 -0.30 0.04 0.06 9 6 0.00 0.00 -0.01 0.05 0.01 -0.01 0.08 0.03 -0.04 10 6 0.00 0.02 -0.01 -0.02 0.07 -0.02 0.02 -0.07 0.02 11 8 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 12 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 13 8 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.02 -0.04 0.01 14 8 0.01 -0.01 0.02 0.01 -0.02 0.03 -0.01 0.02 -0.02 15 6 0.01 0.04 0.00 -0.02 -0.04 0.00 0.00 -0.01 0.00 16 1 0.01 -0.33 0.16 -0.03 0.44 -0.22 -0.10 0.19 -0.09 17 1 -0.04 -0.24 -0.22 -0.01 0.31 0.31 -0.11 0.13 0.18 18 1 -0.12 0.10 0.09 0.14 -0.13 -0.14 0.05 -0.04 -0.05 19 6 0.01 -0.01 0.05 0.01 0.00 0.03 0.00 -0.01 -0.01 20 1 -0.27 0.08 -0.50 -0.18 0.02 -0.31 0.05 0.05 0.06 21 1 0.26 -0.19 -0.31 0.17 -0.21 -0.17 -0.05 0.12 0.04 22 1 -0.18 0.23 0.13 -0.14 0.13 0.07 0.02 0.01 0.01 43 44 45 A A A Frequencies -- 1280.2419 1333.0899 1335.6821 Red. masses -- 1.3374 1.2867 1.2623 Frc consts -- 1.2915 1.3472 1.3268 IR Inten -- 113.1741 11.9654 94.1599 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.01 -0.07 0.04 0.02 0.04 -0.02 -0.01 2 6 -0.01 -0.03 -0.01 -0.02 -0.06 -0.03 0.01 0.04 0.02 3 6 0.00 0.02 -0.01 0.01 -0.02 0.01 0.01 0.01 -0.01 4 6 -0.05 0.00 0.04 0.05 0.00 -0.02 -0.02 0.00 0.01 5 1 0.06 0.07 0.02 0.16 0.22 0.09 -0.08 -0.10 -0.03 6 1 -0.50 0.55 -0.02 0.01 -0.02 0.01 0.07 -0.07 -0.01 7 1 0.30 -0.40 0.02 -0.01 0.05 -0.01 -0.01 0.00 0.00 8 1 0.20 -0.02 -0.02 0.25 0.01 -0.02 -0.17 0.00 0.02 9 6 0.12 0.04 -0.05 0.00 0.00 0.00 -0.06 -0.02 0.02 10 6 0.00 0.02 -0.01 0.01 -0.02 0.00 0.00 -0.03 0.01 11 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 12 8 0.00 0.00 0.01 0.01 0.01 0.03 0.00 0.00 0.00 13 8 -0.03 -0.04 0.01 0.00 0.00 0.00 0.06 0.02 -0.02 14 8 0.00 0.00 0.00 0.00 0.06 -0.01 0.00 0.02 -0.01 15 6 0.02 -0.01 -0.01 0.00 0.00 0.00 0.07 -0.02 -0.02 16 1 -0.17 0.10 -0.05 0.03 0.00 0.00 -0.53 0.07 -0.02 17 1 -0.19 0.06 0.16 0.03 0.00 -0.02 -0.46 0.03 0.27 18 1 -0.06 0.04 0.00 0.03 -0.02 -0.01 -0.41 0.32 0.15 19 6 0.00 0.00 0.00 0.01 0.07 0.01 0.00 0.02 0.00 20 1 -0.01 0.02 -0.04 -0.21 -0.47 -0.03 -0.05 -0.12 0.00 21 1 0.01 -0.01 -0.01 0.09 -0.53 -0.01 0.02 -0.13 0.00 22 1 -0.03 0.02 0.01 -0.04 -0.43 -0.28 -0.01 -0.11 -0.07 46 47 48 A A A Frequencies -- 1340.4256 1780.2862 1799.3223 Red. masses -- 1.8582 10.0271 10.8169 Frc consts -- 1.9671 18.7243 20.6334 IR Inten -- 52.5107 28.0791 96.4793 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.07 -0.04 0.28 0.15 0.03 0.49 0.11 0.03 2 6 0.04 0.14 0.05 -0.28 -0.16 -0.05 -0.38 -0.19 -0.06 3 6 -0.02 0.04 -0.01 -0.17 0.47 -0.14 0.10 -0.26 0.09 4 6 -0.09 0.01 0.03 0.16 -0.48 0.14 -0.19 0.30 -0.06 5 1 -0.23 -0.32 -0.10 -0.09 0.10 0.06 -0.14 0.10 0.01 6 1 -0.13 0.14 -0.03 0.19 0.08 -0.12 -0.11 -0.07 0.08 7 1 0.03 -0.10 0.02 -0.22 0.00 