Entering Link 1 = C:\G09W\l1.exe PID= 11784. 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: IA32W-G09RevD.01 24-Apr-2013 03-Dec-2017 ****************************************** %chk=H:\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\Reactant\jjb215_fw_reactant_optfreq.chk ---------------------------------------------------------------------- # opt freq pm6 pop=full geom=connectivity gfprint integral=grid=ultraf ine ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.36086 1.11327 0.6393 H 3.29116 1.489 1.07583 C 1.48902 1.89986 0.00378 H 1.67175 2.97655 -0.10711 C 0.23992 1.42666 -0.61073 H 0.17367 1.56959 -1.6998 C -0.75145 0.86228 0.08805 H -0.71808 0.71039 1.17263 C 2.15735 -0.34257 0.84285 O 1.93985 -0.93375 1.87293 O 2.28382 -0.9863 -0.36704 C -1.98093 0.39152 -0.58177 O -2.23647 0.31761 -1.76261 O -2.88532 0.01108 0.38606 C -4.15728 -0.51826 -0.07439 H -4.49271 0.00154 -0.97937 H -4.02775 -1.58804 -0.2643 H -4.82303 -0.33154 0.77497 C 2.07672 -2.42513 -0.37624 H 2.43938 -2.88021 0.55256 H 1.00562 -2.60606 -0.50935 H 2.65688 -2.7524 -1.24549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0942 estimate D2E/DX2 ! ! R2 R(1,3) 1.3352 estimate D2E/DX2 ! ! R3 R(1,9) 1.484 estimate D2E/DX2 ! ! R4 R(3,4) 1.0977 estimate D2E/DX2 ! ! R5 R(3,5) 1.4703 estimate D2E/DX2 ! ! R6 R(5,6) 1.1004 estimate D2E/DX2 ! ! R7 R(5,7) 1.3378 estimate D2E/DX2 ! ! R8 R(7,8) 1.0957 estimate D2E/DX2 ! ! R9 R(7,12) 1.4771 estimate D2E/DX2 ! ! R10 R(9,10) 1.2074 estimate D2E/DX2 ! ! R11 R(9,11) 1.3763 estimate D2E/DX2 ! ! R12 R(11,19) 1.4537 estimate D2E/DX2 ! ! R13 R(12,13) 1.2104 estimate D2E/DX2 ! ! R14 R(12,14) 1.3782 estimate D2E/DX2 ! ! R15 R(14,15) 1.4526 estimate D2E/DX2 ! ! R16 R(15,16) 1.0962 estimate D2E/DX2 ! ! R17 R(15,17) 1.0942 estimate D2E/DX2 ! ! R18 R(15,18) 1.0952 estimate D2E/DX2 ! ! R19 R(19,20) 1.096 estimate D2E/DX2 ! ! R20 R(19,21) 1.0944 estimate D2E/DX2 ! ! R21 R(19,22) 1.0951 estimate D2E/DX2 ! ! A1 A(2,1,3) 122.8736 estimate D2E/DX2 ! ! A2 A(2,1,9) 113.4999 estimate D2E/DX2 ! ! A3 A(3,1,9) 123.6192 estimate D2E/DX2 ! ! A4 A(1,3,4) 121.1467 estimate D2E/DX2 ! ! A5 A(1,3,5) 124.3381 estimate D2E/DX2 ! ! A6 A(4,3,5) 114.5113 estimate D2E/DX2 ! ! A7 A(3,5,6) 115.0235 estimate D2E/DX2 ! ! A8 A(3,5,7) 123.1637 estimate D2E/DX2 ! ! A9 A(6,5,7) 121.8128 estimate D2E/DX2 ! ! A10 A(5,7,8) 123.5711 estimate D2E/DX2 ! ! A11 A(5,7,12) 120.958 estimate D2E/DX2 ! ! A12 A(8,7,12) 115.4702 estimate D2E/DX2 ! ! A13 A(1,9,10) 128.4652 estimate D2E/DX2 ! ! A14 A(1,9,11) 109.0058 estimate D2E/DX2 ! ! A15 A(10,9,11) 122.5148 estimate D2E/DX2 ! ! A16 A(9,11,19) 117.0916 estimate D2E/DX2 ! ! A17 A(7,12,13) 129.6096 estimate D2E/DX2 ! ! A18 A(7,12,14) 108.4053 estimate D2E/DX2 ! ! A19 A(13,12,14) 121.9851 estimate D2E/DX2 ! ! A20 A(12,14,15) 116.911 estimate D2E/DX2 ! ! A21 A(14,15,16) 110.9052 estimate D2E/DX2 ! ! A22 A(14,15,17) 107.9162 estimate D2E/DX2 ! ! A23 A(14,15,18) 102.9634 estimate D2E/DX2 ! ! A24 A(16,15,17) 110.8872 estimate D2E/DX2 ! ! A25 A(16,15,18) 111.9246 estimate D2E/DX2 ! ! A26 A(17,15,18) 111.9157 estimate D2E/DX2 ! ! A27 A(11,19,20) 111.0059 estimate D2E/DX2 ! ! A28 A(11,19,21) 107.6879 estimate D2E/DX2 ! ! A29 A(11,19,22) 103.0229 estimate D2E/DX2 ! ! A30 A(20,19,21) 110.9934 estimate D2E/DX2 ! ! A31 A(20,19,22) 111.9174 estimate D2E/DX2 ! ! A32 A(21,19,22) 111.8724 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -0.1461 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 179.0972 estimate D2E/DX2 ! ! D3 D(9,1,3,4) 178.8161 estimate D2E/DX2 ! ! D4 D(9,1,3,5) -1.9406 estimate D2E/DX2 ! ! D5 D(2,1,9,10) 68.1601 estimate D2E/DX2 ! ! D6 D(2,1,9,11) -110.4789 estimate D2E/DX2 ! ! D7 D(3,1,9,10) -110.8894 estimate D2E/DX2 ! ! D8 D(3,1,9,11) 70.4716 estimate D2E/DX2 ! ! D9 D(1,3,5,6) -117.744 estimate D2E/DX2 ! ! D10 D(1,3,5,7) 62.2505 estimate D2E/DX2 ! ! D11 D(4,3,5,6) 61.5442 estimate D2E/DX2 ! ! D12 D(4,3,5,7) -118.4612 estimate D2E/DX2 ! ! D13 D(3,5,7,8) 0.3086 estimate D2E/DX2 ! ! D14 D(3,5,7,12) -179.3755 estimate D2E/DX2 ! ! D15 D(6,5,7,8) -179.6971 estimate D2E/DX2 ! ! D16 D(6,5,7,12) 0.6187 estimate D2E/DX2 ! ! D17 D(5,7,12,13) 7.2784 estimate D2E/DX2 ! ! D18 D(5,7,12,14) -172.7459 estimate D2E/DX2 ! ! D19 D(8,7,12,13) -172.4301 estimate D2E/DX2 ! ! D20 D(8,7,12,14) 7.5456 estimate D2E/DX2 ! ! D21 D(1,9,11,19) -178.2216 estimate D2E/DX2 ! ! D22 D(10,9,11,19) 3.0421 estimate D2E/DX2 ! ! D23 D(9,11,19,20) -34.6633 estimate D2E/DX2 ! ! D24 D(9,11,19,21) 87.0226 estimate D2E/DX2 ! ! D25 D(9,11,19,22) -154.611 estimate D2E/DX2 ! ! D26 D(7,12,14,15) -178.4837 estimate D2E/DX2 ! ! D27 D(13,12,14,15) 1.4942 estimate D2E/DX2 ! ! D28 D(12,14,15,16) -36.2995 estimate D2E/DX2 ! ! D29 D(12,14,15,17) 85.3414 estimate D2E/DX2 ! ! D30 D(12,14,15,18) -156.1724 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 2.360864 1.113270 0.639298 2 1 0 3.291162 1.488996 1.075834 3 6 0 1.489019 1.899855 0.003780 4 1 0 1.671747 2.976548 -0.107109 5 6 0 0.239918 1.426662 -0.610729 6 1 0 0.173665 1.569592 -1.699801 7 6 0 -0.751451 0.862280 0.088051 8 1 0 -0.718081 0.710393 1.172625 9 6 0 2.157347 -0.342571 0.842849 10 8 0 1.939853 -0.933745 1.872932 11 8 0 2.283816 -0.986304 -0.367043 12 6 0 -1.980931 0.391520 -0.581767 13 8 0 -2.236467 0.317612 -1.762609 14 8 0 -2.885315 0.011078 0.386060 15 6 0 -4.157283 -0.518258 -0.074387 16 1 0 -4.492709 0.001538 -0.979373 17 1 0 -4.027753 -1.588035 -0.264295 18 1 0 -4.823034 -0.331535 0.774967 19 6 0 2.076723 -2.425131 -0.376239 20 1 0 2.439377 -2.880209 0.552561 21 1 0 1.005621 -2.606061 -0.509347 22 1 0 2.656879 -2.752401 -1.245488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094161 0.000000 3 C 1.335183 2.136779 0.000000 4 H 2.122218 2.496932 1.097704 0.000000 5 C 2.481772 3.486900 1.470301 2.169312 0.000000 6 H 3.234726 4.174857 2.177480 2.600085 1.100407 7 C 3.170706 4.208469 2.470500 3.221817 1.337772 8 H 3.150659 4.085293 2.766281 3.533335 2.147360 9 C 1.484023 2.166669 2.485794 3.486370 2.986571 10 O 2.426803 2.886360 3.424364 4.391222 3.824902 11 O 2.329564 3.037063 3.016476 4.018257 3.171641 12 C 4.567615 5.634453 3.828641 4.499970 2.450414 13 O 5.247636 6.323257 4.416205 5.008469 2.947762 14 O 5.366689 6.388184 4.780002 5.459308 3.572751 15 C 6.757031 7.799449 6.142809 6.796494 4.837949 16 H 7.129341 8.186883 6.352265 6.900148 4.956272 17 H 6.994852 8.051744 6.532382 7.303727 5.236548 18 H 7.329001 8.321360 6.739128 7.341911 5.535783 19 C 3.692199 4.347846 4.381246 5.423520 4.273774 20 H 3.995192 4.482109 4.904422 5.943570 4.973932 21 H 4.121831 4.950352 4.560729 5.636581 4.106024 22 H 4.310853 4.876505 4.956617 5.923449 4.869208 6 7 8 9 10 6 H 0.000000 7 C 2.133669 0.000000 8 H 3.127981 1.095666 0.000000 9 C 3.749191 3.237668 3.079866 0.000000 10 O 4.706436 3.695216 3.202848 1.207419 0.000000 11 O 3.572336 3.582907 3.776340 1.376309 2.266839 12 C 2.698173 1.477123 2.185031 4.437766 4.811904 13 O 2.716640 2.434518 3.327968 5.150714 5.676680 14 O 4.017106 2.316620 2.409280 5.075644 5.136704 15 C 5.075254 3.678582 3.859110 6.383317 6.414027 16 H 4.975224 3.984631 4.402430 6.903778 7.098468 17 H 5.448229 4.106379 4.278018 6.405655 6.372453 18 H 5.891160 4.298236 4.253750 6.980720 6.877850 19 C 4.618577 4.361331 4.476764 2.414484 2.702172 20 H 5.477893 4.939977 4.821457 2.569711 2.404501 21 H 4.421019 3.933647 4.098664 2.877202 3.056908 22 H 5.005235 5.144022 5.406345 3.227687 3.680513 11 12 13 14 15 11 O 0.000000 12 C 4.486934 0.000000 13 O 4.907215 1.210433 0.000000 14 O 5.318068 1.378164 2.265336 0.000000 15 C 6.464710 2.412807 2.690410 1.452622 0.000000 16 H 6.875469 2.572782 2.409147 2.109079 1.096220 17 H 6.341020 2.865119 3.014157 2.070094 1.094196 18 H 7.227740 3.231267 3.681170 2.005838 1.095213 19 C 1.453683 4.943715 5.296062 5.580147 6.526110 20 H 2.111101 5.615161 6.119607 6.061321 7.034757 21 H 2.068247 4.232048 4.541989 4.773945 5.586026 22 H 2.007471 5.642167 5.799761 6.404270 7.266063 16 17 18 19 20 16 H 0.000000 17 H 1.803958 0.000000 18 H 1.815974 1.814202 0.000000 19 C 7.029220 6.162620 7.301717 0.000000 20 H 7.661926 6.645355 7.699858 1.096031 0.000000 21 H 6.103452 5.141136 6.387186 1.094401 1.805121 22 H 7.666264 6.855858 8.117384 1.095117 1.815660 21 22 21 H 0.000000 22 H 1.813828 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 -2.334123 1.330552 -0.357932 2 1 0 -3.283172 1.773851 -0.674128 3 6 0 -1.303798 2.058956 0.078613 4 1 0 -1.366548 3.153294 0.137264 5 6 0 -0.022138 1.496450 0.528857 6 1 0 0.228760 1.694320 1.581850 7 6 0 0.789632 0.794164 -0.269551 8 1 0 0.570947 0.584290 -1.322458 9 6 0 -2.300592 -0.147773 -0.483459 10 8 0 -2.304550 -0.816455 -1.488800 11 8 0 -2.292560 -0.704410 0.775237 12 6 0 2.060994 0.239270 0.238017 13 8 0 2.492509 0.207696 1.368480 14 8 0 2.761584 -0.286933 -0.825760 15 6 0 4.036131 -0.916407 -0.526759 16 1 0 4.557227 -0.382464 0.276399 17 1 0 3.840221 -1.954561 -0.241941 18 1 0 4.573220 -0.848103 -1.478789 19 6 0 -2.220231 -2.153953 0.857628 20 1 0 -2.765897 -2.622208 0.030423 21 1 0 -1.162882 -2.435707 0.839139 22 1 0 -2.682987 -2.369454 1.826492 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4361472 0.4778722 0.4309134 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -4.410853976120 2.514378661756 -0.676392937368 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 H2 Shell 2 S 6 bf 5 - 5 -6.204296525305 3.352092697293 -1.273917230004 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 C3 Shell 3 SP 6 bf 6 - 9 -2.463822033348 3.890862413036 0.148556823328 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 H4 Shell 4 S 6 bf 10 - 10 -2.582400678283 5.958862094263 0.259391234549 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 C5 Shell 5 SP 6 bf 11 - 14 -0.041834537940 2.827881152907 0.999395388425 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H6 Shell 6 S 6 bf 15 - 15 0.432294194732 3.201800120754 2.989263638343 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 C7 Shell 7 SP 6 bf 16 - 19 1.492189165602 1.500752580332 -0.509377831793 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 H8 Shell 8 S 6 bf 20 - 20 1.078932600952 1.104147400849 -2.499083712839 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 -4.347489683031 -0.279250104138 -0.913604651125 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 O10 Shell 10 SP 6 bf 25 - 28 -4.354967925002 -1.542875479933 -2.813423676928 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 O11 Shell 11 SP 6 bf 29 - 32 -4.332310944235 -1.331142117346 1.464986101122 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 C12 Shell 12 SP 6 bf 33 - 36 3.894714132519 0.452155250125 0.449786379537 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 O13 Shell 13 SP 6 bf 37 - 40 4.710159099397 0.392488267280 2.586052044893 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 5.218637091241 -0.542223970258 -1.560459553197 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 7.627182554800 -1.731758327570 -0.995429738152 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 8.611910580112 -0.722752357731 0.522318487869 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 7.256966770959 -3.693585536183 -0.457202598322 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 8.642134133521 -1.602682904748 -2.794506411743 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 -4.195627783021 -4.070381719477 1.620682206776 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 -5.226788171709 -4.955255824078 0.057490975368 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 57 - 57 -2.197528745181 -4.602819460227 1.585743261982 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H22 Shell 22 S 6 bf 58 - 58 -5.070109767779 -4.477619269957 3.451569189906 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 407.9013419834 Hartrees. Integral buffers will be 262144 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=907364. 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) = -0.223941121512 A.U. after 15 cycles NFock= 14 Conv=0.38D-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 -- -1.18675 -1.18176 -1.12587 -1.12241 -1.08374 Alpha occ. eigenvalues -- -1.02281 -0.96599 -0.93559 -0.86898 -0.81462 Alpha occ. eigenvalues -- -0.75144 -0.70758 -0.67609 -0.64037 -0.63358 Alpha occ. eigenvalues -- -0.61889 -0.61443 -0.60770 -0.58508 -0.55462 Alpha occ. eigenvalues -- -0.53770 -0.53287 -0.52437 -0.52068 -0.49418 Alpha occ. eigenvalues -- -0.48099 -0.47444 -0.43519 -0.41975 -0.41819 Alpha occ. eigenvalues -- -0.41417 -0.40831 -0.39927 Alpha virt. eigenvalues -- -0.03013 -0.00285 0.02318 0.04392 0.04528 Alpha virt. eigenvalues -- 0.04826 0.10039 0.10764 0.12361 0.12616 Alpha virt. eigenvalues -- 0.13427 0.15830 0.16266 0.17072 0.17253 Alpha virt. eigenvalues -- 0.18126 0.18470 0.18954 0.19036 0.19085 Alpha virt. eigenvalues -- 0.19204 0.19314 0.20582 0.20615 0.20886 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18675 -1.18176 -1.12587 -1.12241 -1.08374 1 1 C 1S 0.11026 -0.00121 0.08134 -0.01007 0.38759 2 1PX 0.00526 0.00178 0.02295 -0.00678 0.13095 3 1PY -0.09285 0.00008 -0.02081 -0.00593 0.03512 4 1PZ -0.02375 0.00064 0.04639 0.00261 0.04705 5 2 H 1S 0.03777 -0.00104 0.01825 -0.00338 0.12270 6 3 C 1S 0.03011 0.00406 0.07979 -0.02578 0.48037 7 1PX -0.00871 0.00752 -0.00708 -0.00906 0.01007 8 1PY -0.02764 -0.00336 -0.02889 0.00453 -0.11054 9 1PZ -0.01063 0.00171 0.00449 -0.00189 -0.01468 10 4 H 1S 0.00369 0.00104 0.02338 -0.00933 0.16478 11 5 C 1S 0.02041 0.05589 0.06491 -0.05271 0.45135 12 1PX -0.00769 0.03727 -0.01517 -0.00707 -0.04818 13 1PY -0.00577 -0.02237 -0.00434 0.00454 -0.01889 14 1PZ -0.00819 -0.00324 -0.01044 -0.00100 -0.09495 15 6 H 1S 0.00504 0.02999 0.02294 -0.02569 0.15217 16 7 C 1S 0.01681 0.12032 0.03260 0.00594 0.34044 17 1PX -0.00840 0.07306 -0.02017 0.04021 -0.08550 18 1PY 0.00061 -0.02470 0.01170 -0.03138 0.06389 19 1PZ 0.00100 0.05987 0.01509 -0.04668 0.06545 20 8 H 1S 0.01090 0.02760 0.00843 0.02371 0.12771 21 9 C 1S 0.50180 -0.00427 0.09440 0.00866 0.11334 22 1PX -0.00008 0.00099 0.00733 -0.00083 0.02514 23 1PY -0.19837 0.00224 -0.01042 -0.01081 0.16797 24 1PZ -0.19065 0.00288 0.36508 0.05138 0.01694 25 10 O 1S 0.65165 -0.00716 -0.34565 -0.04554 -0.07277 26 1PX 0.00082 0.00029 0.00162 -0.00022 0.00863 27 1PY 0.17465 -0.00184 -0.08735 -0.01411 0.03817 28 1PZ 0.29085 -0.00290 -0.03074 -0.00336 -0.00992 29 11 O 1S 0.24666 -0.00091 0.74593 0.11563 -0.14430 30 1PX 0.00198 0.00037 0.00838 0.00054 0.00598 31 1PY -0.02652 0.00035 -0.06674 -0.01551 0.11696 32 1PZ -0.15935 0.00114 -0.14923 -0.02135 -0.01375 33 12 C 1S 0.00624 0.50313 -0.00649 0.06976 0.07949 34 1PX -0.00237 0.14248 -0.02278 0.09050 -0.10028 35 1PY 0.00073 -0.03378 0.01820 -0.10186 0.03758 36 1PZ 0.00045 0.22674 0.04196 -0.33537 -0.08817 37 13 O 1S 0.00356 0.64367 0.03714 -0.33489 -0.12217 38 1PX -0.00154 -0.10799 -0.01251 0.07890 -0.01565 39 1PY 0.00027 0.00252 0.00545 -0.03123 0.01124 40 1PZ -0.00235 -0.32025 -0.00490 0.05301 0.01613 41 14 O 1S 0.00126 0.25706 -0.10891 0.75458 0.03340 42 1PX -0.00128 -0.00261 -0.00934 0.04548 -0.04787 43 1PY 0.00068 0.02637 0.00141 -0.00149 0.02573 44 1PZ 0.00104 0.16149 -0.02379 0.15934 0.00763 45 15 C 1S -0.00016 0.10144 -0.03767 0.24586 -0.03257 46 1PX -0.00015 -0.06412 0.02265 -0.15292 0.00191 47 1PY 0.00008 0.03846 -0.01162 0.07773 -0.00147 48 1PZ 0.00020 0.02262 0.00244 -0.01841 -0.00015 49 16 H 1S 0.00004 0.05586 -0.01385 0.08831 -0.01496 50 17 H 1S -0.00002 0.03960 -0.01357 0.08824 -0.01324 51 18 H 1S -0.00014 0.02520 -0.01302 0.08519 -0.01327 52 19 C 1S 0.09683 -0.00038 0.23205 0.03965 -0.12918 53 1PX -0.00385 0.00023 -0.00721 -0.00138 0.00536 54 1PY 0.06313 -0.00033 0.16539 0.02658 -0.05055 55 1PZ -0.04109 0.00034 -0.02709 -0.00428 0.00449 56 20 H 1S 0.05448 -0.00035 0.08295 0.01442 -0.05076 57 21 H 1S 0.03732 0.00022 0.08318 0.01420 -0.04757 58 22 H 1S 0.02385 -0.00006 0.07959 0.01383 -0.05085 6 7 8 9 10 O O O O O Eigenvalues -- -1.02281 -0.96599 -0.93559 -0.86898 -0.81462 1 1 C 1S -0.37641 -0.09853 0.23235 0.26197 0.04562 2 1PX -0.03243 0.07521 0.04590 -0.11075 0.06606 3 1PY 0.01105 0.13492 0.13407 -0.13083 0.27799 4 1PZ -0.02471 0.01706 0.00698 -0.06733 0.04035 5 2 H 1S -0.14728 -0.04892 0.11062 0.14843 0.04543 6 3 C 1S -0.19846 0.20946 0.21706 -0.24356 0.21791 7 1PX 0.16817 0.09801 -0.14778 -0.16319 -0.16780 8 1PY 0.04185 0.02144 0.01003 -0.07785 0.10265 9 1PZ 0.04673 0.03326 -0.05161 -0.08955 -0.05735 10 4 H 1S -0.07156 0.10150 0.10466 -0.14759 0.15867 11 5 C 1S 0.24967 0.24687 -0.19125 -0.19659 -0.23118 12 1PX 0.16826 -0.05913 -0.11182 0.15719 -0.04773 13 1PY -0.08716 0.04475 0.06348 -0.13277 0.03404 14 1PZ -0.05240 -0.01309 0.01885 -0.04756 -0.02144 15 6 H 1S 0.09659 0.10009 -0.08171 -0.10485 -0.11690 16 7 C 1S 0.44770 -0.03214 -0.17691 0.22985 0.03910 17 1PX 0.04073 -0.14825 0.08474 0.11272 0.19681 18 1PY 0.00824 0.09968 -0.06721 -0.08092 -0.12284 19 1PZ 0.06937 0.04507 -0.06890 -0.01315 -0.06740 20 8 H 1S 0.15933 -0.03031 -0.04517 0.10403 0.04107 21 9 C 1S -0.18322 -0.21605 -0.09464 0.17653 -0.25935 22 1PX 0.00637 0.01990 0.00180 -0.02723 0.00881 23 1PY -0.16169 -0.08714 0.06059 0.19458 -0.10874 24 1PZ -0.07046 -0.12398 -0.10746 -0.01088 -0.05291 25 10 O 1S 0.10756 0.11911 0.02782 -0.17077 0.23352 26 1PX 0.00287 0.00687 -0.00035 -0.01217 0.00506 27 1PY -0.04573 -0.04281 0.00029 0.08207 -0.08760 28 1PZ -0.00995 -0.03671 -0.03581 0.02917 -0.10887 29 11 O 1S 0.03423 -0.05897 -0.12881 -0.19279 0.23051 30 1PX 0.00669 0.01671 0.00962 -0.00664 0.00057 31 1PY -0.15620 -0.25585 -0.22400 -0.03157 -0.07326 32 1PZ 0.06747 0.13929 0.12603 -0.01722 0.14750 33 12 C 1S 0.22561 -0.20343 0.08317 0.15136 0.24308 34 1PX -0.18010 0.03294 0.07727 -0.15418 -0.07414 35 1PY 0.06901 0.00754 -0.05374 0.06703 0.02023 36 1PZ -0.15255 0.13219 -0.07516 -0.03186 -0.08305 37 13 O 1S -0.18382 0.08216 0.00937 -0.12951 -0.18186 38 1PX -0.05026 0.02331 0.01169 -0.05226 -0.03884 39 1PY 0.02407 -0.00188 -0.01388 0.01804 -0.00053 40 1PZ -0.01269 0.04799 -0.03466 -0.04075 -0.11456 41 14 O 1S -0.02627 -0.04058 0.10816 -0.21291 -0.24624 42 1PX -0.18315 0.25541 -0.20095 0.02643 -0.09529 43 1PY 0.09931 -0.14254 0.11390 -0.01525 0.06420 44 1PZ 0.02693 -0.06578 0.05841 0.01816 0.11947 45 15 C 1S -0.20845 0.38168 -0.37999 0.29032 0.20785 46 1PX 0.02896 -0.00583 -0.02814 0.09780 0.13724 47 1PY -0.01408 -0.00036 0.01803 -0.05113 -0.06489 48 1PZ 0.01448 -0.02789 0.02120 0.01781 0.06785 49 16 H 1S -0.08468 0.15754 -0.16284 0.14818 0.14035 50 17 H 1S -0.08553 0.16674 -0.17375 0.15236 0.12798 51 18 H 1S -0.09080 0.18038 -0.18648 0.14953 0.10092 52 19 C 1S 0.17223 0.36892 0.41445 0.27486 -0.19694 53 1PX -0.00156 0.00015 0.00101 0.00426 -0.00969 54 1PY 0.03060 0.00718 -0.03213 -0.10298 0.15366 55 1PZ 0.00581 0.02437 0.03056 0.01072 0.02548 56 20 H 1S 0.06862 0.15326 0.17917 0.14031 -0.13283 57 21 H 1S 0.07142 0.16273 0.18996 0.14274 -0.11977 58 22 H 1S 0.07529 0.17408 0.20296 0.14170 -0.09534 11 12 13 14 15 O O O O O Eigenvalues -- -0.75144 -0.70758 -0.67609 -0.64037 -0.63358 1 1 C 1S 0.21274 0.15890 -0.02284 -0.01356 -0.11686 2 1PX -0.09286 -0.20629 0.13185 0.35662 0.04395 3 1PY 0.09575 -0.09945 -0.20855 -0.09015 -0.14558 4 1PZ -0.07336 -0.07580 -0.04247 0.11396 -0.09386 5 2 H 1S 0.17935 0.17226 -0.12436 -0.24771 -0.10358 6 3 C 1S -0.14127 -0.16598 -0.04394 0.00905 0.10856 7 1PX -0.16989 0.03671 0.17461 -0.07925 0.14440 8 1PY -0.07302 -0.06407 -0.21836 -0.28544 0.18763 9 1PZ -0.12938 0.07740 -0.02531 -0.03218 0.03527 10 4 H 1S -0.10796 -0.11410 -0.16618 -0.18009 0.17483 11 5 C 1S -0.07749 0.24551 0.03388 -0.05255 -0.07158 12 1PX 0.17351 0.08255 -0.15765 -0.07329 -0.10122 13 1PY -0.16400 0.03985 -0.01958 -0.08939 0.13915 14 1PZ -0.14152 0.29336 -0.20531 0.03737 0.03253 15 6 H 1S -0.10518 0.29498 -0.13163 -0.02487 -0.01031 16 7 C 1S 0.23033 -0.23279 0.01904 -0.06974 -0.00679 17 1PX -0.11490 0.04529 -0.22420 0.06139 0.17367 18 1PY 0.03880 0.07239 0.03392 -0.09298 -0.08621 19 1PZ -0.04501 0.29818 -0.23231 0.13541 -0.06526 20 8 H 1S 0.13994 -0.28766 0.16469 -0.10689 0.02890 21 9 C 1S -0.16939 -0.03959 0.02159 -0.01445 0.16503 22 1PX -0.02345 -0.09620 0.10137 0.31688 0.02799 23 1PY 0.11073 0.21066 0.19263 0.07764 0.08873 24 1PZ -0.11128 -0.11952 -0.11329 0.02340 -0.25445 25 10 O 1S 0.16186 0.07036 -0.00331 0.10041 -0.33906 26 1PX -0.01182 -0.06819 0.08000 0.26892 0.02843 27 1PY 0.00901 0.10156 0.14399 -0.01698 0.37975 28 1PZ -0.16350 -0.13549 -0.08222 -0.10582 0.23794 29 11 O 1S 0.20211 0.14622 0.09563 0.03050 0.01706 30 1PX -0.00997 -0.05261 0.08173 0.30777 0.03376 31 1PY -0.11973 -0.08566 -0.05966 0.08793 -0.27238 32 1PZ 0.26234 0.26793 0.22582 0.06954 0.17554 33 12 C 1S -0.20364 0.09680 -0.07232 0.09849 0.05329 34 1PX -0.10334 0.06751 0.25600 -0.13202 -0.15584 35 1PY 0.05964 -0.00808 -0.16693 0.01615 0.08633 36 1PZ 0.07732 0.02126 -0.11367 0.13025 0.01785 37 13 O 1S 0.21482 -0.20138 0.09307 -0.17959 0.01529 38 1PX -0.01352 -0.03688 0.23203 -0.20642 -0.12397 39 1PY 0.03184 0.01165 -0.12767 0.01915 0.06950 40 1PZ 0.17853 -0.14426 0.00890 -0.14481 0.03411 41 14 O 1S 0.20761 -0.05528 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H 1S 0.80587 6 3 C 1S 1.11002 7 1PX 0.96216 8 1PY 1.07208 9 1PZ 0.92702 10 4 H 1S 0.83281 11 5 C 1S 1.11590 12 1PX 0.94637 13 1PY 0.90761 14 1PZ 1.06105 15 6 H 1S 0.82302 16 7 C 1S 1.12384 17 1PX 1.01483 18 1PY 1.06165 19 1PZ 1.12011 20 8 H 1S 0.79398 21 9 C 1S 1.08780 22 1PX 0.66571 23 1PY 0.85184 24 1PZ 0.76149 25 10 O 1S 1.85183 26 1PX 1.52465 27 1PY 1.66949 28 1PZ 1.45305 29 11 O 1S 1.84986 30 1PX 1.82408 31 1PY 1.31441 32 1PZ 1.43612 33 12 C 1S 1.08565 34 1PX 0.80758 35 1PY 0.70233 36 1PZ 0.76946 37 13 O 1S 1.85251 38 1PX 1.70936 39 1PY 1.60122 40 1PZ 1.35221 41 14 O 1S 1.84928 42 1PX 1.39624 43 1PY 1.69484 44 1PZ 1.48544 45 15 C 1S 1.10510 46 1PX 0.85137 47 1PY 1.07626 48 1PZ 1.14806 49 16 H 1S 0.84362 50 17 H 1S 0.85433 51 18 H 1S 0.84331 52 19 C 1S 1.10587 53 1PX 1.15507 54 1PY 0.77219 55 1PZ 1.15017 56 20 H 1S 0.84303 57 21 H 1S 0.85223 58 22 H 1S 0.84265 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.281963 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.805874 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.071291 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.832815 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.030942 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823022 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 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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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.515291 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.425798 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.180786 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.843623 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.854328 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843306 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 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 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 O 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 12 C 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 4.183296 0.000000 0.000000 0.000000 20 H 0.000000 0.843030 0.000000 0.000000 21 H 0.000000 0.000000 0.852227 0.000000 22 H 0.000000 0.000000 0.000000 0.842654 Mulliken charges: 1 1 C -0.281963 2 H 0.194126 3 C -0.071291 4 H 0.167185 5 C -0.030942 6 H 0.176978 7 C -0.320417 8 H 0.206025 9 C 0.633159 10 O -0.499022 11 O -0.424465 12 C 0.634964 13 O -0.515291 14 O -0.425798 15 C -0.180786 16 H 0.156377 17 H 0.145672 18 H 0.156694 19 C -0.183296 20 H 0.156970 21 H 0.147773 22 H 0.157346 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.087837 3 C 0.095895 5 C 0.146036 7 C -0.114392 9 C 0.633159 10 O -0.499022 11 O -0.424465 12 C 0.634964 13 O -0.515291 14 O -0.425798 15 C 0.277957 19 C 0.278794 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2870 Y= 0.8834 Z= 0.4784 Tot= 1.0448 N-N= 4.079013419834D+02 E-N=-7.314730756234D+02 KE=-3.926070343993D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.186747 -0.971890 2 O -1.181755 -0.971920 3 O -1.125875 -0.918849 4 O -1.122414 -0.912352 5 O -1.083742 -1.054010 6 O -1.022812 -0.973645 7 O -0.965991 -0.905520 8 O -0.935595 -0.896575 9 O -0.868977 -0.834820 10 O -0.814622 -0.741180 11 O -0.751442 -0.658457 12 O -0.707578 -0.662997 13 O -0.676092 -0.578156 14 O -0.640367 -0.549700 15 O -0.633575 -0.514685 16 O -0.618891 -0.494508 17 O -0.614433 -0.504898 18 O -0.607696 -0.501341 19 O -0.585075 -0.523560 20 O -0.554617 -0.493197 21 O -0.537696 -0.482210 22 O -0.532872 -0.462095 23 O -0.524368 -0.441688 24 O -0.520678 -0.476088 25 O -0.494175 -0.448924 26 O -0.480989 -0.390788 27 O -0.474440 -0.389113 28 O -0.435187 -0.413560 29 O -0.419750 -0.279546 30 O -0.418190 -0.285694 31 O -0.414166 -0.278105 32 O -0.408314 -0.258614 33 O -0.399271 -0.361662 34 V -0.030129 -0.288434 35 V -0.002855 -0.262609 36 V 0.023185 -0.206956 37 V 0.043919 -0.197261 38 V 0.045276 -0.194758 39 V 0.048257 -0.213529 40 V 0.100393 -0.183896 41 V 0.107645 -0.170535 42 V 0.123607 -0.122241 43 V 0.126157 -0.107617 44 V 0.134273 -0.167818 45 V 0.158296 -0.118721 46 V 0.162656 -0.125814 47 V 0.170719 -0.179903 48 V 0.172530 -0.154676 49 V 0.181260 -0.221903 50 V 0.184705 -0.240029 51 V 0.189542 -0.249013 52 V 0.190357 -0.241867 53 V 0.190849 -0.248139 54 V 0.192036 -0.235751 55 V 0.193140 -0.229924 56 V 0.205819 -0.265720 57 V 0.206152 -0.268075 58 V 0.208861 -0.242863 Total kinetic energy from orbitals=-3.926070343993D+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 -0.000005986 -0.000015150 -0.000026489 2 1 -0.000002241 0.000001802 -0.000004295 3 6 -0.000027062 -0.000047422 -0.000032572 4 1 -0.000003966 -0.000003877 -0.000004092 5 6 -0.000033480 -0.000056324 -0.000019935 6 1 -0.000001895 -0.000007099 -0.000001586 7 6 -0.000054285 -0.000001582 -0.000023034 8 1 -0.000005473 0.000000823 -0.000001862 9 6 0.000058191 -0.000017776 0.000015973 10 8 0.000163204 0.000007738 0.000039246 11 8 0.000069971 -0.000076235 0.000045449 12 6 -0.000090358 0.000055913 -0.000041024 13 8 -0.000169761 0.000272503 0.000031914 14 8 -0.000050554 -0.000077739 -0.000056468 15 6 -0.000092862 -0.000003825 -0.000050069 16 1 0.000006949 -0.000016026 0.000076296 17 1 -0.000016474 0.000081283 -0.000017840 18 1 0.000037940 -0.000036829 -0.000048525 19 6 0.000155739 -0.000081806 0.000100630 20 1 0.000017651 0.000022753 -0.000045027 21 1 0.000067359 -0.000004653 0.000036742 22 1 -0.000022607 0.000003527 0.000026566 ------------------------------------------------------------------- Cartesian Forces: Max 0.000272503 RMS 0.000063705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002333259 RMS 0.000478201 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 --- 0.00977 0.00982 0.00996 0.01069 0.01159 Eigenvalues --- 0.01289 0.01335 0.01981 0.02005 0.02049 Eigenvalues --- 0.02064 0.02092 0.02107 0.02912 0.02946 Eigenvalues --- 0.10257 0.10261 0.10913 0.10913 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22000 0.22000 0.22000 0.24996 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.33637 Eigenvalues --- 0.33937 0.34104 0.34113 0.34125 0.34166 Eigenvalues --- 0.34217 0.34228 0.34309 0.34332 0.34336 Eigenvalues --- 0.34901 0.35704 0.37766 0.37904 0.49439 Eigenvalues --- 0.49783 0.57707 0.58298 0.99751 1.01182 RFO step: Lambda=-2.07921890D-04 EMin= 9.77288367D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.09434747 RMS(Int)= 0.00097651 Iteration 2 RMS(Cart)= 0.00188995 RMS(Int)= 0.00006000 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00006000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06766 0.00000 0.00000 -0.00001 -0.00001 2.06766 R2 2.52313 0.00051 0.00000 0.00088 0.00088 2.52401 R3 2.80440 0.00010 0.00000 0.00030 0.00030 2.80470 R4 2.07436 0.00000 0.00000 -0.00001 -0.00001 2.07435 R5 2.77847 0.00040 0.00000 0.00111 0.00111 2.77957 R6 2.07947 0.00000 0.00000 0.00000 0.00000 2.07947 R7 2.52802 0.00014 0.00000 0.00024 0.00024 2.52826 R8 2.07051 0.00000 0.00000 -0.00001 -0.00001 2.07050 R9 2.79136 0.00027 0.00000 0.00078 0.00078 2.79214 R10 2.28169 0.00000 0.00000 0.00000 0.00000 2.28169 R11 2.60085 -0.00005 0.00000 -0.00011 -0.00011 2.60074 R12 2.74706 0.00003 0.00000 0.00007 0.00007 2.74714 R13 2.28739 -0.00001 0.00000 -0.00001 -0.00001 2.28738 R14 2.60435 0.00002 0.00000 0.00005 0.00005 2.60440 R15 2.74506 0.00006 0.00000 0.00016 0.00016 2.74522 R16 2.07156 -0.00007 0.00000 -0.00021 -0.00021 2.07134 R17 2.06773 -0.00008 0.00000 -0.00023 -0.00023 2.06750 R18 2.06965 -0.00007 0.00000 -0.00020 -0.00020 2.06946 R19 2.07120 -0.00004 0.00000 -0.00012 -0.00012 2.07108 R20 2.06812 -0.00007 0.00000 -0.00020 -0.00020 2.06791 R21 2.06947 -0.00003 0.00000 -0.00010 -0.00010 2.06937 A1 2.14455 -0.00100 0.00000 -0.00455 -0.00455 2.14000 A2 1.98095 -0.00099 0.00000 -0.00448 -0.00448 1.97647 A3 2.15756 0.00198 0.00000 0.00900 0.00900 2.16656 A4 2.11441 -0.00116 0.00000 -0.00526 -0.00526 2.10915 A5 2.17011 0.00233 0.00000 0.01060 0.01060 2.18071 A6 1.99860 -0.00117 0.00000 -0.00532 -0.00532 1.99328 A7 2.00754 -0.00044 0.00000 -0.00197 -0.00205 2.00549 A8 2.14961 0.00088 0.00000 0.00401 0.00394 2.15355 A9 2.12603 -0.00045 0.00000 -0.00203 -0.00211 2.12393 A10 2.15672 0.00018 0.00000 0.00086 0.00083 2.15755 A11 2.11112 -0.00036 0.00000 -0.00161 -0.00164 2.10948 A12 2.01533 0.00018 0.00000 0.00081 0.00079 2.01612 A13 2.24214 -0.00026 0.00000 -0.00133 -0.00164 2.24050 A14 1.90251 0.00044 0.00000 0.00144 0.00114 1.90365 A15 2.13829 -0.00019 0.00000 -0.00106 -0.00136 2.13693 A16 2.04363 -0.00025 0.00000 -0.00098 -0.00098 2.04265 A17 2.26211 -0.00007 0.00000 -0.00027 -0.00030 2.26181 A18 1.89203 0.00028 0.00000 0.00111 0.00107 1.89310 A19 2.12904 -0.00021 0.00000 -0.00083 -0.00087 2.12817 A20 2.04048 -0.00008 0.00000 -0.00031 -0.00031 2.04017 A21 1.93566 -0.00001 0.00000 -0.00004 -0.00004 1.93562 A22 1.88349 0.00002 0.00000 0.00015 0.00015 1.88364 A23 1.79705 0.00001 0.00000 0.00009 0.00009 1.79714 A24 1.93535 -0.00001 0.00000 -0.00006 -0.00006 1.93528 A25 1.95345 -0.00001 0.00000 -0.00008 -0.00008 1.95337 A26 1.95330 -0.00001 0.00000 -0.00004 -0.00004 1.95326 A27 1.93742 -0.00003 0.00000 -0.00020 -0.00020 1.93721 A28 1.87951 0.00003 0.00000 0.00024 0.00024 1.87975 A29 1.79809 0.00001 0.00000 0.00006 0.00006 1.79815 A30 1.93720 0.00000 0.00000 -0.00001 -0.00001 1.93719 A31 1.95333 -0.00002 0.00000 -0.00015 -0.00015 1.95317 A32 1.95254 0.00000 0.00000 0.00009 0.00009 1.95263 D1 -0.00255 0.00006 0.00000 0.00214 0.00214 -0.00041 D2 3.12584 0.00010 0.00000 0.00411 0.00410 3.12994 D3 3.12093 0.00001 0.00000 -0.00013 -0.00013 3.12080 D4 -0.03387 0.00006 0.00000 0.00184 0.00184 -0.03203 D5 1.18962 -0.00020 0.00000 -0.01189 -0.01188 1.17774 D6 -1.92822 0.00040 0.00000 0.03368 0.03367 -1.89455 D7 -1.93539 -0.00016 0.00000 -0.00980 -0.00979 -1.94517 D8 1.22996 0.00044 0.00000 0.03578 0.03577 1.26573 D9 -2.05502 -0.00023 0.00000 -0.00998 -0.00998 -2.06500 D10 1.08648 0.00024 0.00000 0.01206 0.01206 1.09854 D11 1.07415 -0.00019 0.00000 -0.00813 -0.00813 1.06602 D12 -2.06754 0.00028 0.00000 0.01390 0.01391 -2.05363 D13 0.00539 -0.00054 0.00000 -0.01966 -0.01966 -0.01428 D14 -3.13069 -0.00085 0.00000 -0.03451 -0.03451 3.11798 D15 -3.13631 -0.00005 0.00000 0.00383 0.00383 -3.13248 D16 0.01080 -0.00036 0.00000 -0.01101 -0.01102 -0.00022 D17 0.12703 -0.00014 0.00000 -0.01734 -0.01735 0.10969 D18 -3.01499 0.00007 0.00000 -0.00185 -0.00185 -3.01684 D19 -3.00947 -0.00043 0.00000 -0.03105 -0.03105 -3.04052 D20 0.13170 -0.00022 0.00000 -0.01555 -0.01555 0.11614 D21 -3.11055 -0.00063 0.00000 -0.03845 -0.03845 3.13418 D22 0.05310 -0.00007 0.00000 0.00387 0.00387 0.05697 D23 -0.60499 -0.00005 0.00000 -0.00417 -0.00417 -0.60916 D24 1.51883 -0.00005 0.00000 -0.00415 -0.00415 1.51468 D25 -2.69847 -0.00002 0.00000 -0.00392 -0.00392 -2.70239 D26 -3.11513 -0.00020 0.00000 -0.01239 -0.01239 -3.12752 D27 0.02608 -0.00001 0.00000 0.00168 0.00168 0.02776 D28 -0.63355 -0.00006 0.00000 -0.00526 -0.00526 -0.63880 D29 1.48949 -0.00006 0.00000 -0.00526 -0.00526 1.48423 D30 -2.72572 -0.00005 0.00000 -0.00519 -0.00519 -2.73092 Item Value Threshold Converged? Maximum Force 0.002333 0.000450 NO RMS Force 0.000478 0.000300 NO Maximum Displacement 0.319460 0.001800 NO RMS Displacement 0.094772 0.001200 NO Predicted change in Energy=-1.047633D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.342660 1.094277 0.625448 2 1 0 3.268658 1.485397 1.057573 3 6 0 1.457128 1.871719 -0.003336 4 1 0 1.630890 2.950319 -0.109961 5 6 0 0.205316 1.399213 -0.614248 6 1 0 0.130796 1.558490 -1.700515 7 6 0 -0.789430 0.839828 0.083993 8 1 0 -0.752315 0.674036 1.166404 9 6 0 2.169993 -0.365101 0.833306 10 8 0 1.981421 -0.957630 1.868300 11 8 0 2.345587 -1.014219 -0.367476 12 6 0 -2.036280 0.411500 -0.583101 13 8 0 -2.311329 0.386522 -1.761599 14 8 0 -2.938449 0.024956 0.384409 15 6 0 -4.231604 -0.451006 -0.075552 16 1 0 -4.565734 0.112459 -0.954367 17 1 0 -4.135193 -1.515663 -0.308392 18 1 0 -4.879090 -0.279100 0.790748 19 6 0 2.222774 -2.462723 -0.359734 20 1 0 2.606291 -2.884306 0.576387 21 1 0 1.164948 -2.707692 -0.495649 22 1 0 2.825930 -2.766184 -1.221871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094156 0.000000 3 C 1.335647 2.134576 0.000000 4 H 2.119512 2.488255 1.097698 0.000000 5 C 2.489592 3.490913 1.470887 2.166217 0.000000 6 H 3.243137 4.178345 2.176622 2.591781 1.100409 7 C 3.188715 4.222877 2.473752 3.217101 1.337898 8 H 3.169875 4.103459 2.772070 3.534153 2.147943 9 C 1.484184 2.163724 2.492290 3.488896 3.011340 10 O 2.426004 2.877957 3.432655 4.394138 3.856462 11 O 2.330593 3.021738 3.041479 4.036665 3.235167 12 C 4.593679 5.655742 3.830439 4.485264 2.449754 13 O 5.278117 6.347559 4.415718 4.984180 2.945413 14 O 5.393669 6.412037 4.783511 5.448028 3.573396 15 C 6.789717 7.828637 6.145074 6.777834 4.837330 16 H 7.154417 8.204301 6.346205 6.867650 4.953214 17 H 7.046021 8.104888 6.545339 7.296031 5.237371 18 H 7.353038 8.340890 6.738267 7.322586 5.535516 19 C 3.692859 4.323226 4.415951 5.451031 4.364569 20 H 3.987610 4.445736 4.927112 5.955277 5.052804 21 H 4.135074 4.941668 4.615056 5.690250 4.219197 22 H 4.306889 4.844358 4.986842 5.944986 4.958563 6 7 8 9 10 6 H 0.000000 7 C 2.132548 0.000000 8 H 3.127517 1.095663 0.000000 9 C 3.778727 3.281998 3.119398 0.000000 10 O 4.742585 3.753961 3.260108 1.207419 0.000000 11 O 3.647071 3.670102 3.847076 1.376251 2.265947 12 C 2.694516 1.477536 2.185922 4.505779 4.901612 13 O 2.709468 2.434722 3.329622 5.232658 5.780191 14 O 4.014835 2.317876 2.410810 5.142940 5.231877 15 C 5.070416 3.679710 3.861817 6.466363 6.529695 16 H 4.970426 3.983431 4.399454 6.985260 7.209561 17 H 5.439401 4.110526 4.291114 6.510194 6.516314 18 H 5.889150 4.298467 4.252042 7.049736 6.977688 19 C 4.726967 4.491894 4.584704 2.413742 2.699573 20 H 5.572324 5.063847 4.928504 2.569583 2.402412 21 H 4.552086 4.091512 4.227813 2.874712 3.052474 22 H 5.118169 5.270619 5.508431 3.227879 3.678752 11 12 13 14 15 11 O 0.000000 12 C 4.613017 0.000000 13 O 5.058905 1.210427 0.000000 14 O 5.437487 1.378188 2.264809 0.000000 15 C 6.607713 2.412669 2.689175 1.452706 0.000000 16 H 7.027105 2.573986 2.410202 2.109036 1.096107 17 H 6.500419 2.862666 3.009418 2.070187 1.094076 18 H 7.353764 3.232021 3.681158 2.005903 1.095110 19 C 1.453722 5.143013 5.535477 5.777588 6.766591 20 H 2.110941 5.810354 6.351966 6.264568 7.287166 21 H 2.068379 4.470444 4.822995 5.007967 5.864459 22 H 2.007511 5.843525 6.051634 6.602928 7.515509 16 17 18 19 20 16 H 0.000000 17 H 1.803726 0.000000 18 H 1.815747 1.813995 0.000000 19 C 7.284846 6.428320 7.518529 0.000000 20 H 7.922231 6.935677 7.928681 1.095966 0.000000 21 H 6.403467 5.435760 6.639523 1.094293 1.804972 22 H 7.936928 7.131302 8.342874 1.095064 1.815469 21 22 21 H 0.000000 22 H 1.813748 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 -2.286160 1.370341 -0.367272 2 1 0 -3.214712 1.851419 -0.689040 3 6 0 -1.229060 2.062744 0.065242 4 1 0 -1.255727 3.159061 0.113372 5 6 0 0.036951 1.469611 0.522318 6 1 0 0.295535 1.680405 1.570935 7 6 0 0.839647 0.747920 -0.268134 8 1 0 0.617582 0.526101 -1.317877 9 6 0 -2.321092 -0.108670 -0.486065 10 8 0 -2.364891 -0.779197 -1.489229 11 8 0 -2.385839 -0.659550 0.773460 12 6 0 2.114629 0.202404 0.241715 13 8 0 2.562324 0.210373 1.366276 14 8 0 2.805612 -0.351821 -0.814115 15 6 0 4.088617 -0.962387 -0.511683 16 1 0 4.617828 -0.396686 0.263797 17 1 0 3.903952 -1.990665 -0.186806 18 1 0 4.611252 -0.925208 -1.473315 19 6 0 -2.437693 -2.109857 0.858480 20 1 0 -3.007385 -2.532056 0.022812 21 1 0 -1.407985 -2.480232 0.857771 22 1 0 -2.933021 -2.283210 1.819607 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4522712 0.4597202 0.4169878 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 406.0563147109 Hartrees. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\Reactant\jjb215_fw_reactant_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999923 0.003198 0.002057 0.011803 Ang= 1.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=907364. 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) = -0.223994956851 A.U. after 13 cycles NFock= 12 Conv=0.41D-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 -0.002476053 0.000236382 -0.000756718 2 1 0.000294172 -0.000090676 0.000043586 3 6 0.000161890 -0.001467908 0.000274208 4 1 -0.000043294 0.000294209 -0.000130598 5 6 0.000184497 0.000723668 0.000626189 6 1 0.000181070 -0.000345062 -0.000194246 7 6 0.000168682 0.000170923 0.000111332 8 1 0.000096623 -0.000166669 -0.000149551 9 6 0.003811647 0.000180123 0.000398311 10 8 -0.001480283 0.000081896 0.000003390 11 8 -0.000754286 0.000216958 -0.000199025 12 6 -0.000247694 0.000610856 0.000027966 13 8 0.000084312 -0.000116969 -0.000082355 14 8 0.000143900 -0.000207151 0.000048061 15 6 -0.000016463 -0.000084334 -0.000048963 16 1 0.000021621 0.000017332 0.000032037 17 1 -0.000029538 0.000000900 -0.000043834 18 1 0.000049209 -0.000009344 0.000008141 19 6 -0.000210357 -0.000035214 -0.000015814 20 1 0.000029898 0.000027250 0.000007291 21 1 0.000033832 -0.000101666 0.000036864 22 1 -0.000003385 0.000064494 0.000003730 ------------------------------------------------------------------- Cartesian Forces: Max 0.003811647 RMS 0.000659087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001062989 RMS 0.000326565 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= -5.38D-05 DEPred=-1.05D-04 R= 5.14D-01 TightC=F SS= 1.41D+00 RLast= 9.23D-02 DXNew= 5.0454D-01 2.7684D-01 Trust test= 5.14D-01 RLast= 9.23D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00817 0.00981 0.00992 0.01015 0.01159 Eigenvalues --- 0.01331 0.01658 0.01982 0.02018 0.02048 Eigenvalues --- 0.02073 0.02107 0.02638 0.02944 0.04071 Eigenvalues --- 0.10258 0.10261 0.10911 0.10912 0.15943 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.17705 Eigenvalues --- 0.22000 0.22000 0.22049 0.24951 0.24978 Eigenvalues --- 0.24999 0.25000 0.25000 0.25030 0.33641 Eigenvalues --- 0.33952 0.34102 0.34124 0.34163 0.34215 Eigenvalues --- 0.34228 0.34231 0.34308 0.34331 0.34372 Eigenvalues --- 0.34899 0.36259 0.37767 0.37903 0.49440 Eigenvalues --- 0.49782 0.57738 0.59091 0.99753 1.01195 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.54932814D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.67862 0.32138 Iteration 1 RMS(Cart)= 0.03168293 RMS(Int)= 0.00054211 Iteration 2 RMS(Cart)= 0.00064669 RMS(Int)= 0.00006874 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00006874 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06766 0.00023 0.00000 0.00045 0.00046 2.06811 R2 2.52401 -0.00106 -0.00028 -0.00028 -0.00056 2.52345 R3 2.80470 -0.00056 -0.00010 -0.00078 -0.00088 2.80382 R4 2.07435 0.00029 0.00000 0.00058 0.00058 2.07493 R5 2.77957 -0.00087 -0.00036 -0.00045 -0.00080 2.77877 R6 2.07947 0.00013 0.00000 0.00026 0.00026 2.07973 R7 2.52826 -0.00034 -0.00008 -0.00014 -0.00022 2.52804 R8 2.07050 -0.00012 0.00000 -0.00024 -0.00024 2.07026 R9 2.79214 -0.00004 -0.00025 0.00078 0.00053 2.79266 R10 2.28169 0.00019 0.00000 0.00013 0.00013 2.28182 R11 2.60074 -0.00005 0.00003 -0.00019 -0.00015 2.60058 R12 2.74714 0.00006 -0.00002 0.00018 0.00016 2.74730 R13 2.28738 0.00006 0.00000 0.00003 0.00003 2.28741 R14 2.60440 -0.00003 -0.00001 0.00000 -0.00001 2.60438 R15 2.74522 0.00002 -0.00005 0.00021 0.00016 2.74537 R16 2.07134 -0.00002 0.00007 -0.00028 -0.00021 2.07113 R17 2.06750 0.00001 0.00007 -0.00024 -0.00016 2.06734 R18 2.06946 -0.00002 0.00006 -0.00026 -0.00020 2.06926 R19 2.07108 0.00001 0.00004 -0.00012 -0.00008 2.07099 R20 2.06791 -0.00001 0.00007 -0.00025 -0.00019 2.06773 R21 2.06937 -0.00002 0.00003 -0.00015 -0.00012 2.06925 A1 2.14000 -0.00013 0.00146 -0.00515 -0.00369 2.13631 A2 1.97647 -0.00047 0.00144 -0.00654 -0.00510 1.97136 A3 2.16656 0.00060 -0.00289 0.01168 0.00879 2.17535 A4 2.10915 -0.00010 0.00169 -0.00592 -0.00423 2.10492 A5 2.18071 0.00048 -0.00341 0.01305 0.00965 2.19035 A6 1.99328 -0.00037 0.00171 -0.00712 -0.00541 1.98787 A7 2.00549 -0.00007 0.00066 -0.00254 -0.00187 2.00362 A8 2.15355 0.00010 -0.00127 0.00459 0.00333 2.15688 A9 2.12393 -0.00002 0.00068 -0.00237 -0.00169 2.12224 A10 2.15755 0.00010 -0.00027 0.00117 0.00090 2.15846 A11 2.10948 -0.00023 0.00053 -0.00250 -0.00197 2.10751 A12 2.01612 0.00013 -0.00025 0.00126 0.00101 2.01714 A13 2.24050 -0.00003 0.00053 -0.00050 -0.00033 2.24017 A14 1.90365 0.00000 -0.00036 0.00268 0.00195 1.90560 A15 2.13693 0.00013 0.00044 0.00034 0.00041 2.13734 A16 2.04265 -0.00010 0.00032 -0.00135 -0.00104 2.04161 A17 2.26181 -0.00007 0.00010 -0.00047 -0.00038 2.26143 A18 1.89310 0.00002 -0.00035 0.00128 0.00093 1.89404 A19 2.12817 0.00005 0.00028 -0.00075 -0.00047 2.12770 A20 2.04017 -0.00010 0.00010 -0.00061 -0.00051 2.03966 A21 1.93562 -0.00005 0.00001 -0.00028 -0.00026 1.93535 A22 1.88364 0.00008 -0.00005 0.00054 0.00049 1.88414 A23 1.79714 -0.00006 -0.00003 -0.00019 -0.00021 1.79692 A24 1.93528 -0.00001 0.00002 -0.00007 -0.00005 1.93523 A25 1.95337 0.00002 0.00003 -0.00003 -0.00001 1.95337 A26 1.95326 0.00001 0.00001 0.00004 0.00005 1.95331 A27 1.93721 -0.00008 0.00007 -0.00058 -0.00051 1.93670 A28 1.87975 0.00021 -0.00008 0.00121 0.00113 1.88088 A29 1.79815 -0.00012 -0.00002 -0.00047 -0.00049 1.79766 A30 1.93719 -0.00003 0.00000 -0.00007 -0.00006 1.93713 A31 1.95317 0.00002 0.00005 -0.00023 -0.00018 1.95300 A32 1.95263 0.00000 -0.00003 0.00015 0.00013 1.95275 D1 -0.00041 -0.00003 -0.00069 0.00145 0.00077 0.00035 D2 3.12994 -0.00004 -0.00132 0.00341 0.00209 3.13203 D3 3.12080 0.00002 0.00004 0.00060 0.00065 3.12144 D4 -0.03203 0.00001 -0.00059 0.00256 0.00197 -0.03007 D5 1.17774 0.00096 0.00382 0.03726 0.04107 1.21881 D6 -1.89455 -0.00080 -0.01082 -0.00406 -0.01488 -1.90942 D7 -1.94517 0.00091 0.00315 0.03804 0.04119 -1.90399 D8 1.26573 -0.00084 -0.01150 -0.00327 -0.01476 1.25097 D9 -2.06500 0.00008 0.00321 -0.00959 -0.00638 -2.07138 D10 1.09854 -0.00016 -0.00388 0.00708 0.00321 1.10175 D11 1.06602 0.00007 0.00261 -0.00775 -0.00514 1.06088 D12 -2.05363 -0.00016 -0.00447 0.00892 0.00445 -2.04918 D13 -0.01428 -0.00014 0.00632 -0.02465 -0.01833 -0.03261 D14 3.11798 0.00004 0.01109 -0.03490 -0.02381 3.09417 D15 -3.13248 -0.00039 -0.00123 -0.00689 -0.00812 -3.14059 D16 -0.00022 -0.00021 0.00354 -0.01714 -0.01360 -0.01381 D17 0.10969 -0.00005 0.00557 -0.02220 -0.01662 0.09306 D18 -3.01684 -0.00047 0.00059 -0.02689 -0.02630 -3.04313 D19 -3.04052 0.00012 0.00998 -0.03165 -0.02168 -3.06220 D20 0.11614 -0.00031 0.00500 -0.03635 -0.03135 0.08479 D21 3.13418 0.00081 0.01236 0.00007 0.01244 -3.13656 D22 0.05697 -0.00082 -0.00124 -0.03825 -0.03951 0.01745 D23 -0.60916 -0.00008 0.00134 -0.00745 -0.00612 -0.61527 D24 1.51468 -0.00003 0.00133 -0.00711 -0.00577 1.50891 D25 -2.70239 0.00000 0.00126 -0.00664 -0.00538 -2.70777 D26 -3.12752 0.00019 0.00398 -0.00386 0.00012 -3.12740 D27 0.02776 -0.00020 -0.00054 -0.00813 -0.00867 0.01909 D28 -0.63880 -0.00007 0.00169 -0.00931 -0.00762 -0.64643 D29 1.48423 -0.00005 0.00169 -0.00922 -0.00753 1.47669 D30 -2.73092 -0.00003 0.00167 -0.00904 -0.00737 -2.73828 Item Value Threshold Converged? Maximum Force 0.001063 0.000450 NO RMS Force 0.000327 0.000300 NO Maximum Displacement 0.114047 0.001800 NO RMS Displacement 0.031695 0.001200 NO Predicted change in Energy=-9.632979D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.347759 1.092779 0.617649 2 1 0 3.270727 1.497524 1.044283 3 6 0 1.452837 1.860036 -0.009719 4 1 0 1.620406 2.939757 -0.118065 5 6 0 0.199416 1.387912 -0.616589 6 1 0 0.120436 1.554530 -1.701580 7 6 0 -0.796643 0.830680 0.081282 8 1 0 -0.754855 0.650051 1.161015 9 6 0 2.201167 -0.367451 0.835970 10 8 0 1.989610 -0.952806 1.870683 11 8 0 2.362351 -1.022431 -0.363557 12 6 0 -2.054657 0.432186 -0.583953 13 8 0 -2.343593 0.446873 -1.759315 14 8 0 -2.944408 0.008940 0.379681 15 6 0 -4.245018 -0.445055 -0.081729 16 1 0 -4.592482 0.159382 -0.927383 17 1 0 -4.153414 -1.497429 -0.366210 18 1 0 -4.878403 -0.314165 0.801858 19 6 0 2.244857 -2.471361 -0.344765 20 1 0 2.648807 -2.885483 0.586027 21 1 0 1.185792 -2.721956 -0.458103 22 1 0 2.832275 -2.777420 -1.216712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094397 0.000000 3 C 1.335350 2.132383 0.000000 4 H 2.116989 2.480856 1.098005 0.000000 5 C 2.495160 3.493345 1.470462 2.162397 0.000000 6 H 3.248539 4.179395 2.175091 2.583850 1.100548 7 C 3.200570 4.232676 2.475483 3.214042 1.337783 8 H 3.180797 4.115477 2.776435 3.538455 2.148243 9 C 1.483719 2.159973 2.497376 3.490714 3.032859 10 O 2.425444 2.885882 3.425802 4.386738 3.856200 11 O 2.331757 3.026108 3.043194 4.038524 3.248394 12 C 4.611019 5.669727 3.830276 4.473371 2.448535 13 O 5.298673 6.362752 4.412596 4.962002 2.942494 14 O 5.407251 6.425378 4.786852 5.447473 3.574597 15 C 6.805789 7.843974 6.146884 6.772109 4.837234 16 H 7.171143 8.216334 6.346669 6.854593 4.956628 17 H 7.066993 8.128782 6.544441 7.286095 5.228289 18 H 7.364159 8.351605 6.743175 7.325898 5.540153 19 C 3.693226 4.328268 4.415943 5.451745 4.376266 20 H 3.989761 4.450565 4.930031 5.957077 5.070276 21 H 4.130328 4.940458 4.611617 5.688542 4.229547 22 H 4.310229 4.855871 4.986550 5.946575 4.964079 6 7 8 9 10 6 H 0.000000 7 C 2.131570 0.000000 8 H 3.127086 1.095535 0.000000 9 C 3.802974 3.315409 3.143093 0.000000 10 O 4.747801 3.761115 3.256512 1.207488 0.000000 11 O 3.668408 3.689328 3.852076 1.376170 2.266189 12 C 2.690684 1.477814 2.186747 4.557153 4.929456 13 O 2.702162 2.434781 3.330720 5.296553 5.823456 14 O 4.014195 2.318878 2.411565 5.179461 5.243337 15 C 5.067489 3.680402 3.863276 6.511643 6.552886 16 H 4.975682 3.984525 4.396537 7.038511 7.238099 17 H 5.418806 4.109532 4.300498 6.565271 6.560263 18 H 5.894710 4.300077 4.249982 7.079853 6.979961 19 C 4.749938 4.509514 4.583543 2.412982 2.698031 20 H 5.598171 5.092716 4.941207 2.569696 2.412493 21 H 4.579253 4.103926 4.214035 2.872161 3.033028 22 H 5.133708 5.279415 5.501695 3.227964 3.683926 11 12 13 14 15 11 O 0.000000 12 C 4.655582 0.000000 13 O 5.123758 1.210445 0.000000 14 O 5.456906 1.378181 2.264524 0.000000 15 C 6.638532 2.412356 2.687982 1.452789 0.000000 16 H 7.077024 2.575446 2.415008 2.108837 1.095996 17 H 6.533055 2.859302 2.999417 2.070555 1.093989 18 H 7.368062 3.232808 3.682940 2.005733 1.095005 19 C 1.453807 5.193613 5.618800 5.796999 6.803938 20 H 2.110623 5.873529 6.444321 6.301136 7.343459 21 H 2.069207 4.523821 4.918454 5.021776 5.900816 22 H 2.007160 5.880822 6.122099 6.609262 7.537651 16 17 18 19 20 16 H 0.000000 17 H 1.803530 0.000000 18 H 1.815564 1.813865 0.000000 19 C 7.349113 6.472007 7.530543 0.000000 20 H 7.999867 7.007399 7.957207 1.095923 0.000000 21 H 6.473854 5.478597 6.645255 1.094195 1.804816 22 H 7.989714 7.152732 8.342470 1.094999 1.815271 21 22 21 H 0.000000 22 H 1.813690 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 -2.284080 1.374857 -0.375267 2 1 0 -3.204843 1.869909 -0.699031 3 6 0 -1.215416 2.055962 0.045699 4 1 0 -1.229920 3.153330 0.080172 5 6 0 0.048807 1.462214 0.505547 6 1 0 0.314218 1.691958 1.548610 7 6 0 0.848878 0.728063 -0.275845 8 1 0 0.619011 0.479809 -1.317828 9 6 0 -2.353999 -0.103429 -0.481123 10 8 0 -2.378432 -0.782810 -1.479058 11 8 0 -2.407581 -0.645243 0.782764 12 6 0 2.135683 0.210540 0.234288 13 8 0 2.602142 0.268041 1.349764 14 8 0 2.807032 -0.395363 -0.805690 15 6 0 4.097298 -0.987730 -0.497611 16 1 0 4.642914 -0.378280 0.231827 17 1 0 3.921731 -1.995600 -0.110071 18 1 0 4.597964 -1.005698 -1.471287 19 6 0 -2.473838 -2.094496 0.876733 20 1 0 -3.064516 -2.514153 0.054520 21 1 0 -1.449017 -2.477470 0.858372 22 1 0 -2.952824 -2.256686 1.847964 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4582522 0.4550750 0.4128355 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 405.5740256118 Hartrees. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\Reactant\jjb215_fw_reactant_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.007208 -0.000587 0.002144 Ang= 0.86 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=907364. 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) = -0.224030731697 A.U. after 13 cycles NFock= 12 Conv=0.31D-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 -0.000210673 -0.000048305 -0.000320962 2 1 0.000410322 0.000259745 0.000042522 3 6 0.000125021 -0.001887482 0.000330879 4 1 -0.000022423 0.000486703 -0.000073123 5 6 0.000288278 0.000758199 0.000574686 6 1 0.000150125 -0.000307566 -0.000278359 7 6 -0.000142359 0.000685285 0.000245907 8 1 0.000090817 -0.000130474 -0.000129144 9 6 -0.002634150 0.000699914 -0.000737588 10 8 0.000810202 -0.000085005 0.000224171 11 8 0.000808909 0.000126604 0.000175261 12 6 0.000372481 -0.000882205 0.000043991 13 8 -0.000061632 0.000316120 -0.000134122 14 8 0.000061925 0.000168349 0.000089681 15 6 0.000024372 -0.000056635 -0.000030114 16 1 0.000023144 0.000020592 0.000001355 17 1 -0.000022257 -0.000042017 -0.000068012 18 1 0.000028202 -0.000004078 0.000058369 19 6 -0.000014025 -0.000048626 -0.000031488 20 1 -0.000054678 -0.000003115 -0.000016688 21 1 -0.000028642 -0.000047840 0.000080703 22 1 -0.000002959 0.000021836 -0.000047925 ------------------------------------------------------------------- Cartesian Forces: Max 0.002634150 RMS 0.000501475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001413471 RMS 0.000349458 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= -3.58D-05 DEPred=-9.63D-05 R= 3.71D-01 Trust test= 3.71D-01 RLast= 9.93D-02 DXMaxT set to 3.00D-01 ITU= 0 1 0 Eigenvalues --- 0.00607 0.00982 0.00991 0.01009 0.01163 Eigenvalues --- 0.01336 0.01904 0.01983 0.02047 0.02074 Eigenvalues --- 0.02106 0.02491 0.02859 0.03049 0.04793 Eigenvalues --- 0.10260 0.10263 0.10909 0.10912 0.15884 Eigenvalues --- 0.15996 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16061 0.19075 Eigenvalues --- 0.22001 0.22048 0.22222 0.24950 0.24999 Eigenvalues --- 0.25000 0.25000 0.25004 0.25060 0.33649 Eigenvalues --- 0.33979 0.34101 0.34125 0.34164 0.34214 Eigenvalues --- 0.34227 0.34251 0.34307 0.34330 0.34518 Eigenvalues --- 0.34923 0.37141 0.37781 0.37903 0.49443 Eigenvalues --- 0.49783 0.57738 0.60272 0.99763 1.01194 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.48776656D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.59538 0.34292 0.06171 Iteration 1 RMS(Cart)= 0.02018697 RMS(Int)= 0.00008193 Iteration 2 RMS(Cart)= 0.00015126 RMS(Int)= 0.00001695 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001695 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06811 0.00046 -0.00018 0.00103 0.00084 2.06895 R2 2.52345 -0.00141 0.00017 -0.00179 -0.00162 2.52183 R3 2.80382 -0.00060 0.00034 -0.00156 -0.00122 2.80260 R4 2.07493 0.00048 -0.00023 0.00115 0.00092 2.07585 R5 2.77877 -0.00102 0.00026 -0.00220 -0.00195 2.77682 R6 2.07973 0.00022 -0.00011 0.00052 0.00042 2.08015 R7 2.52804 -0.00027 0.00007 -0.00042 -0.00035 2.52769 R8 2.07026 -0.00010 0.00010 -0.00032 -0.00022 2.07004 R9 2.79266 -0.00022 -0.00026 -0.00009 -0.00035 2.79231 R10 2.28182 0.00009 -0.00005 0.00013 0.00008 2.28190 R11 2.60058 -0.00008 0.00007 -0.00017 -0.00010 2.60048 R12 2.74730 0.00009 -0.00007 0.00022 0.00015 2.74745 R13 2.28741 0.00015 -0.00001 0.00010 0.00009 2.28750 R14 2.60438 -0.00007 0.00000 -0.00009 -0.00008 2.60430 R15 2.74537 -0.00001 -0.00007 0.00007 0.00000 2.74537 R16 2.07113 0.00000 0.00010 -0.00011 -0.00001 2.07112 R17 2.06734 0.00006 0.00008 0.00001 0.00009 2.06743 R18 2.06926 0.00003 0.00009 -0.00006 0.00004 2.06929 R19 2.07099 -0.00003 0.00004 -0.00009 -0.00005 2.07094 R20 2.06773 0.00003 0.00009 -0.00005 0.00004 2.06777 R21 2.06925 0.00003 0.00006 -0.00002 0.00004 2.06929 A1 2.13631 0.00043 0.00177 -0.00090 0.00087 2.13719 A2 1.97136 0.00067 0.00234 -0.00098 0.00136 1.97273 A3 2.17535 -0.00110 -0.00411 0.00188 -0.00224 2.17311 A4 2.10492 0.00051 0.00204 -0.00074 0.00130 2.10622 A5 2.19035 -0.00083 -0.00456 0.00293 -0.00162 2.18873 A6 1.98787 0.00031 0.00252 -0.00219 0.00033 1.98820 A7 2.00362 0.00020 0.00088 -0.00034 0.00052 2.00414 A8 2.15688 -0.00042 -0.00159 0.00074 -0.00087 2.15601 A9 2.12224 0.00023 0.00081 -0.00011 0.00068 2.12292 A10 2.15846 -0.00002 -0.00042 0.00046 0.00002 2.15848 A11 2.10751 -0.00001 0.00090 -0.00108 -0.00020 2.10731 A12 2.01714 0.00004 -0.00046 0.00073 0.00026 2.01739 A13 2.24017 0.00004 0.00024 -0.00043 -0.00011 2.24006 A14 1.90560 -0.00013 -0.00086 0.00032 -0.00045 1.90514 A15 2.13734 0.00008 -0.00008 0.00008 0.00008 2.13742 A16 2.04161 0.00003 0.00048 -0.00048 0.00000 2.04161 A17 2.26143 -0.00004 0.00017 -0.00032 -0.00014 2.26129 A18 1.89404 -0.00012 -0.00044 0.00020 -0.00024 1.89380 A19 2.12770 0.00016 0.00024 0.00012 0.00037 2.12807 A20 2.03966 -0.00007 0.00023 -0.00044 -0.00021 2.03944 A21 1.93535 -0.00005 0.00011 -0.00036 -0.00025 1.93510 A22 1.88414 0.00008 -0.00021 0.00058 0.00038 1.88451 A23 1.79692 -0.00007 0.00008 -0.00040 -0.00032 1.79660 A24 1.93523 -0.00002 0.00003 -0.00009 -0.00006 1.93517 A25 1.95337 0.00004 0.00001 0.00013 0.00013 1.95350 A26 1.95331 0.00002 -0.00002 0.00013 0.00012 1.95343 A27 1.93670 0.00002 0.00022 -0.00027 -0.00005 1.93666 A28 1.88088 0.00005 -0.00047 0.00086 0.00039 1.88127 A29 1.79766 -0.00004 0.00019 -0.00041 -0.00021 1.79745 A30 1.93713 -0.00008 0.00003 -0.00040 -0.00037 1.93675 A31 1.95300 0.00004 0.00008 0.00007 0.00015 1.95315 A32 1.95275 0.00002 -0.00006 0.00018 0.00012 1.95287 D1 0.00035 -0.00008 -0.00044 -0.00128 -0.00172 -0.00137 D2 3.13203 -0.00007 -0.00110 -0.00043 -0.00152 3.13050 D3 3.12144 -0.00009 -0.00025 -0.00132 -0.00157 3.11987 D4 -0.03007 -0.00008 -0.00091 -0.00047 -0.00138 -0.03144 D5 1.21881 -0.00050 -0.01589 0.00709 -0.00879 1.21002 D6 -1.90942 0.00054 0.00394 0.00975 0.01369 -1.89574 D7 -1.90399 -0.00049 -0.01606 0.00713 -0.00893 -1.91291 D8 1.25097 0.00055 0.00377 0.00978 0.01355 1.26452 D9 -2.07138 0.00019 0.00320 0.00046 0.00365 -2.06773 D10 1.10175 -0.00034 -0.00204 -0.00985 -0.01189 1.08985 D11 1.06088 0.00020 0.00258 0.00126 0.00384 1.06472 D12 -2.04918 -0.00033 -0.00266 -0.00904 -0.01170 -2.06089 D13 -0.03261 0.00019 0.00863 -0.00566 0.00297 -0.02963 D14 3.09417 0.00063 0.01176 0.00441 0.01617 3.11035 D15 -3.14059 -0.00038 0.00305 -0.01664 -0.01359 3.12900 D16 -0.01381 0.00007 0.00618 -0.00657 -0.00039 -0.01420 D17 0.09306 -0.00043 0.00780 -0.02501 -0.01721 0.07586 D18 -3.04313 -0.00028 0.01076 -0.02656 -0.01580 -3.05894 D19 -3.06220 -0.00002 0.01069 -0.01572 -0.00503 -3.06723 D20 0.08479 0.00014 0.01365 -0.01727 -0.00362 0.08117 D21 -3.13656 -0.00043 -0.00266 -0.00635 -0.00902 3.13761 D22 0.01745 0.00054 0.01575 -0.00388 0.01187 0.02932 D23 -0.61527 -0.00002 0.00273 -0.00597 -0.00324 -0.61851 D24 1.50891 -0.00008 0.00259 -0.00607 -0.00347 1.50543 D25 -2.70777 -0.00005 0.00242 -0.00569 -0.00327 -2.71104 D26 -3.12740 -0.00005 0.00072 -0.00094 -0.00023 -3.12762 D27 0.01909 0.00009 0.00340 -0.00235 0.00105 0.02015 D28 -0.64643 -0.00006 0.00341 -0.00715 -0.00374 -0.65017 D29 1.47669 -0.00006 0.00337 -0.00710 -0.00373 1.47296 D30 -2.73828 -0.00004 0.00330 -0.00689 -0.00359 -2.74188 Item Value Threshold Converged? Maximum Force 0.001413 0.000450 NO RMS Force 0.000349 0.000300 NO Maximum Displacement 0.070980 0.001800 NO RMS Displacement 0.020237 0.001200 NO Predicted change in Energy=-4.220525D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.345711 1.091931 0.613438 2 1 0 3.274772 1.486148 1.037844 3 6 0 1.459016 1.867679 -0.013347 4 1 0 1.636912 2.946045 -0.123625 5 6 0 0.201235 1.406611 -0.617196 6 1 0 0.123276 1.568495 -1.703200 7 6 0 -0.792994 0.848285 0.082053 8 1 0 -0.746684 0.661335 1.160406 9 6 0 2.179924 -0.365354 0.833312 10 8 0 1.970418 -0.947478 1.870312 11 8 0 2.347820 -1.024511 -0.362938 12 6 0 -2.048590 0.442157 -0.582718 13 8 0 -2.341968 0.465988 -1.756880 14 8 0 -2.930078 0.000046 0.379976 15 6 0 -4.227233 -0.463761 -0.081389 16 1 0 -4.585716 0.147410 -0.917545 17 1 0 -4.124613 -1.511244 -0.379994 18 1 0 -4.857787 -0.351726 0.806826 19 6 0 2.225094 -2.473037 -0.340657 20 1 0 2.623570 -2.885946 0.592997 21 1 0 1.165688 -2.720610 -0.457601 22 1 0 2.815193 -2.783371 -1.209302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094843 0.000000 3 C 1.334494 2.132496 0.000000 4 H 2.117404 2.482518 1.098491 0.000000 5 C 2.492441 3.491720 1.469431 2.162091 0.000000 6 H 3.245481 4.177563 2.174699 2.585304 1.100768 7 C 3.192679 4.226952 2.473825 3.216729 1.337598 8 H 3.169778 4.106999 2.774540 3.542622 2.147989 9 C 1.483074 2.160691 2.494589 3.489406 3.026391 10 O 2.424823 2.883900 3.425611 4.387088 3.854795 11 O 2.330803 3.020735 3.045809 4.040790 3.253126 12 C 4.600314 5.661654 3.828785 4.479191 2.448076 13 O 5.290043 6.356019 4.410456 4.964846 2.941349 14 O 5.392649 6.414160 4.786115 5.458014 3.574618 15 C 6.790181 7.831661 6.146029 6.783566 4.837015 16 H 7.161056 8.209935 6.349463 6.869045 4.958901 17 H 7.044752 8.108362 6.536701 7.288918 5.223324 18 H 7.349282 8.340844 6.745402 7.343171 5.541958 19 C 3.692404 4.321717 4.419935 5.455228 4.384535 20 H 3.987622 4.442652 4.931611 5.958117 5.075265 21 H 4.132196 4.937753 4.619069 5.696014 4.241414 22 H 4.308220 4.846615 4.990170 5.949223 4.973863 6 7 8 9 10 6 H 0.000000 7 C 2.131990 0.000000 8 H 3.127301 1.095418 0.000000 9 C 3.795190 3.297810 3.118672 0.000000 10 O 4.744686 3.749544 3.236493 1.207531 0.000000 11 O 3.669956 3.683761 3.839089 1.376114 2.266224 12 C 2.690933 1.477628 2.186660 4.531837 4.909264 13 O 2.701079 2.434574 3.330714 5.277095 5.809569 14 O 4.015299 2.318490 2.411137 5.143068 5.209008 15 C 5.068260 3.679970 3.862916 6.472869 6.515674 16 H 4.981099 3.984366 4.395472 7.007305 7.207901 17 H 5.411121 4.108596 4.301551 6.521685 6.521589 18 H 5.899023 4.299752 4.248822 7.037775 6.936160 19 C 4.754802 4.507629 4.572630 2.413001 2.698254 20 H 5.600539 5.087087 4.925826 2.570595 2.411596 21 H 4.586345 4.106662 4.208641 2.870951 3.034925 22 H 5.140923 5.279729 5.492584 3.228412 3.683500 11 12 13 14 15 11 O 0.000000 12 C 4.639810 0.000000 13 O 5.114565 1.210494 0.000000 14 O 5.427508 1.378137 2.264758 0.000000 15 C 6.604925 2.412157 2.688109 1.452786 0.000000 16 H 7.053716 2.576042 2.416688 2.108653 1.095991 17 H 6.490731 2.857752 2.997180 2.070862 1.094037 18 H 7.330877 3.233059 3.683828 2.005495 1.095023 19 C 1.453886 5.178932 5.612630 5.762921 6.762909 20 H 2.110637 5.855566 6.435367 6.262374 7.297621 21 H 2.069576 4.511135 4.913877 4.987865 5.858200 22 H 2.007077 5.869670 6.120007 6.578857 7.499903 16 17 18 19 20 16 H 0.000000 17 H 1.803527 0.000000 18 H 1.815658 1.813992 0.000000 19 C 7.320293 6.422257 7.482238 0.000000 20 H 7.965977 6.955178 7.901816 1.095896 0.000000 21 H 6.443271 5.427327 6.594895 1.094217 1.804581 22 H 7.965429 7.104011 8.297728 1.095019 1.815358 21 22 21 H 0.000000 22 H 1.813797 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 -2.285587 1.366012 -0.378549 2 1 0 -3.214111 1.848295 -0.700928 3 6 0 -1.224505 2.060761 0.036544 4 1 0 -1.250269 3.158532 0.066860 5 6 0 0.045948 1.481838 0.494829 6 1 0 0.310518 1.714735 1.537639 7 6 0 0.844107 0.742233 -0.283050 8 1 0 0.608692 0.480887 -1.320460 9 6 0 -2.334908 -0.112864 -0.478563 10 8 0 -2.361324 -0.795955 -1.473962 11 8 0 -2.394414 -0.649344 0.787272 12 6 0 2.128567 0.222562 0.230260 13 8 0 2.601152 0.296766 1.342219 14 8 0 2.789525 -0.407270 -0.802071 15 6 0 4.076152 -1.005175 -0.489517 16 1 0 4.631794 -0.385554 0.223596 17 1 0 3.894082 -2.003105 -0.079758 18 1 0 4.570251 -1.047974 -1.465791 19 6 0 -2.454243 -2.098556 0.887218 20 1 0 -3.040026 -2.524419 0.064730 21 1 0 -1.427724 -2.477225 0.873906 22 1 0 -2.935904 -2.258616 1.857502 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4494001 0.4590817 0.4150508 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 405.8617316929 Hartrees. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\Reactant\jjb215_fw_reactant_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003781 -0.000314 -0.000878 Ang= 0.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=907364. 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) = -0.224078784026 A.U. after 11 cycles NFock= 10 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 -0.000049377 -0.000078415 0.000066787 2 1 0.000245208 0.000067291 -0.000001259 3 6 -0.000148028 -0.000118450 0.000058136 4 1 0.000056108 0.000290159 -0.000067872 5 6 0.000277857 -0.000236676 -0.000059261 6 1 -0.000098611 0.000132736 -0.000105855 7 6 -0.000081243 -0.000130334 0.000119261 8 1 -0.000089479 0.000231359 0.000029776 9 6 -0.000169059 0.000046295 -0.000078527 10 8 -0.000080626 -0.000068008 0.000057307 11 8 0.000211983 0.000001061 0.000015965 12 6 0.000045243 -0.000325991 0.000057204 13 8 -0.000044505 0.000187656 -0.000057100 14 8 0.000033262 0.000094225 0.000016252 15 6 0.000024352 -0.000084575 -0.000022032 16 1 0.000014376 0.000020522 0.000006641 17 1 -0.000028249 -0.000012689 -0.000052449 18 1 0.000015080 -0.000012616 0.000045546 19 6 -0.000110379 -0.000009515 -0.000053092 20 1 -0.000011451 0.000015385 0.000003988 21 1 -0.000005272 -0.000040593 0.000054542 22 1 -0.000007190 0.000031172 -0.000033956 ------------------------------------------------------------------- Cartesian Forces: Max 0.000325991 RMS 0.000108757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000515106 RMS 0.000122921 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= -4.81D-05 DEPred=-4.22D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 4.70D-02 DXNew= 5.0454D-01 1.4090D-01 Trust test= 1.14D+00 RLast= 4.70D-02 DXMaxT set to 3.00D-01 ITU= 1 0 1 0 Eigenvalues --- 0.00430 0.00980 0.00988 0.01007 0.01155 Eigenvalues --- 0.01344 0.01964 0.01986 0.02046 0.02074 Eigenvalues --- 0.02106 0.02726 0.02940 0.02951 0.05233 Eigenvalues --- 0.10259 0.10262 0.10907 0.10913 0.15898 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16026 0.16068 0.20074 Eigenvalues --- 0.21991 0.22045 0.22076 0.24947 0.24995 Eigenvalues --- 0.25000 0.25000 0.25009 0.25037 0.33526 Eigenvalues --- 0.33754 0.34103 0.34125 0.34164 0.34217 Eigenvalues --- 0.34228 0.34258 0.34309 0.34331 0.34356 Eigenvalues --- 0.34915 0.36958 0.37768 0.37905 0.49437 Eigenvalues --- 0.49791 0.57749 0.61203 0.99738 1.01169 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-3.76340399D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.17583 -0.16034 -0.05450 0.03901 Iteration 1 RMS(Cart)= 0.02290909 RMS(Int)= 0.00024568 Iteration 2 RMS(Cart)= 0.00028358 RMS(Int)= 0.00000406 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000406 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06895 0.00023 0.00016 0.00100 0.00115 2.07011 R2 2.52183 0.00005 -0.00033 -0.00001 -0.00033 2.52149 R3 2.80260 0.00004 -0.00024 -0.00005 -0.00029 2.80231 R4 2.07585 0.00030 0.00017 0.00128 0.00145 2.07730 R5 2.77682 -0.00001 -0.00040 -0.00016 -0.00056 2.77626 R6 2.08015 0.00013 0.00008 0.00057 0.00064 2.08079 R7 2.52769 0.00017 -0.00007 0.00034 0.00027 2.52796 R8 2.07004 -0.00001 -0.00004 -0.00010 -0.00015 2.06989 R9 2.79231 -0.00001 -0.00008 0.00010 0.00001 2.79233 R10 2.28190 0.00010 0.00002 0.00014 0.00016 2.28206 R11 2.60048 0.00002 -0.00002 0.00001 -0.00001 2.60047 R12 2.74745 0.00001 0.00003 0.00010 0.00012 2.74757 R13 2.28750 0.00007 0.00002 0.00010 0.00012 2.28762 R14 2.60430 -0.00004 -0.00002 -0.00011 -0.00013 2.60417 R15 2.74537 0.00001 0.00000 0.00008 0.00008 2.74545 R16 2.07112 0.00000 0.00000 -0.00005 -0.00005 2.07107 R17 2.06743 0.00002 0.00002 0.00004 0.00007 2.06750 R18 2.06929 0.00003 0.00001 0.00005 0.00006 2.06936 R19 2.07094 -0.00001 -0.00001 -0.00006 -0.00007 2.07088 R20 2.06777 0.00001 0.00001 -0.00002 0.00000 2.06777 R21 2.06929 0.00001 0.00001 0.00003 0.00004 2.06932 A1 2.13719 0.00025 0.00027 0.00040 0.00068 2.13787 A2 1.97273 0.00026 0.00034 0.00041 0.00075 1.97348 A3 2.17311 -0.00051 -0.00061 -0.00081 -0.00142 2.17170 A4 2.10622 0.00027 0.00037 0.00040 0.00077 2.10699 A5 2.18873 -0.00052 -0.00055 -0.00037 -0.00092 2.18781 A6 1.98820 0.00024 0.00018 -0.00004 0.00014 1.98834 A7 2.00414 0.00011 0.00014 0.00022 0.00035 2.00449 A8 2.15601 -0.00014 -0.00026 0.00009 -0.00017 2.15585 A9 2.12292 0.00003 0.00018 -0.00033 -0.00016 2.12276 A10 2.15848 -0.00002 -0.00001 0.00011 0.00009 2.15857 A11 2.10731 0.00002 0.00000 -0.00038 -0.00039 2.10692 A12 2.01739 0.00000 0.00003 0.00027 0.00030 2.01769 A13 2.24006 0.00007 0.00004 0.00010 0.00011 2.24017 A14 1.90514 -0.00007 -0.00009 0.00006 -0.00005 1.90509 A15 2.13742 0.00000 0.00007 -0.00013 -0.00007 2.13734 A16 2.04161 0.00003 0.00002 -0.00014 -0.00012 2.04150 A17 2.26129 -0.00004 -0.00002 -0.00029 -0.00032 2.26098 A18 1.89380 -0.00002 -0.00007 0.00012 0.00005 1.89385 A19 2.12807 0.00006 0.00009 0.00014 0.00023 2.12831 A20 2.03944 -0.00001 -0.00003 -0.00021 -0.00024 2.03920 A21 1.93510 -0.00005 -0.00005 -0.00044 -0.00049 1.93461 A22 1.88451 0.00008 0.00007 0.00074 0.00081 1.88532 A23 1.79660 -0.00005 -0.00006 -0.00042 -0.00048 1.79612 A24 1.93517 -0.00002 -0.00001 -0.00016 -0.00016 1.93500 A25 1.95350 0.00003 0.00003 0.00017 0.00019 1.95370 A26 1.95343 0.00001 0.00002 0.00011 0.00013 1.95356 A27 1.93666 -0.00003 -0.00001 -0.00036 -0.00037 1.93629 A28 1.88127 0.00007 0.00008 0.00073 0.00080 1.88207 A29 1.79745 -0.00005 -0.00005 -0.00040 -0.00045 1.79700 A30 1.93675 -0.00004 -0.00007 -0.00043 -0.00050 1.93626 A31 1.95315 0.00004 0.00003 0.00027 0.00030 1.95344 A32 1.95287 0.00001 0.00002 0.00023 0.00025 1.95312 D1 -0.00137 -0.00004 -0.00037 -0.00152 -0.00190 -0.00326 D2 3.13050 -0.00006 -0.00040 -0.00231 -0.00270 3.12780 D3 3.11987 -0.00002 -0.00026 -0.00083 -0.00109 3.11878 D4 -0.03144 -0.00005 -0.00028 -0.00161 -0.00190 -0.03334 D5 1.21002 0.00009 -0.00045 0.00855 0.00810 1.21812 D6 -1.89574 -0.00001 0.00086 0.00763 0.00849 -1.88725 D7 -1.91291 0.00007 -0.00055 0.00791 0.00736 -1.90556 D8 1.26452 -0.00002 0.00076 0.00699 0.00774 1.27226 D9 -2.06773 -0.00004 0.00093 -0.00698 -0.00605 -2.07377 D10 1.08985 -0.00006 -0.00251 -0.00566 -0.00818 1.08168 D11 1.06472 -0.00006 0.00091 -0.00772 -0.00680 1.05792 D12 -2.06089 -0.00008 -0.00253 -0.00640 -0.00893 -2.06982 D13 -0.02963 0.00010 0.00101 -0.00013 0.00087 -0.02876 D14 3.11035 0.00011 0.00382 -0.00132 0.00250 3.11284 D15 3.12900 0.00008 -0.00266 0.00126 -0.00140 3.12760 D16 -0.01420 0.00008 0.00015 0.00007 0.00022 -0.01398 D17 0.07586 -0.00015 -0.00261 -0.02410 -0.02670 0.04915 D18 -3.05894 -0.00012 -0.00311 -0.01914 -0.02225 -3.08119 D19 -3.06723 -0.00015 -0.00001 -0.02520 -0.02521 -3.09243 D20 0.08117 -0.00012 -0.00052 -0.02024 -0.02075 0.06041 D21 3.13761 0.00013 0.00011 0.00158 0.00169 3.13930 D22 0.02932 0.00004 0.00132 0.00072 0.00205 0.03137 D23 -0.61851 -0.00004 -0.00050 -0.00737 -0.00787 -0.62638 D24 1.50543 -0.00006 -0.00054 -0.00765 -0.00819 1.49724 D25 -2.71104 -0.00004 -0.00051 -0.00728 -0.00778 -2.71882 D26 -3.12762 0.00001 0.00045 -0.00225 -0.00181 -3.12943 D27 0.02015 0.00003 -0.00001 0.00225 0.00224 0.02238 D28 -0.65017 -0.00006 -0.00057 -0.00860 -0.00917 -0.65934 D29 1.47296 -0.00006 -0.00057 -0.00859 -0.00916 1.46381 D30 -2.74188 -0.00004 -0.00054 -0.00834 -0.00889 -2.75076 Item Value Threshold Converged? Maximum Force 0.000515 0.000450 NO RMS Force 0.000123 0.000300 YES Maximum Displacement 0.098626 0.001800 NO RMS Displacement 0.022952 0.001200 NO Predicted change in Energy=-1.073654D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.347828 1.093043 0.608795 2 1 0 3.281429 1.481858 1.029782 3 6 0 1.465360 1.872425 -0.019070 4 1 0 1.649326 2.950148 -0.133269 5 6 0 0.204887 1.416212 -0.620264 6 1 0 0.123882 1.580714 -1.705998 7 6 0 -0.787870 0.856736 0.080428 8 1 0 -0.738343 0.666001 1.157897 9 6 0 2.170672 -0.362029 0.833361 10 8 0 1.951342 -0.938779 1.871429 11 8 0 2.341102 -1.026993 -0.359304 12 6 0 -2.045199 0.452853 -0.582450 13 8 0 -2.349918 0.502806 -1.752962 14 8 0 -2.914319 -0.018001 0.377758 15 6 0 -4.211736 -0.482026 -0.082787 16 1 0 -4.586250 0.150716 -0.895509 17 1 0 -4.102101 -1.518701 -0.414867 18 1 0 -4.832623 -0.403917 0.815849 19 6 0 2.206057 -2.474409 -0.332403 20 1 0 2.602110 -2.887429 0.602191 21 1 0 1.144604 -2.714149 -0.447062 22 1 0 2.792729 -2.791985 -1.200776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095453 0.000000 3 C 1.334317 2.133246 0.000000 4 H 2.118349 2.484416 1.099259 0.000000 5 C 2.491429 3.491714 1.469135 2.162528 0.000000 6 H 3.246848 4.179038 2.174944 2.583757 1.101108 7 C 3.188670 4.225073 2.473574 3.219932 1.337741 8 H 3.163595 4.103730 2.774350 3.547591 2.148106 9 C 1.482919 2.161545 2.493369 3.489511 3.023157 10 O 2.424819 2.887384 3.422431 4.385633 3.847677 11 O 2.330625 3.017964 3.047837 4.043179 3.255881 12 C 4.596477 5.659603 3.828395 4.481937 2.447934 13 O 5.291039 6.357222 4.408921 4.960528 2.940126 14 O 5.383121 6.407964 4.786729 5.467898 3.575257 15 C 6.781372 7.825737 6.146293 6.792231 4.837225 16 H 7.157677 8.208474 6.352512 6.877516 4.963087 17 H 7.033539 8.099807 6.530927 7.288951 5.215942 18 H 7.337754 8.333051 6.748585 7.359771 5.545430 19 C 3.692243 4.320187 4.420608 5.456685 4.384572 20 H 3.988591 4.442407 4.932989 5.960369 5.075668 21 H 4.130047 4.934932 4.617653 5.695390 4.239451 22 H 4.308819 4.845611 4.991498 5.951388 4.974217 6 7 8 9 10 6 H 0.000000 7 C 2.132312 0.000000 8 H 3.127623 1.095341 0.000000 9 C 3.796306 3.287137 3.102345 0.000000 10 O 4.741881 3.732939 3.212297 1.207614 0.000000 11 O 3.678285 3.678623 3.827677 1.376108 2.266245 12 C 2.690603 1.477635 2.186804 4.521297 4.891881 13 O 2.698848 2.434457 3.331202 5.279465 5.806480 14 O 4.016042 2.318481 2.410674 5.116940 5.172382 15 C 5.068264 3.679916 3.862864 6.448943 6.481598 16 H 4.988701 3.984797 4.391854 6.993418 7.182134 17 H 5.397437 4.107571 4.308292 6.499512 6.496740 18 H 5.904694 4.300013 4.245567 7.003442 6.886399 19 C 4.760907 4.497838 4.555509 2.412966 2.698131 20 H 5.606572 5.077694 4.908595 2.572397 2.414892 21 H 4.590494 4.094376 4.188890 2.867886 3.029548 22 H 5.147668 5.270231 5.476265 3.229451 3.685206 11 12 13 14 15 11 O 0.000000 12 C 4.634585 0.000000 13 O 5.127205 1.210556 0.000000 14 O 5.401923 1.378068 2.264896 0.000000 15 C 6.581272 2.411958 2.688074 1.452828 0.000000 16 H 7.047178 2.578028 2.420820 2.108323 1.095966 17 H 6.462177 2.854111 2.991175 2.071516 1.094072 18 H 7.295994 3.234041 3.685750 2.005179 1.095056 19 C 1.453951 5.167646 5.624829 5.723331 6.724579 20 H 2.110408 5.844514 6.446939 6.222136 7.258351 21 H 2.070218 4.497007 4.926039 4.942104 5.814245 22 H 2.006798 5.858058 6.132485 6.538895 7.459781 16 17 18 19 20 16 H 0.000000 17 H 1.803432 0.000000 18 H 1.815782 1.814130 0.000000 19 C 7.303684 6.380677 7.426199 0.000000 20 H 7.946443 6.917679 7.841475 1.095860 0.000000 21 H 6.422713 5.381268 6.531413 1.094214 1.804240 22 H 7.949969 7.055323 8.241094 1.095039 1.815526 21 22 21 H 0.000000 22 H 1.813962 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 -2.290223 1.358112 -0.385091 2 1 0 -3.224345 1.831298 -0.706852 3 6 0 -1.232871 2.062909 0.021932 4 1 0 -1.265271 3.161452 0.044841 5 6 0 0.041733 1.494771 0.481237 6 1 0 0.310828 1.741732 1.520004 7 6 0 0.837791 0.746382 -0.290616 8 1 0 0.597680 0.469995 -1.322957 9 6 0 -2.327307 -0.121612 -0.475023 10 8 0 -2.344287 -0.811914 -1.465743 11 8 0 -2.388076 -0.649712 0.794265 12 6 0 2.125278 0.235744 0.224196 13 8 0 2.613114 0.346802 1.326525 14 8 0 2.770239 -0.431279 -0.794714 15 6 0 4.058115 -1.024518 -0.478245 16 1 0 4.628743 -0.379301 0.199412 17 1 0 3.877464 -2.003458 -0.024335 18 1 0 4.535623 -1.110727 -1.459928 19 6 0 -2.434597 -2.098768 0.904017 20 1 0 -3.018884 -2.534964 0.085939 21 1 0 -1.405067 -2.469143 0.890020 22 1 0 -2.912202 -2.256180 1.876758 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4434049 0.4621385 0.4163995 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 406.0609057635 Hartrees. