Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2644. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 05-Dec-2013 ****************************************** %chk=H:\Comp Phys\Diels Alder\Regio\DW_ENDORTS_OPT21.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt=(ts,modredundant,noeigen) freq rhf/3-21g geom=connectivity ---------------------------------------------------------------- 1/5=1,11=1,18=120,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------- Regio TS OPT2 ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.802 -0.71 1.40688 C 0.81415 0.71344 1.40841 C 1.35637 1.36923 0.33808 C 2.41969 0.75118 -0.49926 C 2.40783 -0.77081 -0.49921 C 1.32957 -1.37209 0.33212 H 1.21981 2.45646 0.21721 H 2.35619 1.13371 -1.55286 H 2.34495 -1.15218 -1.5532 H 1.17916 -2.45787 0.21296 H 0.22497 -1.23936 2.18075 H 0.24514 1.25053 2.18293 H 3.38791 -1.14422 -0.0872 H 3.40814 1.1092 -0.09354 C -1.46649 1.14204 -0.24998 C -0.29872 0.68868 -1.06032 C -0.30105 -0.69253 -1.05532 C -1.47382 -1.13456 -0.24383 H 0.20977 1.36653 -1.7477 H 0.19596 -1.37519 -1.74709 O -2.15428 0.00677 0.22544 O -1.94894 -2.21524 0.06255 O -1.93543 2.22657 0.0523 Add virtual bond connecting atoms C16 and C3 Dist= 4.29D+00. Add virtual bond connecting atoms C17 and C6 Dist= 4.24D+00. Add virtual bond connecting atoms H19 and H8 Dist= 4.10D+00. Add virtual bond connecting atoms H20 and H9 Dist= 4.10D+00. The following ModRedundant input section has been read: B 6 17 D B 3 16 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4235 estimate D2E/DX2 ! ! R2 R(1,6) 1.3681 estimate D2E/DX2 ! ! R3 R(1,11) 1.1009 estimate D2E/DX2 ! ! R4 R(2,3) 1.3674 estimate D2E/DX2 ! ! R5 R(2,12) 1.101 estimate D2E/DX2 ! ! R6 R(3,4) 1.4879 estimate D2E/DX2 ! ! R7 R(3,7) 1.1024 estimate D2E/DX2 ! ! R8 R(3,16) 2.2711 calc D2E/DXDY, step= 0.0026 ! ! R9 R(4,5) 1.522 estimate D2E/DX2 ! ! R10 R(4,8) 1.1227 estimate D2E/DX2 ! ! R11 R(4,14) 1.1269 estimate D2E/DX2 ! ! R12 R(5,6) 1.4884 estimate D2E/DX2 ! ! R13 R(5,9) 1.1226 estimate D2E/DX2 ! ! R14 R(5,13) 1.1268 estimate D2E/DX2 ! ! R15 R(6,10) 1.1026 estimate D2E/DX2 ! ! R16 R(6,17) 2.2463 calc D2E/DXDY, step= 0.0026 ! ! R17 R(8,19) 2.1678 estimate D2E/DX2 ! ! R18 R(9,20) 2.1692 estimate D2E/DX2 ! ! R19 R(15,16) 1.4919 estimate D2E/DX2 ! ! R20 R(15,21) 1.4099 estimate D2E/DX2 ! ! R21 R(15,23) 1.2196 estimate D2E/DX2 ! ! R22 R(16,17) 1.3812 estimate D2E/DX2 ! ! R23 R(16,19) 1.0911 estimate D2E/DX2 ! ! R24 R(17,18) 1.4931 estimate D2E/DX2 ! ! R25 R(17,20) 1.0916 estimate D2E/DX2 ! ! R26 R(18,21) 1.4092 estimate D2E/DX2 ! ! R27 R(18,22) 1.2196 estimate D2E/DX2 ! ! A1 A(2,1,6) 118.7814 estimate D2E/DX2 ! ! A2 A(2,1,11) 118.9816 estimate D2E/DX2 ! ! A3 A(6,1,11) 121.4402 estimate D2E/DX2 ! ! A4 A(1,2,3) 118.8247 estimate D2E/DX2 ! ! A5 A(1,2,12) 118.9572 estimate D2E/DX2 ! ! A6 A(3,2,12) 121.4434 estimate D2E/DX2 ! ! A7 A(2,3,4) 121.6476 estimate D2E/DX2 ! ! A8 A(2,3,7) 120.6442 estimate D2E/DX2 ! ! A9 A(2,3,16) 92.8248 estimate D2E/DX2 ! ! A10 A(4,3,7) 115.8799 estimate D2E/DX2 ! ! A11 A(4,3,16) 92.8557 estimate D2E/DX2 ! ! A12 A(7,3,16) 97.917 estimate D2E/DX2 ! ! A13 A(3,4,5) 114.1914 estimate D2E/DX2 ! ! A14 A(3,4,8) 110.2538 estimate D2E/DX2 ! ! A15 A(3,4,14) 106.9945 estimate D2E/DX2 ! ! A16 A(5,4,8) 109.8956 estimate D2E/DX2 ! ! A17 A(5,4,14) 108.9376 estimate D2E/DX2 ! ! A18 A(8,4,14) 106.2151 estimate D2E/DX2 ! ! A19 A(4,5,6) 114.182 estimate D2E/DX2 ! ! A20 A(4,5,9) 109.8833 estimate D2E/DX2 ! ! A21 A(4,5,13) 108.9417 estimate D2E/DX2 ! ! A22 A(6,5,9) 110.2785 estimate D2E/DX2 ! ! A23 A(6,5,13) 106.9779 estimate D2E/DX2 ! ! A24 A(9,5,13) 106.2256 estimate D2E/DX2 ! ! A25 A(1,6,5) 121.5085 estimate D2E/DX2 ! ! A26 A(1,6,10) 120.5874 estimate D2E/DX2 ! ! A27 A(1,6,17) 93.3761 estimate D2E/DX2 ! ! A28 A(5,6,10) 115.8663 estimate D2E/DX2 ! ! A29 A(5,6,17) 93.3641 estimate D2E/DX2 ! ! A30 A(10,6,17) 97.5931 estimate D2E/DX2 ! ! A31 A(4,8,19) 100.1923 estimate D2E/DX2 ! ! A32 A(5,9,20) 100.0395 estimate D2E/DX2 ! ! A33 A(16,15,21) 108.6807 estimate D2E/DX2 ! ! A34 A(16,15,23) 134.8933 estimate D2E/DX2 ! ! A35 A(21,15,23) 116.4145 estimate D2E/DX2 ! ! A36 A(3,16,15) 98.3328 estimate D2E/DX2 ! ! A37 A(3,16,17) 107.3766 estimate D2E/DX2 ! ! A38 A(3,16,19) 82.0748 estimate D2E/DX2 ! ! A39 A(15,16,17) 107.4931 estimate D2E/DX2 ! ! A40 A(15,16,19) 121.2088 estimate D2E/DX2 ! ! A41 A(17,16,19) 128.631 estimate D2E/DX2 ! ! A42 A(6,17,16) 107.6702 estimate D2E/DX2 ! ! A43 A(6,17,18) 98.3326 estimate D2E/DX2 ! ! A44 A(6,17,20) 82.6298 estimate D2E/DX2 ! ! A45 A(16,17,18) 107.418 estimate D2E/DX2 ! ! A46 A(16,17,20) 128.4859 estimate D2E/DX2 ! ! A47 A(18,17,20) 121.1245 estimate D2E/DX2 ! ! A48 A(17,18,21) 108.6923 estimate D2E/DX2 ! ! A49 A(17,18,22) 134.8175 estimate D2E/DX2 ! ! A50 A(21,18,22) 116.4796 estimate D2E/DX2 ! ! A51 A(8,19,16) 109.7605 estimate D2E/DX2 ! ! A52 A(9,20,17) 109.2758 estimate D2E/DX2 ! ! A53 A(15,21,18) 107.7157 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.2097 estimate D2E/DX2 ! ! D2 D(6,1,2,12) 169.8592 estimate D2E/DX2 ! ! D3 D(11,1,2,3) -170.1383 estimate D2E/DX2 ! ! D4 D(11,1,2,12) -0.0694 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 27.7693 estimate D2E/DX2 ! ! D6 D(2,1,6,10) -169.1373 estimate D2E/DX2 ! ! D7 D(2,1,6,17) -68.2643 estimate D2E/DX2 ! ! D8 D(11,1,6,5) -162.5597 estimate D2E/DX2 ! ! D9 D(11,1,6,10) 0.5336 estimate D2E/DX2 ! ! D10 D(11,1,6,17) 101.4067 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -27.2824 estimate D2E/DX2 ! ! D12 D(1,2,3,7) 168.7491 estimate D2E/DX2 ! ! D13 D(1,2,3,16) 67.8241 estimate D2E/DX2 ! ! D14 D(12,2,3,4) 162.9054 estimate D2E/DX2 ! ! D15 D(12,2,3,7) -1.0631 estimate D2E/DX2 ! ! D16 D(12,2,3,16) -101.9881 estimate D2E/DX2 ! ! D17 D(2,3,4,5) 26.0375 estimate D2E/DX2 ! ! D18 D(2,3,4,8) 150.3303 estimate D2E/DX2 ! ! D19 D(2,3,4,14) -94.5815 estimate D2E/DX2 ! ! D20 D(7,3,4,5) -169.275 estimate D2E/DX2 ! ! D21 D(7,3,4,8) -44.9821 estimate D2E/DX2 ! ! D22 D(7,3,4,14) 70.106 estimate D2E/DX2 ! ! D23 D(16,3,4,5) -69.0518 estimate D2E/DX2 ! ! D24 D(16,3,4,8) 55.241 estimate D2E/DX2 ! ! D25 D(16,3,4,14) 170.3292 estimate D2E/DX2 ! ! D26 D(2,3,16,15) 52.8396 estimate D2E/DX2 ! ! D27 D(2,3,16,17) -58.5163 estimate D2E/DX2 ! ! D28 D(2,3,16,19) 173.3934 estimate D2E/DX2 ! ! D29 D(4,3,16,15) 174.7402 estimate D2E/DX2 ! ! D30 D(4,3,16,17) 63.3842 estimate D2E/DX2 ! ! D31 D(4,3,16,19) -64.706 estimate D2E/DX2 ! ! D32 D(7,3,16,15) -68.6334 estimate D2E/DX2 ! ! D33 D(7,3,16,17) -179.9894 estimate D2E/DX2 ! ! D34 D(7,3,16,19) 51.9204 estimate D2E/DX2 ! ! D35 D(3,4,5,6) 0.3421 estimate D2E/DX2 ! ! D36 D(3,4,5,9) 124.8423 estimate D2E/DX2 ! ! D37 D(3,4,5,13) -119.1645 estimate D2E/DX2 ! ! D38 D(8,4,5,6) -124.142 estimate D2E/DX2 ! ! D39 D(8,4,5,9) 0.3581 estimate D2E/DX2 ! ! D40 D(8,4,5,13) 116.3514 estimate D2E/DX2 ! ! D41 D(14,4,5,6) 119.873 estimate D2E/DX2 ! ! D42 D(14,4,5,9) -115.6269 estimate D2E/DX2 ! ! D43 D(14,4,5,13) 0.3663 estimate D2E/DX2 ! ! D44 D(3,4,8,19) -34.2872 estimate D2E/DX2 ! ! D45 D(5,4,8,19) 92.444 estimate D2E/DX2 ! ! D46 D(14,4,8,19) -149.8663 estimate D2E/DX2 ! ! D47 D(4,5,6,1) -26.6742 estimate D2E/DX2 ! ! D48 D(4,5,6,10) 169.4798 estimate D2E/DX2 ! ! D49 D(4,5,6,17) 69.3661 estimate D2E/DX2 ! ! D50 D(9,5,6,1) -150.9634 estimate D2E/DX2 ! ! D51 D(9,5,6,10) 45.1907 estimate D2E/DX2 ! ! D52 D(9,5,6,17) -54.9231 estimate D2E/DX2 ! ! D53 D(13,5,6,1) 93.9325 estimate D2E/DX2 ! ! D54 D(13,5,6,10) -69.9134 estimate D2E/DX2 ! ! D55 D(13,5,6,17) -170.0272 estimate D2E/DX2 ! ! D56 D(4,5,9,20) -93.172 estimate D2E/DX2 ! ! D57 D(6,5,9,20) 33.556 estimate D2E/DX2 ! ! D58 D(13,5,9,20) 149.1338 estimate D2E/DX2 ! ! D59 D(1,6,17,16) 58.4055 estimate D2E/DX2 ! ! D60 D(1,6,17,18) -52.9512 estimate D2E/DX2 ! ! D61 D(1,6,17,20) -173.47 estimate D2E/DX2 ! ! D62 D(5,6,17,16) -63.4585 estimate D2E/DX2 ! ! D63 D(5,6,17,18) -174.8152 estimate D2E/DX2 ! ! D64 D(5,6,17,20) 64.666 estimate D2E/DX2 ! ! D65 D(10,6,17,16) 179.8795 estimate D2E/DX2 ! ! D66 D(10,6,17,18) 68.5227 estimate D2E/DX2 ! ! D67 D(10,6,17,20) -51.9961 estimate D2E/DX2 ! ! D68 D(4,8,19,16) -25.4544 estimate D2E/DX2 ! ! D69 D(5,9,20,17) 25.4241 estimate D2E/DX2 ! ! D70 D(21,15,16,3) -111.4479 estimate D2E/DX2 ! ! D71 D(21,15,16,17) -0.1858 estimate D2E/DX2 ! ! D72 D(21,15,16,19) 162.807 estimate D2E/DX2 ! ! D73 D(23,15,16,3) 69.8774 estimate D2E/DX2 ! ! D74 D(23,15,16,17) -178.8605 estimate D2E/DX2 ! ! D75 D(23,15,16,19) -15.8677 estimate D2E/DX2 ! ! D76 D(16,15,21,18) 0.1425 estimate D2E/DX2 ! ! D77 D(23,15,21,18) 179.0942 estimate D2E/DX2 ! ! D78 D(3,16,17,6) 0.0596 estimate D2E/DX2 ! ! D79 D(3,16,17,18) 105.091 estimate D2E/DX2 ! ! D80 D(3,16,17,20) -94.6022 estimate D2E/DX2 ! ! D81 D(15,16,17,6) -104.8824 estimate D2E/DX2 ! ! D82 D(15,16,17,18) 0.149 estimate D2E/DX2 ! ! D83 D(15,16,17,20) 160.4557 estimate D2E/DX2 ! ! D84 D(19,16,17,6) 93.7949 estimate D2E/DX2 ! ! D85 D(19,16,17,18) -161.1737 estimate D2E/DX2 ! ! D86 D(19,16,17,20) -0.867 estimate D2E/DX2 ! ! D87 D(3,16,19,8) 41.5006 estimate D2E/DX2 ! ! D88 D(15,16,19,8) 136.4767 estimate D2E/DX2 ! ! D89 D(17,16,19,8) -64.446 estimate D2E/DX2 ! ! D90 D(6,17,18,21) 111.4939 estimate D2E/DX2 ! ! D91 D(6,17,18,22) -69.78 estimate D2E/DX2 ! ! D92 D(16,17,18,21) -0.0658 estimate D2E/DX2 ! ! D93 D(16,17,18,22) 178.6603 estimate D2E/DX2 ! ! D94 D(20,17,18,21) -162.1189 estimate D2E/DX2 ! ! D95 D(20,17,18,22) 16.6072 estimate D2E/DX2 ! ! D96 D(6,17,20,9) -41.5201 estimate D2E/DX2 ! ! D97 D(16,17,20,9) 65.2284 estimate D2E/DX2 ! ! D98 D(18,17,20,9) -136.8331 estimate D2E/DX2 ! ! D99 D(17,18,21,15) -0.0515 estimate D2E/DX2 ! ! D100 D(22,18,21,15) -179.0419 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.801999 -0.709996 1.406881 2 6 0 0.814151 0.713441 1.408408 3 6 0 1.356365 1.369228 0.338082 4 6 0 2.419694 0.751176 -0.499258 5 6 0 2.407826 -0.770806 -0.499208 6 6 0 1.329565 -1.372088 0.332122 7 1 0 1.219808 2.456457 0.217205 8 1 0 2.356188 1.133707 -1.552855 9 1 0 2.344949 -1.152175 -1.553202 10 1 0 1.179162 -2.457865 0.212957 11 1 0 0.224968 -1.239355 2.180752 12 1 0 0.245139 1.250525 2.182928 13 1 0 3.387906 -1.144223 -0.087198 14 1 0 3.408143 1.109203 -0.093544 15 6 0 -1.466486 1.142044 -0.249982 16 6 0 -0.298720 0.688684 -1.060317 17 6 0 -0.301046 -0.692526 -1.055324 18 6 0 -1.473815 -1.134561 -0.243834 19 1 0 0.209770 1.366534 -1.747695 20 1 0 0.195955 -1.375192 -1.747087 21 8 0 -2.154276 0.006774 0.225443 22 8 0 -1.948938 -2.215244 0.062548 23 8 0 -1.935433 2.226571 0.052299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423490 0.000000 3 C 2.402670 1.367352 0.000000 