0.14 0.02 0.16 -0.09 8 1 -0.51 -0.01 0.05 -0.16 0.10 0.08 0.07 0.18 0.06 9 6 0.05 0.02 -0.02 -0.03 0.15 0.00 0.02 -0.10 0.00 10 6 0.00 -0.09 0.03 -0.03 -0.02 -0.11 -0.12 -0.08 -0.32 11 8 0.00 -0.01 0.00 0.04 -0.13 0.00 -0.02 0.09 0.00 12 8 -0.01 0.00 -0.02 0.03 0.02 0.09 0.09 0.06 0.23 13 8 -0.03 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.04 -0.01 0.00 0.01 0.00 0.00 0.01 0.01 15 6 -0.04 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 16 1 0.24 -0.03 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 17 1 0.20 -0.01 -0.12 0.01 0.01 0.00 -0.01 0.00 0.00 18 1 0.19 -0.15 -0.07 0.01 -0.01 0.00 -0.01 0.01 0.00 19 6 0.01 0.05 0.01 0.00 -0.01 0.00 -0.01 -0.01 -0.01 20 1 -0.12 -0.28 -0.01 0.00 0.01 0.00 0.00 0.03 -0.01 21 1 0.05 -0.30 0.01 0.00 0.00 -0.01 0.01 0.02 -0.02 22 1 -0.02 -0.25 -0.17 0.00 0.02 0.01 0.01 0.04 0.02 49 50 51 A A A Frequencies -- 1815.8146 1831.7206 2670.0564 Red. masses -- 12.3514 11.8449 1.0914 Frc consts -- 23.9944 23.4153 4.5842 IR Inten -- 546.0996 379.3080 63.4655 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.00 0.31 0.08 0.02 0.00 0.00 0.00 2 6 0.05 0.04 0.02 -0.28 -0.23 -0.10 0.00 0.00 0.00 3 6 0.14 -0.19 0.02 0.06 -0.10 0.02 0.00 0.00 0.00 4 6 -0.03 0.12 -0.04 -0.08 0.10 -0.02 0.00 0.00 0.00 5 1 0.02 -0.01 -0.03 -0.15 0.04 0.09 0.01 0.00 0.00 6 1 -0.11 0.02 0.10 -0.07 0.00 0.02 0.00 0.00 0.00 7 1 0.09 0.00 -0.05 0.00 0.09 -0.04 0.00 0.00 0.00 8 1 0.03 0.00 -0.02 0.06 0.08 0.08 0.00 0.00 0.00 9 6 -0.24 0.73 0.00 -0.05 0.13 0.00 0.00 0.00 0.00 10 6 -0.06 -0.04 -0.14 0.25 0.23 0.58 0.00 0.00 0.00 11 8 0.10 -0.47 0.01 0.02 -0.08 0.00 0.00 0.00 0.00 12 8 0.04 0.02 0.09 -0.15 -0.09 -0.37 0.00 0.00 0.00 13 8 0.00 -0.04 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 8 0.00 -0.01 0.01 -0.01 0.01 -0.03 0.00 0.00 0.00 15 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.04 0.03 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 17 1 0.06 0.03 0.01 0.01 0.01 0.00 0.00 0.01 -0.01 18 1 0.10 -0.05 -0.03 0.02 -0.01 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.01 0.01 0.02 0.09 -0.01 0.01 20 1 0.00 0.01 -0.02 0.00 -0.04 0.02 -0.50 0.20 0.33 21 1 0.01 0.01 -0.01 -0.02 -0.05 0.03 -0.61 -0.10 -0.45 22 1 -0.01 0.02 0.01 -0.01 -0.09 -0.04 0.05 0.02 -0.04 52 53 54 A A A Frequencies -- 2672.6854 2685.9609 2689.8810 Red. masses -- 1.0907 1.0915 1.0918 Frc consts -- 4.5904 4.6395 4.6544 IR Inten -- 61.2519 64.5255 64.1276 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 -0.04 -0.04 0.04 0.02 0.02 -0.02 7 1 0.00 0.00 0.00 0.01 0.01 -0.01 -0.02 -0.02 0.02 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.02 -0.02 0.08 0.00 0.00 0.00 -0.03 -0.08 -0.01 16 1 -0.02 -0.30 -0.56 0.00 0.00 0.00 0.01 0.20 0.49 17 1 -0.27 0.51 -0.50 0.00 0.01 -0.01 -0.15 0.21 -0.27 18 1 0.05 0.04 0.04 0.01 0.01 0.00 0.45 0.61 -0.03 19 6 0.00 0.00 0.00 -0.01 -0.01 0.08 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.44 -0.18 -0.23 -0.01 0.00 0.00 21 1 0.01 0.00 0.01 -0.33 -0.05 -0.19 0.00 0.00 0.00 22 1 0.00 0.00 0.01 0.08 0.39 -0.64 0.00 0.00 0.01 55 56 57 A A A Frequencies -- 2696.0938 2718.6363 2722.8658 Red. masses -- 1.0696 1.0701 1.0732 Frc consts -- 4.5809 4.6600 4.6882 IR Inten -- 49.9230 42.7103 243.8699 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.05 -0.02 -0.01 -0.02 -0.01 2 6 0.00 0.00 0.00 -0.03 0.01 0.00 -0.02 0.01 0.01 3 6 -0.04 -0.04 0.04 0.01 0.01 -0.01 -0.02 -0.01 0.01 4 6 0.01 0.02 -0.01 0.02 0.02 -0.02 -0.03 -0.04 0.03 5 1 -0.04 0.02 0.01 0.32 -0.19 -0.09 0.33 -0.19 -0.09 6 1 0.55 0.52 -0.52 -0.12 -0.12 0.12 0.18 0.18 -0.18 7 1 -0.23 -0.20 0.21 -0.28 -0.26 0.26 0.48 0.44 -0.44 8 1 0.01 0.05 0.02 0.08 0.71 0.28 0.04 0.34 0.13 9 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.01 -0.01 18 1 -0.01 -0.02 0.00 0.00 0.00 0.00 0.01 0.01 0.00 19 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.03 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.01 0.03 -0.05 0.00 0.00 0.00 0.00 0.01 -0.01 58 59 60 A A A Frequencies -- 2736.8435 2754.4854 2756.8302 Red. masses -- 1.0755 1.0226 1.0223 Frc consts -- 4.7463 4.5713 4.5776 IR Inten -- 238.0547 20.1001 24.5297 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.06 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.70 -0.41 -0.19 0.03 -0.02 -0.01 0.02 -0.01 -0.01 6 1 0.00 0.00 0.00 -0.01 -0.01 0.01 0.01 0.01 -0.01 7 1 -0.10 -0.10 0.10 -0.01 -0.01 0.01 -0.01 -0.01 0.01 8 1 -0.05 -0.48 -0.19 0.00 -0.03 -0.01 0.00 -0.01 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 14 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 -0.01 16 1 0.00 -0.01 -0.02 0.00 -0.01 -0.03 0.03 0.25 0.51 17 1 0.01 -0.01 0.01 0.01 -0.02 0.02 -0.17 0.34 -0.36 18 1 0.01 0.01 0.00 0.02 0.03 0.00 -0.36 -0.52 0.01 19 6 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 20 1 0.03 -0.01 -0.02 -0.46 0.16 0.28 -0.02 0.01 0.01 21 1 -0.02 0.00 -0.02 0.42 0.05 0.30 0.02 0.00 0.02 22 1 0.00 -0.02 0.03 0.07 0.32 -0.56 0.00 0.02 -0.03 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 170.05791 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1125.768583691.714824403.14154 X 0.99984 0.01286 -0.01228 Y -0.01281 0.99991 0.00395 Z 0.01233 -0.00379 0.99992 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07694 0.02346 0.01967 Rotational constants (GHZ): 1.60312 0.48886 0.40988 Zero-point vibrational energy 411026.1 (Joules/Mol) 98.23759 (Kcal/Mol) Warning -- explicit consideration of 19 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 30.70 46.76 48.42 61.62 74.77 (Kelvin) 144.28 164.98 