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\Reactant\jjb215_fw_reactant_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.005962 -0.000615 -0.000839 Ang= 0.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=907364. 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) = -0.224096997530 A.U. after 11 cycles NFock= 10 Conv=0.82D-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 0.000359608 0.000024950 0.000221260 2 1 -0.000069996 -0.000045550 -0.000080805 3 6 -0.000109317 0.000509247 -0.000099283 4 1 0.000043863 -0.000105501 -0.000012780 5 6 0.000037596 -0.000375012 -0.000164353 6 1 -0.000118735 0.000173222 0.000076946 7 6 0.000043709 -0.000278655 -0.000088039 8 1 -0.000095502 0.000236121 0.000080140 9 6 -0.000026758 -0.000159699 0.000135444 10 8 -0.000092168 -0.000008789 -0.000070518 11 8 0.000141321 -0.000062984 -0.000013106 12 6 -0.000101271 0.000169111 0.000081960 13 8 0.000012348 -0.000023794 -0.000008029 14 8 0.000022539 -0.000023919 -0.000030693 15 6 0.000044948 -0.000093808 -0.000021641 16 1 0.000010162 0.000024161 0.000012515 17 1 -0.000028464 0.000012920 -0.000032768 18 1 0.000014235 -0.000018694 0.000029866 19 6 -0.000087504 0.000024828 -0.000036330 20 1 0.000014604 0.000015221 0.000005287 21 1 0.000000689 -0.000014899 0.000034301 22 1 -0.000015906 0.000021521 -0.000019376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000509247 RMS 0.000124513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000350939 RMS 0.000091116 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= -1.82D-05 DEPred=-1.07D-05 R= 1.70D+00 TightC=F SS= 1.41D+00 RLast= 5.70D-02 DXNew= 5.0454D-01 1.7088D-01 Trust test= 1.70D+00 RLast= 5.70D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 1 0 Eigenvalues --- 0.00100 0.00974 0.00988 0.01010 0.01141 Eigenvalues --- 0.01757 0.01959 0.01999 0.02069 0.02074 Eigenvalues --- 0.02146 0.02596 0.02938 0.03431 0.05383 Eigenvalues --- 0.10259 0.10265 0.10905 0.10913 0.15870 Eigenvalues --- 0.15997 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16050 0.16102 0.18446 Eigenvalues --- 0.21945 0.22054 0.22154 0.24945 0.24979 Eigenvalues --- 0.25000 0.25002 0.25016 0.25071 0.33667 Eigenvalues --- 0.34102 0.34125 0.34131 0.34166 0.34216 Eigenvalues --- 0.34228 0.34307 0.34329 0.34339 0.34913 Eigenvalues --- 0.35560 0.37735 0.37906 0.40579 0.49430 Eigenvalues --- 0.49808 0.57969 0.66593 0.99785 1.01425 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-3.80031727D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.47357 -0.91021 -0.32764 -0.21702 -0.01870 Iteration 1 RMS(Cart)= 0.09233671 RMS(Int)= 0.00453572 Iteration 2 RMS(Cart)= 0.00638757 RMS(Int)= 0.00002242 Iteration 3 RMS(Cart)= 0.00003324 RMS(Int)= 0.00001588 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001588 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07011 -0.00011 0.00228 0.00061 0.00289 2.07299 R2 2.52149 0.00035 -0.00152 0.00057 -0.00095 2.52054 R3 2.80231 0.00019 -0.00132 0.00053 -0.00079 2.80152 R4 2.07730 -0.00009 0.00279 0.00094 0.00373 2.08103 R5 2.77626 0.00022 -0.00209 0.00037 -0.00172 2.77454 R6 2.08079 -0.00004 0.00124 0.00042 0.00167 2.08246 R7 2.52796 0.00007 0.00015 0.00038 0.00053 2.52850 R8 2.06989 0.00003 -0.00040 -0.00001 -0.00040 2.06949 R9 2.79233 0.00000 -0.00004 0.00008 0.00004 2.79236 R10 2.28206 -0.00004 0.00031 0.00008 0.00038 2.28244 R11 2.60047 0.00004 -0.00011 0.00008 -0.00003 2.60043 R12 2.74757 -0.00004 0.00030 -0.00003 0.00027 2.74784 R13 2.28762 0.00000 0.00023 0.00014 0.00037 2.28799 R14 2.60417 -0.00004 -0.00024 -0.00028 -0.00052 2.60365 R15 2.74545 -0.00001 0.00015 0.00006 0.00022 2.74566 R16 2.07107 0.00000 -0.00013 -0.00010 -0.00023 2.07084 R17 2.06750 -0.00001 0.00010 -0.00001 0.00009 2.06759 R18 2.06936 0.00002 0.00006 0.00009 0.00015 2.06951 R19 2.07088 0.00000 -0.00015 -0.00009 -0.00024 2.07064 R20 2.06777 0.00000 -0.00003 -0.00006 -0.00009 2.06768 R21 2.06932 0.00000 0.00005 0.00002 0.00006 2.06939 A1 2.13787 0.00013 0.00054 0.00068 0.00122 2.13908 A2 1.97348 0.00013 0.00059 0.00097 0.00156 1.97504 A3 2.17170 -0.00026 -0.00111 -0.00166 -0.00276 2.16894 A4 2.10699 0.00010 0.00077 0.00030 0.00107 2.10806 A5 2.18781 -0.00029 0.00020 -0.00080 -0.00060 2.18721 A6 1.98834 0.00019 -0.00098 0.00050 -0.00048 1.98787 A7 2.00449 0.00005 0.00033 0.00046 0.00077 2.00526 A8 2.15585 -0.00003 0.00012 0.00045 0.00056 2.15640 A9 2.12276 -0.00003 -0.00029 -0.00097 -0.00128 2.12148 A10 2.15857 -0.00002 0.00038 0.00009 0.00046 2.15903 A11 2.10692 0.00004 -0.00118 -0.00058 -0.00178 2.10514 A12 2.01769 -0.00001 0.00084 0.00049 0.00131 2.01900 A13 2.24017 0.00007 0.00000 0.00031 0.00024 2.24042 A14 1.90509 -0.00004 0.00015 -0.00001 0.00008 1.90517 A15 2.13734 -0.00003 0.00001 -0.00046 -0.00052 2.13683 A16 2.04150 -0.00001 -0.00043 -0.00048 -0.00091 2.04058 A17 2.26098 -0.00001 -0.00064 -0.00042 -0.00110 2.25988 A18 1.89385 0.00002 0.00018 0.00049 0.00062 1.89447 A19 2.12831 0.00000 0.00043 0.00014 0.00052 2.12883 A20 2.03920 -0.00001 -0.00060 -0.00046 -0.00106 2.03814 A21 1.93461 -0.00004 -0.00093 -0.00110 -0.00203 1.93258 A22 1.88532 0.00007 0.00153 0.00177 0.00330 1.88862 A23 1.79612 -0.00003 -0.00094 -0.00095 -0.00190 1.79422 A24 1.93500 -0.00001 -0.00029 -0.00025 -0.00054 1.93446 A25 1.95370 0.00002 0.00036 0.00035 0.00070 1.95440 A26 1.95356 0.00000 0.00027 0.00017 0.00044 1.95401 A27 1.93629 -0.00003 -0.00069 -0.00084 -0.00153 1.93475 A28 1.88207 0.00003 0.00167 0.00134 0.00301 1.88509 A29 1.79700 -0.00003 -0.00090 -0.00078 -0.00168 1.79532 A30 1.93626 -0.00001 -0.00096 -0.00068 -0.00164 1.93462 A31 1.95344 0.00002 0.00048 0.00054 0.00101 1.95446 A32 1.95312 0.00001 0.00046 0.00045 0.00091 1.95403 D1 -0.00326 -0.00001 -0.00354 -0.00209 -0.00563 -0.00890 D2 3.12780 -0.00001 -0.00428 -0.00211 -0.00639 3.12141 D3 3.11878 -0.00001 -0.00234 -0.00248 -0.00482 3.11397 D4 -0.03334 -0.00001 -0.00307 -0.00250 -0.00557 -0.03891 D5 1.21812 0.00009 0.01644 0.01589 0.03233 1.25045 D6 -1.88725 -0.00002 0.01734 0.02082 0.03816 -1.84909 D7 -1.90556 0.00009 0.01534 0.01625 0.03158 -1.87397 D8 1.27226 -0.00002 0.01623 0.02118 0.03741 1.30967 D9 -2.07377 -0.00009 -0.00854 -0.01984 -0.02838 -2.10215 D10 1.08168 -0.00003 -0.01777 -0.01537 -0.03313 1.04854 D11 1.05792 -0.00009 -0.00922 -0.01986 -0.02908 1.02884 D12 -2.06982 -0.00003 -0.01845 -0.01539 -0.03384 -2.10366 D13 -0.02876 0.00008 -0.00173 0.00121 -0.00052 -0.02928 D14 3.11284 0.00002 0.00653 -0.00252 0.00401 3.11685 D15 3.12760 0.00014 -0.01156 0.00596 -0.00560 3.12200 D16 -0.01398 0.00008 -0.00330 0.00223 -0.00107 -0.01505 D17 0.04915 0.00002 -0.05329 -0.03607 -0.08936 -0.04021 D18 -3.08119 -0.00017 -0.04793 -0.05797 -0.10589 3.09610 D19 -3.09243 -0.00003 -0.04567 -0.03952 -0.08519 3.10557 D20 0.06041 -0.00023 -0.04030 -0.06141 -0.10171 -0.04130 D21 3.13930 0.00010 -0.00038 -0.00029 -0.00066 3.13863 D22 0.03137 0.00000 0.00046 0.00428 0.00474 0.03611 D23 -0.62638 -0.00004 -0.01494 -0.01863 -0.03357 -0.65995 D24 1.49724 -0.00005 -0.01546 -0.01912 -0.03458 1.46266 D25 -2.71882 -0.00004 -0.01465 -0.01840 -0.03305 -2.75187 D26 -3.12943 0.00011 -0.00300 0.01070 0.00771 -3.12172 D27 0.02238 -0.00007 0.00188 -0.00919 -0.00731 0.01507 D28 -0.65934 -0.00006 -0.01752 -0.02113 -0.03865 -0.69799 D29 1.46381 -0.00005 -0.01747 -0.02097 -0.03843 1.42537 D30 -2.75076 -0.00004 -0.01695 -0.02047 -0.03742 -2.78819 Item Value Threshold Converged? Maximum Force 0.000351 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.426184 0.001800 NO RMS Displacement 0.095259 0.001200 NO Predicted change in Energy=-3.660137D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.354887 1.091866 0.583239 2 1 0 3.306192 1.458443 0.988214 3 6 0 1.488804 1.887057 -0.046548 4 1 0 1.700226 2.960003 -0.176183 5 6 0 0.212714 1.457349 -0.631892 6 1 0 0.115372 1.636678 -1.714829 7 6 0 -0.775111 0.898602 0.076844 8 1 0 -0.709601 0.688293 1.149589 9 6 0 2.134212 -0.353171 0.830175 10 8 0 1.878702 -0.904928 1.873773 11 8 0 2.317762 -1.045315 -0.344930 12 6 0 -2.046203 0.518460 -0.573757 13 8 0 -2.396697 0.665422 -1.723312 14 8 0 -2.856219 -0.082680 0.364765 15 6 0 -4.151977 -0.553330 -0.094082 16 1 0 -4.598639 0.161605 -0.794248 17 1 0 -4.012625 -1.528707 -0.569812 18 1 0 -4.725652 -0.629444 0.835664 19 6 0 2.144891 -2.488160 -0.292935 20 1 0 2.537898 -2.894519 0.645709 21 1 0 1.077169 -2.704772 -0.394177 22 1 0 2.716861 -2.833659 -1.160496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096980 0.000000 3 C 1.333815 2.134794 0.000000 4 H 2.120198 2.487897 1.101234 0.000000 5 C 2.489785 3.492042 1.468225 2.162945 0.000000 6 H 3.254745 4.185636 2.175354 2.574953 1.101992 7 C 3.176583 4.219130 2.473374 3.231206 1.338022 8 H 3.142406 4.092160 2.775025 3.567296 2.148438 9 C 1.482500 2.163437 2.490746 3.489731 3.017910 10 O 2.424751 2.899563 3.410987 4.378569 3.825471 11 O 2.330326 3.003843 3.061864 4.056155 3.282819 12 C 4.586614 5.654331 3.827177 4.489424 2.446957 13 O 5.299017 6.364291 4.404662 4.944035 2.937238 14 O 5.346299 6.382716 4.788346 5.505609 3.575382 15 C 6.745718 7.800185 6.146231 6.826311 4.835555 16 H 7.149432 8.206419 6.371279 6.920169 4.985421 17 H 6.981558 8.057022 6.496689 7.275997 5.174348 18 H 7.291136 8.300185 6.762436 7.429661 5.558406 19 C 3.691662 4.308787 4.430991 5.467526 4.406273 20 H 3.991073 4.433494 4.944016 5.970982 5.096813 21 H 4.123393 4.920561 4.623331 5.703105 4.257587 22 H 4.310613 4.835949 5.003415 5.963970 4.996291 6 7 8 9 10 6 H 0.000000 7 C 2.132559 0.000000 8 H 3.128083 1.095127 0.000000 9 C 3.809496 3.255550 3.045315 0.000000 10 O 4.737843 3.677554 3.124437 1.207815 0.000000 11 O 3.730983 3.677305 3.795248 1.376090 2.266081 12 C 2.687910 1.477655 2.187526 4.495179 4.839558 13 O 2.693306 2.434024 3.331722 5.299713 5.803797 14 O 4.013882 2.318797 2.412118 5.019379 5.037129 15 C 5.062926 3.679748 3.865009 6.356924 6.353358 16 H 5.024461 3.990154 4.379557 6.945144 7.086027 17 H 5.326451 4.097742 4.333751 6.412913 6.408428 18 H 5.922485 4.303197 4.238354 6.865427 6.691117 19 C 4.811966 4.487016 4.507644 2.412399 2.696684 20 H 5.654425 5.068275 4.861758 2.579814 2.429229 21 H 4.638681 4.078861 4.133842 2.854191 3.004246 22 H 5.201821 5.258769 5.429666 3.233430 3.691789 11 12 13 14 15 11 O 0.000000 12 C 4.641330 0.000000 13 O 5.201219 1.210752 0.000000 14 O 5.310406 1.377794 2.265145 0.000000 15 C 6.493265 2.411038 2.687146 1.452942 0.000000 16 H 7.035279 2.586676 2.442446 2.106897 1.095843 17 H 6.352798 2.838613 2.959052 2.074055 1.094120 18 H 7.153770 3.237838 3.694464 2.003866 1.095137 19 C 1.454094 5.165646 5.711136 5.588381 6.590421 20 H 2.109356 5.843758 6.529599 6.089488 7.126211 21 H 2.072510 4.491874 5.019218 4.787786 5.662395 22 H 2.005643 5.853866 6.221640 6.399494 7.315605 16 17 18 19 20 16 H 0.000000 17 H 1.803036 0.000000 18 H 1.816178 1.814509 0.000000 19 C 7.262766 6.237966 7.206450 0.000000 20 H 7.895792 6.800904 7.610900 1.095735 0.000000 21 H 6.371104 5.226852 6.284284 1.094167 1.803080 22 H 7.913424 6.880247 8.014625 1.095071 1.816070 21 22 21 H 0.000000 22 H 1.814510 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 -2.301751 1.334155 -0.396789 2 1 0 -3.254638 1.777783 -0.710738 3 6 0 -1.256066 2.071622 -0.020294 4 1 0 -1.312929 3.171387 -0.019895 5 6 0 0.036407 1.542734 0.432998 6 1 0 0.327811 1.841325 1.452955 7 6 0 0.822510 0.765086 -0.320400 8 1 0 0.560194 0.432852 -1.330407 9 6 0 -2.299577 -0.147039 -0.458982 10 8 0 -2.283908 -0.856310 -1.436482 11 8 0 -2.373541 -0.652789 0.818661 12 6 0 2.126574 0.293787 0.190245 13 8 0 2.672781 0.533148 1.243945 14 8 0 2.696381 -0.529237 -0.756470 15 6 0 3.982808 -1.117030 -0.423837 16 1 0 4.619308 -0.390142 0.093246 17 1 0 3.805342 -1.995158 0.204251 18 1 0 4.385818 -1.389973 -1.404861 19 6 0 -2.386530 -2.100531 0.953808 20 1 0 -2.971683 -2.562034 0.150536 21 1 0 -1.350449 -2.451611 0.931885 22 1 0 -2.848717 -2.249636 1.935304 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4198860 0.4729970 0.4195353 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 406.5968527378 Hartrees. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\Reactant\jjb215_fw_reactant_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999778 0.020900 -0.002343 -0.001317 Ang= 2.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=907364. 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) = -0.224116770381 A.U. after 12 cycles NFock= 11 Conv=0.98D-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 0.001230178 0.000225333 0.000638906 2 1 -0.000827925 -0.000318424 -0.000270882 3 6 -0.000000019 0.002097411 -0.000484848 4 1 0.000011817 -0.001070655 0.000084250 5 6 -0.000460195 -0.000679479 -0.000544080 6 1 -0.000153372 0.000351650 0.000542807 7 6 -0.000049197 0.000182250 -0.000374590 8 1 -0.000113008 0.000206595 0.000231590 9 6 0.000731060 -0.000743706 0.000711920 10 8 -0.000285780 0.000164182 -0.000381998 11 8 -0.000110278 -0.000146783 -0.000110103 12 6 0.000506728 -0.001115802 -0.000415295 13 8 -0.000206219 0.000348318 0.000338733 14 8 -0.000261825 0.000329246 0.000007466 15 6 0.000034699 0.000016458 0.000009041 16 1 -0.000008349 -0.000005575 0.000031648 17 1 0.000002245 0.000062862 0.000009645 18 1 -0.000017534 -0.000036992 -0.000010188 19 6 -0.000062747 0.000098474 0.000000722 20 1 0.000087624 0.000014676 0.000001966 21 1 -0.000010300 0.000028096 -0.000031765 22 1 -0.000037603 -0.000008134 0.000015057 ------------------------------------------------------------------- Cartesian Forces: Max 0.002097411 RMS 0.000466692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001143861 RMS 0.000272634 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= -1.98D-05 DEPred=-3.66D-05 R= 5.40D-01 TightC=F SS= 1.41D+00 RLast= 2.32D-01 DXNew= 5.0454D-01 6.9576D-01 Trust test= 5.40D-01 RLast= 2.32D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00071 0.00973 0.00988 0.01023 0.01153 Eigenvalues --- 0.01821 0.01977 0.02051 0.02073 0.02110 Eigenvalues --- 0.02450 0.02937 0.03167 0.03528 0.05196 Eigenvalues --- 0.10263 0.10267 0.10906 0.10915 0.15884 Eigenvalues --- 0.15991 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16003 0.16047 0.16106 0.18230 Eigenvalues --- 0.21970 0.22055 0.22173 0.24947 0.24977 Eigenvalues --- 0.25000 0.25002 0.25029 0.25067 0.33671 Eigenvalues --- 0.34101 0.34125 0.34146 0.34173 0.34216 Eigenvalues --- 0.34228 0.34307 0.34328 0.34344 0.34915 Eigenvalues --- 0.36040 0.37739 0.37906 0.41757 0.49431 Eigenvalues --- 0.49813 0.58041 0.66684 0.99841 1.01609 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.22058467D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.58198 1.87992 -1.74339 0.28915 -0.00767 Iteration 1 RMS(Cart)= 0.01179040 RMS(Int)= 0.00011921 Iteration 2 RMS(Cart)= 0.00012353 RMS(Int)= 0.00000589 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000589 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07299 -0.00092 0.00025 -0.00178 -0.00153 2.07146 R2 2.52054 0.00114 0.00036 0.00053 0.00088 2.52143 R3 2.80152 0.00057 0.00024 0.00056 0.00080 2.80232 R4 2.08103 -0.00105 0.00031 -0.00205 -0.00174 2.07929 R5 2.77454 0.00080 0.00044 0.00050 0.00094 2.77549 R6 2.08246 -0.00046 0.00013 -0.00089 -0.00077 2.08170 R7 2.52850 0.00000 0.00027 -0.00041 -0.00014 2.52836 R8 2.06949 0.00018 0.00002 0.00026 0.00027 2.06976 R9 2.79236 0.00007 0.00011 -0.00005 0.00006 2.79242 R10 2.28244 -0.00034 0.00005 -0.00025 -0.00021 2.28223 R11 2.60043 0.00010 0.00003 0.00007 0.00009 2.60053 R12 2.74784 -0.00013 0.00002 -0.00023 -0.00020 2.74764 R13 2.28799 -0.00022 -0.00001 -0.00008 -0.00009 2.28790 R14 2.60365 0.00002 0.00005 -0.00011 -0.00006 2.60360 R15 2.74566 -0.00003 0.00003 -0.00009 -0.00006 2.74561 R16 2.07084 -0.00002 0.00003 -0.00010 -0.00007 2.07077 R17 2.06759 -0.00006 0.00003 -0.00015 -0.00012 2.06746 R18 2.06951 0.00000 0.00001 -0.00001 0.00001 2.06952 R19 2.07064 0.00003 0.00001 0.00000 0.00001 2.07065 R20 2.06768 0.00001 0.00002 -0.00003 -0.00001 2.06766 R21 2.06939 -0.00003 0.00002 -0.00007 -0.00006 2.06933 A1 2.13908 -0.00010 0.00021 -0.00054 -0.00033 2.13875 A2 1.97504 -0.00015 0.00002 -0.00030 -0.00028 1.97476 A3 2.16894 0.00025 -0.00022 0.00081 0.00059 2.16953 A4 2.10806 -0.00022 0.00028 -0.00122 -0.00094 2.10712 A5 2.18721 0.00008 -0.00056 0.00121 0.00064 2.18786 A6 1.98787 0.00014 0.00027 0.00003 0.00030 1.98817 A7 2.00526 -0.00007 0.00004 -0.00023 -0.00018 2.00508 A8 2.15640 0.00017 -0.00020 0.00087 0.00068 2.15708 A9 2.12148 -0.00010 0.00010 -0.00065 -0.00054 2.12094 A10 2.15903 -0.00006 -0.00006 -0.00003 -0.00008 2.15895 A11 2.10514 0.00018 0.00021 -0.00005 0.00017 2.10532 A12 2.01900 -0.00011 -0.00018 0.00008 -0.00009 2.01891 A13 2.24042 0.00006 0.00009 0.00011 0.00023 2.24064 A14 1.90517 -0.00003 0.00003 0.00002 0.00008 1.90524 A15 2.13683 -0.00002 0.00009 -0.00017 -0.00006 2.13677 A16 2.04058 -0.00005 0.00021 -0.00055 -0.00035 2.04024 A17 2.25988 0.00007 0.00003 -0.00001 0.00003 2.25990 A18 1.89447 0.00008 -0.00011 0.00043 0.00032 1.89479 A19 2.12883 -0.00016 0.00001 -0.00040 -0.00038 2.12845 A20 2.03814 0.00001 0.00015 -0.00031 -0.00016 2.03798 A21 1.93258 0.00001 0.00020 -0.00049 -0.00030 1.93229 A22 1.88862 -0.00002 -0.00030 0.00071 0.00042 1.88904 A23 1.79422 0.00005 0.00017 -0.00027 -0.00010 1.79412 A24 1.93446 0.00000 0.00000 -0.00007 -0.00007 1.93440 A25 1.95440 -0.00001 -0.00005 0.00012 0.00007 1.95447 A26 1.95401 -0.00002 -0.00002 0.00001 -0.00001 1.95399 A27 1.93475 -0.00005 0.00012 -0.00047 -0.00036 1.93440 A28 1.88509 -0.00003 -0.00019 0.00045 0.00026 1.88535 A29 1.79532 0.00003 0.00010 -0.00023 -0.00013 1.79518 A30 1.93462 0.00008 0.00006 0.00010 0.00016 1.93477 A31 1.95446 -0.00002 -0.00004 0.00006 0.00002 1.95448 A32 1.95403 -0.00002 -0.00006 0.00008 0.00003 1.95406 D1 -0.00890 0.00008 0.00007 0.00101 0.00108 -0.00781 D2 3.12141 0.00009 -0.00084 0.00294 0.00210 3.12351 D3 3.11397 0.00006 0.00087 -0.00100 -0.00013 3.11384 D4 -0.03891 0.00007 -0.00004 0.00093 0.00089 -0.03802 D5 1.25045 0.00024 0.00112 0.00959 0.01071 1.26116 D6 -1.84909 -0.00019 -0.00751 0.01089 0.00338 -1.84570 D7 -1.87397 0.00025 0.00038 0.01144 0.01182 -1.86216 D8 1.30967 -0.00017 -0.00825 0.01274 0.00449 1.31417 D9 -2.10215 -0.00019 0.00195 -0.01300 -0.01105 -2.11320 D10 1.04854 0.00004 0.00527 -0.01185 -0.00658 1.04196 D11 1.02884 -0.00018 0.00109 -0.01119 -0.01010 1.01873 D12 -2.10366 0.00006 0.00441 -0.01004 -0.00563 -2.10929 D13 -0.02928 0.00007 0.00052 0.00007 0.00058 -0.02869 D14 3.11685 -0.00008 -0.00276 0.00125 -0.00151 3.11534 D15 3.12200 0.00032 0.00406 0.00129 0.00534 3.12735 D16 -0.01505 0.00017 0.00078 0.00246 0.00325 -0.01181 D17 -0.04021 -0.00024 0.00303 -0.02251 -0.01948 -0.05969 D18 3.09610 0.00043 0.01598 -0.01985 -0.00387 3.09223 D19 3.10557 -0.00037 0.00001 -0.02143 -0.02141 3.08415 D20 -0.04130 0.00029 0.01296 -0.01876 -0.00581 -0.04711 D21 3.13863 0.00022 0.00538 -0.00247 0.00291 3.14154 D22 0.03611 -0.00018 -0.00263 -0.00127 -0.00390 0.03220 D23 -0.65995 -0.00007 0.00339 -0.01155 -0.00816 -0.66811 D24 1.46266 -0.00002 0.00342 -0.01143 -0.00802 1.45464 D25 -2.75187 -0.00004 0.00332 -0.01126 -0.00794 -2.75981 D26 -3.12172 -0.00036 -0.00580 -0.00301 -0.00881 -3.13053 D27 0.01507 0.00024 0.00597 -0.00058 0.00539 0.02046 D28 -0.69799 -0.00004 0.00374 -0.01260 -0.00887 -0.70686 D29 1.42537 -0.00005 0.00367 -0.01254 -0.00886 1.41651 D30 -2.78819 -0.00006 0.00361 -0.01235 -0.00875 -2.79693 Item Value Threshold Converged? Maximum Force 0.001144 0.000450 NO RMS Force 0.000273 0.000300 YES Maximum Displacement 0.043993 0.001800 NO RMS Displacement 0.011787 0.001200 NO Predicted change in Energy=-1.883061D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.355528 1.092140 0.580457 2 1 0 3.305710 1.459533 0.985135 3 6 0 1.489203 1.886646 -0.050853 4 1 0 1.701510 2.958310 -0.181793 5 6 0 0.211810 1.457091 -0.634722 6 1 0 0.109958 1.644213 -1.715510 7 6 0 -0.773886 0.894367 0.073692 8 1 0 -0.706165 0.680492 1.145742 9 6 0 2.135286 -0.352851 0.830566 10 8 0 1.869359 -0.901371 1.873141 11 8 0 2.324317 -1.048162 -0.341854 12 6 0 -2.046556 0.516743 -0.575354 13 8 0 -2.407314 0.685305 -1.718702 14 8 0 -2.852062 -0.093962 0.360826 15 6 0 -4.152863 -0.553343 -0.095071 16 1 0 -4.605343 0.177101 -0.775144 17 1 0 -4.019883 -1.518355 -0.593092 18 1 0 -4.717293 -0.648732 0.838553 19 6 0 2.148960 -2.490485 -0.286805 20 1 0 2.543787 -2.895514 0.651659 21 1 0 1.080659 -2.705610 -0.384995 22 1 0 2.718243 -2.838463 -1.155105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096169 0.000000 3 C 1.334283 2.134337 0.000000 4 H 2.119282 2.486265 1.100311 0.000000 5 C 2.491059 3.492300 1.468725 2.162870 0.000000 6 H 3.258655 4.188128 2.175356 2.571415 1.101586 7 C 3.176343 4.218204 2.474207 3.233067 1.337949 8 H 3.140536 4.089968 2.776020 3.570393 2.148450 9 C 1.482923 2.162988 2.491920 3.489530 3.020384 10 O 2.425176 2.902675 3.408710 4.375850 3.820888 11 O 2.330778 3.002094 3.065158 4.057749 3.290099 12 C 4.587519 5.654267 3.827967 4.490450 2.447039 13 O 5.304367 6.367794 4.405426 4.940756 2.937767 14 O 5.345472 6.381322 4.789454 5.508704 3.575500 15 C 6.747081 7.800565 6.147227 6.827365 4.835643 16 H 7.150432 8.205363 6.371078 6.918351 4.986287 17 H 6.988402 8.063680 6.499083 7.276265 5.173224 18 H 7.288487 8.296676 6.763118 7.433228 5.558875 19 C 3.691885 4.307963 4.432857 5.468145 4.411004 20 H 3.992730 4.433753 4.947193 5.972548 5.102750 21 H 4.120716 4.916963 4.622486 5.701468 4.259735 22 H 4.312004 4.837201 5.005653 5.965204 5.000479 6 7 8 9 10 6 H 0.000000 7 C 2.131829 0.000000 8 H 3.127551 1.095271 0.000000 9 C 3.817424 3.254488 3.039898 0.000000 10 O 4.738555 3.667347 3.108814 1.207705 0.000000 11 O 3.746892 3.680347 3.792757 1.376139 2.265995 12 C 2.687322 1.477684 2.187609 4.496733 4.831208 13 O 2.693729 2.434023 3.331511 5.311473 5.805928 14 O 4.013227 2.319064 2.412622 5.016106 5.023029 15 C 5.062284 3.679922 3.865448 6.359073 6.345245 16 H 5.027005 3.989368 4.375705 6.949478 7.078014 17 H 5.321395 4.099064 4.340414 6.424275 6.414526 18 H 5.923106 4.303094 4.236785 6.858968 6.672195 19 C 4.826433 4.486670 4.501003 2.412092 2.696076 20 H 5.668874 5.069930 4.857378 2.581475 2.433819 21 H 4.651182 4.075484 4.123298 2.850492 2.996081 22 H 5.216473 5.257274 5.422500 3.234346 3.693670 11 12 13 14 15 11 O 0.000000 12 C 4.648438 0.000000 13 O 5.223882 1.210703 0.000000 14 O 5.310287 1.377764 2.264838 0.000000 15 C 6.500738 2.410867 2.686516 1.452912 0.000000 16 H 7.050475 2.588950 2.445384 2.106632 1.095804 17 H 6.366559 2.834776 2.953556 2.074285 1.094055 18 H 7.151025 3.238873 3.695295 2.003766 1.095141 19 C 1.453986 5.170013 5.735469 5.583276 6.595623 20 H 2.109015 5.849812 6.553951 6.086744 7.133616 21 H 2.072602 4.494360 5.044109 4.779461 5.666221 22 H 2.005425 5.856349 6.245471 6.392075 7.318302 16 17 18 19 20 16 H 0.000000 17 H 1.802908 0.000000 18 H 1.816191 1.814450 0.000000 19 C 7.278400 6.252477 7.197493 0.000000 20 H 7.911181 6.821124 7.603041 1.095743 0.000000 21 H 6.386929 5.241031 6.272484 1.094161 1.803180 22 H 7.929244 6.889186 8.003548 1.095042 1.816064 21 22 21 H 0.000000 22 H 1.814498 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 -2.301285 1.334800 -0.400026 2 1 0 -3.252580 1.778484 -0.715889 3 6 0 -1.254523 2.072575 -0.025475 4 1 0 -1.311250 3.171419 -0.028516 5 6 0 0.038604 1.544429 0.428437 6 1 0 0.335402 1.854162 1.443064 7 6 0 0.821433 0.759103 -0.320261 8 1 0 0.556226 0.419378 -1.327173 9 6 0 -2.301326 -0.146970 -0.458479 10 8 0 -2.275623 -0.858909 -1.433689 11 8 0 -2.381759 -0.649468 0.820109 12 6 0 2.126751 0.291067 0.190265 13 8 0 2.684962 0.553701 1.232007 14 8 0 2.690537 -0.545213 -0.748358 15 6 0 3.982328 -1.122632 -0.418482 16 1 0 4.623855 -0.382163 0.072370 17 1 0 3.815273 -1.985558 0.232983 18 1 0 4.372967 -1.418510 -1.397865 19 6 0 -2.393975 -2.096804 0.958472 20 1 0 -2.981211 -2.559891 0.157625 21 1 0 -1.357944 -2.447895 0.934748 22 1 0 -2.853724 -2.243730 1.941406 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4203466 0.4728577 0.4189546 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 406.5587563910 Hartrees. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\Reactant\jjb215_fw_reactant_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002415 0.000010 0.000410 Ang= 0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=907364. 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) = -0.224137571409 A.U. after 11 cycles NFock= 10 Conv=0.84D-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 0.000731484 0.000106195 0.000414866 2 1 -0.000470669 -0.000172819 -0.000194738 3 6 -0.000061535 0.001168536 -0.000213646 4 1 0.000051183 -0.000648771 0.000001167 5 6 -0.000147863 -0.000327153 -0.000313633 6 1 -0.000064935 0.000221494 0.000315466 7 6 0.000120326 -0.000279221 -0.000308593 8 1 -0.000070265 0.000094625 0.000168730 9 6 -0.000005287 -0.000347877 0.000317474 10 8 -0.000029169 0.000110648 -0.000214568 11 8 0.000095986 -0.000030699 -0.000042565 12 6 -0.000083740 0.000244648 -0.000015391 13 8 0.000043475 -0.000161641 0.000077470 14 8 -0.000110759 0.000027939 0.000020528 15 6 0.000060978 -0.000061224 -0.000021219 16 1 0.000002685 0.000015800 0.000030938 17 1 -0.000028779 0.000022676 -0.000007999 18 1 0.000003533 -0.000020940 -0.000000961 19 6 -0.000054922 0.000050684 0.000021310 20 1 0.000062860 0.000008327 -0.000017706 21 1 -0.000018883 -0.000008457 -0.000017850 22 1 -0.000025704 -0.000012771 0.000000921 ------------------------------------------------------------------- Cartesian Forces: Max 0.001168536 RMS 0.000242673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000622143 RMS 0.000134448 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= -2.08D-05 DEPred=-1.88D-05 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 4.57D-02 DXNew= 8.4853D-01 1.3716D-01 Trust test= 1.10D+00 RLast= 4.57D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00079 0.00975 0.00987 0.01009 0.01140 Eigenvalues --- 0.01881 0.01979 0.02055 0.02073 0.02119 Eigenvalues --- 0.02581 0.02811 0.02940 0.04939 0.05250 Eigenvalues --- 0.10260 0.10274 0.10908 0.10917 0.15894 Eigenvalues --- 0.15993 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16012 0.16015 0.16095 0.18723 Eigenvalues --- 0.21972 0.22013 0.22067 0.24953 0.24980 Eigenvalues --- 0.24994 0.25001 0.25003 0.25053 0.33643 Eigenvalues --- 0.33966 0.34102 0.34126 0.34171 0.34216 Eigenvalues --- 0.34228 0.34289 0.34322 0.34342 0.34385 Eigenvalues --- 0.34932 0.36864 0.37790 0.37908 0.49451 Eigenvalues --- 0.49787 0.57965 0.60557 0.99742 1.01216 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.27825344D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.56200 -0.27034 -0.99973 0.67383 0.03424 Iteration 1 RMS(Cart)= 0.02555197 RMS(Int)= 0.00043145 Iteration 2 RMS(Cart)= 0.00047599 RMS(Int)= 0.00000167 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07146 -0.00054 -0.00086 -0.00095 -0.00181 2.06965 R2 2.52143 0.00049 0.00051 0.00023 0.00074 2.52217 R3 2.80232 0.00023 0.00047 0.00013 0.00059 2.80291 R4 2.07929 -0.00062 -0.00095 -0.00111 -0.00206 2.07722 R5 2.77549 0.00033 0.00049 0.00011 0.00061 2.77609 R6 2.08170 -0.00027 -0.00041 -0.00046 -0.00088 2.08082 R7 2.52836 0.00007 -0.00010 0.00025 0.00015 2.52850 R8 2.06976 0.00014 0.00015 0.00038 0.00052 2.07028 R9 2.79242 0.00004 0.00004 0.00011 0.00015 2.79257 R10 2.28223 -0.00023 -0.00012 -0.00016 -0.00027 2.28196 R11 2.60053 0.00005 0.00005 0.00007 0.00013 2.60065 R12 2.74764 -0.00003 -0.00013 0.00007 -0.00006 2.74757 R13 2.28790 -0.00011 -0.00003 -0.00006 -0.00009 2.28781 R14 2.60360 0.00006 -0.00009 0.00014 0.00005 2.60365 R15 2.74561 -0.00002 -0.00002 -0.00001 -0.00004 2.74557 R16 2.07077 -0.00001 -0.00007 -0.00005 -0.00013 2.07064 R17 2.06746 -0.00002 -0.00009 0.00001 -0.00008 2.06739 R18 2.06952 0.00000 0.00000 0.00003 0.00003 2.06955 R19 2.07065 0.00000 -0.00001 -0.00004 -0.00005 2.07061 R20 2.06766 0.00002 -0.00003 0.00011 0.00008 2.06774 R21 2.06933 -0.00001 -0.00004 0.00000 -0.00004 2.06929 A1 2.13875 -0.00001 -0.00034 0.00043 0.00009 2.13885 A2 1.97476 0.00000 -0.00028 0.00068 0.00040 1.97515 A3 2.16953 0.00001 0.00061 -0.00108 -0.00048 2.16905 A4 2.10712 -0.00007 -0.00080 0.00011 -0.00070 2.10642 A5 2.18786 -0.00010 0.00089 -0.00138 -0.00049 2.18737 A6 1.98817 0.00017 -0.00008 0.00126 0.00118 1.98935 A7 2.00508 -0.00004 -0.00015 -0.00008 -0.00022 2.00486 A8 2.15708 0.00003 0.00069 -0.00033 0.00036 2.15744 A9 2.12094 0.00001 -0.00059 0.00039 -0.00020 2.12074 A10 2.15895 -0.00005 0.00002 -0.00017 -0.00014 2.15881 A11 2.10532 0.00015 -0.00014 0.00071 0.00058 2.10589 A12 2.01891 -0.00011 0.00011 -0.00054 -0.00043 2.01848 A13 2.24064 0.00004 0.00012 0.00015 0.00027 2.24092 A14 1.90524 -0.00007 0.00012 -0.00048 -0.00036 1.90488 A15 2.13677 0.00003 -0.00013 0.00029 0.00016 2.13692 A16 2.04024 -0.00002 -0.00038 -0.00003 -0.00041 2.03982 A17 2.25990 0.00005 -0.00008 0.00009 0.00000 2.25991 A18 1.89479 0.00002 0.00034 -0.00001 0.00031 1.89510 A19 2.12845 -0.00007 -0.00024 -0.00007 -0.00032 2.12813 A20 2.03798 0.00001 -0.00022 -0.00007 -0.00029 2.03769 A21 1.93229 -0.00003 -0.00040 -0.00042 -0.00082 1.93146 A22 1.88904 0.00005 0.00061 0.00074 0.00135 1.89039 A23 1.79412 0.00000 -0.00026 -0.00023 -0.00049 1.79363 A24 1.93440 0.00000 -0.00008 -0.00004 -0.00012 1.93428 A25 1.95447 0.00000 0.00010 -0.00002 0.00008 1.95455 A26 1.95399 -0.00001 0.00002 -0.00001 0.00001 1.95400 A27 1.93440 -0.00003 -0.00039 -0.00028 -0.00066 1.93373 A28 1.88535 0.00002 0.00044 0.00061 0.00106 1.88641 A29 1.79518 0.00002 -0.00024 -0.00013 -0.00037 1.79481 A30 1.93477 0.00004 -0.00002 0.00015 0.00012 1.93490 A31 1.95448 -0.00002 0.00009 -0.00018 -0.00009 1.95438 A32 1.95406 -0.00003 0.00010 -0.00017 -0.00006 1.95400 D1 -0.00781 0.00005 0.00037 0.00079 0.00116 -0.00665 D2 3.12351 0.00003 0.00128 -0.00132 -0.00004 3.12347 D3 3.11384 0.00006 -0.00065 0.00272 0.00206 3.11591 D4 -0.03802 0.00004 0.00026 0.00060 0.00087 -0.03715 D5 1.26116 0.00007 0.01001 0.00607 0.01608 1.27724 D6 -1.84570 0.00000 0.00655 0.00725 0.01381 -1.83190 D7 -1.86216 0.00005 0.01095 0.00430 0.01525 -1.84691 D8 1.31417 -0.00001 0.00749 0.00549 0.01298 1.32715 D9 -2.11320 -0.00013 -0.01033 -0.01020 -0.02053 -2.13374 D10 1.04196 -0.00001 -0.00717 -0.00898 -0.01614 1.02582 D11 1.01873 -0.00015 -0.00947 -0.01220 -0.02167 0.99706 D12 -2.10929 -0.00003 -0.00631 -0.01097 -0.01728 -2.12656 D13 -0.02869 0.00005 -0.00054 0.00289 0.00235 -0.02634 D14 3.11534 -0.00006 -0.00200 0.00100 -0.00100 3.11434 D15 3.12735 0.00018 0.00283 0.00420 0.00702 3.13437 D16 -0.01181 0.00007 0.00137 0.00231 0.00367 -0.00813 D17 -0.05969 0.00015 -0.01751 -0.00136 -0.01888 -0.07857 D18 3.09223 0.00003 -0.01676 -0.00196 -0.01872 3.07351 D19 3.08415 0.00005 -0.01886 -0.00311 -0.02197 3.06219 D20 -0.04711 -0.00007 -0.01811 -0.00371 -0.02182 -0.06892 D21 3.14154 0.00003 0.00055 0.00060 0.00115 -3.14049 D22 0.03220 -0.00003 -0.00267 0.00170 -0.00096 0.03124 D23 -0.66811 -0.00007 -0.00869 -0.00790 -0.01660 -0.68471 D24 1.45464 -0.00002 -0.00867 -0.00750 -0.01617 1.43847 D25 -2.75981 -0.00004 -0.00848 -0.00748 -0.01596 -2.77578 D26 -3.13053 0.00005 -0.00141 0.00026 -0.00115 -3.13168 D27 0.02046 -0.00005 -0.00073 -0.00028 -0.00101 0.01945 D28 -0.70686 -0.00005 -0.00963 -0.00802 -0.01765 -0.72451 D29 1.41651 -0.00004 -0.00958 -0.00785 -0.01743 1.39908 D30 -2.79693 -0.00003 -0.00942 -0.00766 -0.01708 -2.81401 Item Value Threshold Converged? Maximum Force 0.000622 0.000450 NO RMS Force 0.000134 0.000300 YES Maximum Displacement 0.112367 0.001800 NO RMS Displacement 0.025619 0.001200 NO Predicted change in Energy=-7.224178D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.356241 1.092001 0.574116 2 1 0 3.309027 1.453743 0.975150 3 6 0 1.494627 1.890210 -0.059795 4 1 0 1.715733 2.958224 -0.196701 5 6 0 0.212925 1.466728 -0.639450 6 1 0 0.102853 1.667641 -1.716477 7 6 0 -0.768954 0.898225 0.069799 8 1 0 -0.695514 0.676405 1.140138 9 6 0 2.125332 -0.350578 0.830319 10 8 0 1.842319 -0.891358 1.872270 11 8 0 2.324363 -1.053547 -0.335943 12 6 0 -2.046677 0.528363 -0.573947 13 8 0 -2.422154 0.723914 -1.708173 14 8 0 -2.837155 -0.112116 0.355161 15 6 0 -4.140500 -0.567237 -0.097670 16 1 0 -4.612262 0.186456 -0.738003 17 1 0 -4.006945 -1.508716 -0.638639 18 1 0 -4.687129 -0.708194 0.840784 19 6 0 2.139208 -2.494358 -0.274610 20 1 0 2.535389 -2.897871 0.663908 21 1 0 1.069242 -2.703562 -0.367811 22 1 0 2.702999 -2.849279 -1.143657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095210 0.000000 3 C 1.334677 2.133931 0.000000 4 H 2.118301 2.485012 1.099220 0.000000 5 C 2.491379 3.491840 1.469046 2.163104 0.000000 6 H 3.264343 4.191677 2.175125 2.564509 1.101122 7 C 3.171550 4.214047 2.474798 3.238562 1.338026 8 H 3.131503 4.082625 2.776667 3.578820 2.148675 9 C 1.483237 2.162796 2.492233 3.488654 3.019954 10 O 2.425496 2.907844 3.404539 4.372178 3.811066 11 O 2.330793 2.995835 3.070900 4.060064 3.301828 12 C 4.584913 5.651513 3.828814 4.494693 2.447575 13 O 5.308239 6.370190 4.406651 4.939514 2.938977 14 O 5.335655 6.372744 4.790181 5.519088 3.575611 15 C 6.738844 7.792994 6.147775 6.836238 4.835581 16 H 7.148546 8.202910 6.376271 6.929591 4.993119 17 H 6.980304 8.056297 6.492692 7.273094 5.163387 18 H 7.274674 8.284356 6.765859 7.450882 5.561646 19 C 3.691803 4.303240 4.436899 5.469557 4.419715 20 H 3.994901 4.430793 4.953045 5.975477 5.112954 21 H 4.117025 4.909518 4.623697 5.701145 4.265957 22 H 4.313313 4.834522 5.009758 5.966448 5.008254 6 7 8 9 10 6 H 0.000000 7 C 2.131391 0.000000 8 H 3.127329 1.095548 0.000000 9 C 3.827505 3.242651 3.017922 0.000000 10 O 4.738493 3.642836 3.071561 1.207560 0.000000 11 O 3.774366 3.680033 3.780370 1.376206 2.266026 12 C 2.687714 1.477763 2.187612 4.488893 4.808729 13 O 2.695617 2.434059 3.331130 5.317716 5.797793 14 O 4.012838 2.319414 2.413417 4.990884 4.980594 15 C 5.061745 3.680075 3.866102 6.337883 6.307126 16 H 5.038217 3.991263 4.371314 6.938531 7.045340 17 H 5.304848 4.096320 4.347916 6.411235 6.395285 18 H 5.926897 4.304312 4.235531 6.821849 6.612957 19 C 4.852624 4.481701 4.482287 2.411815 2.695709 20 H 5.694503 5.067740 4.841588 2.585448 2.442659 21 H 4.675492 4.067350 4.100299 2.843831 2.983235 22 H 5.243228 5.250782 5.403337 3.236322 3.697301 11 12 13 14 15 11 O 0.000000 12 C 4.654576 0.000000 13 O 5.250886 1.210658 0.000000 14 O 5.291992 1.377792 2.264624 0.000000 15 C 6.487505 2.410658 2.685797 1.452893 0.000000 16 H 7.058046 2.593461 2.454926 2.105981 1.095736 17 H 6.354861 2.827813 2.939405 2.075220 1.094014 18 H 7.117933 3.240760 3.698409 2.003382 1.095157 19 C 1.453954 5.171855 5.763541 5.553007 6.571137 20 H 2.108498 5.853776 6.581894 6.059702 7.111916 21 H 2.073377 4.494084 5.072870 4.743229 5.637223 22 H 2.005099 5.855976 6.273243 6.358602 7.289395 16 17 18 19 20 16 H 0.000000 17 H 1.802745 0.000000 18 H 1.816197 1.814436 0.000000 19 C 7.279001 6.235319 7.143765 0.000000 20 H 7.909952 6.813847 7.549221 1.095718 0.000000 21 H 6.385040 5.221942 6.211120 1.094203 1.803271 22 H 7.930528 6.861158 7.945832 1.095021 1.815969 21 22 21 H 0.000000 22 H 1.814478 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 -2.302852 1.330696 -0.402873 2 1 0 -3.256864 1.767329 -0.717035 3 6 0 -1.259217 2.075970 -0.033068 4 1 0 -1.323581 3.173292 -0.038090 5 6 0 0.038332 1.556036 0.418741 6 1 0 0.345201 1.886375 1.423319 7 6 0 0.815647 0.758584 -0.322990 8 1 0 0.543190 0.403389 -1.322904 9 6 0 -2.293807 -0.151558 -0.456112 10 8 0 -2.251420 -0.866879 -1.428079 11 8 0 -2.385136 -0.649640 0.823542 12 6 0 2.126218 0.300650 0.183454 13 8 0 2.701603 0.595265 1.207088 14 8 0 2.671699 -0.570125 -0.734430 15 6 0 3.966029 -1.141783 -0.404555 16 1 0 4.623530 -0.382816 0.033965 17 1 0 3.808406 -1.969765 0.292917 18 1 0 4.331990 -1.489186 -1.376538 19 6 0 -2.389085 -2.096504 0.966898 20 1 0 -2.978314 -2.564709 0.170538 21 1 0 -1.351678 -2.443363 0.939379 22 1 0 -2.843441 -2.242058 1.952517 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4157977 0.4754582 0.4195103 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 406.6885772318 Hartrees. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\Reactant\jjb215_fw_reactant_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.004607 -0.000264 -0.000080 Ang= 0.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=907364. 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) = -0.224149172061 A.U. after 12 cycles NFock= 11 Conv=0.55D-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 0.000207024 -0.000004496 0.000114540 2 1 -0.000091265 -0.000025141 -0.000038552 3 6 -0.000054742 0.000265419 -0.000108337 4 1 0.000050361 -0.000161611 -0.000037290 5 6 -0.000113733 0.000035075 0.000005179 6 1 -0.000021805 0.000065010 0.000087065 7 6 0.000070396 -0.000143311 -0.000169828 8 1 0.000014549 -0.000068794 0.000057796 9 6 -0.000169141 -0.000114863 0.000089628 10 8 0.000011084 0.000023350 -0.000063853 11 8 0.000148236 0.000010223 0.000010576 12 6 -0.000047117 0.000241095 0.000008773 13 8 0.000060062 -0.000165870 -0.000004575 14 8 -0.000073079 0.000053243 0.000069050 15 6 0.000052941 -0.000044573 -0.000033253 16 1 0.000008524 0.000012494 0.000026728 17 1 -0.000023995 0.000008581 -0.000019907 18 1 0.000013451 -0.000014025 0.000006306 19 6 -0.000058082 0.000023965 0.000043217 20 1 0.000032873 0.000021932 -0.000029016 21 1 -0.000002954 -0.000017325 0.000001867 22 1 -0.000013587 -0.000000376 -0.000016115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000265419 RMS 0.000084326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000144249 RMS 0.000049539 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= -1.16D-05 DEPred=-7.22D-06 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 7.59D-02 DXNew= 8.4853D-01 2.2776D-01 Trust test= 1.61D+00 RLast= 7.59D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00056 0.00698 0.00977 0.00989 0.01071 Eigenvalues --- 0.01897 0.01978 0.02057 0.02074 0.02127 Eigenvalues --- 0.02587 0.02920 0.03267 0.04968 0.06122 Eigenvalues --- 0.10247 0.10272 0.10908 0.10917 0.15795 Eigenvalues --- 0.15964 0.15998 0.16000 0.16000 0.16002 Eigenvalues --- 0.16004 0.16009 0.16027 0.16080 0.18569 Eigenvalues --- 0.21879 0.22052 0.22097 0.24886 0.24953 Eigenvalues --- 0.24989 0.25000 0.25022 0.25092 0.33591 Eigenvalues --- 0.33832 0.34103 0.34133 0.34153 0.34216 Eigenvalues --- 0.34228 0.34302 0.34326 0.34361 0.34779 Eigenvalues --- 0.35134 0.37676 0.37824 0.38038 0.49438 Eigenvalues --- 0.49829 0.57932 0.61450 0.99717 1.01146 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.18251442D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.89187 -0.79240 -0.04174 -0.07709 0.01935 Iteration 1 RMS(Cart)= 0.04225589 RMS(Int)= 0.00112259 Iteration 2 RMS(Cart)= 0.00128020 RMS(Int)= 0.00000130 Iteration 3 RMS(Cart)= 0.00000135 RMS(Int)= 0.00000105 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06965 -0.00010 -0.00162 -0.00028 -0.00190 2.06775 R2 2.52217 0.00014 0.00070 0.00039 0.00110 2.52327 R3 2.80291 0.00007 0.00057 0.00031 0.00088 2.80379 R4 2.07722 -0.00014 -0.00183 -0.00040 -0.00222 2.07500 R5 2.77609 0.00005 0.00055 0.00012 0.00067 2.77676 R6 2.08082 -0.00007 -0.00077 -0.00022 -0.00100 2.07982 R7 2.52850 -0.00004 0.00014 -0.00008 0.00007 2.52857 R8 2.07028 0.00007 0.00047 0.00030 0.00077 2.07105 R9 2.79257 -0.00004 0.00014 -0.00016 -0.00002 2.79254 R10 2.28196 -0.00007 -0.00025 -0.00008 -0.00032 2.28164 R11 2.60065 -0.00001 0.00012 -0.00004 0.00008 2.60073 R12 2.74757 -0.00002 -0.00006 -0.00010 -0.00016 2.74742 R13 2.28781 -0.00004 -0.00007 -0.00004 -0.00011 2.28770 R14 2.60365 0.00004 0.00002 0.00005 0.00007 2.60372 R15 2.74557 -0.00003 -0.00003 -0.00010 -0.00012 2.74545 R16 2.07064 -0.00001 -0.00013 -0.00009 -0.00022 2.07042 R17 2.06739 0.00000 -0.00008 -0.00001 -0.00008 2.06730 R18 2.06955 0.00000 0.00004 0.00002 0.00006 2.06960 R19 2.07061 -0.00002 -0.00005 -0.00012 -0.00017 2.07043 R20 2.06774 0.00001 0.00007 0.00001 0.00008 2.06782 R21 2.06929 0.00001 -0.00004 0.00003 -0.00001 2.06928 A1 2.13885 0.00000 0.00011 0.00008 0.00018 2.13903 A2 1.97515 0.00002 0.00040 0.00022 0.00062 1.97577 A3 2.16905 -0.00003 -0.00050 -0.00031 -0.00081 2.16824 A4 2.10642 -0.00001 -0.00067 -0.00022 -0.00089 2.10553 A5 2.18737 -0.00006 -0.00039 -0.00034 -0.00073 2.18664 A6 1.98935 0.00008 0.00105 0.00057 0.00162 1.99097 A7 2.00486 0.00001 -0.00018 0.00011 -0.00007 2.00479 A8 2.15744 -0.00003 0.00042 -0.00002 0.00040 2.15783 A9 2.12074 0.00002 -0.00030 -0.00007 -0.00037 2.12037 A10 2.15881 -0.00002 -0.00011 -0.00004 -0.00016 2.15865 A11 2.10589 0.00006 0.00043 0.00022 0.00065 2.10654 A12 2.01848 -0.00004 -0.00032 -0.00018 -0.00050 2.01798 A13 2.24092 0.00004 0.00028 0.00032 0.00059 2.24151 A14 1.90488 -0.00007 -0.00031 -0.00041 -0.00072 1.90416 A15 2.13692 0.00002 0.00010 0.00008 0.00018 2.13710 A16 2.03982 -0.00004 -0.00045 -0.00039 -0.00084 2.03898 A17 2.25991 0.00004 -0.00005 0.00015 0.00010 2.26001 A18 1.89510 -0.00003 0.00035 -0.00008 0.00027 1.89537 A19 2.12813 -0.00001 -0.00030 -0.00007 -0.00037 2.12776 A20 2.03769 -0.00004 -0.00033 -0.00036 -0.00070 2.03699 A21 1.93146 -0.00003 -0.00087 -0.00053 -0.00140 1.93006 A22 1.89039 0.00005 0.00142 0.00083 0.00225 1.89264 A23 1.79363 -0.00002 -0.00055 -0.00037 -0.00091 1.79272 A24 1.93428 0.00000 -0.00014 -0.00006 -0.00019 1.93408 A25 1.95455 0.00001 0.00011 0.00006 0.00018 1.95473 A26 1.95400 0.00000 0.00003 0.00005 0.00008 1.95409 A27 1.93373 -0.00004 -0.00071 -0.00054 -0.00125 1.93248 A28 1.88641 0.00004 0.00113 0.00076 0.00189 1.88829 A29 1.79481 -0.00001 -0.00043 -0.00032 -0.00075 1.79406 A30 1.93490 0.00002 0.00004 0.00013 0.00018 1.93507 A31 1.95438 0.00000 -0.00003 -0.00001 -0.00003 1.95435 A32 1.95400 -0.00001 0.00000 -0.00004 -0.00004 1.95396 D1 -0.00665 0.00002 0.00085 0.00043 0.00128 -0.00537 D2 3.12347 0.00004 -0.00014 0.00195 0.00181 3.12528 D3 3.11591 0.00000 0.00157 -0.00075 0.00082 3.11672 D4 -0.03715 0.00002 0.00058 0.00077 0.00134 -0.03581 D5 1.27724 0.00000 0.01712 0.00881 0.02592 1.30316 D6 -1.83190 0.00005 0.01469 0.00936 0.02405 -1.80784 D7 -1.84691 0.00002 0.01646 0.00989 0.02635 -1.82055 D8 1.32715 0.00006 0.01403 0.01045 0.02448 1.35163 D9 -2.13374 -0.00008 -0.02093 -0.01476 -0.03569 -2.16943 D10 1.02582 -0.00009 -0.01681 -0.01601 -0.03281 0.99301 D11 0.99706 -0.00007 -0.02188 -0.01333 -0.03521 0.96185 D12 -2.12656 -0.00008 -0.01775 -0.01458 -0.03233 -2.15890 D13 -0.02634 0.00002 0.00211 0.00100 0.00311 -0.02323 D14 3.11434 0.00001 -0.00086 0.00188 0.00102 3.11536 D15 3.13437 0.00001 0.00650 -0.00033 0.00617 3.14054 D16 -0.00813 0.00000 0.00353 0.00054 0.00408 -0.00406 D17 -0.07857 0.00013 -0.02342 -0.00150 -0.02491 -0.10348 D18 3.07351 0.00001 -0.02277 -0.00169 -0.02446 3.04905 D19 3.06219 0.00013 -0.02615 -0.00069 -0.02684 3.03534 D20 -0.06892 0.00000 -0.02551 -0.00088 -0.02639 -0.09531 D21 -3.14049 -0.00003 0.00125 -0.00049 0.00076 -3.13973 D22 0.03124 0.00001 -0.00101 0.00002 -0.00099 0.03025 D23 -0.68471 -0.00006 -0.01740 -0.01066 -0.02806 -0.71277 D24 1.43847 -0.00003 -0.01706 -0.01034 -0.02740 1.41107 D25 -2.77578 -0.00003 -0.01678 -0.01021 -0.02700 -2.80277 D26 -3.13168 0.00006 -0.00142 -0.00031 -0.00173 -3.13341 D27 0.01945 -0.00005 -0.00083 -0.00049 -0.00132 0.01812 D28 -0.72451 -0.00005 -0.01868 -0.01104 -0.02972 -0.75423 D29 1.39908 -0.00004 -0.01847 -0.01090 -0.02937 1.36970 D30 -2.81401 -0.00003 -0.01809 -0.01066 -0.02875 -2.84276 Item Value Threshold Converged? Maximum Force 0.000144 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.181096 0.001800 NO RMS Displacement 0.042557 0.001200 NO Predicted change in Energy=-8.339545D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.356659 1.091749 0.562181 2 1 0 3.314253 1.443241 0.958096 3 6 0 1.503457 1.897189 -0.075175 4 1 0 1.739177 2.959779 -0.220217 5 6 0 0.213756 1.485887 -0.646691 6 1 0 0.088698 1.711396 -1.716651 7 6 0 -0.759351 0.903107 0.063126 8 1 0 -0.673252 0.661685 1.128686 9 6 0 2.106335 -0.346203 0.828650 10 8 0 1.794520 -0.873433 1.869126 11 8 0 2.323303 -1.062651 -0.326202 12 6 0 -2.045216 0.545521 -0.571247 13 8 0 -2.444600 0.783270 -1.689066 14 8 0 -2.811327 -0.141217 0.345199 15 6 0 -4.118885 -0.589547 -0.102017 16 1 0 -4.620809 0.197801 -0.675197 17 1 0 -3.986862 -1.489163 -0.710318 18 1 0 -4.635265 -0.804026 0.839676 19 6 0 2.121947 -2.500686 -0.253764 20 1 0 2.519731 -2.901035 0.685323 21 1 0 1.049454 -2.700197 -0.339363 22 1 0 2.677246 -2.867371 -1.123385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094204 0.000000 3 C 1.335256 2.133706 0.000000 4 H 2.117302 2.483783 1.098043 0.000000 5 C 2.491736 3.491453 1.469398 2.163596 0.000000 6 H 3.274245 4.198855 2.174973 2.553792 1.100595 7 C 3.161353 4.205587 2.475404 3.248511 1.338061 8 H 3.112273 4.066956 2.777376 3.594523 2.148966 9 C 1.483702 2.162852 2.492623 3.487757 3.019113 10 O 2.426118 2.916598 3.397259 4.365997 3.794014 11 O 2.330617 2.985112 3.081528 4.066003 3.323845 12 C 4.578157 5.645237 3.829644 4.502609 2.448046 13 O 5.311813 6.372396 4.408245 4.939504 2.940591 14 O 5.317458 6.356798 4.790530 5.535608 3.575254 15 C 6.723138 7.778664 6.147789 6.850444 4.834860 16 H 7.142500 8.196583 6.383932 6.948737 5.003298 17 H 6.965674 8.042940 6.481852 7.267793 5.147831 18 H 7.249687 8.261905 6.768857 7.478175 5.564709 19 C 3.691401 4.294736 4.444742 5.473967 4.437155 20 H 3.998009 4.424749 4.963278 5.981506 5.131945 21 H 4.111012 4.897018 4.627297 5.703091 4.279736 22 H 4.314920 4.829049 5.017724 5.970876 5.024627 6 7 8 9 10 6 H 0.000000 7 C 2.130757 0.000000 8 H 3.127045 1.095954 0.000000 9 C 3.844884 3.218534 2.971863 0.000000 10 O 4.738034 3.597219 2.999123 1.207390 0.000000 11 O 3.823891 3.676756 3.750917 1.376247 2.266028 12 C 2.687899 1.477751 2.187590 4.471047 4.765755 13 O 2.698107 2.434052 3.330493 5.322182 5.777156 14 O 4.011676 2.319652 2.414512 4.945619 4.906355 15 C 5.060152 3.679913 3.866859 6.299105 6.239740 16 H 5.055201 3.994176 4.364904 6.914620 6.984093 17 H 5.278871 4.091211 4.357533 6.387632 6.360584 18 H 5.931103 4.305815 4.234310 6.757137 6.512044 19 C 4.900589 4.470805 4.441272 2.411153 2.694777 20 H 5.740551 5.060731 4.804652 2.592027 2.457333 21 H 4.720395 4.051861 4.052794 2.832409 2.961353 22 H 5.293170 5.237796 5.362080 3.239239 3.702717 11 12 13 14 15 11 O 0.000000 12 C 4.661569 0.000000 13 O 5.291288 1.210600 0.000000 14 O 5.259682 1.377828 2.264376 0.000000 15 C 6.463426 2.410116 2.684507 1.452828 0.000000 16 H 7.066203 2.601037 2.471151 2.104843 1.095618 17 H 6.336217 2.815896 2.915557 2.076767 1.093970 18 H 7.060300 3.243506 3.703114 2.002641 1.095187 19 C 1.453870 5.171597 5.804982 5.501186 6.528664 20 H 2.107469 5.856317 6.622417 6.012692 7.073479 21 H 2.074710 4.490594 5.115140 4.682162 5.587746 22 H 2.004443 5.852720 6.315099 6.301833 7.240101 16 17 18 19 20 16 H 0.000000 17 H 1.802490 0.000000 18 H 1.816233 1.814475 0.000000 19 C 7.274901 6.208798 7.052246 0.000000 20 H 7.901968 6.802716 7.457562 1.095626 0.000000 21 H 6.376760 5.193139 6.107506 1.094245 1.803338 22 H 7.928288 6.817655 7.847536 1.095014 1.815867 21 22 21 H 0.000000 22 H 1.814482 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 -2.304814 1.324390 -0.404410 2 1 0 -3.264100 1.748896 -0.715615 3 6 0 -1.267182 2.082648 -0.042096 4 1 0 -1.344656 3.177925 -0.050191 5 6 0 0.038625 1.577402 0.403690 6 1 0 0.363335 1.941218 1.390356 7 6 0 0.804270 0.757359 -0.325506 8 1 0 0.516479 0.372926 -1.310647 9 6 0 -2.278660 -0.158313 -0.452188 10 8 0 -2.207655 -0.876831 -1.419907 11 8 0 -2.389815 -0.652158 0.827585 12 6 0 2.123140 0.314688 0.172862 13 8 0 2.725727 0.657375 1.165338 14 8 0 2.639706 -0.607784 -0.710662 15 6 0 3.938174 -1.170643 -0.382210 16 1 0 4.619216 -0.388132 -0.029738 17 1 0 3.798562 -1.938655 0.384234 18 1 0 4.263729 -1.598580 -1.336316 19 6 0 -2.379915 -2.098409 0.975900 20 1 0 -2.971572 -2.573253 0.185418 21 1 0 -1.340297 -2.438158 0.942202 22 1 0 -2.826228 -2.243741 1.965213 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4082659 0.4803841 0.4207639 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 406.9679049078 Hartrees. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\Reactant\jjb215_fw_reactant_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.006603 -0.000330 -0.000192 Ang= 0.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=907364. 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) = -0.224160642574 A.U. after 13 cycles NFock= 12 Conv=0.45D-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 -0.000504159 -0.000046992 -0.000145534 2 1 0.000319291 0.000102074 0.000059111 3 6 -0.000078797 -0.000729441 0.000172859 4 1 0.000086253 0.000325269 -0.000128261 5 6 0.000140564 0.000368543 0.000241664 6 1 -0.000006656 -0.000040050 -0.000148624 7 6 0.000022825 -0.000118490 0.000031886 8 1 0.000081465 -0.000196743 -0.000044988 9 6 -0.000177036 0.000212220 -0.000244599 10 8 0.000000158 -0.000050560 0.000119820 11 8 0.000180020 0.000073806 0.000079296 12 6 -0.000092262 0.000317411 0.000059367 13 8 0.000082202 -0.000187332 -0.000113954 14 8 -0.000024752 0.000064090 0.000096562 15 6 0.000016676 -0.000044344 -0.000026079 16 1 0.000011776 0.000009267 0.000019697 17 1 -0.000022098 -0.000005810 -0.000035961 18 1 0.000012116 -0.000009160 0.000010396 19 6 -0.000052477 -0.000036699 0.000034782 20 1 -0.000002190 0.000021111 -0.000029691 21 1 0.000009372 -0.000033278 0.000026371 22 1 -0.000002292 0.000005107 -0.000034118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000729441 RMS 0.000164515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000359623 RMS 0.000092476 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 2 3 4 5 6 7 8 9 DE= -1.15D-05 DEPred=-8.34D-06 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 1.22D-01 DXNew= 8.4853D-01 3.6458D-01 Trust test= 1.38D+00 RLast= 1.22D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00039 0.00438 0.00985 0.00992 0.01074 Eigenvalues --- 0.01906 0.01978 0.02063 0.02074 0.02140 Eigenvalues --- 0.02652 0.02929 0.03492 0.05060 0.05765 Eigenvalues --- 0.10253 0.10268 0.10908 0.10917 0.15782 Eigenvalues --- 0.15991 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16005 0.16020 0.16068 0.16136 0.18867 Eigenvalues --- 0.21965 0.22060 0.22193 0.24913 0.24969 Eigenvalues --- 0.24990 0.25003 0.25023 0.25079 0.33663 Eigenvalues --- 0.34062 0.34106 0.34136 0.34156 0.34216 Eigenvalues --- 0.34228 0.34308 0.34330 0.34378 0.34954 Eigenvalues --- 0.36367 0.37765 0.37913 0.44136 0.49435 Eigenvalues --- 0.49923 0.58230 0.67665 0.99808 1.01917 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.67600696D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.83452 -0.75609 -0.19316 0.06662 0.04811 Iteration 1 RMS(Cart)= 0.04821881 RMS(Int)= 0.00151156 Iteration 2 RMS(Cart)= 0.00172948 RMS(Int)= 0.00000164 Iteration 3 RMS(Cart)= 0.00000250 RMS(Int)= 0.00000080 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06775 0.00033 -0.00169 0.00004 -0.00165 2.06610 R2 2.52327 -0.00036 0.00092 -0.00007 0.00085 2.52412 R3 2.80379 -0.00019 0.00073 -0.00011 0.00062 2.80441 R4 2.07500 0.00035 -0.00200 -0.00001 -0.00201 2.07299 R5 2.77676 -0.00027 0.00058 -0.00024 0.00034 2.77710 R6 2.07982 0.00014 -0.00089 -0.00005 -0.00095 2.07888 R7 2.52857 0.00001 0.00006 0.00016 0.00022 2.52878 R8 2.07105 0.00001 0.00067 0.00033 0.00100 2.07205 R9 2.79254 -0.00002 -0.00002 0.00009 0.00007 2.79261 R10 2.28164 0.00013 -0.00028 0.00000 -0.00028 2.28135 R11 2.60073 -0.00006 0.00007 -0.00005 0.00002 2.60075 R12 2.74742 0.00005 -0.00013 0.00010 -0.00003 2.74739 R13 2.28770 0.00004 -0.00011 -0.00001 -0.00012 2.28758 R14 2.60372 0.00004 0.00009 0.00010 0.00019 2.60391 R15 2.74545 0.00001 -0.00011 0.00003 -0.00008 2.74537 R16 2.07042 -0.00001 -0.00018 -0.00011 -0.00029 2.07013 R17 2.06730 0.00002 -0.00007 0.00001 -0.00006 2.06725 R18 2.06960 0.00001 0.00004 0.00005 0.00009 2.06969 R19 2.07043 -0.00003 -0.00014 -0.00013 -0.00027 2.07017 R20 2.06782 -0.00001 0.00008 0.00001 0.00009 2.06791 R21 2.06928 0.00002 -0.00001 0.00006 0.00005 2.06933 A1 2.13903 0.00000 0.00014 -0.00004 0.00010 2.13913 A2 1.97577 0.00003 0.00050 0.00017 0.00067 1.97644 A3 2.16824 -0.00003 -0.00065 -0.00011 -0.00076 2.16748 A4 2.10553 0.00000 -0.00074 -0.00052 -0.00126 2.10427 A5 2.18664 0.00005 -0.00069 0.00033 -0.00036 2.18628 A6 1.99097 -0.00005 0.00143 0.00018 0.00162 1.99258 A7 2.00479 0.00003 -0.00009 0.00011 0.00001 2.00480 A8 2.15783 -0.00003 0.00025 0.00028 0.00054 2.15837 A9 2.12037 0.00000 -0.00020 -0.00040 -0.00060 2.11977 A10 2.15865 0.00002 -0.00015 0.00006 -0.00010 2.15856 A11 2.10654 -0.00005 0.00066 -0.00002 0.00064 2.10718 A12 2.01798 0.00003 -0.00050 -0.00004 -0.00055 2.01744 A13 2.24151 0.00000 0.00048 0.00014 0.00062 2.24213 A14 1.90416 -0.00002 -0.00064 -0.00024 -0.00088 1.90328 A15 2.13710 0.00002 0.00019 0.00008 0.00028 2.13738 A16 2.03898 0.00000 -0.00065 -0.00024 -0.00089 2.03809 A17 2.26001 0.00002 0.00013 0.00009 0.00022 2.26023 A18 1.89537 -0.00005 0.00018 0.00004 0.00022 1.89559 A19 2.12776 0.00003 -0.00031 -0.00013 -0.00044 2.12732 A20 2.03699 -0.00003 -0.00053 -0.00026 -0.00080 2.03619 A21 1.93006 -0.00004 -0.00110 -0.00072 -0.00182 1.92824 A22 1.89264 0.00005 0.00178 0.00109 0.00287 1.89551 A23 1.79272 -0.00002 -0.00070 -0.00034 -0.00104 1.79167 A24 1.93408 -0.00001 -0.00014 -0.00016 -0.00029 1.93379 A25 1.95473 0.00001 0.00011 0.00006 0.00017 1.95490 A26 1.95409 0.00000 0.00005 0.00008 0.00013 1.95422 A27 1.93248 -0.00003 -0.00098 -0.00062 -0.00160 1.93088 A28 1.88829 0.00006 0.00148 0.00105 0.00253 1.89083 A29 1.79406 -0.00002 -0.00056 -0.00039 -0.00095 1.79312 A30 1.93507 -0.00002 0.00022 -0.00006 0.00015 1.93523 A31 1.95435 0.00001 -0.00009 0.00005 -0.00003 1.95432 A32 1.95396 -0.00001 -0.00009 -0.00003 -0.00012 1.95384 D1 -0.00537 -0.00001 0.00131 0.00033 0.00163 -0.00374 D2 3.12528 -0.00001 0.00157 -0.00066 0.00091 3.12619 D3 3.11672 0.00001 0.00109 0.00177 0.00286 3.11959 D4 -0.03581 0.00000 0.00135 0.00079 0.00214 -0.03367 D5 1.30316 -0.00001 0.02011 0.01524 0.03535 1.33851 D6 -1.80784 0.00011 0.01893 0.01577 0.03470 -1.77314 D7 -1.82055 -0.00002 0.02031 0.01391 0.03422 -1.78633 D8 1.35163 0.00010 0.01913 0.01444 0.03358 1.38521 D9 -2.16943 -0.00003 -0.02876 -0.01817 -0.04693 -2.21636 D10 0.99301 -0.00012 -0.02630 -0.01802 -0.04432 0.94869 D11 0.96185 -0.00004 -0.02852 -0.01910 -0.04763 0.91422 D12 -2.15890 -0.00012 -0.02606 -0.01895 -0.04502 -2.20391 D13 -0.02323 -0.00003 0.00274 -0.00004 0.00270 -0.02054 D14 3.11536 0.00002 0.00075 -0.00008 0.00068 3.11603 D15 3.14054 -0.00012 0.00535 0.00012 0.00547 -3.13718 D16 -0.00406 -0.00007 0.00337 0.00008 0.00345 -0.00061 D17 -0.10348 0.00015 -0.01574 -0.00199 -0.01773 -0.12121 D18 3.04905 -0.00001 -0.01634 -0.00157 -0.01791 3.03114 D19 3.03534 0.00020 -0.01757 -0.00203 -0.01960 3.01574 D20 -0.09531 0.00004 -0.01817 -0.00160 -0.01977 -0.11508 D21 -3.13973 -0.00007 0.00042 -0.00079 -0.00037 -3.14010 D22 0.03025 0.00004 -0.00068 -0.00030 -0.00098 0.02928 D23 -0.71277 -0.00004 -0.02217 -0.01410 -0.03627 -0.74904 D24 1.41107 -0.00004 -0.02155 -0.01388 -0.03543 1.37564 D25 -2.80277 -0.00003 -0.02128 -0.01365 -0.03493 -2.83770 D26 -3.13341 0.00008 -0.00090 -0.00096 -0.00185 -3.13527 D27 0.01812 -0.00006 -0.00145 -0.00057 -0.00201 0.01611 D28 -0.75423 -0.00004 -0.02331 -0.01471 -0.03801 -0.79224 D29 1.36970 -0.00004 -0.02301 -0.01464 -0.03766 1.33205 D30 -2.84276 -0.00002 -0.02253 -0.01425 -0.03677 -2.87953 Item Value Threshold Converged? Maximum Force 0.000360 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.197154 0.001800 NO RMS Displacement 0.048655 0.001200 NO Predicted change in Energy=-8.258670D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.355370 1.090965 0.547556 2 1 0 3.319486 1.430203 0.935850 3 6 0 1.511714 1.904705 -0.092898 4 1 0 1.765114 2.960610 -0.248513 5 6 0 0.212456 1.508777 -0.653992 6 1 0 0.067603 1.768158 -1.713212 7 6 0 -0.748098 0.903595 0.054390 8 1 0 -0.644507 0.632440 1.111753 9 6 0 2.083230 -0.341171 0.825532 10 8 0 1.735925 -0.851997 1.862770 11 8 0 2.326478 -1.074000 -0.313712 12 6 0 -2.044270 0.562448 -0.568036 13 8 0 -2.469946 0.846003 -1.665214 14 8 0 -2.784650 -0.172187 0.332429 15 6 0 -4.098347 -0.609889 -0.107125 16 1 0 -4.631729 0.211565 -0.597799 17 1 0 -3.974089 -1.455242 -0.790237 18 1 0 -4.578175 -0.908355 0.831075 19 6 0 2.109363 -2.509003 -0.228163 20 1 0 2.509893 -2.904643 0.711588 21 1 0 1.034571 -2.699750 -0.305040 22 1 0 2.655575 -2.888136 -1.098233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093332 0.000000 3 C 1.335705 2.133428 0.000000 4 H 2.116058 2.482124 1.096980 0.000000 5 C 2.492061 3.491047 1.469577 2.164020 0.000000 6 H 3.286874 4.207908 2.174746 2.539454 1.100094 7 C 3.147988 4.195179 2.476017 3.261793 1.338175 8 H 3.086718 4.047297 2.778332 3.616210 2.149467 9 C 1.484030 2.162929 2.492810 3.486621 3.018459 10 O 2.426645 2.928359 3.387376 4.358250 3.772043 11 O 2.330170 2.969596 3.096011 4.073998 3.354940 12 C 4.569541 5.637779 3.830460 4.512724 2.448619 13 O 5.314135 6.373723 4.409835 4.941087 2.942298 14 O 5.297323 6.339736 4.790942 5.554482 3.575096 15 C 6.706115 7.763635 6.147859 6.866486 4.834339 16 H 7.134755 8.188955 6.392459 6.971288 5.015181 17 H 6.952331 8.031277 6.470669 7.261657 5.131387 18 H 7.221614 8.237286 6.771542 7.508110 5.567593 19 C 3.690804 4.282134 4.456041 5.480474 4.463423 20 H 4.001958 4.415498 4.977287 5.989799 5.159584 21 H 4.103773 4.880282 4.633969 5.707589 4.302249 22 H 4.316479 4.819369 5.028960 5.976854 5.049656 6 7 8 9 10 6 H 0.000000 7 C 2.130083 0.000000 8 H 3.126881 1.096482 0.000000 9 C 3.867459 3.187557 2.910393 0.000000 10 O 4.736682 3.538744 2.904141 1.207240 0.000000 11 O 3.890885 3.674153 3.710882 1.376258 2.266079 12 C 2.687967 1.477788 2.187676 4.449136 4.711618 13 O 2.700338 2.434156 3.330072 5.323965 5.746235 14 O 4.010603 2.319948 2.415571 4.895708 4.820755 15 C 5.058633 3.679795 3.867565 6.257312 6.162616 16 H 5.074530 3.998356 4.358629 6.886368 6.908877 17 H 5.251425 4.084670 4.366016 6.367336 6.325077 18 H 5.934676 4.307656 4.233978 6.685510 6.398080 19 C 4.966716 4.459904 4.387236 2.410488 2.693905 20 H 5.803405 5.054611 4.756189 2.601234 2.477419 21 H 4.783323 4.036235 3.991253 2.817938 2.933511 22 H 5.362544 5.224055 5.307451 3.242758 3.709334 11 12 13 14 15 11 O 0.000000 12 C 4.673979 0.000000 13 O 5.340286 1.210538 0.000000 14 O 5.230143 1.377930 2.264139 0.000000 15 C 6.444879 2.409575 2.683086 1.452788 0.000000 16 H 7.081669 2.611312 2.493029 2.103400 1.095465 17 H 6.330053 2.800830 2.885093 2.078792 1.093940 18 H 7.000872 3.246760 3.708620 2.001830 1.095233 19 C 1.453854 5.177064 5.855873 5.452186 6.492838 20 H 2.106213 5.865029 6.671981 5.970114 7.043084 21 H 2.076574 4.493369 5.167599 4.624002 5.545588 22 H 2.003713 5.854586 6.366807 6.246537 7.196400 16 17 18 19 20 16 H 0.000000 17 H 1.802157 0.000000 18 H 1.816251 1.814569 0.000000 19 C 7.278766 6.199574 6.957530 0.000000 20 H 7.901140 6.811627 7.364792 1.095485 0.000000 21 H 6.377180 5.183714 6.000232 1.094290 1.803355 22 H 7.934947 6.789734 7.743960 1.095040 1.815749 21 22 21 H 0.000000 22 H 1.814469 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 -2.304393 1.319735 -0.404066 2 1 0 -3.269976 1.731823 -0.709366 3 6 0 -1.273396 2.091157 -0.049017 4 1 0 -1.365888 3.184204 -0.056697 5 6 0 0.041585 1.601701 0.387924 6 1 0 0.389142 2.005659 1.350332 7 6 0 0.790938 0.751953 -0.324194 8 1 0 0.482620 0.330628 -1.288403 9 6 0 -2.259955 -0.162957 -0.448732 10 8 0 -2.153168 -0.882345 -1.412321 11 8 0 -2.401241 -0.655281 0.828664 12 6 0 2.119708 0.326382 0.162753 13 8 0 2.751321 0.717982 1.118324 14 8 0 2.606108 -0.647904 -0.681564 15 6 0 3.910130 -1.200083 -0.357190 16 1 0 4.613818 -0.399028 -0.105844 17 1 0 3.796582 -1.894374 0.480528 18 1 0 4.189016 -1.716116 -1.282106 19 6 0 -2.379425 -2.101132 0.979434 20 1 0 -2.974385 -2.580127 0.194148 21 1 0 -1.338359 -2.435811 0.938917 22 1 0 -2.817875 -2.247010 1.972204 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4013637 0.4856215 0.4218513 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 407.2725442331 Hartrees. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\Reactant\jjb215_fw_reactant_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.006281 0.000048 0.000185 Ang= 0.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=907364. 