4 C 2.895743 2.493668 1.487883 0.000000 5 C 2.493101 2.895132 2.527127 1.522028 0.000000 6 C 1.368137 2.402806 2.741453 2.527414 1.488387 7 H 3.408272 2.149797 1.102418 2.204774 3.512814 8 H 3.817693 3.365053 2.151920 1.122689 2.177156 9 H 3.367240 3.820340 3.303290 2.176954 1.122630 10 H 2.150059 3.408741 3.833236 3.513419 2.205213 11 H 1.100937 2.181069 3.388244 3.995183 3.488064 12 H 2.180822 1.100961 2.156935 3.488862 3.994602 13 H 3.017903 3.508841 3.259671 2.167894 1.126832 14 H 3.514647 3.023455 2.112749 1.126862 2.167863 15 C 3.364710 2.852238 2.892390 3.913734 4.327979 16 C 3.042196 2.708080 2.271116 2.776413 3.125755 17 C 2.698049 3.048013 2.989886 3.129842 2.766474 18 C 2.843316 3.373396 3.823285 4.333666 3.907003 19 H 3.822834 3.279145 2.380158 2.611709 3.310346 20 H 3.279831 3.834280 3.636801 3.320171 2.610528 21 O 3.263298 3.272666 3.767435 4.690472 4.684285 22 O 3.411841 4.245373 4.883583 5.310388 4.624215 23 O 4.236963 3.418890 3.413597 4.631213 5.305877 6 7 8 9 10 6 C 0.000000 7 H 3.831842 0.000000 8 H 3.299409 2.484782 0.000000 9 H 2.152629 4.174028 2.285910 0.000000 10 H 1.102603 4.914492 4.171675 2.486605 0.000000 11 H 2.157588 4.301657 4.910534 4.294687 2.503492 12 H 3.388150 2.503661 4.292581 4.913333 4.301783 13 H 2.112941 4.214049 2.898544 1.799164 2.587334 14 H 3.264733 2.588526 1.799110 2.893927 4.217378 15 C 3.804945 3.026900 4.038612 4.635608 4.491449 16 C 2.972706 2.657633 2.736636 3.258939 3.702179 17 C 2.246264 3.721347 3.262446 2.731382 2.629824 18 C 2.871774 4.512601 4.639774 4.037043 2.999680 19 H 3.616577 2.463522 2.167783 3.307675 4.405667 20 H 2.368162 4.425862 3.316460 2.169217 2.445537 21 O 3.748305 4.169587 4.977611 4.974914 4.145650 22 O 3.395904 5.647093 5.688507 4.709377 3.141098 23 O 4.867120 3.167900 4.710508 5.684648 5.627651 11 12 13 14 15 11 H 0.000000 12 H 2.489963 0.000000 13 H 3.893177 4.556893 0.000000 14 H 4.562976 3.899601 2.253526 0.000000 15 C 3.800072 2.976656 5.368299 4.877249 0.000000 16 C 3.807376 3.336178 4.230570 3.853871 1.491930 17 C 3.323838 3.815762 3.840529 4.234304 2.317860 18 C 2.962341 3.812166 4.864253 5.374996 2.276625 19 H 4.714190 3.932494 4.377408 3.609990 2.259065 20 H 3.930294 4.726714 3.605153 4.384584 3.367716 21 O 3.322179 3.337043 5.669067 5.679578 1.409937 22 O 3.188262 4.617525 5.445311 6.306713 3.406144 23 O 4.605463 3.201115 6.302353 5.461097 1.219624 16 17 18 19 20 16 C 0.000000 17 C 1.381221 0.000000 18 C 2.317696 1.493083 0.000000 19 H 1.091115 2.231600 3.369204 0.000000 20 H 2.230682 1.091595 2.259603 2.741761 0.000000 21 O 2.358234 2.358781 1.409217 3.366145 3.365158 22 O 3.523754 2.506762 1.219626 4.556987 2.929340 23 O 2.506360 3.524085 3.405583 2.929426 4.555579 21 22 23 21 O 0.000000 22 O 2.237423 0.000000 23 O 2.237268 4.441847 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.801999 -0.709996 1.406881 2 6 0 0.814151 0.713441 1.408408 3 6 0 1.356365 1.369228 0.338082 4 6 0 2.419694 0.751176 -0.499258 5 6 0 2.407826 -0.770806 -0.499208 6 6 0 1.329565 -1.372088 0.332122 7 1 0 1.219808 2.456457 0.217205 8 1 0 2.356188 1.133707 -1.552855 9 1 0 2.344949 -1.152175 -1.553202 10 1 0 1.179162 -2.457865 0.212957 11 1 0 0.224968 -1.239355 2.180752 12 1 0 0.245139 1.250525 2.182928 13 1 0 3.387906 -1.144223 -0.087198 14 1 0 3.408143 1.109203 -0.093544 15 6 0 -1.466486 1.142044 -0.249982 16 6 0 -0.298720 0.688684 -1.060317 17 6 0 -0.301046 -0.692526 -1.055324 18 6 0 -1.473815 -1.134561 -0.243834 19 1 0 0.209770 1.366534 -1.747695 20 1 0 0.195955 -1.375192 -1.747087 21 8 0 -2.154276 0.006774 0.225443 22 8 0 -1.948938 -2.215244 0.062548 23 8 0 -1.935433 2.226571 0.052299 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578247 0.8562857 0.6479870 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 816.9499673656 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.03D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.587807230 A.U. after 16 cycles NFock= 16 Conv=0.63D-08 -V/T= 2.0030 ********************************************************************** 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) (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) (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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.51961 -20.46360 -20.46279 -11.35132 -11.35021 Alpha occ. eigenvalues -- -11.23682 -11.23539 -11.23138 -11.23063 -11.21357 Alpha occ. eigenvalues -- -11.21311 -11.20321 -11.20271 -1.48913 -1.41199 Alpha occ. eigenvalues -- -1.35883 -1.18962 -1.11738 -1.05640 -1.05157 Alpha occ. eigenvalues -- -0.93285 -0.87953 -0.84909 -0.82250 -0.79618 Alpha occ. eigenvalues -- -0.73213 -0.69168 -0.68463 -0.67819 -0.65002 Alpha occ. eigenvalues -- -0.64708 -0.63074 -0.62260 -0.61271 -0.60519 Alpha occ. eigenvalues -- -0.58093 -0.57043 -0.54535 -0.52434 -0.51398 Alpha occ. eigenvalues -- -0.50743 -0.48737 -0.46855 -0.44460 -0.42991 Alpha occ. eigenvalues -- -0.35959 -0.32690 Alpha virt. eigenvalues -- 0.06623 0.08185 0.18584 0.20150 0.22853 Alpha virt. eigenvalues -- 0.25033 0.26336 0.26416 0.30568 0.31055 Alpha virt. eigenvalues -- 0.31745 0.32393 0.34790 0.35569 0.36608 Alpha virt. eigenvalues -- 0.38005 0.40314 0.41066 0.41333 0.45793 Alpha virt. eigenvalues -- 0.47672 0.49134 0.54072 0.55480 0.65564 Alpha virt. eigenvalues -- 0.67184 0.69079 0.71341 0.85306 0.86575 Alpha virt. eigenvalues -- 0.87337 0.91728 0.92855 0.94007 0.96031 Alpha virt. eigenvalues -- 0.98099 0.99351 1.00598 1.02869 1.03844 Alpha virt. eigenvalues -- 1.05665 1.06080 1.08957 1.10261 1.12940 Alpha virt. eigenvalues -- 1.15628 1.16182 1.16507 1.19740 1.22570 Alpha virt. eigenvalues -- 1.25373 1.25561 1.25974 1.27229 1.28409 Alpha virt. eigenvalues -- 1.30213 1.31996 1.33720 1.34462 1.35112 Alpha virt. eigenvalues -- 1.37156 1.37223 1.44728 1.47863 1.49514 Alpha virt. eigenvalues -- 1.62980 1.64207 1.67983 1.72303 1.74112 Alpha virt. eigenvalues -- 1.83192 1.86160 1.91659 1.92537 1.93957 Alpha virt. eigenvalues -- 1.94261 2.00370 2.04375 2.05198 2.07659 Alpha virt. eigenvalues -- 2.13598 2.14672 2.43135 2.46652 2.55466 Alpha virt. eigenvalues -- 2.61605 3.15757 3.57723 3.68983 3.93945 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.305501 0.403399 -0.108420 0.010460 -0.103764 0.460823 2 C 0.403399 5.303382 0.462029 -0.103405 0.010595 -0.108812 3 C -0.108420 0.462029 5.474043 0.254058 -0.068370 -0.031464 4 C 0.010460 -0.103405 0.254058 5.490120 0.208255 -0.068345 5 C -0.103764 0.010595 -0.068370 0.208255 5.488790 0.253959 6 C 0.460823 -0.108812 -0.031464 -0.068345 0.253959 5.488192 7 H 0.002747 -0.031994 0.393655 -0.035551 0.002346 -0.000043 8 H -0.000375 0.003866 -0.049043 0.388509 -0.042367 0.003596 9 H 0.003923 -0.000385 0.003608 -0.042435 0.388690 -0.049122 10 H -0.032045 0.002776 -0.000037 0.002352 -0.035433 0.393620 11 H 0.395710 -0.029768 0.002181 0.000038 0.001656 -0.032157 12 H -0.029821 0.395714 -0.032057 0.001655 0.000041 0.002174 13 H -0.000661 -0.000111 0.003852 -0.044409 0.398853 -0.052037 14 H -0.000127 -0.000583 -0.052106 0.398621 -0.044414 0.003866 15 C 0.002945 -0.021566 -0.009891 0.000143 0.000031 0.001233 16 C -0.035225 -0.019424 0.021712 -0.033815 -0.003727 -0.023546 17 C -0.021118 -0.033682 -0.021794 -0.003434 -0.035226 0.019519 18 C -0.022283 0.003007 0.001136 0.000031 0.000201 -0.011130 19 H 0.000096 -0.000272 -0.012086 -0.001103 -0.000434 0.000876 20 H -0.000238 0.000099 0.000870 -0.000432 -0.001234 -0.012946 21 O 0.001282 0.001097 -0.000145 -0.000007 -0.000008 -0.000170 22 O -0.001773 0.000109 0.000002 0.000000 0.000005 -0.001009 23 O 0.000113 -0.001702 -0.000996 0.000005 0.000000 0.000003 7 8 9 10 11 12 1 C 0.002747 -0.000375 0.003923 -0.032045 0.395710 -0.029821 2 C -0.031994 0.003866 -0.000385 0.002776 -0.029768 0.395714 3 C 0.393655 -0.049043 0.003608 -0.000037 0.002181 -0.032057 4 C -0.035551 0.388509 -0.042435 0.002352 0.000038 0.001655 5 C 0.002346 -0.042367 0.388690 -0.035433 0.001656 0.000041 6 C -0.000043 0.003596 -0.049122 0.393620 -0.032157 0.002174 7 H 0.411189 -0.001259 -0.000050 0.000002 -0.000027 -0.001496 8 H -0.001259 0.509684 -0.006302 -0.000052 0.000000 -0.000022 9 H -0.000050 -0.006302 0.509891 -0.001236 -0.000021 0.000000 10 H 0.000002 -0.000052 -0.001236 0.411298 -0.001499 -0.000027 11 H -0.000027 0.000000 -0.000021 -0.001499 0.393232 -0.001113 12 H -0.001496 -0.000022 0.000000 -0.000027 -0.001113 0.393445 13 H -0.000020 0.002234 -0.023490 -0.001220 -0.000036 -0.000003 14 H -0.001190 -0.023508 0.002215 -0.000019 -0.000003 -0.000036 15 C 0.001271 0.000078 -0.000002 -0.000036 0.000026 0.000723 16 C -0.008644 -0.004351 0.001140 0.000484 -0.000077 0.000610 17 C 0.000422 0.001131 -0.004322 -0.009480 0.000597 -0.000080 18 C -0.000032 -0.000002 0.000081 0.001356 0.000771 0.000029 19 H -0.000234 0.003727 -0.000220 -0.000007 0.000000 -0.000005 20 H -0.000007 -0.000228 0.003778 -0.000277 -0.000005 0.000000 21 O 0.000014 0.000000 0.000000 0.000016 -0.000136 -0.000128 22 O 0.000000 0.000000 0.000001 0.001113 0.000377 0.000001 23 O 0.000996 0.000001 0.000000 0.000000 0.000001 0.000351 13 14 15 16 17 18 1 C -0.000661 -0.000127 0.002945 -0.035225 -0.021118 -0.022283 2 C -0.000111 -0.000583 -0.021566 -0.019424 -0.033682 0.003007 3 C 0.003852 -0.052106 -0.009891 0.021712 -0.021794 0.001136 4 C -0.044409 0.398621 0.000143 -0.033815 -0.003434 0.000031 5 C 0.398853 -0.044414 0.000031 -0.003727 -0.035226 0.000201 6 C -0.052037 0.003866 0.001233 -0.023546 0.019519 -0.011130 7 H -0.000020 -0.001190 0.001271 -0.008644 0.000422 -0.000032 8 H 0.002234 -0.023508 0.000078 -0.004351 0.001131 -0.000002 9 H -0.023490 0.002215 -0.000002 0.001140 -0.004322 0.000081 10 H -0.001220 -0.000019 -0.000036 0.000484 -0.009480 0.001356 11 H -0.000036 -0.000003 0.000026 -0.000077 0.000597 0.000771 12 H -0.000003 -0.000036 0.000723 0.000610 -0.000080 0.000029 13 H 0.476111 -0.007149 0.000001 -0.000006 0.001469 -0.000017 14 H -0.007149 0.476288 -0.000016 0.001420 -0.000007 0.000001 15 C 0.000001 -0.000016 4.451233 0.111586 -0.065790 -0.093346 16 C -0.000006 0.001420 0.111586 5.985232 0.224666 -0.065571 17 C 0.001469 -0.000007 -0.065790 0.224666 5.993687 0.109622 18 C -0.000017 0.000001 -0.093346 -0.065571 0.109622 4.452032 19 H 0.000012 0.000008 -0.020076 0.383588 -0.020232 0.001922 20 H 0.000009 0.000012 0.001906 -0.020146 0.383493 -0.019971 21 O 0.000000 0.000000 0.201543 -0.093650 -0.093963 0.202278 22 O 0.000000 0.000000 -0.000952 0.002980 -0.072232 0.563550 23 O 0.000000 0.000000 0.563765 -0.072244 0.002984 -0.000957 19 20 21 22 23 1 C 0.000096 -0.000238 0.001282 -0.001773 0.000113 2 C -0.000272 0.000099 0.001097 0.000109 -0.001702 3 C -0.012086 0.000870 -0.000145 0.000002 -0.000996 4 C -0.001103 -0.000432 -0.000007 0.000000 0.000005 5 C -0.000434 -0.001234 -0.000008 0.000005 0.000000 6 C 0.000876 -0.012946 -0.000170 -0.001009 0.000003 7 H -0.000234 -0.000007 0.000014 0.000000 0.000996 8 H 0.003727 -0.000228 0.000000 0.000000 0.000001 9 H -0.000220 0.003778 0.000000 0.000001 0.000000 10 H -0.000007 -0.000277 0.000016 0.001113 0.000000 11 H 0.000000 -0.000005 -0.000136 0.000377 0.000001 12 H -0.000005 0.000000 -0.000128 0.000001 0.000351 13 H 0.000012 0.000009 0.000000 0.000000 0.000000 14 H 0.000008 0.000012 0.000000 0.000000 0.000000 15 C -0.020076 0.001906 0.201543 -0.000952 0.563765 16 C 0.383588 -0.020146 -0.093650 0.002980 -0.072244 17 C -0.020232 0.383493 -0.093963 -0.072232 0.002984 18 C 0.001922 -0.019971 0.202278 0.563550 -0.000957 19 H 0.368678 -0.000102 0.001007 -0.000002 -0.000820 20 H -0.000102 0.368264 0.001000 -0.000802 -0.000002 21 O 0.001007 0.001000 8.565323 -0.052201 -0.052238 22 O -0.000002 -0.000802 -0.052201 8.150950 -0.000002 23 O -0.000820 -0.000002 -0.052238 -0.000002 8.151367 Mulliken charges: 1 1 C -0.231149 2 C -0.234370 3 C -0.230736 4 C -0.421310 5 C -0.418446 6 C -0.237081 7 H 0.267905 8 H 0.214681 9 H 0.214260 10 H 0.268354 11 H 0.270254 12 H 0.270045 13 H 0.246617 14 H 0.246724 15 C 0.875190 16 C -0.352991 17 C -0.356230 18 C 0.877292 19 H 0.295680 20 H 0.296959 21 O -0.680912 22 O -0.590114 23 O -0.590622 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.039105 2 C 0.035675 3 C 0.037169 4 C 0.040096 5 C 0.042430 6 C 0.031273 15 C 0.875190 16 C -0.057310 17 C -0.059271 18 C 0.877292 21 O -0.680912 22 O -0.590114 23 O -0.590622 Electronic spatial extent (au): = 1910.9484 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 7.3049 Y= -0.0371 Z= -2.3143 Tot= 7.6628 Quadrupole moment (field-independent basis, Debye-Ang): XX= -87.3913 YY= -84.7722 ZZ= -72.1496 XY= 0.0840 XZ= -0.0061 YZ= 0.0778 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9536 YY= -3.3345 ZZ= 9.2881 XY= 0.0840 XZ= -0.0061 YZ= 0.0778 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 23.7947 YYY= -0.2452 ZZZ= 2.1281 XYY= 33.2545 XXY= 0.1693 XXZ= -12.8757 XZZ= -10.7651 YZZ= 0.0284 YYZ= -4.8054 XYZ= -0.0542 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1322.1080 YYYY= -854.1745 ZZZZ= -363.0396 XXXY= -0.3185 XXXZ= 6.6541 YYYX= 0.7849 YYYZ= 0.3981 ZZZX= -27.5949 ZZZY= 0.1590 XXYY= -410.7474 XXZZ= -287.9725 YYZZ= -178.6180 XXYZ= 0.0562 YYXZ= -0.9431 ZZXY= 0.1044 N-N= 8.169499673656D+02 E-N=-3.050470148127D+03 KE= 6.037621810474D+02 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 0.001629998 -0.000250403 0.014441442 2 6 0.001264739 -0.000037075 0.014278358 3 6 -0.018334762 0.019982771 0.014832674 4 6 0.030802676 0.026615564 -0.021933584 5 6 0.030554576 -0.027146079 -0.021639889 6 6 -0.017680616 -0.020221098 0.015775166 7 1 0.002072625 -0.019081846 0.006218281 8 1 0.004010826 -0.005742964 0.024509530 9 1 0.003914915 0.005708918 0.024465527 10 1 0.002338406 0.019144463 0.006194832 11 1 0.009119013 0.008470831 -0.016963170 12 1 0.008999329 -0.008563738 -0.017000409 13 1 -0.022271300 0.006608435 -0.010091278 14 1 -0.022384907 -0.006233594 -0.009977220 15 6 -0.044214228 0.039302893 0.021999693 16 6 -0.004899387 -0.007659368 -0.011725809 17 6 -0.005428678 0.008390633 -0.012493823 18 6 -0.045042730 -0.038825524 0.022145197 19 1 -0.013556252 -0.013901722 0.010101947 20 1 -0.013238402 0.014021596 0.010445951 21 8 0.044978925 -0.000416525 -0.020710626 22 8 0.033845939 0.030997316 -0.021496001 23 8 0.033519292 -0.031163483 -0.021376790 ------------------------------------------------------------------- Cartesian Forces: Max 0.045042730 RMS 0.020115301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046051204 RMS 0.008903876 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00049282 RMS(Int)= 0.00020531 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00020531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.802405 -0.709851 1.407227 2 6 0 0.814937 0.713683 1.409102 3 6 0 1.357120 1.369477 0.338768 4 6 0 2.419863 0.751248 -0.498991 5 6 0 2.407810 -0.770746 -0.499240 6 6 0 1.329561 -1.372011 0.332181 7 1 0 1.220779 2.456748 0.218021 8 1 0 2.356053 1.133740 -1.552735 9 1 0 2.344691 -1.152136 -1.553231 10 1 0 1.178992 -2.457756 0.212933 11 1 0 0.225474 -1.239223 2.181163 12 1 0 0.246204 1.250748 2.183840 13 1 0 3.387984 -1.144226 -0.087510 14 1 0 3.408425 1.109140 -0.093433 15 6 0 -1.467192 1.141819 -0.250659 16 6 0 -0.299298 0.688467 -1.060819 17 6 0 -0.301391 -0.692660 -1.055584 18 6 0 -1.474223 -1.134711 -0.244169 19 1 0 0.209334 1.366404 -1.748197 20 1 0 0.195748 -1.375344 -1.747161 21 8 0 -2.154911 0.006571 0.224849 22 8 0 -1.949249 -2.215412 0.062298 23 8 0 -1.936244 2.226343 0.051469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423590 0.000000 3 C 2.402690 1.367349 0.000000 4 C 2.895626 2.493595 1.487774 0.000000 5 C 2.493121 2.895262 2.527205 1.522041 0.000000 6 C 1.368238 2.403064 2.741635 2.527416 1.488423 7 H 3.408313 2.149804 1.102418 2.204686 3.512865 8 H 3.817594 3.365110 2.152028 1.122830 2.177061 9 H 3.367280 3.820582 3.303558 2.177141 1.122649 10 H 2.150193 3.409015 3.833442 3.513446 2.205264 11 H 1.100937 2.181144 3.388268 3.995065 3.488069 12 H 2.180925 1.100961 2.156970 3.488822 3.994734 13 H 3.017969 3.508880 3.259574 2.167809 1.126832 14 H 3.514548 3.023273 2.112446 1.126862 2.167921 15 C 3.365760 2.854159 2.894131 3.914513 4.328434 16 C 3.043074 2.709736 2.272959 2.777306 3.126197 17 C 2.698907 3.049371 2.991201 3.130477 2.766837 18 C 2.844407 3.374925 3.824562 4.334245 3.907392 19 H 3.823516 3.280448 2.381774 2.612541 3.310680 20 H 3.280408 3.835287 3.637847 3.320694 2.610760 21 O 3.264506 3.274517 3.768932 4.691167 4.684758 22 O 3.412792 4.246670 4.884664 5.310862 4.624538 23 O 4.237867 3.420571 3.415114 4.631909 5.306282 6 7 8 9 10 6 C 0.000000 7 H 3.832005 0.000000 8 H 3.299300 2.484909 0.000000 9 H 2.152582 4.174273 2.285904 0.000000 10 H 1.102603 4.914684 4.171558 2.486530 0.000000 11 H 2.157632 4.301716 4.910430 4.294690 2.503587 12 H 3.388388 2.503732 4.292685 4.913573 4.302043 13 H 2.113085 4.213922 2.898429 1.799128 2.587522 14 H 3.264802 2.588213 1.799348 2.894117 4.217461 15 C 3.805374 3.028843 4.038895 4.635664 4.491564 16 C 2.973079 2.659489 2.736994 3.258982 3.702230 17 C 2.246645 3.722611 3.262653 2.731396 2.629873 18 C 2.872228 4.513893 4.639960 4.037084 2.999823 19 H 3.616877 2.465337 2.168119 3.307689 4.405731 20 H 2.368376 4.426912 3.316658 2.169191 2.445476 21 O 3.748807 4.171174 4.977862 4.974997 4.145837 22 O 3.396286 5.648222 5.688653 4.709396 3.141228 23 O 4.867488 3.169798 4.710740 5.684680 5.627749 11 12 13 14 15 11 H 0.000000 12 H 2.490059 0.000000 13 H 3.893247 4.556941 0.000000 14 H 4.562870 3.899444 2.253466 0.000000 15 C 3.801084 2.978990 5.368925 4.878261 0.000000 16 C 3.808126 3.337896 4.231092 3.854868 1.491934 17 C 3.324582 3.817140 3.840907 4.234968 2.317824 18 C 2.963465 3.813858 4.864739 5.375671 2.276550 19 H 4.714810 3.933911 4.377780 3.610902 2.259159 20 H 3.930794 4.727756 3.605305 4.385062 3.367639 21 O 3.323463 3.339308 5.669708 5.680464 1.409912 22 O 3.189350 4.619007 5.445726 6.307263 3.406071 23 O 4.606384 3.203416 6.302972 5.462108 1.219624 16 17 18 19 20 16 C 0.000000 17 C 1.381138 0.000000 18 C 2.317616 1.493096 0.000000 19 H 1.091235 2.231658 3.369279 0.000000 20 H 2.230572 1.091551 2.259577 2.741782 0.000000 21 O 2.358225 2.358806 1.409198 3.366261 3.365131 22 O 3.523669 2.506765 1.219626 4.557058 2.929312 23 O 2.506360 3.524044 3.405518 2.929471 4.555503 21 22 23 21 O 0.000000 22 O 2.237394 0.000000 23 O 2.237244 4.441788 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.802920 -0.709918 1.407065 2 6 0 0.815744 0.713613 1.408875 3 6 0 1.357656 1.369252 0.338309 4 6 0 2.419956 0.750770 -0.499826 5 6 0 2.407591 -0.771221 -0.500007 6 6 0 1.329533 -1.372231 0.331847 7 1 0 1.221492 2.456545 0.217568 8 1 0 2.355825 1.133231 -1.553562 9 1 0 2.343995 -1.152643 -1.553958 10 1 0 1.178697 -2.457950 0.212701 11 1 0 0.226173 -1.239140 2.181241 12 1 0 0.247414 1.250827 2.183806 13 1 0 3.387844 -1.144885 -0.088632 14 1 0 3.408744 1.108476 -0.094657 15 6 0 -1.466926 1.142147 -0.250040 16 6 0 -0.299430 0.688522 -1.060623 17 6 0 -0.301804 -0.692604 -1.055329 18 6 0 -1.474420 -1.134381 -0.243452 19 1 0 0.209080 1.366326 -1.748222 20 1 0 0.194933 -1.375419 -1.747066 21 8 0 -2.154697 0.007060 0.225775 22 8 0 -1.949551 -2.214972 0.063239 23 8 0 -1.935641 2.226780 0.052219 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2576324 0.8558784 0.6478035 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 816.8556296974 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.03D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\Regio\DW_ENDORTS_OPT21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000043 -0.000143 0.000078 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.587841772 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0030 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 0.001664107 -0.000435814 0.014266588 2 6 0.001244110 0.000048945 0.014058585 3 6 -0.018389715 0.019977642 0.014973131 4 6 0.030794776 0.026601405 -0.022081931 5 6 0.030513218 -0.027164954 -0.021628847 6 6 -0.017633337 -0.020145782 0.015996594 7 1 0.002062053 -0.019085721 0.006204071 8 1 0.004034533 -0.005730379 0.024595447 9 1 0.003926628 0.005743954 0.024459502 10 1 0.002336084 0.019145968 0.006203086 11 1 0.009106433 0.008472128 -0.016965498 12 1 0.008992743 -0.008564814 -0.017005555 13 1 -0.022288097 0.006591409 -0.010074257 14 1 -0.022368836 -0.006242327 -0.010005893 15 6 -0.044154282 0.039340057 0.022042890 16 6 -0.004900768 -0.007667298 -0.011789507 17 6 -0.005474558 0.008522756 -0.012498635 18 6 -0.045058615 -0.038855588 0.022207633 19 1 -0.013548556 -0.013950170 0.010198124 20 1 -0.013201258 0.013999723 0.010448966 21 8 0.044968667 -0.000436096 -0.020714696 22 8 0.033857714 0.031005567 -0.021507964 23 8 0.033516956 -0.031170613 -0.021381834 ------------------------------------------------------------------- Cartesian Forces: Max 0.045058615 RMS 0.020122112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046065390 RMS 0.008906994 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00049313 RMS(Int)= 0.00020501 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00020501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.802782 -0.710244 1.407577 2 6 0 0.814555 0.713293 1.408754 3 6 0 1.356362 1.369150 0.338140 4 6 0 2.419679 0.751117 -0.499292 5 6 0 2.407995 -0.770878 -0.498940 6 6 0 1.330318 -1.372340 0.332813 