181.64 231.13 254.38 315.95 383.31 423.62 496.09 641.13 652.24 786.71 820.84 889.02 958.99 1088.52 1168.15 1300.64 1325.10 1340.95 1395.65 1407.22 1530.29 1536.87 1553.70 1584.65 1603.61 1607.70 1622.84 1689.83 1756.51 1779.80 1781.74 1782.83 1792.23 1796.29 1812.70 1841.98 1918.02 1921.75 1928.57 2561.43 2588.82 2612.55 2635.43 3841.61 3845.39 3864.49 3870.13 3879.07 3911.51 3917.59 3937.70 3963.09 3966.46 Zero-point correction= 0.156552 (Hartree/Particle) Thermal correction to Energy= 0.170758 Thermal correction to Enthalpy= 0.171702 Thermal correction to Gibbs Free Energy= 0.111695 Sum of electronic and zero-point Energies= -0.067866 Sum of electronic and thermal Energies= -0.053660 Sum of electronic and thermal Enthalpies= -0.052716 Sum of electronic and thermal Free Energies= -0.112723 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.152 46.832 126.295 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.301 Rotational 0.889 2.981 31.282 Vibrational 105.375 40.871 53.712 Vibration 1 0.593 1.985 6.506 Vibration 2 0.594 1.983 5.671 Vibration 3 0.594 1.983 5.601 Vibration 4 0.595 1.980 5.124 Vibration 5 0.596 1.977 4.741 Vibration 6 0.604 1.949 3.449 Vibration 7 0.608 1.937 3.188 Vibration 8 0.611 1.927 3.003 Vibration 9 0.622 1.891 2.542 Vibration 10 0.628 1.871 2.362 Vibration 11 0.647 1.811 1.962 Vibration 12 0.672 1.735 1.619 Vibration 13 0.689 1.684 1.448 Vibration 14 0.723 1.586 1.190 Vibration 15 0.805 1.371 0.809 Vibration 16 0.812 1.354 0.786 Vibration 17 0.902 1.147 0.551 Vibration 18 0.927 1.095 0.503 Vibration 19 0.978 0.994 0.420 Q Log10(Q) Ln(Q) Total Bot 0.420673D-51 -51.376055 -118.297739 Total V=0 0.429054D+21 20.632512 47.508115 Vib (Bot) 0.315158D-65 -65.501472 -150.822714 Vib (Bot) 1 0.970678D+01 0.987075 2.272824 Vib (Bot) 2 0.636937D+01 0.804097 1.851501 Vib (Bot) 3 0.615036D+01 0.788900 1.816510 Vib (Bot) 4 0.483004D+01 0.683951 1.574855 Vib (Bot) 5 0.397719D+01 0.599577 1.380577 Vib (Bot) 6 0.204642D+01 0.310994 0.716091 Vib (Bot) 7 0.178437D+01 0.251485 0.579065 Vib (Bot) 8 0.161636D+01 0.208539 0.480179 Vib (Bot) 9 0.125824D+01 0.099762 0.229710 Vib (Bot) 10 0.113726D+01 0.055860 0.128623 Vib (Bot) 11 0.900918D+00 -0.045315 -0.104341 Vib (Bot) 12 0.726730D+00 -0.138627 -0.319201 Vib (Bot) 13 0.647925D+00 -0.188475 -0.433980 Vib (Bot) 14 0.536885D+00 -0.270119 -0.621972 Vib (Bot) 15 0.386206D+00 -0.413181 -0.951385 Vib (Bot) 16 0.377260D+00 -0.423359 -0.974820 Vib (Bot) 17 0.287888D+00 -0.540777 -1.245185 Vib (Bot) 18 0.269628D+00 -0.569235 -1.310713 Vib (Bot) 19 0.237197D+00 -0.624892 -1.438866 Vib (V=0) 0.321437D+07 6.507095 14.983140 Vib (V=0) 1 0.102196D+02 1.009436 2.324312 Vib (V=0) 2 0.688897D+01 0.838154 1.929922 Vib (V=0) 3 0.667065D+01 0.824168 1.897717 