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) = -0.224174677517 A.U. after 13 cycles NFock= 12 Conv=0.57D-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 -0.001002295 -0.000111088 -0.000382905 2 1 0.000678015 0.000203429 0.000164791 3 6 -0.000164245 -0.001518930 0.000302051 4 1 0.000104721 0.000787610 -0.000169703 5 6 0.000305851 0.000626096 0.000491179 6 1 -0.000016935 -0.000124641 -0.000366585 7 6 -0.000050846 -0.000090387 0.000188895 8 1 0.000122655 -0.000275727 -0.000152157 9 6 -0.000024819 0.000426410 -0.000489710 10 8 -0.000094110 -0.000141517 0.000284970 11 8 0.000174035 0.000094126 0.000147136 12 6 -0.000119038 0.000322061 0.000141550 13 8 0.000097720 -0.000176273 -0.000208052 14 8 0.000028939 0.000084643 0.000084736 15 6 -0.000008987 -0.000040782 -0.000009430 16 1 0.000019334 0.000009653 0.000013188 17 1 -0.000013362 -0.000013865 -0.000050166 18 1 0.000016581 -0.000001415 0.000009964 19 6 -0.000043145 -0.000075354 0.000014936 20 1 -0.000036161 0.000032012 -0.000022646 21 1 0.000019657 -0.000037870 0.000052173 22 1 0.000006433 0.000021809 -0.000044214 ------------------------------------------------------------------- Cartesian Forces: Max 0.001518930 RMS 0.000317863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000806384 RMS 0.000173861 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 5 6 7 8 9 10 DE= -1.40D-05 DEPred=-8.26D-06 R= 1.70D+00 TightC=F SS= 1.41D+00 RLast= 1.51D-01 DXNew= 8.4853D-01 4.5246D-01 Trust test= 1.70D+00 RLast= 1.51D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00026 0.00270 0.00987 0.01006 0.01122 Eigenvalues --- 0.01904 0.01978 0.02062 0.02074 0.02142 Eigenvalues --- 0.02655 0.02934 0.03603 0.05059 0.05505 Eigenvalues --- 0.10264 0.10271 0.10907 0.10917 0.15784 Eigenvalues --- 0.15992 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16005 0.16022 0.16067 0.16240 0.19339 Eigenvalues --- 0.22028 0.22065 0.22379 0.24942 0.24984 Eigenvalues --- 0.24994 0.25005 0.25045 0.25073 0.33668 Eigenvalues --- 0.34090 0.34113 0.34139 0.34166 0.34216 Eigenvalues --- 0.34228 0.34308 0.34329 0.34376 0.34955 Eigenvalues --- 0.36680 0.37780 0.37914 0.49100 0.49450 Eigenvalues --- 0.51417 0.58382 0.76671 0.99884 1.05256 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-3.76077966D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.11016 -2.83270 0.42710 0.35958 -0.06413 Iteration 1 RMS(Cart)= 0.08360640 RMS(Int)= 0.00464827 Iteration 2 RMS(Cart)= 0.00560740 RMS(Int)= 0.00001560 Iteration 3 RMS(Cart)= 0.00002768 RMS(Int)= 0.00000162 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06610 0.00072 -0.00167 0.00013 -0.00154 2.06456 R2 2.52412 -0.00059 0.00084 0.00054 0.00137 2.52549 R3 2.80441 -0.00032 0.00055 0.00022 0.00076 2.80517 R4 2.07299 0.00081 -0.00214 0.00017 -0.00197 2.07102 R5 2.77710 -0.00048 0.00011 -0.00008 0.00004 2.77713 R6 2.07888 0.00033 -0.00107 -0.00002 -0.00109 2.07779 R7 2.52878 0.00003 0.00035 0.00021 0.00057 2.52935 R8 2.07205 -0.00007 0.00141 0.00040 0.00182 2.07387 R9 2.79261 -0.00005 0.00012 -0.00009 0.00003 2.79265 R10 2.28135 0.00033 -0.00030 0.00010 -0.00020 2.28115 R11 2.60075 -0.00012 -0.00005 -0.00019 -0.00023 2.60052 R12 2.74739 0.00007 0.00006 -0.00007 -0.00001 2.74737 R13 2.28758 0.00011 -0.00015 -0.00002 -0.00017 2.28741 R14 2.60391 -0.00001 0.00034 -0.00003 0.00031 2.60422 R15 2.74537 0.00001 -0.00007 -0.00011 -0.00018 2.74519 R16 2.07013 -0.00001 -0.00042 -0.00016 -0.00058 2.06955 R17 2.06725 0.00004 -0.00004 0.00003 -0.00002 2.06723 R18 2.06969 0.00000 0.00014 0.00000 0.00014 2.06983 R19 2.07017 -0.00004 -0.00042 -0.00019 -0.00061 2.06956 R20 2.06791 -0.00002 0.00010 0.00003 0.00013 2.06803 R21 2.06933 0.00003 0.00012 0.00003 0.00014 2.06947 A1 2.13913 -0.00001 0.00003 -0.00026 -0.00023 2.13890 A2 1.97644 0.00000 0.00084 -0.00004 0.00080 1.97724 A3 2.16748 0.00000 -0.00083 0.00029 -0.00055 2.16693 A4 2.10427 0.00000 -0.00188 -0.00104 -0.00292 2.10135 A5 2.18628 0.00020 -0.00004 0.00127 0.00123 2.18751 A6 1.99258 -0.00020 0.00191 -0.00021 0.00170 1.99428 A7 2.00480 0.00005 0.00013 0.00004 0.00017 2.00497 A8 2.15837 0.00002 0.00078 0.00095 0.00173 2.16010 A9 2.11977 -0.00006 -0.00097 -0.00100 -0.00197 2.11780 A10 2.15856 0.00008 -0.00005 0.00030 0.00025 2.15881 A11 2.10718 -0.00017 0.00071 -0.00023 0.00049 2.10767 A12 2.01744 0.00009 -0.00067 -0.00008 -0.00075 2.01669 A13 2.24213 -0.00001 0.00081 0.00038 0.00119 2.24332 A14 1.90328 0.00002 -0.00122 -0.00025 -0.00147 1.90181 A15 2.13738 -0.00001 0.00040 -0.00008 0.00033 2.13771 A16 2.03809 0.00000 -0.00117 -0.00052 -0.00170 2.03639 A17 2.26023 -0.00001 0.00039 0.00005 0.00044 2.26067 A18 1.89559 -0.00006 0.00020 0.00007 0.00027 1.89586 A19 2.12732 0.00007 -0.00059 -0.00010 -0.00069 2.12663 A20 2.03619 -0.00004 -0.00111 -0.00046 -0.00156 2.03463 A21 1.92824 -0.00004 -0.00261 -0.00111 -0.00372 1.92452 A22 1.89551 0.00004 0.00406 0.00136 0.00542 1.90093 A23 1.79167 -0.00002 -0.00140 -0.00044 -0.00185 1.78982 A24 1.93379 -0.00001 -0.00045 -0.00012 -0.00057 1.93322 A25 1.95490 0.00001 0.00022 0.00011 0.00033 1.95523 A26 1.95422 0.00002 0.00021 0.00020 0.00041 1.95463 A27 1.93088 -0.00003 -0.00230 -0.00104 -0.00335 1.92753 A28 1.89083 0.00007 0.00369 0.00129 0.00498 1.89581 A29 1.79312 -0.00004 -0.00136 -0.00056 -0.00192 1.79120 A30 1.93523 -0.00005 0.00017 -0.00004 0.00013 1.93536 A31 1.95432 0.00004 -0.00002 0.00023 0.00020 1.95452 A32 1.95384 0.00001 -0.00020 0.00010 -0.00009 1.95375 D1 -0.00374 -0.00003 0.00225 0.00079 0.00304 -0.00070 D2 3.12619 -0.00001 0.00076 0.00289 0.00365 3.12984 D3 3.11959 -0.00003 0.00483 -0.00039 0.00445 3.12403 D4 -0.03367 -0.00001 0.00335 0.00171 0.00506 -0.02861 D5 1.33851 0.00002 0.05179 0.02488 0.07667 1.41518 D6 -1.77314 0.00013 0.05198 0.02293 0.07491 -1.69823 D7 -1.78633 0.00001 0.04943 0.02597 0.07539 -1.71094 D8 1.38521 0.00013 0.04962 0.02401 0.07363 1.45883 D9 -2.21636 0.00001 -0.06788 -0.02285 -0.09073 -2.30709 D10 0.94869 -0.00013 -0.06546 -0.02227 -0.08773 0.86096 D11 0.91422 0.00003 -0.06931 -0.02087 -0.09018 0.82404 D12 -2.20391 -0.00011 -0.06688 -0.02029 -0.08718 -2.29109 D13 -0.02054 -0.00006 0.00279 0.00065 0.00344 -0.01710 D14 3.11603 0.00004 0.00089 0.00002 0.00092 3.11695 D15 -3.13718 -0.00021 0.00535 0.00125 0.00660 -3.13058 D16 -0.00061 -0.00011 0.00345 0.00062 0.00407 0.00346 D17 -0.12121 0.00016 -0.01509 0.00396 -0.01113 -0.13234 D18 3.03114 -0.00002 -0.01483 0.00174 -0.01309 3.01805 D19 3.01574 0.00025 -0.01684 0.00339 -0.01345 3.00229 D20 -0.11508 0.00007 -0.01658 0.00117 -0.01542 -0.13050 D21 -3.14010 -0.00007 -0.00148 0.00021 -0.00127 -3.14137 D22 0.02928 0.00004 -0.00131 -0.00161 -0.00292 0.02635 D23 -0.74904 -0.00002 -0.05187 -0.01850 -0.07036 -0.81940 D24 1.37564 -0.00005 -0.05070 -0.01836 -0.06906 1.30658 D25 -2.83770 -0.00002 -0.04999 -0.01796 -0.06795 -2.90565 D26 -3.13527 0.00009 -0.00288 -0.00007 -0.00295 -3.13822 D27 0.01611 -0.00007 -0.00265 -0.00209 -0.00474 0.01137 D28 -0.79224 -0.00003 -0.05409 -0.01933 -0.07342 -0.86566 D29 1.33205 -0.00004 -0.05365 -0.01930 -0.07295 1.25909 D30 -2.87953 -0.00001 -0.05234 -0.01869 -0.07104 -2.95057 Item Value Threshold Converged? Maximum Force 0.000806 0.000450 NO RMS Force 0.000174 0.000300 YES Maximum Displacement 0.313512 0.001800 NO RMS Displacement 0.085521 0.001200 NO Predicted change in Energy=-1.100204D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.350603 1.087212 0.517562 2 1 0 3.326745 1.405747 0.890766 3 6 0 1.521175 1.915235 -0.124684 4 1 0 1.804230 2.959790 -0.297493 5 6 0 0.203757 1.549467 -0.663512 6 1 0 0.019418 1.877156 -1.696751 7 6 0 -0.731054 0.895881 0.036821 8 1 0 -0.592205 0.560288 1.072427 9 6 0 2.043889 -0.334377 0.815142 10 8 0 1.626252 -0.814813 1.840778 11 8 0 2.347187 -1.097930 -0.288824 12 6 0 -2.046765 0.588465 -0.561769 13 8 0 -2.514819 0.946880 -1.618956 14 8 0 -2.747760 -0.219287 0.307301 15 6 0 -4.074539 -0.632332 -0.116222 16 1 0 -4.652853 0.235072 -0.451684 17 1 0 -3.977225 -1.367982 -0.919985 18 1 0 -4.488835 -1.074258 0.796332 19 6 0 2.108555 -2.527850 -0.179021 20 1 0 2.512544 -2.911721 0.763750 21 1 0 1.031148 -2.708338 -0.244083 22 1 0 2.643519 -2.927211 -1.047124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092519 0.000000 3 C 1.336433 2.133260 0.000000 4 H 2.114093 2.478923 1.095938 0.000000 5 C 2.493505 3.491345 1.469596 2.164370 0.000000 6 H 3.310834 4.225622 2.174424 2.513080 1.099519 7 C 3.124793 4.177908 2.477439 3.286207 1.338474 8 H 3.040664 4.013224 2.781246 3.657484 2.150701 9 C 1.484433 2.163208 2.493442 3.485245 3.020161 10 O 2.427608 2.953826 3.365597 4.341833 3.726229 11 O 2.329187 2.935875 3.128642 4.093894 3.426864 12 C 4.555277 5.626048 3.831652 4.530253 2.449229 13 O 5.315707 6.374412 4.411328 4.944923 2.943916 14 O 5.267301 6.315123 4.792349 5.585063 3.575251 15 C 6.681390 7.742532 6.148349 6.891744 4.833590 16 H 7.121375 8.175979 6.406911 7.010120 5.035789 17 H 6.938006 8.019998 6.453249 7.248609 5.104694 18 H 7.178271 8.200161 6.775365 7.554646 5.570952 19 C 3.689510 4.254599 4.482072 5.497349 4.526313 20 H 4.009775 4.395405 5.007158 6.008544 5.222048 21 H 4.089898 4.845962 4.651001 5.720856 4.357683 22 H 4.318522 4.795491 5.055673 5.993591 5.112753 6 7 8 9 10 6 H 0.000000 7 C 2.128704 0.000000 8 H 3.126751 1.097443 0.000000 9 C 3.911389 3.133629 2.795642 0.000000 10 O 4.726809 3.426022 2.720811 1.207133 0.000000 11 O 4.031365 3.681969 3.639054 1.376134 2.266078 12 C 2.686638 1.477805 2.187952 4.413725 4.607870 13 O 2.700708 2.434341 3.330082 5.324310 5.676424 14 O 4.008563 2.320315 2.416521 4.819860 4.673134 15 C 5.055303 3.679368 3.868060 6.196078 6.030105 16 H 5.106540 4.006971 4.349430 6.839260 6.766446 17 H 5.206481 4.071631 4.375648 6.350813 6.271105 18 H 5.937226 4.310362 4.234584 6.574516 6.209063 19 C 5.106083 4.453302 4.289151 2.409121 2.691969 20 H 5.933219 5.054423 4.667933 2.620111 2.518438 21 H 4.915343 4.021773 3.879741 2.789856 2.878582 22 H 5.512700 5.213321 5.208172 3.248134 3.719817 11 12 13 14 15 11 O 0.000000 12 C 4.714365 0.000000 13 O 5.439633 1.210447 0.000000 14 O 5.204409 1.378093 2.263774 0.000000 15 C 6.440897 2.408470 2.680457 1.452695 0.000000 16 H 7.127692 2.632243 2.537791 2.100447 1.095159 17 H 6.361563 2.771765 2.825912 2.082623 1.093931 18 H 6.921657 3.251583 3.716901 2.000367 1.095306 19 C 1.453848 5.208128 5.960097 5.399053 6.467425 20 H 2.103591 5.898780 6.770560 5.926918 7.025641 21 H 2.080235 4.521436 5.274920 4.558459 5.513093 22 H 2.002274 5.881693 6.476421 6.183301 7.159983 16 17 18 19 20 16 H 0.000000 17 H 1.801545 0.000000 18 H 1.816258 1.814873 0.000000 19 C 7.309222 6.239475 6.825672 0.000000 20 H 7.919754 6.880058 7.238553 1.095162 0.000000 21 H 6.404267 5.228499 5.850034 1.094356 1.803227 22 H 7.974436 6.803059 7.596199 1.095116 1.815670 21 22 21 H 0.000000 22 H 1.814531 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 -2.296918 1.319483 -0.398611 2 1 0 -3.271979 1.715683 -0.691662 3 6 0 -1.274345 2.108025 -0.054230 4 1 0 -1.389022 3.197942 -0.057280 5 6 0 0.055590 1.641873 0.362531 6 1 0 0.447024 2.115611 1.274284 7 6 0 0.771561 0.735117 -0.313259 8 1 0 0.423221 0.246130 -1.231917 9 6 0 -2.227854 -0.162637 -0.444312 10 8 0 -2.048803 -0.877993 -1.400020 11 8 0 -2.441719 -0.659569 0.821020 12 6 0 2.117087 0.336577 0.150028 13 8 0 2.793897 0.799843 1.040250 14 8 0 2.556970 -0.713292 -0.626772 15 6 0 3.871127 -1.247417 -0.313688 16 1 0 4.602909 -0.435915 -0.240672 17 1 0 3.813188 -1.803202 0.626755 18 1 0 4.070355 -1.904658 -1.166939 19 6 0 -2.409583 -2.105566 0.968440 20 1 0 -3.008263 -2.583205 0.185610 21 1 0 -1.368206 -2.438595 0.921088 22 1 0 -2.841968 -2.254442 1.963507 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3940634 0.4928567 0.4222390 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 407.6845773672 Hartrees. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\Reactant\jjb215_fw_reactant_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.008214 0.001283 0.001754 Ang= 0.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=907364. 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) = -0.224200114787 A.U. after 14 cycles NFock= 13 Conv=0.26D-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 -0.001545582 -0.000091092 -0.000615065 2 1 0.001048258 0.000267824 0.000169150 3 6 -0.000323077 -0.002389262 0.000606232 4 1 0.000149763 0.001250604 -0.000210408 5 6 0.000580805 0.000772168 0.000770650 6 1 -0.000049773 -0.000190960 -0.000630164 7 6 -0.000130079 0.000011177 0.000336856 8 1 0.000103964 -0.000290231 -0.000235437 9 6 0.000295507 0.000721988 -0.000848168 10 8 -0.000274280 -0.000249171 0.000491158 11 8 0.000156648 0.000133692 0.000261232 12 6 -0.000107262 0.000193699 0.000269348 13 8 0.000073617 -0.000084006 -0.000348024 14 8 0.000110367 0.000137460 0.000020774 15 6 -0.000063026 -0.000064509 0.000051886 16 1 0.000015948 0.000019026 0.000003998 17 1 0.000002462 -0.000022595 -0.000071175 18 1 -0.000000590 0.000004844 0.000001289 19 6 -0.000006556 -0.000143678 -0.000061608 20 1 -0.000071100 0.000030162 0.000003746 21 1 0.000021595 -0.000039279 0.000081565 22 1 0.000012391 0.000022138 -0.000047835 ------------------------------------------------------------------- Cartesian Forces: Max 0.002389262 RMS 0.000495331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001263828 RMS 0.000274767 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 8 9 10 11 DE= -2.54D-05 DEPred=-1.10D-05 R= 2.31D+00 TightC=F SS= 1.41D+00 RLast= 2.92D-01 DXNew= 8.4853D-01 8.7660D-01 Trust test= 2.31D+00 RLast= 2.92D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00030 0.00206 0.00987 0.01008 0.01345 Eigenvalues --- 0.01906 0.01978 0.02067 0.02074 0.02161 Eigenvalues --- 0.02662 0.02933 0.03546 0.05055 0.05387 Eigenvalues --- 0.10261 0.10280 0.10907 0.10920 0.15780 Eigenvalues --- 0.15994 0.16000 0.16001 0.16002 0.16003 Eigenvalues --- 0.16008 0.16024 0.16067 0.16232 0.20033 Eigenvalues --- 0.22037 0.22134 0.22794 0.24941 0.24987 Eigenvalues --- 0.25002 0.25025 0.25065 0.25167 0.33673 Eigenvalues --- 0.34093 0.34114 0.34139 0.34178 0.34216 Eigenvalues --- 0.34228 0.34308 0.34329 0.34379 0.34959 Eigenvalues --- 0.36771 0.37778 0.37920 0.49261 0.49534 Eigenvalues --- 0.52371 0.58465 0.80644 0.99930 1.08965 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-7.59798365D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.89062 -3.40095 0.56256 3.79764 -1.84989 Iteration 1 RMS(Cart)= 0.08519397 RMS(Int)= 0.00391577 Iteration 2 RMS(Cart)= 0.00519745 RMS(Int)= 0.00001189 Iteration 3 RMS(Cart)= 0.00002302 RMS(Int)= 0.00000471 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000471 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06456 0.00107 0.00312 -0.00068 0.00245 2.06701 R2 2.52549 -0.00090 -0.00166 0.00055 -0.00112 2.52438 R3 2.80517 -0.00051 -0.00149 0.00039 -0.00110 2.80407 R4 2.07102 0.00126 0.00381 -0.00080 0.00300 2.07403 R5 2.77713 -0.00066 -0.00099 0.00037 -0.00062 2.77652 R6 2.07779 0.00054 0.00173 -0.00032 0.00141 2.07920 R7 2.52935 0.00006 0.00010 -0.00033 -0.00023 2.52912 R8 2.07387 -0.00012 -0.00142 0.00059 -0.00082 2.07304 R9 2.79265 -0.00004 0.00018 -0.00030 -0.00013 2.79252 R10 2.28115 0.00061 0.00065 -0.00003 0.00062 2.28177 R11 2.60052 -0.00017 -0.00017 -0.00008 -0.00026 2.60026 R12 2.74737 0.00013 0.00026 -0.00006 0.00020 2.74757 R13 2.28741 0.00025 0.00020 0.00000 0.00020 2.28761 R14 2.60422 -0.00007 -0.00024 0.00009 -0.00015 2.60406 R15 2.74519 0.00006 0.00021 -0.00006 0.00015 2.74534 R16 2.06955 0.00001 0.00041 -0.00005 0.00036 2.06991 R17 2.06723 0.00007 0.00015 0.00004 0.00019 2.06742 R18 2.06983 0.00000 -0.00015 0.00002 -0.00014 2.06969 R19 2.06956 -0.00003 0.00038 -0.00010 0.00027 2.06983 R20 2.06803 -0.00002 -0.00011 0.00006 -0.00005 2.06799 R21 2.06947 0.00004 -0.00004 0.00004 0.00000 2.06947 A1 2.13890 -0.00007 -0.00065 -0.00031 -0.00096 2.13794 A2 1.97724 -0.00004 -0.00145 0.00020 -0.00125 1.97600 A3 2.16693 0.00010 0.00210 0.00013 0.00223 2.16916 A4 2.10135 -0.00010 0.00101 -0.00099 0.00002 2.10137 A5 2.18751 0.00054 0.00250 0.00059 0.00309 2.19060 A6 1.99428 -0.00044 -0.00352 0.00040 -0.00312 1.99116 A7 2.00497 -0.00001 -0.00016 -0.00033 -0.00049 2.00448 A8 2.16010 0.00023 0.00009 0.00096 0.00105 2.16115 A9 2.11780 -0.00022 0.00012 -0.00060 -0.00049 2.11731 A10 2.15881 0.00019 0.00050 0.00042 0.00091 2.15972 A11 2.10767 -0.00035 -0.00137 0.00014 -0.00123 2.10643 A12 2.01669 0.00016 0.00089 -0.00055 0.00033 2.01701 A13 2.24332 -0.00002 -0.00114 0.00063 -0.00051 2.24281 A14 1.90181 0.00007 0.00163 -0.00079 0.00083 1.90264 A15 2.13771 -0.00006 -0.00047 0.00010 -0.00037 2.13734 A16 2.03639 0.00008 0.00161 -0.00015 0.00145 2.03785 A17 2.26067 -0.00008 -0.00034 0.00023 -0.00011 2.26055 A18 1.89586 -0.00005 -0.00025 -0.00020 -0.00045 1.89541 A19 2.12663 0.00012 0.00061 -0.00003 0.00058 2.12720 A20 2.03463 0.00002 0.00142 -0.00013 0.00130 2.03593 A21 1.92452 -0.00005 0.00247 -0.00060 0.00187 1.92639 A22 1.90093 0.00001 -0.00427 0.00075 -0.00353 1.89740 A23 1.78982 0.00001 0.00185 -0.00006 0.00180 1.79162 A24 1.93322 0.00000 0.00039 0.00000 0.00039 1.93361 A25 1.95523 0.00001 -0.00035 -0.00009 -0.00042 1.95481 A26 1.95463 0.00002 -0.00011 0.00000 -0.00010 1.95452 A27 1.92753 -0.00003 0.00226 -0.00069 0.00157 1.92910 A28 1.89581 0.00007 -0.00364 0.00071 -0.00293 1.89288 A29 1.79120 -0.00004 0.00145 -0.00002 0.00143 1.79263 A30 1.93536 -0.00008 -0.00038 0.00031 -0.00007 1.93529 A31 1.95452 0.00006 0.00017 -0.00016 0.00002 1.95454 A32 1.95375 0.00003 0.00018 -0.00017 0.00001 1.95376 D1 -0.00070 -0.00004 -0.00175 0.00218 0.00043 -0.00027 D2 3.12984 -0.00006 -0.00263 0.00155 -0.00107 3.12877 D3 3.12403 0.00002 -0.00100 0.00357 0.00257 3.12660 D4 -0.02861 -0.00001 -0.00188 0.00294 0.00107 -0.02755 D5 1.41518 0.00010 -0.04119 0.01608 -0.02511 1.39007 D6 -1.69823 0.00021 -0.04170 0.01852 -0.02318 -1.72141 D7 -1.71094 0.00005 -0.04188 0.01481 -0.02707 -1.73801 D8 1.45883 0.00016 -0.04239 0.01725 -0.02514 1.43370 D9 -2.30709 0.00017 0.06853 -0.00501 0.06353 -2.24356 D10 0.86096 0.00001 0.06717 -0.00648 0.06070 0.92166 D11 0.82404 0.00014 0.06773 -0.00561 0.06213 0.88617 D12 -2.29109 -0.00001 0.06637 -0.00708 0.05929 -2.23180 D13 -0.01710 -0.00007 -0.00542 0.00325 -0.00217 -0.01927 D14 3.11695 0.00005 -0.00472 0.00441 -0.00031 3.11664 D15 -3.13058 -0.00024 -0.00687 0.00169 -0.00518 -3.13577 D16 0.00346 -0.00012 -0.00617 0.00285 -0.00332 0.00015 D17 -0.13234 0.00014 0.04821 0.01029 0.05850 -0.07384 D18 3.01805 -0.00001 0.04629 0.00994 0.05623 3.07429 D19 3.00229 0.00025 0.04886 0.01137 0.06023 3.06252 D20 -0.13050 0.00010 0.04694 0.01101 0.05796 -0.07254 D21 -3.14137 -0.00007 0.00045 -0.00159 -0.00114 3.14067 D22 0.02635 0.00004 0.00000 0.00066 0.00065 0.02701 D23 -0.81940 0.00002 0.05232 -0.01216 0.04014 -0.77926 D24 1.30658 -0.00006 0.05088 -0.01174 0.03914 1.34572 D25 -2.90565 -0.00001 0.05021 -0.01164 0.03859 -2.86706 D26 -3.13822 0.00008 0.00327 -0.00023 0.00304 -3.13517 D27 0.01137 -0.00006 0.00153 -0.00055 0.00098 0.01235 D28 -0.86566 -0.00001 0.05527 -0.01222 0.04303 -0.82262 D29 1.25909 -0.00004 0.05452 -0.01211 0.04241 1.30150 D30 -2.95057 0.00000 0.05345 -0.01181 0.04165 -2.90891 Item Value Threshold Converged? Maximum Force 0.001264 0.000450 NO RMS Force 0.000275 0.000300 YES Maximum Displacement 0.356436 0.001800 NO RMS Displacement 0.087744 0.001200 NO Predicted change in Energy=-5.240923D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.344620 1.083104 0.541182 2 1 0 3.310929 1.421543 0.926065 3 6 0 1.500270 1.898993 -0.095900 4 1 0 1.759533 2.953797 -0.253182 5 6 0 0.196287 1.512711 -0.651932 6 1 0 0.038883 1.798139 -1.702808 7 6 0 -0.756600 0.886724 0.049018 8 1 0 -0.644558 0.588968 1.098881 9 6 0 2.074690 -0.349778 0.816501 10 8 0 1.686218 -0.858311 1.840438 11 8 0 2.376624 -1.086521 -0.305736 12 6 0 -2.056709 0.558081 -0.571807 13 8 0 -2.474760 0.831239 -1.674557 14 8 0 -2.809862 -0.154041 0.336245 15 6 0 -4.129284 -0.576776 -0.100754 16 1 0 -4.659197 0.256530 -0.574658 17 1 0 -4.017116 -1.412347 -0.797993 18 1 0 -4.604814 -0.885640 0.836266 19 6 0 2.173442 -2.523630 -0.219629 20 1 0 2.565399 -2.910936 0.726976 21 1 0 1.102292 -2.728134 -0.311159 22 1 0 2.736678 -2.898621 -1.080687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093814 0.000000 3 C 1.335843 2.133274 0.000000 4 H 2.114907 2.478962 1.097527 0.000000 5 C 2.494678 3.492761 1.469270 2.163207 0.000000 6 H 3.295935 4.214153 2.174391 2.529347 1.100267 7 C 3.146166 4.195240 2.477732 3.270327 1.338352 8 H 3.080647 4.045853 2.782796 3.633200 2.150737 9 C 1.483851 2.162838 2.493873 3.486710 3.025484 10 O 2.427067 2.945081 3.374420 4.349803 3.748806 11 O 2.329285 2.946293 3.118544 4.087509 3.410238 12 C 4.570130 5.639213 3.831009 4.517154 2.448210 13 O 5.310307 6.370705 4.408301 4.945178 2.940180 14 O 5.304829 6.347790 4.793635 5.557468 3.576519 15 C 6.714069 7.772027 6.149905 6.867775 4.835320 16 H 7.140152 8.193432 6.392646 6.969841 5.015943 17 H 6.963645 8.043852 6.472979 7.261522 5.131283 18 H 7.228947 8.245614 6.774597 7.512196 5.569327 19 C 3.690076 4.262731 4.475272 5.493145 4.515315 20 H 4.004450 4.400663 4.994701 6.000435 5.204107 21 H 4.098219 4.860928 4.649196 5.720110 4.349912 22 H 4.317210 4.797983 5.051298 5.990857 5.108548 6 7 8 9 10 6 H 0.000000 7 C 2.128936 0.000000 8 H 3.127083 1.097007 0.000000 9 C 3.886512 3.183421 2.890553 0.000000 10 O 4.724937 3.495953 2.842013 1.207462 0.000000 11 O 3.967128 3.719763 3.729311 1.375998 2.266011 12 C 2.684849 1.477739 2.187766 4.451973 4.672749 13 O 2.693342 2.434309 3.331710 5.319555 5.702938 14 O 4.010498 2.319822 2.412927 4.912007 4.793050 15 C 5.057708 3.679573 3.865411 6.275522 6.137389 16 H 5.071611 4.002046 4.362175 6.902765 6.880395 17 H 5.251384 4.078494 4.356322 6.391068 6.308430 18 H 5.934096 4.309267 4.234037 6.700994 6.370729 19 C 5.043198 4.504201 4.400893 2.410176 2.693426 20 H 5.870479 5.090926 4.763557 2.609280 2.495201 21 H 4.853315 4.080736 4.005355 2.806021 2.909738 22 H 5.452035 5.273335 5.324148 3.245636 3.714741 11 12 13 14 15 11 O 0.000000 12 C 4.736027 0.000000 13 O 5.393273 1.210553 0.000000 14 O 5.308606 1.378011 2.264154 0.000000 15 C 6.529066 2.409431 2.682687 1.452773 0.000000 16 H 7.167906 2.619902 2.512336 2.101987 1.095349 17 H 6.420934 2.788717 2.860228 2.080215 1.094030 18 H 7.077076 3.249591 3.713359 2.001777 1.095232 19 C 1.453953 5.245488 5.914198 5.545923 6.597630 20 H 2.104905 5.923242 6.721193 6.053642 7.138083 21 H 2.078183 4.565789 5.227168 4.727583 5.660566 22 H 2.003471 5.931636 6.436118 6.348584 7.313868 16 17 18 19 20 16 H 0.000000 17 H 1.802025 0.000000 18 H 1.816099 1.814831 0.000000 19 C 7.385139 6.316048 7.052849 0.000000 20 H 7.995116 6.921041 7.451559 1.095307 0.000000 21 H 6.494028 5.308168 6.105934 1.094331 1.803281 22 H 8.056674 6.921175 7.850115 1.095114 1.815801 21 22 21 H 0.000000 22 H 1.814512 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 -2.285420 1.331080 -0.415406 2 1 0 -3.247633 1.750298 -0.723349 3 6 0 -1.250407 2.096448 -0.058424 4 1 0 -1.340171 3.190279 -0.065095 5 6 0 0.063158 1.605295 0.379832 6 1 0 0.422145 2.029587 1.329406 7 6 0 0.801413 0.731345 -0.314701 8 1 0 0.485348 0.288064 -1.267082 9 6 0 -2.253790 -0.151895 -0.455385 10 8 0 -2.103760 -0.875107 -1.410591 11 8 0 -2.467410 -0.639212 0.813575 12 6 0 2.129097 0.307491 0.176536 13 8 0 2.749753 0.687213 1.144026 14 8 0 2.627599 -0.652604 -0.677063 15 6 0 3.932510 -1.201073 -0.350053 16 1 0 4.636169 -0.395768 -0.113121 17 1 0 3.823847 -1.883736 0.497925 18 1 0 4.207848 -1.729373 -1.269086 19 6 0 -2.471502 -2.084984 0.967540 20 1 0 -3.056779 -2.554578 0.169649 21 1 0 -1.435812 -2.438026 0.951126 22 1 0 -2.934772 -2.221309 1.950429 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4083710 0.4803929 0.4184873 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 406.8504448846 Hartrees. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\Reactant\jjb215_fw_reactant_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 -0.008302 0.002349 0.001838 Ang= -1.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=907364. 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) = -0.224215375746 A.U. after 13 cycles NFock= 12 Conv=0.74D-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 -0.000887721 0.000020420 -0.000578640 2 1 0.000536522 0.000138398 0.000041507 3 6 -0.000079820 -0.001304992 0.000415433 4 1 -0.000003548 0.000683108 -0.000025706 5 6 0.000357305 0.000280395 0.000456404 6 1 0.000033425 -0.000122892 -0.000382892 7 6 0.000134858 0.000053834 0.000379025 8 1 0.000214526 -0.000175372 -0.000259899 9 6 -0.000321576 0.000339569 -0.000086684 10 8 -0.000072450 -0.000051116 0.000035305 11 8 0.000208408 0.000073406 0.000013579 12 6 -0.000129227 -0.000058757 0.000077321 13 8 0.000010913 -0.000010431 -0.000146521 14 8 0.000015932 0.000146298 0.000107180 15 6 0.000007522 0.000002739 -0.000098539 16 1 0.000006544 -0.000009554 -0.000002017 17 1 -0.000031408 -0.000004767 -0.000028006 18 1 0.000076295 -0.000000172 0.000019179 19 6 -0.000070593 -0.000036085 0.000038410 20 1 -0.000045079 0.000002372 -0.000002884 21 1 0.000038506 -0.000043465 0.000054938 22 1 0.000000665 0.000077063 -0.000026494 ------------------------------------------------------------------- Cartesian Forces: Max 0.001304992 RMS 0.000277266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000949289 RMS 0.000210366 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 6 7 8 9 10 11 12 DE= -1.53D-05 DEPred=-5.24D-05 R= 2.91D-01 Trust test= 2.91D-01 RLast= 2.03D-01 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00005 0.00110 0.00907 0.00988 0.01033 Eigenvalues --- 0.01910 0.01984 0.02073 0.02076 0.02213 Eigenvalues --- 0.02653 0.03127 0.03756 0.05111 0.05789 Eigenvalues --- 0.10259 0.10274 0.10907 0.10918 0.15767 Eigenvalues --- 0.15991 0.16000 0.16001 0.16002 0.16005 Eigenvalues --- 0.16008 0.16034 0.16090 0.16223 0.21474 Eigenvalues --- 0.21754 0.22052 0.24108 0.24949 0.24967 Eigenvalues --- 0.25003 0.25025 0.25082 0.26271 0.33707 Eigenvalues --- 0.34098 0.34123 0.34126 0.34214 0.34226 Eigenvalues --- 0.34296 0.34328 0.34343 0.34416 0.35156 Eigenvalues --- 0.36248 0.37810 0.37920 0.47406 0.49762 Eigenvalues --- 0.50188 0.58158 0.97345 1.01211 1.06757 Eigenvalue 1 is 4.84D-05 Eigenvector: D5 D6 D7 D8 D28 1 0.33442 0.32879 0.32106 0.31543 -0.23945 D29 D11 D9 D30 D23 1 -0.23882 -0.23756 -0.23395 -0.23178 -0.23146 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-7.52427745D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.90441 2.75823 -7.85794 3.87135 0.32395 Iteration 1 RMS(Cart)= 0.13026027 RMS(Int)= 0.00528357 Iteration 2 RMS(Cart)= 0.00778098 RMS(Int)= 0.00001994 Iteration 3 RMS(Cart)= 0.00002934 RMS(Int)= 0.00000506 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000506 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06701 0.00053 0.00412 -0.00150 0.00262 2.06963 R2 2.52438 -0.00095 0.00011 -0.00047 -0.00036 2.52402 R3 2.80407 -0.00030 -0.00108 -0.00026 -0.00134 2.80273 R4 2.07403 0.00066 0.00465 -0.00127 0.00339 2.07741 R5 2.77652 -0.00069 -0.00206 -0.00098 -0.00304 2.77347 R6 2.07920 0.00033 0.00159 -0.00020 0.00139 2.08059 R7 2.52912 -0.00017 0.00093 -0.00005 0.00088 2.53000 R8 2.07304 -0.00018 0.00147 0.00135 0.00282 2.07586 R9 2.79252 0.00005 -0.00028 0.00059 0.00031 2.79284 R10 2.28177 0.00007 0.00112 -0.00001 0.00110 2.28288 R11 2.60026 -0.00007 -0.00120 -0.00020 -0.00139 2.59887 R12 2.74757 0.00001 0.00031 0.00033 0.00065 2.74822 R13 2.28761 0.00013 0.00008 0.00017 0.00025 2.28787 R14 2.60406 -0.00011 0.00016 -0.00003 0.00012 2.60419 R15 2.74534 -0.00002 -0.00015 0.00015 0.00001 2.74535 R16 2.06991 -0.00001 -0.00050 -0.00030 -0.00080 2.06911 R17 2.06742 0.00002 0.00037 0.00009 0.00047 2.06788 R18 2.06969 -0.00002 -0.00001 0.00001 0.00000 2.06969 R19 2.06983 -0.00002 -0.00081 -0.00023 -0.00104 2.06879 R20 2.06799 -0.00003 0.00003 0.00013 0.00016 2.06815 R21 2.06947 -0.00001 0.00033 0.00001 0.00034 2.06981 A1 2.13794 0.00021 -0.00220 -0.00033 -0.00254 2.13540 A2 1.97600 0.00024 -0.00122 0.00151 0.00028 1.97628 A3 2.16916 -0.00045 0.00344 -0.00109 0.00234 2.17150 A4 2.10137 0.00035 -0.00508 -0.00258 -0.00767 2.09370 A5 2.19060 -0.00046 0.00903 0.00171 0.01074 2.20134 A6 1.99116 0.00011 -0.00391 0.00080 -0.00311 1.98805 A7 2.00448 0.00020 0.00014 -0.00048 -0.00032 2.00416 A8 2.16115 -0.00038 0.00492 0.00258 0.00751 2.16866 A9 2.11731 0.00019 -0.00501 -0.00221 -0.00721 2.11010 A10 2.15972 -0.00009 0.00219 0.00060 0.00280 2.16252 A11 2.10643 -0.00008 -0.00221 -0.00036 -0.00256 2.10387 A12 2.01701 0.00018 0.00001 -0.00026 -0.00025 2.01677 A13 2.24281 0.00007 0.00111 0.00150 0.00261 2.24542 A14 1.90264 -0.00007 -0.00072 -0.00167 -0.00239 1.90026 A15 2.13734 0.00000 -0.00036 0.00017 -0.00019 2.13715 A16 2.03785 -0.00008 -0.00088 -0.00051 -0.00139 2.03646 A17 2.26055 -0.00004 0.00055 -0.00008 0.00046 2.26101 A18 1.89541 0.00000 -0.00044 0.00057 0.00012 1.89553 A19 2.12720 0.00004 -0.00005 -0.00049 -0.00056 2.12665 A20 2.03593 -0.00012 -0.00098 -0.00054 -0.00152 2.03441 A21 1.92639 0.00001 -0.00383 -0.00252 -0.00634 1.92005 A22 1.89740 0.00007 0.00388 0.00385 0.00773 1.90513 A23 1.79162 -0.00012 -0.00047 -0.00115 -0.00162 1.79000 A24 1.93361 -0.00002 -0.00043 -0.00036 -0.00080 1.93281 A25 1.95481 0.00004 0.00003 0.00009 0.00013 1.95494 A26 1.95452 0.00001 0.00084 0.00012 0.00095 1.95548 A27 1.92910 0.00002 -0.00371 -0.00223 -0.00593 1.92317 A28 1.89288 0.00009 0.00436 0.00367 0.00802 1.90090 A29 1.79263 -0.00013 -0.00152 -0.00127 -0.00278 1.78984 A30 1.93529 -0.00006 -0.00028 -0.00018 -0.00045 1.93484 A31 1.95454 0.00005 0.00092 0.00016 0.00108 1.95562 A32 1.95376 0.00003 0.00017 -0.00014 0.00003 1.95378 D1 -0.00027 -0.00011 0.00426 0.00239 0.00666 0.00639 D2 3.12877 -0.00005 0.00800 -0.00479 0.00322 3.13199 D3 3.12660 -0.00018 0.00634 0.01066 0.01699 -3.13959 D4 -0.02755 -0.00012 0.01008 0.00348 0.01355 -0.01399 D5 1.39007 0.00003 0.10143 0.08436 0.18579 1.57586 D6 -1.72141 0.00010 0.10004 0.08420 0.18424 -1.53717 D7 -1.73801 0.00009 0.09953 0.07679 0.17631 -1.56169 D8 1.43370 0.00016 0.09814 0.07663 0.17477 1.60846 D9 -2.24356 -0.00001 -0.06641 -0.03418 -0.10058 -2.34414 D10 0.92166 -0.00016 -0.06986 -0.02923 -0.09909 0.82257 D11 0.88617 0.00005 -0.06289 -0.04099 -0.10388 0.78229 D12 -2.23180 -0.00010 -0.06635 -0.03603 -0.10238 -2.33418 D13 -0.01927 -0.00008 -0.00170 0.00439 0.00269 -0.01658 D14 3.11664 0.00003 -0.00009 0.00061 0.00051 3.11716 D15 -3.13577 -0.00024 -0.00547 0.00962 0.00416 -3.13161 D16 0.00015 -0.00013 -0.00386 0.00584 0.00198 0.00213 D17 -0.07384 0.00002 0.09462 0.00741 0.10204 0.02820 D18 3.07429 0.00000 0.08596 0.00829 0.09425 -3.11465 D19 3.06252 0.00012 0.09612 0.00393 0.10004 -3.12062 D20 -0.07254 0.00010 0.08745 0.00481 0.09225 0.01971 D21 3.14067 -0.00003 -0.00438 -0.00168 -0.00605 3.13462 D22 0.02701 0.00003 -0.00570 -0.00185 -0.00755 0.01946 D23 -0.77926 -0.00002 -0.06017 -0.05182 -0.11200 -0.89125 D24 1.34572 -0.00002 -0.06003 -0.05106 -0.11109 1.23463 D25 -2.86706 -0.00002 -0.05870 -0.05025 -0.10894 -2.97600 D26 -3.13517 0.00004 0.00028 -0.00188 -0.00161 -3.13678 D27 0.01235 0.00002 -0.00760 -0.00109 -0.00868 0.00367 D28 -0.82262 -0.00004 -0.06088 -0.05419 -0.11507 -0.93770 D29 1.30150 -0.00001 -0.06135 -0.05373 -0.11508 1.18642 D30 -2.90891 -0.00002 -0.05892 -0.05248 -0.11139 -3.02030 Item Value Threshold Converged? Maximum Force 0.000949 0.000450 NO RMS Force 0.000210 0.000300 YES Maximum Displacement 0.406901 0.001800 NO RMS Displacement 0.130392 0.001200 NO Predicted change in Energy=-8.540265D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.315077 1.057452 0.503373 2 1 0 3.295186 1.382506 0.868321 3 6 0 1.472619 1.887119 -0.117821 4 1 0 1.757236 2.935967 -0.283395 5 6 0 0.149342 1.539019 -0.648657 6 1 0 -0.056663 1.917739 -1.661739 7 6 0 -0.774034 0.842933 0.026084 8 1 0 -0.624760 0.450299 1.041100 9 6 0 2.034366 -0.373175 0.775801 10 8 0 1.501327 -0.867063 1.740849 11 8 0 2.521292 -1.128264 -0.265395 12 6 0 -2.094002 0.564330 -0.577463 13 8 0 -2.517560 0.856209 -1.673440 14 8 0 -2.856726 -0.131603 0.335238 15 6 0 -4.196542 -0.502627 -0.086416 16 1 0 -4.738860 0.383010 -0.433399 17 1 0 -4.128329 -1.251463 -0.881421 18 1 0 -4.629196 -0.915535 0.831108 19 6 0 2.343230 -2.568253 -0.166884 20 1 0 2.705184 -2.928339 0.801526 21 1 0 1.282779 -2.804425 -0.298859 22 1 0 2.952001 -2.940743 -0.997740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095199 0.000000 3 C 1.335652 2.132806 0.000000 4 H 2.111637 2.470827 1.099320 0.000000 5 C 2.499898 3.496006 1.467659 2.161066 0.000000 6 H 3.324599 4.233506 2.173321 2.495366 1.101001 7 C 3.133119 4.190353 2.481630 3.299076 1.338818 8 H 3.049660 4.032969 2.794020 3.688731 2.154024 9 C 1.483142 2.163479 2.494604 3.485559 3.039553 10 O 2.428434 3.006625 3.322800 4.315796 3.650593 11 O 2.326131 2.861501 3.195939 4.135466 3.589907 12 C 4.566328 5.639419 3.831687 4.532458 2.446973 13 O 5.304093 6.365969 4.405027 4.952929 2.937478 14 O 5.309395 6.357887 4.798305 5.575064 3.577076 15 C 6.721821 7.784037 6.152337 6.878241 4.834370 16 H 7.147758 8.199961 6.398781 6.981357 5.027644 17 H 6.983283 8.068951 6.465633 7.247902 5.112674 18 H 7.226550 8.250952 6.781407 7.540736 5.572159 19 C 3.687245 4.193610 4.539902 5.536552 4.681339 20 H 4.015919 4.351545 5.055003 6.038688 5.347209 21 H 4.077170 4.789831 4.698873 5.759988 4.502504 22 H 4.317937 4.721275 5.125532 6.039327 5.295755 6 7 8 9 10 6 H 0.000000 7 C 2.125695 0.000000 8 H 3.127531 1.098499 0.000000 9 C 3.944907 3.150890 2.796328 0.000000 10 O 4.664768 3.322916 2.597179 1.208046 0.000000 11 O 4.227737 3.850941 3.754522 1.375262 2.265739 12 C 2.675466 1.477905 2.188931 4.444509 4.511080 13 O 2.680112 2.434839 3.334094 5.313210 5.547837 14 O 4.003508 2.320108 2.412161 4.916832 4.637808 15 C 5.047614 3.679231 3.864839 6.291613 5.994782 16 H 5.078108 4.017772 4.370868 6.921746 6.725323 17 H 5.218353 4.057260 4.343625 6.441785 6.222306 18 H 5.928725 4.313066 4.236166 6.685826 6.197845 19 C 5.302660 4.625015 4.402255 2.408821 2.691152 20 H 6.097536 5.189293 4.749855 2.641878 2.565241 21 H 5.094152 4.199916 4.003427 2.762382 2.821621 22 H 5.753068 5.408119 5.333784 3.252677 3.728871 11 12 13 14 15 11 O 0.000000 12 C 4.925768 0.000000 13 O 5.595601 1.210686 0.000000 14 O 5.502469 1.378076 2.263978 0.000000 15 C 6.749277 2.408360 2.680309 1.452775 0.000000 16 H 7.417680 2.654978 2.587623 2.097155 1.094924 17 H 6.679231 2.743717 2.768421 2.085982 1.094277 18 H 7.237199 3.255961 3.724358 2.000521 1.095232 19 C 1.454297 5.447080 6.133835 5.764454 6.858710 20 H 2.100574 6.093647 6.908352 6.242916 7.369284 21 H 2.084358 4.777947 5.452733 4.968054 5.946963 22 H 2.001729 6.158271 6.692497 6.588581 7.607666 16 17 18 19 20 16 H 0.000000 17 H 1.801382 0.000000 18 H 1.815826 1.815619 0.000000 19 C 7.677043 6.642709 7.234790 0.000000 20 H 8.240380 7.234717 7.605616 1.094756 0.000000 21 H 6.814542 5.659608 6.308422 1.094418 1.802619 22 H 8.397330 7.279991 8.057338 1.095295 1.816159 21 22 21 H 0.000000 22 H 1.814750 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 -2.233070 1.355586 -0.441761 2 1 0 -3.192876 1.784556 -0.748709 3 6 0 -1.189538 2.113801 -0.095183 4 1 0 -1.279188 3.209402 -0.106374 5 6 0 0.126102 1.629102 0.338615 6 1 0 0.534591 2.133756 1.227808 7 6 0 0.820546 0.671295 -0.288113 8 1 0 0.465012 0.142567 -1.182955 9 6 0 -2.222606 -0.127412 -0.459580 10 8 0 -1.920200 -0.869035 -1.363970 11 8 0 -2.664354 -0.590144 0.757828 12 6 0 2.154453 0.267059 0.203302 13 8 0 2.773966 0.662601 1.165337 14 8 0 2.657236 -0.702692 -0.636868 15 6 0 3.969495 -1.231469 -0.306827 16 1 0 4.688555 -0.412182 -0.203962 17 1 0 3.901769 -1.806542 0.621692 18 1 0 4.193462 -1.868298 -1.169277 19 6 0 -2.730221 -2.033531 0.922974 20 1 0 -3.281601 -2.484186 0.091480 21 1 0 -1.712052 -2.431306 0.976442 22 1 0 -3.261822 -2.140193 1.874654 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4345784 0.4699435 0.4089543 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 406.0641732007 Hartrees. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\Reactant\jjb215_fw_reactant_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999883 0.006261 0.009666 0.010100 Ang= 1.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=907364. 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) = -0.224314454634 A.U. after 14 cycles NFock= 13 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 0.000220087 -0.000100844 -0.000527166 2 1 0.000084334 -0.000052928 -0.000281120 3 6 0.000035657 0.000084091 0.000246549 4 1 -0.000275134 0.000270958 0.000373447 5 6 -0.000129437 -0.000390846 0.000032972 6 1 0.000219229 -0.000183687 -0.000289189 7 6 0.000315098 0.000407222 0.000551320 8 1 0.000347312 0.000007134 -0.000321987 9 6 -0.000864761 0.000170721 0.000779959 10 8 -0.000065163 0.000025470 -0.000406146 11 8 0.000345980 -0.000201314 -0.000156107 12 6 -0.000222287 -0.000689297 0.000031477 13 8 -0.000060965 0.000258328 0.000030752 14 8 0.000020475 0.000203220 -0.000012299 15 6 0.000015023 0.000079482 -0.000157280 16 1 -0.000001248 -0.000025277 -0.000016150 17 1 -0.000026253 0.000009570 0.000028337 18 1 0.000111003 -0.000019636 0.000020494 19 6 -0.000064778 0.000077541 -0.000032724 20 1 -0.000035836 -0.000015546 0.000033015 21 1 0.000042673 -0.000013629 0.000053657 22 1 -0.000011007 0.000099268 0.000018189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000864761 RMS 0.000257233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001384876 RMS 0.000314938 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 11 12 13 DE= -9.91D-05 DEPred=-8.54D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 5.35D-01 DXNew= 1.4270D+00 1.6046D+00 Trust test= 1.16D+00 RLast= 5.35D-01 DXMaxT set to 1.43D+00 ITU= 1 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00004 0.00101 0.00727 0.00988 0.01039 Eigenvalues --- 0.01914 0.01984 0.02073 0.02074 0.02252 Eigenvalues --- 0.02624 0.03144 0.03576 0.05099 0.05969 Eigenvalues --- 0.10236 0.10275 0.10913 0.10922 0.15780 Eigenvalues --- 0.15899 0.16000 0.16000 0.16003 0.16005 Eigenvalues --- 0.16024 0.16054 0.16113 0.16166 0.21646 Eigenvalues --- 0.21870 0.22056 0.24697 0.24852 0.24951 Eigenvalues --- 0.25003 0.25027 0.25079 0.31122 0.33729 Eigenvalues --- 0.34059 0.34098 0.34127 0.34215 0.34226 Eigenvalues --- 0.34302 0.34327 0.34352 0.34473 0.35073 Eigenvalues --- 0.36391 0.37836 0.37898 0.47401 0.49871 Eigenvalues --- 0.51593 0.58259 0.89464 0.99854 1.02811 Eigenvalue 1 is 4.03D-05 Eigenvector: D5 D6 D7 D8 D28 1 0.34545 0.34059 0.33141 0.32655 -0.23494 D29 D30 D23 D24 D11 1 -0.23468 -0.22761 -0.22691 -0.22477 -0.22174 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.35772324D-05. DidBck=T Rises=F RFO-DIIS coefs: -0.80315 3.77045 2.65878 -9.41822 4.79213 Iteration 1 RMS(Cart)= 0.11022000 RMS(Int)= 0.00636883 Iteration 2 RMS(Cart)= 0.00751034 RMS(Int)= 0.00002357 Iteration 3 RMS(Cart)= 0.00003275 RMS(Int)= 0.00000790 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000790 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06963 -0.00003 0.00089 -0.00085 0.00004 2.06966 R2 2.52402 -0.00045 0.00075 -0.00227 -0.00152 2.52249 R3 2.80273 0.00004 0.00081 -0.00104 -0.00023 2.80251 R4 2.07741 0.00013 0.00032 -0.00062 -0.00030 2.07711 R5 2.77347 -0.00041 0.00282 -0.00209 0.00073 2.77420 R6 2.08059 0.00016 -0.00022 0.00021 -0.00001 2.08058 R7 2.53000 -0.00039 -0.00046 -0.00026 -0.00073 2.52927 R8 2.07586 -0.00025 -0.00309 0.00064 -0.00245 2.07341 R9 2.79284 0.00021 -0.00100 0.00066 -0.00034 2.79250 R10 2.28288 -0.00031 -0.00034 -0.00012 -0.00046 2.28242 R11 2.59887 0.00019 0.00083 -0.00036 0.00047 2.59934 R12 2.74822 -0.00013 -0.00069 0.00048 -0.00021 2.74801 R13 2.28787 0.00006 -0.00029 0.00022 -0.00007 2.28780 R14 2.60419 -0.00028 -0.00003 0.00005 0.00002 2.60421 R15 2.74535 -0.00007 -0.00016 0.00021 0.00004 2.74539 R16 2.06911 -0.00001 0.00087 -0.00011 0.00076 2.06987 R17 2.06788 -0.00003 -0.00028 0.00009 -0.00019 2.06770 R18 2.06969 -0.00002 -0.00006 -0.00006 -0.00012 2.06957 R19 2.06879 0.00002 0.00088 -0.00005 0.00082 2.06961 R20 2.06815 -0.00004 -0.00022 0.00006 -0.00016 2.06799 R21 2.06981 -0.00005 -0.00019 -0.00003 -0.00021 2.06959 A1 2.13540 0.00047 0.00114 0.00029 0.00144 2.13684 A2 1.97628 0.00053 -0.00248 0.00166 -0.00081 1.97547 A3 2.17150 -0.00100 0.00126 -0.00192 -0.00066 2.17085 A4 2.09370 0.00081 0.00641 -0.00109 0.00533 2.09903 A5 2.20134 -0.00138 -0.00589 -0.00017 -0.00604 2.19530 A6 1.98805 0.00057 -0.00043 0.00113 0.00071 1.98876 A7 2.00416 0.00036 0.00034 -0.00001 0.00034 2.00449 A8 2.16866 -0.00101 -0.00603 0.00138 -0.00464 2.16401 A9 2.11010 0.00064 0.00581 -0.00146 0.00436 2.11446 A10 2.16252 -0.00042 -0.00164 0.00044 -0.00119 2.16134 A11 2.10387 0.00018 0.00140 -0.00047 0.00094 2.10481 A12 2.01677 0.00024 0.00025 -0.00001 0.00025 2.01702 A13 2.24542 0.00023 -0.00318 0.00090 -0.00228 2.24314 A14 1.90026 -0.00015 0.00334 -0.00149 0.00185 1.90211 A15 2.13715 -0.00008 -0.00021 0.00057 0.00037 2.13752 A16 2.03646 -0.00015 0.00180 -0.00014 0.00165 2.03811 A17 2.26101 -0.00013 -0.00007 0.00014 0.00005 2.26106 A18 1.89553 0.00013 -0.00091 0.00030 -0.00064 1.89489 A19 2.12665 0.00000 0.00105 -0.00043 0.00059 2.12724 A20 2.03441 -0.00015 0.00188 -0.00039 0.00149 2.03590 A21 1.92005 0.00006 0.00665 -0.00102 0.00563 1.92568 A22 1.90513 0.00005 -0.00957 0.00247 -0.00711 1.89802 A23 1.79000 -0.00018 0.00291 -0.00114 0.00178 1.79178 A24 1.93281 -0.00001 0.00099 -0.00027 0.00071 1.93352 A25 1.95494 0.00007 -0.00038 0.00002 -0.00035 1.95459 A26 1.95548 0.00000 -0.00064 -0.00003 -0.00068 1.95480 A27 1.92317 0.00003 0.00598 -0.00066 0.00532 1.92849 A28 1.90090 0.00005 -0.00933 0.00237 -0.00695 1.89395 A29 1.78984 -0.00013 0.00349 -0.00129 0.00221 1.79206 A30 1.93484 -0.00005 0.00055 -0.00014 0.00041 1.93525 A31 1.95562 0.00005 -0.00081 0.00005 -0.00074 1.95488 A32 1.95378 0.00005 0.00010 -0.00033 -0.00023 1.95355 D1 0.00639 -0.00023 -0.00491 0.00136 -0.00355 0.00284 D2 3.13199 -0.00004 0.00461 -0.00865 -0.00404 3.12795 D3 -3.13959 -0.00044 -0.01872 0.01081 -0.00790 3.13569 D4 -0.01399 -0.00026 -0.00920 0.00081 -0.00840 -0.02239 D5 1.57586 0.00013 -0.19910 0.04473 -0.15437 1.42149 D6 -1.53717 0.00014 -0.19756 0.04554 -0.15202 -1.68919 D7 -1.56169 0.00033 -0.18641 0.03603 -0.15038 -1.71207 D8 1.60846 0.00033 -0.18488 0.03685 -0.14803 1.46043 D9 -2.34414 0.00001 0.11152 -0.01790 0.09362 -2.25053 D10 0.82257 -0.00013 0.10463 -0.01361 0.09100 0.91357 D11 0.78229 0.00020 0.12058 -0.02740 0.09319 0.87549 D12 -2.33418 0.00005 0.11369 -0.02311 0.09058 -2.24360 D13 -0.01658 -0.00013 -0.00614 0.00399 -0.00216 -0.01874 D14 3.11716 0.00001 -0.00053 -0.00071 -0.00124 3.11591 D15 -3.13161 -0.00027 -0.01338 0.00851 -0.00486 -3.13647 D16 0.00213 -0.00014 -0.00777 0.00381 -0.00395 -0.00182 D17 0.02820 -0.00022 -0.03538 0.01514 -0.02024 0.00796 D18 -3.11465 0.00000 -0.03406 0.01757 -0.01649 -3.13114 D19 -3.12062 -0.00010 -0.03022 0.01082 -0.01940 -3.14002 D20 0.01971 0.00012 -0.02890 0.01325 -0.01565 0.00406 D21 3.13462 0.00002 0.00457 -0.00115 0.00342 3.13803 D22 0.01946 0.00002 0.00606 -0.00041 0.00565 0.02511 D23 -0.89125 0.00000 0.12921 -0.02930 0.09989 -0.79136 D24 1.23463 -0.00001 0.12762 -0.02836 0.09925 1.33388 D25 -2.97600 0.00000 0.12539 -0.02835 0.09705 -2.87896 D26 -3.13678 -0.00006 0.00411 -0.00043 0.00368 -3.13310 D27 0.00367 0.00014 0.00531 0.00178 0.00709 0.01076 D28 -0.93770 -0.00003 0.13468 -0.03024 0.10442 -0.83327 D29 1.18642 0.00003 0.13391 -0.02964 0.10427 1.29069 D30 -3.02030 -0.00004 0.13040 -0.02917 0.10124 -2.91906 Item Value Threshold Converged? Maximum Force 0.001385 0.000450 NO RMS Force 0.000315 0.000300 NO Maximum Displacement 0.331457 0.001800 NO RMS Displacement 0.110748 0.001200 NO Predicted change in Energy=-1.188557D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.332762 1.076300 0.546641 2 1 0 3.298073 1.422010 0.931561 3 6 0 1.481671 1.887919 -0.084812 4 1 0 1.736366 2.945947 -0.239276 5 6 0 0.180270 1.500670 -0.642980 6 1 0 0.018728 1.799224 -1.690340 7 6 0 -0.768847 0.857888 0.047971 8 1 0 -0.656937 0.544356 1.093449 9 6 0 2.079871 -0.361004 0.810384 10 8 0 1.672787 -0.879878 1.822235 11 8 0 2.424964 -1.088080 -0.305099 12 6 0 -2.066327 0.532504 -0.580002 13 8 0 -2.456059 0.755521 -1.704300 14 8 0 -2.854613 -0.110883 0.349396 15 6 0 -4.176457 -0.522779 -0.090711 16 1 0 -4.678994 0.301102 -0.608798 17 1 0 -4.073320 -1.390294 -0.749501 18 1 0 -4.673785 -0.779322 0.850693 19 6 0 2.247454 -2.529350 -0.228392 20 1 0 2.633346 -2.913173 0.721984 21 1 0 1.181971 -2.754489 -0.336188 22 1 0 2.830043 -2.889095 -1.083143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095219 0.000000 3 C 1.334846 2.132933 0.000000 4 H 2.113986 2.476323 1.099160 0.000000 5 C 2.495699 3.493718 1.468046 2.161767 0.000000 6 H 3.298705 4.215538 2.173888 2.524052 1.100996 7 C 3.149025 4.199858 2.478594 3.273926 1.338434 8 H 3.085492 4.054453 2.786952 3.643034 2.151892 9 C 1.483023 2.162831 2.493366 3.486504 3.030938 10 O 2.426796 2.955256 3.366608 4.346356 3.737901 11 O 2.327767 2.931245 3.129680 4.092905 3.443028 12 C 4.573513 5.643831 3.830229 4.516777 2.447143 13 O 5.301174 6.364119 4.405767 4.951837 2.938005 14 O 5.325145 6.367435 4.794487 5.546876 3.576651 15 C 6.732994 7.790754 6.150277 6.856793 4.835330 16 H 7.148475 8.201387 6.383287 6.949000 5.005255 17 H 6.985840 8.066750 6.484321 7.267446 5.144127 18 H 7.254480 8.270606 6.773403 7.493711 5.566981 19 C 3.688992 4.250004 4.485455 5.499110 4.548208 20 H 4.004621 4.390854 5.002776 6.004822 5.230939 21 H 4.096175 4.850589 4.658859 5.728151 4.382226 22 H 4.315997 4.781600 5.063065 5.996328 5.146365 6 7 8 9 10 6 H 0.000000 7 C 2.127936 0.000000 8 H 3.127410 1.097201 0.000000 9 C 3.894677 3.190951 2.896536 0.000000 10 O 4.717168 3.482732 2.826161 1.207804 0.000000 11 O 4.005669 3.756578 3.757512 1.375511 2.265981 12 C 2.680463 1.477727 2.187912 4.463461 4.663318 13 O 2.685904 2.434669 3.332991 5.305179 5.670833 14 O 4.008132 2.319439 2.410961 4.962278 4.822650 15 C 5.054710 3.679304 3.863681 6.322957 6.164458 16 H 5.048039 4.003824 4.374216 6.937919 6.902881 17 H 5.272861 4.075515 4.337166 6.430741 6.316019 18 H 5.926671 4.309682 4.236286 6.766719 6.421291 19 C 5.083411 4.543989 4.430623 2.410159 2.693710 20 H 5.904424 5.123487 4.787323 2.612990 2.503502 21 H 4.891131 4.123413 4.038294 2.801718 2.900665 22 H 5.500228 5.317077 5.355853 3.246451 3.717178 11 12 13 14 15 11 O 0.000000 12 C 4.782630 0.000000 13 O 5.401945 1.210650 0.000000 14 O 5.408994 1.378087 2.264326 0.000000 15 C 6.629049 2.409498 2.682814 1.452798 0.000000 16 H 7.244880 2.623053 2.519536 2.101484 1.095325 17 H 6.520469 2.784583 2.851613 2.080796 1.094177 18 H 7.198849 3.250633 3.715110 2.001873 1.095167 19 C 1.454185 5.301631 5.923826 5.675730 6.731413 20 H 2.104588 5.971163 6.726679 6.173277 7.262774 21 H 2.079163 4.627656 5.237094 4.873673 5.809780 22 H 2.003271 5.994574 6.450731 6.487368 7.461596 16 17 18 19 20 16 H 0.000000 17 H 1.802071 0.000000 18 H 1.815890 1.815066 0.000000 19 C 7.492120 6.443694 7.220151 0.000000 20 H 8.097708 7.033051 7.613413 1.095192 0.000000 21 H 6.615275 5.445175 6.292841 1.094332 1.803164 22 H 8.172392 7.072068 8.031083 1.095182 1.815971 21 22 21 H 0.000000 22 H 1.814443 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 -2.266542 1.343841 -0.427523 2 1 0 -3.222607 1.777571 -0.739489 3 6 0 -1.224622 2.094661 -0.063534 4 1 0 -1.304087 3.190942 -0.065813 5 6 0 0.081230 1.592801 0.381490 6 1 0 0.441808 2.019088 1.330412 7 6 0 0.814734 0.706336 -0.302291 8 1 0 0.500938 0.257715 -1.253144 9 6 0 -2.257988 -0.138682 -0.465037 10 8 0 -2.087148 -0.866185 -1.413901 11 8 0 -2.524062 -0.619708 0.795856 12 6 0 2.136035 0.276168 0.200497 13 8 0 2.721307 0.603790 1.208364 14 8 0 2.675368 -0.621628 -0.695162 15 6 0 3.979634 -1.169010 -0.363669 16 1 0 4.664759 -0.367354 -0.067544 17 1 0 3.860562 -1.896420 0.444984 18 1 0 4.285803 -1.644543 -1.301496 19 6 0 -2.560995 -2.065090 0.951299 20 1 0 -3.137896 -2.523276 0.140930 21 1 0 -1.532984 -2.440193 0.958705 22 1 0 -3.048933 -2.189844 1.923809 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4234538 0.4719453 0.4149989 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 406.3369896002 Hartrees. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\Reactant\jjb215_fw_reactant_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999893 -0.011291 -0.005934 -0.007167 Ang= -1.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=907364. 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) = -0.224223561139 A.U. after 14 cycles NFock= 13 Conv=0.30D-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 0.000544368 -0.000166669 -0.000201741 2 1 0.000017859 -0.000037509 -0.000101310 3 6 -0.000070436 0.000422570 -0.000174342 4 1 -0.000214528 0.000199935 0.000273137 5 6 -0.000212274 -0.000220727 -0.000018268 6 1 0.000143768 -0.000118033 -0.000188270 7 6 0.000200012 0.000237722 0.000468904 8 1 0.000283466 -0.000019639 -0.000305996 9 6 -0.000745739 -0.000102805 0.000743555 10 8 -0.000001607 0.000033357 -0.000321105 11 8 0.000263187 -0.000203835 -0.000204051 12 6 -0.000190840 -0.000506660 -0.000023571 13 8 -0.000024241 0.000165043 0.000074451 14 8 -0.000024489 0.000157870 0.000034303 15 6 0.000032004 0.000037861 -0.000174499 16 1 0.000007038 -0.000030594 -0.000010276 17 1 -0.000034398 0.000034278 0.000019701 18 1 0.000099058 -0.000022846 0.000041755 19 6 -0.000077041 0.000057585 0.000007802 20 1 -0.000034070 0.000008674 0.000010729 21 1 0.000044576 -0.000012475 0.000052261 22 1 -0.000005672 0.000086898 -0.000003167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000745739 RMS 0.000220474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001124331 RMS 0.000250055 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 6 7 8 9 10 11 12 13 14 DE= 9.09D-05 DEPred=-1.19D-04 R=-7.65D-01 Trust test=-7.65D-01 RLast= 4.34D-01 DXMaxT set to 7.14D-01 ITU= -1 1 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- -0.00407 0.00005 0.00122 0.00988 0.01032 Eigenvalues --- 0.01908 0.01983 0.02071 0.02074 0.02205 Eigenvalues --- 0.02621 0.03066 0.03565 0.05105 0.05711 Eigenvalues --- 0.10235 0.10274 0.10907 0.10916 0.15576 Eigenvalues --- 0.15808 0.15931 0.16000 0.16000 0.16004 Eigenvalues --- 0.16005 0.16026 0.16065 0.16147 0.20076 Eigenvalues --- 0.21740 0.22035 0.22810 0.24828 0.24937 Eigenvalues --- 0.24997 0.25020 0.25061 0.25327 0.33697 Eigenvalues --- 0.34002 0.34098 0.34124 0.34215 0.34225 Eigenvalues --- 0.34263 0.34287 0.34324 0.34339 0.34971 Eigenvalues --- 0.35681 0.37792 0.37889 0.42281 0.49478 Eigenvalues --- 0.49827 0.57999 0.67631 0.99667 1.00989 Eigenvalue 2 is 5.32D-05 Eigenvector: D5 D11 D9 D6 D7 1 -0.28938 0.28852 0.28655 -0.28044 -0.27893 D12 D10 D8 D28 D29 1 0.27545 0.27349 -0.26999 0.25136 0.25039 Use linear search instead of GDIIS. RFO step: Lambda=-4.08243743D-03 EMin=-4.07162217D-03 I= 1 Eig= -4.07D-03 Dot1= 1.26D-04 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.26D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 8.41D-05. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.20206537 RMS(Int)= 0.01156428 Iteration 2 RMS(Cart)= 0.02372875 RMS(Int)= 0.00016983 Iteration 3 RMS(Cart)= 0.00043131 RMS(Int)= 0.00002157 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00002157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06966 -0.00003 0.00000 0.00979 0.00979 2.07945 R2 2.52249 0.00020 0.00000 -0.01089 -0.01089 2.51161 R3 2.80251 0.00027 0.00000 -0.01039 -0.01039 2.79211 R4 2.07711 0.00010 0.00000 0.01434 0.01434 2.09145 R5 2.77420 -0.00014 0.00000 -0.00741 -0.00741 2.76679 R6 2.08058 0.00013 0.00000 0.00691 0.00691 2.08749 R7 2.52927 -0.00021 0.00000 -0.00324 -0.00324 2.52603 R8 2.07341 -0.00026 0.00000 -0.00076 -0.00076 2.07265 R9 2.79250 0.00017 0.00000 0.00225 0.00225 2.79475 R10 2.28242 -0.00028 0.00000 0.00274 0.00274 2.28515 R11 2.59934 0.00019 0.00000 0.00177 0.00177 2.60111 R12 2.74801 -0.00013 0.00000 0.00022 0.00022 2.74823 R13 2.28780 -0.00003 0.00000 0.00211 0.00211 2.28991 R14 2.60421 -0.00019 0.00000 -0.00440 -0.00440 2.59980 R15 2.74539 -0.00006 0.00000 0.00097 0.00097 2.74636 R16 2.06987 -0.00002 0.00000 0.00042 0.00042 2.07029 R17 2.06770 -0.00004 0.00000 0.00109 0.00109 2.06878 R18 2.06957 0.00000 0.00000 -0.00021 -0.00021 2.06936 R19 2.06961 -0.00001 0.00000 0.00113 0.00113 2.07075 R20 2.06799 -0.00005 0.00000 -0.00015 -0.00015 2.06784 R21 2.06959 -0.00003 0.00000 -0.00059 -0.00059 2.06900 A1 2.13684 0.00039 0.00000 0.00020 0.00019 2.13703 A2 1.97547 0.00038 0.00000 0.00779 0.00779 1.98326 A3 2.17085 -0.00076 0.00000 -0.00795 -0.00796 2.16289 A4 2.09903 0.00065 0.00000 0.00927 0.00927 2.10830 A5 2.19530 -0.00112 0.00000 -0.00213 -0.00214 2.19316 A6 1.98876 0.00047 0.00000 -0.00718 -0.00718 1.98158 A7 2.00449 0.00031 0.00000 -0.00007 -0.00008 2.00441 A8 2.16401 -0.00081 0.00000 -0.00891 -0.00893 2.15508 A9 2.11446 0.00050 0.00000 0.00919 0.00917 2.12363 A10 2.16134 -0.00035 0.00000 -0.00537 -0.00544 2.15590 A11 2.10481 0.00018 0.00000 -0.00469 -0.00476 2.10005 A12 2.01702 0.00017 0.00000 0.01019 0.01011 2.02713 A13 2.24314 0.00017 0.00000 0.00378 0.00377 2.24691 A14 1.90211 -0.00009 0.00000 0.00100 0.00099 1.90310 A15 2.13752 -0.00008 0.00000 -0.00503 -0.00504 2.13248 A16 2.03811 -0.00015 0.00000 0.00348 0.00348 2.04159 A17 2.26106 -0.00009 0.00000 -0.00602 -0.00602 2.25503 A18 1.89489 0.00011 0.00000 0.00261 0.00261 1.89750 A19 2.12724 -0.00001 0.00000 0.00340 0.00340 2.13064 A20 2.03590 -0.00015 0.00000 0.00391 0.00391 2.03981 A21 1.92568 0.00005 0.00000 -0.00072 -0.00072 1.92496 A22 1.89802 0.00006 0.00000 -0.00393 -0.00393 1.89409 A23 1.79178 -0.00017 0.00000 0.00354 0.00354 1.79532 A24 1.93352 -0.00002 0.00000 0.00170 0.00169 1.93521 A25 1.95459 0.00007 0.00000 -0.00020 -0.00020 1.95439 A26 1.95480 0.00000 0.00000 -0.00050 -0.00049 1.95430 A27 1.92849 0.00000 0.00000 -0.00101 -0.00101 1.92747 A28 1.89395 0.00005 0.00000 -0.00176 -0.00177 1.89218 A29 1.79206 -0.00012 0.00000 0.00370 0.00370 1.79576 A30 1.93525 -0.00004 0.00000 -0.00420 -0.00421 1.93104 A31 1.95488 0.00006 0.00000 0.00094 0.00094 1.95582 A32 1.95355 0.00004 0.00000 0.00279 0.00279 1.95634 D1 0.00284 -0.00019 0.00000 -0.02853 -0.02852 -0.02568 D2 3.12795 0.00003 0.00000 -0.03159 -0.03159 3.09635 D3 3.13569 -0.00041 0.00000 -0.02328 -0.02328 3.11241 D4 -0.02239 -0.00020 0.00000 -0.02634 -0.02635 -0.04874 D5 1.42149 0.00001 0.00000 0.22076 0.22076 1.64225 D6 -1.68919 0.00002 0.00000 0.22978 0.22979 -1.45940 D7 -1.71207 0.00022 0.00000 0.21597 0.21595 -1.49612 D8 1.46043 0.00023 0.00000 0.22498 0.22498 1.68542 D9 -2.25053 -0.00009 0.00000 0.19821 0.19819 -2.05233 D10 0.91357 -0.00025 0.00000 0.18768 0.18769 1.10126 D11 0.87549 0.00011 0.00000 0.19546 0.19545 1.07093 D12 -2.24360 -0.00004 0.00000 0.18492 0.18494 -2.05866 D13 -0.01874 -0.00009 0.00000 -0.03975 -0.03969 -0.05843 D14 3.11591 0.00004 0.00000 -0.01630 -0.01633 3.09958 D15 -3.13647 -0.00024 0.00000 -0.05079 -0.05076 3.09596 D16 -0.00182 -0.00011 0.00000 -0.02733 -0.02739 -0.02921 D17 0.00796 -0.00017 0.00000 -0.03719 -0.03723 -0.02927 D18 -3.13114 -0.00002 0.00000 -0.03445 -0.03450 3.11755 D19 -3.14002 -0.00005 0.00000 -0.01564 -0.01559 3.12757 D20 0.00406 0.00010 0.00000 -0.01290 -0.01286 -0.00880 D21 3.13803 0.00002 0.00000 -0.00871 -0.00870 3.12934 D22 0.02511 0.00003 0.00000 -0.00053 -0.00055 0.02456 D23 -0.79136 -0.00001 0.00000 0.02110 0.02109 -0.77027 D24 1.33388 -0.00002 0.00000 0.01412 0.01413 1.34801 D25 -2.87896 -0.00001 0.00000 0.01841 0.01841 -2.86055 D26 -3.13310 -0.00003 0.00000 0.00060 0.00059 -3.13251 D27 0.01076 0.00010 0.00000 0.00310 0.00311 0.01386 D28 -0.83327 -0.00003 0.00000 0.01444 0.01444 -0.81883 D29 1.29069 0.00001 0.00000 0.01355 0.01356 1.30425 D30 -2.91906 -0.00004 0.00000 0.01305 0.01305 -2.90601 Item Value Threshold Converged? Maximum Force 0.001124 0.000450 NO RMS Force 0.000250 0.000300 YES Maximum Displacement 0.940679 0.001800 NO RMS Displacement 0.217495 0.001200 NO Predicted change in Energy=-8.584765D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.291678 1.018722 0.521386 2 1 0 3.263591 1.371708 0.897770 3 6 0 1.414704 1.830682 -0.060079 4 1 0 1.626725 2.911816 -0.165370 5 6 0 0.128500 1.428652 -0.632538 6 1 0 0.028912 1.603607 -1.718694 7 6 0 -0.866838 0.902078 0.087770 8 1 0 -0.786673 0.677216 1.158272 9 6 0 2.065126 -0.426346 0.730019 10 8 0 1.498637 -0.979255 1.644169 11 8 0 2.662125 -1.126826 -0.293471 12 6 0 -2.157489 0.569463 -0.553153 13 8 0 -2.504662 0.727320 -1.703342 14 8 0 -2.990951 0.018272 0.392488 15 6 0 -4.313210 -0.387485 -0.053724 16 1 0 -4.770735 0.405032 -0.656067 17 1 0 -4.216472 -1.311329 -0.633067 18 1 0 -4.849436 -0.548284 0.887423 19 6 0 2.557460 -2.576686 -0.249383 20 1 0 2.751381 -2.943628 0.764772 21 1 0 1.552766 -2.860828 -0.576858 22 1 0 3.327829 -2.898810 -0.957553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100399 0.000000 3 C 1.329084 2.132256 0.000000 4 H 2.120755 2.486269 1.106747 0.000000 5 C 2.485745 3.489110 1.464124 2.159328 0.000000 6 H 3.237308 4.166871 2.173243 2.584034 1.104655 7 C 3.190275 4.235221 2.467711 3.212628 1.336720 8 H 3.162040 4.117623 2.767838 3.545413 2.146905 9 C 1.477523 2.167361 2.478201 3.483854 3.008007 10 O 2.425174 3.033019 3.287439 4.293166 3.585901 11 O 2.324779 2.832576 3.218289 4.171221 3.614511 12 C 4.599083 5.668941 3.820257 4.467356 2.443410 13 O 5.295207 6.360328 4.390803 4.919933 2.927803 14 O 5.378074 6.419221 4.785336 5.477840 3.573628 15 C 6.777368 7.836326 6.142418 6.795636 4.833442 16 H 7.186146 8.240101 6.375526 6.888558 5.005082 17 H 7.008418 8.092805 6.473847 7.224724 5.136757 18 H 7.320178 8.337127 6.767325 7.417636 5.567621 19 C 3.686690 4.171857 4.557040 5.567493 4.699935 20 H 3.996346 4.347663 5.026044 6.034587 5.286664 21 H 4.099151 4.797479 4.721905 5.787764 4.520097 22 H 4.313691 4.656573 5.180116 6.106119 5.391500 6 7 8 9 10 6 H 0.000000 7 C 2.134906 0.000000 8 H 3.130546 1.096798 0.000000 9 C 3.776649 3.282317 3.087719 0.000000 10 O 4.487774 3.399597 2.864024 1.209251 0.000000 11 O 4.052201 4.088443 4.154074 1.376449 2.264935 12 C 2.684826 1.478918 2.195387 4.524229 4.538062 13 O 2.680880 2.433329 3.338088 5.304259 5.490413 14 O 4.011228 2.320738 2.424762 5.086799 4.766357 15 C 5.058715 3.682455 3.878013 6.426425 6.083633 16 H 5.059879 4.005092 4.386190 7.024345 6.819997 17 H 5.262958 4.079072 4.350486 6.488427 6.161051 18 H 5.934708 4.313245 4.252205 6.917428 6.407529 19 C 5.101694 4.892983 4.873663 2.413624 2.694147 20 H 5.852930 5.323466 5.077714 2.609380 2.490275 21 H 4.853566 4.522795 4.582730 2.810186 2.911393 22 H 5.633289 5.756273 5.847547 3.248907 3.714780 11 12 13 14 15 11 O 0.000000 12 C 5.116005 0.000000 13 O 5.667564 1.211768 0.000000 14 O 5.808532 1.375757 2.265332 0.000000 15 C 7.018504 2.410873 2.689772 1.453311 0.000000 16 H 7.597727 2.620435 2.517089 2.101591 1.095550 17 H 6.889446 2.789834 2.869123 2.078823 1.094753 18 H 7.625796 3.251337 3.719838 2.004972 1.095058 19 C 1.454301 5.676378 6.217357 6.158787 7.213666 20 H 2.104428 6.178652 6.869748 6.471925 7.557264 21 H 2.077919 5.053064 5.532314 5.465731 6.387548 22 H 2.006015 6.502397 6.908182 7.089355 8.093771 16 17 18 19 20 16 H 0.000000 17 H 1.803782 0.000000 18 H 1.815865 1.815151 0.000000 19 C 7.922024 6.901775 7.763301 0.000000 20 H 8.355509 7.291731 7.970266 1.095793 0.000000 21 H 7.117498 5.973962 6.962771 1.094251 1.800973 22 H 8.751742 7.716337 8.706122 1.094869 1.816784 21 22 21 H 0.000000 22 H 1.815824 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 -2.185385 1.384288 -0.459522 2 1 0 -3.116672 1.868992 -0.789138 3 6 0 -1.113007 2.077162 -0.090203 4 1 0 -1.113369 3.183354 -0.125238 5 6 0 0.140140 1.508446 0.409641 6 1 0 0.400689 1.796571 1.443740 7 6 0 0.929935 0.711705 -0.317166 8 1 0 0.681302 0.373236 -1.330371 9 6 0 -2.248641 -0.091808 -0.474112 10 8 0 -1.905787 -0.855313 -1.346924 11 8 0 -2.832713 -0.527786 0.693533 12 6 0 2.208187 0.218301 0.239452 13 8 0 2.715159 0.449765 1.315456 14 8 0 2.808158 -0.599404 -0.690117 15 6 0 4.080498 -1.194712 -0.317462 16 1 0 4.742433 -0.436583 0.115336 17 1 0 3.890807 -2.001346 0.397971 18 1 0 4.460828 -1.574321 -1.271610 19 6 0 -2.995832 -1.964053 0.853286 20 1 0 -3.374149 -2.411496 -0.072690 21 1 0 -2.026142 -2.394343 1.121498 22 1 0 -3.719634 -2.038145 1.671430 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4931501 0.4430604 0.3959409 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 404.1672072192 Hartrees. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\Reactant\jjb215_fw_reactant_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999715 -0.007603 0.016247 0.015745 Ang= -2.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=907364. 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) = -0.224001223499 A.U. after 14 cycles NFock= 13 Conv=0.42D-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 0.007384158 0.000213667 0.002470374 2 1 -0.002134948 -0.000972785 -0.000402890 3 6 -0.000721904 0.008955118 -0.002696563 4 1 -0.000194435 -0.003125682 0.000345990 5 6 -0.002020271 -0.000791358 -0.002981317 6 1 -0.000406917 0.000561824 0.001771909 7 6 -0.001008886 -0.001180156 -0.000293429 8 1 -0.000654330 0.000384943 -0.000040625 9 6 -0.001034732 -0.005501760 0.003365448 10 8 0.000614686 0.000981441 -0.001803103 11 8 0.000583833 0.000090597 -0.000750652 12 6 0.000185333 -0.000141375 -0.001222776 13 8 -0.000006205 -0.000228590 0.001336052 14 8 -0.000664685 -0.000049758 0.001006607 15 6 0.000434339 0.000059296 -0.000812098 16 1 -0.000003606 -0.000191107 -0.000001237 17 1 -0.000234093 0.000230521 0.000092060 18 1 0.000400525 0.000059449 0.000107587 19 6 -0.000656827 0.000355277 0.000919202 20 1 0.000135443 -0.000001132 -0.000163293 21 1 0.000071829 -0.000059911 -0.000218475 22 1 -0.000068306 0.000351480 -0.000028772 ------------------------------------------------------------------- Cartesian Forces: Max 0.008955118 RMS 0.001908415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.007487602 RMS 0.001235984 Search for a local minimum. Step number 15 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 14 15 13 ITU= 0 -1 1 0 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.80950. Iteration 1 RMS(Cart)= 0.15136951 RMS(Int)= 0.01132002 Iteration 2 RMS(Cart)= 0.02762858 RMS(Int)= 0.00031091 Iteration 3 RMS(Cart)= 0.00043059 RMS(Int)= 0.00000399 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000399 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07945 -0.00234 -0.00796 0.00000 -0.00796 2.07150 R2 2.51161 0.00749 0.01005 0.00000 0.01005 2.52165 R3 2.79211 0.00394 0.00860 0.00000 0.00860 2.80071 R4 2.09145 -0.00312 -0.01136 0.00000 -0.01136 2.08009 R5 2.76679 0.00425 0.00541 0.00000 0.00541 2.77220 R6 2.08749 -0.00162 -0.00559 0.00000 -0.00559 2.08191 R7 2.52603 0.00166 0.00321 0.00000 0.00321 2.52924 R8 2.07265 -0.00017 0.00260 0.00000 0.00260 2.07525 R9 2.79475 -0.00026 -0.00155 0.00000 -0.00155 2.79320 R10 2.28515 -0.00210 -0.00184 0.00000 -0.00184 2.28331 R11 2.60111 -0.00017 -0.00182 0.00000 -0.00182 2.59930 R12 2.74823 -0.00059 -0.00001 0.00000 -0.00001 2.74822 R13 2.28991 -0.00130 -0.00165 0.00000 -0.00165 2.28825 R14 2.59980 0.00027 0.00355 0.00000 0.00355 2.60335 R15 2.74636 -0.00040 -0.00082 0.00000 -0.00082 2.74554 R16 2.07029 -0.00014 -0.00096 0.00000 -0.00096 2.06933 R17 2.06878 -0.00026 -0.00073 0.00000 -0.00073 2.06806 R18 2.06936 -0.00011 0.00027 0.00000 0.00027 2.06963 R19 2.07075 -0.00013 -0.00159 0.00000 -0.00159 2.06916 R20 2.06784 0.00001 0.00026 0.00000 0.00026 2.06809 R21 2.06900 -0.00013 0.00065 0.00000 0.00065 2.06965 A1 2.13703 0.00022 -0.00132 0.00000 -0.00132 2.13571 A2 1.98326 -0.00043 -0.00565 0.00000 -0.00565 1.97761 A3 2.16289 0.00021 0.00697 0.00000 0.00697 2.16986 A4 2.10830 -0.00029 -0.01182 0.00000 -0.01182 2.09648 A5 2.19316 -0.00021 0.00662 0.00000 0.00662 2.19978 A6 1.98158 0.00051 0.00524 0.00000 0.00524 1.98681 A7 2.00441 -0.00009 -0.00020 0.00000 -0.00020 2.00421 A8 2.15508 0.00062 0.01099 0.00000 0.01099 2.16608 A9 2.12363 -0.00054 -0.01096 0.00000 -0.01095 2.11268 A10 2.15590 0.00006 0.00536 0.00000 0.00538 2.16127 A11 2.10005 0.00089 0.00309 0.00000 0.00311 2.10316 A12 2.02713 -0.00095 -0.00839 0.00000 -0.00838 2.01875 A13 2.24691 0.00030 -0.00120 0.00000 -0.00120 2.24571 A14 1.90310 -0.00058 -0.00230 0.00000 -0.00230 1.90080 A15 2.13248 0.00029 0.00378 0.00000 0.00378 2.13626 A16 2.04159 -0.00109 -0.00415 0.00000 -0.00415 2.03744 A17 2.25503 0.00045 0.00484 0.00000 0.00484 2.25987 A18 1.89750 -0.00002 -0.00160 0.00000 -0.00160 1.89590 A19 2.13064 -0.00043 -0.00323 0.00000 -0.00323 2.12741 A20 2.03981 -0.00102 -0.00437 0.00000 -0.00437 2.03544 A21 1.92496 0.00023 -0.00397 0.00000 -0.00397 1.92098 A22 1.89409 0.00039 0.00894 0.00000 0.00894 1.90303 A23 1.79532 -0.00072 -0.00430 0.00000 -0.00430 1.79102 A24 1.93521 -0.00014 -0.00194 0.00000 -0.00195 1.93327 A25 1.95439 0.00017 0.00044 0.00000 0.00045 1.95484 A26 1.95430 0.00005 0.00095 0.00000 0.00095 1.95525 A27 1.92747 0.00020 -0.00349 0.00000 -0.00349 1.92399 A28 1.89218 0.00018 0.00706 0.00000 0.00706 1.89924 A29 1.79576 -0.00065 -0.00479 0.00000 -0.00478 1.79097 A30 1.93104 0.00020 0.00307 0.00000 0.00307 1.93412 A31 1.95582 0.00008 -0.00016 0.00000 -0.00016 1.95566 A32 1.95634 -0.00005 -0.00207 0.00000 -0.00207 1.95427 D1 -0.02568 0.00012 0.02596 0.00000 0.02596 0.00028 D2 3.09635 0.00037 0.02885 0.00000 0.02885 3.12520 D3 3.11241 -0.00024 0.02524 0.00000 0.02524 3.13765 D4 -0.04874 0.00002 0.02812 0.00000 0.02813 -0.02061 D5 1.64225 0.00017 -0.05374 0.00000 -0.05374 1.58851 D6 -1.45940 -0.00029 -0.06295 0.00000 -0.06295 -1.52235 D7 -1.49612 0.00050 -0.05308 0.00000 -0.05308 -1.54920 D8 1.68542 0.00004 -0.06229 0.00000 -0.06229 1.62312 D9 -2.05233 -0.00055 -0.23622 0.00000 -0.23621 -2.28855 D10 1.10126 -0.00033 -0.22560 0.00000 -0.22560 0.87565 D11 1.07093 -0.00031 -0.23365 0.00000 -0.23365 0.83728 D12 -2.05866 -0.00010 -0.22303 0.00000 -0.22304 -2.28170 D13 -0.05843 0.00035 0.03388 0.00000 0.03386 -0.02457 D14 3.09958 0.00013 0.01422 0.00000 0.01423 3.11381 D15 3.09596 0.00057 0.04502 0.00000 0.04502 3.14098 D16 -0.02921 0.00036 0.02537 0.00000 0.02538 -0.00383 D17 -0.02927 0.00008 0.04652 0.00000 0.04653 0.01726 D18 3.11755 0.00027 0.04127 0.00000 0.04128 -3.12436 D19 3.12757 -0.00012 0.02833 0.00000 0.02832 -3.12730 D20 -0.00880 0.00006 0.02308 0.00000 0.02307 0.01427 D21 3.12934 0.00034 0.00427 0.00000 0.00427 3.13361 D22 0.02456 -0.00008 -0.00413 0.00000 -0.00413 0.02043 D23 -0.77027 -0.00023 -0.09794 0.00000 -0.09794 -0.86821 D24 1.34801 0.00026 -0.09178 0.00000 -0.09178 1.25622 D25 -2.86055 -0.00005 -0.09346 0.00000 -0.09346 -2.95401 D26 -3.13251 -0.00002 -0.00346 0.00000 -0.00346 -3.13597 D27 0.01386 0.00015 -0.00825 0.00000 -0.00826 0.00561 D28 -0.81883 -0.00011 -0.09622 0.00000 -0.09622 -0.91505 D29 1.30425 0.00012 -0.09538 0.00000 -0.09538 1.20887 D30 -2.90601 -0.00002 -0.09252 0.00000 -0.09252 -2.99852 Item Value Threshold Converged? Maximum Force 0.007488 0.000450 NO RMS Force 0.001236 0.000300 NO Maximum Displacement 0.570795 0.001800 NO RMS Displacement 0.174920 0.001200 NO Predicted change in Energy=-2.262658D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.310092 1.051192 0.505931 2 1 0 3.288552 1.381411 0.873628 3 6 0 1.461536 1.877917 -0.108158 4 1 0 1.732835 2.933516 -0.262185 5 6 0 0.145291 1.519309 -0.647552 6 1 0 -0.040745 1.860170 -1.678542 7 6 0 -0.791418 0.854273 0.039228 8 1 0 -0.654995 0.493413 1.067409 9 6 0 2.039232 -0.382521 0.766002 10 8 0 1.498777 -0.887539 1.721405 11 8 0 2.548095 -1.127728 -0.272118 12 6 0 -2.105791 0.564695 -0.571789 13 8 0 -2.515168 0.830951 -1.679840 14 8 0 -2.881552 -0.104137 0.349481 15 6 0 -4.217879 -0.482571 -0.076982 16 1 0 -4.746321 0.389940 -0.475220 17 1 0 -4.141588 -1.268994 -0.834186 18 1 0 -4.670530 -0.848231 0.850843 19 6 0 2.383711 -2.570031 -0.184246 20 1 0 2.713958 -2.929851 0.795749 21 1 0 1.331098 -2.816389 -0.354528 22 1 0 3.025777 -2.933701 -0.993559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096189 0.000000 3 C 1.334401 2.132700 0.000000 4 H 2.113379 2.473733 1.100735 0.000000 5 C 2.497202 3.494724 1.466986 2.160737 0.000000 6 H 3.309502 4.222204 2.173308 2.510722 1.101697 7 C 3.142603 4.197649 2.478987 3.284198 1.338418 8 H 3.068894 4.046932 2.788999 3.663831 2.152676 9 C 1.482071 2.164218 2.491479 3.485276 3.033497 10 O 2.427815 3.011670 3.316087 4.311598 3.638241 11 O 2.325876 2.856009 3.200217 4.142276 3.594610 12 C 4.571453 5.644041 3.829534 4.521307 2.446303 13 O 5.301815 6.364462 4.402329 4.947329 2.935558 14 O 5.320942 6.368027 4.795871 5.558240 3.576510 15 C 6.731019 7.792598 6.150498 6.864032 4.834286 16 H 7.154919 8.207411 6.394240 6.963808 5.023250 17 H 6.985939 8.071447 6.467238 7.245490 5.117304 18 H 7.242641 8.265520 6.778924 7.519543 5.571586 19 C 3.687142 4.189478 4.543174 5.542449 4.684856 20 H 4.011958 4.350081 5.049776 6.038286 5.336309 21 H 4.081299 4.791818 4.702575 5.764662 4.504473 22 H 4.317413 4.709101 5.136385 6.052342 5.314717 6 7 8 9 10 6 H 0.000000 7 C 2.127457 0.000000 8 H 3.128191 1.098175 0.000000 9 C 3.915579 3.173396 2.849029 0.000000 10 O 4.634617 3.332960 2.640733 1.208276 0.000000 11 O 4.196147 3.895846 3.831738 1.375488 2.265589 12 C 2.677233 1.478098 2.190174 4.457367 4.512276 13 O 2.679937 2.434554 3.334900 5.310106 5.534748 14 O 4.005191 2.320229 2.414548 4.946221 4.656520 15 C 5.049938 3.679849 3.867340 6.314433 6.006525 16 H 5.074643 4.015161 4.373712 6.941258 6.742282 17 H 5.226999 4.061373 4.344937 6.445849 6.204053 18 H 5.930273 4.313322 4.239273 6.726440 6.230552 19 C 5.266648 4.675173 4.492779 2.409737 2.691726 20 H 6.054321 5.213404 4.810653 2.635342 2.550400 21 H 5.050264 4.258389 4.113546 2.771417 2.838674 22 H 5.731837 5.475982 5.435144 3.252360 3.726867 11 12 13 14 15 11 O 0.000000 12 C 4.961125 0.000000 13 O 5.608453 1.210892 0.000000 14 O 5.560143 1.377634 2.264237 0.000000 15 C 6.799464 2.408840 2.682110 1.452877 0.000000 16 H 7.453393 2.648067 2.573644 2.098001 1.095043 17 H 6.714740 2.752406 2.787497 2.084623 1.094368 18 H 7.310794 3.255477 3.724191 2.001371 1.095199 19 C 1.454298 5.489292 6.148373 5.838534 6.924592 20 H 2.101309 6.108354 6.900430 6.284389 7.402783 21 H 2.083134 4.826090 5.463818 5.059482 6.026183 22 H 2.002548 6.224923 6.733919 6.686309 7.701864 16 17 18 19 20 16 H 0.000000 17 H 1.801839 0.000000 18 H 1.815835 1.815529 0.000000 19 C 7.725506 6.685405 7.334734 0.000000 20 H 8.263905 7.239726 7.672473 1.094954 0.000000 21 H 6.872418 5.707433 6.430094 1.094386 1.802307 22 H 8.468812 7.359875 8.184385 1.095214 1.816280 21 22 21 H 0.000000 22 H 1.814955 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 -2.223570 1.360550 -0.448474 2 1 0 -3.178107 1.798932 -0.762021 3 6 0 -1.175282 2.107879 -0.097451 4 1 0 -1.248951 3.205997 -0.115583 5 6 0 0.128842 1.608534 0.351949 6 1 0 0.510486 2.075672 1.273831 7 6 0 0.840354 0.678525 -0.296278 8 1 0 0.504357 0.183379 -1.217106 9 6 0 -2.226038 -0.121450 -0.462790 10 8 0 -1.913716 -0.868305 -1.359781 11 8 0 -2.696826 -0.578093 0.746260 12 6 0 2.163826 0.258288 0.210273 13 8 0 2.762508 0.624968 1.196877 14 8 0 2.684491 -0.684776 -0.648456 15 6 0 3.989151 -1.225740 -0.307763 16 1 0 4.701697 -0.411152 -0.140898 17 1 0 3.894782 -1.848208 0.587374 18 1 0 4.241980 -1.816893 -1.194372 19 6 0 -2.780454 -2.020341 0.913316 20 1 0 -3.298849 -2.470955 0.060592 21 1 0 -1.767783 -2.423795 1.010288 22 1 0 -3.352243 -2.120810 1.842002 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4440362 0.4649612 0.4067316 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 405.7160150754 Hartrees. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Lowest energy guess from the checkpoint file: "H:\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\Reactant\jjb215_fw_reactant_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.002920 0.002113 0.001622 Ang= -0.45 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999811 0.016123 -0.008387 -0.006957 Ang= 2.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=907364. 