7 1 0 1.219638 2.456349 0.217179 8 1 0 2.355929 1.133674 -1.552884 9 1 0 2.344813 -1.152209 -1.553079 10 1 0 1.180132 -2.458161 0.213779 11 1 0 0.226029 -1.239589 2.181665 12 1 0 0.245642 1.250391 2.183337 13 1 0 3.388192 -1.144161 -0.087086 14 1 0 3.408221 1.109208 -0.093861 15 6 0 -1.466892 1.142197 -0.250319 16 6 0 -0.299063 0.688821 -1.060578 17 6 0 -0.301621 -0.692307 -1.055827 18 6 0 -1.474519 -1.134333 -0.244512 19 1 0 0.209563 1.366687 -1.747769 20 1 0 0.195520 -1.375061 -1.747587 21 8 0 -2.154910 0.006980 0.224847 22 8 0 -1.949746 -2.215013 0.061718 23 8 0 -1.935743 2.226742 0.052046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423586 0.000000 3 C 2.402920 1.367450 0.000000 4 C 2.895873 2.493691 1.487918 0.000000 5 C 2.493029 2.895015 2.527124 1.522040 0.000000 6 C 1.368131 2.402816 2.741619 2.527484 1.488273 7 H 3.408537 2.149927 1.102418 2.204823 3.512835 8 H 3.817935 3.365094 2.151872 1.122706 2.177343 9 H 3.367295 3.820242 3.303180 2.176861 1.122771 10 H 2.150061 3.408773 3.833384 3.513462 2.205117 11 H 1.100937 2.181170 3.388474 3.995315 3.488023 12 H 2.180894 1.100961 2.156979 3.488870 3.994485 13 H 3.017723 3.508744 3.259737 2.167951 1.126832 14 H 3.514688 3.023525 2.112893 1.126862 2.167778 15 C 3.366240 2.853328 2.892846 3.914124 4.328559 16 C 3.043556 2.708938 2.271496 2.776776 3.126392 17 C 2.699701 3.048889 2.990260 3.130284 2.767367 18 C 2.845232 3.374443 3.823715 4.334122 3.907781 19 H 3.823841 3.279723 2.380372 2.611941 3.310871 20 H 3.281129 3.834960 3.637101 3.320505 2.611361 21 O 3.265149 3.273872 3.767940 4.690946 4.684979 22 O 3.413514 4.246274 4.883952 5.310794 4.624908 23 O 4.238262 3.419843 3.413982 4.631538 5.306352 6 7 8 9 10 6 C 0.000000 7 H 3.832033 0.000000 8 H 3.299672 2.484703 0.000000 9 H 2.152730 4.173910 2.285910 0.000000 10 H 1.102603 4.914670 4.171915 2.486721 0.000000 11 H 2.157621 4.301909 4.910774 4.294787 2.503558 12 H 3.388168 2.503753 4.292585 4.913229 4.301836 13 H 2.112635 4.214128 2.898734 1.799400 2.587014 14 H 3.264630 2.588712 1.799074 2.893814 4.217243 15 C 3.806222 3.027044 4.038652 4.635793 4.492739 16 C 2.974022 2.657682 2.736648 3.259146 3.703444 17 C 2.248109 3.721398 3.262490 2.731736 2.631679 18 C 2.873511 4.512719 4.639830 4.037321 3.001620 19 H 3.617622 2.463460 2.167755 3.307875 4.406716 20 H 2.369777 4.425926 3.316478 2.169552 2.447351 21 O 3.749799 4.169777 4.977693 4.975162 4.147234 22 O 3.397413 5.647192 5.688539 4.709603 3.142990 23 O 4.868201 3.168031 4.710525 5.684795 5.628779 11 12 13 14 15 11 H 0.000000 12 H 2.490058 0.000000 13 H 3.893021 4.556789 0.000000 14 H 4.563026 3.899676 2.253468 0.000000 15 C 3.801767 2.977778 5.368978 4.877735 0.000000 16 C 3.808756 3.336922 4.231236 3.854248 1.491943 17 C 3.325551 3.816511 3.841530 4.234827 2.317780 18 C 2.964671 3.813176 4.865269 5.375622 2.276549 19 H 4.715231 3.932992 4.377889 3.610142 2.259039 20 H 3.931705 4.727333 3.606069 4.384957 3.367790 21 O 3.324446 3.338323 5.669956 5.680220 1.409917 22 O 3.190552 4.618443 5.446325 6.307334 3.406078 23 O 4.606950 3.202203 6.302907 5.461513 1.219624 16 17 18 19 20 16 C 0.000000 17 C 1.381138 0.000000 18 C 2.317660 1.493087 0.000000 19 H 1.091071 2.231490 3.369127 0.000000 20 H 2.230740 1.091711 2.259694 2.741784 0.000000 21 O 2.358260 2.358772 1.409192 3.366118 3.365271 22 O 3.523713 2.506762 1.219626 4.556911 2.929381 23 O 2.506363 3.524001 3.405509 2.929397 4.555650 21 22 23 21 O 0.000000 22 O 2.237399 0.000000 23 O 2.237239 4.441787 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.803588 -0.710181 1.407352 2 6 0 0.815064 0.713359 1.408592 3 6 0 1.356331 1.369379 0.337804 4 6 0 2.419460 0.751608 -0.500058 5 6 0 2.408095 -0.770390 -0.499773 6 6 0 1.330858 -1.372116 0.332359 7 1 0 1.219333 2.456554 0.216946 8 1 0 2.355233 1.134200 -1.553608 9 1 0 2.344594 -1.151685 -1.553906 10 1 0 1.180854 -2.457963 0.213330 11 1 0 0.227239 -1.239683 2.181633 12 1 0 0.246331 1.250301 2.183415 13 1 0 3.388525 -1.143488 -0.088307 14 1 0 3.408080 1.109886 -0.094983 15 6 0 -1.467098 1.141863 -0.249600 16 6 0 -0.299481 0.688769 -1.060321 17 6 0 -0.301748 -0.692359 -1.055634 18 6 0 -1.474247 -1.134668 -0.243897 19 1 0 0.208745 1.366774 -1.747672 20 1 0 0.195275 -1.374977 -1.747613 21 8 0 -2.154699 0.006480 0.225772 22 8 0 -1.949133 -2.215462 0.062462 23 8 0 -1.936062 2.226296 0.052993 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2576318 0.8558802 0.6478040 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 816.8556559216 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.03D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\Regio\DW_ENDORTS_OPT21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000089 0.000001 -0.000159 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.587846291 A.U. after 10 cycles NFock= 10 Conv=0.18D-08 -V/T= 2.0030 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 0.001605708 -0.000339339 0.014217258 2 6 0.001304188 0.000151937 0.014106249 3 6 -0.018289569 0.019910184 0.015052841 4 6 0.030761941 0.026635237 -0.021922120 5 6 0.030547367 -0.027130694 -0.021789562 6 6 -0.017736411 -0.020218766 0.015919126 7 1 0.002070382 -0.019083101 0.006226468 8 1 0.004021848 -0.005778150 0.024503172 9 1 0.003938553 0.005696516 0.024550830 10 1 0.002325480 0.019148805 0.006178370 11 1 0.009112079 0.008471722 -0.016968721 12 1 0.008986896 -0.008564668 -0.017002849 13 1 -0.022254906 0.006616789 -0.010119564 14 1 -0.022401426 -0.006216553 -0.009960065 15 6 -0.044233080 0.039333247 0.022064374 16 6 -0.004943088 -0.007796819 -0.011729196 17 6 -0.005434618 0.008402836 -0.012558446 18 6 -0.044979180 -0.038864188 0.022190087 19 1 -0.013518873 -0.013880056 0.010104779 20 1 -0.013226717 0.014068547 0.010542816 21 8 0.044968442 -0.000395697 -0.020715157 22 8 0.033843269 0.031004747 -0.021501232 23 8 0.033531714 -0.031172534 -0.021389457 ------------------------------------------------------------------- Cartesian Forces: Max 0.044979180 RMS 0.020122116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046058202 RMS 0.008906847 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- -0.02402 0.00753 0.00923 0.00992 0.01241 Eigenvalues --- 0.01352 0.01534 0.02029 0.02175 0.02377 Eigenvalues --- 0.02507 0.02954 0.03109 0.03261 0.03362 Eigenvalues --- 0.03687 0.03851 0.03969 0.05057 0.05088 Eigenvalues --- 0.05163 0.05453 0.06033 0.06805 0.06901 Eigenvalues --- 0.07556 0.07670 0.07951 0.09076 0.09485 Eigenvalues --- 0.10832 0.11491 0.11689 0.14388 0.15638 Eigenvalues --- 0.15797 0.17220 0.20073 0.24993 0.25008 Eigenvalues --- 0.25031 0.26493 0.29181 0.29240 0.30097 Eigenvalues --- 0.30878 0.30881 0.31324 0.32490 0.32798 Eigenvalues --- 0.33072 0.33396 0.33416 0.33576 0.33579 Eigenvalues --- 0.35515 0.37725 0.42857 0.44151 0.45336 Eigenvalues --- 0.51521 0.95550 0.95552 Eigenvectors required to have negative eigenvalues: R8 R16 D5 D11 D17 1 -0.55160 -0.50211 0.16506 -0.15499 0.15339 D47 D19 D18 D53 D50 1 -0.15226 0.14602 0.14512 -0.14213 -0.13811 RFO step: Lambda0=3.094313839D-03 Lambda=-3.94794973D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.795 Iteration 1 RMS(Cart)= 0.03338828 RMS(Int)= 0.00084221 Iteration 2 RMS(Cart)= 0.00088249 RMS(Int)= 0.00038140 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00038140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69001 -0.00635 0.00000 -0.04091 -0.04060 2.64941 R2 2.58540 -0.00524 0.00000 0.00299 0.00306 2.58846 R3 2.08047 -0.02078 0.00000 -0.04423 -0.04423 2.03624 R4 2.58392 -0.00510 0.00000 0.00341 0.00364 2.58756 R5 2.08051 -0.02079 0.00000 -0.04419 -0.04419 2.03632 R6 2.81169 0.00936 0.00000 0.02984 0.02982 2.84151 R7 2.08327 -0.01976 0.00000 -0.04182 -0.04182 2.04145 R8 4.29179 0.00697 0.00000 -0.11595 -0.11605 4.17573 R9 2.87622 0.00845 0.00000 0.03770 0.03764 2.91386 R10 2.12157 -0.02303 0.00000 -0.05413 -0.05416 2.06741 R11 2.12946 -0.02521 0.00000 -0.05739 -0.05739 2.07207 R12 2.81264 0.00926 0.00000 0.02910 0.02898 2.84162 R13 2.12146 -0.02302 0.00000 -0.05371 -0.05373 2.06774 R14 2.12940 -0.02525 0.00000 -0.05748 -0.05748 2.07193 R15 2.08362 -0.01984 0.00000 -0.04200 -0.04200 2.04162 R16 4.24482 0.00787 0.00000 -0.08469 -0.08480 4.16002 R17 4.09652 0.00519 0.00000 0.00742 0.00742 4.10394 R18 4.09923 0.00517 0.00000 0.01668 0.01678 4.11601 R19 2.81934 -0.01280 0.00000 -0.03257 -0.03255 2.78679 R20 2.66439 -0.01210 0.00000 -0.01358 -0.01366 2.65074 R21 2.30476 -0.04590 0.00000 -0.03606 -0.03606 2.26870 R22 2.61013 -0.01143 0.00000 -0.01246 -0.01263 2.59750 R23 2.06191 -0.01914 0.00000 -0.04300 -0.04295 2.01896 R24 2.82152 -0.01266 0.00000 -0.03247 -0.03244 2.78908 R25 2.06281 -0.01920 0.00000 -0.04288 -0.04283 2.01999 R26 2.66303 -0.01240 0.00000 -0.01394 -0.01400 2.64904 R27 2.30476 -0.04605 0.00000 -0.03618 -0.03618 2.26858 A1 2.07313 0.00179 0.00000 -0.00143 -0.00226 2.07087 A2 2.07662 0.00087 0.00000 0.00607 0.00603 2.08265 A3 2.11953 -0.00312 0.00000 -0.01083 -0.01073 2.10880 A4 2.07388 0.00192 0.00000 -0.00017 -0.00077 2.07312 A5 2.07620 0.00087 0.00000 0.00624 0.00618 2.08238 A6 2.11959 -0.00322 0.00000 -0.01140 -0.01135 2.10824 A7 2.12315 0.00125 0.00000 -0.00656 -0.00776 2.11539 A8 2.10564 0.00045 0.00000 -0.01140 -0.01214 2.09350 A9 1.62010 0.00478 0.00000 0.05066 0.05078 1.67087 A10 2.02249 -0.00203 0.00000 0.00057 0.00014 2.02262 A11 1.62064 -0.00397 0.00000 0.00801 0.00808 1.62872 A12 1.70897 0.00026 0.00000 0.00427 0.00437 1.71335 A13 1.99302 -0.00374 0.00000 -0.02014 -0.02036 1.97266 A14 1.92429 0.00159 0.00000 0.00452 0.00454 1.92884 A15 1.86741 -0.00006 0.00000 0.00065 0.00085 1.86825 A16 1.91804 0.00083 0.00000 0.00899 0.00930 1.92734 A17 1.90132 0.00228 0.00000 0.01362 0.01340 1.91472 A18 1.85380 -0.00071 0.00000 -0.00691 -0.00698 1.84683 A19 1.99285 -0.00366 0.00000 -0.02012 -0.02033 1.97253 A20 1.91783 0.00065 0.00000 0.00692 0.00728 1.92511 A21 1.90139 0.00237 0.00000 0.01482 0.01459 1.91598 A22 1.92472 0.00170 0.00000 0.00530 0.00526 1.92998 A23 1.86712 -0.00023 0.00000 -0.00057 -0.00040 1.86672 A24 1.85399 -0.00064 0.00000 -0.00544 -0.00550 1.84849 A25 2.12072 0.00134 0.00000 -0.00581 -0.00682 2.11390 A26 2.10465 0.00035 0.00000 -0.01162 -0.01228 2.09237 A27 1.62972 0.00469 0.00000 0.04638 0.04635 1.67607 A28 2.02225 -0.00201 0.00000 0.00041 0.00000 2.02225 A29 1.62951 -0.00422 0.00000 0.00237 0.00255 1.63206 A30 1.70332 0.00051 0.00000 0.00988 0.01000 1.71332 A31 1.74869 0.00327 0.00000 -0.00966 -0.00992 1.73877 A32 1.74602 0.00323 0.00000 -0.00777 -0.00806 1.73796 A33 1.89684 -0.01162 0.00000 -0.04037 -0.04110 1.85574 A34 2.35433 -0.01844 0.00000 -0.04467 -0.04481 2.30952 A35 2.03182 0.03010 