Vib (V=0) 4 0.535585D+01 0.728829 1.678190 Vib (V=0) 5 0.450850D+01 0.654032 1.505965 Vib (V=0) 6 0.260662D+01 0.416077 0.958053 Vib (V=0) 7 0.235310D+01 0.371640 0.855733 Vib (V=0) 8 0.219193D+01 0.340827 0.784783 Vib (V=0) 9 0.185394D+01 0.268096 0.617314 Vib (V=0) 10 0.174232D+01 0.241128 0.555218 Vib (V=0) 11 0.153037D+01 0.184795 0.425507 Vib (V=0) 12 0.138212D+01 0.140546 0.323619 Vib (V=0) 13 0.131842D+01 0.120053 0.276432 Vib (V=0) 14 0.123365D+01 0.091193 0.209979 Vib (V=0) 15 0.113179D+01 0.053765 0.123798 Vib (V=0) 16 0.112636D+01 0.051677 0.118990 Vib (V=0) 17 0.107696D+01 0.032198 0.074139 Vib (V=0) 18 0.106807D+01 0.028598 0.065850 Vib (V=0) 19 0.105341D+01 0.022597 0.052032 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.871667D+08 7.940350 18.283333 Rotational 0.153132D+07 6.185066 14.241642 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004953 0.000001030 -0.000001023 2 6 -0.000003728 -0.000003360 -0.000001150 3 6 0.000004862 0.000000441 0.000001141 4 6 -0.000002191 -0.000000076 0.000000109 5 1 -0.000000160 0.000000649 0.000000294 6 1 -0.000001235 0.000000597 -0.000000651 7 1 0.000000859 0.000000404 0.000000525 8 1 -0.000000344 0.000000761 -0.000001102 9 6 -0.000008985 -0.000010457 -0.000003142 10 6 -0.000005079 0.000007619 0.000014437 11 8 0.000002700 0.000004769 0.000001843 12 8 0.000001206 -0.000001855 -0.000005821 13 8 0.000009386 0.000002475 0.000000163 14 8 0.000004060 -0.000009099 -0.000004642 15 6 -0.000006065 0.000002234 0.000000448 16 1 0.000000564 -0.000000906 0.000000022 17 1 0.000000185 0.000000458 -0.000000373 18 1 -0.000000018 -0.000000236 0.000000237 19 6 0.000000162 0.000006227 -0.000002699 20 1 0.000000572 0.000000172 -0.000000309 21 1 -0.000000373 -0.000001313 0.000000991 22 1 -0.000001331 -0.000000536 0.000000701 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014437 RMS 0.000003822 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007752 RMS 0.000002064 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 --- 0.00016 0.00029 0.00091 0.00199 0.00452 Eigenvalues --- 0.01558 0.01602 0.01892 0.02146 0.02259 Eigenvalues --- 0.02567 0.03072 0.03542 0.05040 0.05258 Eigenvalues --- 0.06014 0.06020 0.06046 0.06050 0.10401 Eigenvalues --- 0.10556 0.10728 0.11155 0.11298 0.11410 Eigenvalues --- 0.12019 0.12964 0.13183 0.13725 0.14109 Eigenvalues --- 0.14312 0.14380 0.14904 0.14998 0.17770 Eigenvalues --- 0.18208 0.21624 0.21681 0.22970 0.25860 Eigenvalues --- 0.25882 0.26200 0.26294 0.26760 0.27204 Eigenvalues --- 0.27268 0.27690 0.27718 0.31437 0.36186 Eigenvalues --- 0.36278 0.41696 0.42189 0.43735 0.50252 Eigenvalues --- 0.50558 0.77098 0.79915 0.91625 0.92355 Angle between quadratic step and forces= 80.28 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00279748 