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) = -0.224336874435 A.U. after 11 cycles NFock= 10 Conv=0.37D-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 0.001537779 -0.000047111 0.000043035 2 1 -0.000344323 -0.000217602 -0.000309417 3 6 -0.000015228 0.001758315 -0.000352578 4 1 -0.000300663 -0.000379202 0.000389650 5 6 -0.000535338 -0.000394813 -0.000549122 6 1 0.000128346 -0.000103287 0.000130868 7 6 0.000098613 0.000127177 0.000357871 8 1 0.000227096 0.000022749 -0.000241956 9 6 -0.000979911 -0.000894648 0.001303955 10 8 0.000049280 0.000223750 -0.000691105 11 8 0.000392380 -0.000147471 -0.000282132 12 6 -0.000167263 -0.000566474 -0.000188076 13 8 -0.000040113 0.000142065 0.000262246 14 8 -0.000098977 0.000131683 0.000188498 15 6 0.000093155 0.000105853 -0.000305576 16 1 -0.000001487 -0.000061017 -0.000021131 17 1 -0.000070929 0.000049551 0.000054691 18 1 0.000176822 -0.000005100 0.000038710 19 6 -0.000157453 0.000139841 0.000169745 20 1 -0.000013122 -0.000016023 -0.000011038 21 1 0.000043420 -0.000024775 0.000003357 22 1 -0.000022086 0.000156538 0.000009504 ------------------------------------------------------------------- Cartesian Forces: Max 0.001758315 RMS 0.000432249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001358711 RMS 0.000339602 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 Update second derivatives using D2CorX and points 11 12 14 15 13 16 ITU= 0 0 -1 1 0 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00049 0.00001 0.00195 0.00988 0.01052 Eigenvalues --- 0.01897 0.01976 0.02049 0.02075 0.02093 Eigenvalues --- 0.02594 0.03030 0.03366 0.05076 0.05434 Eigenvalues --- 0.10260 0.10282 0.10896 0.10913 0.13944 Eigenvalues --- 0.15798 0.15989 0.15999 0.16001 0.16005 Eigenvalues --- 0.16007 0.16025 0.16066 0.16129 0.17369 Eigenvalues --- 0.21709 0.22024 0.22344 0.24920 0.24941 Eigenvalues --- 0.24993 0.25017 0.25038 0.25242 0.33632 Eigenvalues --- 0.33781 0.34098 0.34123 0.34171 0.34219 Eigenvalues --- 0.34226 0.34286 0.34317 0.34331 0.34744 Eigenvalues --- 0.35150 0.37781 0.37902 0.40073 0.49403 Eigenvalues --- 0.49750 0.57665 0.66332 0.99681 1.00905 RFO step: Lambda=-8.39927052D-04 EMin=-4.94595622D-04 Quartic linear search produced a step of 0.00002. Iteration 1 RMS(Cart)= 0.18588407 RMS(Int)= 0.05944782 Iteration 2 RMS(Cart)= 0.12599985 RMS(Int)= 0.01262864 Iteration 3 RMS(Cart)= 0.02859590 RMS(Int)= 0.00044435 Iteration 4 RMS(Cart)= 0.00074245 RMS(Int)= 0.00003569 Iteration 5 RMS(Cart)= 0.00000028 RMS(Int)= 0.00003569 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07150 -0.00048 0.00000 -0.01217 -0.01217 2.05933 R2 2.52165 0.00094 0.00000 0.00980 0.00980 2.53145 R3 2.80071 0.00076 0.00000 0.00623 0.00623 2.80694 R4 2.08009 -0.00049 0.00000 -0.01175 -0.01175 2.06834 R5 2.77220 0.00041 0.00000 0.00969 0.00969 2.78189 R6 2.08191 -0.00018 0.00000 -0.00537 -0.00537 2.07654 R7 2.52924 -0.00005 0.00000 -0.00124 -0.00124 2.52801 R8 2.07525 -0.00021 0.00000 0.00497 0.00497 2.08022 R9 2.79320 0.00012 0.00000 0.00241 0.00241 2.79561 R10 2.28331 -0.00066 0.00000 -0.00155 -0.00155 2.28176 R11 2.59930 0.00011 0.00000 0.00427 0.00427 2.60356 R12 2.74822 -0.00023 0.00000 -0.00287 -0.00287 2.74535 R13 2.28825 -0.00020 0.00000 0.00008 0.00008 2.28834 R14 2.60335 -0.00019 0.00000 -0.00414 -0.00414 2.59921 R15 2.74554 -0.00014 0.00000 -0.00077 -0.00077 2.74477 R16 2.06933 -0.00004 0.00000 -0.00138 -0.00138 2.06795 R17 2.06806 -0.00008 0.00000 -0.00032 -0.00032 2.06774 R18 2.06963 -0.00004 0.00000 0.00026 0.00026 2.06989 R19 2.06916 -0.00001 0.00000 -0.00008 -0.00008 2.06908 R20 2.06809 -0.00004 0.00000 0.00051 0.00051 2.06860 R21 2.06965 -0.00007 0.00000 -0.00103 -0.00103 2.06862 A1 2.13571 0.00049 0.00000 0.00606 0.00595 2.14166 A2 1.97761 0.00042 0.00000 0.01480 0.01469 1.99229 A3 2.16986 -0.00092 0.00000 -0.02095 -0.02106 2.14881 A4 2.09648 0.00071 0.00000 0.00916 0.00906 2.10554 A5 2.19978 -0.00136 0.00000 -0.02127 -0.02137 2.17841 A6 1.98681 0.00065 0.00000 0.01247 0.01237 1.99919 A7 2.00421 0.00035 0.00000 0.00137 0.00137 2.00558 A8 2.16608 -0.00086 0.00000 -0.01540 -0.01540 2.15068 A9 2.11268 0.00051 0.00000 0.01393 0.01393 2.12661 A10 2.16127 -0.00040 0.00000 -0.01231 -0.01235 2.14892 A11 2.10316 0.00034 0.00000 0.00762 0.00758 2.11073 A12 2.01875 0.00005 0.00000 0.00474 0.00470 2.02345 A13 2.24571 0.00020 0.00000 0.00921 0.00919 2.25490 A14 1.90080 -0.00021 0.00000 -0.00490 -0.00491 1.89589 A15 2.13626 0.00001 0.00000 -0.00404 -0.00406 2.13221 A16 2.03744 -0.00035 0.00000 -0.00465 -0.00465 2.03279 A17 2.25987 -0.00002 0.00000 -0.00516 -0.00522 2.25466 A18 1.89590 0.00011 0.00000 0.00533 0.00528 1.90118 A19 2.12741 -0.00009 0.00000 -0.00017 -0.00023 2.12718 A20 2.03544 -0.00033 0.00000 -0.00253 -0.00253 2.03291 A21 1.92098 0.00010 0.00000 -0.00867 -0.00867 1.91231 A22 1.90303 0.00012 0.00000 0.01160 0.01161 1.91464 A23 1.79102 -0.00030 0.00000 -0.00493 -0.00494 1.78607 A24 1.93327 -0.00003 0.00000 0.00060 0.00061 1.93388 A25 1.95484 0.00009 0.00000 0.00177 0.00174 1.95658 A26 1.95525 0.00001 0.00000 -0.00061 -0.00061 1.95464 A27 1.92399 0.00007 0.00000 -0.00878 -0.00879 1.91520 A28 1.89924 0.00008 0.00000 0.00997 0.00997 1.90921 A29 1.79097 -0.00025 0.00000 -0.00229 -0.00231 1.78867 A30 1.93412 0.00000 0.00000 -0.00123 -0.00121 1.93290 A31 1.95566 0.00006 0.00000 0.00024 0.00022 1.95589 A32 1.95427 0.00003 0.00000 0.00214 0.00213 1.95640 D1 0.00028 -0.00019 0.00000 -0.02759 -0.02761 -0.02733 D2 3.12520 0.00004 0.00000 -0.00013 -0.00015 3.12505 D3 3.13765 -0.00046 0.00000 -0.05668 -0.05666 3.08099 D4 -0.02061 -0.00023 0.00000 -0.02922 -0.02920 -0.04981 D5 1.58851 0.00013 0.00000 0.41971 0.41971 2.00822 D6 -1.52235 0.00005 0.00000 0.40987 0.40984 -1.11251 D7 -1.54920 0.00039 0.00000 0.44648 0.44651 -1.10269 D8 1.62312 0.00030 0.00000 0.43664 0.43664 2.05976 D9 -2.28855 -0.00016 0.00000 -0.04437 -0.04436 -2.33291 D10 0.87565 -0.00026 0.00000 -0.04005 -0.04007 0.83559 D11 0.83728 0.00006 0.00000 -0.01841 -0.01840 0.81889 D12 -2.28170 -0.00004 0.00000 -0.01409 -0.01410 -2.29580 D13 -0.02457 -0.00006 0.00000 -0.01854 -0.01851 -0.04307 D14 3.11381 0.00002 0.00000 -0.00117 -0.00122 3.11260 D15 3.14098 -0.00016 0.00000 -0.01379 -0.01373 3.12724 D16 -0.00383 -0.00008 0.00000 0.00359 0.00356 -0.00027 D17 0.01726 -0.00017 0.00000 -0.21163 -0.21166 -0.19440 D18 -3.12436 0.00004 0.00000 -0.19205 -0.19211 2.96672 D19 -3.12730 -0.00010 0.00000 -0.19564 -0.19559 2.96030 D20 0.01427 0.00012 0.00000 -0.17607 -0.17604 -0.16176 D21 3.13361 0.00009 0.00000 0.00918 0.00915 -3.14043 D22 0.02043 0.00000 0.00000 -0.00020 -0.00017 0.02026 D23 -0.86821 -0.00004 0.00000 -0.14384 -0.14381 -1.01202 D24 1.25622 0.00004 0.00000 -0.14446 -0.14447 1.11175 D25 -2.95401 -0.00001 0.00000 -0.13877 -0.13878 -3.09278 D26 -3.13597 -0.00005 0.00000 -0.01453 -0.01455 3.13267 D27 0.00561 0.00015 0.00000 0.00327 0.00329 0.00890 D28 -0.91505 -0.00005 0.00000 -0.16062 -0.16058 -1.07564 D29 1.20887 0.00005 0.00000 -0.15789 -0.15790 1.05097 D30 -2.99852 -0.00004 0.00000 -0.15597 -0.15599 3.12867 Item Value Threshold Converged? Maximum Force 0.001359 0.000450 NO RMS Force 0.000340 0.000300 NO Maximum Displacement 0.882036 0.001800 NO RMS Displacement 0.282623 0.001200 NO Predicted change in Energy=-8.185834D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.288845 1.004981 0.362871 2 1 0 3.293616 1.253752 0.703610 3 6 0 1.468380 1.907212 -0.191483 4 1 0 1.778679 2.951260 -0.299404 5 6 0 0.111999 1.618211 -0.685269 6 1 0 -0.117205 2.031362 -1.677367 7 6 0 -0.794855 0.933860 0.021053 8 1 0 -0.584043 0.499792 1.010452 9 6 0 1.897480 -0.407377 0.604518 10 8 0 1.032023 -0.847255 1.322461 11 8 0 2.726094 -1.225728 -0.131610 12 6 0 -2.156374 0.703536 -0.509760 13 8 0 -2.696811 1.201900 -1.472010 14 8 0 -2.802748 -0.202933 0.297927 15 6 0 -4.166469 -0.541144 -0.070233 16 1 0 -4.790389 0.356988 -0.030153 17 1 0 -4.180010 -0.979314 -1.072778 18 1 0 -4.442831 -1.269670 0.699600 19 6 0 2.489370 -2.654839 -0.021293 20 1 0 2.574826 -2.963987 1.025584 21 1 0 1.495494 -2.890055 -0.415191 22 1 0 3.287896 -3.075459 -0.640756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089750 0.000000 3 C 1.339586 2.135342 0.000000 4 H 2.118225 2.486484 1.094518 0.000000 5 C 2.492651 3.490631 1.472113 2.168810 0.000000 6 H 3.317394 4.231717 2.176544 2.517811 1.098856 7 C 3.103402 4.157381 2.472816 3.285677 1.337763 8 H 2.987987 3.962178 2.763679 3.647996 2.147279 9 C 1.485367 2.172180 2.484967 3.480176 2.992407 10 O 2.435404 3.148335 3.173251 4.197220 3.309977 11 O 2.326319 2.677218 3.376498 4.286371 3.902309 12 C 4.540080 5.610473 3.832621 4.536646 2.452132 13 O 5.316233 6.373479 4.414298 4.946239 2.946471 14 O 5.233316 6.281097 4.789026 5.594213 3.574772 15 C 6.652005 7.711898 6.144972 6.898855 4.831809 16 H 7.119685 8.166623 6.449915 7.067913 5.104240 17 H 6.916980 7.999827 6.404141 7.180077 5.031763 18 H 7.113571 8.137585 6.769713 7.584289 5.568141 19 C 3.685387 4.055784 4.678001 5.657806 4.934746 20 H 4.034065 4.290647 5.141405 6.113884 5.476228 21 H 4.050444 4.653612 4.802557 5.849321 4.723501 22 H 4.319186 4.533148 5.323485 6.222186 5.667349 6 7 8 9 10 6 H 0.000000 7 C 2.132685 0.000000 8 H 3.128580 1.100803 0.000000 9 C 3.900435 3.063987 2.673144 0.000000 10 O 4.313482 2.864179 2.126866 1.207456 0.000000 11 O 4.591551 4.133305 3.903682 1.377745 2.264384 12 C 2.699007 1.479373 2.196538 4.348503 3.990973 13 O 2.717452 2.432800 3.334571 5.292376 5.090413 14 O 4.013228 2.323918 2.433961 4.714652 4.021231 15 C 5.059368 3.681271 3.883968 6.102841 5.390513 16 H 5.230247 4.037288 4.335504 6.761261 6.097561 17 H 5.092748 4.039304 4.411188 6.330586 5.737587 18 H 5.937829 4.315518 4.256509 6.399385 5.526339 19 C 5.612245 4.864843 4.523502 2.406878 2.682702 20 H 6.285418 5.249480 4.687904 2.678124 2.636081 21 H 5.330500 4.478653 4.224689 2.713870 2.721630 22 H 6.224861 5.760338 5.522755 3.256168 3.729353 11 12 13 14 15 11 O 0.000000 12 C 5.263416 0.000000 13 O 6.090808 1.210935 0.000000 14 O 5.639034 1.375443 2.262179 0.000000 15 C 6.926749 2.404765 2.676393 1.452468 0.000000 16 H 7.681978 2.699657 2.678786 2.090900 1.094314 17 H 6.974295 2.691482 2.667763 2.092475 1.094200 18 H 7.217085 3.253302 3.724665 1.997283 1.095339 19 C 1.452779 5.753280 6.623858 5.841256 6.983574 20 H 2.093687 6.179989 7.168176 6.088613 7.246795 21 H 2.089206 5.124352 5.952846 5.118989 6.139561 22 H 1.999090 6.628578 7.402939 6.799153 7.894037 16 17 18 19 20 16 H 0.000000 17 H 1.801480 0.000000 18 H 1.816412 1.815132 0.000000 19 C 7.878202 6.956554 7.105899 0.000000 20 H 8.147996 7.346418 7.226651 1.094909 0.000000 21 H 7.085468 6.024508 6.255566 1.094657 1.801737 22 H 8.798478 7.768532 8.051184 1.094669 1.815926 21 22 21 H 0.000000 22 H 1.816029 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 -2.172788 1.383557 -0.414425 2 1 0 -3.140361 1.779105 -0.722483 3 6 0 -1.128224 2.170444 -0.124279 4 1 0 -1.207737 3.258427 -0.213391 5 6 0 0.191341 1.687644 0.314776 6 1 0 0.614646 2.218836 1.178566 7 6 0 0.852270 0.700190 -0.299811 8 1 0 0.442973 0.145430 -1.157998 9 6 0 -2.104174 -0.099933 -0.384995 10 8 0 -1.435832 -0.846441 -1.058787 11 8 0 -2.986967 -0.562496 0.566263 12 6 0 2.192990 0.279373 0.162715 13 8 0 2.932523 0.817951 0.956054 14 8 0 2.544038 -0.882325 -0.484639 15 6 0 3.845986 -1.437428 -0.158365 16 1 0 4.628176 -0.722740 -0.432085 17 1 0 3.890005 -1.671633 0.909569 18 1 0 3.877389 -2.340167 -0.777916 19 6 0 -3.056544 -2.003296 0.738953 20 1 0 -3.325680 -2.476893 -0.210836 21 1 0 -2.090549 -2.373491 1.096840 22 1 0 -3.844101 -2.113684 1.491194 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4842334 0.4785697 0.3979170 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 407.1068874366 Hartrees. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\Reactant\jjb215_fw_reactant_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999670 0.019380 0.010557 0.013179 Ang= 2.95 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=907364. 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) = -0.223981404790 A.U. after 14 cycles NFock= 13 Conv=0.95D-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 -0.005041343 0.000642987 0.000392906 2 1 0.002017621 0.000095758 -0.000494571 3 6 -0.001066902 -0.005013051 0.002393907 4 1 0.000871933 0.001013926 -0.001505107 5 6 0.002291027 0.002083598 0.000603797 6 1 -0.000449720 -0.000029264 -0.000054480 7 6 -0.001789822 0.000385339 -0.001933929 8 1 -0.001726013 -0.000258536 0.000954237 9 6 0.005136806 0.001358526 -0.003385470 10 8 -0.000227831 -0.001774276 0.001977913 11 8 -0.000453454 0.001364604 0.000826887 12 6 0.000923277 0.002128630 0.000714221 13 8 -0.000202092 -0.000391487 -0.001088895 14 8 0.000078907 -0.000514212 0.000436943 15 6 -0.000155543 -0.000281540 0.000161665 16 1 -0.000071354 0.000023317 -0.000046503 17 1 -0.000035407 0.000039797 -0.000129545 18 1 -0.000160206 -0.000004704 0.000022244 19 6 -0.000088521 -0.000445551 0.000478843 20 1 -0.000045910 -0.000150751 -0.000102159 21 1 0.000078767 -0.000104456 -0.000024227 22 1 0.000115779 -0.000168652 -0.000198677 ------------------------------------------------------------------- Cartesian Forces: Max 0.005136806 RMS 0.001485362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.012171885 RMS 0.002504673 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 -- RFO/linear search Update second derivatives using D2CorX and points 11 12 14 15 13 17 16 DE= 3.55D-04 DEPred=-8.19D-04 R=-4.34D-01 Trust test=-4.34D-01 RLast= 1.02D+00 DXMaxT set to 3.57D-01 ITU= -1 0 0 -1 1 0 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.54684. Iteration 1 RMS(Cart)= 0.13925773 RMS(Int)= 0.01442516 Iteration 2 RMS(Cart)= 0.02980328 RMS(Int)= 0.00038459 Iteration 3 RMS(Cart)= 0.00053115 RMS(Int)= 0.00000888 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000888 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05933 0.00173 0.00665 0.00000 0.00665 2.06598 R2 2.53145 0.00014 -0.00536 0.00000 -0.00536 2.52609 R3 2.80694 -0.00133 -0.00341 0.00000 -0.00341 2.80353 R4 2.06834 0.00136 0.00642 0.00000 0.00642 2.07476 R5 2.78189 0.00069 -0.00530 0.00000 -0.00530 2.77659 R6 2.07654 0.00013 0.00294 0.00000 0.00294 2.07947 R7 2.52801 0.00107 0.00068 0.00000 0.00068 2.52868 R8 2.08022 0.00063 -0.00272 0.00000 -0.00272 2.07750 R9 2.79561 -0.00053 -0.00132 0.00000 -0.00132 2.79429 R10 2.28176 0.00199 0.00085 0.00000 0.00085 2.28261 R11 2.60356 -0.00105 -0.00233 0.00000 -0.00233 2.60123 R12 2.74535 0.00086 0.00157 0.00000 0.00157 2.74692 R13 2.28834 0.00079 -0.00004 0.00000 -0.00004 2.28829 R14 2.59921 0.00091 0.00226 0.00000 0.00226 2.60148 R15 2.74477 0.00045 0.00042 0.00000 0.00042 2.74519 R16 2.06795 0.00006 0.00075 0.00000 0.00075 2.06871 R17 2.06774 0.00010 0.00017 0.00000 0.00017 2.06791 R18 2.06989 0.00006 -0.00014 0.00000 -0.00014 2.06975 R19 2.06908 -0.00006 0.00005 0.00000 0.00005 2.06912 R20 2.06860 -0.00004 -0.00028 0.00000 -0.00028 2.06832 R21 2.06862 0.00026 0.00056 0.00000 0.00056 2.06919 A1 2.14166 -0.00481 -0.00325 0.00000 -0.00323 2.13843 A2 1.99229 -0.00485 -0.00803 0.00000 -0.00800 1.98429 A3 2.14881 0.00972 0.01151 0.00000 0.01154 2.16035 A4 2.10554 -0.00598 -0.00495 0.00000 -0.00493 2.10061 A5 2.17841 0.01217 0.01169 0.00000 0.01171 2.19012 A6 1.99919 -0.00617 -0.00676 0.00000 -0.00674 1.99244 A7 2.00558 -0.00337 -0.00075 0.00000 -0.00075 2.00483 A8 2.15068 0.00764 0.00842 0.00000 0.00842 2.15910 A9 2.12661 -0.00430 -0.00762 0.00000 -0.00762 2.11899 A10 2.14892 0.00280 0.00676 0.00000 0.00677 2.15568 A11 2.11073 -0.00196 -0.00414 0.00000 -0.00413 2.10660 A12 2.02345 -0.00083 -0.00257 0.00000 -0.00256 2.02089 A13 2.25490 0.00163 -0.00503 0.00000 -0.00502 2.24988 A14 1.89589 -0.00087 0.00269 0.00000 0.00269 1.89858 A15 2.13221 -0.00078 0.00222 0.00000 0.00222 2.13443 A16 2.03279 0.00045 0.00254 0.00000 0.00254 2.03533 A17 2.25466 0.00035 0.00285 0.00000 0.00287 2.25752 A18 1.90118 -0.00030 -0.00289 0.00000 -0.00287 1.89831 A19 2.12718 -0.00004 0.00012 0.00000 0.00014 2.12732 A20 2.03291 0.00019 0.00138 0.00000 0.00138 2.03429 A21 1.91231 0.00002 0.00474 0.00000 0.00474 1.91706 A22 1.91464 -0.00001 -0.00635 0.00000 -0.00635 1.90829 A23 1.78607 0.00024 0.00270 0.00000 0.00271 1.78878 A24 1.93388 -0.00012 -0.00033 0.00000 -0.00034 1.93354 A25 1.95658 -0.00010 -0.00095 0.00000 -0.00095 1.95563 A26 1.95464 0.00000 0.00033 0.00000 0.00033 1.95497 A27 1.91520 0.00028 0.00480 0.00000 0.00481 1.92001 A28 1.90921 0.00009 -0.00545 0.00000 -0.00545 1.90376 A29 1.78867 0.00004 0.00126 0.00000 0.00126 1.78993 A30 1.93290 -0.00012 0.00066 0.00000 0.00066 1.93356 A31 1.95589 -0.00008 -0.00012 0.00000 -0.00012 1.95577 A32 1.95640 -0.00018 -0.00116 0.00000 -0.00116 1.95523 D1 -0.02733 0.00064 0.01510 0.00000 0.01510 -0.01223 D2 3.12505 -0.00156 0.00008 0.00000 0.00009 3.12514 D3 3.08099 0.00282 0.03098 0.00000 0.03098 3.11197 D4 -0.04981 0.00061 0.01597 0.00000 0.01597 -0.03385 D5 2.00822 -0.00006 -0.22951 0.00000 -0.22951 1.77871 D6 -1.11251 0.00137 -0.22412 0.00000 -0.22411 -1.33662 D7 -1.10269 -0.00204 -0.24417 0.00000 -0.24418 -1.34687 D8 2.05976 -0.00061 -0.23877 0.00000 -0.23877 1.82099 D9 -2.33291 0.00194 0.02426 0.00000 0.02426 -2.30865 D10 0.83559 0.00304 0.02191 0.00000 0.02191 0.85750 D11 0.81889 -0.00014 0.01006 0.00000 0.01006 0.82894 D12 -2.29580 0.00096 0.00771 0.00000 0.00771 -2.28809 D13 -0.04307 0.00004 0.01012 0.00000 0.01011 -0.03296 D14 3.11260 -0.00054 0.00067 0.00000 0.00068 3.11327 D15 3.12724 0.00118 0.00751 0.00000 0.00750 3.13474 D16 -0.00027 0.00060 -0.00195 0.00000 -0.00194 -0.00221 D17 -0.19440 0.00090 0.11574 0.00000 0.11575 -0.07865 D18 2.96672 0.00020 0.10505 0.00000 0.10507 3.07179 D19 2.96030 0.00033 0.10695 0.00000 0.10694 3.06724 D20 -0.16176 -0.00037 0.09626 0.00000 0.09625 -0.06551 D21 -3.14043 -0.00080 -0.00500 0.00000 -0.00499 3.13776 D22 0.02026 0.00047 0.00009 0.00000 0.00009 0.02035 D23 -1.01202 -0.00002 0.07864 0.00000 0.07864 -0.93338 D24 1.11175 0.00007 0.07900 0.00000 0.07901 1.19076 D25 -3.09278 -0.00008 0.07589 0.00000 0.07589 -3.01689 D26 3.13267 0.00036 0.00796 0.00000 0.00796 3.14063 D27 0.00890 -0.00029 -0.00180 0.00000 -0.00181 0.00709 D28 -1.07564 0.00006 0.08781 0.00000 0.08780 -0.98783 D29 1.05097 -0.00008 0.08634 0.00000 0.08634 1.13732 D30 3.12867 0.00004 0.08530 0.00000 0.08531 -3.06921 Item Value Threshold Converged? Maximum Force 0.012172 0.000450 NO RMS Force 0.002505 0.000300 NO Maximum Displacement 0.468392 0.001800 NO RMS Displacement 0.156081 0.001200 NO Predicted change in Energy=-4.576959D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.298679 1.028415 0.446448 2 1 0 3.289423 1.321268 0.804087 3 6 0 1.464807 1.889337 -0.145474 4 1 0 1.755506 2.939386 -0.280801 5 6 0 0.130569 1.562746 -0.667026 6 1 0 -0.072703 1.933605 -1.682922 7 6 0 -0.795359 0.892945 0.029101 8 1 0 -0.627567 0.501926 1.042785 9 6 0 1.970132 -0.395820 0.700569 10 8 0 1.267484 -0.870505 1.560797 11 8 0 2.640126 -1.175355 -0.214972 12 6 0 -2.131088 0.630947 -0.548538 13 8 0 -2.598661 1.003489 -1.601579 14 8 0 -2.849699 -0.145941 0.331909 15 6 0 -4.198413 -0.505448 -0.070630 16 1 0 -4.777985 0.399806 -0.278015 17 1 0 -4.153350 -1.148709 -0.954744 18 1 0 -4.573016 -1.041182 0.808154 19 6 0 2.441891 -2.611975 -0.115947 20 1 0 2.659218 -2.950845 0.902294 21 1 0 1.410243 -2.850673 -0.392851 22 1 0 3.162731 -3.002323 -0.841874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093271 0.000000 3 C 1.336750 2.133915 0.000000 4 H 2.115595 2.479555 1.097917 0.000000 5 C 2.495203 3.492971 1.469309 2.164424 0.000000 6 H 3.313162 4.226590 2.174774 2.513939 1.100410 7 C 3.124997 4.179654 2.476212 3.284947 1.338122 8 H 3.032445 4.008879 2.777571 3.656792 2.150247 9 C 1.483565 2.167864 2.488591 3.483210 3.015011 10 O 2.431262 3.076478 3.250696 4.259685 3.489481 11 O 2.326083 2.773660 3.283069 4.209273 3.741581 12 C 4.557501 5.629217 3.830988 4.528376 2.448955 13 O 5.308387 6.368496 4.406443 4.944787 2.938512 14 O 5.281858 6.329650 4.794289 5.576967 3.577635 15 C 6.695693 7.756914 6.149199 6.881875 4.834583 16 H 7.141370 8.191648 6.419402 7.009705 5.059412 17 H 6.952114 8.036738 6.438038 7.216738 5.078064 18 H 7.185698 8.209697 6.778838 7.555192 5.574971 19 C 3.686358 4.127368 4.606232 5.596062 4.803560 20 H 4.021479 4.319462 5.094291 6.075462 5.406416 21 H 4.067071 4.729595 4.746774 5.801427 4.603369 22 H 4.318936 4.628031 5.224582 6.131802 5.483104 6 7 8 9 10 6 H 0.000000 7 C 2.129843 0.000000 8 H 3.128428 1.099366 0.000000 9 C 3.909019 3.124056 2.769675 0.000000 10 O 4.492310 3.116275 2.396481 1.207904 0.000000 11 O 4.379493 4.017462 3.882402 1.376511 2.265047 12 C 2.687136 1.478676 2.193065 4.408461 4.272463 13 O 2.692990 2.433769 3.336081 5.303944 5.334749 14 O 4.011952 2.321914 2.421352 4.840364 4.357333 15 C 5.056673 3.680519 3.873685 6.217533 5.715842 16 H 5.144510 4.024775 4.356708 6.864964 6.445355 17 H 5.165519 4.051223 4.375599 6.387797 5.982540 18 H 5.942023 4.314911 4.242970 6.575778 5.891268 19 C 5.425946 4.773394 4.523340 2.408443 2.687642 20 H 6.164787 5.241306 4.769100 2.653994 2.588120 21 H 5.172305 4.365478 4.177755 2.745059 2.785352 22 H 5.961441 5.621226 5.495276 3.255039 3.729536 11 12 13 14 15 11 O 0.000000 12 C 5.112581 0.000000 13 O 5.840799 1.210912 0.000000 14 O 5.612215 1.376641 2.263313 0.000000 15 C 6.872789 2.406994 2.679534 1.452692 0.000000 16 H 7.583764 2.670706 2.620249 2.094787 1.094713 17 H 6.833689 2.724284 2.732657 2.088188 1.094292 18 H 7.286577 3.255708 3.726334 1.999522 1.095262 19 C 1.453610 5.622794 6.378545 5.855153 6.966573 20 H 2.097860 6.154769 7.039277 6.208139 7.345315 21 H 2.085892 4.968596 5.690949 5.097839 6.087769 22 H 2.000983 6.427380 7.058138 6.759142 7.811251 16 17 18 19 20 16 H 0.000000 17 H 1.801675 0.000000 18 H 1.816100 1.815349 0.000000 19 C 7.824557 6.807491 7.247777 0.000000 20 H 8.242086 7.287480 7.480700 1.094934 0.000000 21 H 6.990920 5.845167 6.365223 1.094509 1.802047 22 H 8.657216 7.548091 8.149260 1.094967 1.816122 21 22 21 H 0.000000 22 H 1.815443 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 -2.198584 1.367494 -0.447230 2 1 0 -3.158334 1.784614 -0.763667 3 6 0 -1.153805 2.135014 -0.121269 4 1 0 -1.230766 3.228918 -0.174887 5 6 0 0.156069 1.645750 0.330085 6 1 0 0.552756 2.145259 1.226763 7 6 0 0.848133 0.688496 -0.298631 8 1 0 0.482701 0.162825 -1.192350 9 6 0 -2.167454 -0.115711 -0.437238 10 8 0 -1.679280 -0.869747 -1.244796 11 8 0 -2.842299 -0.565652 0.674931 12 6 0 2.178357 0.271243 0.194203 13 8 0 2.837881 0.725780 1.102350 14 8 0 2.625095 -0.780581 -0.573414 15 6 0 3.927727 -1.325947 -0.232772 16 1 0 4.682649 -0.533922 -0.267207 17 1 0 3.882693 -1.776409 0.763486 18 1 0 4.082635 -2.075947 -1.015781 19 6 0 -2.920350 -2.006486 0.850673 20 1 0 -3.325289 -2.472790 -0.053464 21 1 0 -1.921440 -2.394305 1.073666 22 1 0 -3.599333 -2.105768 1.703947 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4576083 0.4704421 0.4026792 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 406.1699243016 Hartrees. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Lowest energy guess from the checkpoint file: "H:\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\Reactant\jjb215_fw_reactant_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999899 0.011402 0.005876 0.006060 Ang= 1.63 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999930 -0.008144 -0.004840 -0.007084 Ang= -1.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=907364. 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) = -0.224500802597 A.U. after 12 cycles NFock= 11 Conv=0.74D-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 -0.001429103 0.000472576 -0.000061595 2 1 0.000705269 -0.000040820 -0.000372230 3 6 -0.000232832 -0.001420044 0.001065891 4 1 0.000213076 0.000226206 -0.000450328 5 6 0.000729054 0.000693070 0.000016488 6 1 -0.000167472 -0.000060331 0.000019356 7 6 -0.000523219 -0.000152855 -0.000354616 8 1 -0.000265597 -0.000289498 0.000155717 9 6 0.000951121 -0.000077337 -0.000716796 10 8 -0.000234870 -0.000086164 0.000232505 11 8 0.000151304 0.000593964 0.000281014 12 6 0.000313241 0.000724718 0.000141539 13 8 -0.000063371 -0.000192239 -0.000329748 14 8 0.000009884 -0.000154080 0.000379512 15 6 -0.000040348 0.000004818 -0.000120582 16 1 -0.000034495 -0.000031928 -0.000045568 17 1 -0.000054721 0.000029186 -0.000019600 18 1 0.000053410 0.000002608 0.000030054 19 6 -0.000141562 -0.000130255 0.000311346 20 1 -0.000037567 -0.000080735 -0.000057764 21 1 0.000066877 -0.000067046 -0.000006855 22 1 0.000031922 0.000036185 -0.000097741 ------------------------------------------------------------------- Cartesian Forces: Max 0.001429103 RMS 0.000412131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002180944 RMS 0.000454898 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 Update second derivatives using D2CorX and points 13 17 16 18 ITU= 0 -1 0 0 -1 1 0 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00114 0.00240 0.00988 0.01075 Eigenvalues --- 0.01912 0.01983 0.02069 0.02075 0.02328 Eigenvalues --- 0.02580 0.03060 0.03375 0.05092 0.05744 Eigenvalues --- 0.10265 0.10277 0.10909 0.10919 0.15720 Eigenvalues --- 0.15828 0.15997 0.16000 0.16002 0.16006 Eigenvalues --- 0.16018 0.16059 0.16083 0.16131 0.21421 Eigenvalues --- 0.21781 0.22058 0.24739 0.24936 0.24989 Eigenvalues --- 0.25006 0.25026 0.25104 0.29844 0.32661 Eigenvalues --- 0.33728 0.34098 0.34123 0.34151 0.34217 Eigenvalues --- 0.34226 0.34310 0.34318 0.34331 0.34891 Eigenvalues --- 0.36260 0.37787 0.37879 0.41197 0.49658 Eigenvalues --- 0.49862 0.57658 0.63028 0.99708 1.01315 RFO step: Lambda=-4.40832751D-04 EMin= 7.36804498D-07 Quartic linear search produced a step of -0.00551. Iteration 1 RMS(Cart)= 0.17076827 RMS(Int)= 0.04289473 Iteration 2 RMS(Cart)= 0.11714315 RMS(Int)= 0.00678205 Iteration 3 RMS(Cart)= 0.01047480 RMS(Int)= 0.00002781 Iteration 4 RMS(Cart)= 0.00005441 RMS(Int)= 0.00000783 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000783 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06598 0.00051 0.00003 0.00621 0.00624 2.07222 R2 2.52609 -0.00058 -0.00002 -0.00595 -0.00598 2.52012 R3 2.80353 -0.00036 -0.00002 -0.00511 -0.00512 2.79841 R4 2.07476 0.00033 0.00003 0.00874 0.00877 2.08353 R5 2.77659 -0.00004 -0.00002 -0.00573 -0.00576 2.77083 R6 2.07947 -0.00001 0.00001 0.00379 0.00380 2.08328 R7 2.52868 0.00036 0.00000 -0.00094 -0.00093 2.52775 R8 2.07750 0.00021 -0.00001 0.00358 0.00357 2.08107 R9 2.79429 -0.00025 -0.00001 0.00163 0.00162 2.79591 R10 2.28261 0.00034 0.00000 0.00188 0.00188 2.28449 R11 2.60123 -0.00045 -0.00001 -0.00132 -0.00133 2.59990 R12 2.74692 0.00026 0.00001 0.00010 0.00011 2.74704 R13 2.28829 0.00025 0.00000 0.00133 0.00133 2.28962 R14 2.60148 0.00026 0.00001 -0.00292 -0.00291 2.59857 R15 2.74519 0.00011 0.00000 -0.00016 -0.00016 2.74503 R16 2.06871 0.00000 0.00000 -0.00080 -0.00080 2.06791 R17 2.06791 0.00000 0.00000 0.00103 0.00103 2.06894 R18 2.06975 0.00000 0.00000 -0.00058 -0.00058 2.06916 R19 2.06912 -0.00004 0.00000 -0.00053 -0.00052 2.06860 R20 2.06832 -0.00005 0.00000 0.00006 0.00006 2.06838 R21 2.06919 0.00007 0.00000 -0.00037 -0.00036 2.06882 A1 2.13843 -0.00069 -0.00002 0.00000 -0.00003 2.13840 A2 1.98429 -0.00074 -0.00004 0.00833 0.00828 1.99257 A3 2.16035 0.00144 0.00005 -0.00818 -0.00815 2.15220 A4 2.10061 -0.00104 -0.00002 0.00002 -0.00002 2.10060 A5 2.19012 0.00218 0.00005 0.00425 0.00430 2.19442 A6 1.99244 -0.00115 -0.00003 -0.00429 -0.00433 1.98811 A7 2.00483 -0.00053 0.00000 0.00135 0.00135 2.00618 A8 2.15910 0.00144 0.00004 -0.00090 -0.00087 2.15823 A9 2.11899 -0.00091 -0.00003 -0.00035 -0.00038 2.11861 A10 2.15568 0.00061 0.00003 -0.00225 -0.00224 2.15345 A11 2.10660 -0.00048 -0.00002 -0.00316 -0.00320 2.10340 A12 2.02089 -0.00013 -0.00001 0.00537 0.00534 2.02623 A13 2.24988 0.00004 -0.00002 0.00771 0.00769 2.25757 A14 1.89858 -0.00019 0.00001 -0.00579 -0.00578 1.89280 A15 2.13443 0.00015 0.00001 -0.00197 -0.00196 2.13247 A16 2.03533 -0.00003 0.00001 -0.00182 -0.00181 2.03352 A17 2.25752 0.00015 0.00001 -0.00195 -0.00194 2.25559 A18 1.89831 -0.00011 -0.00001 0.00135 0.00134 1.89965 A19 2.12732 -0.00003 0.00000 0.00061 0.00061 2.12793 A20 2.03429 -0.00015 0.00001 -0.00203 -0.00202 2.03227 A21 1.91706 0.00008 0.00002 -0.00573 -0.00571 1.91135 A22 1.90829 0.00008 -0.00003 0.00782 0.00779 1.91608 A23 1.78878 -0.00011 0.00001 -0.00344 -0.00343 1.78535 A24 1.93354 -0.00008 0.00000 0.00033 0.00033 1.93388 A25 1.95563 0.00002 0.00000 0.00047 0.00046 1.95609 A26 1.95497 0.00001 0.00000 0.00038 0.00038 1.95535 A27 1.92001 0.00018 0.00002 -0.00507 -0.00505 1.91495 A28 1.90376 0.00010 -0.00002 0.00923 0.00921 1.91297 A29 1.78993 -0.00016 0.00001 -0.00475 -0.00475 1.78518 A30 1.93356 -0.00006 0.00000 -0.00169 -0.00169 1.93188 A31 1.95577 0.00001 0.00000 0.00175 0.00173 1.95750 A32 1.95523 -0.00006 -0.00001 0.00055 0.00054 1.95578 D1 -0.01223 0.00007 0.00007 -0.01512 -0.01504 -0.02726 D2 3.12514 -0.00041 0.00000 -0.02305 -0.02305 3.10209 D3 3.11197 0.00051 0.00014 -0.00399 -0.00385 3.10812 D4 -0.03385 0.00003 0.00007 -0.01192 -0.01186 -0.04571 D5 1.77871 0.00027 -0.00105 0.39575 0.39471 2.17341 D6 -1.33662 0.00053 -0.00102 0.39786 0.39685 -0.93977 D7 -1.34687 -0.00013 -0.00112 0.38556 0.38443 -0.96244 D8 1.82099 0.00013 -0.00109 0.38767 0.38657 2.20756 D9 -2.30865 0.00026 0.00011 0.01162 0.01173 -2.29692 D10 0.85750 0.00042 0.00010 0.00692 0.00702 0.86452 D11 0.82894 -0.00019 0.00005 0.00413 0.00418 0.83312 D12 -2.28809 -0.00002 0.00004 -0.00058 -0.00054 -2.28863 D13 -0.03296 -0.00009 0.00005 -0.02361 -0.02355 -0.05651 D14 3.11327 -0.00016 0.00000 -0.01226 -0.01227 3.10100 D15 3.13474 0.00007 0.00003 -0.02863 -0.02858 3.10616 D16 -0.00221 0.00001 -0.00001 -0.01728 -0.01730 -0.01951 D17 -0.07865 0.00026 0.00053 0.19861 0.19913 0.12048 D18 3.07179 0.00004 0.00048 0.19675 0.19721 -3.01418 D19 3.06724 0.00019 0.00049 0.20914 0.20964 -3.00631 D20 -0.06551 -0.00002 0.00044 0.20727 0.20772 0.14221 D21 3.13776 -0.00017 -0.00002 -0.00712 -0.00713 3.13063 D22 0.02035 0.00008 0.00000 -0.00535 -0.00536 0.01499 D23 -0.93338 -0.00004 0.00036 -0.09863 -0.09826 -1.03164 D24 1.19076 0.00006 0.00036 -0.09801 -0.09765 1.09311 D25 -3.01689 -0.00004 0.00035 -0.09574 -0.09540 -3.11230 D26 3.14063 0.00014 0.00004 0.00403 0.00407 -3.13849 D27 0.00709 -0.00006 -0.00001 0.00234 0.00233 0.00943 D28 -0.98783 -0.00001 0.00040 -0.10280 -0.10238 -1.09022 D29 1.13732 0.00000 0.00039 -0.10102 -0.10063 1.03669 D30 -3.06921 -0.00001 0.00039 -0.09889 -0.09851 3.11547 Item Value Threshold Converged? Maximum Force 0.002181 0.000450 NO RMS Force 0.000455 0.000300 NO Maximum Displacement 0.978095 0.001800 NO RMS Displacement 0.261735 0.001200 NO Predicted change in Energy=-4.047108D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.246424 0.962409 0.376371 2 1 0 3.250889 1.238445 0.718895 3 6 0 1.389987 1.853131 -0.125212 4 1 0 1.666585 2.918655 -0.186747 5 6 0 0.051947 1.555465 -0.645759 6 1 0 -0.173070 1.997984 -1.630076 7 6 0 -0.854384 0.825124 0.013343 8 1 0 -0.654287 0.341356 0.982202 9 6 0 1.928294 -0.475937 0.527644 10 8 0 1.004907 -1.000064 1.105648 11 8 0 2.913693 -1.207541 -0.094118 12 6 0 -2.203354 0.610200 -0.555080 13 8 0 -2.633177 0.916671 -1.645651 14 8 0 -2.983817 -0.025714 0.381614 15 6 0 -4.350854 -0.322789 -0.009572 16 1 0 -4.885233 0.611174 -0.208631 17 1 0 -4.351294 -0.967261 -0.894625 18 1 0 -4.739418 -0.838838 0.874529 19 6 0 2.780497 -2.654045 -0.039011 20 1 0 2.763332 -2.983874 1.004631 21 1 0 1.864983 -2.958506 -0.555877 22 1 0 3.680316 -2.990950 -0.563751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096571 0.000000 3 C 1.333587 2.133850 0.000000 4 H 2.116652 2.480588 1.102559 0.000000 5 C 2.492428 3.492279 1.466262 2.162414 0.000000 6 H 3.309410 4.221144 2.174567 2.512999 1.102423 7 C 3.125003 4.185917 2.472488 3.283016 1.337628 8 H 3.027682 4.015532 2.773245 3.659967 2.150136 9 C 1.480855 2.173693 2.478014 3.478808 3.004022 10 O 2.434031 3.194516 3.131138 4.179050 3.241341 11 O 2.318467 2.599526 3.419117 4.311537 4.015981 12 C 4.559844 5.636175 3.826456 4.521179 2.447066 13 O 5.282156 6.349555 4.401652 4.962287 2.935597 14 O 5.322765 6.370511 4.787180 5.533406 3.573721 15 C 6.732366 7.794524 6.140460 6.837245 4.828791 16 H 7.164225 8.212810 6.397484 6.946313 5.045643 17 H 6.990632 8.078476 6.442741 7.198354 5.080808 18 H 7.231503 8.257380 6.768735 7.502128 5.567866 19 C 3.679201 3.993390 4.717583 5.684859 5.053030 20 H 4.029275 4.259968 5.153565 6.120628 5.539043 21 H 4.048230 4.600019 4.854168 5.892084 4.865297 22 H 4.309168 4.440425 5.376156 6.254653 5.817361 6 7 8 9 10 6 H 0.000000 7 C 2.130872 0.000000 8 H 3.130492 1.101253 0.000000 9 C 3.897663 3.114572 2.746691 0.000000 10 O 4.226122 2.825138 2.137187 1.208900 0.000000 11 O 4.707724 4.282718 4.035842 1.375806 2.264055 12 C 2.683955 1.479533 2.198891 4.407097 3.955238 13 O 2.687305 2.434080 3.339551 5.241143 4.947643 14 O 4.005315 2.322506 2.433548 4.934861 4.169353 15 C 5.046375 3.680154 3.884496 6.303947 5.512403 16 H 5.113534 4.042622 4.403611 6.938880 6.246372 17 H 5.176014 4.033042 4.347737 6.457358 5.717610 18 H 5.930610 4.313224 4.253557 6.686584 5.751233 19 C 5.735540 5.031870 4.670444 2.406554 2.683024 20 H 6.354765 5.345931 4.768414 2.685991 2.652878 21 H 5.465744 4.694127 4.427358 2.709460 2.708485 22 H 6.393364 5.954743 5.681815 3.253616 3.729388 11 12 13 14 15 11 O 0.000000 12 C 5.449847 0.000000 13 O 6.138998 1.211617 0.000000 14 O 6.033544 1.375101 2.262927 0.000000 15 C 7.318713 2.404122 2.676458 1.452608 0.000000 16 H 8.009000 2.704164 2.688886 2.090310 1.094291 17 H 7.312905 2.686507 2.658038 2.094109 1.094835 18 H 7.722973 3.251940 3.724160 1.996565 1.094954 19 C 1.453668 5.980000 6.681255 6.349202 7.502785 20 H 2.094091 6.325980 7.166627 6.493734 7.663003 21 H 2.092580 5.411749 6.036394 5.743781 6.773631 22 H 1.997202 6.898256 7.503347 7.355067 8.480913 16 17 18 19 20 16 H 0.000000 17 H 1.801981 0.000000 18 H 1.815773 1.815775 0.000000 19 C 8.333897 7.378331 7.789651 0.000000 20 H 8.537969 7.634907 7.804444 1.094656 0.000000 21 H 7.643861 6.536200 7.082172 1.094538 1.800794 22 H 9.298927 8.289244 8.808641 1.094774 1.816792 21 22 21 H 0.000000 22 H 1.815640 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 -2.121092 1.381925 -0.474329 2 1 0 -3.073187 1.814922 -0.803718 3 6 0 -1.047288 2.127636 -0.211049 4 1 0 -1.082127 3.221491 -0.344851 5 6 0 0.242553 1.629371 0.276769 6 1 0 0.656813 2.177550 1.138874 7 6 0 0.899360 0.604726 -0.278170 8 1 0 0.502089 0.014140 -1.118492 9 6 0 -2.134746 -0.094222 -0.357130 10 8 0 -1.408996 -0.910952 -0.874506 11 8 0 -3.184421 -0.456819 0.454996 12 6 0 2.222410 0.191696 0.239481 13 8 0 2.817505 0.581801 1.220142 14 8 0 2.748575 -0.763497 -0.598170 15 6 0 4.053420 -1.291028 -0.238779 16 1 0 4.792489 -0.484326 -0.260709 17 1 0 4.007161 -1.749100 0.754545 18 1 0 4.229855 -2.032269 -1.025135 19 6 0 -3.369601 -1.881136 0.679003 20 1 0 -3.530608 -2.387658 -0.277963 21 1 0 -2.492078 -2.289691 1.189932 22 1 0 -4.261812 -1.903124 1.313043 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6028250 0.4435556 0.3825200 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 405.3670869863 Hartrees. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\Reactant\jjb215_fw_reactant_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999804 0.002282 0.014599 0.013197 Ang= 2.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=907364. 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) = -0.224532071776 A.U. after 14 cycles NFock= 13 Conv=0.72D-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 0.002885915 -0.002204004 0.002615094 2 1 -0.000731744 -0.000423129 -0.000765452 3 6 -0.001357494 0.004734643 -0.001168392 4 1 0.000070487 -0.001570011 -0.000460817 5 6 -0.001118271 0.000928178 -0.001565000 6 1 -0.000066199 -0.000033260 0.001193990 7 6 -0.001790794 0.000855842 -0.001178557 8 1 -0.001431173 0.000267452 0.000626557 9 6 0.002456934 0.000451811 -0.000087465 10 8 0.000430932 -0.001829245 0.000774246 11 8 0.000091793 -0.000687980 0.000152443 12 6 0.001201956 0.000639949 -0.000924674 13 8 -0.000139874 -0.000177039 0.000290431 14 8 -0.000390332 -0.000502339 0.000340353 15 6 -0.000247325 -0.000100046 0.000234159 16 1 -0.000058807 -0.000026353 -0.000111261 17 1 0.000094269 0.000157718 0.000109023 18 1 -0.000296679 -0.000171792 0.000067664 19 6 0.000188020 -0.000083787 0.000077225 20 1 0.000043736 0.000002092 -0.000041740 21 1 0.000020903 0.000156613 -0.000067204 22 1 0.000143747 -0.000385313 -0.000110623 ------------------------------------------------------------------- Cartesian Forces: Max 0.004734643 RMS 0.001089121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.009066408 RMS 0.002185400 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 -- RFO/linear search Update second derivatives using D2CorX and points 18 19 DE= -3.13D-05 DEPred=-4.05D-04 R= 7.73D-02 Trust test= 7.73D-02 RLast= 9.16D-01 DXMaxT set to 1.78D-01 ITU= -1 0 -1 0 0 -1 1 0 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00003 0.00096 0.00270 0.00863 0.00989 Eigenvalues --- 0.01468 0.01915 0.02001 0.02068 0.02077 Eigenvalues --- 0.02549 0.03050 0.03370 0.05117 0.05359 Eigenvalues --- 0.10143 0.10256 0.10904 0.10929 0.12924 Eigenvalues --- 0.15782 0.15943 0.15998 0.16000 0.16002 Eigenvalues --- 0.16007 0.16031 0.16074 0.16117 0.18869 Eigenvalues --- 0.21866 0.22081 0.23189 0.24856 0.24991 Eigenvalues --- 0.24999 0.25031 0.25367 0.26823 0.33678 Eigenvalues --- 0.34077 0.34115 0.34130 0.34200 0.34224 Eigenvalues --- 0.34242 0.34314 0.34330 0.34500 0.35001 Eigenvalues --- 0.35236 0.37784 0.37900 0.41599 0.49379 Eigenvalues --- 0.50145 0.57979 0.77705 0.99642 1.01373 RFO step: Lambda=-1.43112625D-03 EMin= 3.08371909D-05 Quartic linear search produced a step of -0.41874. Iteration 1 RMS(Cart)= 0.28285742 RMS(Int)= 0.01483802 Iteration 2 RMS(Cart)= 0.02548361 RMS(Int)= 0.00045894 Iteration 3 RMS(Cart)= 0.00041939 RMS(Int)= 0.00040089 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00040089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07222 -0.00102 -0.00261 0.03040 0.02779 2.10001 R2 2.52012 0.00785 0.00250 -0.02460 -0.02210 2.49801 R3 2.79841 0.00165 0.00214 -0.01478 -0.01263 2.78578 R4 2.08353 -0.00147 -0.00367 0.03168 0.02801 2.11154 R5 2.77083 0.00382 0.00241 -0.02023 -0.01782 2.75301 R6 2.08328 -0.00107 -0.00159 0.01199 0.01040 2.09367 R7 2.52775 0.00129 0.00039 0.00227 0.00266 2.53041 R8 2.08107 0.00017 -0.00149 -0.00164 -0.00313 2.07794 R9 2.79591 -0.00012 -0.00068 -0.00274 -0.00342 2.79249 R10 2.28449 0.00083 -0.00079 0.00384 0.00305 2.28754 R11 2.59990 0.00088 0.00056 -0.01133 -0.01078 2.58912 R12 2.74704 0.00027 -0.00005 0.00499 0.00494 2.75198 R13 2.28962 -0.00026 -0.00056 0.00344 0.00288 2.29251 R14 2.59857 0.00124 0.00122 -0.00021 0.00101 2.59958 R15 2.74503 0.00043 0.00007 0.00115 0.00122 2.74625 R16 2.06791 0.00003 0.00033 -0.00047 -0.00014 2.06777 R17 2.06894 -0.00018 -0.00043 0.00057 0.00014 2.06907 R18 2.06916 0.00024 0.00024 -0.00183 -0.00158 2.06758 R19 2.06860 -0.00004 0.00022 -0.00128 -0.00106 2.06754 R20 2.06838 -0.00003 -0.00002 -0.00236 -0.00238 2.06599 R21 2.06882 0.00029 0.00015 0.00045 0.00060 2.06942 A1 2.13840 -0.00424 0.00001 -0.01406 -0.01530 2.12310 A2 1.99257 -0.00441 -0.00347 -0.01718 -0.02190 1.97067 A3 2.15220 0.00866 0.00341 0.03174 0.03390 2.18611 A4 2.10060 -0.00476 0.00001 -0.01986 -0.02152 2.07907 A5 2.19442 0.00907 -0.00180 0.06397 0.06054 2.25496 A6 1.98811 -0.00432 0.00181 -0.04524 -0.04506 1.94306 A7 2.00618 -0.00261 -0.00056 -0.00533 -0.00589 2.00028 A8 2.15823 0.00546 0.00036 0.03585 0.03622 2.19445 A9 2.11861 -0.00287 0.00016 -0.03051 -0.03035 2.08826 A10 2.15345 0.00154 0.00094 0.02027 0.02120 2.17465 A11 2.10340 -0.00049 0.00134 -0.02407 -0.02273 2.08067 A12 2.02623 -0.00104 -0.00224 0.00363 0.00139 2.02762 A13 2.25757 0.00205 -0.00322 0.00424 0.00079 2.25836 A14 1.89280 -0.00047 0.00242 -0.01000 -0.00781 1.88499 A15 2.13247 -0.00161 0.00082 0.00476 0.00535 2.13782 A16 2.03352 0.00048 0.00076 -0.00758 -0.00682 2.02670 A17 2.25559 0.00032 0.00081 0.00312 0.00386 2.25944 A18 1.89965 -0.00005 -0.00056 -0.00252 -0.00315 1.89650 A19 2.12793 -0.00028 -0.00026 -0.00046 -0.00079 2.12714 A20 2.03227 0.00050 0.00085 -0.01278 -0.01193 2.02034 A21 1.91135 0.00010 0.00239 0.00807 0.01046 1.92180 A22 1.91608 -0.00028 -0.00326 0.00741 0.00413 1.92021 A23 1.78535 0.00046 0.00144 -0.01696 -0.01551 1.76984 A24 1.93388 -0.00011 -0.00014 -0.00334 -0.00350 1.93037 A25 1.95609 -0.00006 -0.00019 0.00324 0.00308 1.95917 A26 1.95535 -0.00007 -0.00016 0.00131 0.00114 1.95650 A27 1.91495 0.00000 0.00212 0.01263 0.01472 1.92967 A28 1.91297 -0.00034 -0.00386 0.01197 0.00807 1.92104 A29 1.78518 0.00053 0.00199 -0.02220 -0.02019 1.76499 A30 1.93188 0.00007 0.00071 -0.00432 -0.00369 1.92818 A31 1.95750 -0.00013 -0.00073 0.00507 0.00440 1.96190 A32 1.95578 -0.00012 -0.00023 -0.00326 -0.00349 1.95229 D1 -0.02726 0.00044 0.00630 -0.02087 -0.01442 -0.04168 D2 3.10209 -0.00075 0.00965 -0.14127 -0.13175 2.97034 D3 3.10812 0.00168 0.00161 0.08365 0.08539 -3.08968 D4 -0.04571 0.00049 0.00497 -0.03675 -0.03194 -0.07766 D5 2.17341 -0.00007 -0.16528 0.19083 0.02554 2.19895 D6 -0.93977 0.00073 -0.16618 0.23129 0.06506 -0.87471 D7 -0.96244 -0.00122 -0.16098 0.09424 -0.06668 -1.02912 D8 2.20756 -0.00042 -0.16187 0.13470 -0.02716 2.18040 D9 -2.29692 0.00115 -0.00491 0.12070 0.11555 -2.18137 D10 0.86452 0.00208 -0.00294 0.12038 0.11721 0.98173 D11 0.83312 0.00003 -0.00175 0.00715 0.00563 0.83875 D12 -2.28863 0.00095 0.00023 0.00683 0.00730 -2.28133 D13 -0.05651 0.00018 0.00986 -0.07050 -0.06067 -0.11718 D14 3.10100 -0.00012 0.00514 -0.05720 -0.05202 3.04898 D15 3.10616 0.00115 0.01197 -0.07117 -0.05924 3.04692 D16 -0.01951 0.00086 0.00724 -0.05787 -0.05060 -0.07011 D17 0.12048 0.00014 -0.08338 0.26763 0.18430 0.30478 D18 -3.01418 0.00007 -0.08258 0.24473 0.16218 -2.85201 D19 -3.00631 -0.00016 -0.08778 0.27983 0.19202 -2.81428 D20 0.14221 -0.00023 -0.08698 0.25693 0.16990 0.31212 D21 3.13063 -0.00030 0.00299 -0.04273 -0.03977 3.09085 D22 0.01499 0.00036 0.00224 -0.00577 -0.00350 0.01149 D23 -1.03164 0.00008 0.04114 0.04052 0.08156 -0.95008 D24 1.09311 -0.00005 0.04089 0.05094 0.09189 1.18500 D25 -3.11230 -0.00005 0.03995 0.04080 0.08079 -3.03150 D26 -3.13849 0.00002 -0.00170 0.04040 0.03867 -3.09982 D27 0.00943 -0.00005 -0.00098 0.01949 0.01854 0.02796 D28 -1.09022 0.00015 0.04287 0.04442 0.08724 -1.00297 D29 1.03669 -0.00010 0.04214 0.05022 0.09238 1.12907 D30 3.11547 -0.00007 0.04125 0.04602 0.08729 -3.08043 Item Value Threshold Converged? Maximum Force 0.009066 0.000450 NO RMS Force 0.002185 0.000300 NO Maximum Displacement 1.019476 0.001800 NO RMS Displacement 0.296253 0.001200 NO Predicted change in Energy=-1.144404D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.216786 0.880626 0.405934 2 1 0 3.246455 1.232120 0.632146 3 6 0 1.283792 1.705892 -0.036624 4 1 0 1.526107 2.790939 -0.148405 5 6 0 -0.040319 1.401746 -0.562534 6 1 0 -0.243077 1.816307 -1.569769 7 6 0 -0.993062 0.706881 0.071866 8 1 0 -0.853638 0.188851 1.031720 9 6 0 2.065009 -0.579045 0.545570 10 8 0 1.266593 -1.209122 1.201984 11 8 0 3.076850 -1.179086 -0.156791 12 6 0 -2.328831 0.582787 -0.547800 13 8 0 -2.666087 0.773322 -1.697440 14 8 0 -3.223330 0.171688 0.413058 15 6 0 -4.583868 -0.053124 -0.045573 16 1 0 -4.981397 0.857110 -0.504657 17 1 0 -4.606966 -0.885140 -0.756936 18 1 0 -5.090458 -0.299354 0.892416 19 6 0 3.133880 -2.632419 -0.083738 20 1 0 3.165508 -2.963842 0.958473 21 1 0 2.272759 -3.067934 -0.597598 22 1 0 4.070260 -2.834108 -0.614531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111278 0.000000 3 C 1.321892 2.126913 0.000000 4 H 2.105617 2.449239 1.117380 0.000000 5 C 2.510780 3.501274 1.456831 2.134257 0.000000 6 H 3.290870 4.167318 2.166577 2.469858 1.107923 7 C 3.231859 4.308514 2.488746 3.276893 1.339037 8 H 3.208996 4.249568 2.830437 3.718433 2.162000 9 C 1.474169 2.164170 2.483987 3.482644 3.095777 10 O 2.429734 3.194406 3.167294 4.229821 3.411477 11 O 2.301909 2.542657 3.398912 4.262157 4.067194 12 C 4.654133 5.735654 3.817553 4.460494 2.430679 13 O 5.317719 6.371469 4.385150 4.903548 2.928751 14 O 5.486119 6.559774 4.782274 5.452785 3.549138 15 C 6.879290 7.963988 6.125655 6.740257 4.798722 16 H 7.255588 8.314475 6.339722 6.798104 4.971340 17 H 7.143794 8.251580 6.475595 7.176243 5.110960 18 H 7.417872 8.480405 6.746495 7.376460 5.523996 19 C 3.663650 3.931899 4.716566 5.657025 5.155509 20 H 3.998164 4.209411 5.132007 6.085255 5.625758 21 H 4.074474 4.577207 4.907359 5.923315 5.032852 22 H 4.275040 4.332098 5.358170 6.191215 5.902713 6 7 8 9 10 6 H 0.000000 7 C 2.118553 0.000000 8 H 3.128760 1.099597 0.000000 9 C 3.942034 3.351089 3.056878 0.000000 10 O 4.372064 3.170848 2.545329 1.210514 0.000000 11 O 4.689436 4.491474 4.328111 1.370103 2.263670 12 C 2.629898 1.477723 2.196876 4.674521 4.381753 13 O 2.641040 2.435953 3.327896 5.407704 5.272828 14 O 3.939325 2.318823 2.449179 5.343004 4.763240 15 C 4.965925 3.672232 3.890209 6.695790 6.092670 16 H 4.950373 4.032587 4.454819 7.267554 6.798479 17 H 5.196349 4.035065 4.294208 6.804812 6.200084 18 H 5.833994 4.298194 4.267130 7.169326 6.429278 19 C 5.779559 5.311007 5.010400 2.398929 2.676867 20 H 6.392205 5.617294 5.108657 2.658730 2.596963 21 H 5.579459 5.036169 4.799550 2.746737 2.775977 22 H 6.414336 6.216668 6.007760 3.232982 3.714950 11 12 13 14 15 11 O 0.000000 12 C 5.698990 0.000000 13 O 6.258341 1.213143 0.000000 14 O 6.468508 1.375638 2.264218 0.000000 15 C 7.743821 2.396206 2.662623 1.453254 0.000000 16 H 8.318801 2.667061 2.605842 2.098285 1.094218 17 H 7.712822 2.718170 2.720672 2.097671 1.094907 18 H 8.281286 3.237125 3.706152 1.984397 1.094115 19 C 1.456285 6.355638 6.916844 6.965913 8.137435 20 H 2.106425 6.710828 7.418071 7.137666 8.338658 21 H 2.099671 5.874086 6.352724 6.459379 7.510469 22 H 1.983806 7.254515 7.717811 7.955325 9.107771 16 17 18 19 20 16 H 0.000000 17 H 1.799799 0.000000 18 H 1.816897 1.815840 0.000000 19 C 8.843738 7.964100 8.604406 0.000000 20 H 9.116605 8.226481 8.675531 1.094095 0.000000 21 H 8.248478 7.219460 8.006382 1.093277 1.796995 22 H 9.775972 8.894549 9.623649 1.095092 1.819271 21 22 21 H 0.000000 22 H 1.812724 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 -2.070974 1.373610 -0.491054 2 1 0 -3.004721 1.929004 -0.724707 3 6 0 -0.931252 2.000794 -0.256375 4 1 0 -0.897766 3.114997 -0.333634 5 6 0 0.326894 1.466535 0.247602 6 1 0 0.716954 1.978029 1.149667 7 6 0 1.023055 0.460360 -0.296449 8 1 0 0.674214 -0.157836 -1.136245 9 6 0 -2.283426 -0.079938 -0.367610 10 8 0 -1.723216 -0.989353 -0.937235 11 8 0 -3.337135 -0.283025 0.484231 12 6 0 2.344058 0.110469 0.265860 13 8 0 2.824607 0.398184 1.341968 14 8 0 3.020110 -0.664475 -0.647810 15 6 0 4.325878 -1.143299 -0.226334 16 1 0 4.969594 -0.298401 0.036515 17 1 0 4.218681 -1.825037 0.623703 18 1 0 4.668128 -1.660161 -1.127892 19 6 0 -3.743638 -1.667281 0.682619 20 1 0 -3.951864 -2.148054 -0.277872 21 1 0 -2.965411 -2.213058 1.222753 22 1 0 -4.646298 -1.537628 1.288936 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7665274 0.3906419 0.3537236 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 400.6875429435 Hartrees. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\Reactant\jjb215_fw_reactant_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999919 -0.002919 0.004359 0.011557 Ang= -1.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=907364. 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) = -0.222392282451 A.U. after 13 cycles NFock= 12 Conv=0.41D-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 0.018217453 -0.005647213 0.001429107 2 1 -0.006569405 -0.001215723 0.001912404 3 6 -0.002912947 0.020568369 -0.011144202 4 1 -0.001163301 -0.004740219 0.003741111 5 6 -0.008159863 -0.004306611 -0.000791733 6 1 0.001111475 0.001097600 0.002389985 7 6 0.003112227 0.000575396 -0.000431212 8 1 0.000405710 0.002454000 -0.000106953 9 6 -0.005781890 -0.000352825 0.008681798 10 8 0.000084908 0.000405069 -0.002606023 11 8 0.001346527 -0.006348507 -0.001244295 12 6 -0.000065158 -0.003480303 -0.003026373 13 8 0.000655748 0.000656323 0.003117514 14 8 -0.000982642 -0.000377624 -0.002606423 15 6 -0.001099687 -0.000138398 0.002207169 16 1 0.000187386 0.000202941 -0.000009586 17 1 0.000965418 0.000349128 0.000393645 18 1 -0.002002978 -0.000467371 0.000183384 19 6 0.002698848 0.000551747 -0.002189841 20 1 0.000071636 0.000992071 0.000275556 21 1 -0.000720495 0.001204675 -0.000243233 22 1 0.000601033 -0.001982527 0.000068199 ------------------------------------------------------------------- Cartesian Forces: Max 0.020568369 RMS 0.004520498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.016795686 RMS 0.003200845 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 -- RFO/linear search Update second derivatives using D2CorX and points 20 19 DE= 2.14D-03 DEPred=-1.14D-03 R=-1.87D+00 Trust test=-1.87D+00 RLast= 5.16D-01 DXMaxT set to 8.92D-02 ITU= -1 -1 0 -1 0 0 -1 1 0 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.80192. Iteration 1 RMS(Cart)= 0.22251455 RMS(Int)= 0.00985769 Iteration 2 RMS(Cart)= 0.01994993 RMS(Int)= 0.00010577 Iteration 3 RMS(Cart)= 0.00014888 RMS(Int)= 0.00006332 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006332 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10001 -0.00608 -0.02229 0.00000 -0.02229 2.07772 R2 2.49801 0.01680 0.01772 0.00000 0.01772 2.51574 R3 2.78578 0.00591 0.01013 0.00000 0.01013 2.79591 R4 2.11154 -0.00523 -0.02246 0.00000 -0.02246 2.08908 R5 2.75301 0.00558 0.01429 0.00000 0.01429 2.76730 R6 2.09367 -0.00197 -0.00834 0.00000 -0.00834 2.08534 R7 2.53041 -0.00085 -0.00213 0.00000 -0.00213 2.52828 R8 2.07794 -0.00120 0.00251 0.00000 0.00251 2.08045 R9 2.79249 0.00228 0.00274 0.00000 0.00274 2.79523 R10 2.28754 -0.00168 -0.00245 0.00000 -0.00245 2.28509 R11 2.58912 0.00711 0.00864 0.00000 0.00864 2.59776 R12 2.75198 -0.00077 -0.00397 0.00000 -0.00397 2.74801 R13 2.29251 -0.00303 -0.00231 0.00000 -0.00231 2.29020 R14 2.59958 0.00215 -0.00081 0.00000 -0.00081 2.59877 R15 2.74625 0.00096 -0.00098 0.00000 -0.00098 2.74527 R16 2.06777 0.00010 0.00011 0.00000 0.00011 2.06788 R17 2.06907 -0.00054 -0.00011 0.00000 -0.00011 2.06897 R18 2.06758 0.00119 0.00127 0.00000 0.00127 2.06885 R19 2.06754 -0.00004 0.00085 0.00000 0.00085 2.06839 R20 2.06599 0.00020 0.00191 0.00000 0.00191 2.06791 R21 2.06942 0.00085 -0.00048 0.00000 -0.00048 2.06894 A1 2.12310 0.00204 0.01227 0.00000 0.01247 2.13557 A2 1.97067 0.00234 0.01756 0.00000 0.01776 1.98843 A3 2.18611 -0.00417 -0.02719 0.00000 -0.02699 2.15912 A4 2.07907 0.00327 0.01726 0.00000 0.01752 2.09659 A5 2.25496 -0.00856 -0.04855 0.00000 -0.04829 2.20667 A6 1.94306 0.00561 0.03613 0.00000 0.03639 1.97945 A7 2.00028 0.00102 0.00472 0.00000 0.00472 2.00501 A8 2.19445 -0.00495 -0.02904 0.00000 -0.02904 2.16540 A9 2.08826 0.00393 0.02434 0.00000 0.02434 2.11260 A10 2.17465 -0.00333 -0.01700 0.00000 -0.01700 2.15765 A11 2.08067 0.00429 0.01823 0.00000 0.01823 2.09890 A12 2.02762 -0.00096 -0.00111 0.00000 -0.00111 2.02651 A13 2.25836 -0.00053 -0.00063 0.00000 -0.00060 2.25776 A14 1.88499 0.00238 0.00626 0.00000 0.00630 1.89129 A15 2.13782 -0.00171 -0.00429 0.00000 -0.00426 2.13357 A16 2.02670 0.00303 0.00547 0.00000 0.00547 2.03217 A17 2.25944 -0.00052 -0.00309 0.00000 -0.00308 2.25636 A18 1.89650 0.00098 0.00252 0.00000 0.00254 1.89903 A19 2.12714 -0.00044 0.00063 0.00000 0.00064 2.12779 A20 2.02034 0.00389 0.00957 0.00000 0.00957 2.02991 A21 1.92180 -0.00056 -0.00838 0.00000 -0.00838 1.91342 A22 1.92021 -0.00194 -0.00331 0.00000 -0.00331 1.91690 A23 1.76984 0.00312 0.01244 0.00000 0.01243 1.78227 A24 1.93037 0.00028 0.00281 0.00000 0.00281 1.93319 A25 1.95917 -0.00049 -0.00247 0.00000 -0.00247 1.95669 A26 1.95650 -0.00031 -0.00092 0.00000 -0.00092 1.95558 A27 1.92967 -0.00183 -0.01181 0.00000 -0.01180 1.91787 A28 1.92104 -0.00240 -0.00647 0.00000 -0.00647 1.91457 A29 1.76499 0.00373 0.01619 0.00000 0.01619 1.78117 A30 1.92818 0.00084 0.00296 0.00000 0.00297 1.93116 A31 1.96190 -0.00040 -0.00353 0.00000 -0.00353 1.95837 A32 1.95229 0.00008 0.00280 0.00000 0.00280 1.95509 D1 -0.04168 0.00007 0.01156 0.00000 0.01154 -0.03014 D2 2.97034 0.00388 0.10565 0.00000 0.10568 3.07602 D3 -3.08968 -0.00308 -0.06847 0.00000 -0.06850 3.12501 D4 -0.07766 0.00073 0.02562 0.00000 0.02564 -0.05201 D5 2.19895 0.00010 -0.02048 0.00000 -0.02048 2.17847 D6 -0.87471 -0.00215 -0.05218 0.00000 -0.05217 -0.92688 D7 -1.02912 0.00304 0.05348 0.00000 0.05347 -0.97565 D8 2.18040 0.00079 0.02178 0.00000 0.02178 2.20218 D9 -2.18137 -0.00215 -0.09266 0.00000 -0.09263 -2.27400 D10 0.98173 -0.00259 -0.09400 0.00000 -0.09397 0.88777 D11 0.83875 0.00138 -0.00451 0.00000 -0.00455 0.83420 D12 -2.28133 0.00094 -0.00585 0.00000 -0.00588 -2.28722 D13 -0.11718 0.00148 0.04865 0.00000 0.04865 -0.06853 D14 3.04898 0.00144 0.04172 0.00000 0.04171 3.09069 D15 3.04692 0.00106 0.04750 0.00000 0.04751 3.09443 D16 -0.07011 0.00102 0.04057 0.00000 0.04057 -0.02954 D17 0.30478 -0.00100 -0.14779 0.00000 -0.14780 0.15698 D18 -2.85201 0.00028 -0.13005 0.00000 -0.13005 -2.98206 D19 -2.81428 -0.00100 -0.15399 0.00000 -0.15398 -2.96827 D20 0.31212 0.00028 -0.13625 0.00000 -0.13624 0.17587 D21 3.09085 0.00162 0.03189 0.00000 0.03190 3.12275 D22 0.01149 -0.00048 0.00280 0.00000 0.00280 0.01429 D23 -0.95008 0.00081 -0.06540 0.00000 -0.06538 -1.01547 D24 1.18500 -0.00097 -0.07369 0.00000 -0.07370 1.11130 D25 -3.03150 0.00006 -0.06479 0.00000 -0.06480 -3.09630 D26 -3.09982 -0.00108 -0.03101 0.00000 -0.03101 -3.13082 D27 0.02796 0.00009 -0.01487 0.00000 -0.01487 0.01309 D28 -1.00297 0.00068 -0.06996 0.00000 -0.06995 -1.07293 D29 1.12907 -0.00063 -0.07408 0.00000 -0.07408 1.05498 D30 -3.08043 -0.00018 -0.07000 0.00000 -0.07001 3.13275 Item Value Threshold Converged? Maximum Force 0.016796 0.000450 NO RMS Force 0.003201 0.000300 NO Maximum Displacement 0.822988 0.001800 NO RMS Displacement 0.236448 0.001200 NO Predicted change in Energy=-2.372407D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.241308 0.947311 0.381851 2 1 0 3.252303 1.237967 0.701652 3 6 0 1.368740 1.825575 -0.107599 4 1 0 1.638664 2.895260 -0.178533 5 6 0 0.033619 1.526478 -0.629562 6 1 0 -0.186904 1.963690 -1.618478 7 6 0 -0.882077 0.802913 0.024616 8 1 0 -0.693847 0.311964 0.991867 9 6 0 1.956628 -0.496866 0.531246 10 8 0 1.056814 -1.043631 1.125885 11 8 0 2.948920 -1.202186 -0.107203 12 6 0 -2.228990 0.605990 -0.554178 13 8 0 -2.638696 0.890952 -1.658573 14 8 0 -3.034591 0.012775 0.389377 15 6 0 -4.400737 -0.269420 -0.016152 16 1 0 -4.909898 0.665710 -0.268592 17 1 0 -4.400654 -0.954180 -0.870435 18 1 0 -4.816029 -0.734861 0.883546 19 6 0 2.853384 -2.652018 -0.047881 20 1 0 2.846465 -2.982292 0.995622 21 1 0 1.946815 -2.983308 -0.563482 22 1 0 3.761729 -2.962730 -0.574224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099484 0.000000 3 C 1.331271 2.132600 0.000000 4 H 2.114643 2.474909 1.105494 0.000000 5 C 2.496453 3.495039 1.464394 2.157118 0.000000 6 H 3.306139 4.211630 2.172984 2.504788 1.103512 7 C 3.147062 4.211976 2.475781 3.282274 1.337907 8 H 3.064461 4.063719 2.784619 3.672038 2.152507 9 C 1.479531 2.171972 2.479409 3.480145 3.023138 10 O 2.433200 3.194658 3.138650 4.189859 3.276276 11 O 2.315216 2.588559 3.415304 4.302432 4.027089 12 C 4.579979 5.658717 3.824981 4.510057 2.443846 13 O 5.289701 6.355702 4.397565 4.950108 2.933262 14 O 5.358034 6.412773 4.787750 5.520015 3.569797 15 C 6.764288 7.833038 6.138748 6.820259 4.823385 16 H 7.186245 8.239562 6.386900 6.918285 5.030863 17 H 7.021364 8.114476 6.449408 7.195157 5.086695 18 H 7.272372 8.308015 6.766798 7.481233 5.560777 19 C 3.676204 3.981573 4.717687 5.680221 5.074373 20 H 4.023023 4.249908 5.149403 6.114168 5.557188 21 H 4.053412 4.596089 4.864911 5.899213 4.899271 22 H 4.302811 4.419642 5.373267 6.243399 5.835654 6 7 8 9 10 6 H 0.000000 7 C 2.128480 0.000000 8 H 3.130350 1.100925 0.000000 9 C 3.907734 3.162965 2.809163 0.000000 10 O 4.257035 2.895137 2.218201 1.209220 0.000000 11 O 4.705328 4.326006 4.095163 1.374676 2.264003 12 C 2.673237 1.479175 2.198493 4.462492 4.042323 13 O 2.676500 2.434458 3.338038 5.276206 5.015238 14 O 3.993354 2.321786 2.435486 5.019177 4.289294 15 C 5.030965 3.678659 3.885247 6.384941 5.629255 16 H 5.080710 4.040810 4.414633 7.010029 6.361452 17 H 5.179693 4.033470 4.337247 6.526016 5.811821 18 H 5.913636 4.310277 4.254405 6.785988 5.885946 19 C 5.745858 5.088759 4.738050 2.405044 2.681846 20 H 6.363772 5.401172 4.835903 2.680447 2.641633 21 H 5.489860 4.762768 4.500114 2.716785 2.721839 22 H 6.399358 6.008628 5.747036 3.249759 3.726912 11 12 13 14 15 11 O 0.000000 12 C 5.502730 0.000000 13 O 6.165178 1.211919 0.000000 14 O 6.125776 1.375208 2.263190 0.000000 15 C 7.409170 2.402561 2.673724 1.452736 0.000000 16 H 8.079363 2.696738 2.672291 2.091895 1.094276 17 H 7.393258 2.692634 2.670238 2.094817 1.094849 18 H 7.841837 3.249262 3.721077 1.994162 1.094787 19 C 1.454187 6.058175 6.731264 6.477698 7.635447 20 H 2.096545 6.406083 7.220372 6.627578 7.804185 21 H 2.093992 5.506405 6.102133 5.890574 6.925039 22 H 1.994564 6.973154 7.549312 7.481452 8.613432 16 17 18 19 20 16 H 0.000000 17 H 1.801552 0.000000 18 H 1.815994 1.815788 0.000000 19 C 8.445389 7.495354 7.960085 0.000000 20 H 8.664141 7.753461 7.986071 1.094545 0.000000 21 H 7.772825 6.670978 7.272239 1.094288 1.800050 22 H 9.405111 8.411095 8.981449 1.094837 1.817280 21 22 21 H 0.000000 22 H 1.815063 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 -2.110354 1.382733 -0.479007 2 1 0 -3.060187 1.840695 -0.790382 3 6 0 -1.021719 2.104638 -0.222082 4 1 0 -1.042246 3.202956 -0.346156 5 6 0 0.261264 1.598506 0.270090 6 1 0 0.671034 2.139919 1.139975 7 6 0 0.925306 0.576565 -0.281889 8 1 0 0.537300 -0.019943 -1.121927 9 6 0 -2.165454 -0.090923 -0.359378 10 8 0 -1.472086 -0.929592 -0.886718 11 8 0 -3.218336 -0.419754 0.461015 12 6 0 2.247857 0.175406 0.245262 13 8 0 2.819560 0.547426 1.247013 14 8 0 2.804336 -0.747388 -0.609127 15 6 0 4.109354 -1.265246 -0.236042 16 1 0 4.833798 -0.445849 -0.201225 17 1 0 4.045713 -1.768546 0.734181 18 1 0 4.319466 -1.966732 -1.049878 19 6 0 -3.449124 -1.838576 0.680882 20 1 0 -3.620269 -2.340689 -0.276521 21 1 0 -2.589730 -2.276259 1.197934 22 1 0 -4.345459 -1.829696 1.309509 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6318372 0.4317868 0.3763261 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 404.3336462841 Hartrees. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Lowest energy guess from the checkpoint file: "H:\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\Reactant\jjb215_fw_reactant_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000169 0.000992 0.002644 Ang= -0.32 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 0.002790 -0.003376 -0.008909 Ang= 1.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=907364. 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) = -0.224704563427 A.U. after 10 cycles NFock= 9 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 0.005843113 -0.002969523 0.002510644 2 1 -0.001972410 -0.000521499 -0.000337711 3 6 -0.001345172 0.007862422 -0.003184864 4 1 -0.000236238 -0.002255590 0.000356426 5 6 -0.002489783 -0.000122018 -0.001326260 6 1 0.000150756 0.000189793 0.001435521 7 6 -0.000631710 0.000602699 -0.000822676 8 1 -0.000748664 0.000540677 0.000327910 9 6 0.000396369 0.000465156 0.001611671 10 8 0.000152117 -0.001029149 -0.000025117 11 8 0.000261636 -0.001828170 -0.000089144 12 6 0.001001364 -0.000119568 -0.001375519 13 8 0.000038992 -0.000063125 0.000865349 14 8 -0.000546680 -0.000410076 -0.000222063 15 6 -0.000384365 -0.000170394 0.000619320 16 1 -0.000011549 0.000015750 -0.000087785 17 1 0.000266220 0.000201582 0.000162592 18 1 -0.000617314 -0.000265727 0.000097509 19 6 0.000707405 0.000000132 -0.000360488 20 1 0.000069011 0.000197865 0.000016978 21 1 -0.000098172 0.000383121 -0.000099029 22 1 0.000195075 -0.000704356 -0.000073264 ------------------------------------------------------------------- Cartesian Forces: Max 0.007862422 RMS 0.001553455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.008762738 RMS 0.001479969 Search for a local minimum. Step number 21 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 20 19 21 ITU= 0 -1 -1 0 -1 0 0 -1 1 0 1 1 1 1 1 1 1 1 0 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00005 0.00116 0.00288 0.00986 0.01015 Eigenvalues --- 0.01912 0.01987 0.02068 0.02076 0.02485 Eigenvalues --- 0.02588 0.03059 0.03465 0.05135 0.05726 Eigenvalues --- 0.10230 0.10282 0.10924 0.10943 0.15777 Eigenvalues --- 0.15806 0.15962 0.15999 0.16002 0.16007 Eigenvalues --- 0.16012 0.16069 0.16081 0.16362 0.21321 Eigenvalues --- 0.21869 0.22082 0.24414 0.24889 0.24992 Eigenvalues --- 0.25005 0.25067 0.25562 0.30950 0.33673 Eigenvalues --- 0.33811 0.34100 0.34130 0.34162 0.34221 Eigenvalues --- 0.34246 0.34302 0.34319 0.34352 0.34928 Eigenvalues --- 0.36020 0.37784 0.37953 0.42731 0.49374 Eigenvalues --- 0.50172 0.57782 0.65829 0.99706 1.01187 RFO step: Lambda=-6.69167671D-04 EMin= 4.93955385D-05 Quartic linear search produced a step of -0.03308. Iteration 1 RMS(Cart)= 0.13517582 RMS(Int)= 0.01219758 Iteration 2 RMS(Cart)= 0.02789588 RMS(Int)= 0.00039039 Iteration 3 RMS(Cart)= 0.00053485 RMS(Int)= 0.00001656 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00001656 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07772 -0.00205 -0.00018 -0.01285 -0.01303 2.06470 R2 2.51574 0.00876 0.00014 0.01739 0.01754 2.53327 R3 2.79591 0.00223 0.00008 0.00945 0.00953 2.80544 R4 2.08908 -0.00226 -0.00018 -0.01478 -0.01497 2.07412 R5 2.76730 0.00366 0.00012 0.01164 0.01175 2.77906 R6 2.08534 -0.00124 -0.00007 -0.00692 -0.00699 2.07835 R7 2.52828 0.00073 -0.00002 0.00036 0.00035 2.52862 R8 2.08045 -0.00008 0.00002 -0.00145 -0.00142 2.07902 R9 2.79523 0.00032 0.00002 0.00041 0.00044 2.79567 R10 2.28509 0.00034 -0.00002 -0.00161 -0.00163 2.28347 R11 2.59776 0.00210 0.00007 0.00554 0.00561 2.60337 R12 2.74801 0.00004 -0.00003 -0.00051 -0.00054 2.74748 R13 2.29020 -0.00082 -0.00002 -0.00129 -0.00131 2.28888 R14 2.59877 0.00142 -0.00001 0.00336 0.00335 2.60212 R15 2.74527 0.00052 -0.00001 0.00115 0.00115 2.74642 R16 2.06788 0.00004 0.00000 -0.00001 -0.00001 2.06787 R17 2.06897 -0.00025 0.00000 -0.00166 -0.00166 2.06731 R18 2.06885 0.00043 0.00001 0.00159 0.00160 2.07045 R19 2.06839 -0.00004 0.00001 -0.00003 -0.00003 2.06836 R20 2.06791 0.00001 0.00002 -0.00014 -0.00012 2.06778 R21 2.06894 0.00040 0.00000 0.00106 0.00105 2.07000 A1 2.13557 -0.00214 0.00009 -0.00697 -0.00691 2.12866 A2 1.98843 -0.00220 0.00014 -0.01028 -0.01018 1.97824 A3 2.15912 0.00434 -0.00023 0.01743 0.01716 2.17628 A4 2.09659 -0.00218 0.00013 -0.00684 -0.00676 2.08983 A5 2.20667 0.00354 -0.00041 0.00652 0.00606 2.21273 A6 1.97945 -0.00136 0.00029 0.00087 0.00110 1.98055 A7 2.00501 -0.00128 0.00004 -0.00640 -0.00638 1.99862 A8 2.16540 0.00221 -0.00024 0.00603 0.00577 2.17118 A9 2.11260 -0.00094 0.00020 0.00015 0.00032 2.11292 A10 2.15765 0.00021 -0.00014 -0.00031 -0.00045 2.15720 A11 2.09890 0.00064 0.00015 0.00559 0.00574 2.10464 A12 2.02651 -0.00085 -0.00001 -0.00530 -0.00531 2.02120 A13 2.25776 0.00094 -0.00001 0.00156 0.00155 2.25931 A14 1.89129 0.00036 0.00005 0.00241 0.00246 1.89374 A15 2.13357 -0.00130 -0.00004 -0.00393 -0.00396 2.12960 A16 2.03217 0.00098 0.00004 0.00183 0.00187 2.03404 A17 2.25636 0.00015 -0.00003 0.00017 0.00013 2.25649 A18 1.89903 0.00014 0.00002 0.00171 0.00171 1.90074 A19 2.12779 -0.00030 0.00000 -0.00190 -0.00191 2.12587 A20 2.02991 0.00116 0.00008 0.00296 0.00303 2.03294 A21 1.91342 -0.00003 -0.00007 0.00055 0.00047 1.91389 A22 1.91690 -0.00061 -0.00003 -0.00294 -0.00297 1.91393 A23 1.78227 0.00097 0.00010 0.00416 0.00426 1.78654 A24 1.93319 -0.00003 0.00002 -0.00171 -0.00169 1.93150 A25 1.95669 -0.00014 -0.00002 0.00100 0.00097 1.95767 A26 1.95558 -0.00012 -0.00001 -0.00071 -0.00072 1.95487 A27 1.91787 -0.00036 -0.00010 -0.00173 -0.00184 1.91604 A28 1.91457 -0.00075 -0.00005 -0.00513 -0.00518 1.90939 A29 1.78117 0.00116 0.00013 0.00727 0.00740 1.78858 A30 1.93116 0.00022 0.00002 0.00043 0.00044 1.93160 A31 1.95837 -0.00018 -0.00003 -0.00098 -0.00101 1.95736 A32 1.95509 -0.00007 0.00002 0.00032 0.00035 1.95544 D1 -0.03014 0.00023 0.00010 0.00289 0.00301 -0.02714 D2 3.07602 0.00034 0.00086 0.02350 0.02434 3.10036 D3 3.12501 0.00027 -0.00056 -0.01512 -0.01566 3.10935 D4 -0.05201 0.00038 0.00021 0.00548 0.00567 -0.04634 D5 2.17847 0.00002 -0.00017 -0.11385 -0.11401 2.06446 D6 -0.92688 0.00005 -0.00043 -0.11501 -0.11544 -1.04231 D7 -0.97565 -0.00002 0.00044 -0.09720 -0.09676 -1.07241 D8 2.20218 0.00001 0.00018 -0.09836 -0.09818 2.10400 D9 -2.27400 0.00006 -0.00076 -0.03553 -0.03630 -2.31030 D10 0.88777 0.00047 -0.00077 -0.02308 -0.02389 0.86388 D11 0.83420 0.00014 -0.00004 -0.01625 -0.01625 0.81795 D12 -2.28722 0.00056 -0.00005 -0.00381 -0.00384 -2.29106 D13 -0.06853 0.00036 0.00040 0.01499 0.01538 -0.05315 D14 3.09069 0.00026 0.00034 0.01653 0.01686 3.10756 D15 3.09443 0.00080 0.00039 0.02823 0.02863 3.12306 D16 -0.02954 0.00070 0.00033 0.02977 0.03011 0.00058 D17 0.15698 -0.00016 -0.00121 -0.24436 -0.24557 -0.08859 D18 -2.98206 0.00004 -0.00106 -0.23331 -0.23437 3.06675 D19 -2.96827 -0.00026 -0.00126 -0.24297 -0.24424 3.07068 D20 0.17587 -0.00006 -0.00111 -0.23192 -0.23303 -0.05716 D21 3.12275 0.00015 0.00026 0.00832 0.00858 3.13134 D22 0.01429 0.00013 0.00002 0.00714 0.00716 0.02145 D23 -1.01547 0.00022 -0.00053 -0.00117 -0.00171 -1.01718 D24 1.11130 -0.00022 -0.00060 -0.00509 -0.00568 1.10562 D25 -3.09630 -0.00003 -0.00053 -0.00315 -0.00368 -3.09998 D26 -3.13082 -0.00019 -0.00025 -0.01287 -0.01312 3.13924 D27 0.01309 -0.00002 -0.00012 -0.00279 -0.00292 0.01018 D28 -1.07293 0.00025 -0.00057 -0.00560 -0.00617 -1.07910 D29 1.05498 -0.00020 -0.00061 -0.00926 -0.00987 1.04512 D30 3.13275 -0.00008 -0.00057 -0.00918 -0.00976 3.12300 Item Value Threshold Converged? Maximum Force 0.008763 0.000450 NO RMS Force 0.001480 0.000300 NO Maximum Displacement 0.602061 0.001800 NO RMS Displacement 0.158759 0.001200 NO Predicted change in Energy=-4.239438D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.270001 0.960375 0.355080 2 1 0 3.280016 1.244956 0.659443 3 6 0 1.410455 1.846078 -0.168166 4 1 0 1.709555 2.896574 -0.276183 5 6 0 0.050730 1.570924 -0.656167 6 1 0 -0.175138 1.999450 -1.643558 7 6 0 -0.876158 0.892902 0.030601 8 1 0 -0.690894 0.432882 1.012658 9 6 0 1.967997 -0.474521 0.587091 10 8 0 1.128067 -0.977592 1.295306 11 8 0 2.865327 -1.232181 -0.133084 12 6 0 -2.234078 0.701426 -0.524405 13 8 0 -2.718022 1.150789 -1.539755 14 8 0 -2.955038 -0.104279 0.328317 15 6 0 -4.324162 -0.398259 -0.060629 16 1 0 -4.900714 0.530562 -0.108668 17 1 0 -4.330485 -0.907142 -1.029015 18 1 0 -4.662635 -1.053458 0.749656 19 6 0 2.734301 -2.675775 -0.020401 20 1 0 2.832336 -2.975929 1.027595 21 1 0 1.764472 -2.985130 -0.421722 22 1 0 3.567036 -3.037559 -0.633225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092590 0.000000 3 C 1.340550 2.131089 0.000000 4 H 2.112217 2.463653 1.097575 0.000000 5 C 2.514071 3.502195 1.470614 2.157182 0.000000 6 H 3.324596 4.220327 2.171269 2.495318 1.099815 7 C 3.163567 4.218194 2.485288 3.285533 1.338090 8 H 3.078564 4.068458 2.794126 3.673288 2.151772 9 C 1.484575 2.164077 2.503287 3.489459 3.066830 10 O 2.437981 3.158310 3.192899 4.221003 3.385828 11 O 2.323794 2.633681 3.404931 4.289861 4.006615 12 C 4.596442 5.665876 3.836634 4.520235 2.448211 13 O 5.339197 6.389193 4.405565 4.924207 2.936533 14 O 5.332470 6.387955 4.807070 5.579334 3.579128 15 C 6.745493 7.812949 6.159095 6.878090 4.834462 16 H 7.198538 8.247708 6.447091 7.022943 5.089097 17 H 6.997840 8.087159 6.424927 7.177541 5.047264 18 H 7.229983 8.269011 6.792064 7.567027 5.574902 19 C 3.684854 4.016482 4.713974 5.671561 5.063615 20 H 4.032739 4.260495 5.167527 6.119376 5.589834 21 H 4.052899 4.621625 4.850792 5.883761 4.873346 22 H 4.317699 4.482556 5.358827 6.228295 5.796813 6 7 8 9 10 6 H 0.000000 7 C 2.125721 0.000000 8 H 3.126600 1.100171 0.000000 9 C 3.960980 3.204488 2.841512 0.000000 10 O 4.381557 3.019129 2.319040 1.208358 0.000000 11 O 4.687152 4.305982 4.090461 1.377643 2.263445 12 C 2.678919 1.479406 2.194560 4.502856 4.175460 13 O 2.682771 2.434129 3.337581 5.396654 5.230676 14 O 4.005224 2.324811 2.425533 4.943715 4.285964 15 C 5.046690 3.682954 3.878579 6.325869 5.648096 16 H 5.181177 4.043233 4.357694 6.976637 6.371175 17 H 5.108117 4.036747 4.383003 6.516889 5.933230 18 H 5.931724 4.317727 4.248894 6.657843 5.816848 19 C 5.740837 5.076758 4.739507 2.408690 2.682331 20 H 6.397996 5.451126 4.902384 2.682939 2.639991 21 H 5.486439 4.713454 4.446243 2.713352 2.717242 22 H 6.355793 5.969184 5.734358 3.258107 3.729781 11 12 13 14 15 11 O 0.000000 12 C 5.467714 0.000000 13 O 6.231456 1.211224 0.000000 14 O 5.946571 1.376982 2.262977 0.000000 15 C 7.238054 2.406833 2.677135 1.453342 0.000000 16 H 7.963620 2.704252 2.682692 2.092757 1.094270 17 H 7.258654 2.690176 2.663827 2.092557 1.093972 18 H 7.581648 3.255877 3.725805 1.998588 1.095633 19 C 1.453902 6.028623 6.832192 6.253221 7.416913 20 H 2.094975 6.449821 7.377503 6.498389 7.684014 21 H 2.089982 5.439636 6.200691 5.579932 6.625236 22 H 2.000482 6.902520 7.606971 7.215688 8.340550 16 17 18 19 20 16 H 0.000000 17 H 1.799775 0.000000 18 H 1.817283 1.815324 0.000000 19 C 8.281415 7.352317 7.611804 0.000000 20 H 8.566600 7.734050 7.742593 1.094531 0.000000 21 H 7.542068 6.468024 6.812576 1.094224 1.800260 22 H 9.203773 8.189394 8.577675 1.095394 1.817114 21 22 21 H 0.000000 22 H 1.815687 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 -2.129988 1.392391 -0.441453 2 1 0 -3.078929 1.847032 -0.735672 3 6 0 -1.041794 2.129315 -0.177159 4 1 0 -1.085568 3.221197 -0.279857 5 6 0 0.268509 1.635161 0.271867 6 1 0 0.693300 2.180727 1.127148 7 6 0 0.938287 0.633174 -0.309429 8 1 0 0.546409 0.048921 -1.155275 9 6 0 -2.182847 -0.089832 -0.376750 10 8 0 -1.560753 -0.908713 -1.011228 11 8 0 -3.139757 -0.453368 0.545239 12 6 0 2.272975 0.232080 0.186931 13 8 0 2.955472 0.740701 1.048654 14 8 0 2.696303 -0.874031 -0.515488 15 6 0 4.000415 -1.407670 -0.159505 16 1 0 4.770870 -0.654236 -0.349673 17 1 0 4.001841 -1.704096 0.893540 18 1 0 4.091573 -2.270218 -0.828916 19 6 0 -3.346760 -1.879369 0.738888 20 1 0 -3.625975 -2.345524 -0.211237 21 1 0 -2.431382 -2.328963 1.135467 22 1 0 -4.165047 -1.903053 1.466716 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5513654 0.4408690 0.3765185 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 403.7422618587 Hartrees. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\Reactant\jjb215_fw_reactant_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999905 0.012123 -0.006460 0.001384 Ang= 1.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=907364. 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) = -0.224748702304 A.U. after 14 cycles NFock= 13 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 -0.005348239 0.000993427 -0.001621531 2 1 0.001189498 0.000443468 -0.000030151 3 6 0.000914416 -0.005241129 0.002323309 4 1 0.000601124 0.000867156 -0.000488677 5 6 0.001959391 0.000019734 0.001449169 6 1 -0.000102234 0.000202747 -0.000521461 7 6 0.000439167 -0.000859372 -0.000404566 8 1 0.000056284 -0.000133741 0.000144586 9 6 0.000435083 0.002116845 -0.001177578 10 8 -0.000404862 0.000360811 -0.000082493 11 8 -0.000053219 0.000386709 0.000196346 12 6 -0.000151264 0.001091084 0.000559202 13 8 0.000121593 -0.000406563 -0.000330060 14 8 0.000036592 0.000063969 -0.000141410 15 6 0.000271047 -0.000155633 0.000267200 16 1 0.000102861 0.000074110 0.000141052 17 1 0.000013375 -0.000148038 -0.000239045 18 1 -0.000034263 0.000172131 -0.000098169 19 6 0.000056285 0.000156141 0.000076292 20 1 0.000101735 0.000004473 0.000019665 21 1 -0.000103656 -0.000085020 -0.000135140 22 1 -0.000100714 0.000076692 0.000093460 ------------------------------------------------------------------- Cartesian Forces: Max 0.005348239 RMS 0.001135563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.006692162 RMS 0.000955575 Search for a local minimum. Step number 22 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 17 19 21 22 DE= -4.41D-05 DEPred=-4.24D-04 R= 1.04D-01 Trust test= 1.04D-01 RLast= 5.31D-01 DXMaxT set to 8.92D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 1 0 1 1 1 1 1 1 1 1 0 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00010 0.00123 0.00287 0.00987 0.01020 Eigenvalues --- 0.01911 0.01987 0.02069 0.02083 0.02479 Eigenvalues --- 0.02588 0.03053 0.03425 0.05161 0.05728 Eigenvalues --- 0.10251 0.10283 0.10897 0.10928 0.15785 Eigenvalues --- 0.15837 0.15849 0.15999 0.16000 0.16006 Eigenvalues --- 0.16017 0.16074 0.16084 0.16235 0.20632 Eigenvalues --- 0.21569 0.21911 0.22116 0.24784 0.24976 Eigenvalues --- 0.24995 0.25083 0.25101 0.25992 0.32398 Eigenvalues --- 0.33680 0.34098 0.34124 0.34183 0.34221 Eigenvalues --- 0.34249 0.34289 0.34318 0.34348 0.34815 Eigenvalues --- 0.35163 0.37789 0.37941 0.39185 0.49369 Eigenvalues --- 0.50228 0.58076 0.70546 0.99733 1.01062 RFO step: Lambda=-3.34058504D-04 EMin= 9.95307731D-05 Quartic linear search produced a step of -0.46891. Maximum step size ( 0.089) exceeded in Quadratic search. -- Step size scaled by 0.927 Iteration 1 RMS(Cart)= 0.23857929 RMS(Int)= 0.04483062 Iteration 2 RMS(Cart)= 0.12283606 RMS(Int)= 0.00548424 Iteration 3 RMS(Cart)= 0.00899338 RMS(Int)= 0.00002695 Iteration 4 RMS(Cart)= 0.00003741 RMS(Int)= 0.00002059 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06470 0.00121 0.00611 0.00234 0.00845 2.07315 R2 2.53327 -0.00669 -0.00822 0.00453 -0.00369 2.52958 R3 2.80544 -0.00306 -0.00447 -0.00236 -0.00683 2.79861 R4 2.07412 0.00104 0.00702 0.00349 0.01051 2.08462 R5 2.77906 -0.00277 -0.00551 -0.00136 -0.00688 2.77218 R6 2.07835 0.00057 0.00328 0.00097 0.00424 2.08259 R7 2.52862 -0.00049 -0.00016 -0.00067 -0.00084 2.52779 R8 2.07902 0.00019 0.00067 0.00054 0.00121 2.08023 R9 2.79567 -0.00048 -0.00020 0.00140 0.00120 2.79687 R10 2.28347 0.00008 0.00076 0.00194 0.00270 2.28617 R11 2.60337 -0.00049 -0.00263 0.00276 0.00013 2.60350 R12 2.74748 -0.00014 0.00025 0.00059 0.00085 2.74832 R13 2.28888 0.00008 0.00062 0.00037 0.00098 2.28986 R14 2.60212 -0.00025 -0.00157 0.00188 0.00031 2.60243 R15 2.74642 -0.00034 -0.00054 0.00122 0.00068 2.74710 R16 2.06787 0.00000 0.00001 -0.00042 -0.00041 2.06746 R17 2.06731 0.00028 0.00078 -0.00002 0.00076 2.06806 R18 2.07045 -0.00016 -0.00075 0.00068 -0.00007 2.07038 R19 2.06836 0.00003 0.00001 -0.00074 -0.00073 2.06764 R20 2.06778 0.00017 0.00006 -0.00029 -0.00023 2.06756 R21 2.07000 -0.00015 -0.00049 0.00119 0.00070 2.07069 A1 2.12866 0.00058 0.00324 -0.01350 -0.01033 2.11833 A2 1.97824 0.00103 0.00478 -0.00766 -0.00296 1.97528 A3 2.17628 -0.00161 -0.00805 0.02123 0.01311 2.18939 A4 2.08983 0.00057 0.00317 -0.01368 -0.01053 2.07930 A5 2.21273 -0.00146 -0.00284 0.02719 0.02433 2.23706 A6 1.98055 0.00089 -0.00052 -0.01362 -0.01416 1.96638 A7 1.99862 0.00033 0.00299 -0.00684 -0.00384 1.99479 A8 2.17118 -0.00067 -0.00271 0.01421 0.01151 2.18269 A9 2.11292 0.00035 -0.00015 -0.00745 -0.00760 2.10532 A10 2.15720 0.00010 0.00021 0.00282 0.00301 2.16021 A11 2.10464 -0.00021 -0.00269 -0.00196 -0.00467 2.09997 A12 2.02120 0.00011 0.00249 -0.00102 0.00146 2.02266 A13 2.25931 -0.00040 -0.00073 0.01155 0.01080 2.27012 A14 1.89374 -0.00019 -0.00115 -0.00544 -0.00661 1.88713 A15 2.12960 0.00059 0.00186 -0.00643 -0.00458 2.12502 A16 2.03404 -0.00007 -0.00088 0.00214 0.00126 2.03530 A17 2.25649 0.00023 -0.00006 0.00096 0.00090 2.25739 A18 1.90074 -0.00042 -0.00080 0.00032 -0.00048 1.90026 A19 2.12587 0.00019 0.00090 -0.00126 -0.00036 2.12552 A20 2.03294 -0.00008 -0.00142 0.00184 0.00042 2.03336 A21 1.91389 -0.00029 -0.00022 -0.00252 -0.00274 1.91115 A22 1.91393 0.00005 0.00139 0.00041 0.00181 1.91573 A23 1.78654 0.00011 -0.00200 0.00299 0.00099 1.78753 A24 1.93150 0.00013 0.00079 -0.00160 -0.00081 1.93069 A25 1.95767 -0.00006 -0.00046 0.00096 0.00051 1.95817 A26 1.95487 0.00004 0.00034 0.00000 0.00033 1.95520 A27 1.91604 -0.00002 0.00086 -0.00399 -0.00312 1.91291 A28 1.90939 0.00009 0.00243 0.00117 0.00360 1.91299 A29 1.78858 -0.00009 -0.00347 0.00260 -0.00088 1.78770 A30 1.93160 0.00009 -0.00021 -0.00065 -0.00085 1.93075 A31 1.95736 -0.00004 0.00047 0.00139 0.00186 1.95922 A32 1.95544 -0.00004 -0.00017 -0.00042 -0.00059 1.95485 D1 -0.02714 0.00010 -0.00141 -0.00911 -0.01050 -0.03764 D2 3.10036 -0.00008 -0.01141 -0.01960 -0.03096 3.06939 D3 3.10935 0.00030 0.00734 0.00950 0.01680 3.12615 D4 -0.04634 0.00012 -0.00266 -0.00098 -0.00366 -0.05000 D5 2.06446 0.00034 0.05346 0.29345 0.34692 2.41138 D6 -1.04231 0.00031 0.05413 0.30413 0.35831 -0.68400 D7 -1.07241 0.00016 0.04537 0.27627 0.32159 -0.75082 D8 2.10400 0.00013 0.04604 0.28695 0.33298 2.43698 D9 -2.31030 -0.00004 0.01702 0.04811 0.06514 -2.24516 D10 0.86388 -0.00014 0.01120 0.05115 0.06236 0.92624 D11 0.81795 -0.00021 0.00762 0.03816 0.04577 0.86372 D12 -2.29106 -0.00031 0.00180 0.04120 0.04299 -2.24806 D13 -0.05315 0.00006 -0.00721 -0.01194 -0.01915 -0.07229 D14 3.10756 -0.00011 -0.00791 -0.00113 -0.00903 3.09853 D15 3.12306 -0.00005 -0.01343 -0.00876 -0.02219 3.10087 D16 0.00058 -0.00022 -0.01412 0.00205 -0.01207 -0.01149 D17 -0.08859 0.00046 0.11515 0.21559 0.33075 0.24215 D18 3.06675 0.00000 0.10990 0.21379 0.32369 -2.89274 D19 3.07068 0.00030 0.11452 0.22555 0.34007 -2.87243 D20 -0.05716 -0.00016 0.10927 0.22375 0.33301 0.27585 D21 3.13134 -0.00006 -0.00402 -0.00556 -0.00954 3.12180 D22 0.02145 -0.00007 -0.00336 0.00374 0.00034 0.02179 D23 -1.01718 -0.00008 0.00080 -0.04159 -0.04078 -1.05796 D24 1.10562 0.00007 0.00266 -0.04418 -0.04153 1.06410 D25 -3.09998 0.00003 0.00173 -0.04277 -0.04104 -3.14103 D26 3.13924 0.00022 0.00615 0.00569 0.01184 -3.13211 D27 0.01018 -0.00020 0.00137 0.00403 0.00540 0.01558 D28 -1.07910 -0.00004 0.00289 -0.04154 -0.03864 -1.11774 D29 1.04512 -0.00003 0.00463 -0.04487 -0.04025 1.00487 D30 3.12300 0.00011 0.00457 -0.04310 -0.03852 3.08448 Item Value Threshold Converged? Maximum Force 0.006692 0.000450 NO RMS Force 0.000956 0.000300 NO Maximum Displacement 1.150429 0.001800 NO RMS Displacement 0.345465 0.001200 NO Predicted change in Energy=-3.598274D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.212611 0.863695 0.319119 2 1 0 3.221445 1.177091 0.615060 3 6 0 1.302138 1.750952 -0.099995 4 1 0 1.563169 2.822673 -0.113616 5 6 0 -0.050237 1.492039 -0.606023 6 1 0 -0.272943 1.973950 -1.571789 7 6 0 -0.982278 0.770583 0.026515 8 1 0 -0.805271 0.237296 0.973119 9 6 0 2.006238 -0.599873 0.411963 10 8 0 1.057776 -1.228013 0.823604 11 8 0 3.157140 -1.223131 -0.018227 12 6 0 -2.334403 0.620935 -0.556477 13 8 0 -2.720089 0.874018 -1.676976 14 8 0 -3.182882 0.124125 0.407779 15 6 0 -4.561731 -0.099949 0.005514 16 1 0 -5.026129 0.855811 -0.254882 17 1 0 -4.591905 -0.787591 -0.845303 18 1 0 -5.001210 -0.541741 0.906629 19 6 0 3.164433 -2.676932 0.021028 20 1 0 3.020833 -3.017047 1.051006 21 1 0 2.373253 -3.065669 -0.627030 22 1 0 4.163007 -2.918126 -0.360247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097062 0.000000 3 C 1.338597 2.127054 0.000000 4 H 2.108703 2.447200 1.103135 0.000000 5 C 2.524121 3.506300 1.466976 2.148518 0.000000 6 H 3.314540 4.198576 2.167207 2.493573 1.102062 7 C 3.209611 4.264144 2.489113 3.272615 1.337648 8 H 3.150826 4.150405 2.807828 3.670786 2.153634 9 C 1.480960 2.162309 2.506838 3.490897 3.105074 10 O 2.442006 3.241833 3.128415 4.188300 3.266528 11 O 2.315336 2.483195 3.506122 4.349526 4.243221 12 C 4.636910 5.705196 3.835329 4.498315 2.445136 13 O 5.321281 6.375509 4.408423 4.958593 2.942277 14 O 5.446667 6.493621 4.797896 5.484434 3.565452 15 C 6.849720 7.910765 6.149953 6.787511 4.823067 16 H 7.261467 8.299549 6.393140 6.878034 5.028676 17 H 7.098173 8.187861 6.460605 7.173165 5.087308 18 H 7.372899 8.405442 6.782472 7.446560 5.562059 19 C 3.678433 3.899952 4.805096 5.729558 5.301662 20 H 4.031010 4.221504 5.197358 6.130535 5.701673 21 H 4.044862 4.501470 4.962347 5.965936 5.162019 22 H 4.309032 4.313765 5.482025 6.306882 6.104211 6 7 8 9 10 6 H 0.000000 7 C 2.122692 0.000000 8 H 3.126642 1.100811 0.000000 9 C 3.969194 3.310279 2.986693 0.000000 10 O 4.214414 2.965056 2.374959 1.209789 0.000000 11 O 4.939671 4.594745 4.337778 1.377712 2.261865 12 C 2.666669 1.480039 2.196608 4.611878 4.102452 13 O 2.685039 2.435686 3.330907 5.373471 4.994367 14 O 3.975964 2.325066 2.446519 5.239386 4.470389 15 C 5.018231 3.683850 3.893711 6.599496 5.789703 16 H 5.057396 4.054526 4.439166 7.212343 6.520687 17 H 5.177578 4.027080 4.323846 6.719483 5.907463 18 H 5.901505 4.318404 4.268164 7.025126 6.098293 19 C 5.998610 5.392643 5.015751 2.410066 2.679832 20 H 6.529783 5.605410 5.023533 2.698242 2.665698 21 H 5.769981 5.138437 4.855210 2.700806 2.685479 22 H 6.714007 6.342721 6.034761 3.259180 3.728330 11 12 13 14 15 11 O 0.000000 12 C 5.817847 0.000000 13 O 6.456881 1.211744 0.000000 14 O 6.495573 1.377145 2.263343 0.000000 15 C 7.800197 2.407591 2.677878 1.453702 0.000000 16 H 8.446533 2.718735 2.709337 2.090943 1.094052 17 H 7.805219 2.676505 2.637484 2.094465 1.094373 18 H 8.238830 3.256433 3.725977 1.999636 1.095596 19 C 1.454349 6.437906 7.079553 6.948663 8.144611 20 H 2.092839 6.670642 7.452547 6.983322 8.191324 21 H 2.092861 5.979803 6.524235 6.489704 7.568990 22 H 2.000438 7.401337 7.968133 7.987944 9.175890 16 17 18 19 20 16 H 0.000000 17 H 1.799421 0.000000 18 H 1.817383 1.815830 0.000000 19 C 8.924221 8.030001 8.486522 0.000000 20 H 9.025407 8.155994 8.396496 1.094146 0.000000 21 H 8.382563 7.331487 7.943867 1.094103 1.799314 22 H 9.934482 9.023466 9.551704 1.095762 1.818236 21 22 21 H 0.000000 22 H 1.815534 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 -2.064060 1.372102 -0.465839 2 1 0 -2.987531 1.876641 -0.775976 3 6 0 -0.929846 2.054788 -0.267492 4 1 0 -0.917603 3.141886 -0.454510 5 6 0 0.357477 1.551131 0.223577 6 1 0 0.777478 2.124961 1.065514 7 6 0 1.023262 0.511919 -0.292244 8 1 0 0.636487 -0.119021 -1.107170 9 6 0 -2.232333 -0.087099 -0.276996 10 8 0 -1.507950 -1.002203 -0.595495 11 8 0 -3.457524 -0.304247 0.314477 12 6 0 2.344070 0.125899 0.252704 13 8 0 2.879142 0.468323 1.284580 14 8 0 2.954514 -0.738234 -0.628863 15 6 0 4.266615 -1.234333 -0.247384 16 1 0 4.972801 -0.400084 -0.199661 17 1 0 4.203459 -1.741659 0.720233 18 1 0 4.501443 -1.929328 -1.061121 19 6 0 -3.824826 -1.689389 0.562675 20 1 0 -3.862225 -2.234716 -0.385152 21 1 0 -3.098293 -2.145882 1.241515 22 1 0 -4.813627 -1.591997 1.024717 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7797920 0.3960398 0.3503830 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 401.0196683208 Hartrees. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\Reactant\jjb215_fw_reactant_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999865 -0.006518 0.011537 0.009732 Ang= -1.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=907364. 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) = -0.224652362655 A.U. after 14 cycles NFock= 13 Conv=0.72D-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 -0.001803509 -0.000345567 -0.001481780 2 1 -0.000261712 0.000342343 0.000343637 3 6 0.001559119 -0.000440741 0.000691951 4 1 0.000237536 -0.000555878 0.000098462 5 6 -0.000038215 -0.001291209 0.000118258 6 1 0.000297671 0.000289910 0.000148175 7 6 0.001220197 -0.001068900 0.000581728 8 1 0.000101960 0.000729527 -0.000613395 9 6 -0.002530310 0.001678711 0.001309345 10 8 0.000300877 0.001006067 -0.000783815 11 8 0.000809585 -0.000908604 -0.000550717 12 6 -0.000563557 0.000151847 -0.001061475 13 8 0.000348348 -0.000116140 0.001259501 14 8 -0.000093927 -0.000286229 -0.000150963 15 6 0.000394316 0.000029811 0.000279340 16 1 0.000053218 0.000105682 0.000151884 17 1 0.000064886 -0.000203333 -0.000102219 18 1 0.000068325 0.000161804 -0.000195268 19 6 0.000159998 0.000645994 -0.000205436 20 1 0.000144571 0.000011512 0.000172534 21 1 -0.000161783 0.000001074 -0.000236186 22 1 -0.000307594 0.000062319 0.000226438 ------------------------------------------------------------------- Cartesian Forces: Max 0.002530310 RMS 0.000717941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.005437211 RMS 0.001245948 Search for a local minimum. Step number 23 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 17 19 21 23 22 DE= 9.63D-05 DEPred=-3.60D-04 R=-2.68D-01 Trust test=-2.68D-01 RLast= 9.64D-01 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 1 0 1 1 1 1 1 1 1 1 ITU= 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.55838. Iteration 1 RMS(Cart)= 0.18184552 RMS(Int)= 0.00820189 Iteration 2 RMS(Cart)= 0.01460602 RMS(Int)= 0.00004146 Iteration 3 RMS(Cart)= 0.00008165 RMS(Int)= 0.00000605 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000605 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07315 -0.00005 -0.00472 0.00000 -0.00472 2.06843 R2 2.52958 -0.00451 0.00206 0.00000 0.00206 2.53164 R3 2.79861 -0.00225 0.00381 0.00000 0.00381 2.80242 R4 2.08462 -0.00049 -0.00587 0.00000 -0.00587 2.07876 R5 2.77218 -0.00159 0.00384 0.00000 0.00384 2.77602 R6 2.08259 -0.00006 -0.00237 0.00000 -0.00237 2.08022 R7 2.52779 -0.00077 0.00047 0.00000 0.00047 2.52825 R8 2.08023 -0.00086 -0.00068 0.00000 -0.00068 2.07956 R9 2.79687 -0.00030 -0.00067 0.00000 -0.00067 2.79620 R10 2.28617 -0.00102 -0.00151 0.00000 -0.00151 2.28466 R11 2.60350 0.00081 -0.00007 0.00000 -0.00007 2.60343 R12 2.74832 -0.00072 -0.00047 0.00000 -0.00047 2.74785 R13 2.28986 -0.00130 -0.00055 0.00000 -0.00055 2.28932 R14 2.60243 -0.00024 -0.00017 0.00000 -0.00017 2.60225 R15 2.74710 -0.00060 -0.00038 0.00000 -0.00038 2.74672 R16 2.06746 0.00003 0.00023 0.00000 0.00023 2.06769 R17 2.06806 0.00021 -0.00042 0.00000 -0.00042 2.06764 R18 2.07038 -0.00025 0.00004 0.00000 0.00004 2.07042 R19 2.06764 0.00014 0.00041 0.00000 0.00041 2.06804 R20 2.06756 0.00026 0.00013 0.00000 0.00013 2.06768 R21 2.07069 -0.00037 -0.00039 0.00000 -0.00039 2.07030 A1 2.11833 0.00181 0.00577 0.00000 0.00579 2.12412 A2 1.97528 0.00248 0.00165 0.00000 0.00168 1.97696 A3 2.18939 -0.00428 -0.00732 0.00000 -0.00730 2.18209 A4 2.07930 0.00235 0.00588 0.00000 0.00589 2.08519 A5 2.23706 -0.00544 -0.01358 0.00000 -0.01357 2.22349 A6 1.96638 0.00310 0.00791 0.00000 0.00792 1.97430 A7 1.99479 0.00110 0.00214 0.00000 0.00214 1.99693 A8 2.18269 -0.00301 -0.00643 0.00000 -0.00643 2.17626 A9 2.10532 0.00192 0.00424 0.00000 0.00424 2.10956 A10 2.16021 -0.00086 -0.00168 0.00000 -0.00168 2.15853 A11 2.09997 0.00102 0.00261 0.00000 0.00261 2.10258 A12 2.02266 -0.00016 -0.00081 0.00000 -0.00081 2.02185 A13 2.27012 -0.00082 -0.00603 0.00000 -0.00603 2.26409 A14 1.88713 0.00038 0.00369 0.00000 0.00370 1.89083 A15 2.12502 0.00047 0.00256 0.00000 0.00256 2.12758 A16 2.03530 -0.00045 -0.00070 0.00000 -0.00070 2.03460 A17 2.25739 0.00029 -0.00050 0.00000 -0.00050 2.25689 A18 1.90026 -0.00052 0.00027 0.00000 0.00027 1.90053 A19 2.12552 0.00023 0.00020 0.00000 0.00020 2.12572 A20 2.03336 -0.00019 -0.00023 0.00000 -0.00023 2.03312 A21 1.91115 -0.00018 0.00153 0.00000 0.00153 1.91268 A22 1.91573 -0.00004 -0.00101 0.00000 -0.00101 1.91473 A23 1.78753 0.00003 -0.00055 0.00000 -0.00055 1.78697 A24 1.93069 0.00020 0.00045 0.00000 0.00045 1.93114 A25 1.95817 -0.00005 -0.00028 0.00000 -0.00028 1.95789 A26 1.95520 0.00003 -0.00019 0.00000 -0.00019 1.95501 A27 1.91291 -0.00007 0.00174 0.00000 0.00174 1.91466 A28 1.91299 -0.00009 -0.00201 0.00000 -0.00201 1.91098 A29 1.78770 0.00002 0.00049 0.00000 0.00049 1.78819 A30 1.93075 0.00018 0.00048 0.00000 0.00047 1.93122 A31 1.95922 -0.00011 -0.00104 0.00000 -0.00104 1.95818 A32 1.95485 0.00005 0.00033 0.00000 0.00033 1.95518 D1 -0.03764 -0.00006 0.00586 0.00000 0.00586 -0.03178 D2 3.06939 0.00040 0.01729 0.00000 0.01728 3.08668 D3 3.12615 -0.00067 -0.00938 0.00000 -0.00937 3.11677 D4 -0.05000 -0.00021 0.00204 0.00000 0.00205 -0.04795 D5 2.41138 0.00014 -0.19372 0.00000 -0.19372 2.21766 D6 -0.68400 -0.00059 -0.20008 0.00000 -0.20009 -0.88409 D7 -0.75082 0.00071 -0.17957 0.00000 -0.17956 -0.93038 D8 2.43698 -0.00002 -0.18593 0.00000 -0.18593 2.25105 D9 -2.24516 -0.00069 -0.03637 0.00000 -0.03637 -2.28153 D10 0.92624 -0.00113 -0.03482 0.00000 -0.03482 0.89142 D11 0.86372 -0.00025 -0.02556 0.00000 -0.02556 0.83816 D12 -2.24806 -0.00069 -0.02401 0.00000 -0.02401 -2.27207 D13 -0.07229 0.00022 0.01069 0.00000 0.01069 -0.06160 D14 3.09853 0.00021 0.00504 0.00000 0.00504 3.10357 D15 3.10087 -0.00023 0.01239 0.00000 0.01239 3.11326 D16 -0.01149 -0.00024 0.00674 0.00000 0.00674 -0.00476 D17 0.24215 -0.00020 -0.18468 0.00000 -0.18469 0.05747 D18 -2.89274 -0.00030 -0.18074 0.00000 -0.18074 -3.07349 D19 -2.87243 -0.00019 -0.18989 0.00000 -0.18989 -3.06232 D20 0.27585 -0.00029 -0.18595 0.00000 -0.18595 0.08991 D21 3.12180 0.00041 0.00533 0.00000 0.00532 3.12711 D22 0.02179 -0.00020 -0.00019 0.00000 -0.00018 0.02161 D23 -1.05796 -0.00008 0.02277 0.00000 0.02277 -1.03519 D24 1.06410 0.00005 0.02319 0.00000 0.02319 1.08728 D25 -3.14103 0.00007 0.02292 0.00000 0.02292 -3.11811 D26 -3.13211 0.00000 -0.00661 0.00000 -0.00661 -3.13871 D27 0.01558 -0.00009 -0.00302 0.00000 -0.00302 0.01256 D28 -1.11774 -0.00007 0.02158 0.00000 0.02158 -1.09616 D29 1.00487 0.00004 0.02247 0.00000 0.02247 1.02735 D30 3.08448 0.00006 0.02151 0.00000 0.02151 3.10599 Item Value Threshold Converged? Maximum Force 0.005437 0.000450 NO RMS Force 0.001246 0.000300 NO Maximum Displacement 0.635368 0.001800 NO RMS Displacement 0.189342 0.001200 NO Predicted change in Energy=-1.402361D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.242858 0.917867 0.341206 2 1 0 3.252749 1.214088 0.641948 3 6 0 1.362142 1.806083 -0.138560 4 1 0 1.645706 2.866747 -0.206750 5 6 0 0.006113 1.538417 -0.636077 6 1 0 -0.216475 1.989122 -1.615411 7 6 0 -0.924753 0.842846 0.026971 8 1 0 -0.745073 0.351704 0.995213 9 6 0 1.981329 -0.531534 0.514600 10 8 0 1.082237 -1.089926 1.098969 11 8 0 3.005168 -1.231489 -0.085235 12 6 0 -2.279477 0.669841 -0.542469 13 8 0 -2.714657 1.035137 -1.612421 14 8 0 -3.063402 -0.002729 0.368239 15 6 0 -4.436829 -0.265951 -0.028090 16 1 0 -4.964779 0.681394 -0.173074 17 1 0 -4.448301 -0.858674 -0.947715 18 1 0 -4.824744 -0.828794 0.828126 19 6 0 2.936339 -2.681710 -0.004453 20 1 0 2.927641 -2.992777 1.044731 21 1 0 2.037031 -3.033734 -0.518781 22 1 0 3.852143 -2.990833 -0.520197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094565 0.000000 3 C 1.339688 2.129330 0.000000 4 H 2.110682 2.456452 1.100031 0.000000 5 C 2.518570 3.504167 1.469008 2.153381 0.000000 6 H 3.320280 4.210922 2.169476 2.494448 1.100807 7 C 3.184044 4.238814 2.486990 3.279949 1.337895 8 H 3.110627 4.105007 2.800181 3.672326 2.152597 9 C 1.482979 2.163313 2.504888 3.490172 3.083867 10 O 2.439770 3.198198 3.161754 4.204481 3.328154 11 O 2.320064 2.563384 3.453870 4.319541 4.119483 12 C 4.614533 5.683711 3.836089 4.510673 2.446857 13 O 5.329857 6.381547 4.403058 4.933911 2.934132 14 O 5.385594 6.438114 4.807711 5.544385 3.578505 15 C 6.793822 7.859330 6.159025 6.844191 4.833748 16 H 7.229830 8.275010 6.426201 6.962429 5.065435 17 H 7.041947 8.132007 6.443361 7.180857 5.068033 18 H 7.296500 8.333902 6.793719 7.522945 5.575370 19 C 3.682030 3.961715 4.757768 5.700178 5.176354 20 H 4.031998 4.238590 5.184594 6.127282 5.647314 21 H 4.049332 4.568288 4.901415 5.921670 5.004293 22 H 4.313902 4.403546 5.418131 6.267205 5.943019 6 7 8 9 10 6 H 0.000000 7 C 2.124388 0.000000 8 H 3.126645 1.100453 0.000000 9 C 3.964972 3.251464 2.905919 0.000000 10 O 4.305235 2.985431 2.329833 1.208990 0.000000 11 O 4.805493 4.445193 4.211671 1.377673 2.262752 12 C 2.673515 1.479685 2.195467 4.551392 4.134273 13 O 2.674137 2.434818 3.338577 5.388039 5.126786 14 O 4.000916 2.324925 2.427626 5.074482 4.347675 15 C 5.041461 3.683359 3.880426 6.446534 5.692915 16 H 5.131947 4.048196 4.390844 7.084668 6.428225 17 H 5.144328 4.032439 4.353605 6.601934 5.901630 18 H 5.928546 4.318119 4.250318 6.819772 5.918949 19 C 5.861066 5.227955 4.873780 2.409298 2.681234 20 H 6.463834 5.530713 4.967578 2.689658 2.651283 21 H 5.613375 4.908960 4.636105 2.707764 2.703172 22 H 6.523274 6.149409 5.882467 3.258665 3.729280 11 12 13 14 15 11 O 0.000000 12 C 5.634855 0.000000 13 O 6.339266 1.211454 0.000000 14 O 6.208303 1.377054 2.263140 0.000000 15 C 7.504588 2.407168 2.677463 1.453501 0.000000 16 H 8.196762 2.710615 2.694421 2.091957 1.094174 17 H 7.512461 2.684097 2.652145 2.093400 1.094149 18 H 7.893283 3.256197 3.725986 1.999051 1.095616 19 C 1.454099 6.223109 6.952286 6.581241 7.758869 20 H 2.094032 6.561101 7.424290 6.729831 7.926029 21 H 2.091254 5.687642 6.350614 5.999017 7.057780 22 H 2.000463 7.141274 7.779734 7.585700 8.739233 16 17 18 19 20 16 H 0.000000 17 H 1.799619 0.000000 18 H 1.817327 1.815548 0.000000 19 C 8.588747 7.664601 8.022524 0.000000 20 H 8.790500 7.932764 8.051659 1.094361 0.000000 21 H 7.933917 6.853787 7.332112 1.094171 1.799842 22 H 9.557398 8.580573 9.043271 1.095557 1.817610 21 22 21 H 0.000000 22 H 1.815620 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 -2.097197 1.383312 -0.465377 2 1 0 -3.034613 1.858742 -0.770809 3 6 0 -0.988729 2.098372 -0.231385 4 1 0 -1.007216 3.188600 -0.376737 5 6 0 0.310002 1.601574 0.242401 6 1 0 0.730291 2.163612 1.090485 7 6 0 0.979549 0.579877 -0.303315 8 1 0 0.592386 -0.029103 -1.134126 9 6 0 -2.201855 -0.090529 -0.338630 10 8 0 -1.522871 -0.958873 -0.835234 11 8 0 -3.294975 -0.381375 0.447806 12 6 0 2.306516 0.187162 0.220518 13 8 0 2.921506 0.632562 1.164460 14 8 0 2.814258 -0.824049 -0.564292 15 6 0 4.120582 -1.340656 -0.191061 16 1 0 4.867886 -0.546227 -0.278441 17 1 0 4.086004 -1.726954 0.832042 18 1 0 4.276725 -2.138025 -0.926042 19 6 0 -3.576728 -1.789732 0.674852 20 1 0 -3.747751 -2.290838 -0.282890 21 1 0 -2.737632 -2.248881 1.206181 22 1 0 -4.482278 -1.753308 1.290399 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6445337 0.4194726 0.3640965 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 402.4594918346 Hartrees. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Lowest energy guess from the checkpoint file: "H:\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\Reactant\jjb215_fw_reactant_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.000208 0.005974 0.004908 Ang= 0.89 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 0.006729 -0.005697 -0.004781 Ang= 1.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=907364. 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) = -0.224862320666 A.U. after 12 cycles NFock= 11 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 -0.003803845 0.000383745 -0.001418782 2 1 0.000536587 0.000409181 0.000072016 3 6 0.001228395 -0.003176024 0.001522692 4 1 0.000428959 0.000244748 -0.000205439 5 6 0.001148017 -0.000559219 0.000888393 6 1 0.000032310 0.000259062 -0.000262391 7 6 0.000643500 -0.000926744 0.000006561 8 1 0.000158997 0.000154648 -0.000089050 9 6 -0.000725999 0.002029299 -0.000063857 10 8 -0.000167201 0.000597745 -0.000460994 11 8 0.000239166 -0.000189650 -0.000148426 12 6 -0.000248829 0.000698996 0.000035361 13 8 0.000162833 -0.000304503 0.000204069 14 8 -0.000003647 -0.000045903 -0.000205871 15 6 0.000329930 -0.000055629 0.000277342 16 1 0.000081243 0.000083731 0.000146275 17 1 0.000039465 -0.000178664 -0.000176280 18 1 0.000014479 0.000168438 -0.000143040 19 6 0.000081323 0.000367037 -0.000047317 20 1 0.000129875 0.000006107 0.000085187 21 1 -0.000125255 -0.000047592 -0.000176098 22 1 -0.000180305 0.000081192 0.000159650 ------------------------------------------------------------------- Cartesian Forces: Max 0.003803845 RMS 0.000796925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.005767029 RMS 0.001001917 Search for a local minimum. Step number 24 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 20 19 21 23 22 24 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 1 0 1 1 1 1 1 1 1 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00070 0.00133 0.00235 0.00988 0.01040 Eigenvalues --- 0.01905 0.01977 0.02063 0.02080 0.02485 Eigenvalues --- 0.02520 0.02988 0.03336 0.05096 0.05699 Eigenvalues --- 0.10246 0.10298 0.10902 0.10923 0.15222 Eigenvalues --- 0.15783 0.15872 0.15972 0.16000 0.16005 Eigenvalues --- 0.16010 0.16044 0.16081 0.16140 0.21029 Eigenvalues --- 0.21782 0.22065 0.23136 0.24678 0.24877 Eigenvalues --- 0.24994 0.25063 0.25305 0.26655 0.32298 Eigenvalues --- 0.33680 0.34096 0.34124 0.34190 0.34221 Eigenvalues --- 0.34265 0.34301 0.34323 0.34362 0.34675 Eigenvalues --- 0.35149 0.37797 0.37963 0.40529 0.49305 Eigenvalues --- 0.49756 0.58106 0.74146 0.99635 1.01188 RFO step: Lambda=-1.78126449D-04 EMin= 7.04125438D-04 Quartic linear search produced a step of 0.00289. Iteration 1 RMS(Cart)= 0.02840725 RMS(Int)= 0.00042325 Iteration 2 RMS(Cart)= 0.00073067 RMS(Int)= 0.00000215 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06843 0.00063 0.00001 0.00124 0.00125 2.06968 R2 2.53164 -0.00577 0.00000 -0.00492 -0.00493 2.52672 R3 2.80242 -0.00272 -0.00001 -0.00526 -0.00527 2.79716 R4 2.07876 0.00036 0.00001 0.00071 0.00073 2.07948 R5 2.77602 -0.00228 -0.00001 -0.00284 -0.00285 2.77317 R6 2.08022 0.00033 0.00001 0.00047 0.00048 2.08070 R7 2.52825 -0.00058 0.00000 -0.00029 -0.00029 2.52796 R8 2.07956 -0.00012 0.00000 0.00048 0.00048 2.08003 R9 2.79620 -0.00044 0.00000 -0.00077 -0.00077 2.79543 R10 2.28466 -0.00037 0.00000 0.00012 0.00012 2.28478 R11 2.60343 0.00005 0.00000 0.00025 0.00025 2.60367 R12 2.74785 -0.00040 0.00000 -0.00083 -0.00083 2.74702 R13 2.28932 -0.00033 0.00000 -0.00025 -0.00024 2.28907 R14 2.60225 -0.00032 0.00000 -0.00055 -0.00055 2.60170 R15 2.74672 -0.00047 0.00000 -0.00088 -0.00088 2.74584 R16 2.06769 0.00001 0.00000 -0.00011 -0.00011 2.06758 R17 2.06764 0.00024 0.00000 0.00064 0.00064 2.06829 R18 2.07042 -0.00020 0.00000 -0.00041 -0.00041 2.07000 R19 2.06804 0.00008 0.00000 0.00006 0.00006 2.06810 R20 2.06768 0.00020 0.00000 0.00054 0.00054 2.06822 R21 2.07030 -0.00025 0.00000 -0.00053 -0.00052 2.06978 A1 2.12412 0.00114 -0.00001 0.00047 0.00045 2.12457 A2 1.97696 0.00168 0.00000 0.00408 0.00407 1.98103 A3 2.18209 -0.00282 0.00002 -0.00459 -0.00458 2.17751 A4 2.08519 0.00137 -0.00001 0.00048 0.00046 2.08565 A5 2.22349 -0.00325 0.00003 -0.00448 -0.00446 2.21903 A6 1.97430 0.00189 -0.00002 0.00388 0.00386 1.97816 A7 1.99693 0.00073 0.00000 0.00085 0.00084 1.99778 A8 2.17626 -0.00175 0.00001 -0.00228 -0.00227 2.17399 A9 2.10956 0.00103 -0.00001 0.00144 0.00143 2.11099 A10 2.15853 -0.00034 0.00000 -0.00032 -0.00032 2.15822 A11 2.10258 0.00026 -0.00001 0.00053 0.00052 2.10310 A12 2.02185 0.00008 0.00000 -0.00011 -0.00012 2.02173 A13 2.26409 -0.00057 0.00001 0.00078 0.00079 2.26488 A14 1.89083 0.00004 -0.00001 -0.00065 -0.00066 1.89017 A15 2.12758 0.00054 -0.00001 -0.00004 -0.00005 2.12753 A16 2.03460 -0.00024 0.00000 -0.00075 -0.00075 2.03384 A17 2.25689 0.00024 0.00000 0.00067 0.00066 2.25755 A18 1.90053 -0.00043 0.00000 -0.00117 -0.00117 1.89936 A19 2.12572 0.00019 0.00000 0.00054 0.00053 2.12625 A20 2.03312 -0.00014 0.00000 -0.00030 -0.00030 2.03283 A21 1.91268 -0.00024 0.00000 -0.00255 -0.00255 1.91013 A22 1.91473 0.00001 0.00000 0.00141 0.00141 1.91614 A23 1.78697 0.00007 0.00000 0.00046 0.00047 1.78744 A24 1.93114 0.00016 0.00000 0.00080 0.00079 1.93194 A25 1.95789 -0.00006 0.00000 -0.00053 -0.00053 1.95736 A26 1.95501 0.00003 0.00000 0.00033 0.00033 1.95535 A27 1.91466 -0.00004 0.00000 -0.00155 -0.00156 1.91310 A28 1.91098 0.00002 0.00000 0.00149 0.00149 1.91247 A29 1.78819 -0.00005 0.00000 -0.00033 -0.00033 1.78786 A30 1.93122 0.00013 0.00000 0.00074 0.00074 1.93196 A31 1.95818 -0.00007 0.00000 -0.00048 -0.00048 1.95770 A32 1.95518 0.00000 0.00000 0.00007 0.00006 1.95525 D1 -0.03178 0.00003 -0.00001 0.00308 0.00307 -0.02872 D2 3.08668 0.00014 -0.00004 -0.00385 -0.00388 3.08279 D3 3.11677 -0.00012 0.00002 0.00988 0.00990 3.12668 D4 -0.04795 -0.00001 0.00000 0.00296 0.00295 -0.04500 D5 2.21766 0.00029 0.00044 0.05443 0.05488 2.27254 D6 -0.88409 -0.00003 0.00046 0.05191 0.05237 -0.83172 D7 -0.93038 0.00042 0.00041 0.04812 0.04853 -0.88185 D8 2.25105 0.00011 0.00042 0.04560 0.04603 2.29708 D9 -2.28153 -0.00033 0.00008 -0.01984 -0.01975 -2.30129 D10 0.89142 -0.00058 0.00008 -0.01996 -0.01988 0.87154 D11 0.83816 -0.00023 0.00006 -0.02643 -0.02637 0.81179 D12 -2.27207 -0.00048 0.00005 -0.02655 -0.02650 -2.29857 D13 -0.06160 0.00012 -0.00002 0.00448 0.00446 -0.05714 D14 3.10357 0.00003 -0.00001 -0.00061 -0.00063 3.10294 D15 3.11326 -0.00013 -0.00003 0.00437 0.00434 3.11760 D16 -0.00476 -0.00022 -0.00002 -0.00073 -0.00075 -0.00550 D17 0.05747 0.00017 0.00042 0.02326 0.02368 0.08115 D18 -3.07349 -0.00011 0.00041 0.01943 0.01985 -3.05364 D19 -3.06232 0.00010 0.00043 0.01855 0.01898 -3.04334 D20 0.08991 -0.00019 0.00042 0.01472 0.01515 0.10505 D21 3.12711 0.00013 -0.00001 0.00144 0.00143 3.12854 D22 0.02161 -0.00012 0.00000 -0.00086 -0.00086 0.02075 D23 -1.03519 -0.00008 -0.00005 -0.02156 -0.02161 -1.05680 D24 1.08728 0.00007 -0.00005 -0.02068 -0.02074 1.06655 D25 -3.11811 0.00004 -0.00005 -0.02012 -0.02017 -3.13828 D26 -3.13871 0.00012 0.00002 -0.00008 -0.00007 -3.13878 D27 0.01256 -0.00014 0.00001 -0.00356 -0.00355 0.00901 D28 -1.09616 -0.00005 -0.00005 -0.02189 -0.02194 -1.11810 D29 1.02735 0.00000 -0.00005 -0.02164 -0.02169 1.00566 D30 3.10599 0.00008 -0.00005 -0.02037 -0.02042 3.08557 Item Value Threshold Converged? Maximum Force 0.005767 0.000450 NO RMS Force 0.001002 0.000300 NO Maximum Displacement 0.130184 0.001800 NO RMS Displacement 0.028537 0.001200 NO Predicted change in Energy=-9.057761D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.237146 0.917676 0.332293 2 1 0 3.250982 1.205238 0.630565 3 6 0 1.362775 1.812186 -0.140056 4 1 0 1.654389 2.871050 -0.208480 5 6 0 0.006796 1.549362 -0.635836 6 1 0 -0.224197 2.020825 -1.603669 7 6 0 -0.914939 0.833749 0.018266 8 1 0 -0.726051 0.325790 0.976313 9 6 0 1.962792 -0.528171 0.491104 10 8 0 1.034519 -1.084608 1.030079 11 8 0 3.011232 -1.230702 -0.061682 12 6 0 -2.272824 0.665414 -0.543942 13 8 0 -2.713199 1.032453 -1.611021 14 8 0 -3.051211 -0.009621 0.369248 15 6 0 -4.427114 -0.269339 -0.019014 16 1 0 -4.958414 0.680146 -0.134287 17 1 0 -4.447188 -0.839598 -0.952989 18 1 0 -4.804328 -0.853540 0.827342 19 6 0 2.932177 -2.680324 0.012288 20 1 0 2.894820 -2.993172 1.060346 21 1 0 2.045043 -3.027184 -0.526709 22 1 0 3.859762 -2.992535 -0.479390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095226 0.000000 3 C 1.337081 2.127808 0.000000 4 H 2.108960 2.455205 1.100415 0.000000 5 C 2.512123 3.499562 1.467499 2.155007 0.000000 6 H 3.320105 4.211158 2.168911 2.489683 1.101061 7 C 3.168800 4.227033 2.484026 3.286861 1.337739 8 H 3.089599 4.087757 2.796220 3.680838 2.152491 9 C 1.480191 2.164160 2.497129 3.484141 3.067908 10 O 2.437696 3.211809 3.141398 4.191122 3.281659 11 O 2.317316 2.543716 3.461606 4.322840 4.133406 12 C 4.601223 5.673033 3.833509 4.516676 2.446728 13 O 5.319357 6.373854 4.402872 4.942002 2.935396 14 O 5.369168 6.423535 4.802254 5.547495 3.576595 15 C 6.778258 7.845348 6.153878 6.847088 4.831946 16 H 7.214582 8.261652 6.421758 6.966687 5.065609 17 H 7.029956 8.121010 6.438050 7.180002 5.064157 18 H 7.277680 8.316568 6.787865 7.527318 5.573306 19 C 3.678461 3.947340 4.761184 5.700810 5.183451 20 H 4.032038 4.235352 5.184553 6.126801 5.643787 21 H 4.041869 4.550491 4.902498 5.919717 5.011101 22 H 4.310622 4.384508 5.425443 6.270462 5.958074 6 7 8 9 10 6 H 0.000000 7 C 2.125311 0.000000 8 H 3.127508 1.100707 0.000000 9 C 3.958330 3.218655 2.862613 0.000000 10 O 4.262008 2.916205 2.256484 1.209053 0.000000 11 O 4.839230 4.436572 4.179400 1.377805 2.262892 12 C 2.675263 1.479279 2.195228 4.520665 4.059389 13 O 2.678071 2.434707 3.338028 5.359046 5.050025 14 O 4.000890 2.323385 2.426396 5.042219 4.276153 15 C 5.041874 3.681517 3.878496 6.415460 5.620916 16 H 5.135106 4.049266 4.389977 7.053668 6.354947 17 H 5.141892 4.027432 4.350540 6.578012 5.834526 18 H 5.928692 4.316120 4.247982 6.783276 5.846933 19 C 5.888532 5.210475 4.832049 2.408471 2.680170 20 H 6.478071 5.499593 4.912563 2.696097 2.665380 21 H 5.638412 4.895437 4.602225 2.699588 2.686699 22 H 6.563269 6.138883 5.844658 3.257828 3.728361 11 12 13 14 15 11 O 0.000000 12 C 5.634632 0.000000 13 O 6.347553 1.211324 0.000000 14 O 6.199190 1.376762 2.263104 0.000000 15 C 7.500335 2.406300 2.677061 1.453035 0.000000 16 H 8.195844 2.716694 2.710324 2.089676 1.094116 17 H 7.521663 2.675862 2.635204 2.094260 1.094489 18 H 7.874997 3.255173 3.724971 1.998866 1.095399 19 C 1.453659 6.212519 6.949109 6.562089 7.744223 20 H 2.092558 6.531733 7.402144 6.688384 7.886381 21 H 2.092156 5.681510 6.348012 5.990012 7.053530 22 H 1.999635 7.140964 7.790053 7.574927 8.734990 16 17 18 19 20 16 H 0.000000 17 H 1.800346 0.000000 18 H 1.816773 1.815853 0.000000 19 C 8.577626 7.666489 7.990930 0.000000 20 H 8.751782 7.911794 7.994322 1.094393 0.000000 21 H 7.933896 6.864132 7.312460 1.094457 1.800562 22 H 9.558656 8.594466 9.019384 1.095279 1.817113 21 22 21 H 0.000000 22 H 1.815666 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 -2.094208 1.381270 -0.463067 2 1 0 -3.037354 1.849103 -0.764944 3 6 0 -0.992011 2.103439 -0.236313 4 1 0 -1.019518 3.193994 -0.380701 5 6 0 0.307626 1.612085 0.235988 6 1 0 0.738440 2.189879 1.068388 7 6 0 0.965982 0.575979 -0.295613 8 1 0 0.568333 -0.045043 -1.112781 9 6 0 -2.182970 -0.089655 -0.323543 10 8 0 -1.469507 -0.954007 -0.777056 11 8 0 -3.305687 -0.386910 0.417735 12 6 0 2.296229 0.186700 0.221273 13 8 0 2.915072 0.632475 1.162350 14 8 0 2.799434 -0.825517 -0.564650 15 6 0 4.108271 -1.339807 -0.198913 16 1 0 4.855702 -0.549297 -0.315225 17 1 0 4.088086 -1.704154 0.832955 18 1 0 4.251466 -2.152729 -0.919018 19 6 0 -3.575681 -1.796172 0.650566 20 1 0 -3.717940 -2.306080 -0.307271 21 1 0 -2.744765 -2.241820 1.206276 22 1 0 -4.496375 -1.765209 1.243019 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6542995 0.4228824 0.3656947 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 403.0902697181 Hartrees. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\Reactant\jjb215_fw_reactant_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000170 0.000536 -0.000426 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=907364. 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) = -0.224969525983 A.U. after 13 cycles NFock= 12 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 -0.000581742 -0.000524637 -0.000343484 2 1 0.000393311 0.000246030 0.000172478 3 6 -0.000062181 -0.000237082 -0.000094938 4 1 0.000131919 0.000217513 -0.000033928 5 6 0.000178275 0.000026123 0.000345249 6 1 -0.000033569 0.000070532 -0.000114582 7 6 0.000147093 -0.000192362 0.000064494 8 1 0.000025646 -0.000015071 0.000042695 9 6 -0.000185932 0.000731651 0.000298719 10 8 -0.000144144 -0.000171607 -0.000096095 11 8 0.000176446 -0.000255445 -0.000124254 12 6 -0.000065402 0.000259356 -0.000221818 13 8 -0.000014631 -0.000097041 0.000061597 14 8 -0.000039825 -0.000097579 -0.000026319 15 6 0.000114398 -0.000041155 0.000160719 16 1 -0.000043030 0.000051080 0.000063416 17 1 0.000011475 -0.000095057 -0.000069059 18 1 -0.000028448 0.000073887 -0.000083553 19 6 0.000058813 0.000149172 -0.000034607 20 1 0.000066717 -0.000038320 0.000053866 21 1 -0.000041010 -0.000028370 -0.000087284 22 1 -0.000064178 -0.000031619 0.000066691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000731651 RMS 0.000192906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000496470 RMS 0.000141369 Search for a local minimum. Step number 25 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 19 21 23 22 24 25 DE= -1.07D-04 DEPred=-9.06D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.30D-01 DXNew= 8.4090D-02 3.9093D-01 Trust test= 1.18D+00 RLast= 1.30D-01 DXMaxT set to 8.41D-02 ITU= 1 0 -1 0 0 -1 -1 0 -1 0 0 -1 1 0 1 1 1 1 1 1 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00072 0.00128 0.00218 0.00985 0.01003 Eigenvalues --- 0.01905 0.01973 0.02062 0.02074 0.02436 Eigenvalues --- 0.02532 0.02982 0.03476 0.05041 0.05706 Eigenvalues --- 0.10250 0.10289 0.10899 0.10922 0.15047 Eigenvalues --- 0.15788 0.15867 0.15959 0.16000 0.16007 Eigenvalues --- 0.16008 0.16043 0.16082 0.16146 0.20937 Eigenvalues --- 0.21765 0.22080 0.22807 0.24519 0.24873 Eigenvalues --- 0.24994 0.25059 0.25266 0.26886 0.31839 Eigenvalues --- 0.33677 0.34035 0.34118 0.34142 0.34221 Eigenvalues --- 0.34278 0.34301 0.34329 0.34350 0.34562 Eigenvalues --- 0.35290 0.37794 0.37984 0.39661 0.49307 Eigenvalues --- 0.49565 0.58150 0.75869 0.99656 1.01472 RFO step: Lambda=-1.12541981D-05 EMin= 7.22750318D-04 Quartic linear search produced a step of 0.18879. Iteration 1 RMS(Cart)= 0.02524624 RMS(Int)= 0.00035378 Iteration 2 RMS(Cart)= 0.00040417 RMS(Int)= 0.00000062 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06968 0.00048 0.00024 0.00134 0.00158 2.07125 R2 2.52672 -0.00029 -0.00093 0.00095 0.00002 2.52673 R3 2.79716 -0.00031 -0.00099 -0.00047 -0.00146 2.79570 R4 2.07948 0.00025 0.00014 0.00055 0.00069 2.08017 R5 2.77317 -0.00030 -0.00054 -0.00019 -0.00073 2.77244 R6 2.08070 0.00014 0.00009 0.00024 0.00033 2.08104 R7 2.52796 0.00000 -0.00006 0.00022 0.00016 2.52812 R8 2.08003 0.00005 0.00009 0.00040 0.00049 2.08052 R9 2.79543 0.00010 -0.00014 0.00054 0.00039 2.79582 R10 2.28478 0.00015 0.00002 0.00029 0.00031 2.28509 R11 2.60367 0.00030 0.00005 0.00093 0.00098 2.60465 R12 2.74702 -0.00005 -0.00016 -0.00005 -0.00021 2.74681 R13 2.28907 -0.00008 -0.00005 -0.00005 -0.00010 2.28897 R14 2.60170 0.00008 -0.00010 0.00035 0.00025 2.60195 R15 2.74584 -0.00007 -0.00017 -0.00005 -0.00022 2.74562 R16 2.06758 0.00006 -0.00002 0.00010 0.00008 2.06766 R17 2.06829 0.00011 0.00012 0.00030 0.00042 2.06870 R18 2.07000 -0.00009 -0.00008 -0.00024 -0.00032 2.06969 R19 2.06810 0.00006 0.00001 0.00011 0.00012 2.06822 R20 2.06822 0.00009 0.00010 0.00025 0.00035 2.06858 R21 2.06978 -0.00008 -0.00010 -0.00016 -0.00026 2.06951 A1 2.12457 0.00001 0.00008 -0.00226 -0.00218 2.12239 A2 1.98103 0.00025 0.00077 -0.00029 0.00047 1.98151 A3 2.17751 -0.00026 -0.00086 0.00257 0.00170 2.17921 A4 2.08565 0.00019 0.00009 -0.00160 -0.00151 2.08414 A5 2.21903 -0.00050 -0.00084 0.00200 0.00115 2.22018 A6 1.97816 0.00031 0.00073 -0.00039 0.00034 1.97850 A7 1.99778 0.00011 0.00016 -0.00055 -0.00039 1.99739 A8 2.17399 -0.00022 -0.00043 0.00157 0.00114 2.17513 A9 2.11099 0.00011 0.00027 -0.00099 -0.00072 2.11027 A10 2.15822 -0.00005 -0.00006 0.00043 0.00037 2.15858 A11 2.10310 0.00007 0.00010 -0.00007 0.00003 2.10313 A12 2.02173 -0.00001 -0.00002 -0.00037 -0.00039 2.02134 A13 2.26488 0.00013 0.00015 0.00199 0.00214 2.26702 A14 1.89017 0.00000 -0.00012 -0.00046 -0.00058 1.88959 A15 2.12753 -0.00013 -0.00001 -0.00150 -0.00151 2.12603 A16 2.03384 0.00002 -0.00014 -0.00009 -0.00024 2.03361 A17 2.25755 0.00017 0.00013 0.00077 0.00090 2.25845 A18 1.89936 -0.00019 -0.00022 -0.00062 -0.00084 1.89853 A19 2.12625 0.00002 0.00010 -0.00014 -0.00005 2.12621 A20 2.03283 0.00010 -0.00006 0.00032 0.00026 2.03309 A21 1.91013 -0.00001 -0.00048 -0.00060 -0.00108 1.90905 A22 1.91614 -0.00001 0.00027 0.00087 0.00113 1.91727 A23 1.78744 0.00007 0.00009 0.00022 0.00031 1.78775 A24 1.93194 0.00005 0.00015 0.00025 0.00040 1.93234 A25 1.95736 -0.00008 -0.00010 -0.00052 -0.00062 1.95673 A26 1.95535 -0.00003 0.00006 -0.00020 -0.00014 1.95521 A27 1.91310 0.00003 -0.00029 -0.00035 -0.00065 1.91245 A28 1.91247 0.00000 0.00028 0.00088 0.00116 1.91363 A29 1.78786 0.00006 -0.00006 0.00020 0.00013 1.78799 A30 1.93196 0.00004 0.00014 0.00025 0.00038 1.93234 A31 1.95770 -0.00008 -0.00009 -0.00062 -0.00071 1.95699 A32 1.95525 -0.00004 0.00001 -0.00032 -0.00031 1.95494 D1 -0.02872 0.00003 0.00058 0.00150 0.00208 -0.02664 D2 3.08279 0.00012 -0.00073 0.00179 0.00106 3.08385 D3 3.12668 -0.00008 0.00187 0.00047 0.00234 3.12901 D4 -0.04500 0.00001 0.00056 0.00076 0.00131 -0.04369 D5 2.27254 0.00007 0.01036 0.02239 0.03275 2.30529 D6 -0.83172 -0.00004 0.00989 0.02140 0.03129 -0.80043 D7 -0.88185 0.00017 0.00916 0.02333 0.03249 -0.84936 D8 2.29708 0.00006 0.00869 0.02234 0.03103 2.32810 D9 -2.30129 -0.00011 -0.00373 -0.01297 -0.01670 -2.31799 D10 0.87154 -0.00021 -0.00375 -0.01398 -0.01773 0.85381 D11 0.81179 -0.00002 -0.00498 -0.01272 -0.01770 0.79409 D12 -2.29857 -0.00012 -0.00500 -0.01373 -0.01873 -2.31730 D13 -0.05714 0.00004 0.00084 0.00099 0.00183 -0.05531 D14 3.10294 0.00007 -0.00012 0.00206 0.00194 3.10488 D15 3.11760 -0.00006 0.00082 -0.00010 0.00072 3.11832 D16 -0.00550 -0.00003 -0.00014 0.00097 0.00083 -0.00467 D17 0.08115 0.00001 0.00447 -0.01026 -0.00579 0.07536 D18 -3.05364 -0.00008 0.00375 -0.01208 -0.00833 -3.06197 D19 -3.04334 0.00004 0.00358 -0.00928 -0.00570 -3.04904 D20 0.10505 -0.00006 0.00286 -0.01110 -0.00824 0.09681 D21 3.12854 0.00005 0.00027 -0.00013 0.00014 3.12869 D22 0.02075 -0.00005 -0.00016 -0.00111 -0.00127 0.01948 D23 -1.05680 -0.00003 -0.00408 -0.01103 -0.01511 -1.07191 D24 1.06655 0.00004 -0.00391 -0.01039 -0.01430 1.05224 D25 -3.13828 0.00002 -0.00381 -0.01026 -0.01407 3.13084 D26 -3.13878 0.00004 -0.00001 -0.00020 -0.00021 -3.13899 D27 0.00901 -0.00005 -0.00067 -0.00186 -0.00253 0.00648 D28 -1.11810 -0.00003 -0.00414 -0.01232 -0.01646 -1.13455 D29 1.00566 0.00002 -0.00409 -0.01184 -0.01593 0.98972 D30 3.08557 0.00002 -0.00385 -0.01156 -0.01542 3.07015 Item Value Threshold Converged? Maximum Force 0.000496 0.000450 NO RMS Force 0.000141 0.000300 YES Maximum Displacement 0.085561 0.001800 NO RMS Displacement 0.025281 0.001200 NO Predicted change in Energy=-1.022779D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.235572 0.913743 0.317536 2 1 0 3.253078 1.197639 0.609828 3 6 0 1.363527 1.813822 -0.148514 4 1 0 1.663015 2.870758 -0.218573 5 6 0 0.002902 1.561230 -0.635668 6 1 0 -0.236037 2.049156 -1.593562 7 6 0 -0.914500 0.835536 0.013574 8 1 0 -0.719090 0.311399 0.961845 9 6 0 1.956526 -0.530384 0.476628 10 8 0 1.015287 -1.085974 0.993923 11 8 0 3.018331 -1.235841 -0.047463 12 6 0 -2.276939 0.677379 -0.541067 13 8 0 -2.727539 1.066437 -1.595947 14 8 0 -3.045110 -0.021558 0.362942 15 6 0 -4.423885 -0.275802 -0.018258 16 1 0 -4.962110 0.674191 -0.089010 17 1 0 -4.453074 -0.809468 -0.973633 18 1 0 -4.786955 -0.894717 0.809183 19 6 0 2.936812 -2.684965 0.031264 20 1 0 2.889350 -2.993116 1.080372 21 1 0 2.054897 -3.034139 -0.515133 22 1 0 3.868908 -3.000232 -0.449500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096061 0.000000 3 C 1.337090 2.127244 0.000000 4 H 2.108352 2.452321 1.100779 0.000000 5 C 2.512500 3.499586 1.467114 2.155182 0.000000 6 H 3.324201 4.213542 2.168444 2.484355 1.101238 7 C 3.165670 4.225559 2.484497 3.292356 1.337824 8 H 3.083501 4.085028 2.797761 3.690275 2.152997 9 C 1.479418 2.164452 2.497549 3.483852 3.070618 10 O 2.438332 3.220268 3.136121 4.188727 3.269278 11 O 2.316602 2.531593 3.471172 4.327854 4.154805 12 C 4.599546 5.672417 3.833874 4.520857 2.447001 13 O 5.321391 6.375769 4.403460 4.942640 2.936369 14 O 5.363064 6.419857 4.802738 5.556086 3.576705 15 C 6.773193 7.842275 6.154481 6.855021 4.832424 16 H 7.213134 8.261458 6.427751 6.980973 5.073167 17 H 7.026703 8.119150 6.433919 7.177793 5.058670 18 H 7.268297 8.310224 6.788358 7.539045 5.573329 19 C 3.677552 3.938194 4.769343 5.705352 5.204113 20 H 4.033967 4.232746 5.190853 6.129941 5.658484 21 H 4.038781 4.539726 4.910715 5.925312 5.034145 22 H 4.309910 4.373047 5.435314 6.275972 5.982273 6 7 8 9 10 6 H 0.000000 7 C 2.125105 0.000000 8 H 3.127818 1.100965 0.000000 9 C 3.968254 3.212934 2.846568 0.000000 10 O 4.253226 2.894368 2.227497 1.209217 0.000000 11 O 4.875709 4.445390 4.169049 1.378322 2.262550 12 C 2.674845 1.479486 2.195355 4.518475 4.037866 13 O 2.678306 2.435360 3.338600 5.365246 5.034784 14 O 4.000832 2.322965 2.424854 5.028736 4.244755 15 C 5.042329 3.681286 3.876972 6.404636 5.591554 16 H 5.146841 4.052123 4.386245 7.045458 6.324572 17 H 5.132197 4.025185 4.352592 6.577546 5.818136 18 H 5.928780 4.315400 4.245651 6.761499 5.808332 19 C 5.926123 5.217935 4.817654 2.408637 2.678757 20 H 6.507109 5.501446 4.894354 2.701799 2.675215 21 H 5.679020 4.906244 4.590107 2.694820 2.674581 22 H 6.607251 6.148866 5.831682 3.258078 3.727064 11 12 13 14 15 11 O 0.000000 12 C 5.651897 0.000000 13 O 6.380698 1.211271 0.000000 14 O 6.197438 1.376892 2.263146 0.000000 15 C 7.503939 2.406504 2.677368 1.452919 0.000000 16 H 8.205937 2.722960 2.723605 2.088831 1.094157 17 H 7.540655 2.670840 2.623693 2.095136 1.094711 18 H 7.859561 3.254972 3.724509 1.998890 1.095232 19 C 1.453549 6.230258 6.986107 6.556458 7.745087 20 H 2.092048 6.541570 7.429138 6.675528 7.878717 21 H 2.093035 5.704457 6.391758 5.988049 7.059030 22 H 1.999547 7.162726 7.833597 7.572068 8.739502 16 17 18 19 20 16 H 0.000000 17 H 1.800811 0.000000 18 H 1.816288 1.815813 0.000000 19 C 8.584368 7.690105 7.966600 0.000000 20 H 8.744256 7.930853 7.962567 1.094457 0.000000 21 H 7.948061 6.892972 7.289847 1.094644 1.801008 22 H 9.571741 8.621458 8.996746 1.095140 1.816616 21 22 21 H 0.000000 22 H 1.815515 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 -2.091284 1.381537 -0.455547 2 1 0 -3.037018 1.849056 -0.752804 3 6 0 -0.989147 2.106636 -0.237979 4 1 0 -1.022016 3.197211 -0.383858 5 6 0 0.315160 1.620847 0.225934 6 1 0 0.757391 2.212248 1.042880 7 6 0 0.965385 0.573881 -0.294493 8 1 0 0.557639 -0.060888 -1.096325 9 6 0 -2.178528 -0.088287 -0.311728 10 8 0 -1.451864 -0.954029 -0.741445 11 8 0 -3.318806 -0.385455 0.403275 12 6 0 2.300512 0.190439 0.214710 13 8 0 2.933703 0.654025 1.137387 14 8 0 2.787264 -0.843947 -0.552720 15 6 0 4.098096 -1.356821 -0.192645 16 1 0 4.849722 -0.578481 -0.355203 17 1 0 4.096121 -1.680858 0.853007 18 1 0 4.219880 -2.198198 -0.883143 19 6 0 -3.590086 -1.794358 0.636088 20 1 0 -3.722201 -2.305644 -0.322540 21 1 0 -2.765330 -2.239318 1.201805 22 1 0 -4.517208 -1.763132 1.218154 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6582837 0.4234095 0.3647675 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 403.1449210308 Hartrees. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\Reactant\jjb215_fw_reactant_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002503 -0.000075 0.000835 Ang= 0.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=907364. 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) = -0.224980481956 A.U. after 13 cycles NFock= 12 Conv=0.30D-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 -0.000082592 -0.000329639 -0.000063320 2 1 0.000152673 0.000081876 0.000065264 3 6 -0.000110322 0.000022149 -0.000160208 4 1 0.000041160 0.000115593 0.000000738 5 6 0.000004109 -0.000010943 0.000192086 6 1 -0.000044743 0.000033668 -0.000056515 7 6 0.000018493 0.000034792 -0.000050062 8 1 -0.000031719 0.000007312 0.000048085 9 6 -0.000061450 0.000319634 0.000154230 10 8 0.000006963 -0.000175487 -0.000021208 11 8 0.000053037 -0.000169159 -0.000042220 12 6 0.000000966 0.000012665 -0.000137928 13 8 0.000005288 -0.000004258 0.000068128 14 8 -0.000026317 -0.000003915 -0.000050071 15 6 0.000065156 -0.000005165 0.000055331 16 1 -0.000021125 0.000017711 0.000026221 17 1 0.000024793 -0.000025828 -0.000003589 18 1 -0.000036820 0.000012322 -0.000015855 19 6 0.000025158 0.000080676 -0.000017371 20 1 0.000014810 0.000001121 0.000011270 21 1 -0.000000516 0.000020575 -0.000018042 22 1 0.000002999 -0.000035700 0.000015036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329639 RMS 0.000087139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000256911 RMS 0.000072626 Search for a local minimum. Step number 26 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 21 23 22 24 25 26 DE= -1.10D-05 DEPred=-1.02D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 8.36D-02 DXNew= 1.4142D-01 2.5080D-01 Trust test= 1.07D+00 RLast= 8.36D-02 DXMaxT set to 1.41D-01 ITU= 1 1 0 -1 0 0 -1 -1 0 -1 0 0 -1 1 0 1 1 1 1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00073 0.00119 0.00219 0.00951 0.00991 Eigenvalues --- 0.01909 0.01962 0.02048 0.02074 0.02313 Eigenvalues --- 0.02541 0.02976 0.03529 0.05036 0.05726 Eigenvalues --- 0.10252 0.10308 0.10896 0.10922 0.14704 Eigenvalues --- 0.15792 0.15860 0.15958 0.16000 0.16007 Eigenvalues --- 0.16014 0.16042 0.16083 0.16171 0.21029 Eigenvalues --- 0.21791 0.22052 0.23466 0.24070 0.24875 Eigenvalues --- 0.24994 0.25069 0.25293 0.28800 0.31952 Eigenvalues --- 0.33691 0.34003 0.34118 0.34138 0.34221 Eigenvalues --- 0.34291 0.34299 0.34332 0.34357 0.34729 Eigenvalues --- 0.35440 0.37795 0.38010 0.40145 0.49199 Eigenvalues --- 0.49395 0.58340 0.77390 0.99635 1.01480 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 RFO step: Lambda=-8.50622090D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.21909 -0.21909 Iteration 1 RMS(Cart)= 0.01471067 RMS(Int)= 0.00007548 Iteration 2 RMS(Cart)= 0.00010566 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07125 0.00018 0.00035 0.00053 0.00087 2.07213 R2 2.52673 0.00024 0.00000 0.00029 0.00029 2.52703 R3 2.79570 -0.00004 -0.00032 -0.00056 -0.00088 2.79482 R4 2.08017 0.00012 0.00015 0.00034 0.00049 2.08066 R5 2.77244 0.00000 -0.00016 -0.00020 -0.00036 2.77208 R6 2.08104 0.00007 0.00007 0.00021 0.00029 2.08133 R7 2.52812 -0.00005 0.00004 -0.00019 -0.00015 2.52797 R8 2.08052 0.00003 0.00011 0.00006 0.00017 2.08069 R9 2.79582 0.00001 0.00009 -0.00001 0.00007 2.79590 R10 2.28509 0.00007 0.00007 0.00007 0.00014 2.28523 R11 2.60465 0.00015 0.00021 0.00049 0.00070 2.60535 R12 2.74681 -0.00007 -0.00005 -0.00028 -0.00033 2.74648 R13 2.28897 -0.00006 -0.00002 -0.00009 -0.00011 2.28886 R14 2.60195 0.00001 0.00005 0.00003 0.00008 2.60203 R15 2.74562 -0.00005 -0.00005 -0.00017 -0.00021 2.74541 R16 2.06766 0.00002 0.00002 0.00004 0.00005 2.06771 R17 2.06870 0.00002 0.00009 0.00004 0.00013 2.06884 R18 2.06969 -0.00001 -0.00007 -0.00001 -0.00007 2.06961 R19 2.06822 0.00001 0.00003 0.00000 0.00003 2.06825 R20 2.06858 0.00000 0.00008 0.00001 0.00009 2.06867 R21 2.06951 0.00001 -0.00006 0.00003 -0.00003 2.06948 A1 2.12239 -0.00016 -0.00048 -0.00125 -0.00173 2.12066 A2 1.98151 -0.00010 0.00010 -0.00042 -0.00032 1.98119 A3 2.17921 0.00026 0.00037 0.00167 0.00204 2.18126 A4 2.08414 -0.00009 -0.00033 -0.00084 -0.00117 2.08297 A5 2.22018 0.00017 0.00025 0.00133 0.00158 2.22177 A6 1.97850 -0.00007 0.00007 -0.00047 -0.00040 1.97810 A7 1.99739 -0.00003 -0.00009 -0.00035 -0.00043 1.99695 A8 2.17513 0.00012 0.00025 0.00089 0.00114 2.17627 A9 2.11027 -0.00009 -0.00016 -0.00055 -0.00071 2.10956 A10 2.15858 0.00005 0.00008 0.00031 0.00039 2.15897 A11 2.10313 -0.00004 0.00001 -0.00018 -0.00018 2.10295 A12 2.02134 -0.00001 -0.00009 -0.00012 -0.00021 2.02113 A13 2.26702 0.00023 0.00047 0.00140 0.00187 2.26889 A14 1.88959 -0.00008 -0.00013 -0.00056 -0.00069 1.88890 A15 2.12603 -0.00015 -0.00033 -0.00085 -0.00118 2.12485 A16 2.03361 0.00002 -0.00005 -0.00005 -0.00010 2.03351 A17 2.25845 0.00005 0.00020 0.00022 0.00042 2.25886 A18 1.89853 -0.00007 -0.00018 -0.00030 -0.00048 1.89805 A19 2.12621 0.00002 -0.00001 0.00007 0.00006 2.12627 A20 2.03309 0.00006 0.00006 0.00019 0.00024 2.03333 A21 1.90905 0.00000 -0.00024 -0.00021 -0.00045 1.90860 A22 1.91727 -0.00004 0.00025 -0.00008 0.00016 1.91743 A23 1.78775 0.00006 0.00007 0.00038 0.00044 1.78819 A24 1.93234 0.00003 0.00009 0.00018 0.00027 1.93261 A25 1.95673 -0.00004 -0.00014 -0.00020 -0.00033 1.95640 A26 1.95521 -0.00001 -0.00003 -0.00007 -0.00010 1.95510 A27 1.91245 -0.00001 -0.00014 -0.00031 -0.00045 1.91201 A28 1.91363 -0.00004 0.00025 -0.00011 0.00014 1.91378 A29 1.78799 0.00006 0.00003 0.00042 0.00045 1.78844 A30 1.93234 0.00002 0.00008 0.00011 0.00019 1.93253 A31 1.95699 -0.00003 -0.00016 -0.00013 -0.00028 1.95671 A32 1.95494 -0.00001 -0.00007 0.00002 -0.00005 1.95489 D1 -0.02664 0.00002 0.00046 -0.00003 0.00043 -0.02621 D2 3.08385 0.00004 0.00023 0.00077 0.00100 3.08485 D3 3.12901 0.00001 0.00051 0.00021 0.00072 3.12973 D4 -0.04369 0.00004 0.00029 0.00100 0.00129 -0.04239 D5 2.30529 0.00001 0.00718 0.01358 0.02075 2.32605 D6 -0.80043 0.00000 0.00686 0.01365 0.02050 -0.77993 D7 -0.84936 0.00002 0.00712 0.01335 0.02047 -0.82889 D8 2.32810 0.00001 0.00680 0.01342 0.02022 2.34832 D9 -2.31799 0.00000 -0.00366 -0.00066 -0.00432 -2.32231 D10 0.85381 0.00000 -0.00388 -0.00040 -0.00428 0.84952 D11 0.79409 0.00002 -0.00388 0.00008 -0.00379 0.79030 D12 -2.31730 0.00002 -0.00410 0.00035 -0.00376 -2.32106 D13 -0.05531 0.00002 0.00040 0.00036 0.00076 -0.05455 D14 3.10488 0.00001 0.00042 0.00007 0.00049 3.10537 D15 3.11832 0.00002 0.00016 0.00063 0.00079 3.11911 D16 -0.00467 0.00002 0.00018 0.00034 0.00052 -0.00414 D17 0.07536 -0.00001 -0.00127 -0.00188 -0.00314 0.07221 D18 -3.06197 0.00001 -0.00183 -0.00145 -0.00328 -3.06525 D19 -3.04904 -0.00002 -0.00125 -0.00215 -0.00340 -3.05244 D20 0.09681 0.00000 -0.00181 -0.00173 -0.00353 0.09328 D21 3.12869 0.00001 0.00003 -0.00002 0.00001 3.12870 D22 0.01948 -0.00001 -0.00028 -0.00001 -0.00029 0.01918 D23 -1.07191 0.00001 -0.00331 -0.00226 -0.00557 -1.07748 D24 1.05224 0.00000 -0.00313 -0.00240 -0.00553 1.04671 D25 3.13084 0.00001 -0.00308 -0.00220 -0.00528 3.12556 D26 -3.13899 -0.00001 -0.00005 -0.00032 -0.00036 -3.13935 D27 0.00648 0.00001 -0.00055 0.00006 -0.00049 0.00599 D28 -1.13455 0.00000 -0.00361 -0.00320 -0.00681 -1.14137 D29 0.98972 0.00001 -0.00349 -0.00316 -0.00666 0.98307 D30 3.07015 0.00001 -0.00338 -0.00308 -0.00646 3.06369 Item Value Threshold Converged? Maximum Force 0.000257 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.047930 0.001800 NO RMS Displacement 0.014693 0.001200 NO Predicted change in Energy=-1.787546D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.233503 0.908435 0.309296 2 1 0 3.252310 1.192217 0.598889 3 6 0 1.361187 1.810858 -0.152138 4 1 0 1.663257 2.867438 -0.220572 5 6 0 -0.001708 1.563665 -0.635123 6 1 0 -0.243375 2.058217 -1.589101 7 6 0 -0.918619 0.835842 0.012260 8 1 0 -0.721945 0.305426 0.956877 9 6 0 1.955996 -0.535715 0.466541 10 8 0 1.008611 -1.095023 0.968560 11 8 0 3.029074 -1.238537 -0.038773 12 6 0 -2.282974 0.684044 -0.539542 13 8 0 -2.736927 1.082961 -1.589220 14 8 0 -3.048436 -0.022663 0.360781 15 6 0 -4.428811 -0.272227 -0.017276 16 1 0 -4.967875 0.678487 -0.070147 17 1 0 -4.462600 -0.790965 -0.980768 18 1 0 -4.787582 -0.904174 0.802098 19 6 0 2.951101 -2.687621 0.041074 20 1 0 2.892972 -2.994011 1.090178 21 1 0 2.076381 -3.040401 -0.514587 22 1 0 3.889427 -3.001158 -0.428537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096523 0.000000 3 C 1.337245 2.126759 0.000000 4 H 2.107992 2.450096 1.101040 0.000000 5 C 2.513448 3.499913 1.466923 2.154945 0.000000 6 H 3.325783 4.213913 2.168102 2.482530 1.101390 7 C 3.166919 4.227030 2.484995 3.293581 1.337743 8 H 3.085070 4.087696 2.799229 3.693167 2.153223 9 C 1.478955 2.164185 2.498594 3.484146 3.074682 10 O 2.439024 3.225261 3.134393 4.188519 3.265144 11 O 2.315940 2.522898 3.477573 4.330998 4.170565 12 C 4.601026 5.673943 3.834019 4.521249 2.446843 13 O 5.323532 6.377360 4.403360 4.941576 2.936460 14 O 5.363625 6.421217 4.803089 5.557941 3.576424 15 C 6.773997 7.843715 6.154796 6.856539 4.832336 16 H 7.215033 8.263351 6.430087 6.984701 5.075978 17 H 7.027803 8.120847 6.432154 7.175509 5.056017 18 H 7.268015 8.311198 6.788912 7.542164 5.573187 19 C 3.676753 3.931289 4.775089 5.708387 5.220130 20 H 4.034075 4.230247 5.193888 6.130811 5.668178 21 H 4.036927 4.531853 4.917071 5.929560 5.052762 22 H 4.309455 4.364163 5.442784 6.280088 6.001768 6 7 8 9 10 6 H 0.000000 7 C 2.124739 0.000000 8 H 3.127829 1.101055 0.000000 9 C 3.973837 3.217290 2.849442 0.000000 10 O 4.248767 2.890841 2.226256 1.209292 0.000000 11 O 4.897043 4.459814 4.176756 1.378694 2.262209 12 C 2.673928 1.479525 2.195321 4.524255 4.034102 13 O 2.677486 2.435580 3.338761 5.373062 5.031392 14 O 4.000059 2.322631 2.423950 5.031774 4.240162 15 C 5.041774 3.681051 3.876017 6.408531 5.586987 16 H 5.150901 4.053150 4.384276 7.049987 6.320018 17 H 5.127355 4.023979 4.353049 6.584696 5.816053 18 H 5.928188 4.315133 4.244584 6.761967 5.801722 19 C 5.948540 5.233580 4.825795 2.408725 2.677661 20 H 6.522286 5.509801 4.896088 2.703712 2.678014 21 H 5.703662 4.926749 4.603303 2.692686 2.669149 22 H 6.635077 6.167186 5.841030 3.258486 3.726169 11 12 13 14 15 11 O 0.000000 12 C 5.671414 0.000000 13 O 6.406248 1.211211 0.000000 14 O 6.210807 1.376934 2.263171 0.000000 15 C 7.520257 2.406623 2.677688 1.452806 0.000000 16 H 8.223574 2.725630 2.729159 2.088434 1.094186 17 H 7.563918 2.668539 2.619114 2.095209 1.094782 18 H 7.868861 3.255072 3.724552 1.999113 1.095193 19 C 1.453375 6.253062 7.016325 6.572569 7.765348 20 H 2.091588 6.555493 7.449606 6.682907 7.889427 21 H 2.093021 5.733767 6.428444 6.011386 7.087145 22 H 1.999739 7.189685 7.869929 7.591337 8.764091 16 17 18 19 20 16 H 0.000000 17 H 1.801062 0.000000 18 H 1.816077 1.815775 0.000000 19 C 8.605419 7.720390 7.977910 0.000000 20 H 8.753657 7.952777 7.965005 1.094473 0.000000 21 H 7.978045 6.930769 7.308291 1.094691 1.801178 22 H 9.597919 8.657151 9.011231 1.095124 1.816444 21 22 21 H 0.000000 22 H 1.815511 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 -2.087854 1.380938 -0.452463 2 1 0 -3.033369 1.850574 -0.748785 3 6 0 -0.984078 2.105429 -0.240297 4 1 0 -1.017321 3.195780 -0.389698 5 6 0 0.321866 1.621574 0.220416 6 1 0 0.768375 2.218445 1.031239 7 6 0 0.969631 0.570757 -0.295084 8 1 0 0.558977 -0.069620 -1.091076 9 6 0 -2.179548 -0.087688 -0.304009 10 8 0 -1.447683 -0.957777 -0.715965 11 8 0 -3.333229 -0.379527 0.392158 12 6 0 2.306582 0.190535 0.211854 13 8 0 2.944937 0.662051 1.126845 14 8 0 2.787825 -0.852256 -0.547709 15 6 0 4.099618 -1.363716 -0.189586 16 1 0 4.852183 -0.590327 -0.370578 17 1 0 4.104824 -1.671148 0.861130 18 1 0 4.213865 -2.216307 -0.867439 19 6 0 -3.611135 -1.786704 0.626506 20 1 0 -3.732684 -2.300613 -0.332136 21 1 0 -2.794701 -2.231993 1.204002 22 1 0 -4.545448 -1.751461 1.196692 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6655809 0.4221241 0.3633469 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 403.0339972270 Hartrees. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\Reactant\jjb215_fw_reactant_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001485 0.000163 0.000837 Ang= 0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=907364. 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) = -0.224982349572 A.U. after 12 cycles NFock= 11 Conv=0.61D-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 0.000012441 -0.000064528 -0.000012498 2 1 0.000048605 0.000014403 0.000014423 3 6 -0.000037420 0.000014036 -0.000014471 4 1 0.000008355 0.000049667 -0.000009679 5 6 0.000044058 0.000005439 0.000022741 6 1 -0.000025112 0.000009271 -0.000043953 7 6 0.000011809 0.000008037 0.000072231 8 1 0.000005808 -0.000001966 -0.000024095 9 6 -0.000129901 0.000067693 0.000090324 10 8 0.000034062 -0.000032904 -0.000018701 11 8 0.000053283 -0.000049050 -0.000047518 12 6 -0.000034176 -0.000049517 -0.000052106 13 8 0.000002548 0.000022125 0.000018008 14 8 0.000000909 0.000008337 -0.000008048 15 6 0.000017606 0.000009460 -0.000008921 16 1 -0.000012112 0.000000593 0.000006728 17 1 0.000001296 -0.000008622 0.000007369 18 1 -0.000012090 -0.000001496 0.000004540 19 6 -0.000000545 0.000017687 -0.000002604 20 1 -0.000003469 -0.000011355 0.000002513 21 1 0.000006823 -0.000000362 -0.000000089 22 1 0.000007221 -0.000006948 0.000003806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129901 RMS 0.000032906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000090868 RMS 0.000022166 Search for a local minimum. Step number 27 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 21 23 24 25 26 27 DE= -1.87D-06 DEPred=-1.79D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 4.52D-02 DXNew= 2.3784D-01 1.3549D-01 Trust test= 1.04D+00 RLast= 4.52D-02 DXMaxT set to 1.41D-01 ITU= 1 1 1 0 -1 0 0 -1 -1 0 -1 0 0 -1 1 0 1 1 1 1 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00080 0.00132 0.00225 0.00897 0.00992 Eigenvalues --- 0.01911 0.01974 0.02068 0.02079 0.02372 Eigenvalues --- 0.02567 0.02964 0.03577 0.05075 0.05747 Eigenvalues --- 0.10256 0.10307 0.10896 0.10920 0.14642 Eigenvalues --- 0.15793 0.15800 0.15961 0.16000 0.16007 Eigenvalues --- 0.16034 0.16049 0.16084 0.16189 0.21004 Eigenvalues --- 0.21765 0.21991 0.23477 0.23950 0.24877 Eigenvalues --- 0.24997 0.25084 0.25319 0.27334 0.32397 Eigenvalues --- 0.33683 0.34034 0.34119 0.34145 0.34222 Eigenvalues --- 0.34284 0.34319 0.34353 0.34442 0.34755 Eigenvalues --- 0.35724 0.37829 0.38120 0.40244 0.48959 Eigenvalues --- 0.49381 0.58450 0.77532 0.99798 1.01614 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 RFO step: Lambda=-7.56816053D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03101 -0.01627 -0.01474 Iteration 1 RMS(Cart)= 0.00156562 RMS(Int)= 0.00000113 Iteration 2 RMS(Cart)= 0.00000158 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 2.07213 0.00005 0.00005 0.00016 0.00021 2.07234 R2 2.52703 0.00007 0.00001 0.00009 0.00010 2.52712 R3 2.79482 0.00002 -0.00005 0.00005 0.00000 2.79482 R4 2.08066 0.00005 0.00003 0.00014 0.00017 2.08083 R5 2.77208 0.00000 -0.00002 0.00001 -0.00002 2.77207 R6 2.08133 0.00005 0.00001 0.00014 0.00015 2.08148 R7 2.52797 0.00003 0.00000 0.00006 0.00006 2.52802 R8 2.08069 -0.00002 0.00001 -0.00005 -0.00004 2.08066 R9 2.79590 0.00005 0.00001 0.00012 0.00013 2.79603 R10 2.28523 -0.00002 0.00001 -0.00003 -0.00002 2.28521 R11 2.60535 0.00009 0.00004 0.00018 0.00022 2.60557 R12 2.74648 0.00000 -0.00001 0.00001 -0.00001 2.74647 R13 2.28886 -0.00001 -0.00001 -0.00001 -0.00001 2.28884 R14 2.60203 0.00000 0.00001 0.00000 0.00001 2.60204 R15 2.74541 0.00000 -0.00001 0.00001 0.00000 2.74540 R16 2.06771 0.00001 0.00000 0.00002 0.00003 2.06774 R17 2.06884 0.00000 0.00001 -0.00001 0.00000 2.06884 R18 2.06961 0.00001 -0.00001 0.00002 0.00002 2.06963 R19 2.06825 0.00001 0.00000 0.00002 0.00003 2.06828 R20 2.06867 -0.00001 0.00001 -0.00002 -0.00001 2.06866 R21 2.06948 0.00001 0.00000 0.00002 0.00001 2.06950 A1 2.12066 -0.00001 -0.00009 -0.00003 -0.00011 2.12055 A2 1.98119 -0.00001 0.00000 -0.00005 -0.00005 1.98114 A3 2.18126 0.00002 0.00009 0.00007 0.00016 2.18142 A4 2.08297 0.00002 -0.00006 0.00011 0.00005 2.08301 A5 2.22177 -0.00002 0.00007 -0.00011 -0.00004 2.22173 A6 1.97810 0.00000 -0.00001 0.00000 -0.00001 1.97809 A7 1.99695 0.00002 -0.00002 0.00014 0.00012 1.99708 A8 2.17627 -0.00001 0.00005 -0.00004 0.00001 2.17629 A9 2.10956 -0.00001 -0.00003 -0.00010 -0.00013 2.10943 A10 2.15897 0.00000 0.00002 0.00000 0.00002 2.15899 A11 2.10295 -0.00001 -0.00001 -0.00006 -0.00006 2.10289 A12 2.02113 0.00001 -0.00001 0.00005 0.00003 2.02116 A13 2.26889 0.00008 0.00009 0.00025 0.00034 2.26923 A14 1.88890 -0.00004 -0.00003 -0.00015 -0.00018 1.88872 A15 2.12485 -0.00003 -0.00006 -0.00010 -0.00016 2.12469 A16 2.03351 0.00002 -0.00001 0.00010 0.00009 2.03360 A17 2.25886 0.00000 0.00003 -0.00002 0.00001 2.25887 A18 1.89805 -0.00001 -0.00003 -0.00003 -0.00006 1.89799 A19 2.12627 0.00001 0.00000 0.00005 0.00005 2.12632 A20 2.03333 0.00003 0.00001 0.00011 0.00012 2.03345 A21 1.90860 0.00001 -0.00003 0.00012 0.00009 1.90869 A22 1.91743 0.00000 0.00002 -0.00004 -0.00001 1.91742 A23 1.78819 0.00001 0.00002 0.00004 0.00006 1.78825 A24 1.93261 0.00000 0.00001 0.00006 0.00008 1.93269 A25 1.95640 -0.00001 -0.00002 -0.00012 -0.00013 1.95627 A26 1.95510 -0.00001 -0.00001 -0.00007 -0.00008 1.95502 A27 1.91201 0.00001 -0.00002 0.00014 0.00012 1.91212 A28 1.91378 0.00000 0.00002 -0.00004 -0.00002 1.91376 A29 1.78844 0.00001 0.00002 0.00005 0.00006 1.78850 A30 1.93253 -0.00001 0.00001 -0.00003 -0.00002 1.93251 A31 1.95671 -0.00001 -0.00002 -0.00007 -0.00009 1.95662 A32 1.95489 0.00000 -0.00001 -0.00003 -0.00004 1.95485 D1 -0.02621 0.00000 0.00004 0.00000 0.00004 -0.02617 D2 3.08485 0.00000 0.00005 -0.00006 -0.00002 3.08483 D3 3.12973 0.00000 0.00006 0.00012 0.00018 3.12991 D4 -0.04239 0.00000 0.00006 0.00006 0.00012 -0.04228 D5 2.32605 0.00000 0.00113 -0.00143 -0.00030 2.32575 D6 -0.77993 0.00000 0.00110 -0.00147 -0.00037 -0.78030 D7 -0.82889 0.00000 0.00111 -0.00154 -0.00043 -0.82931 D8 2.34832 0.00000 0.00108 -0.00158 -0.00050 2.34782 D9 -2.32231 0.00000 -0.00038 -0.00020 -0.00058 -2.32289 D10 0.84952 -0.00001 -0.00039 -0.00035 -0.00074 0.84878 D11 0.79030 0.00000 -0.00038 -0.00026 -0.00064 0.78966 D12 -2.32106 -0.00001 -0.00039 -0.00041 -0.00080 -2.32186 D13 -0.05455 -0.00001 0.00005 -0.00034 -0.00029 -0.05484 D14 3.10537 0.00000 0.00004 0.00006 0.00010 3.10547 D15 3.11911 -0.00001 0.00004 -0.00050 -0.00046 3.11865 D16 -0.00414 0.00000 0.00003 -0.00010 -0.00008 -0.00422 D17 0.07221 -0.00002 -0.00018 -0.00250 -0.00269 0.06953 D18 -3.06525 0.00000 -0.00022 -0.00205 -0.00227 -3.06753 D19 -3.05244 -0.00001 -0.00019 -0.00214 -0.00233 -3.05477 D20 0.09328 0.00002 -0.00023 -0.00168 -0.00192 0.09136 D21 3.12870 0.00001 0.00000 0.00013 0.00013 3.12883 D22 0.01918 0.00000 -0.00003 0.00008 0.00005 0.01924 D23 -1.07748 0.00001 -0.00040 0.00150 0.00110 -1.07638 D24 1.04671 0.00001 -0.00038 0.00152 0.00114 1.04785 D25 3.12556 0.00001 -0.00037 0.00149 0.00112 3.12668 D26 -3.13935 -0.00001 -0.00001 -0.00004 -0.00005 -3.13941 D27 0.00599 0.00001 -0.00005 0.00038 0.00033 0.00631 D28 -1.14137 0.00000 -0.00045 0.00095 0.00050 -1.14087 D29 0.98307 0.00001 -0.00044 0.00108 0.00064 0.98371 D30 3.06369 0.00000 -0.00043 0.00101 0.00058 3.06427 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.006527 0.001800 NO RMS Displacement 0.001566 0.001200 NO Predicted change in Energy=-1.214892D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.233578 0.908494 0.308926 2 1 0 3.252689 1.192051 0.598091 3 6 0 1.361590 1.811144 -0.152831 4 1 0 1.664194 2.867612 -0.222027 5 6 0 -0.001539 1.564333 -0.635327 6 1 0 -0.243534 2.058892 -1.589312 7 6 0 -0.918416 0.836657 0.012332 8 1 0 -0.721483 0.305882 0.956670 9 6 0 1.955618 -0.535477 0.467020 10 8 0 1.008502 -1.094548 0.969788 11 8 0 3.028283 -1.238793 -0.038797 12 6 0 -2.283014 0.685197 -0.539148 13 8 0 -2.737841 1.086415 -1.587563 14 8 0 -3.047535 -0.023921 0.360083 15 6 0 -4.427998 -0.273594 -0.017576 16 1 0 -4.967686 0.676885 -0.068582 17 1 0 -4.462058 -0.790886 -0.981836 18 1 0 -4.786042 -0.907024 0.800983 19 6 0 2.950078 -2.687838 0.041446 20 1 0 2.891396 -2.994032 1.090590 21 1 0 2.075598 -3.040649 -0.514565 22 1 0 3.888587 -3.001707 -0.427595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096635 0.000000 3 C 1.337295 2.126832 0.000000 4 H 2.108140 2.450187 1.101128 0.000000 5 C 2.513461 3.499988 1.466915 2.154999 0.000000 6 H 3.326080 4.214228 2.168244 2.482524 1.101471 7 C 3.166732 4.227001 2.485021 3.293870 1.337773 8 H 3.084655 4.087531 2.799285 3.693676 2.153246 9 C 1.478954 2.164238 2.498742 3.484355 3.074871 10 O 2.439206 3.225379 3.134962 4.189161 3.265919 11 O 2.315882 2.522893 3.477497 4.330921 4.170514 12 C 4.600945 5.673995 3.834075 4.521499 2.446887 13 O 5.323846 6.377671 4.403297 4.941181 2.936411 14 O 5.363037 6.420908 4.803221 5.558795 3.576518 15 C 6.773516 7.843476 6.154978 6.857389 4.832507 16 H 7.214870 8.263438 6.430659 6.986034 5.076552 17 H 7.027481 8.120685 6.432160 7.175854 5.056021 18 H 7.267275 8.310744 6.789078 7.543207 5.573334 19 C 3.676755 3.931281 4.775131 5.708410 5.220252 20 H 4.034034 4.230411 5.193853 6.130894 5.668029 21 H 4.037181 4.532031 4.917373 5.929788 5.053212 22 H 4.309430 4.363944 5.442861 6.280055 6.002080 6 7 8 9 10 6 H 0.000000 7 C 2.124756 0.000000 8 H 3.127859 1.101035 0.000000 9 C 3.974358 3.217073 2.848597 0.000000 10 O 4.249797 2.891243 2.225808 1.209283 0.000000 11 O 4.897306 4.459432 4.175849 1.378809 2.262204 12 C 2.673829 1.479594 2.195388 4.524203 4.034657 13 O 2.677178 2.435641 3.338870 5.374049 5.033063 14 O 4.000084 2.322644 2.423882 5.030374 4.239035 15 C 5.041883 3.681130 3.875978 6.407337 5.586088 16 H 5.151716 4.053229 4.383951 7.049030 6.319099 17 H 5.127007 4.024259 4.353459 6.584146 5.816190 18 H 5.928283 4.315197 4.244528 6.760144 5.800034 19 C 5.948948 5.233370 4.824972 2.408885 2.677707 20 H 6.522400 5.509218 4.894922 2.703519 2.677298 21 H 5.704277 4.926991 4.602984 2.693287 2.670077 22 H 6.635788 6.167159 5.840297 3.258680 3.726235 11 12 13 14 15 11 O 0.000000 12 C 5.671152 0.000000 13 O 6.407297 1.211205 0.000000 14 O 6.208911 1.376938 2.263201 0.000000 15 C 7.518522 2.406714 2.677893 1.452804 0.000000 16 H 8.222300 2.725613 2.728960 2.088507 1.094200 17 H 7.562747 2.668900 2.619940 2.095198 1.094782 18 H 7.866319 3.255191 3.724792 1.999167 1.095202 19 C 1.453371 6.252976 7.017911 6.570338 7.763251 20 H 2.091678 6.554944 7.450561 6.680277 7.886846 21 H 2.093000 5.734111 6.430644 6.009338 7.085221 22 H 1.999788 7.189879 7.871964 7.589297 8.762209 16 17 18 19 20 16 H 0.000000 17 H 1.801123 0.000000 18 H 1.816014 1.815736 0.000000 19 C 8.603747 7.719151 7.974694 0.000000 20 H 8.751256 7.951232 7.961315 1.094487 0.000000 21 H 7.976642 6.929698 7.305144 1.094687 1.801172 22 H 9.596588 8.656107 9.008124 1.095131 1.816407 21 22 21 H 0.000000 22 H 1.815492 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 -2.087850 1.380988 -0.452145 2 1 0 -3.033631 1.850607 -0.748058 3 6 0 -0.984214 2.105772 -0.239933 4 1 0 -1.017808 3.196271 -0.388813 5 6 0 0.321967 1.622091 0.220269 6 1 0 0.768900 2.219040 1.030911 7 6 0 0.969564 0.571164 -0.295297 8 1 0 0.558492 -0.069584 -1.090747 9 6 0 -2.179305 -0.087704 -0.304206 10 8 0 -1.447837 -0.957835 -0.716747 11 8 0 -3.332654 -0.379711 0.392669 12 6 0 2.306780 0.191115 0.211273 13 8 0 2.946498 0.664491 1.124340 14 8 0 2.786495 -0.853747 -0.546418 15 6 0 4.098268 -1.365468 -0.188597 16 1 0 4.851271 -0.592962 -0.371614 17 1 0 4.104173 -1.671184 0.862617 18 1 0 4.211412 -2.219298 -0.865089 19 6 0 -3.610513 -1.786900 0.626978 20 1 0 -3.731590 -2.300999 -0.331638 21 1 0 -2.794306 -2.232035 1.204905 22 1 0 -4.545108 -1.751790 1.196724 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6648081 0.4222482 0.3633528 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 403.0323753514 Hartrees. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\Reactant\jjb215_fw_reactant_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000189 -0.000046 0.000029 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=907364. 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) = -0.224982506826 A.U. after 9 cycles NFock= 8 Conv=0.75D-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 0.000007805 -0.000006731 -0.000013524 2 1 -0.000000897 -0.000002242 0.000002566 3 6 0.000000220 -0.000006046 -0.000005308 4 1 0.000000562 0.000001618 -0.000000225 5 6 0.000010851 -0.000008412 0.000011657 6 1 -0.000010122 0.000004741 -0.000003573 7 6 0.000007038 -0.000004292 0.000007308 8 1 -0.000002486 0.000006641 -0.000008463 9 6 -0.000070866 0.000016111 0.000049709 10 8 0.000035300 -0.000000949 -0.000018674 11 8 0.000019392 -0.000026206 -0.000028687 12 6 -0.000022166 -0.000013951 -0.000002344 13 8 0.000008376 0.000004541 0.000011410 14 8 0.000003293 0.000000803 -0.000012893 15 6 0.000012579 0.000012354 -0.000012550 16 1 -0.000000896 -0.000001785 0.000000579 17 1 0.000003624 -0.000000883 0.000008208 18 1 -0.000001204 -0.000000648 0.000005869 19 6 -0.000005057 0.000020308 0.000007077 20 1 -0.000005900 -0.000003374 -0.000001052 21 1 0.000005986 0.000005739 0.000000176 22 1 0.000004568 0.000002663 0.000002735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070866 RMS 0.000014888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000036301 RMS 0.000009451 Search for a local minimum. Step number 28 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 21 23 24 25 26 27 28 DE= -1.57D-07 DEPred=-1.21D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 5.46D-03 DXMaxT set to 1.41D-01 ITU= 0 1 1 1 0 -1 0 0 -1 -1 0 -1 0 0 -1 1 0 1 1 1 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00084 0.00131 0.00232 0.00609 0.00992 Eigenvalues --- 0.01906 0.01971 0.02073 0.02078 0.02351 Eigenvalues --- 0.02573 0.03049 0.03683 0.05065 0.05675 Eigenvalues --- 0.10213 0.10314 0.10904 0.10920 0.14582 Eigenvalues --- 0.15458 0.15809 0.15962 0.16000 0.16012 Eigenvalues --- 0.16019 0.16069 0.16173 0.16262 0.20672 Eigenvalues --- 0.21408 0.21853 0.22474 0.24619 0.24862 Eigenvalues --- 0.25003 0.25046 0.25483 0.26869 0.33101 Eigenvalues --- 0.33647 0.34044 0.34119 0.34141 0.34220 Eigenvalues --- 0.34271 0.34318 0.34364 0.34444 0.34782 Eigenvalues --- 0.35980 0.37875 0.39266 0.40167 0.48336 Eigenvalues --- 0.50259 0.58689 0.81298 0.99836 1.02810 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 RFO step: Lambda=-1.75296722D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.46216 -0.43279 -0.04607 0.01669 Iteration 1 RMS(Cart)= 0.00096127 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07234 0.00000 0.00010 0.00003 0.00012 2.07246 R2 2.52712 -0.00001 0.00005 -0.00005 0.00000 2.52712 R3 2.79482 -0.00001 0.00000 -0.00006 -0.00006 2.79476 R4 2.08083 0.00000 0.00008 0.00002 0.00010 2.08093 R5 2.77207 -0.00001 -0.00001 -0.00004 -0.00005 2.77202 R6 2.08148 0.00001 0.00007 0.00003 0.00010 2.08158 R7 2.52802 -0.00001 0.00002 -0.00001 0.00000 2.52803 R8 2.08066 -0.00001 -0.00002 -0.00004 -0.00006 2.08059 R9 2.79603 0.00000 0.00006 -0.00002 0.00004 2.79607 R10 2.28521 -0.00003 -0.00001 -0.00004 -0.00005 2.28516 R11 2.60557 0.00002 0.00010 0.00006 0.00016 2.60573 R12 2.74647 -0.00002 -0.00001 -0.00008 -0.00009 2.74638 R13 2.28884 -0.00001 -0.00001 -0.00001 -0.00002 2.28882 R14 2.60204 -0.00002 0.00000 -0.00005 -0.00005 2.60199 R15 2.74540 -0.00002 0.00000 -0.00006 -0.00006 2.74534 R16 2.06774 0.00000 0.00001 0.00000 0.00002 2.06776 R17 2.06884 -0.00001 0.00000 -0.00002 -0.00002 2.06882 R18 2.06963 0.00001 0.00001 0.00001 0.00002 2.06966 R19 2.06828 0.00000 0.00001 0.00001 0.00002 2.06830 R20 2.06866 -0.00001 -0.00001 -0.00002 -0.00003 2.06863 R21 2.06950 0.00000 0.00001 0.00000 0.00001 2.06951 A1 2.12055 0.00000 -0.00007 0.00003 -0.00003 2.12051 A2 1.98114 0.00000 -0.00004 0.00000 -0.00004 1.98110 A3 2.18142 0.00000 0.00011 -0.00003 0.00008 2.18150 A4 2.08301 0.00000 0.00001 0.00005 0.00006 2.08307 A5 2.22173 0.00000 0.00001 -0.00008 -0.00007 2.22166 A6 1.97809 0.00000 -0.00002 0.00004 0.00002 1.97811 A7 1.99708 0.00001 0.00005 0.00006 0.00012 1.99720 A8 2.17629 0.00000 0.00002 -0.00003 -0.00001 2.17628 A9 2.10943 -0.00001 -0.00007 -0.00004 -0.00011 2.10932 A10 2.15899 0.00001 0.00002 0.00004 0.00005 2.15905 A11 2.10289 -0.00001 -0.00003 -0.00006 -0.00009 2.10280 A12 2.02116 0.00001 0.00002 0.00002 0.00004 2.02119 A13 2.26923 0.00004 0.00018 0.00015 0.00032 2.26956 A14 1.88872 -0.00003 -0.00009 -0.00012 -0.00021 1.88851 A15 2.12469 -0.00001 -0.00008 -0.00003 -0.00011 2.12458 A16 2.03360 -0.00001 0.00004 -0.00005 -0.00001 2.03359 A17 2.25887 -0.00001 0.00000 -0.00002 -0.00002 2.25885 A18 1.89799 0.00000 -0.00003 -0.00002 -0.00005 1.89794 A19 2.12632 0.00001 0.00003 0.00005 0.00007 2.12639 A20 2.03345 -0.00001 0.00006 -0.00003 0.00003 2.03348 A21 1.90869 0.00000 0.00005 0.00007 0.00012 1.90881 A22 1.91742 0.00000 -0.00002 -0.00008 -0.00010 1.91732 A23 1.78825 0.00000 0.00004 -0.00001 0.00003 1.78828 A24 1.93269 0.00000 0.00004 0.00005 0.00009 1.93278 A25 1.95627 0.00000 -0.00006 -0.00003 -0.00009 1.95617 A26 1.95502 0.00000 -0.00004 -0.00001 -0.00004 1.95498 A27 1.91212 0.00001 0.00005 0.00011 0.00016 1.91228 A28 1.91376 -0.00001 -0.00002 -0.00011 -0.00013 1.91362 A29 1.78850 0.00000 0.00004 -0.00002 0.00002 1.78852 A30 1.93251 0.00000 -0.00001 0.00001 0.00000 1.93251 A31 1.95662 0.00000 -0.00004 0.00000 -0.00004 1.95658 A32 1.95485 0.00000 -0.00001 0.00001 0.00000 1.95485 D1 -0.02617 0.00000 0.00000 0.00006 0.00006 -0.02611 D2 3.08483 0.00000 0.00000 0.00032 0.00033 3.08516 D3 3.12991 0.00000 0.00007 -0.00013 -0.00006 3.12985 D4 -0.04228 0.00000 0.00007 0.00014 0.00021 -0.04207 D5 2.32575 0.00000 -0.00008 -0.00073 -0.00081 2.32494 D6 -0.78030 0.00000 -0.00009 -0.00073 -0.00082 -0.78112 D7 -0.82931 0.00000 -0.00014 -0.00055 -0.00069 -0.83000 D8 2.34782 0.00000 -0.00015 -0.00055 -0.00071 2.34712 D9 -2.32289 -0.00001 -0.00012 -0.00008 -0.00020 -2.32308 D10 0.84878 0.00000 -0.00017 -0.00001 -0.00018 0.84860 D11 0.78966 0.00000 -0.00011 0.00017 0.00006 0.78972 D12 -2.32186 0.00000 -0.00017 0.00024 0.00007 -2.32178 D13 -0.05484 0.00000 -0.00014 -0.00001 -0.00015 -0.05499 D14 3.10547 0.00000 0.00003 -0.00016 -0.00013 3.10534 D15 3.11865 0.00000 -0.00020 0.00006 -0.00014 3.11851 D16 -0.00422 0.00000 -0.00003 -0.00008 -0.00012 -0.00434 D17 0.06953 0.00000 -0.00124 0.00020 -0.00104 0.06849 D18 -3.06753 0.00000 -0.00101 0.00026 -0.00075 -3.06828 D19 -3.05477 0.00000 -0.00108 0.00007 -0.00101 -3.05578 D20 0.09136 0.00000 -0.00085 0.00012 -0.00073 0.09064 D21 3.12883 0.00000 0.00006 0.00013 0.00019 3.12902 D22 0.01924 0.00000 0.00004 0.00013 0.00017 0.01941 D23 -1.07638 0.00001 0.00060 0.00185 0.00244 -1.07394 D24 1.04785 0.00001 0.00060 0.00186 0.00246 1.05030 D25 3.12668 0.00001 0.00060 0.00181 0.00241 3.12908 D26 -3.13941 0.00000 -0.00003 0.00006 0.00003 -3.13937 D27 0.00631 0.00000 0.00018 0.00011 0.00029 0.00661 D28 -1.14087 0.00000 0.00030 0.00127 0.00158 -1.13929 D29 0.98371 0.00001 0.00037 0.00133 0.00170 0.98541 D30 3.06427 0.00000 0.00034 0.00128 0.00162 3.06588 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.004351 0.001800 NO RMS Displacement 0.000961 0.001200 YES Predicted change in Energy=-6.509472D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.233512 0.908450 0.308982 2 1 0 3.252639 1.192029 0.598319 3 6 0 1.361689 1.811093 -0.153101 4 1 0 1.664362 2.867583 -0.222484 5 6 0 -0.001459 1.564266 -0.635456 6 1 0 -0.243607 2.058608 -1.589577 7 6 0 -0.918344 0.836797 0.012427 8 1 0 -0.721410 0.306112 0.956777 9 6 0 1.955476 -0.535433 0.467425 10 8 0 1.008760 -1.094657 0.970712 11 8 0 3.027963 -1.238737 -0.039019 12 6 0 -2.283018 0.685502 -0.538966 13 8 0 -2.738073 1.087506 -1.586968 14 8 0 -3.047274 -0.024206 0.359984 15 6 0 -4.427735 -0.273897 -0.017550 16 1 0 -4.967297 0.676609 -0.069552 17 1 0 -4.461719 -0.792214 -0.981249 18 1 0 -4.786050 -0.906425 0.801605 19 6 0 2.949791 -2.687741 0.041110 20 1 0 2.889094 -2.994084 1.090107 21 1 0 2.076429 -3.040540 -0.516635 22 1 0 3.889236 -3.001526 -0.426123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096701 0.000000 3 C 1.337295 2.126867 0.000000 4 H 2.108219 2.450270 1.101179 0.000000 5 C 2.513394 3.499988 1.466889 2.155027 0.000000 6 H 3.326185 4.214450 2.168342 2.482687 1.101525 7 C 3.166587 4.226885 2.484996 3.293880 1.337775 8 H 3.084479 4.087347 2.799303 3.693737 2.153250 9 C 1.478921 2.164229 2.498763 3.484428 3.074846 10 O 2.439333 3.225306 3.135426 4.189615 3.266526 11 O 2.315744 2.522955 3.477204 4.330696 4.170127 12 C 4.600844 5.673930 3.834024 4.521443 2.446845 13 O 5.323846 6.377698 4.403135 4.940842 2.936278 14 O 5.362756 6.420664 4.803180 5.558887 3.576470 15 C 6.773240 7.843238 6.154916 6.857445 4.832450 16 H 7.214477 8.263114 6.430404 6.985890 5.076193 17 H 7.027309 8.120565 6.432350 7.176260 5.056332 18 H 7.267097 8.310557 6.789040 7.543190 5.573309 19 C 3.676602 3.931261 4.774860 5.708190 5.219883 20 H 4.033574 4.230550 5.193097 6.130416 5.666694 21 H 4.037430 4.532243 4.917454 5.929775 5.053313 22 H 4.309260 4.363558 5.442825 6.279966 6.002315 6 7 8 9 10 6 H 0.000000 7 C 2.124737 0.000000 8 H 3.127852 1.101003 0.000000 9 C 3.974453 3.216968 2.848400 0.000000 10 O 4.250480 2.891809 2.226171 1.209256 0.000000 11 O 4.896926 4.459129 4.175640 1.378895 2.262188 12 C 2.673649 1.479614 2.195405 4.524195 4.035331 13 O 2.676827 2.435637 3.338883 5.374371 5.034115 14 O 3.999931 2.322599 2.423823 5.029951 4.239135 15 C 5.041704 3.681082 3.875896 6.406949 5.586214 16 H 5.151081 4.052949 4.383854 7.048559 6.319240 17 H 5.127350 4.024497 4.353410 6.583691 5.816164 18 H 5.928149 4.315179 4.244482 6.759992 5.800332 19 C 5.948509 5.233131 4.824864 2.408908 2.677625 20 H 6.521059 5.507597 4.893343 2.702654 2.675394 21 H 5.703953 4.927709 4.604229 2.694172 2.671811 22 H 6.636187 6.167486 5.840457 3.258753 3.726183 11 12 13 14 15 11 O 0.000000 12 C 5.670905 0.000000 13 O 6.407396 1.211193 0.000000 14 O 6.208284 1.376911 2.263212 0.000000 15 C 7.517900 2.406685 2.677957 1.452773 0.000000 16 H 8.221537 2.725029 2.727788 2.088571 1.094209 17 H 7.561912 2.669457 2.621298 2.095089 1.094771 18 H 7.866122 3.255232 3.724950 1.999170 1.095215 19 C 1.453322 6.252803 7.018185 6.569694 7.762601 20 H 2.091758 6.553165 7.449235 6.677853 7.884308 21 H 2.092851 5.734864 6.431625 6.009914 7.085728 22 H 1.999767 7.190524 7.873307 7.589307 8.762357 16 17 18 19 20 16 H 0.000000 17 H 1.801178 0.000000 18 H 1.815974 1.815710 0.000000 19 C 8.602986 7.718077 7.974627 0.000000 20 H 8.748810 7.948157 7.959233 1.094497 0.000000 21 H 7.976914 6.929518 7.306560 1.094672 1.801166 22 H 9.596562 8.656078 9.008738 1.095137 1.816395 21 22 21 H 0.000000 22 H 1.815485 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 -2.087760 1.380897 -0.452250 2 1 0 -3.033551 1.850506 -0.748394 3 6 0 -0.984233 2.105768 -0.239769 4 1 0 -1.017834 3.196328 -0.388578 5 6 0 0.321926 1.622043 0.220363 6 1 0 0.768979 2.218841 1.031124 7 6 0 0.969532 0.571194 -0.295354 8 1 0 0.558470 -0.069537 -1.090778 9 6 0 -2.179205 -0.087783 -0.304529 10 8 0 -1.448234 -0.958126 -0.717428 11 8 0 -3.332334 -0.379594 0.392959 12 6 0 2.306834 0.191272 0.211146 13 8 0 2.946921 0.665323 1.123589 14 8 0 2.786157 -0.854115 -0.546020 15 6 0 4.097890 -1.365884 -0.188250 16 1 0 4.850904 -0.593162 -0.370363 17 1 0 4.103399 -1.672558 0.862675 18 1 0 4.211434 -2.219118 -0.865445 19 6 0 -3.610251 -1.786680 0.627508 20 1 0 -3.729406 -2.301495 -0.330976 21 1 0 -2.794969 -2.231141 1.207231 22 1 0 -4.545917 -1.751529 1.195504 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6646246 0.4222803 0.3633665 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 403.0330589372 Hartrees. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\Reactant\jjb215_fw_reactant_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000074 -0.000010 0.000008 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=907364. 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) = -0.224982600075 A.U. after 9 cycles NFock= 8 Conv=0.44D-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 0.000021394 0.000034457 0.000012945 2 1 -0.000025245 -0.000011526 -0.000012218 3 6 0.000009900 0.000010076 0.000009216 4 1 -0.000001979 -0.000026603 -0.000003401 5 6 -0.000008707 -0.000001357 -0.000016899 6 1 0.000003298 0.000000605 0.000018162 7 6 0.000002326 -0.000008081 -0.000014339 8 1 -0.000001647 0.000003672 0.000002743 9 6 -0.000008625 -0.000027567 0.000006578 10 8 0.000011531 0.000016402 -0.000006889 11 8 -0.000004818 0.000006138 -0.000015653 12 6 -0.000002944 0.000007372 0.000021490 13 8 0.000001697 -0.000001492 -0.000005726 14 8 0.000007367 -0.000010766 -0.000001876 15 6 -0.000008552 0.000007167 -0.000006764 16 1 0.000001519 -0.000002776 -0.000006131 17 1 0.000000255 0.000002290 0.000003902 18 1 0.000003632 -0.000000271 0.000004354 19 6 0.000000981 0.000000804 0.000011914 20 1 -0.000006984 -0.000004394 -0.000001331 21 1 0.000003035 0.000002953 -0.000002038 22 1 0.000002564 0.000002900 0.000001959 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034457 RMS 0.000010758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000029663 RMS 0.000007215 Search for a local minimum. Step number 29 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 21 23 24 25 26 27 28 29 DE= -9.32D-08 DEPred=-6.51D-08 R= 1.43D+00 Trust test= 1.43D+00 RLast= 5.67D-03 DXMaxT set to 1.41D-01 ITU= 0 0 1 1 1 0 -1 0 0 -1 -1 0 -1 0 0 -1 1 0 1 1 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00077 0.00117 0.00176 0.00371 0.00991 Eigenvalues --- 0.01905 0.01976 0.02075 0.02082 0.02390 Eigenvalues --- 0.02706 0.03077 0.03766 0.05084 0.05910 Eigenvalues --- 0.10252 0.10318 0.10896 0.10925 0.14930 Eigenvalues --- 0.15486 0.15887 0.15991 0.16000 0.16013 Eigenvalues --- 0.16060 0.16071 0.16198 0.16472 0.21099 Eigenvalues --- 0.21806 0.22175 0.22909 0.24634 0.24877 Eigenvalues --- 0.25001 0.25149 0.25620 0.30489 0.33576 Eigenvalues --- 0.34036 0.34113 0.34125 0.34210 0.34241 Eigenvalues --- 0.34305 0.34328 0.34361 0.34807 0.35197 Eigenvalues --- 0.37800 0.39197 0.39716 0.40527 0.49222 Eigenvalues --- 0.50170 0.58877 0.83423 1.00074 1.02370 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-9.50060853D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.64886 -0.51370 -0.15097 0.01234 0.00347 Iteration 1 RMS(Cart)= 0.00177079 RMS(Int)= 0.00000296 Iteration 2 RMS(Cart)= 0.00000304 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 2.07246 -0.00003 0.00009 -0.00001 0.00008 2.07254 R2 2.52712 -0.00002 0.00001 -0.00001 -0.00001 2.52712 R3 2.79476 0.00000 -0.00002 0.00001 -0.00002 2.79474 R4 2.08093 -0.00003 0.00007 -0.00002 0.00006 2.08098 R5 2.77202 0.00000 -0.00003 0.00000 -0.00002 2.77200 R6 2.08158 -0.00002 0.00008 -0.00001 0.00007 2.08165 R7 2.52803 0.00000 0.00001 0.00000 0.00001 2.52804 R8 2.08059 0.00000 -0.00005 -0.00002 -0.00007 2.08053 R9 2.79607 -0.00001 0.00004 0.00002 0.00006 2.79612 R10 2.28516 -0.00002 -0.00004 -0.00003 -0.00006 2.28510 R11 2.60573 -0.00001 0.00012 0.00005 0.00017 2.60591 R12 2.74638 0.00000 -0.00006 -0.00001 -0.00007 2.74631 R13 2.28882 0.00000 -0.00001 0.00000 -0.00001 2.28881 R14 2.60199 0.00000 -0.00003 -0.00001 -0.00005 2.60194 R15 2.74534 0.00000 -0.00003 0.00001 -0.00003 2.74532 R16 2.06776 0.00000 0.00001 0.00000 0.00002 2.06777 R17 2.06882 0.00000 -0.00002 -0.00001 -0.00003 2.06878 R18 2.06966 0.00000 0.00002 0.00001 0.00003 2.06969 R19 2.06830 0.00000 0.00002 0.00001 0.00003 2.06833 R20 2.06863 0.00000 -0.00002 -0.00001 -0.00003 2.06860 R21 2.06951 0.00000 0.00001 0.00001 0.00002 2.06953 A1 2.12051 0.00001 0.00000 0.00002 0.00002 2.12053 A2 1.98110 0.00000 -0.00003 0.00000 -0.00003 1.98107 A3 2.18150 -0.00001 0.00004 -0.00003 0.00001 2.18151 A4 2.08307 0.00000 0.00007 0.00002 0.00008 2.08316 A5 2.22166 0.00000 -0.00008 -0.00002 -0.00010 2.22156 A6 1.97811 0.00000 0.00001 0.00000 0.00001 1.97812 A7 1.99720 0.00000 0.00010 0.00001 0.00011 1.99731 A8 2.17628 0.00000 -0.00002 -0.00001 -0.00003 2.17625 A9 2.10932 0.00000 -0.00008 0.00000 -0.00008 2.10924 A10 2.15905 0.00000 0.00003 0.00001 0.00004 2.15909 A11 2.10280 0.00000 -0.00006 -0.00002 -0.00009 2.10272 A12 2.02119 0.00000 0.00003 0.00001 0.00005 2.02124 A13 2.26956 -0.00001 0.00022 0.00008 0.00030 2.26985 A14 1.88851 0.00000 -0.00015 -0.00006 -0.00021 1.88830 A15 2.12458 0.00001 -0.00007 -0.00002 -0.00009 2.12449 A16 2.03359 -0.00001 0.00001 -0.00001 0.00000 2.03359 A17 2.25885 -0.00001 -0.00002 -0.00003 -0.00006 2.25879 A18 1.89794 0.00001 -0.00003 0.00002 -0.00001 1.89793 A19 2.12639 0.00000 0.00005 0.00001 0.00006 2.12645 A20 2.03348 -0.00001 0.00003 -0.00001 0.00002 2.03350 A21 1.90881 0.00000 0.00010 0.00010 0.00020 1.90901 A22 1.91732 0.00000 -0.00008 -0.00006 -0.00013 1.91718 A23 1.78828 -0.00001 0.00002 -0.00003 -0.00002 1.78827 A24 1.93278 0.00000 0.00006 0.00000 0.00007 1.93285 A25 1.95617 0.00000 -0.00007 0.00000 -0.00007 1.95610 A26 1.95498 0.00000 -0.00004 -0.00001 -0.00005 1.95493 A27 1.91228 0.00001 0.00013 0.00015 0.00028 1.91257 A28 1.91362 -0.00001 -0.00009 -0.00010 -0.00019 1.91343 A29 1.78852 0.00000 0.00001 -0.00001 0.00000 1.78853 A30 1.93251 0.00000 -0.00001 -0.00002 -0.00003 1.93247 A31 1.95658 0.00000 -0.00003 -0.00001 -0.00004 1.95654 A32 1.95485 0.00000 0.00000 -0.00001 -0.00002 1.95484 D1 -0.02611 0.00000 0.00003 -0.00005 -0.00002 -0.02613 D2 3.08516 0.00000 0.00019 -0.00020 -0.00001 3.08515 D3 3.12985 0.00000 -0.00004 0.00011 0.00007 3.12992 D4 -0.04207 0.00000 0.00012 -0.00004 0.00009 -0.04199 D5 2.32494 0.00000 -0.00101 0.00070 -0.00031 2.32464 D6 -0.78112 0.00001 -0.00101 0.00078 -0.00023 -0.78135 D7 -0.83000 0.00000 -0.00094 0.00055 -0.00039 -0.83040 D8 2.34712 0.00000 -0.00095 0.00063 -0.00032 2.34680 D9 -2.32308 0.00000 -0.00008 0.00026 0.00018 -2.32290 D10 0.84860 0.00000 -0.00009 0.00025 0.00016 0.84876 D11 0.78972 -0.00001 0.00007 0.00012 0.00019 0.78992 D12 -2.32178 0.00000 0.00006 0.00010 0.00017 -2.32161 D13 -0.05499 0.00000 -0.00016 -0.00005 -0.00021 -0.05520 D14 3.10534 0.00000 -0.00008 -0.00004 -0.00013 3.10522 D15 3.11851 0.00000 -0.00017 -0.00007 -0.00024 3.11827 D16 -0.00434 0.00000 -0.00010 -0.00006 -0.00015 -0.00449 D17 0.06849 0.00000 -0.00097 0.00020 -0.00076 0.06773 D18 -3.06828 0.00000 -0.00071 0.00023 -0.00048 -3.06876 D19 -3.05578 0.00000 -0.00090 0.00021 -0.00068 -3.05647 D20 0.09064 0.00000 -0.00065 0.00024 -0.00041 0.09023 D21 3.12902 0.00000 0.00014 0.00011 0.00025 3.12927 D22 0.01941 0.00000 0.00012 0.00019 0.00031 0.01972 D23 -1.07394 0.00001 0.00188 0.00213 0.00401 -1.06993 D24 1.05030 0.00001 0.00189 0.00214 0.00402 1.05433 D25 3.12908 0.00001 0.00185 0.00208 0.00392 3.13300 D26 -3.13937 0.00000 0.00002 0.00009 0.00011 -3.13927 D27 0.00661 0.00000 0.00025 0.00011 0.00036 0.00697 D28 -1.13929 0.00001 0.00125 0.00137 0.00262 -1.13667 D29 0.98541 0.00000 0.00135 0.00140 0.00275 0.98816 D30 3.06588 0.00000 0.00128 0.00135 0.00263 3.06851 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.007710 0.001800 NO RMS Displacement 0.001771 0.001200 NO Predicted change in Energy=-6.425529D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.233461 0.908413 0.309059 2 1 0 3.252656 1.191931 0.598369 3 6 0 1.361721 1.811066 -0.153147 4 1 0 1.664406 2.867573 -0.222698 5 6 0 -0.001421 1.564155 -0.635442 6 1 0 -0.243644 2.058158 -1.589765 7 6 0 -0.918327 0.836925 0.012692 8 1 0 -0.721392 0.306389 0.957085 9 6 0 1.955346 -0.535434 0.467606 10 8 0 1.008916 -1.094870 0.971116 11 8 0 3.027849 -1.238636 -0.039197 12 6 0 -2.283055 0.685696 -0.538666 13 8 0 -2.738199 1.088169 -1.586441 14 8 0 -3.047202 -0.024242 0.360158 15 6 0 -4.427629 -0.274043 -0.017375 16 1 0 -4.966825 0.676540 -0.071876 17 1 0 -4.461342 -0.794691 -0.979807 18 1 0 -4.786633 -0.904467 0.803120 19 6 0 2.949708 -2.687625 0.040552 20 1 0 2.885014 -2.994340 1.089217 21 1 0 2.078569 -3.040395 -0.520641 22 1 0 3.890992 -3.001175 -0.423147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096741 0.000000 3 C 1.337292 2.126909 0.000000 4 H 2.108293 2.450401 1.101209 0.000000 5 C 2.513320 3.499980 1.466877 2.155049 0.000000 6 H 3.326183 4.214545 2.168437 2.482877 1.101564 7 C 3.166499 4.226837 2.484969 3.293851 1.337781 8 H 3.084401 4.087288 2.799290 3.693722 2.153248 9 C 1.478912 2.164233 2.498758 3.484483 3.074724 10 O 2.439462 3.225332 3.135746 4.189966 3.266837 11 O 2.315632 2.522832 3.477018 4.330543 4.169846 12 C 4.600778 5.673907 3.833989 4.521379 2.446816 13 O 5.323781 6.377657 4.402983 4.940547 2.936140 14 O 5.362636 6.420595 4.803170 5.558918 3.576452 15 C 6.773100 7.843150 6.154891 6.857463 4.832422 16 H 7.214084 8.262853 6.429949 6.985457 5.075501 17 H 7.027242 8.120535 6.432838 7.177059 5.057039 18 H 7.267211 8.310655 6.789022 7.542977 5.573313 19 C 3.676493 3.931144 4.774668 5.708023 5.219556 20 H 4.032945 4.230952 5.191900 6.129684 5.664436 21 H 4.038004 4.532465 4.917885 5.929956 5.053851 22 H 4.309108 4.362695 5.443141 6.280133 6.003182 6 7 8 9 10 6 H 0.000000 7 C 2.124729 0.000000 8 H 3.127839 1.100968 0.000000 9 C 3.974298 3.216879 2.848364 0.000000 10 O 4.250717 2.892174 2.226586 1.209223 0.000000 11 O 4.896506 4.459030 4.175701 1.378987 2.262187 12 C 2.673510 1.479644 2.195435 4.524133 4.035707 13 O 2.676508 2.435628 3.338895 5.374436 5.034643 14 O 3.999816 2.322595 2.423847 5.029746 4.239293 15 C 5.041558 3.681081 3.875909 6.406707 5.586313 16 H 5.149883 4.052556 4.384003 7.048147 6.319431 17 H 5.128330 4.024945 4.353293 6.583016 5.815491 18 H 5.928052 4.315207 4.244534 6.760402 5.801109 19 C 5.947931 5.233061 4.825052 2.408954 2.677591 20 H 6.518679 5.504807 4.890647 2.701278 2.672392 21 H 5.703589 4.929445 4.606996 2.695670 2.674801 22 H 6.637248 6.168510 5.841156 3.258841 3.726168 11 12 13 14 15 11 O 0.000000 12 C 5.670821 0.000000 13 O 6.407440 1.211187 0.000000 14 O 6.208098 1.376887 2.263225 0.000000 15 C 7.517650 2.406666 2.678015 1.452760 0.000000 16 H 8.220935 2.724078 2.725825 2.088708 1.094217 17 H 7.561072 2.670409 2.623430 2.094968 1.094754 18 H 7.866848 3.255290 3.725142 1.999158 1.095230 19 C 1.453285 6.252727 7.018263 6.569527 7.762335 20 H 2.091941 6.549931 7.446244 6.674144 7.880312 21 H 2.092667 5.736535 6.432901 6.012196 7.087777 22 H 1.999745 7.192025 7.875415 7.590404 8.763638 16 17 18 19 20 16 H 0.000000 17 H 1.801214 0.000000 18 H 1.815949 1.815680 0.000000 19 C 8.602427 7.716736 7.975722 0.000000 20 H 8.744992 7.942813 7.956356 1.094512 0.000000 21 H 7.978381 6.929968 7.310645 1.094654 1.801143 22 H 9.597391 8.656786 9.011165 1.095146 1.816393 21 22 21 H 0.000000 22 H 1.815467 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 -2.087698 1.380823 -0.452359 2 1 0 -3.033542 1.850403 -0.748524 3 6 0 -0.984244 2.105742 -0.239681 4 1 0 -1.017820 3.196356 -0.388331 5 6 0 0.321849 1.621920 0.220500 6 1 0 0.768860 2.218416 1.031558 7 6 0 0.969535 0.571237 -0.295471 8 1 0 0.558553 -0.069359 -1.090996 9 6 0 -2.179085 -0.087864 -0.304756 10 8 0 -1.448441 -0.958383 -0.717764 11 8 0 -3.332219 -0.379494 0.392982 12 6 0 2.306864 0.191349 0.211069 13 8 0 2.947068 0.665771 1.123229 14 8 0 2.786085 -0.854206 -0.545885 15 6 0 4.097732 -1.366078 -0.188001 16 1 0 4.850677 -0.592696 -0.367627 17 1 0 4.102223 -1.675141 0.862211 18 1 0 4.212351 -2.217765 -0.866987 19 6 0 -3.610150 -1.786482 0.627881 20 1 0 -3.725437 -2.302597 -0.330394 21 1 0 -2.796706 -2.229666 1.211117 22 1 0 -4.547927 -1.751340 1.192402 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6645678 0.4222909 0.3633734 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 403.0328652283 Hartrees. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\Reactant\jjb215_fw_reactant_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000032 0.000007 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=907364. 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) = -0.224982695396 A.U. after 9 cycles NFock= 8 Conv=0.50D-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 0.000026781 0.000049427 0.000024926 2 1 -0.000043522 -0.000015221 -0.000016180 3 6 0.000015237 0.000019374 0.000004159 4 1 -0.000003520 -0.000044744 -0.000000918 5 6 -0.000027507 0.000000643 -0.000027371 6 1 0.000014132 0.000000374 0.000036598 7 6 -0.000005584 -0.000010954 -0.000040468 8 1 -0.000002836 0.000002643 0.000014289 9 6 0.000068519 -0.000054822 -0.000030446 10 8 -0.000017286 0.000025416 0.000005549 11 8 -0.000037258 0.000030888 -0.000000792 12 6 0.000018316 0.000028742 0.000038446 13 8 -0.000003817 -0.000009296 -0.000015403 14 8 0.000006006 -0.000020635 0.000002463 15 6 -0.000022289 0.000001724 0.000004804 16 1 0.000005585 -0.000002668 -0.000011341 17 1 0.000000764 0.000005200 -0.000000579 18 1 0.000007335 0.000001287 0.000001310 19 6 0.000008059 -0.000014030 0.000015710 20 1 -0.000007008 -0.000001284 -0.000001861 21 1 0.000000055 0.000004516 -0.000004998 22 1 -0.000000164 0.000003422 0.000002102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068519 RMS 0.000021551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000048647 RMS 0.000013653 Search for a local minimum. Step number 30 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 21 23 24 25 26 27 28 29 30 DE= -9.53D-08 DEPred=-6.43D-08 R= 1.48D+00 Trust test= 1.48D+00 RLast= 8.48D-03 DXMaxT set to 1.41D-01 ITU= 0 0 0 1 1 1 0 -1 0 0 -1 -1 0 -1 0 0 -1 1 0 1 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00049 0.00105 0.00144 0.00323 0.00991 Eigenvalues --- 0.01907 0.01981 0.02078 0.02087 0.02375 Eigenvalues --- 0.02706 0.03111 0.03751 0.05111 0.05994 Eigenvalues --- 0.10290 0.10366 0.10885 0.10928 0.14845 Eigenvalues --- 0.15534 0.15925 0.15995 0.16000 0.16003 Eigenvalues --- 0.16069 0.16086 0.16220 0.16562 0.21140 Eigenvalues --- 0.21826 0.22209 0.23964 0.24650 0.24879 Eigenvalues --- 0.25001 0.25212 0.25779 0.31772 0.33497 Eigenvalues --- 0.34021 0.34105 0.34120 0.34182 0.34236 Eigenvalues --- 0.34298 0.34326 0.34393 0.34831 0.35389 Eigenvalues --- 0.37858 0.39632 0.40002 0.43720 0.50049 Eigenvalues --- 0.58936 0.61026 0.84212 0.99973 1.02966 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-2.19376447D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.37945 -1.22449 -0.38149 0.20643 0.02009 Iteration 1 RMS(Cart)= 0.00416165 RMS(Int)= 0.00001545 Iteration 2 RMS(Cart)= 0.00001587 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 2.07254 -0.00005 0.00006 0.00000 0.00006 2.07260 R2 2.52712 -0.00002 -0.00004 -0.00001 -0.00004 2.52707 R3 2.79474 0.00000 -0.00001 -0.00002 -0.00003 2.79471 R4 2.08098 -0.00004 0.00005 0.00000 0.00004 2.08103 R5 2.77200 0.00001 -0.00003 -0.00001 -0.00004 2.77195 R6 2.08165 -0.00003 0.00008 0.00000 0.00007 2.08173 R7 2.52804 0.00000 0.00001 0.00001 0.00002 2.52806 R8 2.08053 0.00001 -0.00010 -0.00001 -0.00011 2.08042 R9 2.79612 -0.00002 0.00005 0.00001 0.00006 2.79619 R10 2.28510 0.00000 -0.00009 0.00000 -0.00010 2.28500 R11 2.60591 -0.00004 0.00020 0.00003 0.00023 2.60613 R12 2.74631 0.00001 -0.00010 0.00001 -0.00009 2.74622 R13 2.28881 0.00001 -0.00001 0.00000 -0.00001 2.28880 R14 2.60194 0.00001 -0.00008 0.00002 -0.00006 2.60188 R15 2.74532 0.00001 -0.00004 0.00002 -0.00002 2.74530 R16 2.06777 0.00000 0.00002 0.00001 0.00002 2.06779 R17 2.06878 0.00000 -0.00005 -0.00001 -0.00006 2.06872 R18 2.06969 0.00000 0.00004 0.00001 0.00005 2.06973 R19 2.06833 0.00000 0.00004 0.00002 0.00005 2.06838 R20 2.06860 0.00000 -0.00005 -0.00001 -0.00006 2.06853 R21 2.06953 0.00000 0.00002 0.00001 0.00003 2.06956 A1 2.12053 0.00001 0.00008 -0.00001 0.00008 2.12061 A2 1.98107 0.00001 -0.00003 -0.00002 -0.00005 1.98102 A3 2.18151 -0.00002 -0.00005 0.00002 -0.00003 2.18147 A4 2.08316 -0.00001 0.00014 -0.00003 0.00011 2.08327 A5 2.22156 0.00001 -0.00017 0.00003 -0.00014 2.22142 A6 1.97812 0.00000 0.00003 0.00000 0.00003 1.97815 A7 1.99731 -0.00001 0.00015 -0.00002 0.00013 1.99744 A8 2.17625 0.00000 -0.00007 0.00002 -0.00005 2.17620 A9 2.10924 0.00001 -0.00008 -0.00001 -0.00009 2.10915 A10 2.15909 0.00000 0.00005 0.00002 0.00007 2.15915 A11 2.10272 0.00001 -0.00012 0.00000 -0.00012 2.10260 A12 2.02124 -0.00001 0.00007 -0.00002 0.00005 2.02129 A13 2.26985 -0.00005 0.00035 0.00001 0.00035 2.27021 A14 1.88830 0.00003 -0.00027 -0.00001 -0.00028 1.88801 A15 2.12449 0.00002 -0.00008 0.00000 -0.00007 2.12442 A16 2.03359 -0.00001 -0.00002 0.00003 0.00001 2.03360 A17 2.25879 0.00000 -0.00009 0.00000 -0.00009 2.25870 A18 1.89793 0.00001 0.00000 0.00001 0.00001 1.89794 A19 2.12645 -0.00001 0.00009 -0.00001 0.00008 2.12653 A20 2.03350 -0.00001 0.00000 0.00001 0.00001 2.03350 A21 1.90901 0.00000 0.00028 0.00012 0.00040 1.90941 A22 1.91718 0.00000 -0.00020 -0.00014 -0.00034 1.91684 A23 1.78827 -0.00001 -0.00004 0.00002 -0.00002 1.78824 A24 1.93285 -0.00001 0.00009 -0.00001 0.00007 1.93292 A25 1.95610 0.00001 -0.00008 0.00001 -0.00007 1.95603 A26 1.95493 0.00001 -0.00005 0.00000 -0.00005 1.95489 A27 1.91257 0.00001 0.00040 0.00020 0.00059 1.91316 A28 1.91343 -0.00001 -0.00029 -0.00020 -0.00049 1.91294 A29 1.78853 0.00000 -0.00001 0.00004 0.00002 1.78855 A30 1.93247 0.00000 -0.00005 -0.00001 -0.00005 1.93242 A31 1.95654 0.00000 -0.00003 0.00000 -0.00004 1.95650 A32 1.95484 0.00000 -0.00001 -0.00001 -0.00003 1.95481 D1 -0.02613 0.00000 -0.00004 0.00008 0.00004 -0.02609 D2 3.08515 0.00000 0.00002 0.00008 0.00010 3.08525 D3 3.12992 0.00000 0.00004 0.00009 0.00013 3.13005 D4 -0.04199 0.00000 0.00010 0.00009 0.00019 -0.04180 D5 2.32464 0.00000 -0.00090 -0.00022 -0.00111 2.32352 D6 -0.78135 0.00001 -0.00078 -0.00019 -0.00097 -0.78232 D7 -0.83040 0.00000 -0.00097 -0.00023 -0.00120 -0.83159 D8 2.34680 0.00000 -0.00085 -0.00020 -0.00105 2.34575 D9 -2.32290 -0.00001 0.00044 -0.00024 0.00020 -2.32271 D10 0.84876 0.00000 0.00044 -0.00025 0.00020 0.84895 D11 0.78992 -0.00001 0.00050 -0.00024 0.00026 0.79017 D12 -2.32161 0.00000 0.00050 -0.00024 0.00026 -2.32135 D13 -0.05520 0.00001 -0.00026 0.00008 -0.00018 -0.05539 D14 3.10522 0.00000 -0.00023 0.00008 -0.00015 3.10507 D15 3.11827 0.00001 -0.00026 0.00008 -0.00018 3.11809 D16 -0.00449 0.00000 -0.00022 0.00007 -0.00015 -0.00464 D17 0.06773 0.00001 -0.00054 0.00052 -0.00001 0.06771 D18 -3.06876 0.00000 -0.00020 0.00048 0.00028 -3.06848 D19 -3.05647 0.00001 -0.00051 0.00052 0.00002 -3.05645 D20 0.09023 -0.00001 -0.00017 0.00048 0.00031 0.09054 D21 3.12927 0.00000 0.00035 0.00018 0.00053 3.12980 D22 0.01972 0.00000 0.00045 0.00020 0.00065 0.02036 D23 -1.06993 0.00001 0.00577 0.00325 0.00901 -1.06091 D24 1.05433 0.00001 0.00578 0.00323 0.00902 1.06334 D25 3.13300 0.00001 0.00563 0.00314 0.00878 -3.14141 D26 -3.13927 0.00001 0.00017 0.00011 0.00029 -3.13898 D27 0.00697 -0.00001 0.00048 0.00007 0.00055 0.00752 D28 -1.13667 0.00001 0.00389 0.00215 0.00604 -1.13063 D29 0.98816 0.00000 0.00405 0.00212 0.00617 0.99433 D30 3.06851 0.00000 0.00387 0.00207 0.00595 3.07446 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.017225 0.001800 NO RMS Displacement 0.004162 0.001200 NO Predicted change in Energy=-1.016450D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.233407 0.908469 0.309505 2 1 0 3.252596 1.191982 0.598958 3 6 0 1.361719 1.811023 -0.152929 4 1 0 1.664287 2.867577 -0.222642 5 6 0 -0.001341 1.563828 -0.635239 6 1 0 -0.243650 2.057378 -1.589819 7 6 0 -0.918227 0.836793 0.013164 8 1 0 -0.721332 0.306550 0.957663 9 6 0 1.955310 -0.535364 0.468064 10 8 0 1.009527 -1.095153 0.972269 11 8 0 3.027618 -1.238300 -0.039848 12 6 0 -2.282955 0.685457 -0.538255 13 8 0 -2.737916 1.087692 -1.586195 14 8 0 -3.047287 -0.023854 0.360861 15 6 0 -4.427600 -0.273976 -0.016831 16 1 0 -4.965640 0.676854 -0.078273 17 1 0 -4.460500 -0.800868 -0.975849 18 1 0 -4.788582 -0.898637 0.807231 19 6 0 2.949509 -2.687293 0.038953 20 1 0 2.876090 -2.994880 1.086816 21 1 0 2.083215 -3.039854 -0.529756 22 1 0 3.894719 -3.000330 -0.417079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096772 0.000000 3 C 1.337269 2.126960 0.000000 4 H 2.108360 2.450586 1.101232 0.000000 5 C 2.513193 3.499946 1.466855 2.155067 0.000000 6 H 3.326145 4.214664 2.168538 2.483107 1.101603 7 C 3.166348 4.226711 2.484929 3.293792 1.337792 8 H 3.084299 4.087147 2.799279 3.693665 2.153248 9 C 1.478896 2.164211 2.498703 3.484506 3.074471 10 O 2.439599 3.225168 3.136235 4.190436 3.267433 11 O 2.315477 2.522887 3.476546 4.330163 4.169053 12 C 4.600648 5.673812 3.833931 4.521280 2.446774 13 O 5.323520 6.377461 4.402780 4.940310 2.935961 14 O 5.362611 6.420551 4.803133 5.558756 3.576414 15 C 6.773012 7.843063 6.154833 6.857317 4.832362 16 H 7.213203 8.262167 6.428638 6.983984 5.073578 17 H 7.027258 8.120549 6.434082 7.178984 5.058843 18 H 7.267853 8.311113 6.788989 7.542182 5.573340 19 C 3.676343 3.931189 4.774175 5.707610 5.218628 20 H 4.031549 4.231971 5.189123 6.127932 5.659232 21 H 4.039327 4.533198 4.918695 5.930224 5.054739 22 H 4.308896 4.361208 5.443802 6.280523 6.004866 6 7 8 9 10 6 H 0.000000 7 C 2.124721 0.000000 8 H 3.127818 1.100910 0.000000 9 C 3.973993 3.216670 2.848323 0.000000 10 O 4.251259 2.892842 2.227298 1.209171 0.000000 11 O 4.895416 4.458532 4.175669 1.379107 2.262203 12 C 2.673334 1.479678 2.195452 4.523933 4.036420 13 O 2.676129 2.435605 3.338864 5.374074 5.035264 14 O 3.999632 2.322606 2.423923 5.029822 4.240193 15 C 5.041323 3.681087 3.875960 6.406637 5.587038 16 H 5.146630 4.051603 4.384568 7.047518 6.320305 17 H 5.131115 4.025888 4.352725 6.581641 5.814031 18 H 5.927923 4.315310 4.244717 6.762180 5.803785 19 C 5.946517 5.232516 4.825163 2.409017 2.677596 20 H 6.513254 5.498299 4.884421 2.698130 2.665735 21 H 5.702614 4.932728 4.612625 2.698976 2.681556 22 H 6.639415 6.170338 5.842371 3.258963 3.726167 11 12 13 14 15 11 O 0.000000 12 C 5.670223 0.000000 13 O 6.406466 1.211182 0.000000 14 O 6.208052 1.376857 2.263244 0.000000 15 C 7.517361 2.406636 2.678073 1.452748 0.000000 16 H 8.219577 2.721848 2.721281 2.088997 1.094230 17 H 7.559057 2.672518 2.628017 2.094687 1.094721 18 H 7.869300 3.255434 3.725482 1.999149 1.095256 19 C 1.453235 6.251983 7.017010 6.569558 7.762020 20 H 2.092345 6.542284 7.438377 6.666363 7.871801 21 H 2.092248 5.739464 6.433972 6.017599 7.092523 22 H 1.999730 7.194676 7.878491 7.593158 8.766653 16 17 18 19 20 16 H 0.000000 17 H 1.801241 0.000000 18 H 1.815939 1.815646 0.000000 19 C 8.601210 7.713407 7.979197 0.000000 20 H 8.736807 7.930563 7.951075 1.094541 0.000000 21 H 7.981485 6.930531 7.320787 1.094620 1.801105 22 H 9.599085 8.657918 9.017525 1.095162 1.816407 21 22 21 H 0.000000 22 H 1.815436 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 -2.087677 1.380683 -0.452729 2 1 0 -3.033533 1.850184 -0.749096 3 6 0 -0.984372 2.105639 -0.239544 4 1 0 -1.017888 3.196318 -0.387896 5 6 0 0.321557 1.621625 0.220829 6 1 0 0.768401 2.217644 1.032383 7 6 0 0.969414 0.571214 -0.295512 8 1 0 0.558700 -0.069057 -1.091358 9 6 0 -2.178964 -0.088019 -0.305370 10 8 0 -1.448958 -0.958717 -0.718975 11 8 0 -3.331805 -0.379436 0.393178 12 6 0 2.306688 0.191288 0.211243 13 8 0 2.946503 0.665490 1.123783 14 8 0 2.786411 -0.853622 -0.546229 15 6 0 4.097885 -1.365668 -0.188008 16 1 0 4.850416 -0.590277 -0.360648 17 1 0 4.099644 -1.681270 0.860232 18 1 0 4.215606 -2.213004 -0.871929 19 6 0 -3.609574 -1.786290 0.628757 20 1 0 -3.716379 -2.305158 -0.329046 21 1 0 -2.800052 -2.226556 1.219549 22 1 0 -4.551868 -1.751367 1.185750 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6644509 0.4222984 0.3634187 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 403.0340371351 Hartrees. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\Reactant\jjb215_fw_reactant_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000051 0.000027 -0.000033 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=907364. 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) = -0.224982874634 A.U. after 10 cycles NFock= 9 Conv=0.86D-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 0.000040505 0.000058286 0.000046557 2 1 -0.000057391 -0.000015817 -0.000021478 3 6 0.000013786 0.000043452 -0.000003324 4 1 -0.000004237 -0.000059589 0.000001423 5 6 -0.000058410 0.000000549 -0.000038597 6 1 0.000026047 -0.000000584 0.000054094 7 6 -0.000015990 -0.000006180 -0.000074114 8 1 -0.000000808 -0.000002002 0.000032635 9 6 0.000176044 -0.000094952 -0.000083578 10 8 -0.000061769 0.000029491 0.000025357 11 8 -0.000080830 0.000062861 0.000020814 12 6 0.000043926 0.000048404 0.000047858 13 8 -0.000012258 -0.000017047 -0.000020924 14 8 0.000003524 -0.000031964 0.000009863 15 6 -0.000036010 -0.000004349 0.000021151 16 1 0.000008087 -0.000001681 -0.000016888 17 1 0.000000439 0.000006539 -0.000007661 18 1 0.000014131 0.000005569 -0.000005317 19 6 0.000016632 -0.000034662 0.000019800 20 1 -0.000005710 0.000002023 -0.000001326 21 1 -0.000003928 0.000005931 -0.000009930 22 1 -0.000005781 0.000005721 0.000003585 ------------------------------------------------------------------- Cartesian Forces: Max 0.000176044 RMS 0.000040575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000096960 RMS 0.000023865 Search for a local minimum. Step number 31 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 21 23 24 25 26 27 28 29 30 31 DE= -1.79D-07 DEPred=-1.02D-07 R= 1.76D+00 Trust test= 1.76D+00 RLast= 1.89D-02 DXMaxT set to 1.41D-01 ITU= 0 0 0 0 1 1 1 0 -1 0 0 -1 -1 0 -1 0 0 -1 1 0 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00023 0.00093 0.00138 0.00329 0.00991 Eigenvalues --- 0.01907 0.01983 0.02080 0.02091 0.02419 Eigenvalues --- 0.02721 0.03113 0.03776 0.05136 0.05981 Eigenvalues --- 0.10299 0.10365 0.10874 0.10928 0.14940 Eigenvalues --- 0.15537 0.15931 0.15980 0.16000 0.16001 Eigenvalues --- 0.16058 0.16113 0.16234 0.16558 0.21109 Eigenvalues --- 0.21846 0.22182 0.24133 0.24699 0.24882 Eigenvalues --- 0.25004 0.25255 0.26031 0.32620 0.33231 Eigenvalues --- 0.33927 0.34075 0.34127 0.34156 0.34235 Eigenvalues --- 0.34286 0.34324 0.34414 0.34791 0.35654 Eigenvalues --- 0.37855 0.39496 0.39931 0.43142 0.50050 Eigenvalues --- 0.58890 0.72717 0.82823 1.00053 1.12344 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-5.41990433D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.22999 -0.32454 -1.48722 0.37521 0.20655 Iteration 1 RMS(Cart)= 0.00855213 RMS(Int)= 0.00006811 Iteration 2 RMS(Cart)= 0.00006994 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07260 -0.00006 0.00002 -0.00002 0.00000 2.07260 R2 2.52707 0.00000 -0.00008 0.00003 -0.00004 2.52703 R3 2.79471 0.00001 -0.00002 0.00001 -0.00001 2.79470 R4 2.08103 -0.00006 0.00001 -0.00002 -0.00001 2.08102 R5 2.77195 0.00003 -0.00004 0.00003 -0.00001 2.77194 R6 2.08173 -0.00005 0.00007 -0.00002 0.00005 2.08178 R7 2.52806 -0.00001 0.00002 0.00000 0.00002 2.52808 R8 2.08042 0.00003 -0.00015 0.00001 -0.00014 2.08028 R9 2.79619 -0.00003 0.00008 -0.00001 0.00007 2.79625 R10 2.28500 0.00005 -0.00015 0.00000 -0.00014 2.28486 R11 2.60613 -0.00010 0.00030 -0.00001 0.00029 2.60642 R12 2.74622 0.00002 -0.00012 -0.00002 -0.00014 2.74607 R13 2.28880 0.00002 -0.00001 0.00000 -0.00001 2.28879 R14 2.60188 0.00002 -0.00008 -0.00001 -0.00009 2.60179 R15 2.74530 0.00001 -0.00002 -0.00001 -0.00003 2.74527 R16 2.06779 0.00000 0.00003 0.00001 0.00004 2.06783 R17 2.06872 0.00000 -0.00009 -0.00002 -0.00011 2.06861 R18 2.06973 -0.00001 0.00007 -0.00001 0.00006 2.06979 R19 2.06838 0.00000 0.00008 0.00003 0.00010 2.06849 R20 2.06853 0.00001 -0.00009 -0.00002 -0.00011 2.06842 R21 2.06956 -0.00001 0.00004 -0.00001 0.00003 2.06959 A1 2.12061 0.00001 0.00016 -0.00001 0.00014 2.12075 A2 1.98102 0.00001 -0.00005 0.00000 -0.00004 1.98098 A3 2.18147 -0.00002 -0.00011 0.00001 -0.00010 2.18137 A4 2.08327 -0.00002 0.00017 -0.00001 0.00016 2.08343 A5 2.22142 0.00001 -0.00021 0.00001 -0.00020 2.22121 A6 1.97815 0.00000 0.00004 0.00001 0.00005 1.97820 A7 1.99744 -0.00002 0.00017 -0.00002 0.00015 1.99759 A8 2.17620 0.00000 -0.00009 -0.00001 -0.00009 2.17611 A9 2.10915 0.00002 -0.00008 0.00002 -0.00006 2.10909 A10 2.15915 -0.00001 0.00008 -0.00001 0.00008 2.15923 A11 2.10260 0.00002 -0.00016 0.00002 -0.00014 2.10246 A12 2.02129 -0.00001 0.00007 -0.00001 0.00006 2.02135 A13 2.27021 -0.00010 0.00045 0.00000 0.00045 2.27065 A14 1.88801 0.00006 -0.00038 0.00000 -0.00038 1.88763 A15 2.12442 0.00003 -0.00007 0.00000 -0.00008 2.12435 A16 2.03360 -0.00001 0.00000 -0.00003 -0.00003 2.03357 A17 2.25870 0.00001 -0.00015 0.00001 -0.00014 2.25856 A18 1.89794 0.00001 0.00004 0.00001 0.00005 1.89798 A19 2.12653 -0.00002 0.00010 -0.00001 0.00009 2.12662 A20 2.03350 -0.00002 -0.00002 -0.00005 -0.00007 2.03344 A21 1.90941 0.00000 0.00059 0.00020 0.00079 1.91020 A22 1.91684 0.00000 -0.00048 -0.00021 -0.00069 1.91615 A23 1.78824 -0.00001 -0.00007 -0.00004 -0.00011 1.78814 A24 1.93292 -0.00001 0.00008 -0.00001 0.00008 1.93299 A25 1.95603 0.00002 -0.00007 0.00004 -0.00003 1.95600 A26 1.95489 0.00001 -0.00006 0.00001 -0.00005 1.95484 A27 1.91316 0.00000 0.00087 0.00031 0.00118 1.91434 A28 1.91294 -0.00001 -0.00070 -0.00033 -0.00102 1.91192 A29 1.78855 0.00000 0.00000 -0.00001 0.00000 1.78855 A30 1.93242 0.00001 -0.00009 0.00001 -0.00008 1.93234 A31 1.95650 0.00001 -0.00004 0.00001 -0.00003 1.95648 A32 1.95481 0.00000 -0.00004 0.00000 -0.00004 1.95477 D1 -0.02609 0.00000 -0.00002 -0.00001 -0.00002 -0.02611 D2 3.08525 0.00000 -0.00007 0.00001 -0.00006 3.08519 D3 3.13005 0.00000 0.00022 -0.00005 0.00017 3.13022 D4 -0.04180 0.00000 0.00017 -0.00003 0.00014 -0.04166 D5 2.32352 0.00000 -0.00112 0.00033 -0.00079 2.32273 D6 -0.78232 0.00001 -0.00085 0.00041 -0.00044 -0.78275 D7 -0.83159 0.00001 -0.00134 0.00037 -0.00097 -0.83257 D8 2.34575 0.00001 -0.00107 0.00045 -0.00062 2.34513 D9 -2.32271 -0.00001 0.00064 -0.00014 0.00050 -2.32220 D10 0.84895 0.00000 0.00064 -0.00010 0.00054 0.84949 D11 0.79017 -0.00001 0.00059 -0.00012 0.00047 0.79064 D12 -2.32135 0.00000 0.00059 -0.00009 0.00051 -2.32085 D13 -0.05539 0.00001 -0.00026 -0.00001 -0.00028 -0.05566 D14 3.10507 0.00000 -0.00024 0.00003 -0.00021 3.10486 D15 3.11809 0.00001 -0.00026 0.00002 -0.00024 3.11785 D16 -0.00464 0.00001 -0.00024 0.00007 -0.00017 -0.00481 D17 0.06771 0.00002 0.00045 -0.00049 -0.00004 0.06768 D18 -3.06848 -0.00001 0.00081 -0.00040 0.00041 -3.06808 D19 -3.05645 0.00001 0.00047 -0.00044 0.00003 -3.05642 D20 0.09054 -0.00001 0.00083 -0.00036 0.00047 0.09101 D21 3.12980 0.00000 0.00074 0.00027 0.00101 3.13080 D22 0.02036 0.00000 0.00097 0.00034 0.00131 0.02168 D23 -1.06091 0.00001 0.01307 0.00522 0.01829 -1.04262 D24 1.06334 0.00001 0.01307 0.00523 0.01830 1.08164 D25 -3.14141 0.00000 0.01271 0.00508 0.01779 -3.12362 D26 -3.13898 0.00001 0.00044 0.00015 0.00059 -3.13839 D27 0.00752 -0.00001 0.00077 0.00022 0.00099 0.00851 D28 -1.13063 0.00001 0.00879 0.00336 0.01215 -1.11848 D29 0.99433 0.00000 0.00896 0.00335 0.01231 1.00664 D30 3.07446 0.00000 0.00864 0.00325 0.01189 3.08635 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.035866 0.001800 NO RMS Displacement 0.008554 0.001200 NO Predicted change in Energy=-1.774462D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.233391 0.908487 0.309840 2 1 0 3.252621 1.191881 0.599267 3 6 0 1.361652 1.811005 -0.152504 4 1 0 1.664010 2.867611 -0.222255 5 6 0 -0.001370 1.563469 -0.634732 6 1 0 -0.243852 2.056493 -1.589571 7 6 0 -0.918154 0.836676 0.014108 8 1 0 -0.721181 0.306768 0.958690 9 6 0 1.955294 -0.535373 0.468108 10 8 0 1.010177 -1.095699 0.972782 11 8 0 3.027652 -1.237842 -0.040755 12 6 0 -2.282944 0.685221 -0.537217 13 8 0 -2.737781 1.087204 -1.585302 14 8 0 -3.047452 -0.023240 0.362343 15 6 0 -4.427567 -0.273919 -0.015643 16 1 0 -4.963283 0.677276 -0.090604 17 1 0 -4.458937 -0.812840 -0.967938 18 1 0 -4.792319 -0.887318 0.815230 19 6 0 2.949385 -2.686847 0.036249 20 1 0 2.857110 -2.996022 1.082210 21 1 0 2.093709 -3.038935 -0.548486 22 1 0 3.902808 -2.998962 -0.403050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096773 0.000000 3 C 1.337247 2.127026 0.000000 4 H 2.108432 2.450848 1.101227 0.000000 5 C 2.513040 3.499899 1.466849 2.155090 0.000000 6 H 3.326020 4.214723 2.168656 2.483426 1.101629 7 C 3.166204 4.226576 2.484872 3.293651 1.337802 8 H 3.084245 4.087018 2.799227 3.693465 2.153235 9 C 1.478890 2.164178 2.498611 3.484500 3.074073 10 O 2.439776 3.225072 3.136675 4.190875 3.267798 11 O 2.315275 2.522656 3.476135 4.329804 4.168348 12 C 4.600503 5.673692 3.833858 4.521114 2.446714 13 O 5.323161 6.377164 4.402516 4.939991 2.935704 14 O 5.362664 6.420558 4.803094 5.558475 3.576370 15 C 6.772915 7.842957 6.154730 6.857056 4.832235 16 H 7.211514 8.260861 6.426039 6.981111 5.069714 17 H 7.027299 8.120540 6.436517 7.182774 5.062389 18 H 7.269177 8.312086 6.788874 7.540560 5.573324 19 C 3.676129 3.931090 4.773594 5.707102 5.217505 20 H 4.028743 4.234169 5.183476 6.124320 5.648695 21 H 4.042075 4.534337 4.920836 5.931134 5.057560 22 H 4.308518 4.357814 5.445735 6.281845 6.009331 6 7 8 9 10 6 H 0.000000 7 C 2.124716 0.000000 8 H 3.127780 1.100834 0.000000 9 C 3.973418 3.216417 2.848402 0.000000 10 O 4.251417 2.893370 2.228164 1.209094 0.000000 11 O 4.894304 4.458253 4.175939 1.379259 2.262227 12 C 2.673150 1.479712 2.195465 4.523625 4.036881 13 O 2.675671 2.435553 3.338810 5.373472 5.035479 14 O 3.999428 2.322635 2.424060 5.030003 4.241126 15 C 5.040986 3.681072 3.876057 6.406504 5.587608 16 H 5.140250 4.049623 4.385627 7.046232 6.321112 17 H 5.136773 4.027712 4.351579 6.578874 5.810130 18 H 5.927701 4.315450 4.245066 6.765696 5.808373 19 C 5.944689 5.231975 4.825525 2.409058 2.677569 20 H 6.502483 5.484800 4.871124 2.691689 2.652238 21 H 5.701879 4.940464 4.624815 2.705632 2.695267 22 H 6.645318 6.174772 5.844952 3.258988 3.725942 11 12 13 14 15 11 O 0.000000 12 C 5.669839 0.000000 13 O 6.405598 1.211177 0.000000 14 O 6.208432 1.376807 2.263251 0.000000 15 C 7.517318 2.406533 2.678034 1.452733 0.000000 16 H 8.217372 2.717305 2.712015 2.089568 1.094250 17 H 7.555747 2.676687 2.636984 2.094137 1.094662 18 H 7.874485 3.255604 3.725912 1.999074 1.095287 19 C 1.453158 6.251157 7.015465 6.569870 7.761723 20 H 2.093163 6.526427 7.422342 6.649774 7.853767 21 H 2.091405 5.746699 6.437647 6.029557 7.103258 22 H 1.999675 7.201022 7.886184 7.599135 8.773317 16 17 18 19 20 16 H 0.000000 17 H 1.801257 0.000000 18 H 1.815963 1.815593 0.000000 19 C 8.599055 7.707369 7.986181 0.000000 20 H 8.719356 7.905311 7.939249 1.094595 0.000000 21 H 7.988806 6.933153 7.342108 1.094561 1.801054 22 H 9.603120 8.661236 9.030419 1.095178 1.816450 21 22 21 H 0.000000 22 H 1.815376 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 -2.087665 1.380521 -0.453086 2 1 0 -3.033553 1.849884 -0.749573 3 6 0 -0.984510 2.105503 -0.239357 4 1 0 -1.017916 3.196230 -0.387341 5 6 0 0.321203 1.621199 0.221306 6 1 0 0.767744 2.216522 1.033573 7 6 0 0.969309 0.571224 -0.295632 8 1 0 0.558965 -0.068522 -1.091985 9 6 0 -2.178766 -0.088210 -0.305959 10 8 0 -1.449306 -0.959096 -0.719908 11 8 0 -3.331651 -0.379386 0.392918 12 6 0 2.306485 0.191176 0.211394 13 8 0 2.945747 0.664990 1.124517 14 8 0 2.786955 -0.852739 -0.546886 15 6 0 4.098084 -1.365131 -0.187959 16 1 0 4.849746 -0.585942 -0.346870 17 1 0 4.094512 -1.693418 0.856311 18 1 0 4.221817 -2.203878 -0.881390 19 6 0 -3.608967 -1.786052 0.629678 20 1 0 -3.697334 -2.310527 -0.327011 21 1 0 -2.808141 -2.220059 1.236621 22 1 0 -4.560836 -1.751829 1.170222 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6644775 0.4222991 0.3634670 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 403.0371325358 Hartrees. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\Reactant\jjb215_fw_reactant_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000101 0.000065 -0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=907364. 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) = -0.224983194492 A.U. after 10 cycles NFock= 9 Conv=0.86D-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 0.000034725 0.000056073 0.000064066 2 1 -0.000061317 -0.000009343 -0.000020143 3 6 0.000005849 0.000054400 -0.000021731 4 1 -0.000002082 -0.000063276 0.000004584 5 6 -0.000080811 0.000005758 -0.000036006 6 1 0.000037589 0.000000890 0.000068022 7 6 -0.000028520 -0.000000649 -0.000112902 8 1 0.000001515 -0.000008749 0.000056549 9 6 0.000328711 -0.000118990 -0.000153213 10 8 -0.000130700 0.000023523 0.000057153 11 8 -0.000143832 0.000106583 0.000050493 12 6 0.000083866 0.000076566 0.000050924 13 8 -0.000025113 -0.000025146 -0.000030514 14 8 -0.000001534 -0.000045708 0.000018765 15 6 -0.000054490 -0.000016621 0.000050277 16 1 0.000009078 0.000001017 -0.000022797 17 1 0.000000403 0.000006292 -0.000018439 18 1 0.000015974 0.000009663 -0.000014608 19 6 0.000034315 -0.000069047 0.000021334 20 1 -0.000002926 0.000006478 0.000000670 21 1 -0.000009394 0.000008253 -0.000017390 22 1 -0.000011307 0.000002034 0.000004907 ------------------------------------------------------------------- Cartesian Forces: Max 0.000328711 RMS 0.000065901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000154652 RMS 0.000037368 Search for a local minimum. Step number 32 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 21 23 22 24 25 26 27 28 29 30 31 32 DE= -3.20D-07 DEPred=-1.77D-07 R= 1.80D+00 Trust test= 1.80D+00 RLast= 3.79D-02 DXMaxT set to 1.41D-01 ITU= 0 0 0 0 0 1 1 1 0 -1 0 0 -1 -1 0 -1 0 0 -1 1 ITU= 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00012 0.00087 0.00120 0.00311 0.00991 Eigenvalues --- 0.01904 0.01981 0.02081 0.02091 0.02388 Eigenvalues --- 0.02696 0.03115 0.03815 0.05114 0.05931 Eigenvalues --- 0.10300 0.10381 0.10862 0.10928 0.14726 Eigenvalues --- 0.15547 0.15928 0.15954 0.16000 0.16003 Eigenvalues --- 0.16056 0.16137 0.16246 0.16469 0.21085 Eigenvalues --- 0.21849 0.22143 0.23996 0.24877 0.24998 Eigenvalues --- 0.25104 0.25584 0.26515 0.32413 0.32942 Eigenvalues --- 0.33836 0.34060 0.34125 0.34148 0.34232 Eigenvalues --- 0.34285 0.34324 0.34403 0.34738 0.35841 Eigenvalues --- 0.37784 0.38793 0.39957 0.42436 0.50037 Eigenvalues --- 0.58818 0.70516 0.83435 0.99978 1.24845 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-1.21377945D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.99675 -1.77097 -2.32174 1.90668 0.18927 Iteration 1 RMS(Cart)= 0.01811616 RMS(Int)= 0.00031177 Iteration 2 RMS(Cart)= 0.00032074 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07260 -0.00006 -0.00017 0.00009 -0.00008 2.07252 R2 2.52703 0.00002 -0.00008 0.00002 -0.00006 2.52697 R3 2.79470 0.00002 0.00002 -0.00005 -0.00003 2.79467 R4 2.08102 -0.00006 -0.00015 0.00006 -0.00008 2.08093 R5 2.77194 0.00004 0.00002 -0.00004 -0.00002 2.77193 R6 2.08178 -0.00007 -0.00006 0.00003 -0.00003 2.08175 R7 2.52808 -0.00001 0.00002 -0.00001 0.00001 2.52809 R8 2.08028 0.00005 -0.00016 0.00003 -0.00013 2.08015 R9 2.79625 -0.00004 0.00002 0.00002 0.00004 2.79629 R10 2.28486 0.00012 -0.00017 0.00005 -0.00012 2.28473 R11 2.60642 -0.00015 0.00023 0.00003 0.00027 2.60669 R12 2.74607 0.00005 -0.00015 0.00005 -0.00010 2.74597 R13 2.28879 0.00003 0.00001 0.00000 0.00001 2.28880 R14 2.60179 0.00005 -0.00009 0.00005 -0.00004 2.60175 R15 2.74527 0.00003 0.00000 0.00003 0.00004 2.74530 R16 2.06783 0.00000 0.00005 0.00004 0.00008 2.06791 R17 2.06861 0.00001 -0.00016 0.00000 -0.00017 2.06844 R18 2.06979 -0.00002 0.00006 -0.00001 0.00005 2.06984 R19 2.06849 0.00000 0.00015 0.00005 0.00021 2.06869 R20 2.06842 0.00001 -0.00016 -0.00002 -0.00018 2.06824 R21 2.06959 -0.00001 0.00003 0.00000 0.00003 2.06962 A1 2.12075 0.00000 0.00027 -0.00017 0.00011 2.12086 A2 1.98098 0.00002 -0.00003 -0.00002 -0.00005 1.98093 A3 2.18137 -0.00002 -0.00025 0.00018 -0.00006 2.18131 A4 2.08343 -0.00003 0.00015 -0.00012 0.00003 2.08346 A5 2.22121 0.00003 -0.00022 0.00016 -0.00006 2.22115 A6 1.97820 0.00000 0.00007 -0.00005 0.00002 1.97822 A7 1.99759 -0.00004 0.00008 -0.00004 0.00004 1.99763 A8 2.17611 0.00001 -0.00012 0.00010 -0.00002 2.17609 A9 2.10909 0.00003 0.00004 -0.00006 -0.00002 2.10907 A10 2.15923 -0.00002 0.00008 0.00001 0.00009 2.15932 A11 2.10246 0.00004 -0.00011 0.00001 -0.00010 2.10236 A12 2.02135 -0.00002 0.00003 -0.00002 0.00001 2.02137 A13 2.27065 -0.00015 0.00029 0.00007 0.00035 2.27100 A14 1.88763 0.00011 -0.00034 0.00000 -0.00034 1.88729 A15 2.12435 0.00004 0.00004 -0.00007 -0.00003 2.12431 A16 2.03357 0.00000 -0.00006 0.00011 0.00005 2.03362 A17 2.25856 0.00002 -0.00018 0.00005 -0.00013 2.25843 A18 1.89798 0.00001 0.00013 -0.00003 0.00010 1.89808 A19 2.12662 -0.00003 0.00005 -0.00002 0.00003 2.12665 A20 2.03344 -0.00001 -0.00017 0.00006 -0.00011 2.03332 A21 1.91020 -0.00001 0.00124 0.00032 0.00156 1.91176 A22 1.91615 -0.00001 -0.00115 -0.00031 -0.00147 1.91468 A23 1.78814 0.00000 -0.00019 0.00006 -0.00014 1.78800 A24 1.93299 -0.00002 0.00000 -0.00002 -0.00002 1.93298 A25 1.95600 0.00002 0.00010 -0.00001 0.00009 1.95609 A26 1.95484 0.00001 0.00000 -0.00003 -0.00003 1.95481 A27 1.91434 0.00000 0.00186 0.00046 0.00232 1.91666 A28 1.91192 -0.00002 -0.00172 -0.00053 -0.00225 1.90967 A29 1.78855 0.00001 -0.00001 0.00011 0.00010 1.78864 A30 1.93234 0.00001 -0.00009 0.00003 -0.00007 1.93228 A31 1.95648 0.00001 0.00003 -0.00003 0.00000 1.95647 A32 1.95477 0.00000 -0.00005 -0.00004 -0.00009 1.95468 D1 -0.02611 0.00000 0.00000 0.00004 0.00004 -0.02608 D2 3.08519 0.00001 -0.00014 0.00002 -0.00012 3.08507 D3 3.13022 0.00000 0.00023 0.00013 0.00036 3.13059 D4 -0.04166 0.00000 0.00010 0.00011 0.00021 -0.04145 D5 2.32273 0.00001 -0.00103 0.00175 0.00072 2.32346 D6 -0.78275 0.00000 -0.00044 0.00191 0.00147 -0.78129 D7 -0.83257 0.00001 -0.00125 0.00167 0.00042 -0.83215 D8 2.34513 0.00001 -0.00066 0.00183 0.00116 2.34630 D9 -2.32220 -0.00001 0.00071 -0.00046 0.00025 -2.32196 D10 0.84949 -0.00001 0.00083 -0.00050 0.00033 0.84982 D11 0.79064 -0.00001 0.00058 -0.00048 0.00010 0.79074 D12 -2.32085 -0.00001 0.00070 -0.00052 0.00018 -2.32067 D13 -0.05566 0.00001 -0.00013 0.00009 -0.00004 -0.05570 D14 3.10486 0.00001 -0.00016 0.00007 -0.00009 3.10478 D15 3.11785 0.00002 0.00000 0.00004 0.00005 3.11789 D16 -0.00481 0.00001 -0.00003 0.00003 0.00000 -0.00481 D17 0.06768 0.00002 0.00172 0.00006 0.00178 0.06946 D18 -3.06808 -0.00001 0.00203 0.00018 0.00222 -3.06586 D19 -3.05642 0.00001 0.00169 0.00005 0.00173 -3.05469 D20 0.09101 -0.00002 0.00200 0.00017 0.00218 0.09319 D21 3.13080 0.00000 0.00156 0.00040 0.00196 3.13276 D22 0.02168 0.00000 0.00208 0.00054 0.00262 0.02429 D23 -1.04262 0.00001 0.02970 0.00811 0.03781 -1.00481 D24 1.08164 0.00001 0.02967 0.00810 0.03777 1.11941 D25 -3.12362 0.00000 0.02883 0.00787 0.03670 -3.08691 D26 -3.13839 0.00001 0.00101 0.00025 0.00126 -3.13713 D27 0.00851 -0.00002 0.00130 0.00037 0.00166 0.01018 D28 -1.11848 0.00002 0.01983 0.00510 0.02493 -1.09355 D29 1.00664 -0.00001 0.01989 0.00508 0.02497 1.03161 D30 3.08635 0.00000 0.01926 0.00494 0.02420 3.11055 Item Value Threshold Converged? Maximum Force 0.000155 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.074688 0.001800 NO RMS Displacement 0.018132 0.001200 NO Predicted change in Energy=-9.144393D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.233338 0.908209 0.309675 2 1 0 3.252664 1.191471 0.598735 3 6 0 1.361203 1.810856 -0.151573 4 1 0 1.663302 2.867521 -0.220841 5 6 0 -0.001979 1.563294 -0.633310 6 1 0 -0.245018 2.056713 -1.587786 7 6 0 -0.918347 0.836076 0.015652 8 1 0 -0.720948 0.305792 0.959856 9 6 0 1.955628 -0.535839 0.466743 10 8 0 1.010849 -1.097181 0.970767 11 8 0 3.028966 -1.237254 -0.041890 12 6 0 -2.283373 0.684775 -0.535188 13 8 0 -2.738086 1.085884 -1.583666 14 8 0 -3.048331 -0.021697 0.365519 15 6 0 -4.428226 -0.273196 -0.012803 16 1 0 -4.958763 0.678367 -0.115447 17 1 0 -4.456892 -0.836372 -0.950940 18 1 0 -4.800686 -0.863176 0.831535 19 6 0 2.950542 -2.686383 0.031533 20 1 0 2.817587 -2.998589 1.072316 21 1 0 2.118837 -3.037547 -0.587176 22 1 0 3.920701 -2.996630 -0.370942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096731 0.000000 3 C 1.337214 2.127023 0.000000 4 H 2.108386 2.450902 1.101183 0.000000 5 C 2.512966 3.499842 1.466841 2.155064 0.000000 6 H 3.325909 4.214653 2.168663 2.483472 1.101615 7 C 3.166192 4.226538 2.484855 3.293571 1.337807 8 H 3.084388 4.087105 2.799257 3.693392 2.153231 9 C 1.478874 2.164099 2.498526 3.484406 3.073874 10 O 2.439900 3.225224 3.136729 4.191000 3.267569 11 O 2.315088 2.521734 3.476267 4.329692 4.168869 12 C 4.600478 5.673644 3.833817 4.521000 2.446668 13 O 5.322722 6.376763 4.402345 4.940014 2.935537 14 O 5.363196 6.420958 4.803084 5.557957 3.576327 15 C 6.773193 7.843169 6.154674 6.856683 4.832120 16 H 7.208320 8.258382 6.420732 6.975331 5.061717 17 H 7.027937 8.121016 6.441819 7.190872 5.070063 18 H 7.272389 8.314579 6.788653 7.537157 5.573250 19 C 3.675981 3.930743 4.773330 5.706708 5.217197 20 H 4.023188 4.239125 5.172013 6.116852 5.627601 21 H 4.048017 4.536137 4.926537 5.933931 5.066332 22 H 4.307923 4.350486 5.450786 6.285431 6.020728 6 7 8 9 10 6 H 0.000000 7 C 2.124698 0.000000 8 H 3.127732 1.100767 0.000000 9 C 3.973067 3.216421 2.848782 0.000000 10 O 4.250935 2.893358 2.228806 1.209029 0.000000 11 O 4.894791 4.459067 4.176881 1.379400 2.262275 12 C 2.673026 1.479735 2.195440 4.523593 4.036728 13 O 2.675427 2.435503 3.338696 5.372626 5.034423 14 O 3.999219 2.322717 2.424293 5.031321 4.242633 15 C 5.040662 3.681107 3.876235 6.407225 5.588372 16 H 5.127086 4.045618 4.387957 7.044291 6.322080 17 H 5.149310 4.031462 4.348903 6.574234 5.801481 18 H 5.927307 4.315748 4.245847 6.774068 5.817911 19 C 5.943968 5.232233 4.826461 2.409170 2.677709 20 H 6.481650 5.456959 4.842811 2.678588 2.624875 21 H 5.704429 4.959116 4.651408 2.719545 2.723939 22 H 6.661096 6.185100 5.849950 3.258638 3.724960 11 12 13 14 15 11 O 0.000000 12 C 5.670845 0.000000 13 O 6.405695 1.211180 0.000000 14 O 6.211046 1.376785 2.263252 0.000000 15 C 7.519306 2.406447 2.677925 1.452752 0.000000 16 H 8.214549 2.708123 2.693166 2.090734 1.094293 17 H 7.551500 2.685316 2.655128 2.093037 1.094573 18 H 7.887094 3.255909 3.726439 1.999001 1.095312 19 C 1.453106 6.251379 7.014224 6.572562 7.763482 20 H 2.094861 6.493924 7.389362 6.615924 7.817101 21 H 2.089672 5.765227 6.448672 6.058267 7.129907 22 H 1.999718 7.215972 7.904243 7.613147 8.789194 16 17 18 19 20 16 H 0.000000 17 H 1.801209 0.000000 18 H 1.816072 1.815524 0.000000 19 C 8.596525 7.697913 8.002850 0.000000 20 H 8.683456 7.854095 7.915558 1.094705 0.000000 21 H 8.007681 6.943897 7.390563 1.094464 1.801024 22 H 9.613311 8.671054 9.058707 1.095194 1.816551 21 22 21 H 0.000000 22 H 1.815254 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 -2.087515 1.380318 -0.453354 2 1 0 -3.033344 1.849670 -0.749892 3 6 0 -0.984383 2.105178 -0.239304 4 1 0 -1.017677 3.195900 -0.387023 5 6 0 0.321150 1.620651 0.221606 6 1 0 0.767493 2.215641 1.034207 7 6 0 0.969388 0.570864 -0.295563 8 1 0 0.559371 -0.068564 -1.092246 9 6 0 -2.178730 -0.088381 -0.306136 10 8 0 -1.449252 -0.959561 -0.719242 11 8 0 -3.332849 -0.379100 0.391170 12 6 0 2.306442 0.190719 0.211775 13 8 0 2.944560 0.663288 1.126347 14 8 0 2.788552 -0.851006 -0.548432 15 6 0 4.099115 -1.364037 -0.188278 16 1 0 4.848554 -0.577418 -0.318851 17 1 0 4.084965 -1.718168 0.847329 18 1 0 4.235300 -2.184715 -0.900774 19 6 0 -3.609592 -1.785442 0.630195 20 1 0 -3.657967 -2.321406 -0.323105 21 1 0 -2.828774 -2.206018 1.271514 22 1 0 -4.581265 -1.753106 1.134432 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6652032 0.4221539 0.3634342 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 403.0315304089 Hartrees. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\Reactant\jjb215_fw_reactant_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000225 0.000166 -0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=907364. 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) = -0.224983940682 A.U. after 10 cycles NFock= 9 Conv=0.88D-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 0.000030697 0.000023514 0.000072623 2 1 -0.000041104 0.000004843 -0.000010014 3 6 -0.000015858 0.000065570 -0.000044866 4 1 0.000001198 -0.000039780 0.000008922 5 6 -0.000093618 0.000006212 -0.000021197 6 1 0.000039507 0.000002690 0.000060132 7 6 -0.000043621 0.000014147 -0.000129628 8 1 0.000009178 -0.000018942 0.000074056 9 6 0.000460227 -0.000135768 -0.000209475 10 8 -0.000194884 0.000006686 0.000086748 11 8 -0.000207563 0.000136944 0.000081234 12 6 0.000104595 0.000079616 0.000030303 13 8 -0.000034479 -0.000026611 -0.000023391 14 8 -0.000012945 -0.000049135 0.000019213 15 6 -0.000051454 -0.000022769 0.000076939 16 1 0.000007394 0.000005735 -0.000022883 17 1 0.000002523 0.000001364 -0.000026874 18 1 0.000017788 0.000014910 -0.000025938 19 6 0.000052147 -0.000093761 0.000015917 20 1 0.000003015 0.000013171 0.000006322 21 1 -0.000013401 0.000013040 -0.000025873 22 1 -0.000019344 -0.000001674 0.000007730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000460227 RMS 0.000086415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000209965 RMS 0.000048322 Search for a local minimum. Step number 33 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 21 23 22 24 25 26 27 28 29 30 31 32 33 DE= -7.46D-07 DEPred=-9.14D-08 R= 8.16D+00 Trust test= 8.16D+00 RLast= 7.80D-02 DXMaxT set to 1.41D-01 ITU= 0 0 0 0 0 0 1 1 1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 1 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00006 0.00081 0.00118 0.00311 0.00991 Eigenvalues --- 0.01906 0.01979 0.02083 0.02093 0.02401 Eigenvalues --- 0.02685 0.03094 0.03879 0.05123 0.05870 Eigenvalues --- 0.10293 0.10357 0.10850 0.10928 0.14840 Eigenvalues --- 0.15551 0.15852 0.15938 0.16000 0.16004 Eigenvalues --- 0.16055 0.16151 0.16293 0.16359 0.21070 Eigenvalues --- 0.21851 0.22068 0.23772 0.24871 0.24992 Eigenvalues --- 0.25116 0.25557 0.26401 0.30650 0.33137 Eigenvalues --- 0.33769 0.34065 0.34132 0.34143 0.34231 Eigenvalues --- 0.34288 0.34323 0.34405 0.34700 0.36051 Eigenvalues --- 0.37244 0.38268 0.39962 0.41642 0.50110 Eigenvalues --- 0.58527 0.66980 0.84191 1.00028 1.32366 Eigenvalue 1 is 6.20D-05 Eigenvector: D23 D24 D25 D29 D28 1 0.48470 0.48419 0.47079 0.32171 0.32093 D30 D22 A28 A27 D21 1 0.31178 0.03230 -0.02928 0.02913 0.02463 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-2.10490442D-07. DidBck=F Rises=F RFO-DIIS coefs: 3.50889 -4.47642 -0.10820 4.17860 -2.10287 Iteration 1 RMS(Cart)= 0.02653453 RMS(Int)= 0.00069358 Iteration 2 RMS(Cart)= 0.00071508 RMS(Int)= 0.00000053 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07252 -0.00004 -0.00017 0.00003 -0.00013 2.07239 R2 2.52697 0.00008 0.00000 0.00006 0.00006 2.52703 R3 2.79467 0.00004 -0.00003 0.00001 -0.00002 2.79465 R4 2.08093 -0.00004 -0.00016 0.00003 -0.00014 2.08080 R5 2.77193 0.00005 0.00002 0.00003 0.00006 2.77198 R6 2.08175 -0.00006 -0.00016 0.00002 -0.00015 2.08160 R7 2.52809 -0.00001 -0.00003 0.00002 -0.00001 2.52808 R8 2.08015 0.00007 0.00005 0.00004 0.00009 2.08024 R9 2.79629 -0.00004 -0.00004 -0.00004 -0.00008 2.79622 R10 2.28473 0.00019 0.00005 0.00004 0.00009 2.28482 R11 2.60669 -0.00021 -0.00001 -0.00016 -0.00016 2.60653 R12 2.74597 0.00007 0.00008 -0.00001 0.00007 2.74604 R13 2.28880 0.00002 0.00003 -0.00001 0.00002 2.28881 R14 2.60175 0.00006 0.00010 -0.00002 0.00007 2.60182 R15 2.74530 0.00002 0.00014 -0.00009 0.00005 2.74535 R16 2.06791 0.00000 0.00011 0.00004 0.00015 2.06806 R17 2.06844 0.00002 -0.00014 -0.00002 -0.00016 2.06829 R18 2.06984 -0.00003 -0.00003 -0.00003 -0.00006 2.06978 R19 2.06869 0.00000 0.00027 0.00006 0.00033 2.06902 R20 2.06824 0.00002 -0.00018 -0.00002 -0.00019 2.06804 R21 2.06962 -0.00002 -0.00001 -0.00003 -0.00004 2.06958 A1 2.12086 -0.00001 -0.00014 0.00003 -0.00011 2.12075 A2 1.98093 0.00002 0.00001 0.00002 0.00003 1.98097 A3 2.18131 -0.00002 0.00012 -0.00005 0.00007 2.18138 A4 2.08346 -0.00003 -0.00028 0.00004 -0.00024 2.08323 A5 2.22115 0.00003 0.00034 -0.00008 0.00025 2.22141 A6 1.97822 0.00000 -0.00007 0.00005 -0.00002 1.97820 A7 1.99763 -0.00004 -0.00025 0.00002 -0.00022 1.99741 A8 2.17609 0.00001 0.00016 -0.00004 0.00011 2.17620 A9 2.10907 0.00003 0.00009 0.00002 0.00011 2.10918 A10 2.15932 -0.00003 0.00001 -0.00003 -0.00002 2.15929 A11 2.10236 0.00005 0.00009 0.00004 0.00013 2.10249 A12 2.02137 -0.00002 -0.00009 -0.00001 -0.00011 2.02126 A13 2.27100 -0.00019 -0.00010 -0.00020 -0.00031 2.27070 A14 1.88729 0.00014 0.00004 0.00010 0.00014 1.88743 A15 2.12431 0.00005 0.00003 0.00010 0.00013 2.12445 A16 2.03362 0.00002 0.00017 0.00011 0.00028 2.03390 A17 2.25843 0.00004 0.00002 0.00006 0.00007 2.25851 A18 1.89808 0.00000 0.00011 -0.00005 0.00006 1.89814 A19 2.12665 -0.00004 -0.00013 0.00000 -0.00013 2.12652 A20 2.03332 -0.00001 -0.00013 -0.00004 -0.00017 2.03316 A21 1.91176 -0.00001 0.00193 0.00029 0.00222 1.91398 A22 1.91468 -0.00001 -0.00189 -0.00041 -0.00230 1.91238 A23 1.78800 0.00000 -0.00012 0.00003 -0.00009 1.78791 A24 1.93298 -0.00001 -0.00019 0.00003 -0.00016 1.93282 A25 1.95609 0.00002 0.00026 0.00003 0.00029 1.95638 A26 1.95481 0.00001 0.00002 0.00001 0.00003 1.95485 A27 1.91666 -0.00002 0.00287 0.00037 0.00324 1.91990 A28 1.90967 -0.00003 -0.00303 -0.00066 -0.00369 1.90598 A29 1.78864 0.00002 0.00021 0.00017 0.00038 1.78902 A30 1.93228 0.00002 0.00003 0.00012 0.00015 1.93243 A31 1.95647 0.00000 0.00003 -0.00001 0.00002 1.95649 A32 1.95468 0.00000 -0.00012 0.00001 -0.00012 1.95456 D1 -0.02608 0.00000 0.00002 0.00009 0.00010 -0.02597 D2 3.08507 0.00001 -0.00041 0.00036 -0.00005 3.08502 D3 3.13059 -0.00001 0.00046 -0.00029 0.00017 3.13076 D4 -0.04145 0.00000 0.00004 -0.00002 0.00002 -0.04143 D5 2.32346 0.00000 0.00503 -0.00246 0.00258 2.32603 D6 -0.78129 0.00000 0.00605 -0.00245 0.00360 -0.77768 D7 -0.83215 0.00002 0.00462 -0.00211 0.00251 -0.82964 D8 2.34630 0.00001 0.00563 -0.00210 0.00354 2.34983 D9 -2.32196 -0.00001 -0.00040 -0.00061 -0.00101 -2.32296 D10 0.84982 -0.00001 -0.00032 -0.00061 -0.00093 0.84889 D11 0.79074 0.00000 -0.00081 -0.00035 -0.00116 0.78958 D12 -2.32067 -0.00001 -0.00072 -0.00035 -0.00108 -2.32174 D13 -0.05570 0.00002 0.00038 0.00006 0.00043 -0.05527 D14 3.10478 0.00001 0.00023 0.00012 0.00035 3.10512 D15 3.11789 0.00001 0.00047 0.00005 0.00052 3.11842 D16 -0.00481 0.00001 0.00033 0.00011 0.00044 -0.00438 D17 0.06946 0.00001 0.00296 -0.00227 0.00069 0.07014 D18 -3.06586 -0.00001 0.00317 -0.00213 0.00104 -3.06481 D19 -3.05469 0.00001 0.00282 -0.00221 0.00061 -3.05408 D20 0.09319 -0.00002 0.00303 -0.00207 0.00096 0.09415 D21 3.13276 0.00000 0.00238 0.00034 0.00272 3.13549 D22 0.02429 0.00000 0.00330 0.00036 0.00366 0.02795 D23 -1.00481 0.00001 0.04858 0.00827 0.05685 -0.94796 D24 1.11941 0.00000 0.04850 0.00823 0.05673 1.17613 D25 -3.08691 0.00000 0.04711 0.00803 0.05514 -3.03177 D26 -3.13713 0.00001 0.00164 0.00021 0.00185 -3.13528 D27 0.01018 -0.00002 0.00183 0.00034 0.00217 0.01235 D28 -1.09355 0.00002 0.03161 0.00562 0.03724 -1.05631 D29 1.03161 -0.00001 0.03140 0.00559 0.03699 1.06861 D30 3.11055 0.00000 0.03051 0.00543 0.03594 -3.13669 Item Value Threshold Converged? Maximum Force 0.000210 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.115281 0.001800 NO RMS Displacement 0.026584 0.001200 NO Predicted change in Energy=-2.928611D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.233672 0.907855 0.307812 2 1 0 3.253381 1.190737 0.595625 3 6 0 1.360952 1.811174 -0.151096 4 1 0 1.663340 2.867732 -0.219589 5 6 0 -0.003034 1.564707 -0.631207 6 1 0 -0.247345 2.060302 -1.584138 7 6 0 -0.918501 0.836175 0.017538 8 1 0 -0.719823 0.304127 0.960535 9 6 0 1.956129 -0.536356 0.463584 10 8 0 1.010787 -1.097956 0.966376 11 8 0 3.030556 -1.237280 -0.043194 12 6 0 -2.284247 0.685743 -0.531643 13 8 0 -2.740399 1.088199 -1.578988 14 8 0 -3.048294 -0.021391 0.369377 15 6 0 -4.428060 -0.274080 -0.008719 16 1 0 -4.951492 0.676714 -0.148937 17 1 0 -4.453489 -0.869621 -0.926647 18 1 0 -4.810482 -0.831679 0.852949 19 6 0 2.951095 -2.686595 0.026058 20 1 0 2.756583 -3.002206 1.056260 21 1 0 2.158018 -3.035979 -0.642213 22 1 0 3.943619 -2.995227 -0.318973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096660 0.000000 3 C 1.337245 2.126928 0.000000 4 H 2.108209 2.450533 1.101110 0.000000 5 C 2.513178 3.499887 1.466871 2.155019 0.000000 6 H 3.326118 4.214570 2.168478 2.482873 1.101536 7 C 3.166322 4.226642 2.484948 3.293836 1.337800 8 H 3.084424 4.087247 2.799382 3.693810 2.153251 9 C 1.478865 2.164058 2.498593 3.484288 3.074305 10 O 2.439761 3.225647 3.135985 4.190348 3.266478 11 O 2.315131 2.520517 3.477397 4.330301 4.171277 12 C 4.600611 5.673719 3.833913 4.521272 2.446717 13 O 5.322962 6.376900 4.402573 4.940407 2.935731 14 O 5.363437 6.421180 4.803190 5.558184 3.576379 15 C 6.773171 7.843179 6.154772 6.857157 4.832131 16 H 7.203376 8.254606 6.413575 6.968612 5.050579 17 H 7.028616 8.121468 6.449486 7.203009 5.081318 18 H 7.276212 8.317588 6.788179 7.533017 5.572876 19 C 3.676160 3.930584 4.773874 5.706943 5.218471 20 H 4.015245 4.247325 5.155010 6.105665 5.596403 21 H 4.057351 4.538413 4.936741 5.939454 5.082969 22 H 4.307068 4.339956 5.458924 6.291569 6.038755 6 7 8 9 10 6 H 0.000000 7 C 2.124689 0.000000 8 H 3.127739 1.100814 0.000000 9 C 3.973802 3.216566 2.848525 0.000000 10 O 4.250014 2.891939 2.227304 1.209076 0.000000 11 O 4.898285 4.460712 4.177170 1.379315 2.262324 12 C 2.673225 1.479693 2.195369 4.523803 4.035207 13 O 2.675879 2.435513 3.338663 5.372956 5.032847 14 O 3.999373 2.322763 2.424294 5.031731 4.241644 15 C 5.040800 3.681082 3.876183 6.407007 5.586649 16 H 5.109121 4.039574 4.390531 7.040024 6.319980 17 H 5.168016 4.036999 4.345043 6.567116 5.787399 18 H 5.926649 4.315920 4.246777 6.784235 5.828460 19 C 5.946074 5.232949 4.826314 2.409339 2.678202 20 H 6.451689 5.414643 4.798584 2.659400 2.584967 21 H 5.713587 4.989370 4.691170 2.740741 2.767604 22 H 6.687542 6.199443 5.854107 3.257079 3.721998 11 12 13 14 15 11 O 0.000000 12 C 5.673071 0.000000 13 O 6.408621 1.211188 0.000000 14 O 6.212971 1.376823 2.263209 0.000000 15 C 7.520631 2.406376 2.677639 1.452778 0.000000 16 H 8.208997 2.694575 2.665202 2.092405 1.094372 17 H 7.544971 2.698295 2.682030 2.091350 1.094489 18 H 7.902497 3.255999 3.726325 1.998929 1.095279 19 C 1.453144 6.252400 7.015578 6.573724 7.763593 20 H 2.097338 6.444562 7.341169 6.561529 7.758605 21 H 2.086975 5.796306 6.471543 6.100552 7.169786 22 H 2.000030 7.237479 7.933354 7.629179 8.808287 16 17 18 19 20 16 H 0.000000 17 H 1.801108 0.000000 18 H 1.816289 1.815447 0.000000 19 C 8.590305 7.683548 8.022876 0.000000 20 H 8.625623 7.775923 7.874834 1.094880 0.000000 21 H 8.035704 6.963191 7.460191 1.094361 1.801175 22 H 9.624711 8.683254 9.093329 1.095173 1.816692 21 22 21 H 0.000000 22 H 1.815081 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 -2.087495 1.380438 -0.452466 2 1 0 -3.033365 1.849897 -0.748444 3 6 0 -0.984237 2.105297 -0.238865 4 1 0 -1.017890 3.195962 -0.386384 5 6 0 0.321675 1.621065 0.221376 6 1 0 0.768522 2.216838 1.033019 7 6 0 0.969546 0.570858 -0.295380 8 1 0 0.559070 -0.069036 -1.091519 9 6 0 -2.178750 -0.088258 -0.305348 10 8 0 -1.448029 -0.959111 -0.717086 11 8 0 -3.334803 -0.379388 0.388406 12 6 0 2.306768 0.190774 0.211439 13 8 0 2.945285 0.663316 1.125757 14 8 0 2.788903 -0.850668 -0.549210 15 6 0 4.098666 -1.364963 -0.187844 16 1 0 4.844752 -0.569617 -0.279661 17 1 0 4.070478 -1.753831 0.834846 18 1 0 4.251515 -2.160283 -0.925230 19 6 0 -3.610271 -1.785595 0.629912 20 1 0 -3.597688 -2.337462 -0.315628 21 1 0 -2.862269 -2.185344 1.321519 22 1 0 -4.609382 -1.758006 1.077596 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6655700 0.4220985 0.3633440 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 403.0271475931 Hartrees. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\Reactant\jjb215_fw_reactant_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000176 0.000194 -0.000009 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=907364. 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) = -0.224985020290 A.U. after 11 cycles NFock= 10 Conv=0.49D-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 -0.000001382 0.000006805 0.000044637 2 1 -0.000002467 0.000014835 0.000001079 3 6 -0.000026634 0.000019460 -0.000037381 4 1 0.000003507 0.000004410 0.000008038 5 6 -0.000049286 0.000002882 0.000011345 6 1 0.000019672 0.000002331 0.000021568 7 6 -0.000032704 0.000026656 -0.000090678 8 1 0.000013390 -0.000020906 0.000058425 9 6 0.000384135 -0.000095047 -0.000177647 10 8 -0.000170972 -0.000011138 0.000079256 11 8 -0.000189184 0.000117562 0.000078522 12 6 0.000080152 0.000044843 0.000002924 13 8 -0.000026986 -0.000010986 -0.000013805 14 8 -0.000010503 -0.000025842 0.000008575 15 6 -0.000027442 -0.000020249 0.000067622 16 1 -0.000002414 0.000009100 -0.000011933 17 1 0.000000549 -0.000007142 -0.000021969 18 1 0.000004623 0.000010560 -0.000023678 19 6 0.000054368 -0.000079880 -0.000000860 20 1 0.000009549 0.000011371 0.000013720 21 1 -0.000010851 0.000010707 -0.000025506 22 1 -0.000019119 -0.000010332 0.000007747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000384135 RMS 0.000070771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000173090 RMS 0.000038919 Search for a local minimum. Step number 34 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 21 23 24 25 26 27 28 29 30 31 32 33 34 DE= -1.08D-06 DEPred=-2.93D-08 R= 3.69D+01 TightC=F SS= 1.41D+00 RLast= 1.17D-01 DXNew= 2.3784D-01 3.5048D-01 Trust test= 3.69D+01 RLast= 1.17D-01 DXMaxT set to 2.38D-01 ITU= 1 0 0 0 0 0 0 1 1 1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 1 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00007 0.00087 0.00130 0.00301 0.00990 Eigenvalues --- 0.01916 0.01975 0.02081 0.02094 0.02363 Eigenvalues --- 0.02656 0.03066 0.03920 0.05116 0.05838 Eigenvalues --- 0.10248 0.10320 0.10838 0.10924 0.14778 Eigenvalues --- 0.15515 0.15644 0.15937 0.16000 0.16005 Eigenvalues --- 0.16060 0.16167 0.16219 0.16340 0.21178 Eigenvalues --- 0.21580 0.21884 0.23034 0.24873 0.24994 Eigenvalues --- 0.25143 0.25785 0.26493 0.27087 0.33407 Eigenvalues --- 0.33737 0.34062 0.34135 0.34152 0.34233 Eigenvalues --- 0.34291 0.34323 0.34438 0.34643 0.36046 Eigenvalues --- 0.36316 0.38036 0.39993 0.41213 0.50035 Eigenvalues --- 0.55724 0.60274 0.83068 1.00152 1.14424 Eigenvalue 1 is 7.17D-05 Eigenvector: D23 D24 D25 D28 D29 1 0.48478 0.48390 0.47060 0.32232 0.32133 D30 A28 D22 A27 D21 1 0.31197 -0.03123 0.02948 0.02749 0.02193 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-1.52190608D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.79882 -1.51529 -0.45865 1.67196 -0.49685 Iteration 1 RMS(Cart)= 0.00207926 RMS(Int)= 0.00000330 Iteration 2 RMS(Cart)= 0.00000342 RMS(Int)= 0.00000094 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07239 0.00000 -0.00002 0.00000 -0.00002 2.07236 R2 2.52703 0.00007 0.00012 -0.00003 0.00009 2.52712 R3 2.79465 0.00004 0.00000 0.00008 0.00009 2.79474 R4 2.08080 0.00000 -0.00002 0.00003 0.00002 2.08081 R5 2.77198 0.00002 0.00005 0.00000 0.00005 2.77204 R6 2.08160 -0.00002 -0.00012 0.00002 -0.00010 2.08150 R7 2.52808 -0.00001 -0.00003 -0.00003 -0.00006 2.52802 R8 2.08024 0.00006 0.00028 0.00002 0.00030 2.08054 R9 2.79622 -0.00002 -0.00014 0.00000 -0.00014 2.79608 R10 2.28482 0.00017 0.00028 0.00003 0.00031 2.28513 R11 2.60653 -0.00017 -0.00055 -0.00012 -0.00066 2.60586 R12 2.74604 0.00007 0.00025 0.00005 0.00030 2.74634 R13 2.28881 0.00002 0.00001 0.00001 0.00002 2.28884 R14 2.60182 0.00005 0.00017 -0.00001 0.00016 2.60198 R15 2.74535 0.00002 0.00003 0.00003 0.00006 2.74542 R16 2.06806 0.00001 0.00003 0.00003 0.00006 2.06812 R17 2.06829 0.00002 0.00009 0.00001 0.00010 2.06838 R18 2.06978 -0.00003 -0.00013 0.00000 -0.00013 2.06964 R19 2.06902 0.00001 0.00002 0.00004 0.00006 2.06908 R20 2.06804 0.00002 0.00008 0.00001 0.00009 2.06813 R21 2.06958 -0.00002 -0.00007 -0.00002 -0.00010 2.06948 A1 2.12075 -0.00001 -0.00029 0.00007 -0.00022 2.12053 A2 1.98097 0.00002 0.00009 0.00005 0.00013 1.98110 A3 2.18138 0.00000 0.00021 -0.00012 0.00009 2.18147 A4 2.08323 -0.00002 -0.00034 0.00009 -0.00025 2.08297 A5 2.22141 0.00003 0.00042 -0.00006 0.00036 2.22177 A6 1.97820 -0.00001 -0.00007 -0.00003 -0.00010 1.97809 A7 1.99741 -0.00002 -0.00031 0.00004 -0.00027 1.99714 A8 2.17620 0.00001 0.00019 -0.00006 0.00013 2.17633 A9 2.10918 0.00002 0.00013 0.00002 0.00014 2.10932 A10 2.15929 -0.00002 -0.00014 -0.00005 -0.00019 2.15910 A11 2.10249 0.00004 0.00029 -0.00001 0.00028 2.10277 A12 2.02126 -0.00001 -0.00015 0.00006 -0.00008 2.02118 A13 2.27070 -0.00014 -0.00085 -0.00014 -0.00098 2.26971 A14 1.88743 0.00010 0.00066 0.00003 0.00069 1.88812 A15 2.12445 0.00004 0.00018 0.00011 0.00029 2.12474 A16 2.03390 0.00005 0.00023 0.00015 0.00037 2.03427 A17 2.25851 0.00003 0.00027 -0.00003 0.00024 2.25875 A18 1.89814 -0.00001 -0.00007 0.00001 -0.00007 1.89808 A19 2.12652 -0.00002 -0.00019 0.00002 -0.00017 2.12635 A20 2.03316 0.00002 0.00003 0.00007 0.00010 2.03325 A21 1.91398 0.00000 -0.00007 0.00013 0.00006 1.91404 A22 1.91238 -0.00001 -0.00015 -0.00006 -0.00021 1.91217 A23 1.78791 0.00001 0.00014 0.00001 0.00016 1.78807 A24 1.93282 -0.00001 -0.00017 0.00001 -0.00016 1.93266 A25 1.95638 0.00000 0.00018 -0.00004 0.00014 1.95652 A26 1.95485 0.00000 0.00008 -0.00005 0.00003 1.95487 A27 1.91990 -0.00002 -0.00016 0.00008 -0.00009 1.91982 A28 1.90598 -0.00003 -0.00038 -0.00016 -0.00054 1.90545 A29 1.78902 0.00003 0.00025 0.00008 0.00033 1.78935 A30 1.93243 0.00002 0.00023 0.00006 0.00029 1.93272 A31 1.95649 0.00000 0.00003 -0.00005 -0.00001 1.95648 A32 1.95456 0.00000 0.00000 -0.00002 -0.00001 1.95455 D1 -0.02597 0.00000 0.00010 -0.00020 -0.00010 -0.02607 D2 3.08502 0.00001 0.00017 -0.00021 -0.00005 3.08497 D3 3.13076 -0.00001 -0.00026 -0.00020 -0.00047 3.13030 D4 -0.04143 0.00000 -0.00020 -0.00022 -0.00042 -0.04184 D5 2.32603 0.00000 0.00191 -0.00031 0.00160 2.32764 D6 -0.77768 0.00000 0.00186 -0.00022 0.00164 -0.77605 D7 -0.82964 0.00001 0.00225 -0.00031 0.00194 -0.82769 D8 2.34983 0.00001 0.00220 -0.00022 0.00198 2.35181 D9 -2.32296 -0.00001 -0.00147 0.00097 -0.00050 -2.32346 D10 0.84889 -0.00001 -0.00151 0.00096 -0.00055 0.84834 D11 0.78958 0.00000 -0.00142 0.00096 -0.00045 0.78913 D12 -2.32174 0.00000 -0.00146 0.00095 -0.00051 -2.32225 D13 -0.05527 0.00001 0.00061 -0.00023 0.00039 -0.05488 D14 3.10512 0.00001 0.00051 -0.00019 0.00032 3.10544 D15 3.11842 0.00000 0.00058 -0.00024 0.00034 3.11875 D16 -0.00438 0.00000 0.00047 -0.00020 0.00027 -0.00410 D17 0.07014 0.00000 -0.00069 -0.00004 -0.00073 0.06941 D18 -3.06481 -0.00001 -0.00110 0.00014 -0.00096 -3.06577 D19 -3.05408 0.00000 -0.00078 -0.00001 -0.00079 -3.05487 D20 0.09415 -0.00001 -0.00119 0.00018 -0.00101 0.09314 D21 3.13549 -0.00001 -0.00015 -0.00015 -0.00030 3.13519 D22 0.02795 0.00000 -0.00017 -0.00006 -0.00023 0.02772 D23 -0.94796 0.00000 0.00131 0.00186 0.00317 -0.94479 D24 1.17613 0.00000 0.00123 0.00189 0.00313 1.17926 D25 -3.03177 0.00000 0.00120 0.00184 0.00304 -3.02873 D26 -3.13528 0.00000 0.00002 0.00006 0.00008 -3.13520 D27 0.01235 -0.00001 -0.00035 0.00023 -0.00012 0.01223 D28 -1.05631 0.00001 0.00061 0.00163 0.00224 -1.05407 D29 1.06861 -0.00001 0.00026 0.00169 0.00195 1.07056 D30 -3.13669 0.00000 0.00036 0.00161 0.00197 -3.13472 Item Value Threshold Converged? Maximum Force 0.000173 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.009437 0.001800 NO RMS Displacement 0.002079 0.001200 NO Predicted change in Energy=-2.544997D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.233991 0.907797 0.306540 2 1 0 3.253830 1.190680 0.593843 3 6 0 1.361032 1.811454 -0.151390 4 1 0 1.663678 2.867985 -0.219311 5 6 0 -0.003317 1.565840 -0.630987 6 1 0 -0.247796 2.062679 -1.583164 7 6 0 -0.918637 0.836764 0.017291 8 1 0 -0.719508 0.303768 0.959845 9 6 0 1.956409 -0.536470 0.462171 10 8 0 1.009973 -1.097129 0.964348 11 8 0 3.030743 -1.237988 -0.043021 12 6 0 -2.284611 0.686820 -0.531260 13 8 0 -2.741790 1.090719 -1.577615 14 8 0 -3.047783 -0.022297 0.369069 15 6 0 -4.427731 -0.275039 -0.008457 16 1 0 -4.951206 0.675733 -0.148889 17 1 0 -4.453298 -0.870718 -0.926354 18 1 0 -4.809947 -0.832492 0.853307 19 6 0 2.951091 -2.687421 0.026853 20 1 0 2.752382 -3.002297 1.056512 21 1 0 2.160605 -3.036754 -0.644582 22 1 0 3.944858 -2.996540 -0.313979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096648 0.000000 3 C 1.337293 2.126832 0.000000 4 H 2.108106 2.450134 1.101119 0.000000 5 C 2.513468 3.499994 1.466898 2.154978 0.000000 6 H 3.326259 4.214395 2.168275 2.482406 1.101481 7 C 3.166666 4.226955 2.485029 3.293963 1.337770 8 H 3.084609 4.087539 2.799394 3.693939 2.153253 9 C 1.478912 2.164183 2.498736 3.484311 3.074935 10 O 2.439398 3.225870 3.134960 4.189332 3.265464 11 O 2.315470 2.520673 3.478329 4.331161 4.172850 12 C 4.600924 5.673981 3.834034 4.521479 2.446819 13 O 5.323711 6.377514 4.403037 4.940831 2.936168 14 O 5.363406 6.421227 4.803247 5.558577 3.576460 15 C 6.773246 7.843308 6.154971 6.857720 4.832372 16 H 7.203355 8.254661 6.413597 6.969047 5.050378 17 H 7.028725 8.121587 6.449888 7.203832 5.081967 18 H 7.276305 8.317754 6.788288 7.533383 5.573044 19 C 3.676691 3.931005 4.774928 5.707939 5.220298 20 H 4.014975 4.248125 5.154326 6.105179 5.595480 21 H 4.058263 4.538726 4.938388 5.940852 5.085923 22 H 4.307663 4.339870 5.460715 6.293282 6.041845 6 7 8 9 10 6 H 0.000000 7 C 2.124701 0.000000 8 H 3.127807 1.100974 0.000000 9 C 3.974606 3.217076 2.848545 0.000000 10 O 4.249257 2.890743 2.225677 1.209240 0.000000 11 O 4.900537 4.461596 4.176977 1.378964 2.262332 12 C 2.673595 1.479620 2.195375 4.524333 4.034055 13 O 2.676705 2.435592 3.338805 5.374155 5.032294 14 O 3.999784 2.322713 2.424088 5.031399 4.239694 15 C 5.041477 3.681102 3.876023 6.406800 5.584874 16 H 5.109093 4.039203 4.390321 7.039742 6.318069 17 H 5.169378 4.037299 4.344923 6.566891 5.785616 18 H 5.927194 4.315974 4.246661 6.784113 5.826992 19 C 5.948823 5.234001 4.826073 2.409458 2.678781 20 H 6.451584 5.412462 4.795146 2.658405 2.583437 21 H 5.717128 4.992389 4.693434 2.741900 2.770334 22 H 6.692151 6.201415 5.854141 3.257036 3.722289 11 12 13 14 15 11 O 0.000000 12 C 5.674174 0.000000 13 O 6.410928 1.211201 0.000000 14 O 6.212584 1.376906 2.263187 0.000000 15 C 7.520460 2.406545 2.677676 1.452812 0.000000 16 H 8.208840 2.693893 2.663642 2.092497 1.094401 17 H 7.544935 2.699116 2.683400 2.091270 1.094542 18 H 7.902168 3.256172 3.726311 1.999031 1.095208 19 C 1.453301 6.253764 7.018373 6.573164 7.763238 20 H 2.097438 6.442196 7.340118 6.557049 7.754104 21 H 2.086762 5.799809 6.476115 6.102601 7.172022 22 H 2.000383 7.240210 7.938119 7.629529 8.809096 16 17 18 19 20 16 H 0.000000 17 H 1.801076 0.000000 18 H 1.816341 1.815448 0.000000 19 C 8.589994 7.683358 8.022313 0.000000 20 H 8.621262 7.771564 7.870080 1.094911 0.000000 21 H 8.037794 6.965258 7.462642 1.094407 1.801418 22 H 9.625633 8.684650 9.093529 1.095123 1.816667 21 22 21 H 0.000000 22 H 1.815069 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 -2.087624 1.380804 -0.451520 2 1 0 -3.033474 1.850524 -0.747100 3 6 0 -0.984082 2.105583 -0.238817 4 1 0 -1.017886 3.196180 -0.386864 5 6 0 0.322220 1.621789 0.220867 6 1 0 0.769433 2.218477 1.031560 7 6 0 0.969787 0.571118 -0.295248 8 1 0 0.558702 -0.069405 -1.090788 9 6 0 -2.179048 -0.087919 -0.304286 10 8 0 -1.447052 -0.958125 -0.715603 11 8 0 -3.335428 -0.379807 0.387905 12 6 0 2.307176 0.191134 0.210992 13 8 0 2.946889 0.664490 1.124068 14 8 0 2.788015 -0.851879 -0.548474 15 6 0 4.097776 -1.366557 -0.187515 16 1 0 4.844034 -0.571296 -0.279023 17 1 0 4.069515 -1.755608 0.835159 18 1 0 4.250435 -2.161715 -0.925011 19 6 0 -3.611010 -1.786266 0.628768 20 1 0 -3.594103 -2.338381 -0.316595 21 1 0 -2.865325 -2.184790 1.323648 22 1 0 -4.611894 -1.759529 1.072401 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6653645 0.4221179 0.3632609 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 403.0207267441 Hartrees. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\Reactant\jjb215_fw_reactant_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000048 -0.000007 0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=907364. 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) = -0.224985382939 A.U. after 10 cycles NFock= 9 Conv=0.70D-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 -0.000002954 -0.000000825 0.000004101 2 1 0.000004222 0.000003313 0.000001729 3 6 -0.000009315 -0.000006919 -0.000006997 4 1 0.000001827 0.000008738 0.000000625 5 6 0.000009187 0.000002602 0.000008348 6 1 -0.000001988 0.000002365 -0.000004379 7 6 -0.000009553 0.000002649 -0.000004239 8 1 0.000003279 -0.000004523 0.000007080 9 6 0.000054459 -0.000040331 -0.000028056 10 8 -0.000012388 -0.000002061 0.000008245 11 8 -0.000010755 0.000020558 0.000008437 12 6 -0.000004544 0.000003669 -0.000012602 13 8 -0.000002854 -0.000004050 0.000007798 14 8 -0.000009126 -0.000010365 0.000005156 15 6 0.000012304 0.000008691 -0.000004404 16 1 -0.000001823 -0.000001592 -0.000000771 17 1 -0.000000107 0.000000019 0.000001500 18 1 0.000006052 0.000003446 -0.000000765 19 6 -0.000028281 -0.000004582 0.000010515 20 1 0.000002495 0.000000842 -0.000004306 21 1 0.000004732 -0.000000538 0.000001221 22 1 -0.000004869 0.000018893 0.000001766 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054459 RMS 0.000011735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000052929 RMS 0.000009580 Search for a local minimum. Step number 35 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 19 21 23 24 25 26 27 28 29 30 31 32 33 34 35 DE= -3.63D-07 DEPred=-2.54D-07 R= 1.42D+00 Trust test= 1.42D+00 RLast= 7.97D-03 DXMaxT set to 2.38D-01 ITU= 0 1 0 0 0 0 0 0 1 1 1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 1 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00008 0.00089 0.00133 0.00312 0.00987 Eigenvalues --- 0.01904 0.01974 0.02078 0.02097 0.02386 Eigenvalues --- 0.02673 0.03048 0.03890 0.05143 0.05851 Eigenvalues --- 0.10063 0.10398 0.10835 0.10910 0.13457 Eigenvalues --- 0.15272 0.15588 0.15856 0.15940 0.16001 Eigenvalues --- 0.16023 0.16176 0.16234 0.16325 0.17466 Eigenvalues --- 0.21176 0.21850 0.22152 0.24177 0.24869 Eigenvalues --- 0.25022 0.25131 0.25747 0.27646 0.33064 Eigenvalues --- 0.33729 0.34052 0.34087 0.34151 0.34233 Eigenvalues --- 0.34278 0.34326 0.34341 0.34468 0.34822 Eigenvalues --- 0.36651 0.37696 0.39439 0.40242 0.45711 Eigenvalues --- 0.50431 0.59160 0.82986 0.98195 1.00816 Eigenvalue 1 is 7.78D-05 Eigenvector: D24 D23 D25 D29 D28 1 0.48404 0.48378 0.47044 0.32228 0.32215 D30 A28 D22 A27 D21 1 0.31249 -0.03057 0.02952 0.02778 0.02180 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-1.36112141D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.84618 0.64613 -1.02005 0.76046 -0.23272 Iteration 1 RMS(Cart)= 0.00569308 RMS(Int)= 0.00003154 Iteration 2 RMS(Cart)= 0.00003237 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07236 0.00001 -0.00002 0.00004 0.00002 2.07238 R2 2.52712 0.00001 0.00004 -0.00003 0.00001 2.52713 R3 2.79474 0.00001 -0.00001 0.00003 0.00002 2.79476 R4 2.08081 0.00001 -0.00003 0.00006 0.00003 2.08085 R5 2.77204 0.00000 0.00003 -0.00004 -0.00001 2.77202 R6 2.08150 0.00001 -0.00003 0.00004 0.00001 2.08150 R7 2.52802 0.00000 0.00000 0.00000 0.00001 2.52802 R8 2.08054 0.00001 0.00003 0.00002 0.00005 2.08059 R9 2.79608 0.00000 -0.00002 0.00002 -0.00001 2.79607 R10 2.28513 0.00001 0.00003 0.00002 0.00005 2.28518 R11 2.60586 -0.00005 -0.00005 -0.00010 -0.00015 2.60571 R12 2.74634 -0.00001 0.00001 0.00001 0.00002 2.74636 R13 2.28884 -0.00001 0.00000 0.00000 0.00000 2.28884 R14 2.60198 0.00000 0.00001 0.00001 0.00002 2.60199 R15 2.74542 -0.00002 -0.00001 0.00000 -0.00001 2.74540 R16 2.06812 0.00000 0.00003 0.00001 0.00004 2.06816 R17 2.06838 0.00000 -0.00003 0.00000 -0.00003 2.06835 R18 2.06964 0.00000 -0.00002 0.00000 -0.00002 2.06962 R19 2.06908 0.00000 0.00007 0.00000 0.00007 2.06915 R20 2.06813 0.00000 -0.00004 -0.00001 -0.00005 2.06808 R21 2.06948 -0.00001 -0.00001 -0.00002 -0.00003 2.06945 A1 2.12053 0.00000 -0.00004 0.00001 -0.00003 2.12050 A2 1.98110 0.00000 0.00001 0.00001 0.00002 1.98112 A3 2.18147 0.00000 0.00003 -0.00002 0.00002 2.18149 A4 2.08297 0.00000 -0.00006 0.00002 -0.00004 2.08293 A5 2.22177 0.00000 0.00005 0.00002 0.00007 2.22184 A6 1.97809 0.00000 0.00000 -0.00004 -0.00003 1.97806 A7 1.99714 0.00000 -0.00005 0.00002 -0.00003 1.99711 A8 2.17633 0.00000 0.00002 0.00001 0.00004 2.17636 A9 2.10932 0.00000 0.00003 -0.00003 -0.00001 2.10932 A10 2.15910 0.00000 -0.00001 -0.00001 -0.00003 2.15908 A11 2.10277 0.00000 0.00004 -0.00001 0.00003 2.10280 A12 2.02118 0.00000 -0.00003 0.00002 -0.00001 2.02117 A13 2.26971 -0.00001 -0.00008 -0.00007 -0.00015 2.26956 A14 1.88812 0.00001 0.00005 0.00004 0.00009 1.88821 A15 2.12474 0.00000 0.00002 0.00003 0.00006 2.12479 A16 2.03427 -0.00004 0.00005 -0.00004 0.00001 2.03428 A17 2.25875 0.00001 0.00003 0.00001 0.00004 2.25879 A18 1.89808 0.00000 0.00000 -0.00001 -0.00001 1.89807 A19 2.12635 0.00000 -0.00003 0.00000 -0.00004 2.12631 A20 2.03325 -0.00002 -0.00005 0.00001 -0.00004 2.03321 A21 1.91404 0.00001 0.00045 0.00008 0.00053 1.91457 A22 1.91217 0.00000 -0.00049 -0.00002 -0.00050 1.91167 A23 1.78807 -0.00001 -0.00002 -0.00001 -0.00003 1.78803 A24 1.93266 0.00000 -0.00003 0.00000 -0.00002 1.93264 A25 1.95652 0.00000 0.00007 -0.00003 0.00004 1.95656 A26 1.95487 0.00000 0.00001 -0.00002 -0.00001 1.95486 A27 1.91982 0.00000 0.00066 0.00007 0.00072 1.92054 A28 1.90545 0.00001 -0.00078 0.00000 -0.00079 1.90466 A29 1.78935 -0.00003 0.00008 -0.00011 -0.00003 1.78932 A30 1.93272 0.00000 0.00005 0.00005 0.00009 1.93281 A31 1.95648 0.00001 0.00001 -0.00001 0.00000 1.95648 A32 1.95455 0.00001 -0.00002 0.00000 -0.00002 1.95453 D1 -0.02607 0.00000 0.00004 -0.00005 -0.00001 -0.02608 D2 3.08497 0.00000 0.00003 0.00000 0.00003 3.08500 D3 3.13030 0.00000 0.00000 -0.00007 -0.00007 3.13023 D4 -0.04184 0.00000 0.00000 -0.00002 -0.00003 -0.04187 D5 2.32764 0.00000 0.00046 -0.00046 0.00000 2.32764 D6 -0.77605 0.00000 0.00065 -0.00039 0.00026 -0.77579 D7 -0.82769 0.00000 0.00049 -0.00044 0.00005 -0.82764 D8 2.35181 0.00000 0.00068 -0.00037 0.00031 2.35212 D9 -2.32346 0.00000 -0.00043 0.00023 -0.00020 -2.32367 D10 0.84834 0.00000 -0.00042 0.00021 -0.00021 0.84813 D11 0.78913 0.00000 -0.00044 0.00028 -0.00016 0.78897 D12 -2.32225 0.00000 -0.00043 0.00026 -0.00017 -2.32242 D13 -0.05488 0.00000 0.00011 -0.00009 0.00003 -0.05486 D14 3.10544 0.00000 0.00012 -0.00007 0.00005 3.10549 D15 3.11875 0.00000 0.00013 -0.00011 0.00002 3.11877 D16 -0.00410 0.00000 0.00013 -0.00009 0.00004 -0.00406 D17 0.06941 0.00000 -0.00049 0.00028 -0.00021 0.06920 D18 -3.06577 0.00000 -0.00042 0.00035 -0.00006 -3.06583 D19 -3.05487 0.00000 -0.00049 0.00030 -0.00019 -3.05505 D20 0.09314 0.00000 -0.00041 0.00037 -0.00004 0.09310 D21 3.13519 0.00000 0.00059 -0.00004 0.00054 3.13573 D22 0.02772 0.00000 0.00076 0.00002 0.00078 0.02850 D23 -0.94479 -0.00001 0.01181 0.00067 0.01248 -0.93232 D24 1.17926 0.00001 0.01177 0.00077 0.01255 1.19181 D25 -3.02873 0.00000 0.01145 0.00071 0.01216 -3.01656 D26 -3.13520 0.00000 0.00037 0.00001 0.00038 -3.13482 D27 0.01223 0.00000 0.00044 0.00008 0.00051 0.01274 D28 -1.05407 0.00000 0.00766 0.00073 0.00839 -1.04568 D29 1.07056 0.00000 0.00760 0.00077 0.00837 1.07893 D30 -3.13472 0.00000 0.00739 0.00073 0.00812 -3.12660 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.025024 0.001800 NO RMS Displacement 0.005694 0.001200 NO Predicted change in Energy=-4.987769D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.234150 0.907801 0.306182 2 1 0 3.254075 1.190656 0.593241 3 6 0 1.361061 1.811559 -0.151314 4 1 0 1.663735 2.868109 -0.219084 5 6 0 -0.003448 1.566160 -0.630551 6 1 0 -0.248207 2.063397 -1.582452 7 6 0 -0.918596 0.836844 0.017706 8 1 0 -0.719172 0.303467 0.960011 9 6 0 1.956606 -0.536498 0.461676 10 8 0 1.010213 -1.097076 0.964083 11 8 0 3.030823 -1.238004 -0.043563 12 6 0 -2.284734 0.687095 -0.530483 13 8 0 -2.742337 1.091524 -1.576448 14 8 0 -3.047600 -0.022438 0.369793 15 6 0 -4.427508 -0.275455 -0.007670 16 1 0 -4.949460 0.674932 -0.156311 17 1 0 -4.452415 -0.878156 -0.920970 18 1 0 -4.811854 -0.825729 0.857738 19 6 0 2.950791 -2.687461 0.025581 20 1 0 2.739139 -3.002975 1.052501 21 1 0 2.168912 -3.036382 -0.656029 22 1 0 3.948794 -2.996275 -0.302868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096657 0.000000 3 C 1.337298 2.126825 0.000000 4 H 2.108099 2.450082 1.101136 0.000000 5 C 2.513514 3.500018 1.466892 2.154964 0.000000 6 H 3.326326 4.214415 2.168254 2.482309 1.101484 7 C 3.166712 4.227010 2.485050 3.294016 1.337772 8 H 3.084611 4.087581 2.799420 3.694035 2.153263 9 C 1.478922 2.164209 2.498760 3.484330 3.075051 10 O 2.439343 3.225859 3.134863 4.189232 3.265455 11 O 2.315489 2.520665 3.478441 4.331270 4.173091 12 C 4.600982 5.674041 3.834060 4.521526 2.446842 13 O 5.323860 6.377644 4.403105 4.940866 2.936242 14 O 5.363421 6.421264 4.803269 5.558661 3.576478 15 C 6.773204 7.843296 6.154981 6.857837 4.832374 16 H 7.202248 8.253834 6.412068 6.967661 5.047992 17 H 7.028919 8.121749 6.451623 7.206554 5.084519 18 H 7.277054 8.318352 6.788104 7.532412 5.572872 19 C 3.676714 3.931159 4.774905 5.707953 5.220281 20 H 4.013250 4.250014 5.150535 6.102708 5.588510 21 H 4.060381 4.539395 4.940637 5.942149 5.089518 22 H 4.307291 4.337746 5.462106 6.294403 6.045114 6 7 8 9 10 6 H 0.000000 7 C 2.124702 0.000000 8 H 3.127823 1.100999 0.000000 9 C 3.974810 3.217136 2.848450 0.000000 10 O 4.249359 2.890672 2.225379 1.209265 0.000000 11 O 4.900966 4.461688 4.176812 1.378883 2.262316 12 C 2.673628 1.479617 2.195387 4.524436 4.034064 13 O 2.676800 2.435614 3.338840 5.374427 5.032485 14 O 3.999821 2.322711 2.424077 5.031379 4.239561 15 C 5.041500 3.681075 3.875992 6.406663 5.584637 16 H 5.105241 4.037865 4.390842 7.038693 6.317673 17 H 5.173553 4.038590 4.344125 6.565362 5.782875 18 H 5.926925 4.315931 4.246833 6.786204 5.829356 19 C 5.948951 5.233828 4.825707 2.409403 2.678797 20 H 6.444792 5.403151 4.785503 2.654231 2.574773 21 H 5.719132 4.998851 4.701831 2.746590 2.779974 22 H 6.697196 6.203794 5.854321 3.256354 3.721207 11 12 13 14 15 11 O 0.000000 12 C 5.674349 0.000000 13 O 6.411382 1.211200 0.000000 14 O 6.212543 1.376916 2.263173 0.000000 15 C 7.520272 2.406515 2.677592 1.452805 0.000000 16 H 8.207127 2.690895 2.657391 2.092887 1.094423 17 H 7.543088 2.702097 2.689546 2.090891 1.094525 18 H 7.905055 3.256091 3.726127 1.998989 1.095196 19 C 1.453310 6.253604 7.018471 6.572787 7.762614 20 H 2.097989 6.431311 7.329590 6.544925 7.741070 21 H 2.086185 5.806463 6.481293 6.111316 7.180240 22 H 2.000356 7.244025 7.943762 7.631888 8.812062 16 17 18 19 20 16 H 0.000000 17 H 1.801066 0.000000 18 H 1.816374 1.815419 0.000000 19 C 8.587941 7.679649 8.026032 0.000000 20 H 8.608297 7.754218 7.861032 1.094947 0.000000 21 H 8.043307 6.969226 7.477270 1.094382 1.801485 22 H 9.626949 8.686126 9.099848 1.095105 1.816682 21 22 21 H 0.000000 22 H 1.815024 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 -2.087700 1.380861 -0.451301 2 1 0 -3.033565 1.850637 -0.746777 3 6 0 -0.984134 2.105627 -0.238647 4 1 0 -1.017989 3.196245 -0.386651 5 6 0 0.322248 1.621900 0.220862 6 1 0 0.769576 2.218709 1.031407 7 6 0 0.969768 0.571174 -0.295209 8 1 0 0.558554 -0.069458 -1.090629 9 6 0 -2.179124 -0.087887 -0.304218 10 8 0 -1.447032 -0.957943 -0.715757 11 8 0 -3.335538 -0.379965 0.387675 12 6 0 2.307220 0.191227 0.210884 13 8 0 2.947187 0.664762 1.123690 14 8 0 2.787901 -0.851929 -0.548503 15 6 0 4.097487 -1.366879 -0.187319 16 1 0 4.842962 -0.569924 -0.270339 17 1 0 4.066236 -1.763509 0.832334 18 1 0 4.253779 -2.156355 -0.930121 19 6 0 -3.610684 -1.786454 0.628912 20 1 0 -3.580903 -2.341740 -0.314317 21 1 0 -2.872384 -2.180492 1.334121 22 1 0 -4.616897 -1.760927 1.060349 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6652439 0.4221352 0.3632594 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 403.0211429889 Hartrees. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\Reactant\jjb215_fw_reactant_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000033 0.000029 -0.000009 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=907364. 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) = -0.224985424686 A.U. after 10 cycles NFock= 9 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 -0.000001717 0.000000205 0.000000405 2 1 0.000000733 0.000000170 0.000000076 3 6 -0.000003103 -0.000001694 -0.000000058 4 1 0.000000933 0.000002626 -0.000000354 5 6 0.000005346 -0.000002099 0.000005189 6 1 -0.000003049 0.000000926 -0.000003533 7 6 -0.000002956 0.000000644 0.000000457 8 1 0.000000681 -0.000000100 -0.000000551 9 6 0.000003327 -0.000000307 -0.000002911 10 8 -0.000002651 -0.000000814 0.000001383 11 8 0.000001854 0.000003879 0.000001347 12 6 -0.000003109 0.000000406 -0.000006431 13 8 0.000001860 -0.000000818 0.000005404 14 8 -0.000004158 -0.000002694 -0.000001522 15 6 0.000009068 0.000004367 -0.000004132 16 1 -0.000000718 -0.000000668 0.000001029 17 1 0.000000748 -0.000000277 0.000002411 18 1 -0.000001132 0.000000047 0.000001991 19 6 -0.000008083 -0.000005226 -0.000000457 20 1 0.000001225 0.000000427 -0.000001517 21 1 0.000002058 0.000000729 0.000002498 22 1 0.000002843 0.000000272 -0.000000724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009068 RMS 0.000002824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000008507 RMS 0.000001819 Search for a local minimum. Step number 36 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 19 21 23 24 25 26 27 28 29 30 31 32 33 34 35 36 DE= -4.17D-08 DEPred=-4.99D-08 R= 8.37D-01 Trust test= 8.37D-01 RLast= 2.59D-02 DXMaxT set to 2.38D-01 ITU= 0 0 1 0 0 0 0 0 0 1 1 1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 1 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00008 0.00092 0.00135 0.00308 0.00980 Eigenvalues --- 0.01901 0.01973 0.02078 0.02096 0.02360 Eigenvalues --- 0.02686 0.03046 0.03885 0.05125 0.05857 Eigenvalues --- 0.10043 0.10402 0.10843 0.10903 0.12738 Eigenvalues --- 0.15333 0.15616 0.15863 0.15940 0.16000 Eigenvalues --- 0.16025 0.16155 0.16191 0.16551 0.17205 Eigenvalues --- 0.21234 0.21850 0.22152 0.24319 0.24876 Eigenvalues --- 0.25039 0.25176 0.26967 0.28000 0.32550 Eigenvalues --- 0.33730 0.34036 0.34092 0.34152 0.34236 Eigenvalues --- 0.34307 0.34325 0.34343 0.34574 0.34850 Eigenvalues --- 0.36499 0.37647 0.39407 0.40212 0.45974 Eigenvalues --- 0.50486 0.59214 0.83542 0.97821 1.01039 Eigenvalue 1 is 8.09D-05 Eigenvector: D23 D24 D25 D28 D29 1 0.48292 0.48145 0.46863 0.32505 0.32453 D30 A28 D22 A27 D21 1 0.31514 -0.03137 0.02952 0.02739 0.02261 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-4.72920289D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.07136 -0.07603 -0.01554 0.00713 0.01307 Iteration 1 RMS(Cart)= 0.00034539 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07238 0.00000 0.00000 0.00000 0.00000 2.07238 R2 2.52713 0.00000 0.00000 0.00000 0.00000 2.52713 R3 2.79476 0.00000 0.00000 0.00000 0.00000 2.79476 R4 2.08085 0.00000 0.00001 0.00001 0.00001 2.08086 R5 2.77202 0.00000 0.00000 -0.00001 -0.00001 2.77202 R6 2.08150 0.00000 0.00000 0.00001 0.00001 2.08152 R7 2.52802 0.00000 0.00000 0.00000 0.00000 2.52802 R8 2.08059 0.00000 0.00000 0.00000 0.00000 2.08059 R9 2.79607 0.00000 0.00000 -0.00001 -0.00001 2.79606 R10 2.28518 0.00000 0.00000 0.00000 0.00001 2.28518 R11 2.60571 0.00000 -0.00001 0.00000 -0.00001 2.60570 R12 2.74636 0.00000 0.00000 0.00002 0.00002 2.74637 R13 2.28884 -0.00001 0.00000 -0.00001 -0.00001 2.28883 R14 2.60199 0.00000 0.00000 0.00000 0.00000 2.60199 R15 2.74540 -0.00001 0.00000 -0.00002 -0.00002 2.74538 R16 2.06816 0.00000 0.00000 0.00000 0.00000 2.06816 R17 2.06835 0.00000 0.00000 -0.00001 0.00000 2.06835 R18 2.06962 0.00000 0.00000 0.00001 0.00001 2.06963 R19 2.06915 0.00000 0.00000 0.00000 -0.00001 2.06914 R20 2.06808 0.00000 0.00000 -0.00001 -0.00001 2.06808 R21 2.06945 0.00000 0.00000 0.00001 0.00001 2.06946 A1 2.12050 0.00000 0.00000 0.00000 0.00000 2.12050 A2 1.98112 0.00000 0.00000 0.00000 0.00000 1.98112 A3 2.18149 0.00000 0.00000 0.00000 0.00000 2.18148 A4 2.08293 0.00000 0.00000 0.00000 0.00000 2.08294 A5 2.22184 0.00000 0.00000 -0.00001 -0.00001 2.22183 A6 1.97806 0.00000 0.00000 0.00001 0.00000 1.97806 A7 1.99711 0.00000 0.00000 0.00001 0.00002 1.99712 A8 2.17636 0.00000 0.00000 0.00000 0.00000 2.17636 A9 2.10932 0.00000 0.00000 -0.00001 -0.00002 2.10930 A10 2.15908 0.00000 0.00000 0.00000 0.00000 2.15908 A11 2.10280 0.00000 0.00000 0.00000 0.00000 2.10280 A12 2.02117 0.00000 0.00000 0.00000 0.00001 2.02117 A13 2.26956 0.00000 0.00000 -0.00001 -0.00002 2.26954 A14 1.88821 0.00000 0.00000 0.00001 0.00002 1.88823 A15 2.12479 0.00000 0.00000 0.00000 0.00000 2.12479 A16 2.03428 0.00000 -0.00001 0.00001 0.00000 2.03428 A17 2.25879 0.00000 0.00000 0.00000 0.00001 2.25880 A18 1.89807 0.00000 0.00000 -0.00001 -0.00001 1.89805 A19 2.12631 0.00000 0.00000 0.00001 0.00001 2.12632 A20 2.03321 0.00000 0.00000 -0.00001 -0.00001 2.03320 A21 1.91457 0.00000 -0.00003 0.00001 -0.00002 1.91455 A22 1.91167 0.00000 0.00003 -0.00001 0.00002 1.91169 A23 1.78803 0.00000 0.00000 0.00000 0.00000 1.78803 A24 1.93264 0.00000 0.00000 0.00001 0.00001 1.93265 A25 1.95656 0.00000 0.00000 -0.00001 -0.00002 1.95655 A26 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A27 1.92054 0.00000 -0.00004 0.00000 -0.00004 1.92050 A28 1.90466 0.00000 0.00005 0.00000 0.00005 1.90471 A29 1.78932 0.00000 -0.00001 0.00000 -0.00001 1.78931 A30 1.93281 0.00000 0.00000 0.00000 0.00000 1.93281 A31 1.95648 0.00000 0.00000 0.00000 0.00000 1.95647 A32 1.95453 0.00000 0.00000 0.00000 0.00001 1.95454 D1 -0.02608 0.00000 0.00000 0.00001 0.00000 -0.02608 D2 3.08500 0.00000 0.00000 0.00000 0.00000 3.08501 D3 3.13023 0.00000 -0.00001 0.00001 0.00000 3.13023 D4 -0.04187 0.00000 0.00000 0.00000 0.00000 -0.04187 D5 2.32764 0.00000 -0.00007 -0.00006 -0.00013 2.32751 D6 -0.77579 0.00000 -0.00008 -0.00006 -0.00014 -0.77593 D7 -0.82764 0.00000 -0.00006 -0.00006 -0.00012 -0.82776 D8 2.35212 0.00000 -0.00007 -0.00006 -0.00014 2.35198 D9 -2.32367 0.00000 0.00000 -0.00001 0.00000 -2.32367 D10 0.84813 0.00000 0.00000 -0.00001 -0.00001 0.84813 D11 0.78897 0.00000 0.00001 -0.00002 -0.00001 0.78896 D12 -2.32242 0.00000 0.00001 -0.00002 -0.00001 -2.32243 D13 -0.05486 0.00000 -0.00001 0.00000 -0.00001 -0.05487 D14 3.10549 0.00000 0.00000 0.00000 0.00000 3.10549 D15 3.11877 0.00000 -0.00001 0.00000 -0.00001 3.11876 D16 -0.00406 0.00000 -0.00001 0.00000 -0.00001 -0.00407 D17 0.06920 0.00000 -0.00005 0.00005 0.00000 0.06921 D18 -3.06583 0.00000 -0.00005 0.00007 0.00002 -3.06581 D19 -3.05505 0.00000 -0.00004 0.00005 0.00001 -3.05504 D20 0.09310 0.00000 -0.00005 0.00007 0.00003 0.09312 D21 3.13573 0.00000 -0.00004 0.00001 -0.00003 3.13570 D22 0.02850 0.00000 -0.00005 0.00001 -0.00004 0.02846 D23 -0.93232 0.00000 -0.00077 0.00002 -0.00074 -0.93306 D24 1.19181 0.00000 -0.00076 0.00002 -0.00073 1.19107 D25 -3.01656 0.00000 -0.00074 0.00003 -0.00071 -3.01728 D26 -3.13482 0.00000 -0.00003 0.00000 -0.00003 -3.13484 D27 0.01274 0.00000 -0.00003 0.00001 -0.00002 0.01272 D28 -1.04568 0.00000 -0.00049 0.00018 -0.00031 -1.04599 D29 1.07893 0.00000 -0.00049 0.00020 -0.00029 1.07864 D30 -3.12660 0.00000 -0.00047 0.00019 -0.00028 -3.12689 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001541 0.001800 YES RMS Displacement 0.000345 0.001200 YES Predicted change in Energy=-7.065606D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0967 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3373 -DE/DX = 0.0 ! ! R3 R(1,9) 1.4789 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1011 -DE/DX = 0.0 ! ! R5 R(3,5) 1.4669 -DE/DX = 0.0 ! ! R6 R(5,6) 1.1015 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3378 -DE/DX = 0.0 ! ! R8 R(7,8) 1.101 -DE/DX = 0.0 ! ! R9 R(7,12) 1.4796 -DE/DX = 0.0 ! ! R10 R(9,10) 1.2093 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3789 -DE/DX = 0.0 ! ! R12 R(11,19) 1.4533 -DE/DX = 0.0 ! ! R13 R(12,13) 1.2112 -DE/DX = 0.0 ! ! R14 R(12,14) 1.3769 -DE/DX = 0.0 ! ! R15 R(14,15) 1.4528 -DE/DX = 0.0 ! ! R16 R(15,16) 1.0944 -DE/DX = 0.0 ! ! R17 R(15,17) 1.0945 -DE/DX = 0.0 ! ! R18 R(15,18) 1.0952 -DE/DX = 0.0 ! ! R19 R(19,20) 1.0949 -DE/DX = 0.0 ! ! R20 R(19,21) 1.0944 -DE/DX = 0.0 ! ! R21 R(19,22) 1.0951 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.4958 -DE/DX = 0.0 ! ! A2 A(2,1,9) 113.5095 -DE/DX = 0.0 ! ! A3 A(3,1,9) 124.99 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.3433 -DE/DX = 0.0 ! ! A5 A(1,3,5) 127.302 -DE/DX = 0.0 ! ! A6 A(4,3,5) 113.3346 -DE/DX = 0.0 ! ! A7 A(3,5,6) 114.4259 -DE/DX = 0.0 ! ! A8 A(3,5,7) 124.6964 -DE/DX = 0.0 ! ! A9 A(6,5,7) 120.855 -DE/DX = 0.0 ! ! A10 A(5,7,8) 123.7061 -DE/DX = 0.0 ! ! A11 A(5,7,12) 120.4815 -DE/DX = 0.0 ! ! A12 A(8,7,12) 115.8044 -DE/DX = 0.0 ! ! A13 A(1,9,10) 130.0361 -DE/DX = 0.0 ! ! A14 A(1,9,11) 108.1866 -DE/DX = 0.0 ! ! A15 A(10,9,11) 121.7415 -DE/DX = 0.0 ! ! A16 A(9,11,19) 116.5556 -DE/DX = 0.0 ! ! A17 A(7,12,13) 129.4191 -DE/DX = 0.0 ! ! A18 A(7,12,14) 108.7512 -DE/DX = 0.0 ! ! A19 A(13,12,14) 121.8286 -DE/DX = 0.0 ! ! A20 A(12,14,15) 116.4942 -DE/DX = 0.0 ! ! A21 A(14,15,16) 109.6966 -DE/DX = 0.0 ! ! A22 A(14,15,17) 109.5307 -DE/DX = 0.0 ! ! A23 A(14,15,18) 102.4466 -DE/DX = 0.0 ! ! A24 A(16,15,17) 110.732 -DE/DX = 0.0 ! ! A25 A(16,15,18) 112.1027 -DE/DX = 0.0 ! ! A26 A(17,15,18) 112.0055 -DE/DX = 0.0 ! ! A27 A(11,19,20) 110.0388 -DE/DX = 0.0 ! ! A28 A(11,19,21) 109.1289 -DE/DX = 0.0 ! ! A29 A(11,19,22) 102.5207 -DE/DX = 0.0 ! ! A30 A(20,19,21) 110.7418 -DE/DX = 0.0 ! ! A31 A(20,19,22) 112.098 -DE/DX = 0.0 ! ! A32 A(21,19,22) 111.9866 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -1.4944 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 176.7577 -DE/DX = 0.0 ! ! D3 D(9,1,3,4) 179.3489 -DE/DX = 0.0 ! ! D4 D(9,1,3,5) -2.399 -DE/DX = 0.0 ! ! D5 D(2,1,9,10) 133.3639 -DE/DX = 0.0 ! ! D6 D(2,1,9,11) -44.4494 -DE/DX = 0.0 ! ! D7 D(3,1,9,10) -47.4203 -DE/DX = 0.0 ! ! D8 D(3,1,9,11) 134.7664 -DE/DX = 0.0 ! ! D9 D(1,3,5,6) -133.1363 -DE/DX = 0.0 ! ! D10 D(1,3,5,7) 48.5945 -DE/DX = 0.0 ! ! D11 D(4,3,5,6) 45.2044 -DE/DX = 0.0 ! ! D12 D(4,3,5,7) -133.0649 -DE/DX = 0.0 ! ! D13 D(3,5,7,8) -3.1431 -DE/DX = 0.0 ! ! D14 D(3,5,7,12) 177.9317 -DE/DX = 0.0 ! ! D15 D(6,5,7,8) 178.6925 -DE/DX = 0.0 ! ! D16 D(6,5,7,12) -0.2327 -DE/DX = 0.0 ! ! D17 D(5,7,12,13) 3.9651 -DE/DX = 0.0 ! ! D18 D(5,7,12,14) -175.6592 -DE/DX = 0.0 ! ! D19 D(8,7,12,13) -175.0417 -DE/DX = 0.0 ! ! D20 D(8,7,12,14) 5.334 -DE/DX = 0.0 ! ! D21 D(1,9,11,19) 179.6644 -DE/DX = 0.0 ! ! D22 D(10,9,11,19) 1.633 -DE/DX = 0.0 ! ! D23 D(9,11,19,20) -53.4178 -DE/DX = 0.0 ! ! D24 D(9,11,19,21) 68.2854 -DE/DX = 0.0 ! ! D25 D(9,11,19,22) -172.8364 -DE/DX = 0.0 ! ! D26 D(7,12,14,15) -179.6117 -DE/DX = 0.0 ! ! D27 D(13,12,14,15) 0.7299 -DE/DX = 0.0 ! ! D28 D(12,14,15,16) -59.9133 -DE/DX = 0.0 ! ! D29 D(12,14,15,17) 61.818 -DE/DX = 0.0 ! ! D30 D(12,14,15,18) -179.1412 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.234150 0.907801 0.306182 2 1 0 3.254075 1.190656 0.593241 3 6 0 1.361061 1.811559 -0.151314 4 1 0 1.663735 2.868109 -0.219084 5 6 0 -0.003448 1.566160 -0.630551 6 1 0 -0.248207 2.063397 -1.582452 7 6 0 -0.918596 0.836844 0.017706 8 1 0 -0.719172 0.303467 0.960011 9 6 0 1.956606 -0.536498 0.461676 10 8 0 1.010213 -1.097076 0.964083 11 8 0 3.030823 -1.238004 -0.043563 12 6 0 -2.284734 0.687095 -0.530483 13 8 0 -2.742337 1.091524 -1.576448 14 8 0 -3.047600 -0.022438 0.369793 15 6 0 -4.427508 -0.275455 -0.007670 16 1 0 -4.949460 0.674932 -0.156311 17 1 0 -4.452415 -0.878156 -0.920970 18 1 0 -4.811854 -0.825729 0.857738 19 6 0 2.950791 -2.687461 0.025581 20 1 0 2.739139 -3.002975 1.052501 21 1 0 2.168912 -3.036382 -0.656029 22 1 0 3.948794 -2.996275 -0.302868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096657 0.000000 3 C 1.337298 2.126825 0.000000 4 H 2.108099 2.450082 1.101136 0.000000 5 C 2.513514 3.500018 1.466892 2.154964 0.000000 6 H 3.326326 4.214415 2.168254 2.482309 1.101484 7 C 3.166712 4.227010 2.485050 3.294016 1.337772 8 H 3.084611 4.087581 2.799420 3.694035 2.153263 9 C 1.478922 2.164209 2.498760 3.484330 3.075051 10 O 2.439343 3.225859 3.134863 4.189232 3.265455 11 O 2.315489 2.520665 3.478441 4.331270 4.173091 12 C 4.600982 5.674041 3.834060 4.521526 2.446842 13 O 5.323860 6.377644 4.403105 4.940866 2.936242 14 O 5.363421 6.421264 4.803269 5.558661 3.576478 15 C 6.773204 7.843296 6.154981 6.857837 4.832374 16 H 7.202248 8.253834 6.412068 6.967661 5.047992 17 H 7.028919 8.121749 6.451623 7.206554 5.084519 18 H 7.277054 8.318352 6.788104 7.532412 5.572872 19 C 3.676714 3.931159 4.774905 5.707953 5.220281 20 H 4.013250 4.250014 5.150535 6.102708 5.588510 21 H 4.060381 4.539395 4.940637 5.942149 5.089518 22 H 4.307291 4.337746 5.462106 6.294403 6.045114 6 7 8 9 10 6 H 0.000000 7 C 2.124702 0.000000 8 H 3.127823 1.100999 0.000000 9 C 3.974810 3.217136 2.848450 0.000000 10 O 4.249359 2.890672 2.225379 1.209265 0.000000 11 O 4.900966 4.461688 4.176812 1.378883 2.262316 12 C 2.673628 1.479617 2.195387 4.524436 4.034064 13 O 2.676800 2.435614 3.338840 5.374427 5.032485 14 O 3.999821 2.322711 2.424077 5.031379 4.239561 15 C 5.041500 3.681075 3.875992 6.406663 5.584637 16 H 5.105241 4.037865 4.390842 7.038693 6.317673 17 H 5.173553 4.038590 4.344125 6.565362 5.782875 18 H 5.926925 4.315931 4.246833 6.786204 5.829356 19 C 5.948951 5.233828 4.825707 2.409403 2.678797 20 H 6.444792 5.403151 4.785503 2.654231 2.574773 21 H 5.719132 4.998851 4.701831 2.746590 2.779974 22 H 6.697196 6.203794 5.854321 3.256354 3.721207 11 12 13 14 15 11 O 0.000000 12 C 5.674349 0.000000 13 O 6.411382 1.211200 0.000000 14 O 6.212543 1.376916 2.263173 0.000000 15 C 7.520272 2.406515 2.677592 1.452805 0.000000 16 H 8.207127 2.690895 2.657391 2.092887 1.094423 17 H 7.543088 2.702097 2.689546 2.090891 1.094525 18 H 7.905055 3.256091 3.726127 1.998989 1.095196 19 C 1.453310 6.253604 7.018471 6.572787 7.762614 20 H 2.097989 6.431311 7.329590 6.544925 7.741070 21 H 2.086185 5.806463 6.481293 6.111316 7.180240 22 H 2.000356 7.244025 7.943762 7.631888 8.812062 16 17 18 19 20 16 H 0.000000 17 H 1.801066 0.000000 18 H 1.816374 1.815419 0.000000 19 C 8.587941 7.679649 8.026032 0.000000 20 H 8.608297 7.754218 7.861032 1.094947 0.000000 21 H 8.043307 6.969226 7.477270 1.094382 1.801485 22 H 9.626949 8.686126 9.099848 1.095105 1.816682 21 22 21 H 0.000000 22 H 1.815024 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 -2.087700 1.380861 -0.451301 2 1 0 -3.033565 1.850637 -0.746777 3 6 0 -0.984134 2.105627 -0.238647 4 1 0 -1.017989 3.196245 -0.386651 5 6 0 0.322248 1.621900 0.220862 6 1 0 0.769576 2.218709 1.031407 7 6 0 0.969768 0.571174 -0.295209 8 1 0 0.558554 -0.069458 -1.090629 9 6 0 -2.179124 -0.087887 -0.304218 10 8 0 -1.447032 -0.957943 -0.715757 11 8 0 -3.335538 -0.379965 0.387675 12 6 0 2.307220 0.191227 0.210884 13 8 0 2.947187 0.664762 1.123690 14 8 0 2.787901 -0.851929 -0.548503 15 6 0 4.097487 -1.366879 -0.187319 16 1 0 4.842962 -0.569924 -0.270339 17 1 0 4.066236 -1.763509 0.832334 18 1 0 4.253779 -2.156355 -0.930121 19 6 0 -3.610684 -1.786454 0.628912 20 1 0 -3.580903 -2.341740 -0.314317 21 1 0 -2.872384 -2.180492 1.334121 22 1 0 -4.616897 -1.760927 1.060349 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6652439 0.4221352 0.3632594 ********************************************************************** 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 -- -1.18619 -1.17739 -1.12520 -1.11937 -1.07573 Alpha occ. eigenvalues -- -1.01967 -0.96911 -0.93445 -0.86725 -0.81361 Alpha occ. eigenvalues -- -0.75098 -0.68809 -0.68288 -0.64340 -0.62415 Alpha occ. eigenvalues -- -0.61689 -0.61099 -0.60486 -0.58216 -0.54981 Alpha occ. eigenvalues -- -0.53629 -0.52798 -0.52667 -0.50921 -0.49680 Alpha occ. eigenvalues -- -0.48041 -0.47216 -0.44099 -0.42222 -0.41484 Alpha occ. eigenvalues -- -0.41323 -0.40141 -0.39114 Alpha virt. eigenvalues -- -0.03608 0.00150 0.03103 0.04601 0.04855 Alpha virt. eigenvalues -- 0.05422 0.10352 0.10936 0.12433 0.12892 Alpha virt. eigenvalues -- 0.13785 0.16017 0.16582 0.16857 0.17450 Alpha virt. eigenvalues -- 0.18608 0.18847 0.18858 0.19098 0.19394 Alpha virt. eigenvalues -- 0.19570 0.19625 0.20474 0.20974 0.21712 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18619 -1.17739 -1.12520 -1.11937 -1.07573 1 1 C 1S 0.11330 -0.00254 0.01781 -0.02018 0.40417 2 1PX 0.01771 0.00146 -0.05414 -0.00874 0.12517 3 1PY -0.09351 0.00054 -0.02462 -0.00294 0.03871 4 1PZ 0.00322 0.00016 0.01906 -0.00299 0.03523 5 2 H 1S 0.02957 -0.00138 0.02361 -0.00605 0.13512 6 3 C 1S 0.04728 0.00331 -0.03917 -0.03583 0.49214 7 1PX -0.01058 0.00787 -0.01155 -0.00861 -0.00265 8 1PY -0.03522 -0.00268 0.01013 0.00699 -0.10314 9 1PZ -0.00239 0.00196 0.00399 -0.00386 0.00943 10 4 H 1S 0.00807 0.00097 -0.01222 -0.01268 0.17333 11 5 C 1S 0.03415 0.05600 -0.04524 -0.06306 0.44851 12 1PX -0.01241 0.03660 0.00560 -0.00689 -0.06230 13 1PY -0.01071 -0.02455 0.00837 0.00537 -0.04457 14 1PZ -0.00855 0.00156 0.00954 -0.00071 -0.07099 15 6 H 1S 0.00828 0.03100 -0.01377 -0.03015 0.15303 16 7 C 1S 0.02922 0.11984 -0.03935 -0.00361 0.33494 17 1PX -0.01376 0.08232 0.01297 0.02966 -0.06772 18 1PY 0.00329 -0.00113 -0.00691 -0.05484 0.09428 19 1PZ 0.00066 0.05197 -0.00149 -0.03377 0.04212 20 8 H 1S 0.02189 0.02674 -0.02353 0.02033 0.12153 21 9 C 1S 0.50054 -0.00660 0.07598 -0.00476 0.11095 22 1PX 0.12400 0.00071 -0.31349 0.00496 -0.02541 23 1PY -0.23348 0.00268 0.04178 -0.00949 0.18787 24 1PZ -0.06691 0.00011 0.18160 -0.00402 0.02827 25 10 O 1S 0.64685 -0.00603 -0.33904 0.01342 -0.16438 26 1PX -0.21261 0.00335 0.00671 -0.00089 0.03676 27 1PY 0.23237 -0.00212 -0.09853 0.00128 0.01886 28 1PZ 0.12079 -0.00149 -0.00330 0.00043 -0.01111 29 11 O 1S 0.25518 -0.00639 0.76210 -0.01009 0.01187 30 1PX 0.13203 -0.00231 0.11343 -0.00263 0.03873 31 1PY -0.06017 0.00096 -0.10888 -0.00127 0.07529 32 1PZ -0.07516 0.00143 -0.06079 0.00127 -0.02195 33 12 C 1S 0.00868 0.50367 -0.00394 0.06139 0.07970 34 1PX -0.00462 0.18355 0.01345 0.02533 -0.11402 35 1PY 0.00147 0.06187 -0.00435 -0.26372 0.00071 36 1PZ -0.00084 0.18411 0.00414 -0.25465 -0.07734 37 13 O 1S 0.00277 0.63877 0.00865 -0.34489 -0.12226 38 1PX -0.00246 -0.16651 0.00173 0.09075 -0.01244 39 1PY -0.00059 -0.14105 -0.00277 -0.00843 0.01915 40 1PZ -0.00206 -0.25655 -0.00177 0.05190 0.01052 41 14 O 1S 0.00180 0.26773 0.01233 0.75842 0.03439 42 1PX -0.00202 0.03001 0.00617 0.07734 -0.04499 43 1PY 0.00189 0.10313 -0.00094 0.07189 0.03100 44 1PZ 0.00081 0.12723 0.00306 0.12841 0.00158 45 15 C 1S -0.00060 0.10547 0.00787 0.24865 -0.03262 46 1PX -0.00004 -0.06197 -0.00347 -0.15456 0.00176 47 1PY 0.00017 0.05098 0.00182 0.07266 -0.00107 48 1PZ 0.00019 0.01033 -0.00052 -0.03021 0.00017 49 16 H 1S -0.00016 0.04975 0.00308 0.08964 -0.01406 50 17 H 1S -0.00014 0.04891 0.00304 0.08966 -0.01395 51 18 H 1S -0.00031 0.02528 0.00277 0.08620 -0.01339 52 19 C 1S 0.10098 -0.00208 0.24816 -0.00116 -0.06685 53 1PX 0.04431 -0.00076 0.04774 -0.00044 -0.00259 54 1PY 0.05681 -0.00133 0.16304 -0.00165 -0.01181 55 1PZ -0.02990 0.00056 -0.03731 0.00028 0.00347 56 20 H 1S 0.05032 -0.00094 0.08963 -0.00025 -0.02848 57 21 H 1S 0.04488 -0.00084 0.08942 -0.00034 -0.02681 58 22 H 1S 0.02394 -0.00055 0.08573 -0.00034 -0.02716 6 7 8 9 10 O O O O O Eigenvalues -- -1.01967 -0.96911 -0.93445 -0.86725 -0.81361 1 1 C 1S -0.38322 -0.06541 -0.22222 0.25075 0.05981 2 1PX -0.01339 0.12024 -0.06880 -0.10571 0.08752 3 1PY 0.01666 0.14643 -0.11201 -0.13756 0.26633 4 1PZ -0.01724 -0.00016 0.00747 -0.02666 -0.01456 5 2 H 1S -0.15768 -0.04764 -0.09324 0.13008 0.05099 6 3 C 1S -0.18073 0.24809 -0.18546 -0.24457 0.19075 7 1PX 0.17711 0.06989 0.16424 -0.17059 -0.18596 8 1PY 0.03398 0.01816 -0.00173 -0.09584 0.08097 9 1PZ 0.03129 0.01812 0.04301 -0.05593 -0.06775 10 4 H 1S -0.06835 0.11605 -0.08809 -0.15309 0.13799 11 5 C 1S 0.26345 0.19305 0.23434 -0.19001 -0.24847 12 1PX 0.14404 -0.08925 0.10240 0.14243 -0.03935 13 1PY -0.11393 0.06252 -0.07292 -0.16126 0.01227 14 1PZ -0.02733 -0.01455 -0.00728 -0.01570 -0.02431 15 6 H 1S 0.10444 0.07899 0.10113 -0.10605 -0.12554 16 7 C 1S 0.43729 -0.09366 0.18591 0.22680 0.05148 17 1PX 0.04484 -0.12591 -0.08379 0.09677 0.17956 18 1PY 0.03890 0.09848 0.11660 -0.07889 -0.16425 19 1PZ 0.05500 0.00571 0.04890 0.00573 -0.03533 20 8 H 1S 0.15135 -0.04587 0.04236 0.10043 0.05235 21 9 C 1S -0.20227 -0.22385 0.06869 0.17919 -0.25508 22 1PX 0.03834 0.10839 -0.08761 0.02489 0.03716 23 1PY -0.17507 -0.10048 -0.04125 0.18443 -0.10274 24 1PZ -0.00972 -0.04255 0.05238 -0.04470 -0.01100 25 10 O 1S 0.10440 0.09770 -0.01663 -0.15091 0.22529 26 1PX 0.01641 0.03011 -0.02090 -0.01155 0.08598 27 1PY -0.04897 -0.04686 0.00295 0.08227 -0.10276 28 1PZ -0.00067 -0.01032 0.01471 -0.00315 -0.04307 29 11 O 1S 0.04667 -0.04667 0.12005 -0.22997 0.23492 30 1PX -0.09002 -0.16663 0.11648 0.01080 -0.14333 31 1PY -0.15608 -0.24819 0.16377 -0.02950 -0.04527 32 1PZ 0.06305 0.11671 -0.07765 -0.01316 0.08829 33 12 C 1S 0.21438 -0.20486 -0.10305 0.14198 0.24613 34 1PX -0.19908 0.08033 -0.06140 -0.14848 -0.09420 35 1PY 0.00536 0.05132 0.10086 0.05835 -0.01087 36 1PZ -0.13137 0.10584 0.06086 -0.03417 -0.07069 37 13 O 1S -0.18135 0.09479 -0.00674 -0.12127 -0.18183 38 1PX -0.04831 0.03490 -0.00418 -0.05578 -0.06212 39 1PY 0.02065 0.01235 0.03305 0.00216 -0.04994 40 1PZ -0.01247 0.03549 0.03001 -0.03279 -0.09055 41 14 O 1S -0.01917 -0.02586 -0.11683 -0.20088 -0.25028 42 1PX -0.16283 0.21960 0.21429 0.03040 -0.06904 43 1PY 0.10990 -0.16493 -0.16816 -0.00705 0.12231 44 1PZ 0.00309 -0.02239 -0.02916 0.01624 0.08299 45 15 C 1S -0.19336 0.33868 0.43058 0.27633 0.21307 46 1PX 0.02849 -0.01512 0.02439 0.09394 0.14935 47 1PY -0.00634 -0.00971 -0.03127 -0.04082 -0.03482 48 1PZ 0.01310 -0.02092 -0.01625 0.02254 0.06691 49 16 H 1S -0.07877 0.14253 0.18979 0.14293 0.13813 50 17 H 1S -0.07867 0.14252 0.18994 0.14330 0.13785 51 18 H 1S -0.08474 0.15984 0.21214 0.14205 0.10146 52 19 C 1S 0.19707 0.40527 -0.35695 0.30601 -0.19080 53 1PX -0.00188 -0.02106 0.02708 -0.02729 -0.00342 54 1PY 0.03635 0.01801 0.02645 -0.11935 0.15926 55 1PZ -0.00084 0.01216 -0.01728 0.02093 -0.00707 56 20 H 1S 0.07834 0.16974 -0.15825 0.16086 -0.12910 57 21 H 1S 0.07949 0.17352 -0.16103 0.16005 -0.12436 58 22 H 1S 0.08750 0.19253 -0.17652 0.15778 -0.08826 11 12 13 14 15 O O O O O Eigenvalues -- -0.75098 -0.68809 -0.68288 -0.64340 -0.62415 1 1 C 1S -0.19194 -0.18059 0.07507 -0.06664 0.05701 2 1PX 0.02731 0.17948 -0.21728 0.26457 0.11732 3 1PY -0.06697 0.11696 0.25537 -0.09682 0.09189 4 1PZ 0.05348 0.04543 -0.05448 0.07444 0.13942 5 2 H 1S -0.12665 -0.15852 0.22401 -0.21822 -0.03680 6 3 C 1S 0.14146 0.19052 0.00170 0.06815 -0.04618 7 1PX 0.18863 -0.02868 -0.15899 -0.05060 -0.14393 8 1PY 0.13320 0.09337 0.24359 -0.04949 -0.21973 9 1PZ 0.08922 -0.06541 -0.03327 0.01293 0.04088 10 4 H 1S 0.13453 0.15204 0.15934 0.00142 -0.17097 11 5 C 1S 0.09451 -0.22460 -0.00093 -0.08909 0.02309 12 1PX -0.12013 -0.12969 0.22343 -0.02171 0.02472 13 1PY 0.24804 -0.11368 0.07245 0.04873 -0.15097 14 1PZ 0.10082 -0.21940 0.15175 0.07796 0.01194 15 6 H 1S 0.13282 -0.26946 0.14998 0.00580 -0.03306 16 7 C 1S -0.23806 0.22798 -0.00520 -0.05904 -0.03021 17 1PX 0.14615 -0.05326 0.21658 0.20515 -0.10156 18 1PY -0.00965 -0.18236 0.07998 -0.04317 0.08834 19 1PZ 0.06089 -0.20938 0.17381 0.13016 0.10586 20 8 H 1S -0.16763 0.25442 -0.15546 -0.11454 -0.06838 21 9 C 1S 0.16086 0.04940 -0.07204 0.11448 -0.09287 22 1PX -0.09566 -0.08948 -0.20371 0.23670 0.03593 23 1PY -0.09300 -0.20754 -0.15671 0.00438 -0.01715 24 1PZ 0.07185 0.15605 0.01107 0.02453 0.34850 25 10 O 1S -0.17004 -0.13177 0.11010 -0.26387 0.17649 26 1PX -0.15857 -0.10067 -0.11235 -0.07238 0.21725 27 1PY 0.02558 -0.03255 -0.20732 0.28493 -0.22936 28 1PZ 0.08864 0.14765 -0.02727 0.16451 0.21478 29 11 O 1S -0.18585 -0.13994 -0.09352 0.00533 -0.01058 30 1PX 0.23376 0.30919 0.14012 -0.04771 0.30265 31 1PY 0.04600 -0.00224 0.05849 -0.20366 0.12271 32 1PZ -0.13121 -0.11618 -0.16899 0.19777 0.23839 33 12 C 1S 0.21798 -0.07607 0.04151 0.11712 0.02407 34 1PX 0.07243 -0.09043 -0.19035 -0.18814 0.07503 35 1PY -0.09068 0.02039 0.19171 0.18343 -0.02991 36 1PZ -0.05465 -0.02918 0.04377 0.08730 0.11611 37 13 O 1S -0.23127 0.19405 -0.06466 -0.15187 -0.16877 38 1PX -0.03544 0.05748 -0.17333 -0.26288 -0.07776 39 1PY -0.11079 0.07216 0.11806 0.06178 -0.13650 40 1PZ -0.14294 0.12096 -0.01318 -0.09213 -0.10784 41 14 O 1S -0.20906 0.05733 0.12380 0.08012 -0.05688 42 1PX -0.09838 -0.03505 0.10566 0.10369 0.13792 43 1PY 0.22903 -0.09064 -0.20091 -0.21704 -0.04146 44 1PZ 0.16663 -0.10971 -0.15520 -0.13442 0.15050 45 15 C 1S 0.09608 0.01250 -0.03091 -0.02047 -0.03950 46 1PX 0.14742 -0.00340 -0.12436 -0.13567 -0.12408 47 1PY 0.01179 -0.05043 -0.04390 -0.07763 0.06471 48 1PZ 0.11154 -0.05080 -0.13941 -0.16012 0.05414 49 16 H 1S 0.10352 -0.01379 -0.08164 -0.09906 -0.04923 50 17 H 1S 0.10051 -0.01001 -0.08410 -0.08614 -0.00238 51 18 H 1S 0.01042 0.05003 0.05030 0.08152 -0.08777 52 19 C 1S 0.07217 0.01609 0.02380 -0.05093 0.02178 53 1PX 0.05781 0.13812 0.05663 0.02467 0.20186 54 1PY -0.15360 -0.13607 -0.13642 0.20561 -0.12562 55 1PZ -0.02222 -0.04095 -0.06913 0.07557 0.20624 56 20 H 1S 0.09164 0.07309 0.09482 -0.13690 -0.05786 57 21 H 1S 0.08088 0.07830 0.03894 -0.03372 0.21645 58 22 H 1S -0.00252 -0.08191 -0.03810 -0.02010 -0.05785 16 17 18 19 20 O O O O O Eigenvalues -- -0.61689 -0.61099 -0.60486 -0.58216 -0.54981 1 1 C 1S -0.03316 0.00492 -0.09471 -0.04725 0.08296 2 1PX -0.05514 0.00532 0.05490 -0.31971 -0.23141 3 1PY -0.16970 -0.01334 -0.16320 0.00082 -0.09951 4 1PZ 0.10562 0.01882 0.00903 -0.12366 -0.09608 5 2 H 1S -0.04789 -0.00788 -0.12096 0.18237 0.17061 6 3 C 1S 0.02541 -0.00484 0.09435 -0.00399 -0.03891 7 1PX 0.12227 -0.00265 0.16673 0.10148 0.25612 8 1PY 0.08890 0.00564 0.01329 0.43924 -0.07234 9 1PZ 0.12095 -0.00795 -0.00246 -0.08626 0.06524 10 4 H 1S 0.06161 0.00189 0.05333 0.31115 -0.08433 11 5 C 1S -0.01057 -0.00674 -0.08344 -0.03695 0.04659 12 1PX -0.09641 0.03913 -0.18678 0.09784 -0.22056 13 1PY 0.21398 0.03804 -0.00958 0.03065 0.14352 14 1PZ 0.13843 -0.04608 -0.17329 -0.10006 -0.04120 15 6 H 1S 0.11519 -0.00111 -0.17819 -0.02722 -0.00257 16 7 C 1S -0.03413 -0.00254 0.02179 0.09849 -0.03078 17 1PX 0.16536 0.06549 -0.02712 -0.07444 -0.05016 18 1PY -0.19882 0.09045 -0.06043 0.00769 -0.14627 19 1PZ -0.03868 -0.08749 -0.09379 -0.12548 -0.17497 20 8 H 1S 0.05436 -0.00772 0.08191 0.11680 0.14206 21 9 C 1S 0.00927 0.00116 0.00321 0.07449 -0.03660 22 1PX 0.04582 0.03562 -0.11066 0.09822 -0.03951 23 1PY 0.19928 0.02366 0.13520 0.00531 0.08872 24 1PZ 0.13801 0.06622 -0.09084 0.00523 -0.07659 25 10 O 1S 0.19207 0.02243 0.14890 -0.10542 0.07169 26 1PX 0.27240 0.05333 0.10883 -0.01400 0.08156 27 1PY -0.05777 -0.00699 -0.06405 0.20197 -0.10332 28 1PZ 0.00139 0.04747 -0.20802 0.08487 -0.15975 29 11 O 1S 0.09997 0.01102 0.09131 0.01549 -0.09215 30 1PX 0.02266 0.04523 -0.12251 0.02187 0.09913 31 1PY 0.31562 0.03760 0.29173 0.03791 -0.33029 32 1PZ 0.19347 0.09721 -0.17869 0.25727 0.03677 33 12 C 1S 0.00871 -0.00179 0.09339 -0.02769 0.04751 34 1PX -0.19440 0.17505 0.03868 0.06868 0.05591 35 1PY -0.00568 0.27681 0.12334 -0.02142 0.01177 36 1PZ -0.05193 -0.27339 0.12285 0.05013 0.05357 37 13 O 1S 0.17499 0.00739 -0.25433 -0.05515 -0.09652 38 1PX -0.02516 0.17147 -0.19554 0.02750 -0.09622 39 1PY 0.12254 0.26468 -0.09854 -0.09185 -0.08961 40 1PZ 0.18490 -0.24495 -0.25793 -0.04466 -0.14920 41 14 O 1S 0.09691 0.00436 -0.04997 -0.07602 0.00535 42 1PX -0.25128 0.21722 0.27519 0.17281 -0.04431 43 1PY -0.07745 0.35187 -0.12624 -0.04522 -0.05137 44 1PZ -0.15087 -0.34462 0.01347 0.15357 -0.09039 45 15 C 1S 0.05212 0.00268 -0.04844 -0.02921 -0.00177 46 1PX 0.10954 0.19658 -0.20371 -0.15181 0.00458 47 1PY -0.19538 0.27800 0.05806 0.09807 -0.15572 48 1PZ -0.04987 -0.27498 -0.11625 0.09144 -0.17298 49 16 H 1S -0.01245 0.23603 -0.08565 -0.04317 -0.06755 50 17 H 1S 0.04313 -0.23616 -0.10905 0.01920 -0.07276 51 18 H 1S 0.15407 0.01074 -0.02169 -0.12228 0.16371 52 19 C 1S 0.05660 0.00547 0.04981 0.00091 -0.01188 53 1PX -0.07972 0.02864 -0.21679 0.01115 0.42155 54 1PY -0.13993 -0.01013 -0.18457 0.07323 0.13711 55 1PZ 0.23730 0.09105 -0.07408 0.33024 -0.03962 56 20 H 1S -0.05747 -0.04459 0.12816 -0.21721 -0.02667 57 21 H 1S 0.12981 0.05675 -0.05568 0.13170 0.13639 58 22 H 1S 0.13987 0.00941 0.13883 0.08474 -0.29498 21 22 23 24 25 O O O O O Eigenvalues -- -0.53629 -0.52798 -0.52667 -0.50921 -0.49680 1 1 C 1S 0.02685 0.00134 0.02786 -0.04255 -0.03480 2 1PX -0.05199 0.13014 -0.15627 0.05290 0.19460 3 1PY -0.05590 -0.11745 0.06590 -0.19317 0.08582 4 1PZ 0.12139 0.00130 0.04390 -0.06044 0.05103 5 2 H 1S 0.00493 -0.11780 0.12455 -0.10863 -0.12958 6 3 C 1S -0.02992 0.02272 -0.04832 0.01747 -0.04092 7 1PX -0.03310 -0.01526 0.02129 -0.01765 -0.28250 8 1PY 0.07483 -0.00760 0.04670 0.27886 0.05536 9 1PZ 0.14332 -0.04078 0.03997 -0.18561 -0.01338 10 4 H 1S 0.02878 0.01186 0.00381 0.24527 0.02935 11 5 C 1S -0.02208 -0.03695 0.02989 -0.04050 0.00808 12 1PX -0.01289 0.06530 0.02016 0.20068 0.23444 13 1PY 0.17155 0.09797 0.02218 -0.14923 0.06298 14 1PZ 0.25991 -0.01590 -0.04564 -0.15914 0.28365 15 6 H 1S 0.19455 0.03132 0.00688 -0.11224 0.26142 16 7 C 1S 0.07348 0.01591 -0.01451 -0.03861 0.05449 17 1PX 0.05832 0.17771 -0.07993 -0.03380 -0.10775 18 1PY -0.29280 0.05150 0.05895 0.26202 -0.11787 19 1PZ -0.09319 -0.06384 -0.12229 0.16037 -0.12935 20 8 H 1S 0.19203 -0.01976 0.05364 -0.17226 0.18090 21 9 C 1S 0.01194 0.00192 0.00631 0.01887 -0.02162 22 1PX 0.10477 -0.02100 0.12787 0.14753 0.03219 23 1PY 0.08459 0.11157 -0.04136 0.22118 -0.02101 24 1PZ 0.14385 -0.08254 0.24831 0.03599 -0.11544 25 10 O 1S 0.02941 0.05746 -0.02385 0.06030 -0.06306 26 1PX 0.25086 0.05703 0.16391 0.32980 -0.03115 27 1PY 0.00967 -0.02119 0.00619 0.11339 0.20271 28 1PZ 0.18321 -0.19979 0.42812 0.00844 -0.16680 29 11 O 1S -0.03626 0.01304 -0.03305 0.06982 0.10631 30 1PX -0.00322 0.01599 -0.01383 -0.03882 -0.06411 31 1PY -0.14496 -0.04540 -0.03468 -0.00094 0.16117 32 1PZ -0.05406 -0.00020 -0.00982 0.04651 -0.00917 33 12 C 1S -0.01847 -0.00609 0.00278 -0.01892 -0.01759 34 1PX -0.11884 0.01607 0.20275 0.00605 0.17975 35 1PY -0.03059 0.23106 0.09182 -0.05814 -0.10971 36 1PZ 0.03138 -0.22647 -0.08587 0.06096 -0.02662 37 13 O 1S 0.05519 0.06698 -0.07131 -0.01550 -0.01432 38 1PX -0.00911 0.19642 0.12081 -0.06153 0.22544 39 1PY -0.01355 0.40537 0.07069 -0.09658 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orbital populations: 1 1 1 C 1S 1.12178 2 1PX 1.08467 3 1PY 1.01156 4 1PZ 1.08841 5 2 H 1S 0.80381 6 3 C 1S 1.11051 7 1PX 0.95262 8 1PY 1.06802 9 1PZ 0.91017 10 4 H 1S 0.83910 11 5 C 1S 1.11349 12 1PX 0.97240 13 1PY 0.98669 14 1PZ 1.00903 15 6 H 1S 0.82560 16 7 C 1S 1.13063 17 1PX 1.00588 18 1PY 1.03876 19 1PZ 1.09691 20 8 H 1S 0.77779 21 9 C 1S 1.08629 22 1PX 0.72733 23 1PY 0.85475 24 1PZ 0.69173 25 10 O 1S 1.85218 26 1PX 1.55279 27 1PY 1.55779 28 1PZ 1.54553 29 11 O 1S 1.85018 30 1PX 1.50681 31 1PY 1.35917 32 1PZ 1.71271 33 12 C 1S 1.08908 34 1PX 0.82461 35 1PY 0.72258 36 1PZ 0.73876 37 13 O 1S 1.85279 38 1PX 1.63607 39 1PY 1.62468 40 1PZ 1.40470 41 14 O 1S 1.84970 42 1PX 1.40740 43 1PY 1.54314 44 1PZ 1.61748 45 15 C 1S 1.10453 46 1PX 0.84383 47 1PY 1.09078 48 1PZ 1.13877 49 16 H 1S 0.85205 50 17 H 1S 0.85156 51 18 H 1S 0.84215 52 19 C 1S 1.10497 53 1PX 1.12782 54 1PY 0.80302 55 1PZ 1.14146 56 20 H 1S 0.84889 57 21 H 1S 0.85183 58 22 H 1S 0.84225 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.306422 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.803812 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.041323 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.839105 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.081620 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.825599 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.272179 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.777792 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.360103 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.508299 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.428874 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.375026 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.518237 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.417716 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.177902 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852047 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.851564 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842151 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 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 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 O 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 12 C 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 4.177267 0.000000 0.000000 0.000000 20 H 0.000000 0.848887 0.000000 0.000000 21 H 0.000000 0.000000 0.851829 0.000000 22 H 0.000000 0.000000 0.000000 0.842247 Mulliken charges: 1 1 C -0.306422 2 H 0.196188 3 C -0.041323 4 H 0.160895 5 C -0.081620 6 H 0.174401 7 C -0.272179 8 H 0.222208 9 C 0.639897 10 O -0.508299 11 O -0.428874 12 C 0.624974 13 O -0.518237 14 O -0.417716 15 C -0.177902 16 H 0.147953 17 H 0.148436 18 H 0.157849 19 C -0.177267 20 H 0.151113 21 H 0.148171 22 H 0.157753 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.110234 3 C 0.119572 5 C 0.092781 7 C -0.049971 9 C 0.639897 10 O -0.508299 11 O -0.428874 12 C 0.624974 13 O -0.518237 14 O -0.417716 15 C 0.276336 19 C 0.279771 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7610 Y= 0.4601 Z= -0.4004 Tot= 1.8636 N-N= 4.030211429889D+02 E-N=-7.219829432062D+02 KE=-3.915829362995D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.186194 -0.975607 2 O -1.177388 -0.969948 3 O -1.125195 -0.912210 4 O -1.119374 -0.912038 5 O -1.075730 -1.049868 6 O -1.019671 -0.972844 7 O -0.969108 -0.905905 8 O -0.934452 -0.894212 9 O -0.867249 -0.833759 10 O -0.813607 -0.739932 11 O -0.750977 -0.660688 12 O -0.688089 -0.636673 13 O -0.682885 -0.597656 14 O -0.643404 -0.532807 15 O -0.624149 -0.512608 16 O -0.616895 -0.501949 17 O -0.610988 -0.505242 18 O -0.604863 -0.489738 19 O -0.582159 -0.526369 20 O -0.549807 -0.482167 21 O -0.536286 -0.478166 22 O -0.527979 -0.464537 23 O -0.526673 -0.455068 24 O -0.509206 -0.465739 25 O -0.496797 -0.451126 26 O -0.480405 -0.389944 27 O -0.472157 -0.387865 28 O -0.440988 -0.420290 29 O -0.422220 -0.281676 30 O -0.414836 -0.278492 31 O -0.413226 -0.264143 32 O -0.401409 -0.258386 33 O -0.391144 -0.371498 34 V -0.036079 -0.290324 35 V 0.001497 -0.249681 36 V 0.031034 -0.207267 37 V 0.046006 -0.196278 38 V 0.048553 -0.190405 39 V 0.054219 -0.216335 40 V 0.103521 -0.177675 41 V 0.109364 -0.173299 42 V 0.124325 -0.110074 43 V 0.128918 -0.118745 44 V 0.137851 -0.163587 45 V 0.160166 -0.103824 46 V 0.165821 -0.180857 47 V 0.168569 -0.121432 48 V 0.174505 -0.183254 49 V 0.186084 -0.223898 50 V 0.188467 -0.239596 51 V 0.188580 -0.243905 52 V 0.190978 -0.224243 53 V 0.193941 -0.242317 54 V 0.195705 -0.241479 55 V 0.196255 -0.224981 56 V 0.204738 -0.262010 57 V 0.209744 -0.265083 58 V 0.217121 -0.248838 Total kinetic energy from orbitals=-3.915829362995D+01 1|1|UNPC-DESKTOP-0NHBH3N|FOpt|RPM6|ZDO|C8H10O4|JOS|03-Dec-2017|0||# op t freq pm6 pop=full geom=connectivity gfprint integral=grid=ultrafine| |Title Card Required||0,1|C,2.2341504476,0.9078014886,0.3061824194|H,3 .2540751022,1.1906563226,0.5932405015|C,1.3610610508,1.8115591099,-0.1 5131396|H,1.6637345998,2.8681085227,-0.2190842606|C,-0.0034478598,1.56 61603392,-0.6305505559|H,-0.2482074658,2.063396627,-1.5824521684|C,-0. 9185964982,0.8368441333,0.0177055425|H,-0.7191721479,0.3034674268,0.96 00106264|C,1.9566055242,-0.5364982388,0.4616755425|O,1.0102126732,-1.0 970763922,0.9640831037|O,3.0308225772,-1.2380043795,-0.0435630739|C,-2 .2847342548,0.6870946229,-0.530482913|O,-2.7423374243,1.0915244018,-1. 5764477292|O,-3.0476002164,-0.0224375144,0.3697932625|C,-4.4275082439, -0.2754552921,-0.007669727|H,-4.9494595192,0.6749315571,-0.1563107129| H,-4.4524147382,-0.8781558101,-0.9209696685|H,-4.8118537446,-0.8257293 094,0.8577383351|C,2.9507911287,-2.6874612372,0.025581092|H,2.73913944 19,-3.0029750747,1.0525008204|H,2.1689122753,-3.0363824192,-0.65602885 97|H,3.9487942924,-2.996274884,-0.3028676166||Version=IA32W-G09RevD.01 |State=1-A|HF=-0.2249854|RMSD=3.289e-009|RMSF=2.824e-006|Dipole=0.7083 387,0.0400519,0.1850288|PG=C01 [X(C8H10O4)]||@ IF AT FIRST YOU DON'T SUCCEED, TRY LOOKING IN THE WASTEBASKET FOR THE DIRECTIONS. Job cpu time: 0 days 0 hours 0 minutes 44.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 03 11:36:13 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\Reactant\jjb215_fw_reactant_optfreq.