0.00000 0.08595 0.08573 2.11755 A36 1.71623 -0.00342 0.00000 -0.00415 -0.00389 1.71234 A37 1.87408 0.00046 0.00000 0.00492 0.00468 1.87876 A38 1.43248 0.00045 0.00000 0.02649 0.02673 1.45921 A39 1.87611 0.00419 0.00000 0.01604 0.01581 1.89192 A40 2.11549 -0.00573 0.00000 -0.01999 -0.02013 2.09536 A41 2.24503 0.00193 0.00000 -0.00715 -0.00743 2.23760 A42 1.87920 0.00054 0.00000 0.00284 0.00262 1.88182 A43 1.71623 -0.00339 0.00000 -0.00251 -0.00220 1.71403 A44 1.44216 0.00035 0.00000 0.02545 0.02564 1.46780 A45 1.87480 0.00421 0.00000 0.01607 0.01579 1.89059 A46 2.24250 0.00190 0.00000 -0.00700 -0.00722 2.23528 A47 2.11402 -0.00571 0.00000 -0.02014 -0.02024 2.09378 A48 1.89704 -0.01162 0.00000 -0.04040 -0.04113 1.85590 A49 2.35301 -0.01851 0.00000 -0.04477 -0.04495 2.30806 A50 2.03295 0.03017 0.00000 0.08609 0.08581 2.11877 A51 1.91568 0.00130 0.00000 -0.00657 -0.00662 1.90906 A52 1.90722 0.00138 0.00000 -0.00607 -0.00617 1.90105 A53 1.87999 0.01485 0.00000 0.04879 0.04819 1.92818 D1 -0.00366 -0.00005 0.00000 -0.00212 -0.00210 -0.00576 D2 2.96460 -0.00313 0.00000 -0.03718 -0.03765 2.92695 D3 -2.96947 0.00316 0.00000 0.03779 0.03831 -2.93117 D4 -0.00121 0.00008 0.00000 0.00274 0.00276 0.00154 D5 0.48467 0.00232 0.00000 0.07085 0.07093 0.55560 D6 -2.95200 0.00067 0.00000 0.00188 0.00248 -2.94952 D7 -1.19144 0.00421 0.00000 0.03991 0.04012 -1.15132 D8 -2.83720 -0.00054 0.00000 0.03172 0.03167 -2.80553 D9 0.00931 -0.00218 0.00000 -0.03725 -0.03678 -0.02747 D10 1.76988 0.00135 0.00000 0.00077 0.00086 1.77074 D11 -0.47617 -0.00225 0.00000 -0.06874 -0.06877 -0.54494 D12 2.94523 -0.00052 0.00000 0.00577 0.00515 2.95038 D13 1.18375 -0.00383 0.00000 -0.02842 -0.02869 1.15506 D14 2.84324 0.00047 0.00000 -0.03463 -0.03450 2.80873 D15 -0.01856 0.00221 0.00000 0.03988 0.03942 0.02086 D16 -1.78003 -0.00110 0.00000 0.00569 0.00557 -1.77445 D17 0.45444 0.00086 0.00000 0.06337 0.06290 0.51734 D18 2.62376 0.00042 0.00000 0.06376 0.06353 2.68729 D19 -1.65076 0.00036 0.00000 0.05826 0.05806 -1.59270 D20 -2.95441 -0.00045 0.00000 -0.00955 -0.00999 -2.96440 D21 -0.78509 -0.00089 0.00000 -0.00916 -0.00936 -0.79445 D22 1.22358 -0.00095 0.00000 -0.01465 -0.01482 1.20876 D23 -1.20518 -0.00244 0.00000 -0.00067 -0.00100 -1.20618 D24 0.96414 -0.00288 0.00000 -0.00028 -0.00037 0.96377 D25 2.97281 -0.00294 0.00000 -0.00578 -0.00583 2.96697 D26 0.92223 0.00746 0.00000 0.03766 0.03766 0.95988 D27 -1.02130 0.00413 0.00000 0.02051 0.02071 -1.00059 D28 3.02629 0.00194 0.00000 0.02004 0.02004 3.04632 D29 3.04979 0.00879 0.00000 0.03633 0.03639 3.08618 D30 1.10626 0.00545 0.00000 0.01919 0.01945 1.12571 D31 -1.12933 0.00327 0.00000 0.01872 0.01877 -1.11056 D32 -1.19788 0.00604 0.00000 0.03889 0.03860 -1.15928 D33 -3.14141 0.00271 0.00000 0.02174 0.02166 -3.11975 D34 0.90618 0.00053 0.00000 0.02127 0.02098 0.92717 D35 0.00597 -0.00009 0.00000 -0.00253 -0.00257 0.00340 D36 2.17891 -0.00005 0.00000 -0.00504 -0.00505 2.17386 D37 -2.07981 0.00090 0.00000 0.00072 0.00093 -2.07889 D38 -2.16669 -0.00007 0.00000 -0.00060 -0.00068 -2.16737 D39 0.00625 -0.00003 0.00000 -0.00311 -0.00316 0.00309 D40 2.03071 0.00092 0.00000 0.00265 0.00282 2.03353 D41 2.09218 -0.00098 0.00000 -0.00509 -0.00534 2.08684 D42 -2.01807 -0.00094 0.00000 -0.00760 -0.00782 -2.02589 D43 0.00639 0.00001 0.00000 -0.00183 -0.00184 0.00455 D44 -0.59842 -0.00155 0.00000 0.00672 0.00680 -0.59162 D45 1.61345 -0.00460 0.00000 -0.00941 -0.00939 1.60406 D46 -2.61566 -0.00188 0.00000 0.00749 0.00739 -2.60827 D47 -0.46555 -0.00083 0.00000 -0.06082 -0.06035 -0.52591 D48 2.95798 0.00039 0.00000 0.00696 0.00741 2.96540 D49 1.21067 0.00224 0.00000 -0.00536 -0.00509 1.20558 D50 -2.63481 -0.00029 0.00000 -0.05908 -0.05889 -2.69370 D51 0.78873 0.00093 0.00000 0.00870 0.00887 0.79760 D52 -0.95859 0.00278 0.00000 -0.00362 -0.00363 -0.96222 D53 1.63943 -0.00028 0.00000 -0.05503 -0.05486 1.58458 D54 -1.22022 0.00094 0.00000 0.01274 0.01291 -1.20731 D55 -2.96753 0.00279 0.00000 0.00042 0.00041 -2.96712 D56 -1.62616 0.00479 0.00000 0.01976 0.01967 -1.60649 D57 0.58566 0.00178 0.00000 0.00271 0.00257 0.58823 D58 2.60288 0.00201 0.00000 0.00169 0.00169 2.60456 D59 1.01937 -0.00397 0.00000 -0.01897 -0.01939 0.99998 D60 -0.92417 -0.00734 0.00000 -0.03623 -0.03643 -0.96061 D61 -3.02762 -0.00182 0.00000 -0.01839 -0.01865 -3.04627 D62 -1.10756 -0.00537 0.00000 -0.01826 -0.01848 -1.12604 D63 -3.05110 -0.00875 0.00000 -0.03552 -0.03552 -3.08662 D64 1.12863 -0.00322 0.00000 -0.01767 -0.01774 1.11090 D65 3.13949 -0.00263 0.00000 -0.02040 -0.02032 3.11916 D66 1.19595 -0.00601 0.00000 -0.03766 -0.03737 1.15858 D67 -0.90750 -0.00048 0.00000 -0.01982 -0.01958 -0.92709 D68 -0.44426 0.00014 0.00000 0.02982 0.02991 -0.41435 D69 0.44373 -0.00004 0.00000 -0.03309 -0.03317 0.41056 D70 -1.94513 0.00109 0.00000 0.03194 0.03182 -1.91332 D71 -0.00324 0.00141 0.00000 0.04013 0.03981 0.03657 D72 2.84152 0.00319 0.00000 0.00536 0.00507 2.84658 D73 1.21959 -0.00150 0.00000 -0.02217 -0.02151 1.19808 D74 -3.12170 -0.00118 0.00000 -0.01398 -0.01352 -3.13523 D75 -0.27694 0.00060 0.00000 -0.04875 -0.04826 -0.32521 D76 0.00249 -0.00233 0.00000 -0.06529 -0.06667 -0.06419 D77 3.12578 -0.00089 0.00000 -0.02409 -0.02224 3.10354 D78 0.00104 -0.00001 0.00000 -0.00062 -0.00065 0.00039 D79 1.83418 -0.00186 0.00000 0.00437 0.00459 1.83877 D80 -1.65112 -0.00165 0.00000 -0.03422 -0.03415 -1.68527 D81 -1.83054 0.00193 0.00000 -0.00451 -0.00477 -1.83531 D82 0.00260 0.00008 0.00000 0.00047 0.00047 0.00307 D83 2.80048 0.00029 0.00000 -0.03812 -0.03827 2.76221 D84 1.63703 0.00166 0.00000 0.03608 0.03598 1.67301 D85 -2.81301 -0.00019 0.00000 0.04106 0.04121 -2.77180 D86 -0.01513 0.00002 0.00000 0.00247 0.00248 -0.01265 D87 0.72432 -0.00077 0.00000 -0.00841 -0.00851 0.71581 D88 2.38197 -0.00401 0.00000 0.00426 0.00397 2.38594 D89 -1.12479 -0.00187 0.00000 -0.03508 -0.03485 -1.15964 D90 1.94593 -0.00108 0.00000 -0.03419 -0.03399 1.91195 D91 -1.21789 0.00159 0.00000 0.02215 0.02149 -1.19640 D92 -0.00115 -0.00151 0.00000 -0.04081 -0.04046 -0.04160 D93 3.11821 0.00116 0.00000 0.01553 0.01502 3.13323 D94 -2.82951 -0.00330 0.00000 -0.00802 -0.00770 -2.83721 D95 0.28985 -0.00063 0.00000 0.04832 0.04777 0.33763 D96 -0.72466 0.00074 0.00000 0.01136 0.01145 -0.71322 D97 1.13845 0.00190 0.00000 0.03441 0.03417 1.17262 D98 -2.38819 0.00407 0.00000 -0.00231 -0.00208 -2.39027 D99 -0.00090 0.00236 0.00000 0.06552 0.06689 0.06599 D100 -3.12487 0.00083 0.00000 0.02241 0.02044 -3.10443 Item Value Threshold Converged? Maximum Force 0.046051 0.000450 NO RMS Force 0.008904 0.000300 NO Maximum Displacement 0.160241 0.001800 NO RMS Displacement 0.033171 0.001200 NO Predicted change in Energy=-1.936993D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.816761 -0.701870 1.432864 2 6 0 0.822637 0.700122 1.430211 3 6 0 1.306924 1.355271 0.329679 4 6 0 2.401532 0.760156 -0.512146 5 6 0 2.393579 -0.781768 -0.509708 6 6 0 1.289943 -1.362727 0.330323 7 1 0 1.160572 2.420818 0.228594 8 1 0 2.347332 1.140677 -1.536433 9 1 0 2.338561 -1.162735 -1.533968 10 1 0 1.133752 -2.427280 0.232621 11 1 0 0.266203 -1.225895 2.196645 12 1 0 0.277573 1.231390 2.192988 13 1 0 3.338738 -1.156995 -0.099821 14 1 0 3.352859 1.125616 -0.107537 15 6 0 -1.447462 1.158528 -0.263303 16 6 0 -0.289074 0.687386 -1.044914 17 6 0 -0.293572 -0.687142 -1.041604 18 6 0 -1.458866 -1.145439 -0.260328 19 1 0 0.194331 1.344924 -1.734417 20 1 0 0.177873 -1.349522 -1.735583 21 8 0 -2.085797 0.009759 0.227058 22 8 0 -1.870888 -2.240810 0.007170 23 8 0 -1.850637 2.257850 0.001731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402007 0.000000 3 C 2.385185 1.369279 0.000000 4 C 2.903805 2.503850 1.503661 0.000000 5 C 2.503262 2.902954 2.540143 1.541947 0.000000 6 C 1.369755 2.384004 2.718050 2.540082 1.503720 7 H 3.364469 2.125765 1.080290 2.201471 3.510264 8 H 3.815016 3.364485 2.147294 1.094028 2.179931 9 H 3.366060 3.815052 3.298152 2.178439 1.094199 10 H 2.125583 3.363280 3.787756 3.510227 2.201346 11 H 1.077534 2.146295 3.351280 3.980148 3.470926 12 H 2.146162 1.077576 2.132330 3.471457 3.979303 13 H 2.986072 3.481473 3.259482 2.173439 1.096417 14 H 3.484872 2.991277 2.104697 1.096491 2.172574 15 C 3.385967 2.869054 2.824354 3.877548 4.310343 16 C 3.048325 2.713357 2.209702 2.743811 3.105073 17 C 2.712203 3.046357 2.934869 3.104607 2.740920 18 C 2.870912 3.386632 3.775083 4.312468 3.877600 19 H 3.822101 3.290199 2.344880 2.589911 3.295363 20 H 3.296466 3.826097 3.585522 3.300334 2.595085 21 O 3.222612 3.222292 3.651231 4.609299 4.608052 22 O 3.409457 4.234289 4.809813 5.246815 4.536700 23 O 4.233568 3.407854 3.300362 4.537411 5.245399 6 7 8 9 10 6 C 0.000000 7 H 3.787122 0.000000 8 H 3.296950 2.482434 0.000000 9 H 2.148296 4.163668 2.303430 0.000000 10 H 1.080377 4.848173 4.163250 2.484246 0.000000 11 H 2.133056 4.239297 4.885451 4.268036 2.460357 12 H 3.350203 2.460339 4.266229 4.885663 4.238154 13 H 2.103547 4.201549 2.885488 1.748475 2.566341 14 H 3.261777 2.568395 1.747300 2.880982 4.202763 15 C 3.768621 2.938908 4.002703 4.619179 4.445967 16 C 2.930449 2.593855 2.719871 3.250628 3.654815 17 C 2.201390 3.658873 3.249639 2.719694 2.586306 18 C 2.819936 4.451819 4.619731 4.005360 2.933902 19 H 3.576994 2.438151 2.171710 3.305488 4.356750 20 H 2.346240 4.363388 3.308671 2.178098 2.439077 21 O 3.645546 4.043775 4.903214 4.904171 4.037906 22 O 3.296409 5.565030 5.622326 4.610511 3.018851 23 O 4.804143 3.024137 4.608358 5.622112 5.559706 11 12 13 14 15 11 H 0.000000 12 H 2.457314 0.000000 13 H 3.836532 4.509112 0.000000 14 H 4.512904 3.842003 2.282668 0.000000 15 C 3.830596 3.002403 5.319407 4.802960 0.000000 16 C 3.804823 3.331823 4.178033 3.786079 1.474705 17 C 3.330143 3.803888 3.781718 4.177922 2.311647 18 C 3.003174 3.831880 4.800303 5.322945 2.303997 19 H 4.697608 3.929928 4.338064 3.559654 2.212330 20 H 3.935162 4.701566 3.564247 4.342509 3.331612 21 O 3.307267 3.307988 5.558215 5.562020 1.402710 22 O 3.223509 4.631400 5.322247 6.215587 3.436269 23 O 4.629810 3.222500 6.212978 5.326375 1.200542 16 17 18 19 20 16 C 0.000000 17 C 1.374539 0.000000 18 C 2.311544 1.475919 0.000000 19 H 1.068387 2.201666 3.332852 0.000000 20 H 2.200922 1.068932 2.212904 2.694497 0.000000 21 O 2.303325 2.303746 1.401810 3.290749 3.289955 22 O 3.490466 2.449844 1.200481 4.489515 2.833550 23 O 2.449552 3.490842 3.435773 2.833644 4.488457 21 22 23 21 O 0.000000 22 O 2.271475 0.000000 23 O 2.271560 4.498709 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.819810 -0.701132 1.430499 2 6 0 0.821154 0.700874 1.429109 3 6 0 1.291411 1.358582 0.324028 4 6 0 2.378763 0.767764 -0.530137 5 6 0 2.375787 -0.774180 -0.529072 6 6 0 1.283167 -1.359456 0.322285 7 1 0 1.140555 2.423744 0.225538 8 1 0 2.312272 1.149041 -1.553419 9 1 0 2.310926 -1.154389 -1.553037 10 1 0 1.129348 -2.424417 0.225271 11 1 0 0.279224 -1.227622 2.199689 12 1 0 0.282663 1.229689 2.198234 13 1 0 3.326522 -1.146734 -0.129776 14 1 0 3.333229 1.135917 -0.135485 15 6 0 -1.468576 1.153508 -0.239342 16 6 0 -0.317197 0.686812 -1.033870 17 6 0 -0.317245 -0.687726 -1.031811 18 6 0 -1.472550 -1.150486 -0.238423 19 1 0 0.156613 1.346531 -1.727934 20 1 0 0.148796 -1.347952 -1.731470 21 8 0 -2.097882 0.002243 0.256800 22 8 0 -1.878137 -2.247422 0.032476 23 8 0 -1.872392 2.251283 0.031072 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2439962 0.8855958 0.6623952 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.2095973756 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.98D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\Regio\DW_ENDORTS_OPT21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000619 -0.003227 -0.001180 Ang= -0.40 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.606102116 A.U. after 15 cycles NFock= 15 Conv=0.98D-08 -V/T= 2.0021 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 0.002917677 0.004263601 0.006842763 2 6 0.003608780 -0.003976202 0.007779330 3 6 -0.009931059 0.006790177 0.002405122 4 6 0.012954150 0.009989404 -0.007670162 5 6 0.012566338 -0.009968340 -0.008054228 6 6 -0.009724780 -0.007198964 0.002735597 7 1 0.000329352 -0.004271459 0.003039744 8 1 0.000644930 -0.001653660 0.007854580 9 1 0.000655734 0.001426708 0.008060659 10 1 0.000403335 0.004300422 0.002941665 11 1 0.001453719 0.001040119 -0.004354559 12 1 0.001386167 -0.001064696 -0.004399489 13 1 -0.006022921 0.003657177 -0.002000382 14 1 -0.006179013 -0.003449204 -0.001801405 15 6 -0.013115226 0.008062097 0.010987287 16 6 0.003617871 -0.000099294 -0.006670952 17 6 0.002864797 0.000038264 -0.007431426 18 6 -0.012523932 -0.007920070 0.011075041 19 1 -0.005202649 -0.004284069 -0.002096468 20 1 -0.004885782 0.004392193 -0.001543988 21 8 0.009024144 0.000036038 -0.003294310 22 8 0.007550692 0.013503180 -0.007234123 23 8 0.007607676 -0.013613423 -0.007170297 ------------------------------------------------------------------- Cartesian Forces: Max 0.013613423 RMS 0.006647999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016603440 RMS 0.002716166 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03500 0.00750 0.00944 0.01079 0.01353 Eigenvalues --- 0.01483 0.01543 0.02040 0.02181 0.02408 Eigenvalues --- 0.02547 0.02991 0.03143 0.03329 0.03378 Eigenvalues --- 0.03743 0.03924 0.04016 0.05026 0.05177 Eigenvalues --- 0.05190 0.05335 0.06087 0.06717 0.06876 Eigenvalues --- 0.07420 0.07865 0.07915 0.08977 0.09401 Eigenvalues --- 0.10410 0.11238 0.11557 0.14219 0.15490 Eigenvalues --- 0.15690 0.17191 0.21337 0.24792 0.25000 Eigenvalues --- 0.26251 0.26264 0.29170 0.29309 0.29867 Eigenvalues --- 0.30858 0.30880 0.31371 0.32470 0.32863 Eigenvalues --- 0.33279 0.33406 0.33490 0.33578 0.34295 Eigenvalues --- 0.35624 0.37491 0.42927 0.44035 0.45152 Eigenvalues --- 0.51636 0.95198 0.95550 Eigenvectors required to have negative eigenvalues: R8 R16 D5 D11 D19 1 -0.53219 -0.48904 0.17041 -0.16544 0.16383 D53 D17 D47 D18 D50 1 -0.15932 0.15902 -0.15636 0.14883 -0.14218 RFO step: Lambda0=3.071349936D-06 Lambda=-6.15267944D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02231220 RMS(Int)= 0.00052230 Iteration 2 RMS(Cart)= 0.00050159 RMS(Int)= 0.00022809 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00022809 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64941 -0.00362 0.00000 -0.00221 -0.00213 2.64728 R2 2.58846 0.00147 0.00000 -0.00731 -0.00729 2.58117 R3 2.03624 -0.00434 0.00000 -0.01265 -0.01265 2.02359 R4 2.58756 0.00147 0.00000 -0.00700 -0.00694 2.58063 R5 2.03632 -0.00434 0.00000 -0.01250 -0.01250 2.02383 R6 2.84151 0.00560 0.00000 0.02281 0.02244 2.86395 R7 2.04145 -0.00454 0.00000 -0.01381 -0.01381 2.02764 R8 4.17573 0.00368 0.00000 0.06039 0.06032 4.23605 R9 2.91386 0.00415 0.00000 0.03039 0.03042 2.94428 R10 2.06741 -0.00657 0.00000 -0.02262 -0.02261 2.04480 R11 2.07207 -0.00718 0.00000 -0.02442 -0.02442 2.04764 R12 2.84162 0.00564 0.00000 0.02271 0.02232 2.86394 R13 2.06774 -0.00674 0.00000 -0.02344 -0.02346 2.04428 R14 2.07193 -0.00719 0.00000 -0.02434 -0.02434 2.04758 R15 2.04162 -0.00456 0.00000 -0.01382 -0.01382 2.02780 R16 4.16002 0.00356 0.00000 0.08211 0.08210 4.24212 R17 4.10394 0.00238 0.00000 0.06644 0.06667 4.17061 R18 4.11601 0.00235 0.00000 0.07203 0.07233 4.18834 R19 2.78679 0.00141 0.00000 0.00939 0.00932 2.79611 R20 2.65074 -0.00612 0.00000 -0.01675 -0.01673 2.63401 R21 2.26870 -0.01660 0.00000 -0.01953 -0.01953 2.24916 R22 2.59750 -0.00390 0.00000 -0.02276 -0.02293 2.57457 R23 2.01896 -0.00317 0.00000 -0.01014 -0.01013 2.00883 R24 2.78908 0.00118 0.00000 0.00720 0.00723 2.79631 R25 2.01999 -0.00337 0.00000 -0.01099 -0.01094 2.00905 R26 2.64904 -0.00597 0.00000 -0.01538 -0.01531 2.63373 R27 2.26858 -0.01652 0.00000 -0.01932 -0.01932 2.24926 A1 2.07087 0.00099 0.00000 0.00673 0.00652 2.07739 A2 2.08265 0.00065 0.00000 0.00383 0.00371 2.08636 A3 2.10880 -0.00194 0.00000 -0.01563 -0.01566 2.09314 A4 2.07312 0.00070 0.00000 0.00349 0.00322 2.07634 A5 2.08238 0.00079 0.00000 0.00501 0.00471 2.08709 A6 2.10824 -0.00183 0.00000 -0.01559 -0.01573 2.09251 A7 2.11539 -0.00016 0.00000 -0.01004 -0.01001 2.10538 A8 2.09350 -0.00058 0.00000 -0.01547 -0.01575 2.07775 A9 1.67087 0.00263 0.00000 0.02881 0.02892 1.69980 A10 2.02262 0.00028 0.00000 0.01488 0.01461 2.03723 A11 1.62872 -0.00194 0.00000 -0.00416 -0.00430 1.62442 A12 1.71335 0.00056 0.00000 0.00587 0.00610 1.71945 A13 1.97266 -0.00128 0.00000 -0.00680 -0.00691 1.96575 A14 1.92884 0.00042 0.00000 -0.00237 -0.00260 1.92623 A15 1.86825 0.00024 0.00000 -0.00093 -0.00091 1.86734 A16 1.92734 0.00017 0.00000 0.01014 0.01044 1.93777 A17 1.91472 0.00015 0.00000 -0.00873 -0.00885 1.90587 A18 1.84683 0.00042 0.00000 0.00923 0.00929 1.85611 A19 1.97253 -0.00136 0.00000 -0.00625 -0.00630 1.96622 A20 1.92511 0.00037 0.00000 0.01333 0.01361 1.93871 A21 1.91598 0.00005 0.00000 -0.01170 -0.01181 1.90417 A22 1.92998 0.00032 0.00000 -0.00424 -0.00451 1.92547 A23 1.86672 0.00037 0.00000 0.00140 0.00137 1.86809 A24 1.84849 0.00036 0.00000 0.00776 0.00787 1.85636 A25 2.11390 -0.00024 0.00000 -0.00917 -0.00905 2.10485 A26 2.09237 -0.00050 0.00000 -0.01353 -0.01370 2.07867 A27 1.67607 0.00252 0.00000 0.02211 0.02215 1.69822 A28 2.02225 0.00029 0.00000 0.01458 0.01437 2.03662 A29 1.63206 -0.00191 0.00000 -0.00760 -0.00772 1.62434 A30 1.71332 0.00057 0.00000 0.00823 0.00842 1.72174 A31 1.73877 0.00201 0.00000 0.01734 0.01715 1.75591 A32 1.73796 0.00195 0.00000 0.01892 0.01862 1.75658 A33 1.85574 0.00081 0.00000 0.00435 0.00399 1.85973 A34 2.30952 -0.00494 0.00000 -0.02022 -0.02025 2.28928 A35 2.11755 0.00413 0.00000 0.01666 0.01663 2.13418 A36 1.71234 -0.00122 0.00000 -0.01596 -0.01620 1.69614 A37 1.87876 0.00040 0.00000 0.00213 0.00208 1.88083 A38 1.45921 0.00122 0.00000 0.02647 0.02672 1.48593 A39 1.89192 -0.00114 0.00000 -0.00333 -0.00329 1.88863 A40 2.09536 0.00041 0.00000 0.01476 0.01506 2.11043 A41 2.23760 0.00056 0.00000 -0.01661 -0.01700 2.22060 A42 1.88182 0.00044 0.00000 -0.00378 -0.00391 1.87792 A43 1.71403 -0.00125 0.00000 -0.01838 -0.01859 1.69544 A44 1.46780 0.00108 0.00000 0.02373 0.02389 1.49169 A45 1.89059 -0.00115 0.00000 -0.00320 -0.00322 1.88737 A46 2.23528 0.00061 0.00000 -0.01336 -0.01363 2.22166 A47 2.09378 0.00041 0.00000 0.01547 0.01583 2.10961 A48 1.85590 0.00088 0.00000 0.00493 0.00463 1.86053 A49 2.30806 -0.00486 0.00000 -0.01901 -0.01920 2.28885 A50 2.11877 0.00399 0.00000 0.01521 0.01501 2.13378 A51 1.90906 -0.00091 0.00000 -0.01242 -0.01310 1.89595 A52 1.90105 -0.00079 0.00000 -0.01091 -0.01156 1.88949 A53 1.92818 0.00053 0.00000 -0.00559 -0.00578 1.92240 D1 -0.00576 0.00012 0.00000 0.00837 0.00838 0.00262 D2 2.92695 -0.00187 0.00000 -0.03112 -0.03157 2.89538 D3 -2.93117 0.00193 0.00000 0.03624 0.03662 -2.89455 D4 0.00154 -0.00006 0.00000 -0.00325 -0.00333 -0.00178 D5 0.55560 0.00165 0.00000 0.01724 0.01723 0.57284 D6 -2.94952 0.00028 0.00000 -0.00583 -0.00546 -2.95498 D7 -1.15132 0.00238 0.00000 0.01418 0.01445 -1.13686 D8 -2.80553 0.00015 0.00000 -0.00851 -0.00862 -2.81415 D9 -0.02747 -0.00122 0.00000 -0.03158 -0.03131 -0.05878 D10 1.77074 0.00088 0.00000 -0.01157 -0.01140 1.75934 D11 -0.54494 -0.00187 0.00000 -0.03158 -0.03151 -0.57644 D12 2.95038 -0.00041 0.00000 0.00063 0.00018 2.95056 D13 1.15506 -0.00255 0.00000 -0.02034 -0.02064 1.13443 D14 2.80873 -0.00017 0.00000 0.00592 0.00603 2.81476 D15 0.02086 0.00129 0.00000 0.03813 0.03771 0.05858 D16 -1.77445 -0.00085 0.00000 0.01716 0.01690 -1.75755 D17 0.51734 0.00113 0.00000 0.02382 0.02366 0.54100 D18 2.68729 0.00072 0.00000 0.03030 0.03025 2.71754 D19 -1.59270 0.00157 0.00000 0.03949 0.03941 -1.55329 D20 -2.96440 -0.00044 0.00000 -0.01276 -0.01301 -2.97741 D21 -0.79445 -0.00085 0.00000 -0.00628 -0.00642 -0.80087 D22 1.20876 0.00000 0.00000 0.00291 0.00274 1.21149 D23 -1.20618 -0.00074 0.00000 -0.00603 -0.00613 -1.21231 D24 0.96377 -0.00115 0.00000 0.00044 0.00047 0.96423 D25 2.96697 -0.00031 0.00000 0.00964 0.00962 2.97659 D26 0.95988 0.00058 0.00000 0.00690 0.00692 0.96681 D27 -1.00059 0.00219 0.00000 0.01634 0.01639 -0.98420 D28 3.04632 0.00117 0.00000 0.02525 0.02534 3.07166 D29 3.08618 0.00046 0.00000 -0.00015 -0.00002 3.08616 D30 1.12571 0.00208 0.00000 0.00928 0.00944 1.13515 D31 -1.11056 0.00106 0.00000 0.01820 0.01839 -1.09217 D32 -1.15928 0.00045 0.00000 0.01503 0.01489 -1.14439 D33 -3.11975 0.00207 0.00000 0.02447 0.02435 -3.09539 D34 0.92717 0.00105 0.00000 0.03338 0.03331 0.96047 D35 0.00340 0.00000 0.00000 -0.00215 -0.00217 0.00122 D36 2.17386 -0.00030 0.00000 -0.00211 -0.00235 2.17151 D37 -2.07889 0.00039 0.00000 0.00820 0.00811 -2.07077 D38 -2.16737 0.00027 0.00000 -0.00180 -0.00161 -2.16898 D39 0.00309 -0.00002 0.00000 -0.00175 -0.00179 0.00130 D40 2.03353 0.00066 0.00000 0.00856 0.00867 2.04221 D41 2.08684 -0.00043 0.00000 -0.01376 -0.01372 2.07312 D42 -2.02589 -0.00072 0.00000 -0.01372 -0.01389 -2.03978 D43 0.00455 -0.00004 0.00000 -0.00341 -0.00343 0.00112 D44 -0.59162 -0.00043 0.00000 -0.02273 -0.02289 -0.61451 D45 1.60406 -0.00166 0.00000 -0.02584 -0.02611 1.57794 D46 -2.60827 -0.00115 0.00000 -0.02554 -0.02564 -2.63391 D47 -0.52591 -0.00099 0.00000 -0.01551 -0.01536 -0.54127 D48 2.96540 0.00048 0.00000 0.01202 0.01222 2.97761 D49 1.20558 0.00076 0.00000 0.00437 0.00447 1.21005 D50 -2.69370 -0.00072 0.00000 -0.02515 -0.02511 -2.71882 D51 