RMS(Int)= 0.00000693 Iteration 2 RMS(Cart)= 0.00000713 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52380 0.00001 0.00000 0.00001 0.00001 2.52381 R2 2.77625 0.00000 0.00000 0.00000 0.00000 2.77625 R3 2.07722 0.00000 0.00000 0.00000 0.00000 2.07722 R4 2.07044 0.00000 0.00000 0.00000 0.00000 2.07045 R5 2.80236 0.00000 0.00000 -0.00001 -0.00001 2.80236 R6 2.52734 0.00000 0.00000 0.00000 0.00000 2.52734 R7 2.08212 0.00000 0.00000 0.00001 0.00001 2.08213 R8 2.78996 0.00000 0.00000 -0.00001 -0.00001 2.78995 R9 2.07765 0.00000 0.00000 0.00000 0.00000 2.07765 R10 2.28443 0.00000 0.00000 -0.00001 -0.00001 2.28442 R11 2.61204 0.00001 0.00000 0.00004 0.00004 2.61207 R12 2.28005 -0.00001 0.00000 0.00000 0.00000 2.28005 R13 2.60577 0.00001 0.00000 0.00002 0.00002 2.60579 R14 2.74496 -0.00001 0.00000 -0.00002 -0.00002 2.74494 R15 2.74835 0.00000 0.00000 -0.00002 -0.00002 2.74833 R16 2.06776 0.00000 0.00000 0.00002 0.00002 2.06777 R17 2.07028 0.00000 0.00000 -0.00004 -0.00004 2.07023 R18 2.06876 0.00000 0.00000 0.00000 0.00000 2.06877 R19 2.06932 0.00000 0.00000 0.00001 0.00001 2.06933 R20 2.07035 0.00000 0.00000 0.00005 0.00005 2.07039 R21 2.06920 0.00000 0.00000 -0.00001 -0.00001 2.06919 A1 2.19668 0.00000 0.00000 0.00000 0.00000 2.19668 A2 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A3 1.98759 0.00000 0.00000 0.00000 0.00000 1.98759 A4 2.13344 0.00000 0.00000 -0.00001 -0.00001 2.13343 A5 2.17972 0.00000 0.00000 0.00002 0.00002 2.17974 A6 1.96947 0.00000 0.00000 -0.00001 -0.00001 1.96946 A7 2.13988 0.00000 0.00000 -0.00003 -0.00003 2.13985 A8 2.16068 0.00000 0.00000 0.00001 0.00001 2.16069 A9 1.98229 0.00000 0.00000 0.00002 0.00002 1.98231 A10 2.15391 0.00000 0.00000 -0.00001 -0.00001 2.15390 A11 2.00748 0.00000 0.00000 0.00000 0.00000 2.00748 A12 2.12155 0.00000 0.00000 0.00001 0.00001 2.12156 A13 2.23495 0.00001 0.00000 0.00005 0.00005 2.23500 A14 1.92776 0.00000 0.00000 -0.00001 -0.00001 1.92775 A15 2.12043 0.00000 0.00000 -0.00004 -0.00004 2.12039 A16 2.24399 0.00001 0.00000 0.00003 0.00003 2.24401 A17 1.90414 0.00000 0.00000 -0.00004 -0.00004 1.90410 A18 2.13441 0.00000 0.00000 0.00001 0.00001 2.13443 A19 2.03431 0.00000 0.00000 -0.00011 -0.00011 2.03420 A20 2.04275 0.00000 0.00000 0.00013 0.00013 2.04289 A21 1.89909 0.00000 0.00000 0.00041 0.00041 1.89949 A22 1.92402 0.00000 0.00000 -0.00030 -0.00030 1.92372 A23 1.79279 0.00000 0.00000 -0.00011 -0.00011 1.79269 A24 1.93199 0.00000 0.00000 -0.00005 -0.00005 1.93194 A25 1.95601 0.00000 0.00000 0.00001 0.00001 1.95602 A26 1.95466 0.00000 0.00000 0.00003 0.00003 1.95470 A27 1.88345 0.00000 0.00000 -0.00040 -0.00040 1.88306 A28 1.93464 0.00000 0.00000 0.00024 0.00024 1.93489 A29 1.79721 0.00000 0.00000 0.00021 0.00021 