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.2341504476,0.9078014886,0.3061824194 H,0,3.2540751022,1.1906563226,0.5932405015 C,0,1.3610610508,1.8115591099,-0.15131396 H,0,1.6637345998,2.8681085227,-0.2190842606 C,0,-0.0034478598,1.5661603392,-0.6305505559 H,0,-0.2482074658,2.063396627,-1.5824521684 C,0,-0.9185964982,0.8368441333,0.0177055425 H,0,-0.7191721479,0.3034674268,0.9600106264 C,0,1.9566055242,-0.5364982388,0.4616755425 O,0,1.0102126732,-1.0970763922,0.9640831037 O,0,3.0308225772,-1.2380043795,-0.0435630739 C,0,-2.2847342548,0.6870946229,-0.530482913 O,0,-2.7423374243,1.0915244018,-1.5764477292 O,0,-3.0476002164,-0.0224375144,0.3697932625 C,0,-4.4275082439,-0.2754552921,-0.007669727 H,0,-4.9494595192,0.6749315571,-0.1563107129 H,0,-4.4524147382,-0.8781558101,-0.9209696685 H,0,-4.8118537446,-0.8257293094,0.8577383351 C,0,2.9507911287,-2.6874612372,0.025581092 H,0,2.7391394419,-3.0029750747,1.0525008204 H,0,2.1689122753,-3.0363824192,-0.6560288597 H,0,3.9487942924,-2.996274884,-0.3028676166 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0967 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3373 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.4789 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.1011 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.4669 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.1015 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.3378 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.101 calculate D2E/DX2 analytically ! ! R9 R(7,12) 1.4796 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.2093 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3789 calculate D2E/DX2 analytically ! ! R12 R(11,19) 1.4533 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.2112 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.3769 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.4528 calculate D2E/DX2 analytically ! ! R16 R(15,16) 1.0944 calculate D2E/DX2 analytically ! ! R17 R(15,17) 1.0945 calculate D2E/DX2 analytically ! ! R18 R(15,18) 1.0952 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.0949 calculate D2E/DX2 analytically ! ! R20 R(19,21) 1.0944 calculate D2E/DX2 analytically ! ! R21 R(19,22) 1.0951 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 121.4958 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 113.5095 calculate D2E/DX2 analytically ! ! A3 A(3,1,9) 124.99 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.3433 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 127.302 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 113.3346 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 114.4259 calculate D2E/DX2 analytically ! ! A8 A(3,5,7) 124.6964 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 120.855 calculate D2E/DX2 analytically ! ! A10 A(5,7,8) 123.7061 calculate D2E/DX2 analytically ! ! A11 A(5,7,12) 120.4815 calculate D2E/DX2 analytically ! ! A12 A(8,7,12) 115.8044 calculate D2E/DX2 analytically ! ! A13 A(1,9,10) 130.0361 calculate D2E/DX2 analytically ! ! A14 A(1,9,11) 108.1866 calculate D2E/DX2 analytically ! ! A15 A(10,9,11) 121.7415 calculate D2E/DX2 analytically ! ! A16 A(9,11,19) 116.5556 calculate D2E/DX2 analytically ! ! A17 A(7,12,13) 129.4191 calculate D2E/DX2 analytically ! ! A18 A(7,12,14) 108.7512 calculate D2E/DX2 analytically ! ! A19 A(13,12,14) 121.8286 calculate D2E/DX2 analytically ! ! A20 A(12,14,15) 116.4942 calculate D2E/DX2 analytically ! ! A21 A(14,15,16) 109.6966 calculate D2E/DX2 analytically ! ! A22 A(14,15,17) 109.5307 calculate D2E/DX2 analytically ! ! A23 A(14,15,18) 102.4466 calculate D2E/DX2 analytically ! ! A24 A(16,15,17) 110.732 calculate D2E/DX2 analytically ! ! A25 A(16,15,18) 112.1027 calculate D2E/DX2 analytically ! ! A26 A(17,15,18) 112.0055 calculate D2E/DX2 analytically ! ! A27 A(11,19,20) 110.0388 calculate D2E/DX2 analytically ! ! A28 A(11,19,21) 109.1289 calculate D2E/DX2 analytically ! ! A29 A(11,19,22) 102.5207 calculate D2E/DX2 analytically ! ! A30 A(20,19,21) 110.7418 calculate D2E/DX2 analytically ! ! A31 A(20,19,22) 112.098 calculate D2E/DX2 analytically ! ! A32 A(21,19,22) 111.9866 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -1.4944 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 176.7577 calculate D2E/DX2 analytically ! ! D3 D(9,1,3,4) 179.3489 calculate D2E/DX2 analytically ! ! D4 D(9,1,3,5) -2.399 calculate D2E/DX2 analytically ! ! D5 D(2,1,9,10) 133.3639 calculate D2E/DX2 analytically ! ! D6 D(2,1,9,11) -44.4494 calculate D2E/DX2 analytically ! ! D7 D(3,1,9,10) -47.4203 calculate D2E/DX2 analytically ! ! D8 D(3,1,9,11) 134.7664 calculate D2E/DX2 analytically ! ! D9 D(1,3,5,6) -133.1363 calculate D2E/DX2 analytically ! ! D10 D(1,3,5,7) 48.5945 calculate D2E/DX2 analytically ! ! D11 D(4,3,5,6) 45.2044 calculate D2E/DX2 analytically ! ! D12 D(4,3,5,7) -133.0649 calculate D2E/DX2 analytically ! ! D13 D(3,5,7,8) -3.1431 calculate D2E/DX2 analytically ! ! D14 D(3,5,7,12) 177.9317 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,8) 178.6925 calculate D2E/DX2 analytically ! ! D16 D(6,5,7,12) -0.2327 calculate D2E/DX2 analytically ! ! D17 D(5,7,12,13) 3.9651 calculate D2E/DX2 analytically ! ! D18 D(5,7,12,14) -175.6592 calculate D2E/DX2 analytically ! ! D19 D(8,7,12,13) -175.0417 calculate D2E/DX2 analytically ! ! D20 D(8,7,12,14) 5.334 calculate D2E/DX2 analytically ! ! D21 D(1,9,11,19) 179.6644 calculate D2E/DX2 analytically ! ! D22 D(10,9,11,19) 1.633 calculate D2E/DX2 analytically ! ! D23 D(9,11,19,20) -53.4178 calculate D2E/DX2 analytically ! ! D24 D(9,11,19,21) 68.2854 calculate D2E/DX2 analytically ! ! D25 D(9,11,19,22) -172.8364 calculate D2E/DX2 analytically ! ! D26 D(7,12,14,15) -179.6117 calculate D2E/DX2 analytically ! ! D27 D(13,12,14,15) 0.7299 calculate D2E/DX2 analytically ! ! D28 D(12,14,15,16) -59.9133 calculate D2E/DX2 analytically ! ! D29 D(12,14,15,17) 61.818 calculate D2E/DX2 analytically ! ! D30 D(12,14,15,18) -179.1412 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 2.234150 0.907801 0.306182 2 1 0 3.254075 1.190656 0.593241 3 6 0 1.361061 1.811559 -0.151314 4 1 0 1.663735 2.868109 -0.219084 5 6 0 -0.003448 1.566160 -0.630551 6 1 0 -0.248207 2.063397 -1.582452 7 6 0 -0.918596 0.836844 0.017706 8 1 0 -0.719172 0.303467 0.960011 9 6 0 1.956606 -0.536498 0.461676 10 8 0 1.010213 -1.097076 0.964083 11 8 0 3.030823 -1.238004 -0.043563 12 6 0 -2.284734 0.687095 -0.530483 13 8 0 -2.742337 1.091524 -1.576448 14 8 0 -3.047600 -0.022438 0.369793 15 6 0 -4.427508 -0.275455 -0.007670 16 1 0 -4.949460 0.674932 -0.156311 17 1 0 -4.452415 -0.878156 -0.920970 18 1 0 -4.811854 -0.825729 0.857738 19 6 0 2.950791 -2.687461 0.025581 20 1 0 2.739139 -3.002975 1.052501 21 1 0 2.168912 -3.036382 -0.656029 22 1 0 3.948794 -2.996275 -0.302868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096657 0.000000 3 C 1.337298 2.126825 0.000000 4 H 2.108099 2.450082 1.101136 0.000000 5 C 2.513514 3.500018 1.466892 2.154964 0.000000 6 H 3.326326 4.214415 2.168254 2.482309 1.101484 7 C 3.166712 4.227010 2.485050 3.294016 1.337772 8 H 3.084611 4.087581 2.799420 3.694035 2.153263 9 C 1.478922 2.164209 2.498760 3.484330 3.075051 10 O 2.439343 3.225859 3.134863 4.189232 3.265455 11 O 2.315489 2.520665 3.478441 4.331270 4.173091 12 C 4.600982 5.674041 3.834060 4.521526 2.446842 13 O 5.323860 6.377644 4.403105 4.940866 2.936242 14 O 5.363421 6.421264 4.803269 5.558661 3.576478 15 C 6.773204 7.843296 6.154981 6.857837 4.832374 16 H 7.202248 8.253834 6.412068 6.967661 5.047992 17 H 7.028919 8.121749 6.451623 7.206554 5.084519 18 H 7.277054 8.318352 6.788104 7.532412 5.572872 19 C 3.676714 3.931159 4.774905 5.707953 5.220281 20 H 4.013250 4.250014 5.150535 6.102708 5.588510 21 H 4.060381 4.539395 4.940637 5.942149 5.089518 22 H 4.307291 4.337746 5.462106 6.294403 6.045114 6 7 8 9 10 6 H 0.000000 7 C 2.124702 0.000000 8 H 3.127823 1.100999 0.000000 9 C 3.974810 3.217136 2.848450 0.000000 10 O 4.249359 2.890672 2.225379 1.209265 0.000000 11 O 4.900966 4.461688 4.176812 1.378883 2.262316 12 C 2.673628 1.479617 2.195387 4.524436 4.034064 13 O 2.676800 2.435614 3.338840 5.374427 5.032485 14 O 3.999821 2.322711 2.424077 5.031379 4.239561 15 C 5.041500 3.681075 3.875992 6.406663 5.584637 16 H 5.105241 4.037865 4.390842 7.038693 6.317673 17 H 5.173553 4.038590 4.344125 6.565362 5.782875 18 H 5.926925 4.315931 4.246833 6.786204 5.829356 19 C 5.948951 5.233828 4.825707 2.409403 2.678797 20 H 6.444792 5.403151 4.785503 2.654231 2.574773 21 H 5.719132 4.998851 4.701831 2.746590 2.779974 22 H 6.697196 6.203794 5.854321 3.256354 3.721207 11 12 13 14 15 11 O 0.000000 12 C 5.674349 0.000000 13 O 6.411382 1.211200 0.000000 14 O 6.212543 1.376916 2.263173 0.000000 15 C 7.520272 2.406515 2.677592 1.452805 0.000000 16 H 8.207127 2.690895 2.657391 2.092887 1.094423 17 H 7.543088 2.702097 2.689546 2.090891 1.094525 18 H 7.905055 3.256091 3.726127 1.998989 1.095196 19 C 1.453310 6.253604 7.018471 6.572787 7.762614 20 H 2.097989 6.431311 7.329590 6.544925 7.741070 21 H 2.086185 5.806463 6.481293 6.111316 7.180240 22 H 2.000356 7.244025 7.943762 7.631888 8.812062 16 17 18 19 20 16 H 0.000000 17 H 1.801066 0.000000 18 H 1.816374 1.815419 0.000000 19 C 8.587941 7.679649 8.026032 0.000000 20 H 8.608297 7.754218 7.861032 1.094947 0.000000 21 H 8.043307 6.969226 7.477270 1.094382 1.801485 22 H 9.626949 8.686126 9.099848 1.095105 1.816682 21 22 21 H 0.000000 22 H 1.815024 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 -2.087700 1.380861 -0.451301 2 1 0 -3.033565 1.850637 -0.746777 3 6 0 -0.984134 2.105627 -0.238647 4 1 0 -1.017989 3.196245 -0.386651 5 6 0 0.322248 1.621900 0.220862 6 1 0 0.769576 2.218709 1.031407 7 6 0 0.969768 0.571174 -0.295209 8 1 0 0.558554 -0.069458 -1.090629 9 6 0 -2.179124 -0.087887 -0.304218 10 8 0 -1.447032 -0.957943 -0.715757 11 8 0 -3.335538 -0.379965 0.387675 12 6 0 2.307220 0.191227 0.210884 13 8 0 2.947187 0.664762 1.123690 14 8 0 2.787901 -0.851929 -0.548503 15 6 0 4.097487 -1.366879 -0.187319 16 1 0 4.842962 -0.569924 -0.270339 17 1 0 4.066236 -1.763509 0.832334 18 1 0 4.253779 -2.156355 -0.930121 19 6 0 -3.610684 -1.786454 0.628912 20 1 0 -3.580903 -2.341740 -0.314317 21 1 0 -2.872384 -2.180492 1.334121 22 1 0 -4.616897 -1.760927 1.060349 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6652439 0.4221352 0.3632594 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -3.945180861415 2.609448465642 -0.852836236329 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 H2 Shell 2 S 6 bf 5 - 5 -5.732606668093 3.497196164724 -1.411203321716 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 C3 Shell 3 SP 6 bf 6 - 9 -1.859743013839 3.979057539531 -0.450977456267 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 H4 Shell 4 S 6 bf 10 - 10 -1.923720059577 6.040028425507 -0.730664373995 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 C5 Shell 5 SP 6 bf 11 - 14 0.608960296224 3.064946008718 0.417368351204 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H6 Shell 6 S 6 bf 15 - 15 1.454288475057 4.192752070271 1.949077204881 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 C7 Shell 7 SP 6 bf 16 - 19 1.832596114160 1.079362664105 -0.557863559217 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 H8 Shell 8 S 6 bf 20 - 20 1.055514790604 -0.131257030547 -2.060989686644 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 -4.117948018894 -0.166081857151 -0.574887916614 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 O10 Shell 10 SP 6 bf 25 - 28 -2.734494978079 -1.810249182657 -1.352585402969 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 O11 Shell 11 SP 6 bf 29 - 32 -6.303254249937 -0.718030454838 0.732599600039 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 C12 Shell 12 SP 6 bf 33 - 36 4.360014295078 0.361367219911 0.398513682853 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 O13 Shell 13 SP 6 bf 37 - 40 5.569376829303 1.256218372295 2.123465579551 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 5.268369475600 -1.609912364024 -1.036519654832 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 7.743128702838 -2.583026259513 -0.353982285874 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 9.151872011035 -1.076999401903 -0.510866800534 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 7.684071781133 -3.332548279510 1.572883372422 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 8.038477426452 -4.074920898842 -1.757673064284 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 -6.823203801609 -3.375909193587 1.188471191369 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 -6.766926582974 -4.425247563213 -0.593972527264 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 -5.428018997090 -4.120531853864 2.521123883319 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 -8.724671066902 -3.327670124774 2.003769712751 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 403.0211429889 Hartrees. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\Reactant\jjb215_fw_reactant_optfreq.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=907364. 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) = -0.224985424686 A.U. after 2 cycles NFock= 1 Conv=0.49D-09 -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=885079. 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=3.65D+00 NDo= 69 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=4.34D-02 Max=4.08D-01 NDo= 69 LinEq1: Iter= 2 NonCon= 69 RMS=1.01D-02 Max=8.89D-02 NDo= 69 LinEq1: Iter= 3 NonCon= 69 RMS=1.75D-03 Max=8.10D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 69 RMS=3.49D-04 Max=1.98D-03 NDo= 69 LinEq1: Iter= 5 NonCon= 69 RMS=6.79D-05 Max=4.24D-04 NDo= 69 LinEq1: Iter= 6 NonCon= 68 RMS=1.26D-05 Max=1.14D-04 NDo= 69 LinEq1: Iter= 7 NonCon= 53 RMS=2.08D-06 Max=1.44D-05 NDo= 69 LinEq1: Iter= 8 NonCon= 16 RMS=2.97D-07 Max=2.23D-06 NDo= 69 LinEq1: Iter= 9 NonCon= 3 RMS=3.06D-08 Max=1.46D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=3.55D-09 Max=2.10D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.79 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 -- -1.18619 -1.17739 -1.12520 -1.11937 -1.07573 Alpha occ. eigenvalues -- -1.01967 -0.96911 -0.93445 -0.86725 -0.81361 Alpha occ. eigenvalues -- -0.75098 -0.68809 -0.68288 -0.64340 -0.62415 Alpha occ. eigenvalues -- -0.61689 -0.61099 -0.60486 -0.58216 -0.54981 Alpha occ. eigenvalues -- -0.53629 -0.52798 -0.52667 -0.50921 -0.49680 Alpha occ. eigenvalues -- -0.48041 -0.47216 -0.44099 -0.42222 -0.41484 Alpha occ. eigenvalues -- -0.41323 -0.40141 -0.39114 Alpha virt. eigenvalues -- -0.03608 0.00150 0.03103 0.04601 0.04855 Alpha virt. eigenvalues -- 0.05422 0.10352 0.10936 0.12433 0.12892 Alpha virt. eigenvalues -- 0.13785 0.16017 0.16582 0.16857 0.17450 Alpha virt. eigenvalues -- 0.18608 0.18847 0.18858 0.19098 0.19394 Alpha virt. eigenvalues -- 0.19570 0.19625 0.20474 0.20974 0.21712 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18619 -1.17739 -1.12520 -1.11937 -1.07573 1 1 C 1S 0.11330 -0.00254 0.01781 -0.02018 0.40417 2 1PX 0.01771 0.00146 -0.05414 -0.00874 0.12517 3 1PY -0.09351 0.00054 -0.02462 -0.00294 0.03871 4 1PZ 0.00322 0.00016 0.01906 -0.00299 0.03523 5 2 H 1S 0.02957 -0.00138 0.02361 -0.00605 0.13512 6 3 C 1S 0.04728 0.00331 -0.03917 -0.03583 0.49214 7 1PX -0.01058 0.00787 -0.01155 -0.00861 -0.00265 8 1PY -0.03522 -0.00268 0.01013 0.00699 -0.10314 9 1PZ -0.00239 0.00196 0.00399 -0.00386 0.00943 10 4 H 1S 0.00807 0.00097 -0.01222 -0.01268 0.17333 11 5 C 1S 0.03415 0.05600 -0.04524 -0.06306 0.44851 12 1PX -0.01241 0.03660 0.00560 -0.00689 -0.06230 13 1PY -0.01071 -0.02455 0.00837 0.00537 -0.04457 14 1PZ -0.00855 0.00156 0.00954 -0.00071 -0.07099 15 6 H 1S 0.00828 0.03100 -0.01377 -0.03015 0.15303 16 7 C 1S 0.02922 0.11984 -0.03935 -0.00361 0.33494 17 1PX -0.01376 0.08232 0.01297 0.02966 -0.06772 18 1PY 0.00329 -0.00113 -0.00691 -0.05484 0.09428 19 1PZ 0.00066 0.05197 -0.00149 -0.03377 0.04212 20 8 H 1S 0.02189 0.02674 -0.02353 0.02033 0.12153 21 9 C 1S 0.50054 -0.00660 0.07598 -0.00476 0.11095 22 1PX 0.12400 0.00071 -0.31349 0.00496 -0.02541 23 1PY -0.23348 0.00268 0.04178 -0.00949 0.18787 24 1PZ -0.06691 0.00011 0.18160 -0.00402 0.02827 25 10 O 1S 0.64685 -0.00603 -0.33904 0.01342 -0.16438 26 1PX -0.21261 0.00335 0.00671 -0.00089 0.03676 27 1PY 0.23237 -0.00212 -0.09853 0.00128 0.01886 28 1PZ 0.12079 -0.00149 -0.00330 0.00043 -0.01111 29 11 O 1S 0.25518 -0.00639 0.76210 -0.01009 0.01187 30 1PX 0.13203 -0.00231 0.11343 -0.00263 0.03873 31 1PY -0.06017 0.00096 -0.10888 -0.00127 0.07529 32 1PZ -0.07516 0.00143 -0.06079 0.00127 -0.02195 33 12 C 1S 0.00868 0.50367 -0.00394 0.06139 0.07970 34 1PX -0.00462 0.18355 0.01345 0.02533 -0.11402 35 1PY 0.00147 0.06187 -0.00435 -0.26372 0.00071 36 1PZ -0.00084 0.18411 0.00414 -0.25465 -0.07734 37 13 O 1S 0.00277 0.63877 0.00865 -0.34489 -0.12226 38 1PX -0.00246 -0.16651 0.00173 0.09075 -0.01244 39 1PY -0.00059 -0.14105 -0.00277 -0.00843 0.01915 40 1PZ -0.00206 -0.25655 -0.00177 0.05190 0.01052 41 14 O 1S 0.00180 0.26773 0.01233 0.75842 0.03439 42 1PX -0.00202 0.03001 0.00617 0.07734 -0.04499 43 1PY 0.00189 0.10313 -0.00094 0.07189 0.03100 44 1PZ 0.00081 0.12723 0.00306 0.12841 0.00158 45 15 C 1S -0.00060 0.10547 0.00787 0.24865 -0.03262 46 1PX -0.00004 -0.06197 -0.00347 -0.15456 0.00176 47 1PY 0.00017 0.05098 0.00182 0.07266 -0.00107 48 1PZ 0.00019 0.01033 -0.00052 -0.03021 0.00017 49 16 H 1S -0.00016 0.04975 0.00308 0.08964 -0.01406 50 17 H 1S -0.00014 0.04891 0.00304 0.08966 -0.01395 51 18 H 1S -0.00031 0.02528 0.00277 0.08620 -0.01339 52 19 C 1S 0.10098 -0.00208 0.24816 -0.00116 -0.06685 53 1PX 0.04431 -0.00076 0.04774 -0.00044 -0.00259 54 1PY 0.05681 -0.00133 0.16304 -0.00165 -0.01181 55 1PZ -0.02990 0.00056 -0.03731 0.00028 0.00347 56 20 H 1S 0.05032 -0.00094 0.08963 -0.00025 -0.02848 57 21 H 1S 0.04488 -0.00084 0.08942 -0.00034 -0.02681 58 22 H 1S 0.02394 -0.00055 0.08573 -0.00034 -0.02716 6 7 8 9 10 O O O O O Eigenvalues -- -1.01967 -0.96911 -0.93445 -0.86725 -0.81361 1 1 C 1S -0.38322 -0.06541 -0.22222 0.25075 0.05981 2 1PX -0.01339 0.12024 -0.06880 -0.10571 0.08752 3 1PY 0.01666 0.14643 -0.11201 -0.13756 0.26633 4 1PZ -0.01724 -0.00016 0.00747 -0.02666 -0.01456 5 2 H 1S -0.15768 -0.04764 -0.09324 0.13008 0.05099 6 3 C 1S -0.18073 0.24809 -0.18546 -0.24457 0.19075 7 1PX 0.17711 0.06989 0.16424 -0.17059 -0.18596 8 1PY 0.03398 0.01816 -0.00173 -0.09584 0.08097 9 1PZ 0.03129 0.01812 0.04301 -0.05593 -0.06775 10 4 H 1S -0.06835 0.11605 -0.08809 -0.15309 0.13799 11 5 C 1S 0.26345 0.19305 0.23434 -0.19001 -0.24847 12 1PX 0.14404 -0.08925 0.10240 0.14243 -0.03935 13 1PY -0.11393 0.06252 -0.07292 -0.16126 0.01227 14 1PZ -0.02733 -0.01455 -0.00728 -0.01570 -0.02431 15 6 H 1S 0.10444 0.07899 0.10113 -0.10605 -0.12554 16 7 C 1S 0.43729 -0.09366 0.18591 0.22680 0.05148 17 1PX 0.04484 -0.12591 -0.08379 0.09677 0.17956 18 1PY 0.03890 0.09848 0.11660 -0.07889 -0.16425 19 1PZ 0.05500 0.00571 0.04890 0.00573 -0.03533 20 8 H 1S 0.15135 -0.04587 0.04236 0.10043 0.05235 21 9 C 1S -0.20227 -0.22385 0.06869 0.17919 -0.25508 22 1PX 0.03834 0.10839 -0.08761 0.02489 0.03716 23 1PY -0.17507 -0.10048 -0.04125 0.18443 -0.10274 24 1PZ -0.00972 -0.04255 0.05238 -0.04470 -0.01100 25 10 O 1S 0.10440 0.09770 -0.01663 -0.15091 0.22529 26 1PX 0.01641 0.03011 -0.02090 -0.01155 0.08598 27 1PY -0.04897 -0.04686 0.00295 0.08227 -0.10276 28 1PZ -0.00067 -0.01032 0.01471 -0.00315 -0.04307 29 11 O 1S 0.04667 -0.04667 0.12005 -0.22997 0.23492 30 1PX -0.09002 -0.16663 0.11648 0.01080 -0.14333 31 1PY -0.15608 -0.24819 0.16377 -0.02950 -0.04527 32 1PZ 0.06305 0.11671 -0.07765 -0.01316 0.08829 33 12 C 1S 0.21438 -0.20486 -0.10305 0.14198 0.24613 34 1PX -0.19908 0.08033 -0.06140 -0.14848 -0.09420 35 1PY 0.00536 0.05132 0.10086 0.05835 -0.01087 36 1PZ -0.13137 0.10584 0.06086 -0.03417 -0.07069 37 13 O 1S -0.18135 0.09479 -0.00674 -0.12127 -0.18183 38 1PX -0.04831 0.03490 -0.00418 -0.05578 -0.06212 39 1PY 0.02065 0.01235 0.03305 0.00216 -0.04994 40 1PZ -0.01247 0.03549 0.03001 -0.03279 -0.09055 41 14 O 1S -0.01917 -0.02586 -0.11683 -0.20088 -0.25028 42 1PX -0.16283 0.21960 0.21429 0.03040 -0.06904 43 1PY 0.10990 -0.16493 -0.16816 -0.00705 0.12231 44 1PZ 0.00309 -0.02239 -0.02916 0.01624 0.08299 45 15 C 1S -0.19336 0.33868 0.43058 0.27633 0.21307 46 1PX 0.02849 -0.01512 0.02439 0.09394 0.14935 47 1PY -0.00634 -0.00971 -0.03127 -0.04082 -0.03482 48 1PZ 0.01310 -0.02092 -0.01625 0.02254 0.06691 49 16 H 1S -0.07877 0.14253 0.18979 0.14293 0.13813 50 17 H 1S -0.07867 0.14252 0.18994 0.14330 0.13785 51 18 H 1S -0.08474 0.15984 0.21214 0.14205 0.10146 52 19 C 1S 0.19707 0.40527 -0.35695 0.30601 -0.19080 53 1PX -0.00188 -0.02106 0.02708 -0.02729 -0.00342 54 1PY 0.03635 0.01801 0.02645 -0.11935 0.15926 55 1PZ -0.00084 0.01216 -0.01728 0.02093 -0.00707 56 20 H 1S 0.07834 0.16974 -0.15825 0.16086 -0.12910 57 21 H 1S 0.07949 0.17352 -0.16103 0.16005 -0.12436 58 22 H 1S 0.08750 0.19253 -0.17652 0.15778 -0.08826 11 12 13 14 15 O O O O O Eigenvalues -- -0.75098 -0.68809 -0.68288 -0.64340 -0.62415 1 1 C 1S -0.19194 -0.18059 0.07507 -0.06664 0.05701 2 1PX 0.02731 0.17948 -0.21728 0.26457 0.11732 3 1PY -0.06697 0.11696 0.25537 -0.09682 0.09189 4 1PZ 0.05348 0.04543 -0.05448 0.07444 0.13942 5 2 H 1S -0.12665 -0.15852 0.22401 -0.21822 -0.03680 6 3 C 1S 0.14146 0.19052 0.00170 0.06815 -0.04618 7 1PX 0.18863 -0.02868 -0.15899 -0.05060 -0.14393 8 1PY 0.13320 0.09337 0.24359 -0.04949 -0.21973 9 1PZ 0.08922 -0.06541 -0.03327 0.01293 0.04088 10 4 H 1S 0.13453 0.15204 0.15934 0.00142 -0.17097 11 5 C 1S 0.09451 -0.22460 -0.00093 -0.08909 0.02309 12 1PX -0.12013 -0.12969 0.22343 -0.02171 0.02472 13 1PY 0.24804 -0.11368 0.07245 0.04873 -0.15097 14 1PZ 0.10082 -0.21940 0.15175 0.07796 0.01194 15 6 H 1S 0.13282 -0.26946 0.14998 0.00580 -0.03306 16 7 C 1S -0.23806 0.22798 -0.00520 -0.05904 -0.03021 17 1PX 0.14615 -0.05326 0.21658 0.20515 -0.10156 18 1PY -0.00965 -0.18236 0.07998 -0.04317 0.08834 19 1PZ 0.06089 -0.20938 0.17381 0.13016 0.10586 20 8 H 1S -0.16763 0.25442 -0.15546 -0.11454 -0.06838 21 9 C 1S 0.16086 0.04940 -0.07204 0.11448 -0.09287 22 1PX -0.09566 -0.08948 -0.20371 0.23670 0.03593 23 1PY -0.09300 -0.20754 -0.15671 0.00438 -0.01715 24 1PZ 0.07185 0.15605 0.01107 0.02453 0.34850 25 10 O 1S -0.17004 -0.13177 0.11010 -0.26387 0.17649 26 1PX -0.15857 -0.10067 -0.11235 -0.07238 0.21725 27 1PY 0.02558 -0.03255 -0.20732 0.28493 -0.22936 28 1PZ 0.08864 0.14765 -0.02727 0.16451 0.21478 29 11 O 1S -0.18585 -0.13994 -0.09352 0.00533 -0.01058 30 1PX 0.23376 0.30919 0.14012 -0.04771 0.30265 31 1PY 0.04600 -0.00224 0.05849 -0.20366 0.12271 32 1PZ -0.13121 -0.11618 -0.16899 0.19777 0.23839 33 12 C 1S 0.21798 -0.07607 0.04151 0.11712 0.02407 34 1PX 0.07243 -0.09043 -0.19035 -0.18814 0.07503 35 1PY -0.09068 0.02039 0.19171 0.18343 -0.02991 36 1PZ -0.05465 -0.02918 0.04377 0.08730 0.11611 37 13 O 1S -0.23127 0.19405 -0.06466 -0.15187 -0.16877 38 1PX -0.03544 0.05748 -0.17333 -0.26288 -0.07776 39 1PY -0.11079 0.07216 0.11806 0.06178 -0.13650 40 1PZ -0.14294 0.12096 -0.01318 -0.09213 -0.10784 41 14 O 1S -0.20906 0.05733 0.12380 0.08012 -0.05688 42 1PX -0.09838 -0.03505 0.10566 0.10369 0.13792 43 1PY 0.22903 -0.09064 -0.20091 -0.21704 -0.04146 44 1PZ 0.16663 -0.10971 -0.15520 -0.13442 0.15050 45 15 C 1S 0.09608 0.01250 -0.03091 -0.02047 -0.03950 46 1PX 0.14742 -0.00340 -0.12436 -0.13567 -0.12408 47 1PY 0.01179 -0.05043 -0.04390 -0.07763 0.06471 48 1PZ 0.11154 -0.05080 -0.13941 -0.16012 0.05414 49 16 H 1S 0.10352 -0.01379 -0.08164 -0.09906 -0.04923 50 17 H 1S 0.10051 -0.01001 -0.08410 -0.08614 -0.00238 51 18 H 1S 0.01042 0.05003 0.05030 0.08152 -0.08777 52 19 C 1S 0.07217 0.01609 0.02380 -0.05093 0.02178 53 1PX 0.05781 0.13812 0.05663 0.02467 0.20186 54 1PY -0.15360 -0.13607 -0.13642 0.20561 -0.12562 55 1PZ -0.02222 -0.04095 -0.06913 0.07557 0.20624 56 20 H 1S 0.09164 0.07309 0.09482 -0.13690 -0.05786 57 21 H 1S 0.08088 0.07830 0.03894 -0.03372 0.21645 58 22 H 1S -0.00252 -0.08191 -0.03810 -0.02010 -0.05785 16 17 18 19 20 O O O O O Eigenvalues -- -0.61689 -0.61099 -0.60486 -0.58216 -0.54981 1 1 C 1S -0.03316 0.00492 -0.09471 -0.04725 0.08296 2 1PX -0.05514 0.00532 0.05490 -0.31971 -0.23141 3 1PY -0.16970 -0.01334 -0.16320 0.00082 -0.09951 4 1PZ 0.10562 0.01882 0.00903 -0.12366 -0.09608 5 2 H 1S -0.04789 -0.00788 -0.12096 0.18237 0.17061 6 3 C 1S 0.02541 -0.00484 0.09435 -0.00399 -0.03891 7 1PX 0.12227 -0.00265 0.16673 0.10148 0.25612 8 1PY 0.08890 0.00564 0.01329 0.43924 -0.07234 9 1PZ 0.12095 -0.00795 -0.00246 -0.08626 0.06524 10 4 H 1S 0.06161 0.00189 0.05333 0.31115 -0.08433 11 5 C 1S -0.01057 -0.00674 -0.08344 -0.03695 0.04659 12 1PX -0.09641 0.03913 -0.18678 0.09784 -0.22056 13 1PY 0.21398 0.03804 -0.00958 0.03065 0.14352 14 1PZ 0.13843 -0.04608 -0.17329 -0.10006 -0.04120 15 6 H 1S 0.11519 -0.00111 -0.17819 -0.02722 -0.00257 16 7 C 1S -0.03413 -0.00254 0.02179 0.09849 -0.03078 17 1PX 0.16536 0.06549 -0.02712 -0.07444 -0.05016 18 1PY -0.19882 0.09045 -0.06043 0.00769 -0.14627 19 1PZ -0.03868 -0.08749 -0.09379 -0.12548 -0.17497 20 8 H 1S 0.05436 -0.00772 0.08191 0.11680 0.14206 21 9 C 1S 0.00927 0.00116 0.00321 0.07449 -0.03660 22 1PX 0.04582 0.03562 -0.11066 0.09822 -0.03951 23 1PY 0.19928 0.02366 0.13520 0.00531 0.08872 24 1PZ 0.13801 0.06622 -0.09084 0.00523 -0.07659 25 10 O 1S 0.19207 0.02243 0.14890 -0.10542 0.07169 26 1PX 0.27240 0.05333 0.10883 -0.01400 0.08156 27 1PY -0.05777 -0.00699 -0.06405 0.20197 -0.10332 28 1PZ 0.00139 0.04747 -0.20802 0.08487 -0.15975 29 11 O 1S 0.09997 0.01102 0.09131 0.01549 -0.09215 30 1PX 0.02266 0.04523 -0.12251 0.02187 0.09913 31 1PY 0.31562 0.03760 0.29173 0.03791 -0.33029 32 1PZ 0.19347 0.09721 -0.17869 0.25727 0.03677 33 12 C 1S 0.00871 -0.00179 0.09339 -0.02769 0.04751 34 1PX -0.19440 0.17505 0.03868 0.06868 0.05591 35 1PY -0.00568 0.27681 0.12334 -0.02142 0.01177 36 1PZ -0.05193 -0.27339 0.12285 0.05013 0.05357 37 13 O 1S 0.17499 0.00739 -0.25433 -0.05515 -0.09652 38 1PX -0.02516 0.17147 -0.19554 0.02750 -0.09622 39 1PY 0.12254 0.26468 -0.09854 -0.09185 -0.08961 40 1PZ 0.18490 -0.24495 -0.25793 -0.04466 -0.14920 41 14 O 1S 0.09691 0.00436 -0.04997 -0.07602 0.00535 42 1PX -0.25128 0.21722 0.27519 0.17281 -0.04431 43 1PY -0.07745 0.35187 -0.12624 -0.04522 -0.05137 44 1PZ -0.15087 -0.34462 0.01347 0.15357 -0.09039 45 15 C 1S 0.05212 0.00268 -0.04844 -0.02921 -0.00177 46 1PX 0.10954 0.19658 -0.20371 -0.15181 0.00458 47 1PY -0.19538 0.27800 0.05806 0.09807 -0.15572 48 1PZ -0.04987 -0.27498 -0.11625 0.09144 -0.17298 49 16 H 1S -0.01245 0.23603 -0.08565 -0.04317 -0.06755 50 17 H 1S 0.04313 -0.23616 -0.10905 0.01920 -0.07276 51 18 H 1S 0.15407 0.01074 -0.02169 -0.12228 0.16371 52 19 C 1S 0.05660 0.00547 0.04981 0.00091 -0.01188 53 1PX -0.07972 0.02864 -0.21679 0.01115 0.42155 54 1PY -0.13993 -0.01013 -0.18457 0.07323 0.13711 55 1PZ 0.23730 0.09105 -0.07408 0.33024 -0.03962 56 20 H 1S -0.05747 -0.04459 0.12816 -0.21721 -0.02667 57 21 H 1S 0.12981 0.05675 -0.05568 0.13170 0.13639 58 22 H 1S 0.13987 0.00941 0.13883 0.08474 -0.29498 21 22 23 24 25 O O O O O Eigenvalues -- 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1S 0.19203 -0.01976 0.05364 -0.17226 0.18090 21 9 C 1S 0.01194 0.00192 0.00631 0.01887 -0.02162 22 1PX 0.10477 -0.02100 0.12787 0.14753 0.03219 23 1PY 0.08459 0.11157 -0.04136 0.22118 -0.02101 24 1PZ 0.14385 -0.08254 0.24832 0.03599 -0.11544 25 10 O 1S 0.02941 0.05746 -0.02385 0.06030 -0.06306 26 1PX 0.25086 0.05703 0.16391 0.32980 -0.03115 27 1PY 0.00967 -0.02119 0.00619 0.11339 0.20271 28 1PZ 0.18321 -0.19979 0.42812 0.00844 -0.16680 29 11 O 1S -0.03626 0.01304 -0.03305 0.06982 0.10631 30 1PX -0.00322 0.01599 -0.01383 -0.03882 -0.06411 31 1PY -0.14496 -0.04540 -0.03468 -0.00094 0.16117 32 1PZ -0.05406 -0.00020 -0.00982 0.04651 -0.00917 33 12 C 1S -0.01847 -0.00609 0.00278 -0.01892 -0.01759 34 1PX -0.11884 0.01607 0.20275 0.00605 0.17975 35 1PY -0.03059 0.23106 0.09182 -0.05814 -0.10971 36 1PZ 0.03138 -0.22647 -0.08587 0.06096 -0.02662 37 13 O 1S 0.05519 0.06698 -0.07131 -0.01550 -0.01432 38 1PX -0.00911 0.19642 0.12081 -0.06153 0.22544 39 1PY -0.01355 0.40537 0.07069 -0.09658 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orbital populations: 1 1 1 C 1S 1.12178 2 1PX 1.08467 3 1PY 1.01156 4 1PZ 1.08841 5 2 H 1S 0.80381 6 3 C 1S 1.11051 7 1PX 0.95262 8 1PY 1.06802 9 1PZ 0.91017 10 4 H 1S 0.83910 11 5 C 1S 1.11349 12 1PX 0.97240 13 1PY 0.98669 14 1PZ 1.00903 15 6 H 1S 0.82560 16 7 C 1S 1.13063 17 1PX 1.00588 18 1PY 1.03876 19 1PZ 1.09691 20 8 H 1S 0.77779 21 9 C 1S 1.08629 22 1PX 0.72733 23 1PY 0.85475 24 1PZ 0.69173 25 10 O 1S 1.85218 26 1PX 1.55279 27 1PY 1.55779 28 1PZ 1.54553 29 11 O 1S 1.85018 30 1PX 1.50681 31 1PY 1.35917 32 1PZ 1.71271 33 12 C 1S 1.08908 34 1PX 0.82461 35 1PY 0.72258 36 1PZ 0.73876 37 13 O 1S 1.85279 38 1PX 1.63607 39 1PY 1.62468 40 1PZ 1.40470 41 14 O 1S 1.84970 42 1PX 1.40740 43 1PY 1.54314 44 1PZ 1.61748 45 15 C 1S 1.10453 46 1PX 0.84383 47 1PY 1.09078 48 1PZ 1.13877 49 16 H 1S 0.85205 50 17 H 1S 0.85156 51 18 H 1S 0.84215 52 19 C 1S 1.10497 53 1PX 1.12782 54 1PY 0.80302 55 1PZ 1.14146 56 20 H 1S 0.84889 57 21 H 1S 0.85183 58 22 H 1S 0.84225 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.306422 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.803812 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.041323 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.839105 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.081620 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.825599 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.272179 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.777792 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.360103 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.508299 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.428874 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.375026 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.518237 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.417716 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.177902 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852047 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.851564 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842151 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 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 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 O 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 12 C 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 4.177267 0.000000 0.000000 0.000000 20 H 0.000000 0.848887 0.000000 0.000000 21 H 0.000000 0.000000 0.851829 0.000000 22 H 0.000000 0.000000 0.000000 0.842247 Mulliken charges: 1 1 C -0.306422 2 H 0.196188 3 C -0.041323 4 H 0.160895 5 C -0.081620 6 H 0.174401 7 C -0.272179 8 H 0.222208 9 C 0.639897 10 O -0.508299 11 O -0.428874 12 C 0.624974 13 O -0.518237 14 O -0.417716 15 C -0.177902 16 H 0.147953 17 H 0.148436 18 H 0.157849 19 C -0.177267 20 H 0.151113 21 H 0.148171 22 H 0.157753 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.110234 3 C 0.119572 5 C 0.092781 7 C -0.049971 9 C 0.639897 10 O -0.508299 11 O -0.428874 12 C 0.624974 13 O -0.518237 14 O -0.417716 15 C 0.276336 19 C 0.279771 APT charges: 1 1 C -0.609016 2 H 0.243580 3 C 0.052589 4 H 0.179502 5 C -0.080472 6 H 0.186326 7 C -0.608715 8 H 0.232239 9 C 1.433408 10 O -0.766493 11 O -0.834934 12 C 1.620255 13 O -0.851842 14 O -0.855187 15 C -0.102667 16 H 0.143849 17 H 0.141128 18 H 0.157558 19 C -0.126135 20 H 0.146645 21 H 0.136486 22 H 0.161919 Sum of APT charges = 0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.365436 3 C 0.232091 5 C 0.105854 7 C -0.376476 9 C 1.433408 10 O -0.766493 11 O -0.834934 12 C 1.620255 13 O -0.851842 14 O -0.855187 15 C 0.339868 19 C 0.318915 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7610 Y= 0.4601 Z= -0.4004 Tot= 1.8636 N-N= 4.030211429889D+02 E-N=-7.219829432030D+02 KE=-3.915829362932D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.186194 -0.975607 2 O -1.177388 -0.969948 3 O -1.125195 -0.912210 4 O -1.119374 -0.912038 5 O -1.075730 -1.049868 6 O -1.019671 -0.972844 7 O -0.969108 -0.905905 8 O -0.934452 -0.894212 9 O -0.867249 -0.833759 10 O -0.813607 -0.739932 11 O -0.750977 -0.660688 12 O -0.688089 -0.636673 13 O -0.682885 -0.597656 14 O -0.643404 -0.532807 15 O -0.624149 -0.512608 16 O -0.616895 -0.501949 17 O -0.610988 -0.505242 18 O -0.604863 -0.489738 19 O -0.582159 -0.526369 20 O -0.549807 -0.482167 21 O -0.536286 -0.478166 22 O -0.527979 -0.464537 23 O -0.526673 -0.455068 24 O -0.509206 -0.465739 25 O -0.496797 -0.451126 26 O -0.480405 -0.389944 27 O -0.472157 -0.387865 28 O -0.440988 -0.420290 29 O -0.422220 -0.281676 30 O -0.414836 -0.278492 31 O -0.413226 -0.264143 32 O -0.401409 -0.258386 33 O -0.391144 -0.371498 34 V -0.036079 -0.290324 35 V 0.001497 -0.249681 36 V 0.031034 -0.207267 37 V 0.046006 -0.196278 38 V 0.048553 -0.190405 39 V 0.054219 -0.216335 40 V 0.103521 -0.177675 41 V 0.109364 -0.173299 42 V 0.124325 -0.110074 43 V 0.128918 -0.118745 44 V 0.137851 -0.163587 45 V 0.160166 -0.103824 46 V 0.165821 -0.180857 47 V 0.168569 -0.121432 48 V 0.174505 -0.183254 49 V 0.186084 -0.223898 50 V 0.188467 -0.239596 51 V 0.188580 -0.243905 52 V 0.190978 -0.224243 53 V 0.193941 -0.242317 54 V 0.195705 -0.241479 55 V 0.196255 -0.224981 56 V 0.204738 -0.262010 57 V 0.209744 -0.265083 58 V 0.217121 -0.248838 Total kinetic energy from orbitals=-3.915829362932D+01 Exact polarizability: 123.105 -8.408 85.505 -1.180 14.777 48.747 Approx polarizability: 74.428 -7.933 66.273 -1.349 17.194 39.592 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.5568 -0.2904 -0.1973 0.0845 0.4207 0.9901 Low frequencies --- 15.1620 20.7634 24.2218 Diagonal vibrational polarizability: 70.1931867 87.8079368 168.5149992 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 -- 15.1613 20.7633 24.2218 Red. masses -- 1.0316 3.3812 7.2299 Frc consts -- 0.0001 0.0009 0.0025 IR Inten -- 0.0505 1.5156 2.4155 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.01 -0.03 0.03 -0.01 0.01 0.14 2 1 0.00 0.01 0.01 0.01 -0.02 0.03 -0.03 0.01 0.21 3 6 0.00 0.00 0.01 0.02 -0.03 0.00 -0.02 0.02 0.13 4 1 0.00 0.00 0.02 0.02 -0.03 -0.03 -0.06 0.03 0.20 5 6 0.00 0.00 0.01 0.03 -0.02 -0.01 0.02 0.04 0.04 6 1 0.00 0.00 0.01 0.04 0.01 -0.03 0.07 0.06 0.00 7 6 0.00 0.00 0.01 0.02 -0.03 0.01 0.01 0.05 0.01 8 1 0.00 0.00 0.00 0.01 -0.05 0.03 -0.03 0.02 0.05 9 6 0.00 0.00 0.00 -0.01 -0.02 0.08 0.01 0.00 0.04 10 8 0.00 0.01 -0.02 0.05 -0.04 0.25 0.05 0.03 0.04 11 8 0.00 0.00 0.00 -0.14 0.02 -0.11 -0.03 -0.07 -0.06 12 6 0.00 0.00 0.00 0.04 0.00 -0.01 0.05 0.09 -0.07 13 8 0.01 0.00 0.00 0.03 0.00 -0.01 0.22 0.29 -0.29 14 8 -0.01 -0.01 0.01 0.06 0.03 -0.04 -0.13 -0.15 0.14 15 6 0.00 0.01 -0.01 0.08 0.06 -0.07 -0.13 -0.18 0.12 16 1 0.06 -0.11 -0.57 0.07 0.07 -0.14 -0.12 -0.17 0.25 17 1 0.21 0.51 0.19 0.13 0.11 -0.05 -0.18 -0.29 0.07 18 1 -0.25 -0.37 0.34 0.06 0.03 -0.04 -0.10 -0.09 0.04 19 6 0.00 -0.01 -0.02 -0.18 0.03 -0.09 -0.03 -0.09 -0.19 20 1 -0.01 0.01 -0.02 0.23 -0.08 -0.01 -0.04 0.00 -0.24 21 1 0.01 -0.02 -0.03 -0.46 0.15 0.26 -0.02 -0.16 -0.23 22 1 0.01 -0.01 0.00 -0.36 0.03 -0.51 -0.02 -0.13 -0.17 4 5 6 A A A Frequencies -- 27.3686 59.2640 98.1990 Red. masses -- 1.1991 5.8693 4.3727 Frc consts -- 0.0005 0.0121 0.0248 IR Inten -- 0.4255 0.7887 0.7207 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.01 -0.01 -0.05 0.05 0.18 2 1 0.01 -0.01 0.00 -0.04 -0.06 -0.02 -0.08 0.08 0.36 3 6 0.01 -0.01 -0.01 -0.04 0.08 -0.06 0.01 0.01 0.01 4 1 0.01 -0.01 -0.03 -0.08 0.07 -0.10 0.03 0.01 0.04 5 6 0.01 0.00 -0.01 -0.03 0.11 -0.05 0.04 -0.04 -0.14 6 1 0.01 0.01 -0.02 -0.08 0.06 0.02 0.08 -0.11 -0.10 7 6 0.01 -0.01 0.00 0.00 0.16 -0.10 0.05 0.00 -0.22 8 1 0.00 -0.02 0.01 0.04 0.23 -0.18 0.08 0.05 -0.27 9 6 -0.01 -0.01 0.02 0.10 0.01 0.07 -0.04 0.04 0.09 10 8 0.01 -0.02 0.07 0.25 0.05 0.24 -0.06 0.08 -0.02 11 8 -0.03 0.01 -0.02 0.03 -0.06 -0.08 -0.01 -0.03 0.12 12 6 0.01 0.00 0.00 -0.07 0.02 -0.03 0.01 -0.01 -0.12 13 8 0.00 0.00 0.00 -0.11 -0.13 0.08 -0.13 -0.03 -0.01 14 8 0.02 0.01 -0.01 -0.10 0.05 -0.09 0.15 0.02 -0.07 15 6 0.03 0.02 -0.01 -0.21 -0.16 0.01 0.06 -0.01 0.23 16 1 0.02 0.03 -0.01 -0.07 -0.29 -0.01 0.12 -0.05 0.28 17 1 0.03 0.02 -0.01 -0.32 -0.09 0.03 -0.14 0.11 0.28 18 1 0.04 0.03 -0.01 -0.31 -0.23 0.07 0.16 -0.11 0.36 19 6 -0.06 0.01 -0.04 0.16 -0.08 -0.02 -0.04 -0.06 -0.08 20 1 -0.60 0.15 -0.14 0.14 -0.09 -0.02 0.03 0.06 -0.15 21 1 0.25 -0.19 -0.47 0.24 -0.01 -0.07 -0.09 -0.14 -0.08 22 1 0.16 0.07 0.47 0.19 -0.14 0.04 -0.07 -0.11 -0.16 7 8 9 A A A Frequencies -- 110.0635 132.2782 167.5154 Red. masses -- 2.8292 3.9804 3.3624 Frc consts -- 0.0202 0.0410 0.0556 IR Inten -- 2.5370 4.3099 8.5998 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.07 -0.05 0.09 0.00 -0.03 0.01 0.07 2 1 0.04 -0.04 -0.18 -0.02 0.14 0.01 -0.04 0.07 0.19 3 6 -0.02 -0.06 0.07 0.00 -0.01 0.08 -0.01 -0.01 0.02 4 1 0.02 -0.05 0.10 0.09 0.01 0.16 -0.06 0.00 0.07 5 6 -0.06 -0.09 0.16 -0.05 -0.15 0.07 0.07 0.08 -0.09 6 1 -0.24 -0.31 0.42 -0.07 -0.29 0.19 0.19 0.28 -0.30 7 6 0.09 0.12 -0.09 -0.04 -0.08 -0.06 0.01 -0.05 0.10 8 1 0.21 0.33 -0.31 0.01 0.02 -0.16 -0.09 -0.24 0.30 9 6 -0.01 -0.04 -0.05 -0.05 0.09 -0.04 -0.09 0.01 -0.04 10 8 -0.02 -0.07 -0.02 0.06 0.12 0.07 -0.08 0.01 -0.04 11 8 -0.02 0.03 -0.04 -0.11 0.02 -0.17 -0.15 -0.04 -0.15 12 6 0.06 0.07 -0.05 -0.05 -0.08 -0.05 0.07 0.04 0.02 13 8 0.04 0.02 -0.01 -0.06 0.00 -0.08 0.08 -0.01 0.04 14 8 0.06 0.08 -0.07 0.00 -0.12 0.04 0.09 0.12 -0.08 15 6 -0.04 -0.08 0.06 0.10 0.09 0.03 -0.03 -0.11 0.03 16 1 0.07 -0.18 0.08 -0.03 0.22 0.03 0.12 -0.25 0.05 17 1 -0.17 -0.02 0.08 0.17 0.09 0.03 -0.17 -0.07 0.04 18 1 -0.09 -0.14 0.12 0.23 0.12 0.03 -0.13 -0.17 0.07 19 6 -0.07 0.06 0.09 0.18 0.00 0.10 0.07 -0.04 0.11 20 1 -0.13 -0.02 0.14 0.15 -0.14 0.19 0.03 -0.18 0.19 21 1 -0.05 0.09 0.09 0.35 0.25 0.06 0.21 0.17 0.08 22 1 -0.05 0.14 0.14 0.24 -0.11 0.24 0.12 -0.11 0.23 10 11 12 A A A Frequencies -- 189.3245 219.1106 261.0465 Red. masses -- 3.7396 4.4072 4.6735 Frc consts -- 0.0790 0.1247 0.1876 IR Inten -- 4.2848 6.1332 12.9885 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.06 0.07 0.00 -0.03 0.14 -0.04 0.02 0.06 2 1 0.03 -0.10 0.16 -0.06 -0.02 0.34 -0.06 0.03 0.20 3 6 -0.01 0.04 0.19 0.00 0.02 -0.01 0.01 -0.05 0.01 4 1 -0.16 0.07 0.42 -0.10 0.02 0.02 0.07 -0.04 0.09 5 6 0.07 0.08 -0.02 0.07 0.11 -0.11 -0.02 -0.17 -0.07 6 1 0.28 0.16 -0.19 -0.01 0.05 -0.02 0.02 -0.21 -0.04 7 6 -0.10 -0.04 0.00 0.16 0.20 -0.18 -0.01 -0.16 -0.06 8 1 -0.23 -0.11 0.13 0.25 0.31 -0.31 0.09 -0.20 -0.07 9 6 0.13 -0.08 -0.06 -0.01 -0.05 0.00 0.05 0.00 -0.01 10 8 0.10 -0.11 -0.05 -0.03 -0.03 -0.08 0.12 0.08 -0.03 11 8 0.08 0.02 -0.11 -0.07 -0.05 -0.09 0.06 0.00 -0.02 12 6 -0.08 -0.03 -0.08 0.04 0.03 0.03 0.01 0.04 0.07 13 8 -0.12 -0.01 -0.06 0.00 -0.05 0.10 -0.18 0.24 0.09 14 8 -0.02 -0.01 -0.06 -0.09 -0.13 0.17 0.06 0.08 0.08 15 6 -0.02 0.07 0.08 0.05 0.03 -0.11 0.00 -0.18 -0.17 16 1 -0.06 0.11 0.11 -0.08 0.14 -0.16 0.14 -0.33 -0.22 17 1 -0.09 0.13 0.11 0.28 -0.08 -0.14 0.08 -0.29 -0.21 18 1 0.09 0.04 0.14 0.03 0.13 -0.22 -0.29 -0.14 -0.28 19 6 -0.09 0.10 0.08 -0.07 -0.02 0.10 -0.06 0.04 0.03 20 1 -0.21 -0.02 0.16 -0.15 -0.13 0.17 -0.12 0.00 0.06 21 1 -0.12 0.09 0.11 -0.03 0.06 0.10 -0.11 0.00 0.06 22 1 -0.07 0.30 0.12 -0.04 0.06 0.17 -0.06 0.16 0.04 13 14 15 A A A Frequencies -- 281.4961 357.8598 398.8205 Red. masses -- 5.6281 3.6337 4.2439 Frc consts -- 0.2628 0.2742 0.3977 IR Inten -- 22.6178 4.4523 5.2675 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 0.02 0.03 0.15 0.00 0.12 0.05 0.01 -0.17 2 1 -0.23 -0.01 0.14 0.18 0.02 0.05 0.17 0.01 -0.55 3 6 -0.13 -0.03 -0.09 0.21 0.00 -0.17 0.01 0.03 0.06 4 1 -0.09 -0.03 -0.15 0.36 -0.06 -0.61 -0.04 0.03 -0.02 5 6 -0.13 -0.03 -0.04 0.07 -0.03 0.13 0.07 0.18 0.12 6 1 -0.22 0.04 -0.03 -0.03 -0.15 0.25 0.13 0.27 -0.01 7 6 0.00 -0.01 0.08 -0.03 -0.03 0.04 -0.03 0.12 0.07 8 1 0.05 -0.06 0.08 -0.04 0.08 -0.04 -0.22 0.14 0.15 9 6 0.02 0.00 -0.02 0.03 -0.01 0.11 -0.09 0.02 0.01 10 8 0.25 0.24 -0.10 0.00 0.05 -0.09 0.03 0.12 -0.01 11 8 0.08 -0.09 0.00 -0.05 -0.08 -0.07 -0.04 -0.11 0.04 12 6 0.03 -0.02 0.02 -0.06 -0.02 0.01 0.00 -0.05 -0.09 13 8 0.19 -0.13 -0.03 -0.05 0.05 -0.03 -0.16 0.04 -0.04 14 8 0.02 -0.01 -0.03 -0.07 0.04 -0.06 0.12 -0.09 0.01 15 6 0.02 0.04 0.07 -0.09 0.07 0.02 0.14 -0.12 -0.03 16 1 0.00 0.06 0.09 -0.11 0.09 0.04 0.16 -0.14 -0.05 17 1 -0.03 0.08 0.08 -0.15 0.12 0.04 0.17 -0.16 -0.05 18 1 0.10 0.01 0.11 -0.02 0.05 0.07 0.07 -0.10 -0.07 19 6 -0.21 0.00 0.11 -0.06 -0.07 0.06 -0.10 -0.12 0.06 20 1 -0.35 -0.09 0.17 -0.12 -0.15 0.11 -0.13 -0.13 0.07 21 1 -0.32 -0.10 0.17 -0.05 -0.02 0.07 -0.13 -0.14 0.08 22 1 -0.21 0.29 0.11 -0.05 0.01 0.10 -0.10 -0.03 0.06 16 17 18 A A A Frequencies -- 437.2933 545.2479 596.1486 Red. masses -- 3.9519 4.9614 4.0387 Frc consts -- 0.4453 0.8691 0.8457 IR Inten -- 2.2074 3.3426 5.7902 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.17 0.10 0.18 -0.07 0.09 -0.12 -0.03 2 1 -0.20 -0.13 0.39 0.07 0.11 -0.08 0.15 -0.38 -0.66 3 6 -0.08 0.11 -0.15 0.01 0.32 0.02 -0.07 0.07 0.08 4 1 -0.06 0.06 -0.40 0.03 0.34 0.31 -0.11 0.04 -0.02 5 6 -0.15 0.07 0.08 -0.07 -0.04 -0.10 -0.07 -0.04 -0.06 6 1 -0.35 0.01 0.23 -0.07 -0.31 0.12 0.07 -0.06 -0.12 7 6 -0.08 0.08 0.12 -0.08 -0.07 -0.07 -0.09 -0.04 -0.09 8 1 -0.07 0.20 0.01 0.12 0.04 -0.25 -0.04 -0.12 -0.05 9 6 0.11 -0.03 0.06 0.05 0.09 -0.03 0.12 -0.05 0.32 10 8 -0.04 -0.11 -0.03 -0.11 -0.09 0.07 0.01 0.07 -0.13 11 8 0.02 0.06 -0.07 0.08 -0.15 -0.04 -0.12 0.05 -0.02 12 6 -0.04 -0.08 -0.01 -0.08 -0.05 0.11 -0.03 0.08 -0.02 13 8 -0.04 0.01 -0.06 0.11 -0.02 -0.03 0.06 -0.07 -0.01 14 8 0.13 -0.04 0.00 0.05 0.07 0.04 0.03 0.05 0.08 15 6 0.14 -0.11 -0.01 0.02 -0.02 0.00 0.03 -0.02 0.00 16 1 0.18 -0.16 -0.03 0.08 -0.07 -0.01 0.07 -0.07 -0.02 17 1 0.15 -0.14 -0.03 0.04 -0.05 -0.01 0.08 -0.07 -0.02 18 1 0.05 -0.10 -0.05 -0.09 -0.01 -0.04 -0.11 0.01 -0.07 19 6 0.06 0.08 -0.03 -0.08 -0.15 0.06 0.02 0.03 -0.01 20 1 0.06 0.06 -0.02 -0.19 -0.24 0.12 0.07 0.07 -0.04 21 1 0.08 0.11 -0.04 -0.17 -0.19 0.11 0.09 0.10 -0.05 22 1 0.07 0.04 -0.02 -0.09 0.14 0.05 0.03 -0.14 0.02 19 20 21 A A A Frequencies -- 623.8824 671.6379 731.8633 Red. masses -- 4.9513 5.0133 3.7566 Frc consts -- 1.1355 1.3324 1.1855 IR Inten -- 37.6844 29.5588 0.7975 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.12 0.02 -0.05 0.04 -0.06 0.20 -0.09 0.00 2 1 -0.03 0.06 -0.09 -0.06 -0.17 -0.33 0.05 -0.05 0.44 3 6 0.00 0.04 -0.02 -0.10 0.08 0.04 0.02 0.21 -0.08 4 1 0.24 0.02 -0.25 -0.11 0.10 0.22 -0.21 0.24 0.37 5 6 -0.08 -0.09 0.07 -0.04 -0.03 -0.09 -0.09 -0.03 -0.04 6 1 0.05 0.06 -0.11 -0.13 0.01 -0.05 -0.25 -0.25 0.22 7 6 -0.02 -0.03 0.03 0.21 0.00 0.12 -0.01 -0.05 0.08 8 1 -0.23 -0.43 0.45 0.33 -0.01 0.05 0.07 -0.09 0.07 9 6 0.08 0.08 0.03 0.13 0.04 0.19 -0.10 -0.10 -0.12 10 8 -0.08 -0.06 0.03 -0.06 -0.01 -0.04 0.11 0.02 -0.02 11 8 0.09 -0.06 -0.07 0.00 -0.02 -0.05 -0.13 0.05 0.11 12 6 0.20 0.31 -0.30 0.16 -0.14 0.08 0.11 0.08 -0.08 13 8 -0.06 -0.09 0.09 -0.07 0.16 0.09 -0.02 0.01 0.05 14 8 -0.05 -0.07 0.06 -0.06 -0.15 -0.22 -0.02 -0.06 -0.03 15 6 0.00 0.00 0.00 -0.05 0.02 -0.01 0.00 -0.01 0.00 16 1 -0.04 0.03 0.00 -0.20 0.18 0.06 -0.04 0.04 0.02 17 1 0.04 -0.01 0.00 -0.19 0.19 0.06 -0.03 0.03 0.01 18 1 0.02 0.02 -0.02 0.38 -0.07 0.20 0.12 -0.02 0.05 19 6 -0.01 -0.03 0.01 0.00 -0.01 0.00 -0.03 -0.03 0.02 20 1 -0.09 -0.11 0.06 -0.03 -0.04 0.02 0.08 0.09 -0.05 21 1 -0.07 -0.06 0.05 -0.02 -0.01 0.01 0.06 0.03 -0.04 22 1 -0.01 0.18 0.01 0.00 0.05 0.01 -0.02 -0.32 0.02 22 23 24 A A A Frequencies -- 837.1972 917.8980 941.8030 Red. masses -- 1.8030 2.1054 2.7628 Frc consts -- 0.7446 1.0451 1.4439 IR Inten -- 58.8237 8.8096 57.5613 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.13 -0.03 0.09 -0.10 0.14 -0.14 0.01 2 1 -0.18 0.07 0.58 -0.18 0.09 0.43 0.09 -0.05 0.24 3 6 0.04 -0.09 -0.09 0.00 0.05 0.02 0.01 0.00 -0.03 4 1 -0.19 0.01 0.68 0.30 0.03 -0.16 -0.16 0.01 0.10 5 6 0.03 0.02 0.01 -0.04 -0.08 0.10 -0.15 -0.09 0.07 6 1 -0.14 -0.02 0.13 0.31 0.31 -0.38 0.08 0.28 -0.33 7 6 -0.01 0.00 0.05 0.05 0.07 -0.08 0.03 0.11 -0.11 8 1 -0.03 0.09 -0.02 -0.10 -0.16 0.18 -0.23 -0.35 0.38 9 6 0.08 0.05 0.12 0.09 -0.02 0.01 -0.09 0.04 0.01 10 8 -0.04 0.03 -0.01 0.06 -0.06 -0.04 -0.07 0.09 0.04 11 8 0.00 -0.01 -0.02 -0.08 0.05 0.04 0.07 -0.04 -0.03 12 6 -0.01 0.02 -0.04 -0.02 -0.05 0.04 -0.04 -0.03 0.07 13 8 -0.02 -0.02 -0.02 0.01 0.01 -0.01 0.02 0.02 0.01 14 8 0.00 0.02 0.03 0.01 0.01 0.00 -0.01 -0.01 -0.04 15 6 0.00 0.01 0.01 0.00 0.00 0.00 0.03 -0.03 0.00 16 1 0.03 -0.03 -0.01 -0.01 0.01 -0.01 -0.03 0.03 0.00 17 1 0.02 -0.03 -0.01 0.01 0.00 0.00 0.00 0.02 0.01 18 1 -0.09 0.02 -0.04 -0.01 0.01 -0.01 0.14 -0.04 0.05 19 6 0.00 -0.02 0.00 -0.05 -0.06 0.04 0.06 0.05 -0.04 20 1 -0.02 -0.02 0.01 0.07 0.08 -0.05 -0.09 -0.10 0.05 21 1 -0.02 -0.03 0.01 0.05 0.01 -0.04 -0.07 -0.03 0.05 22 1 0.00 0.04 0.00 -0.04 -0.38 0.04 0.03 0.42 -0.04 25 26 27 A A A Frequencies -- 960.1633 980.1118 986.5418 Red. masses -- 2.0780 1.3038 1.9995 Frc consts -- 1.1287 0.7379 1.1466 IR Inten -- 47.7306 95.6508 2.5979 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.08 -0.03 0.01 -0.03 -0.06 0.07 0.10 2 1 0.10 -0.04 -0.41 -0.06 0.01 0.08 0.13 0.05 -0.49 3 6 0.02 0.02 -0.06 -0.01 -0.01 0.03 0.07 -0.05 -0.14 4 1 -0.03 0.07 0.37 0.01 -0.03 -0.12 -0.07 0.06 0.65 5 6 -0.02 -0.04 -0.02 0.07 0.06 -0.03 -0.01 0.00 0.06 6 1 -0.20 -0.03 0.08 -0.22 -0.42 0.47 0.06 0.13 -0.09 7 6 0.16 0.06 0.03 -0.01 0.03 -0.08 -0.08 0.02 -0.06 8 1 -0.09 -0.32 0.43 -0.34 -0.41 0.43 -0.13 0.01 -0.01 9 6 -0.01 -0.02 -0.02 0.01 0.00 0.01 0.02 -0.01 -0.01 10 8 0.02 -0.02 -0.01 0.01 -0.01 -0.01 0.03 -0.04 -0.01 11 8 -0.01 0.01 0.01 0.00 0.01 0.00 -0.01 0.02 0.01 12 6 -0.01 -0.09 -0.04 -0.02 0.00 0.04 -0.03 0.06 0.04 13 8 -0.05 -0.03 -0.08 0.02 0.02 0.02 0.04 0.02 0.04 14 8 0.04 0.04 0.06 -0.01 0.00 -0.02 -0.04 -0.01 -0.04 15 6 -0.08 0.07 0.02 0.03 -0.03 -0.01 0.07 -0.06 -0.02 16 1 0.07 -0.07 -0.05 -0.04 0.04 0.01 -0.05 0.06 0.03 17 1 0.07 -0.09 -0.04 -0.01 0.03 0.01 -0.04 0.06 0.03 18 1 -0.42 0.13 -0.16 0.15 -0.04 0.05 0.32 -0.10 0.11 19 6 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.03 -0.02 0.01 20 1 0.02 0.01 -0.01 0.01 0.02 -0.01 0.04 0.04 -0.02 21 1 0.02 0.02 -0.01 0.01 0.00 -0.01 0.04 0.03 -0.02 22 1 0.00 -0.06 0.01 0.00 -0.04 0.00 -0.01 -0.17 0.02 28 29 30 A A A Frequencies -- 1064.3534 1069.0785 1069.7774 Red. masses -- 3.2399 1.2940 1.2539 Frc consts -- 2.1625 0.8714 0.8455 IR Inten -- 2.5499 4.2118 6.1631 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.02 0.02 0.01 0.00 0.01 0.00 0.00 0.00 2 1 0.27 0.32 0.00 0.06 0.07 -0.02 -0.01 -0.01 0.00 3 6 0.05 -0.13 0.11 0.01 -0.02 0.02 0.00 0.00 0.00 4 1 0.17 -0.13 -0.14 0.05 -0.02 -0.02 0.00 0.00 0.00 5 6 -0.13 -0.01 -0.15 -0.02 0.00 -0.03 0.00 0.00 0.00 6 1 -0.48 0.14 -0.03 -0.08 0.02 -0.01 0.01 0.00 0.00 7 6 0.04 0.06 0.09 0.01 0.01 0.02 -0.01 -0.01 0.00 8 1 0.25 -0.08 0.06 0.05 -0.02 0.01 0.00 0.02 -0.02 9 6 0.06 0.08 -0.03 0.01 0.01 -0.01 0.00 0.00 0.00 10 8 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.06 0.11 -0.02 -0.03 0.00 -0.05 0.00 0.00 0.00 12 6 -0.09 0.06 0.01 -0.02 0.01 0.00 0.01 0.00 -0.01 13 8 -0.03 -0.02 -0.04 -0.01 0.00 -0.01 0.00 0.00 0.00 14 8 -0.07 0.03 -0.02 -0.01 0.01 0.00 0.03 0.03 -0.04 15 6 0.10 -0.06 0.02 0.02 -0.01 0.01 -0.06 -0.08 0.08 16 1 0.00 0.02 0.00 -0.01 0.01 -0.01 -0.50 0.35 -0.28 17 1 0.06 -0.01 0.02 0.03 -0.01 0.01 0.67 -0.12 0.04 18 1 0.12 -0.04 0.02 0.03 0.00 0.00 0.09 0.17 -0.16 19 6 -0.10 -0.15 0.01 0.06 0.00 0.11 0.00 0.00 0.00 20 1 0.06 -0.16 0.05 0.01 0.55 -0.26 0.00 -0.02 0.01 21 1 0.14 0.23 -0.02 -0.23 -0.67 -0.03 0.01 0.02 0.00 22 1 -0.01 -0.33 0.13 -0.09 0.06 -0.24 0.00 0.01 0.01 31 32 33 A A A Frequencies -- 1093.8514 1119.4040 1121.0509 Red. masses -- 4.1934 1.9423 2.2988 Frc consts -- 2.9562 1.4340 1.7021 IR Inten -- 6.8976 124.3993 64.6099 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.11 0.05 -0.01 0.03 0.00 0.03 0.00 -0.01 2 1 -0.08 -0.33 -0.06 0.04 0.11 -0.01 0.11 0.19 0.02 3 6 -0.05 -0.02 -0.05 0.01 -0.01 0.01 0.02 -0.02 0.02 4 1 -0.56 -0.05 -0.11 0.15 0.00 0.03 0.06 -0.02 0.00 5 6 0.02 0.02 0.07 -0.01 0.01 -0.02 -0.04 0.01 -0.03 6 1 0.13 -0.02 0.01 -0.09 0.05 0.00 -0.17 0.10 -0.01 7 6 -0.08 -0.03 -0.08 0.00 0.01 0.01 -0.01 0.01 0.01 8 1 -0.23 0.08 -0.06 0.00 0.02 0.00 0.01 0.00 0.00 9 6 0.05 0.13 -0.07 -0.02 -0.05 0.02 0.01 0.01 0.01 10 8 -0.06 0.05 0.04 0.04 -0.03 -0.02 -0.02 0.01 0.01 11 8 0.10 0.19 -0.08 -0.05 0.11 0.03 0.03 -0.11 -0.01 12 6 0.09 -0.05 0.00 -0.02 0.02 0.00 -0.02 0.02 0.00 13 8 0.03 0.03 0.05 -0.01 -0.01 -0.02 -0.01 -0.02 -0.02 14 8 0.12 -0.07 0.01 0.09 0.00 0.06 0.14 -0.02 0.08 15 6 -0.15 0.08 -0.03 -0.09 -0.02 -0.08 -0.15 -0.01 -0.11 16 1 -0.03 -0.01 -0.02 -0.19 0.13 0.06 -0.27 0.17 0.08 17 1 -0.02 0.00 -0.03 -0.15 0.18 0.02 -0.21 0.24 0.02 18 1 -0.10 0.04 -0.02 0.34 -0.10 0.13 0.45 -0.13 0.17 19 6 -0.10 -0.24 0.10 0.08 -0.12 -0.04 -0.05 0.13 0.02 20 1 0.10 0.15 -0.11 -0.25 -0.32 0.11 0.19 0.24 -0.08 21 1 0.05 -0.13 -0.05 -0.19 -0.15 0.18 0.15 0.14 -0.14 22 1 -0.07 -0.35 0.01 0.05 0.59 -0.04 -0.04 -0.43 0.03 34 35 36 A A A Frequencies -- 1132.5973 1191.3963 1199.8035 Red. masses -- 2.3199 1.8879 2.7594 Frc consts -- 1.7533 1.5788 2.3404 IR Inten -- 15.5361 116.0126 366.9376 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 -0.01 0.00 0.00 0.01 0.05 -0.02 0.03 2 1 0.25 0.49 0.01 -0.12 -0.24 -0.03 -0.12 -0.39 -0.09 3 6 0.05 -0.06 0.03 0.01 -0.02 -0.01 0.02 -0.06 0.03 4 1 0.20 -0.04 0.05 -0.18 -0.03 -0.04 -0.01 -0.06 -0.06 5 6 -0.09 0.04 -0.05 0.02 0.02 0.04 -0.02 -0.01 -0.03 6 1 -0.25 0.10 0.00 0.18 -0.09 0.04 -0.39 0.24 -0.02 7 6 -0.11 0.03 -0.04 0.00 0.02 0.01 -0.03 -0.01 -0.03 8 1 -0.23 0.10 -0.03 0.69 -0.45 0.03 -0.43 0.24 -0.01 9 6 0.00 -0.03 0.03 0.08 0.07 -0.06 0.18 0.18 -0.14 10 8 0.03 -0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 0.01 11 8 -0.02 -0.02 0.01 -0.06 -0.03 0.04 -0.14 -0.07 0.09 12 6 0.03 0.01 0.03 -0.12 0.12 0.05 0.08 -0.07 -0.02 13 8 0.04 0.04 0.07 -0.01 -0.01 -0.02 0.01 0.01 0.02 14 8 0.08 -0.13 -0.08 0.06 -0.08 -0.05 -0.02 0.04 0.02 15 6 -0.08 0.11 0.05 -0.04 0.03 0.01 0.01 -0.01 -0.01 16 1 0.22 -0.21 -0.11 0.10 -0.11 -0.09 -0.06 0.06 0.05 17 1 0.17 -0.24 -0.08 0.07 -0.15 -0.06 -0.04 0.07 0.03 18 1 -0.41 0.13 -0.14 0.02 0.00 0.02 -0.02 0.00 -0.01 19 6 0.02 0.02 -0.02 0.02 0.02 -0.02 0.05 0.05 -0.04 20 1 -0.03 -0.04 0.02 -0.10 -0.07 0.04 -0.25 -0.14 0.09 21 1 -0.02 0.00 0.02 -0.10 -0.04 0.07 -0.25 -0.08 0.20 22 1 0.01 0.08 0.00 0.02 -0.01 0.02 0.04 -0.08 0.06 37 38 39 A A A Frequencies -- 1210.5967 1237.3456 1237.7015 Red. masses -- 1.1507 1.0567 1.0568 Frc consts -- 0.9936 0.9532 0.9538 IR Inten -- 53.5786 29.9321 35.4079 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.28 -0.59 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.65 0.04 0.19 -0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.02 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.19 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.11 0.09 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.04 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 8 -0.02 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.03 0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 12 6 -0.04 0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.02 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.03 0.04 -0.04 16 1 0.04 -0.05 -0.05 -0.02 0.03 0.03 -0.23 0.29 0.31 17 1 0.02 -0.07 -0.03 0.02 -0.03 -0.02 0.17 -0.39 -0.17 18 1 0.02 0.00 0.02 -0.03 -0.05 0.04 -0.33 -0.49 0.45 19 6 -0.01 -0.01 0.01 0.03 0.00 0.06 0.00 0.00 -0.01 20 1 0.06 0.04 -0.02 -0.51 -0.12 0.08 0.04 0.02 -0.01 21 1 0.06 0.01 -0.05 0.32 0.17 -0.20 -0.03 -0.01 0.02 22 1 -0.01 0.01 -0.02 -0.28 -0.10 -0.66 0.03 0.01 0.06 40 41 42 A A A Frequencies -- 1246.5864 1247.5428 1269.0380 Red. masses -- 1.0706 1.0882 1.4103 Frc consts -- 0.9802 0.9979 1.3381 IR Inten -- 18.4764 51.8920 116.4533 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 -0.03 0.01 2 1 -0.02 -0.05 0.00 0.00 -0.01 -0.01 0.00 -0.04 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.05 -0.02 4 1 0.07 0.00 0.03 -0.09 -0.01 -0.03 0.35 -0.01 0.12 5 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.10 0.04 -0.06 6 1 0.04 -0.03 0.01 -0.06 0.05 0.00 0.67 -0.57 0.01 7 6 -0.02 0.01 0.00 0.00 0.00 -0.01 -0.04 0.08 0.05 8 1 0.09 -0.06 0.00 -0.01 0.00 0.00 -0.02 0.07 0.06 9 6 0.00 0.00 0.00 0.02 0.02 -0.01 0.03 0.03 -0.02 10 8 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.01 0.00 11 8 0.00 0.00 0.00 -0.03 0.00 0.02 -0.01 0.00 0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.05 -0.02 13 8 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 -0.02 -0.01 0.00 0.00 0.00 0.01 0.01 0.02 15 6 -0.01 -0.04 -0.05 0.00 0.01 0.01 0.00 0.00 0.00 16 1 0.05 0.00 0.64 -0.01 0.00 -0.07 -0.05 0.04 -0.08 17 1 0.36 0.52 0.20 -0.04 -0.06 -0.02 -0.10 -0.03 -0.01 18 1 -0.28 0.06 -0.17 0.03 -0.01 0.02 0.02 0.00 0.01 19 6 -0.01 0.00 0.00 -0.05 0.02 0.03 0.00 0.00 0.00 20 1 0.06 -0.04 0.03 0.49 -0.32 0.22 0.02 -0.05 0.04 21 1 0.04 -0.04 -0.06 0.29 -0.34 -0.51 0.00 -0.05 -0.03 22 1 -0.01 0.04 -0.01 -0.07 0.31 -0.10 -0.01 -0.01 -0.01 43 44 45 A A A Frequencies -- 1293.1373 1332.0510 1336.1119 Red. masses -- 1.6295 1.1906 1.2627 Frc consts -- 1.6055 1.2446 1.3282 IR Inten -- 190.6636 18.7022 126.5116 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 -0.04 0.00 0.00 -0.02 0.00 2 1 0.00 -0.01 0.01 0.07 0.13 0.01 0.04 0.07 0.00 3 6 0.00 -0.01 0.00 -0.04 0.02 -0.01 -0.02 0.00 -0.01 4 1 0.28 0.01 0.11 0.15 0.03 0.05 0.12 0.01 0.04 5 6 0.00 0.07 0.04 0.02 0.00 0.01 0.00 0.02 0.01 6 1 -0.24 0.22 0.04 -0.02 0.03 0.01 -0.03 0.03 0.01 7 6 -0.12 0.01 -0.06 0.00 -0.01 -0.01 -0.03 0.00 -0.01 8 1 0.60 -0.44 -0.03 0.03 -0.02 -0.01 0.11 -0.08 -0.01 9 6 -0.01 -0.01 0.00 -0.01 -0.02 0.01 0.01 0.01 -0.01 10 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 11 8 0.01 0.00 0.00 0.03 0.04 -0.02 -0.01 -0.01 0.00 12 6 0.11 -0.11 -0.03 0.00 0.00 0.00 0.06 -0.05 -0.02 13 8 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 14 8 -0.01 0.03 0.03 -0.01 0.00 0.00 -0.05 0.05 0.02 15 6 0.03 -0.01 0.01 -0.01 0.00 0.00 -0.07 0.04 -0.01 16 1 -0.18 0.18 -0.12 0.05 -0.05 0.02 0.38 -0.37 0.12 17 1 -0.27 0.03 0.02 0.06 -0.02 -0.01 0.52 -0.16 -0.07 18 1 -0.16 0.03 -0.07 0.06 -0.01 0.03 0.48 -0.08 0.25 19 6 0.00 -0.01 0.00 0.02 0.07 -0.02 0.00 -0.01 0.00 20 1 0.01 0.03 -0.02 -0.15 -0.46 0.29 0.03 0.08 -0.05 21 1 0.02 0.03 0.00 -0.28 -0.48 -0.01 0.05 0.08 0.00 22 1 0.00 0.03 0.00 0.04 -0.54 0.04 -0.01 0.10 -0.01 46 47 48 A A A Frequencies -- 1356.6381 1780.1126 1799.2626 Red. masses -- 2.2809 9.6468 10.9077 Frc consts -- 2.4734 18.0107 20.8052 IR Inten -- 128.1266 112.0274 163.8862 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.18 -0.02 0.27 0.22 0.04 -0.31 -0.20 -0.05 2 1 -0.31 -0.57 0.03 0.08 -0.12 0.08 -0.06 0.14 -0.06 3 6 0.17 -0.07 0.06 -0.26 -0.19 -0.06 0.40 0.15 0.09 4 1 -0.55 -0.08 -0.16 0.17 -0.08 0.09 0.05 0.16 -0.03 5 6 -0.10 0.01 -0.04 -0.27 0.41 0.17 -0.24 0.24 0.06 6 1 -0.01 -0.04 -0.03 0.21 -0.01 0.17 -0.01 0.11 0.10 7 6 -0.05 0.04 0.00 0.30 -0.40 -0.16 0.13 -0.21 -0.12 8 1 0.07 -0.04 0.02 -0.15 -0.10 -0.19 -0.22 0.02 -0.06 9 6 -0.09 -0.09 0.04 -0.05 0.02 0.02 0.21 -0.24 -0.10 10 8 0.01 -0.01 -0.01 0.03 -0.03 -0.01 -0.14 0.16 0.08 11 8 0.03 0.02 -0.02 0.00 -0.01 0.00 -0.01 0.02 0.00 12 6 0.05 -0.05 -0.02 -0.05 0.01 -0.02 0.19 0.13 0.26 13 8 0.00 0.00 0.00 0.01 0.00 0.01 -0.12 -0.09 -0.17 14 8 -0.01 0.02 0.01 -0.02 0.01 0.00 -0.01 0.00 -0.01 15 6 -0.02 0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.01 16 1 0.07 -0.07 0.02 0.01 -0.01 0.00 -0.01 0.01 0.02 17 1 0.09 -0.04 -0.02 0.01 -0.01 0.00 -0.01 0.02 0.01 18 1 0.11 -0.02 0.06 0.00 0.00 0.00 -0.05 0.02 -0.02 19 6 0.01 0.03 -0.01 0.00 0.01 0.00 0.00 -0.02 0.00 20 1 -0.06 -0.13 0.08 0.00 0.00 0.00 0.02 0.00 0.00 21 1 -0.09 -0.14 0.01 0.00 0.00 0.00 0.02 0.01 -0.01 22 1 0.02 -0.18 0.01 0.00 -0.01 0.00 0.01 0.05 -0.01 49 50 51 A A A Frequencies -- 1802.9714 1814.8211 2673.6889 Red. masses -- 11.8796 11.1957 1.0908 Frc consts -- 22.7526 21.7256 4.5943 IR Inten -- 389.9577 138.6536 57.1657 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.06 0.02 -0.24 -0.29 -0.03 0.00 0.00 0.00 2 1 -0.01 -0.11 0.04 -0.22 -0.07 -0.03 0.00 0.00 0.00 3 6 -0.16 -0.06 -0.04 0.32 0.13 0.08 0.00 0.00 0.00 4 1 0.01 -0.07 0.03 0.07 0.13 0.01 0.00 0.00 0.00 5 6 0.07 -0.05 -0.01 -0.14 0.13 0.02 0.00 0.00 0.00 6 1 0.03 -0.08 -0.05 -0.03 0.10 0.06 0.00 0.00 0.00 7 6 -0.11 0.06 -0.02 0.11 -0.11 -0.03 0.00 0.00 0.00 8 1 -0.15 0.16 0.02 0.02 -0.09 -0.12 0.01 0.01 0.01 9 6 -0.21 0.26 0.11 -0.31 0.49 0.17 0.00 0.00 0.00 10 8 0.14 -0.17 -0.08 0.22 -0.27 -0.13 0.00 0.00 0.00 11 8 0.01 -0.01 -0.01 0.02 0.00 -0.01 0.00 0.00 0.00 12 6 0.40 0.23 0.50 -0.11 -0.05 -0.12 0.00 0.00 0.00 13 8 -0.23 -0.17 -0.33 0.05 0.04 0.08 0.00 0.00 0.00 14 8 -0.01 -0.02 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 15 6 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 16 1 -0.03 0.03 0.03 0.01 -0.01 -0.01 -0.04 -0.04 0.00 17 1 -0.02 0.05 0.02 0.01 -0.01 0.00 0.00 -0.02 0.06 18 1 -0.09 0.03 -0.04 0.02 -0.01 0.01 0.00 0.01 0.00 19 6 0.00 0.01 0.00 -0.01 0.01 0.00 0.03 0.01 0.08 20 1 -0.03 -0.01 0.00 -0.05 -0.02 0.01 0.03 -0.40 -0.61 21 1 -0.02 -0.01 0.01 -0.04 -0.02 0.02 -0.45 0.27 -0.41 22 1 0.00 -0.05 0.01 -0.01 -0.08 0.01 0.04 0.00 0.03 52 53 54 A A A Frequencies -- 2674.8305 2689.6079 2690.3017 Red. masses -- 1.0907 1.0920 1.0918 Frc consts -- 4.5977 4.6543 4.6558 IR Inten -- 66.8021 67.2600 57.5476 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 1 0.00 0.00 0.00 0.01 -0.01 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.02 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.03 0.05 0.06 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 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 -0.04 -0.06 0.05 0.00 0.00 0.00 0.01 0.05 0.07 16 1 0.49 0.50 -0.03 0.00 0.00 0.00 -0.32 -0.31 0.07 17 1 -0.01 0.24 -0.66 0.00 0.00 0.00 0.01 0.20 -0.39 18 1 -0.02 -0.03 0.02 0.00 0.00 0.00 0.14 -0.56 -0.50 19 6 0.00 0.00 0.01 0.08 -0.03 -0.03 0.00 0.00 0.00 20 1 0.00 -0.04 -0.06 0.03 0.21 0.36 0.00 0.00 0.00 21 1 -0.04 0.02 -0.03 -0.30 0.17 -0.34 0.00 0.00 -0.01 22 1 0.01 0.00 0.00 -0.70 -0.02 0.31 -0.01 0.00 0.00 55 56 57 A A A Frequencies -- 2696.0828 2714.0548 2719.7119 Red. masses -- 1.0702 1.0713 1.0727 Frc consts -- 4.5835 4.6495 4.6751 IR Inten -- 40.1050 42.2330 250.8207 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.00 0.00 -0.02 0.01 -0.01 2 1 -0.04 0.02 -0.01 0.22 -0.11 0.07 0.28 -0.14 0.09 3 6 0.00 -0.01 0.00 0.00 -0.05 0.01 -0.01 -0.04 0.00 4 1 0.00 0.08 -0.01 -0.02 0.72 -0.10 -0.01 0.54 -0.07 5 6 0.01 0.02 0.02 0.02 0.02 0.03 -0.02 -0.03 -0.04 6 1 -0.18 -0.24 -0.33 -0.21 -0.30 -0.40 0.27 0.38 0.51 7 6 -0.02 -0.04 -0.05 0.01 0.02 0.02 -0.01 -0.02 -0.02 8 1 0.32 0.51 0.64 -0.11 -0.19 -0.24 0.11 0.19 0.23 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 0.00 -0.01 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.03 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.04 0.04 0.00 -0.01 0.00 0.00 0.01 0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.01 0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.02 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 2737.3807 2756.8283 2757.4680 Red. masses -- 1.0742 1.0221 1.0221 Frc consts -- 4.7427 4.5769 4.5787 IR Inten -- 226.4399 34.3708 23.1292 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.78 -0.39 0.25 -0.02 0.01 -0.01 -0.03 0.01 -0.01 3 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.01 -0.39 0.05 0.00 0.02 0.00 0.00 0.02 0.00 5 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.05 -0.07 -0.09 0.00 0.00 0.01 0.01 0.01 0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 9 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 6 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 -0.01 0.00 0.00 15 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 0.02 0.00 16 1 0.01 0.01 0.00 -0.10 -0.10 0.01 0.36 0.38 -0.04 17 1 0.00 -0.01 0.02 0.00 0.05 -0.13 -0.01 -0.19 0.50 18 1 0.00 -0.01 -0.01 -0.03 0.12 0.11 0.10 -0.44 -0.41 19 6 0.00 0.00 0.00 0.01 0.03 -0.01 0.00 0.01 0.00 20 1 0.00 -0.01 -0.02 0.01 -0.26 -0.44 0.00 -0.07 -0.12 21 1 0.02 -0.01 0.02 0.37 -0.20 0.35 0.10 -0.05 0.09 22 1 -0.02 0.00 0.01 -0.56 0.00 0.24 -0.15 0.00 0.06 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 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 8 and mass 15.99491 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 6 and mass 12.00000 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 -- 1083.769894275.268454968.18907 X 0.99997 -0.00402 -0.00599 Y 0.00391 0.99982 -0.01832 Z 0.00606 0.01830 0.99981 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07992 0.02026 0.01743 Rotational constants (GHZ): 1.66524 0.42214 0.36326 Zero-point vibrational energy 411081.5 (Joules/Mol) 98.25085 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 21.81 29.87 34.85 39.38 85.27 (Kelvin) 141.29 158.36 190.32 241.02 272.40 315.25 375.59 405.01 514.88 573.81 629.17 784.49 857.72 897.63 966.34 1052.99 1204.54 1320.65 1355.04 1381.46 1410.16 1419.41 1531.37 1538.16 1539.17 1573.81 1610.57 1612.94 1629.55 1714.15 1726.25 1741.78 1780.26 1780.77 1793.56 1794.93 1825.86 1860.53 1916.52 1922.36 1951.90 2561.18 2588.73 2594.07 2611.12 3846.84 3848.48 3869.74 3870.74 3879.06 3904.91 3913.05 3938.48 3966.46 3967.38 Zero-point correction= 0.156573 (Hartree/Particle) Thermal correction to Energy= 0.170863 Thermal correction to Enthalpy= 0.171807 Thermal correction to Gibbs Free Energy= 0.110339 Sum of electronic and zero-point Energies= -0.068413 Sum of electronic and thermal Energies= -0.054123 Sum of electronic and thermal Enthalpies= -0.053179 Sum of electronic and thermal Free Energies= -0.114646 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.218 46.795 129.370 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.301 Rotational 0.889 2.981 31.510 Vibrational 105.441 40.833 56.559 Vibration 1 0.593 1.986 7.184 Vibration 2 0.593 1.986 6.560 Vibration 3 0.593 1.985 6.254 Vibration 4 0.593 1.984 6.012 Vibration 5 0.597 1.974 4.482 Vibration 6 0.604 1.950 3.490 Vibration 7 0.606 1.941 3.268 Vibration 8 0.612 1.921 2.913 Vibration 9 0.624 1.882 2.463 Vibration 10 0.633 1.855 2.234 Vibration 11 0.647 1.812 1.966 Vibration 12 0.669 1.744 1.655 Vibration 13 0.681 1.708 1.525 Vibration 14 0.733 1.559 1.131 Vibration 15 0.765 1.473 0.967 Vibration 16 0.798 1.389 0.835 Vibration 17 0.900 1.150 0.554 Vibration 18 0.954 1.040 0.456 Q Log10(Q) Ln(Q) Total Bot 0.176889D-50 -50.752298 -116.861485 Total V=0 0.184496D+22 21.265986 48.966743 Vib (Bot) 0.118156D-64 -64.927544 -149.501195 Vib (Bot) 1 0.136650D+02 1.135609 2.614837 Vib (Bot) 2 0.997615D+01 0.998963 2.300197 Vib (Bot) 3 0.855045D+01 0.931989 2.145984 Vib (Bot) 4 0.756613D+01 0.878874 2.023681 Vib (Bot) 5 0.348475D+01 0.542172 1.248396 Vib (Bot) 6 0.209064D+01 0.320279 0.737470 Vib (Bot) 7 0.186083D+01 0.269706 0.621020 Vib (Bot) 8 0.154030D+01 0.187605 0.431977 Vib (Bot) 9 0.120400D+01 0.080626 0.185648 Vib (Bot) 10 0.105739D+01 0.024234 0.055802 Vib (Bot) 11 0.903094D+00 -0.044267 -0.101929 Vib (Bot) 12 0.743667D+00 -0.128622 -0.296162 Vib (Bot) 13 0.682460D+00 -0.165923 -0.382052 Vib (Bot) 14 0.512914D+00 -0.289955 -0.667647 Vib (Bot) 15 0.447294D+00 -0.349407 -0.804539 Vib (Bot) 16 0.396171D+00 -0.402117 -0.925909 Vib (Bot) 17 0.289130D+00 -0.538907 -1.240879 Vib (Bot) 18 0.251466D+00 -0.599521 -1.380448 Vib (V=0) 0.123237D+08 7.090740 16.327032 Vib (V=0) 1 0.141741D+02 1.151497 2.651419 Vib (V=0) 2 0.104887D+02 1.020721 2.350296 Vib (V=0) 3 0.906505D+01 0.957370 2.204427 Vib (V=0) 4 0.808263D+01 0.907553 2.089717 Vib (V=0) 5 0.402044D+01 0.604273 1.391391 Vib (V=0) 6 0.264960D+01 0.423180 0.974408 Vib (V=0) 7 0.242683D+01 0.385039 0.886586 Vib (V=0) 8 0.211942D+01 0.326217 0.751143 Vib (V=0) 9 0.180369D+01 0.256162 0.589836 Vib (V=0) 10 0.166964D+01 0.222624 0.512611 Vib (V=0) 11 0.153227D+01 0.185335 0.426749 Vib (V=0) 12 0.139613D+01 0.144924 0.333701 Vib (V=0) 13 0.134602D+01 0.129052 0.297153 Vib (V=0) 14 0.121630D+01 0.085040 0.195811 Vib (V=0) 15 0.117087D+01 0.068510 0.157751 Vib (V=0) 16 0.113793D+01 0.056115 0.129209 Vib (V=0) 17 0.107758D+01 0.032449 0.074716 Vib (V=0) 18 0.105967D+01 0.025172 0.057961 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.871667D+08 7.940350 18.283333 Rotational 0.171750D+07 6.234896 14.356378 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001716 0.000000205 0.000000405 2 1 0.000000733 0.000000170 0.000000077 3 6 -0.000003102 -0.000001695 -0.000000058 4 1 0.000000933 0.000002626 -0.000000353 5 6 0.000005345 -0.000002101 0.000005187 6 1 -0.000003049 0.000000926 -0.000003532 7 6 -0.000002955 0.000000645 0.000000458 8 1 0.000000681 -0.000000101 -0.000000551 9 6 0.000003326 -0.000000307 -0.000002911 10 8 -0.000002651 -0.000000814 0.000001383 11 8 0.000001855 0.000003879 0.000001348 12 6 -0.000003110 0.000000406 -0.000006430 13 8 0.000001861 -0.000000818 0.000005404 14 8 -0.000004158 -0.000002693 -0.000001522 15 6 0.000009068 0.000004366 -0.000004132 16 1 -0.000000718 -0.000000668 0.000001029 17 1 0.000000748 -0.000000277 0.000002411 18 1 -0.000001132 0.000000047 0.000001991 19 6 -0.000008084 -0.000005226 -0.000000457 20 1 0.000001225 0.000000427 -0.000001517 21 1 0.000002058 0.000000729 0.000002497 22 1 0.000002843 0.000000272 -0.000000724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009068 RMS 0.000002824 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008507 RMS 0.000001819 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 --- 0.00004 0.00011 0.00098 0.00124 0.00368 Eigenvalues --- 0.01568 0.01586 0.01759 0.02200 0.02341 Eigenvalues --- 0.02388 0.03121 0.03452 0.05052 0.05075 Eigenvalues --- 0.05998 0.06005 0.06044 0.06048 0.10631 Eigenvalues --- 0.10708 0.10862 0.11319 0.11399 0.11450 Eigenvalues --- 0.12157 0.12635 0.13100 0.13909 0.14210 Eigenvalues --- 0.14304 0.14627 0.14814 0.14854 0.17333 Eigenvalues --- 0.17668 0.21465 0.21525 0.23947 0.25873 Eigenvalues --- 0.25895 0.26289 0.26307 0.26642 0.27086 Eigenvalues --- 0.27240 0.27711 0.27735 0.33972 0.36719 Eigenvalues --- 0.37286 0.41360 0.42182 0.44172 0.50387 Eigenvalues --- 0.50459 0.76725 0.79878 0.90672 0.91136 Angle between quadratic step and forces= 82.33 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01158044 RMS(Int)= 0.00015788 Iteration 2 RMS(Cart)= 0.00016218 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07238 0.00000 0.00000 0.00000 0.00000 2.07238 R2 2.52713 0.00000 0.00000 0.00000 0.00000 2.52713 R3 2.79476 0.00000 0.00000 0.00000 0.00000 2.79475 R4 2.08085 0.00000 0.00000 0.00001 0.00001 2.08086 R5 2.77202 0.00000 0.00000 -0.00001 -0.00001 2.77201 R6 2.08150 0.00000 0.00000 0.00002 0.00002 2.08152 R7 2.52802 0.00000 0.00000 0.00000 0.00000 2.52802 R8 2.08059 0.00000 0.00000 0.00000 0.00000 2.08059 R9 2.79607 0.00000 0.00000 0.00000 0.00000 2.79607 R10 2.28518 0.00000 0.00000 0.00000 0.00000 2.28518 R11 2.60571 0.00000 0.00000 0.00001 0.00001 2.60572 R12 2.74636 0.00000 0.00000 0.00001 0.00001 2.74637 R13 2.28884 -0.00001 0.00000 -0.00001 -0.00001 2.28883 R14 2.60199 0.00000 0.00000 0.00000 0.00000 2.60199 R15 2.74540 -0.00001 0.00000 -0.00002 -0.00002 2.74538 R16 2.06816 0.00000 0.00000 0.00015 0.00015 2.06831 R17 2.06835 0.00000 0.00000 -0.00013 -0.00013 2.06822 R18 2.06962 0.00000 0.00000 0.00000 0.00000 2.06962 R19 2.06915 0.00000 0.00000 -0.00006 -0.00006 2.06910 R20 2.06808 0.00000 0.00000 0.00000 0.00000 2.06809 R21 2.06945 0.00000 0.00000 0.00002 0.00002 2.06947 A1 2.12050 0.00000 0.00000 -0.00001 -0.00001 2.12049 A2 1.98112 0.00000 0.00000 0.00000 0.00000 1.98111 A3 2.18149 0.00000 0.00000 0.00001 0.00001 2.18149 A4 2.08293 0.00000 0.00000 0.00000 0.00000 2.08293 A5 2.22184 0.00000 0.00000 0.00000 0.00000 2.22184 A6 1.97806 0.00000 0.00000 0.00000 0.00000 1.97806 A7 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A8 2.17636 0.00000 0.00000 0.00001 0.00001 2.17637 A9 2.10932 0.00000 0.00000 -0.00003 -0.00003 2.10929 A10 2.15908 0.00000 0.00000 0.00000 0.00000 2.15907 A11 2.10280 0.00000 0.00000 0.00000 0.00000 2.10279 A12 2.02117 0.00000 0.00000 0.00001 0.00001 2.02118 A13 2.26956 0.00000 0.00000 0.00001 0.00001 2.26957 A14 1.88821 0.00000 0.00000 0.00003 0.00003 1.88824 A15 2.12479 0.00000 0.00000 -0.00003 -0.00003 2.12476 A16 2.03428 0.00000 0.00000 -0.00008 -0.00008 2.03420 A17 2.25879 0.00000 0.00000 0.00000 0.00000 2.25879 A18 1.89807 0.00000 0.00000 -0.00002 -0.00002 1.89804 A19 2.12631 0.00000 0.00000 0.00002 0.00002 2.12633 A20 2.03321 0.00000 0.00000 0.00004 0.00004 2.03324 A21 1.91457 0.00000 0.00000 0.00180 0.00180 1.91637 A22 1.91167 0.00000 0.00000 -0.00185 -0.00185 1.90982 A23 1.78803 0.00000 0.00000 0.00007 0.00007 1.78810 A24 1.93264 0.00000 0.00000 0.00004 0.00004 1.93268 A25 1.95656 0.00000 0.00000 0.00003 0.00003 1.95659 A26 1.95486 0.00000 0.00000 -0.00009 -0.00009 1.95477 A27 1.92054 0.00000 0.00000 -0.00039 -0.00039 1.92015 A28 1.90466 0.00000 0.00000 0.00047 0.00047 1.90513 A29 1.78932 0.00000 0.00000 -0.00011 -0.00011 1.78922 A30 1.93281 0.00000 0.00000 -0.00002 -0.00002 1.93279 A31 1.95648 0.00000 0.00000 0.00002 0.00002 1.95650 A32 1.95453 0.00000 0.00000 0.00003 0.00003 1.95457 D1 -0.02608 0.00000 0.00000 0.00000 0.00000 -0.02608 D2 3.08500 0.00000 0.00000 0.00000 0.00000 3.08500 D3 3.13023 0.00000 0.00000 0.00001 0.00001 3.13024 D4 -0.04187 0.00000 0.00000 0.00001 0.00001 -0.04186 D5 2.32764 0.00000 0.00000 0.00023 0.00023 2.32787 D6 -0.77579 0.00000 0.00000 0.00011 0.00011 -0.77568 D7 -0.82764 0.00000 0.00000 0.00022 0.00022 -0.82742 D8 2.35212 0.00000 0.00000 0.00010 0.00010 2.35222 D9 -2.32367 0.00000 0.00000 0.00002 0.00002 -2.32365 D10 0.84813 0.00000 0.00000 0.00002 0.00002 0.84816 D11 0.78897 0.00000 0.00000 0.00001 0.00001 0.78898 D12 -2.32242 0.00000 0.00000 0.00002 0.00002 -2.32240 D13 -0.05486 0.00000 0.00000 -0.00002 -0.00002 -0.05487 D14 3.10549 0.00000 0.00000 0.00002 0.00002 3.10551 D15 3.11877 0.00000 0.00000 -0.00001 -0.00001 3.11876 D16 -0.00406 0.00000 0.00000 0.00002 0.00002 -0.00404 D17 0.06920 0.00000 0.00000 -0.00030 -0.00030 0.06890 D18 -3.06583 0.00000 0.00000 0.00032 0.00032 -3.06552 D19 -3.05505 0.00000 0.00000 -0.00027 -0.00027 -3.05533 D20 0.09310 0.00000 0.00000 0.00035 0.00035 0.09344 D21 3.13573 0.00000 0.00000 -0.00030 -0.00030 3.13544 D22 0.02850 0.00000 0.00000 -0.00041 -0.00041 0.02809 D23 -0.93232 0.00000 0.00000 -0.00705 -0.00705 -0.93936 D24 1.19181 0.00000 0.00000 -0.00702 -0.00702 1.18478 D25 -3.01656 0.00000 0.00000 -0.00683 -0.00683 -3.02339 D26 -3.13482 0.00000 0.00000 0.00141 0.00141 -3.13340 D27 0.01274 0.00000 0.00000 0.00198 0.00198 0.01472 D28 -1.04568 0.00000 0.00000 0.02995 0.02995 -1.01573 D29 1.07893 0.00000 0.00000 0.02996 0.02996 1.10889 D30 -3.12660 0.00000 0.00000 0.02906 0.02906 -3.09754 Item Value Threshold Converged? 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Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 03 11:36:16 2017.