0.79760 0.00075 0.00000 0.00238 0.00246 0.80006 D52 -0.96222 0.00103 0.00000 -0.00527 -0.00528 -0.96749 D53 1.58458 -0.00151 0.00000 -0.03294 -0.03289 1.55169 D54 -1.20731 -0.00004 0.00000 -0.00542 -0.00531 -1.21262 D55 -2.96712 0.00024 0.00000 -0.01307 -0.01305 -2.98017 D56 -1.60649 0.00174 0.00000 0.03211 0.03233 -1.57416 D57 0.58823 0.00049 0.00000 0.03067 0.03081 0.61904 D58 2.60456 0.00128 0.00000 0.03451 0.03452 2.63909 D59 0.99998 -0.00225 0.00000 -0.01705 -0.01710 0.98288 D60 -0.96061 -0.00061 0.00000 -0.00500 -0.00512 -0.96573 D61 -3.04627 -0.00119 0.00000 -0.02387 -0.02407 -3.07034 D62 -1.12604 -0.00204 0.00000 -0.00956 -0.00966 -1.13570 D63 -3.08662 -0.00041 0.00000 0.00249 0.00232 -3.08430 D64 1.11090 -0.00099 0.00000 -0.01637 -0.01663 1.09427 D65 3.11916 -0.00206 0.00000 -0.02413 -0.02400 3.09517 D66 1.15858 -0.00042 0.00000 -0.01208 -0.01201 1.14657 D67 -0.92709 -0.00100 0.00000 -0.03095 -0.03096 -0.95805 D68 -0.41435 0.00053 0.00000 0.04597 0.04621 -0.36814 D69 0.41056 -0.00053 0.00000 -0.04878 -0.04909 0.36147 D70 -1.91332 0.00091 0.00000 0.03230 0.03227 -1.88104 D71 0.03657 0.00052 0.00000 0.02705 0.02701 0.06357 D72 2.84658 0.00015 0.00000 0.00900 0.00888 2.85546 D73 1.19808 0.00109 0.00000 0.06403 0.06392 1.26199 D74 -3.13523 0.00070 0.00000 0.05878 0.05865 -3.07658 D75 -0.32521 0.00033 0.00000 0.04073 0.04052 -0.28469 D76 -0.06419 -0.00086 0.00000 -0.03955 -0.03934 -0.10353 D77 3.10354 -0.00083 0.00000 -0.06625 -0.06676 3.03678 D78 0.00039 -0.00003 0.00000 0.00023 0.00020 0.00059 D79 1.83877 -0.00175 0.00000 -0.02363 -0.02384 1.81493 D80 -1.68527 -0.00209 0.00000 -0.02282 -0.02270 -1.70797 D81 -1.83531 0.00166 0.00000 0.01882 0.01904 -1.81628 D82 0.00307 -0.00006 0.00000 -0.00504 -0.00501 -0.00194 D83 2.76221 -0.00040 0.00000 -0.00424 -0.00386 2.75835 D84 1.67301 0.00215 0.00000 0.03065 0.03042 1.70343 D85 -2.77180 0.00043 0.00000 0.00680 0.00638 -2.76542 D86 -0.01265 0.00010 0.00000 0.00760 0.00753 -0.00513 D87 0.71581 -0.00019 0.00000 -0.03263 -0.03231 0.68350 D88 2.38594 -0.00093 0.00000 -0.03680 -0.03620 2.34974 D89 -1.15964 -0.00174 0.00000 -0.05410 -0.05331 -1.21295 D90 1.91195 -0.00081 0.00000 -0.03155 -0.03150 1.88044 D91 -1.19640 -0.00109 0.00000 -0.07274 -0.07254 -1.26895 D92 -0.04160 -0.00043 0.00000 -0.01886 -0.01879 -0.06039 D93 3.13323 -0.00071 0.00000 -0.06006 -0.05983 3.07340 D94 -2.83721 -0.00022 0.00000 -0.01260 -0.01262 -2.84983 D95 0.33763 -0.00049 0.00000 -0.05380 -0.05366 0.28397 D96 -0.71322 0.00014 0.00000 0.03430 0.03392 -0.67930 D97 1.17262 0.00164 0.00000 0.04626 0.04548 1.21810 D98 -2.39027 0.00099 0.00000 0.04269 0.04210 -2.34816 D99 0.06599 0.00083 0.00000 0.03660 0.03643 0.10243 D100 -3.10443 0.00088 0.00000 0.07157 0.07221 -3.03222 Item Value Threshold Converged? Maximum Force 0.016603 0.000450 NO RMS Force 0.002716 0.000300 NO Maximum Displacement 0.100108 0.001800 NO RMS Displacement 0.022315 0.001200 NO Predicted change in Energy=-3.421336D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.849303 -0.701818 1.451177 2 6 0 0.856684 0.699043 1.449968 3 6 0 1.304504 1.357074 0.340310 4 6 0 2.409382 0.767853 -0.513456 5 6 0 2.403207 -0.790176 -0.510334 6 6 0 1.292879 -1.367856 0.344242 7 1 0 1.148384 2.415897 0.264076 8 1 0 2.352243 1.154301 -1.522540 9 1 0 2.344335 -1.181053 -1.517315 10 1 0 1.129463 -2.425903 0.271447 11 1 0 0.299090 -1.226229 2.205468 12 1 0 0.310857 1.231271 2.202144 13 1 0 3.339471 -1.147636 -0.098412 14 1 0 3.348397 1.121278 -0.104238 15 6 0 -1.458754 1.150442 -0.264031 16 6 0 -0.306196 0.681963 -1.064945 17 6 0 -0.313493 -0.680423 -1.065114 18 6 0 -1.470002 -1.134995 -0.261686 19 1 0 0.165623 1.322699 -1.769834 20 1 0 0.147489 -1.326938 -1.772068 21 8 0 -2.068962 0.011145 0.257966 22 8 0 -1.893015 -2.226403 -0.045804 23 8 0 -1.868016 2.246777 -0.046902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400881 0.000000 3 C 2.383332 1.365608 0.000000 4 C 2.907501 2.504124 1.515538 0.000000 5 C 2.503987 2.907282 2.557621 1.558045 0.000000 6 C 1.365896 2.384317 2.724958 2.558023 1.515534 7 H 3.349448 2.106897 1.072982 2.216014 3.528908 8 H 3.814053 3.358535 2.146878 1.082062 2.192749 9 H 3.358084 3.814791 3.312719 2.193217 1.081786 10 H 2.107777 3.350911 3.787650 3.529071 2.215673 11 H 1.070838 2.142046 3.341126 3.977718 3.463095 12 H 2.142594 1.070963 2.114139 3.463098 3.977651 13 H 2.966634 3.460048 3.256861 2.169430 1.083535 14 H 3.462436 2.966896 2.104928 1.083566 2.170703 15 C 3.420517 2.915957 2.836110 3.895005 4.329135 16 C 3.095303 2.770806 2.241622 2.772343 3.132994 17 C 2.772052 3.098044 2.957114 3.133030 2.774939 18 C 2.915599 3.421537 3.777656 4.328261 3.896469 19 H 3.865360 3.351662 2.398112 2.630741 3.325261 20 H 3.357473 3.871572 3.606209 3.329928 2.639763 21 O 3.232389 3.233183 3.632984 4.606872 4.607894 22 O 3.476438 4.284439 4.818145 5.262594 4.553686 23 O 4.280453 3.472764 3.317588 4.549838 5.261293 6 7 8 9 10 6 C 0.000000 7 H 3.787360 0.000000 8 H 3.311858 2.496577 0.000000 9 H 2.146124 4.188281 2.335374 0.000000 10 H 1.073064 4.841842 4.187056 2.495041 0.000000 11 H 2.114671 4.213713 4.876515 4.247843 2.422638 12 H 3.342398 2.420929 4.248111 4.877367 4.215759 13 H 2.105464 4.198931 2.881262 1.733407 2.579709 14 H 3.259153 2.579099 1.733491 2.881953 4.200869 15 C 3.779327 2.945749 4.013422 4.633581 4.447005 16 C 2.957129 2.624619 2.738575 3.271205 3.675036 17 C 2.244835 3.673013 3.268271 2.742109 2.629680 18 C 2.838113 4.443107 4.630355 4.015954 2.950913 19 H 3.602654 2.509520 2.206993 3.328562 4.375824 20 H 2.406733 4.376812 3.328627 2.216374 2.519513 21 O 3.634703 4.016738 4.901434 4.904094 4.021107 22 O 3.322524 5.558514 5.624245 4.605782 3.045623 23 O 4.817658 3.037100 4.602347 5.626370 5.560590 11 12 13 14 15 11 H 0.000000 12 H 2.457530 0.000000 13 H 3.815489 4.486007 0.000000 14 H 4.488184 3.815514 2.268938 0.000000 15 C 3.851884 3.036459 5.322740 4.809895 0.000000 16 C 3.834470 3.369920 4.191958 3.804209 1.479637 17 C 3.371923 3.836582 3.807486 4.192713 2.303351 18 C 3.037245 3.852418 4.812260 5.322830 2.285466 19 H 4.724179 3.975684 4.355401 3.597892 2.221647 20 H 3.981697 4.729216 3.608605 4.361333 3.315359 21 O 3.306286 3.306369 5.542646 5.541783 1.393856 22 O 3.297560 4.676092 5.342792 6.219548 3.411641 23 O 4.672397 3.291953 6.216319 5.336760 1.190206 16 17 18 19 20 16 C 0.000000 17 C 1.362406 0.000000 18 C 2.302391 1.479745 0.000000 19 H 1.063027 2.176851 3.315123 0.000000 20 H 2.177507 1.063141 2.221345 2.649700 0.000000 21 O 2.303787 2.304447 1.393710 3.290216 3.290008 22 O 3.466300 2.433914 1.190259 4.450438 2.820049 23 O 2.433996 3.467247 3.411881 2.821011 4.450831 21 22 23 21 O 0.000000 22 O 2.264918 0.000000 23 O 2.265254 4.473251 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.874514 -0.699515 1.440897 2 6 0 0.875768 0.701365 1.440163 3 6 0 1.292667 1.361745 0.319904 4 6 0 2.378272 0.777657 -0.561660 5 6 0 2.378955 -0.780385 -0.559121 6 6 0 1.292998 -1.363211 0.322840 7 1 0 1.130074 2.419905 0.248121 8 1 0 2.294088 1.164219 -1.568805 9 1 0 2.296471 -1.171150 -1.564486 10 1 0 1.132406 -2.421934 0.253678 11 1 0 0.345735 -1.226593 2.208540 12 1 0 0.346725 1.230935 2.206082 13 1 0 3.326831 -1.133908 -0.171047 14 1 0 3.325737 1.135025 -0.176024 15 6 0 -1.483994 1.143286 -0.214840 16 6 0 -0.349920 0.680128 -1.044711 17 6 0 -0.351292 -0.682277 -1.045341 18 6 0 -1.485237 -1.142179 -0.213292 19 1 0 0.101227 1.323170 -1.760943 20 1 0 0.094568 -1.326520 -1.763971 21 8 0 -2.075916 0.001149 0.321802 22 8 0 -1.897935 -2.235500 0.012645 23 8 0 -1.892430 2.237747 0.013032 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2417415 0.8735105 0.6599024 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 821.7054964996 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.01D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\Regio\DW_ENDORTS_OPT21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.000094 -0.006274 -0.000376 Ang= 0.72 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.609545770 A.U. after 14 cycles NFock= 14 Conv=0.68D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000908099 -0.000950707 -0.000941234 2 6 0.000388879 0.000580564 -0.001166174 3 6 0.001104130 0.000591278 0.005165318 4 6 -0.000414443 0.000914059 -0.001535114 5 6 -0.000251046 -0.000812717 -0.001309730 6 6 0.000951357 -0.000226129 0.005407688 7 1 0.000125912 0.000922805 -0.000512352 8 1 0.000398465 -0.000310901 -0.000199354 9 1 0.000431623 0.000366165 -0.000419431 10 1 -0.000051724 -0.000805483 -0.000498211 11 1 -0.000734551 -0.000377717 0.000869309 12 1 -0.000641026 0.000241735 0.000884321 13 1 0.000822655 0.000164819 0.001138825 14 1 0.000875960 -0.000387651 0.001099357 15 6 -0.001111223 0.001037521 0.000727648 16 6 -0.000834912 -0.001197242 -0.003464014 17 6 -0.001052008 0.001431405 -0.002826859 18 6 -0.001772529 -0.001351187 -0.000118338 19 1 -0.002083711 0.000686546 -0.001833026 20 1 -0.001665907 -0.000630117 -0.001503697 21 8 0.004794659 0.000097486 -0.000252014 22 8 0.000010401 -0.002716027 0.000791615 23 8 -0.000199063 0.002731495 0.000495468 ------------------------------------------------------------------- Cartesian Forces: Max 0.005407688 RMS 0.001541072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003192413 RMS 0.000809205 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.03756 0.00736 0.00921 0.00972 0.01354 Eigenvalues --- 0.01548 0.01662 0.01948 0.02185 0.02441 Eigenvalues --- 0.02578 0.03030 0.03077 0.03341 0.03411 Eigenvalues --- 0.03745 0.03960 0.04002 0.04969 0.05216 Eigenvalues --- 0.05245 0.05284 0.06111 0.06632 0.06803 Eigenvalues --- 0.07347 0.07815 0.08105 0.08859 0.09391 Eigenvalues --- 0.09858 0.11206 0.11506 0.14132 0.15352 Eigenvalues --- 0.15626 0.17239 0.21410 0.25015 0.25042 Eigenvalues --- 0.26244 0.26332 0.29359 0.29372 0.29893 Eigenvalues --- 0.30880 0.30915 0.31331 0.32477 0.32947 Eigenvalues --- 0.33332 0.33406 0.33499 0.33578 0.34488 Eigenvalues --- 0.35816 0.37425 0.42882 0.44159 0.45193 Eigenvalues --- 0.51610 0.95373 0.95550 Eigenvectors required to have negative eigenvalues: R8 R16 D5 D11 D47 1 -0.54552 -0.52019 0.16034 -0.14740 -0.14547 D17 D53 D19 D18 D50 1 0.14311 -0.13720 0.13676 0.12752 -0.12492 RFO step: Lambda0=4.770561929D-04 Lambda=-1.49237071D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02482634 RMS(Int)= 0.00100823 Iteration 2 RMS(Cart)= 0.00083944 RMS(Int)= 0.00031531 Iteration 3 RMS(Cart)= 0.00000212 RMS(Int)= 0.00031530 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031530 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64728 0.00151 0.00000 -0.00697 -0.00713 2.64016 R2 2.58117 -0.00014 