1.79742 A30 1.93647 0.00000 0.00000 0.00002 0.00002 1.93649 A31 1.95265 0.00000 0.00000 0.00001 0.00001 1.95265 A32 1.95375 0.00000 0.00000 -0.00008 -0.00008 1.95367 D1 3.12593 0.00000 0.00000 -0.00005 -0.00005 3.12589 D2 0.02268 0.00000 0.00000 -0.00006 -0.00006 0.02263 D3 0.00516 0.00000 0.00000 -0.00004 -0.00004 0.00512 D4 -3.09809 0.00000 0.00000 -0.00005 -0.00005 -3.09814 D5 0.91746 0.00000 0.00000 0.00028 0.00028 0.91775 D6 -2.24762 0.00000 0.00000 0.00029 0.00029 -2.24733 D7 -2.24380 0.00000 0.00000 0.00028 0.00028 -2.24352 D8 0.87430 0.00000 0.00000 0.00028 0.00028 0.87458 D9 1.86273 0.00000 0.00000 0.00042 0.00042 1.86315 D10 -1.31717 0.00000 0.00000 0.00040 0.00040 -1.31677 D11 -1.24368 0.00000 0.00000 0.00041 0.00041 -1.24326 D12 1.85961 0.00000 0.00000 0.00039 0.00039 1.86000 D13 -0.03188 0.00000 0.00000 0.00001 0.00001 -0.03187 D14 3.13470 0.00000 0.00000 0.00001 0.00001 3.13470 D15 3.13895 0.00000 0.00000 0.00005 0.00005 3.13900 D16 0.02234 0.00000 0.00000 0.00005 0.00005 0.02239 D17 2.77576 0.00000 0.00000 -0.00045 -0.00045 2.77532 D18 -0.37658 0.00000 0.00000 -0.00036 -0.00036 -0.37694 D19 -0.33896 0.00000 0.00000 -0.00041 -0.00041 -0.33937 D20 2.79189 0.00000 0.00000 -0.00032 -0.00032 2.79156 D21 3.12799 0.00000 0.00000 0.00020 0.00020 3.12820 D22 -0.02353 0.00000 0.00000 0.00028 0.00028 -0.02324 D23 3.13362 0.00000 0.00000 -0.00002 -0.00002 3.13359 D24 -0.04340 0.00000 0.00000 -0.00004 -0.00004 -0.04345 D25 -1.27630 0.00000 0.00000 0.00586 0.00586 -1.27044 D26 0.84542 0.00000 0.00000 0.00588 0.00588 0.85130 D27 2.93108 0.00000 0.00000 0.00571 0.00571 2.93679 D28 -1.47303 0.00000 0.00000 -0.00523 -0.00523 -1.47826 D29 0.65074 0.00000 0.00000 -0.00531 -0.00531 0.64543 D30 2.74286 0.00000 0.00000 -0.00517 -0.00517 2.73770 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.011224 0.001800 NO RMS Displacement 0.002798 0.001200 NO Predicted change in Energy=-2.165281D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-285|Freq|RPM6|ZDO|C8H10O4|VHP115|18-Dec-201 7|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,-0.8732360161,0.2234173727,0.0723049033|C,-2. 1161479753,-0.2170182821,0.2840859275|C,0.5382628198,-1.7456942011,-0. 4186577525|C,0.3550263644,-0.5728580906,0.1974176019|H,-2.9915755158,0 .4346255075,0.1871499527|H,-0.2371784277,-2.2146966587,-1.0453303344|H ,1.1386802415,-0.1235184872,0.8241219171|H,-0.6971939441,1.2723981056, -0.2050476698|C,1.7699440532,-2.5512773991,-0.3015687948|C,-2.46712751 05,-1.592719186,0.7123266467|O,1.9102228599,-3.733169509,-0.5132626368 |O,-2.8512597969,-1.9694522553,1.7922700388|O,2.8307970096,-1.75730564 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File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 18 13:20:19 2017.