0.00000 0.00818 0.00809 2.58926 R3 2.02359 0.00117 0.00000 0.00593 0.00593 2.02952 R4 2.58063 0.00030 0.00000 0.00982 0.00977 2.59039 R5 2.02383 0.00107 0.00000 0.00550 0.00550 2.02932 R6 2.86395 0.00079 0.00000 0.00848 0.00825 2.87220 R7 2.02764 0.00093 0.00000 0.00455 0.00455 2.03219 R8 4.23605 0.00272 0.00000 -0.05354 -0.05359 4.18246 R9 2.94428 0.00054 0.00000 0.00723 0.00752 2.95180 R10 2.04480 0.00090 0.00000 0.00233 0.00227 2.04707 R11 2.04764 0.00105 0.00000 0.00383 0.00383 2.05147 R12 2.86394 0.00090 0.00000 0.00878 0.00859 2.87254 R13 2.04428 0.00096 0.00000 0.00246 0.00242 2.04670 R14 2.04758 0.00109 0.00000 0.00402 0.00402 2.05160 R15 2.02780 0.00084 0.00000 0.00415 0.00415 2.03195 R16 4.24212 0.00273 0.00000 -0.04030 -0.04033 4.20179 R17 4.17061 0.00126 0.00000 0.05798 0.05819 4.22880 R18 4.18834 0.00110 0.00000 0.05671 0.05691 4.24525 R19 2.79611 0.00034 0.00000 0.00689 0.00679 2.80290 R20 2.63401 0.00049 0.00000 -0.00255 -0.00250 2.63150 R21 2.24916 0.00267 0.00000 0.00164 0.00164 2.25080 R22 2.57457 0.00183 0.00000 0.01214 0.01189 2.58646 R23 2.00883 0.00072 0.00000 0.00314 0.00321 2.01204 R24 2.79631 0.00041 0.00000 0.00663 0.00667 2.80298 R25 2.00905 0.00067 0.00000 0.00311 0.00317 2.01221 R26 2.63373 0.00059 0.00000 -0.00207 -0.00194 2.63179 R27 2.24926 0.00263 0.00000 0.00162 0.00162 2.25088 A1 2.07739 0.00002 0.00000 -0.00417 -0.00429 2.07310 A2 2.08636 -0.00021 0.00000 0.00074 0.00076 2.08712 A3 2.09314 0.00020 0.00000 0.00047 0.00049 2.09363 A4 2.07634 0.00017 0.00000 -0.00254 -0.00261 2.07373 A5 2.08709 -0.00037 0.00000 -0.00061 -0.00060 2.08650 A6 2.09251 0.00024 0.00000 0.00107 0.00108 2.09358 A7 2.10538 -0.00014 0.00000 -0.00679 -0.00699 2.09839 A8 2.07775 0.00031 0.00000 -0.00052 -0.00081 2.07695 A9 1.69980 0.00051 0.00000 0.02023 0.02042 1.72021 A10 2.03723 -0.00007 0.00000 -0.00447 -0.00456 2.03267 A11 1.62442 -0.00074 0.00000 0.00752 0.00747 1.63189 A12 1.71945 -0.00006 0.00000 0.00306 0.00303 1.72248 A13 1.96575 0.00015 0.00000 -0.00513 -0.00526 1.96049 A14 1.92623 0.00027 0.00000 0.00253 0.00229 1.92852 A15 1.86734 -0.00015 0.00000 -0.00327 -0.00338 1.86396 A16 1.93777 -0.00027 0.00000 0.00691 0.00723 1.94501 A17 1.90587 -0.00048 0.00000 -0.01534 -0.01542 1.89046 A18 1.85611 0.00049 0.00000 0.01475 0.01479 1.87090 A19 1.96622 0.00016 0.00000 -0.00519 -0.00534 1.96088 A20 1.93871 -0.00037 0.00000 0.00536 0.00569 1.94440 A21 1.90417 -0.00032 0.00000 -0.01297 -0.01305 1.89112 A22 1.92547 0.00036 0.00000 0.00317 0.00296 1.92843 A23 1.86809 -0.00025 0.00000 -0.00399 -0.00408 1.86402 A24 1.85636 0.00044 0.00000 0.01411 0.01413 1.87050 A25 2.10485 0.00001 0.00000 -0.00570 -0.00588 2.09897 A26 2.07867 0.00017 0.00000 -0.00105 -0.00127 2.07739 A27 1.69822 0.00058 0.00000 0.01858 0.01874 1.71696 A28 2.03662 -0.00008 0.00000 -0.00358 -0.00362 2.03300 A29 1.62434 -0.00079 0.00000 0.00517 0.00512 1.62947 A30 1.72174 -0.00009 0.00000 0.00320 0.00317 1.72491 A31 1.75591 0.00074 0.00000 -0.00718 -0.00718 1.74873 A32 1.75658 0.00063 0.00000 -0.00748 -0.00749 1.74910 A33 1.85973 -0.00225 0.00000 -0.00760 -0.00931 1.85042 A34 2.28928 0.00042 0.00000 0.00328 0.00333 2.29261 A35 2.13418 0.00183 0.00000 0.00439 0.00449 2.13867 A36 1.69614 -0.00168 0.00000 -0.02928 -0.02948 1.66666 A37 1.88083 -0.00025 0.00000 0.00054 0.00048 1.88131 A38 1.48593 0.00106 0.00000 0.03881 0.03901 1.52494 A39 1.88863 0.00062 0.00000 -0.00251 -0.00295 1.88568 A40 2.11043 -0.00042 0.00000 0.00699 0.00774 2.11817 A41 2.22060 0.00001 0.00000 -0.00998 -0.01037 2.21024 A42 1.87792 -0.00012 0.00000 0.00019 0.00014 1.87806 A43 1.69544 -0.00166 0.00000 -0.02654 -0.02668 1.66876 A44 1.49169 0.00096 0.00000 0.03475 0.03491 1.52660 A45 1.88737 0.00074 0.00000 -0.00090 -0.00129 1.88608 A46 2.22166 -0.00010 0.00000 -0.00987 -0.01019 2.21146 A47 2.10961 -0.00045 0.00000 0.00596 0.00663 2.11624 A48 1.86053 -0.00239 0.00000 -0.00861 -0.01055 1.84998 A49 2.28885 0.00049 0.00000 0.00423 0.00373 2.29259 A50 2.13378 0.00191 0.00000 0.00493 0.00448 2.13825 A51 1.89595 -0.00113 0.00000 -0.03095 -0.03115 1.86480 A52 1.88949 -0.00095 0.00000 -0.02712 -0.02731 1.86217 A53 1.92240 0.00319 0.00000 0.00734 0.00562 1.92801 D1 0.00262 -0.00005 0.00000 -0.00135 -0.00134 0.00127 D2 2.89538 0.00012 0.00000 -0.01056 -0.01055 2.88483 D3 -2.89455 -0.00010 0.00000 0.01207 0.01207 -2.88248 D4 -0.00178 0.00008 0.00000 0.00286 0.00286 0.00108 D5 0.57284 -0.00034 0.00000 0.03115 0.03111 0.60394 D6 -2.95498 -0.00006 0.00000 0.00008 0.00007 -2.95491 D7 -1.13686 0.00023 0.00000 0.01482 0.01487 -1.12199 D8 -2.81415 -0.00035 0.00000 0.01772 0.01768 -2.79647 D9 -0.05878 -0.00007 0.00000 -0.01336 -0.01336 -0.07215 D10 1.75934 0.00022 0.00000 0.00139 0.00144 1.76078 D11 -0.57644 0.00046 0.00000 -0.02933 -0.02928 -0.60573 D12 2.95056 0.00018 0.00000 0.00627 0.00629 2.95684 D13 1.13443 -0.00013 0.00000 -0.00943 -0.00950 1.12493 D14 2.81476 0.00038 0.00000 -0.01985 -0.01979 2.79497 D15 0.05858 0.00010 0.00000 0.01575 0.01578 0.07435 D16 -1.75755 -0.00022 0.00000 0.00006 -0.00001 -1.75756 D17 0.54100 -0.00043 0.00000 0.02802 0.02792 0.56892 D18 2.71754 -0.00047 0.00000 0.03522 0.03526 2.75280 D19 -1.55329 0.00016 0.00000 0.05216 0.05209 -1.50120 D20 -2.97741 -0.00008 0.00000 -0.00593 -0.00596 -2.98337 D21 -0.80087 -0.00011 0.00000 0.00127 0.00138 -0.79948 D22 1.21149 0.00052 0.00000 0.01821 0.01821 1.22970 D23 -1.21231 -0.00055 0.00000 0.00078 0.00064 -1.21167 D24 0.96423 -0.00059 0.00000 0.00798 0.00798 0.97222 D25 2.97659 0.00005 0.00000 0.02492 0.02481 3.00140 D26 0.96681 0.00034 0.00000 -0.00799 -0.00823 0.95857 D27 -0.98420 0.00040 0.00000 0.00615 0.00626 -0.97794 D28 3.07166 0.00006 0.00000 0.00350 0.00337 3.07503 D29 3.08616 0.00013 0.00000 -0.01064 -0.01077 3.07539 D30 1.13515 0.00019 0.00000 0.00351 0.00372 1.13887 D31 -1.09217 -0.00015 0.00000 0.00085 0.00083 -1.09134 D32 -1.14439 -0.00010 0.00000 -0.01329 -0.01350 -1.15788 D33 -3.09539 -0.00004 0.00000 0.00085 0.00099 -3.09440 D34 0.96047 -0.00038 0.00000 -0.00181 -0.00190 0.95858 D35 0.00122 -0.00001 0.00000 -0.00107 -0.00109 0.00013 D36 2.17151 0.00029 0.00000 0.00333 0.00315 2.17466 D37 -2.07077 0.00042 0.00000 0.01579 0.01573 -2.05505 D38 -2.16898 -0.00027 0.00000 -0.00586 -0.00570 -2.17468 D39 0.00130 0.00003 0.00000 -0.00146 -0.00146 -0.00016 D40 2.04221 0.00016 0.00000 0.01101 0.01111 2.05332 D41 2.07312 -0.00042 0.00000 -0.01858 -0.01853 2.05459 D42 -2.03978 -0.00012 0.00000 -0.01419 -0.01429 -2.05407 D43 0.00112 0.00001 0.00000 -0.00172 -0.00171 -0.00060 D44 -0.61451 -0.00010 0.00000 -0.00419 -0.00444 -0.61895 D45 1.57794 0.00010 0.00000 -0.00392 -0.00425 1.57370 D46 -2.63391 -0.00033 0.00000 -0.00976 -0.00989 -2.64381 D47 -0.54127 0.00030 0.00000 -0.02776 -0.02768 -0.56895 D48 2.97761 -0.00003 0.00000 0.00204 0.00208 2.97970 D49 1.21005 0.00050 0.00000 -0.00373 -0.00359 1.20646 D50 -2.71882 0.00040 0.00000 -0.03338 -0.03344 -2.75225 D51 0.80006 0.00007 0.00000 -0.00358 -0.00368 0.79639 D52 -0.96749 0.00060 0.00000 -0.00935 -0.00935 -0.97685 D53 1.55169 -0.00017 0.00000 -0.04949 -0.04944 1.50224 D54 -1.21262 -0.00049 0.00000 -0.01969 -0.01968 -1.23230 D55 -2.98017 0.00004 0.00000 -0.02546 -0.02536 -3.00553 D56 -1.57416 -0.00012 0.00000 0.00742 0.00769 -1.56646 D57 0.61904 0.00008 0.00000 0.00695 0.00714 0.62617 D58 2.63909 0.00020 0.00000 0.01164 0.01174 2.65082 D59 0.98288 -0.00019 0.00000 -0.00484 -0.00494 0.97794 D60 -0.96573 -0.00031 0.00000 0.00646 0.00667 -0.95906 D61 -3.07034 0.00002 0.00000 -0.00346 -0.00340 -3.07374 D62 -1.13570 -0.00013 0.00000 -0.00260 -0.00274 -1.13844 D63 -3.08430 -0.00026 0.00000 0.00870 0.00886 -3.07544 D64 1.09427 0.00007 0.00000 -0.00122 -0.00120 1.09307 D65 3.09517 0.00012 0.00000 -0.00043 -0.00053 3.09464 D66 1.14657 -0.00001 0.00000 0.01087 0.01107 1.15763 D67 -0.95805 0.00032 0.00000 0.00095 0.00101 -0.95704 D68 -0.36814 -0.00002 0.00000 0.03423 0.03402 -0.33412 D69 0.36147 0.00011 0.00000 -0.03259 -0.03238 0.32910 D70 -1.88104 0.00101 0.00000 0.07100 0.07059 -1.81045 D71 0.06357 0.00022 0.00000 0.05913 0.05878 0.12236 D72 2.85546 0.00082 0.00000 0.04223 0.04180 2.89726 D73 1.26199 0.00010 0.00000 0.01032 0.01015 1.27214 D74 -3.07658 -0.00068 0.00000 -0.00155 -0.00166 -3.07823 D75 -0.28469 -0.00009 0.00000 -0.01845 -0.01864 -0.30333 D76 -0.10353 -0.00071 0.00000 -0.10257 -0.10285 -0.20638 D77 3.03678 0.00009 0.00000 -0.04853 -0.04905 2.98773 D78 0.00059 -0.00001 0.00000 -0.00044 -0.00047 0.00012 D79 1.81493 -0.00163 0.00000 -0.03068 -0.03098 1.78395 D80 -1.70797 -0.00114 0.00000 -0.04250 -0.04243 -1.75040 D81 -1.81628 0.00174 0.00000 0.03349 0.03377 -1.78251 D82 -0.00194 0.00011 0.00000 0.00325 0.00326 0.00132 D83 2.75835 0.00060 0.00000 -0.00858 -0.00819 2.75016 D84 1.70343 0.00119 0.00000 0.04721 0.04710 1.75053 D85 -2.76542 -0.00043 0.00000 0.01697 0.01659 -2.74883 D86 -0.00513 0.00006 0.00000 0.00515 0.00514 0.00001 D87 0.68350 -0.00010 0.00000 -0.01617 -0.01577 0.66773 D88 2.34974 -0.00142 0.00000 -0.02748 -0.02687 2.32288 D89 -1.21295 -0.00060 0.00000 -0.04520 -0.04455 -1.25750 D90 1.88044 -0.00101 0.00000 -0.07512 -0.07475 1.80570 D91 -1.26895 0.00016 0.00000 0.00732 0.00744 -1.26150 D92 -0.06039 -0.00041 0.00000 -0.06448 -0.06411 -0.12451 D93 3.07340 0.00076 0.00000 0.01796 0.01808 3.09148 D94 -2.84983 -0.00093 0.00000 -0.04957 -0.04916 -2.89899 D95 0.28397 0.00024 0.00000 0.03287 0.03303 0.31700 D96 -0.67930 0.00001 0.00000 0.01528 0.01494 -0.66435 D97 1.21810 0.00059 0.00000 0.04081 0.04022 1.25831 D98 -2.34816 0.00138 0.00000 0.02572 0.02522 -2.32294 D99 0.10243 0.00077 0.00000 0.10447 0.10469 0.20712 D100 -3.03222 -0.00026 0.00000 0.03105 0.03154 -3.00068 Item Value Threshold Converged? Maximum Force 0.003192 0.000450 NO RMS Force 0.000809 0.000300 NO Maximum Displacement 0.177460 0.001800 NO RMS Displacement 0.024992 0.001200 NO Predicted change in Energy=-5.666709D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.834226 -0.701104 1.446778 2 6 0 0.839181 0.695994 1.443521 3 6 0 1.276297 1.352543 0.322405 4 6 0 2.402305 0.769507 -0.515621 5 6 0 2.397596 -0.792505 -0.511492 6 6 0 1.268042 -1.364920 0.329398 7 1 0 1.123045 2.414278 0.246964 8 1 0 2.367287 1.162925 -1.524311 9 1 0 2.360031 -1.190346 -1.518145 10 1 0 1.106230 -2.425460 0.256866 11 1 0 0.282464 -1.227598 2.202945 12 1 0 0.291852 1.229272 2.198004 13 1 0 3.325932 -1.135978 -0.065535 14 1 0 3.332582 1.109022 -0.070846 15 6 0 -1.435536 1.152829 -0.254690 16 6 0 -0.297598 0.686698 -1.084022 17 6 0 -0.306150 -0.681973 -1.084607 18 6 0 -1.450812 -1.135127 -0.257263 19 1 0 0.153570 1.319575 -1.811728 20 1 0 0.136707 -1.320916 -1.812251 21 8 0 -1.975054 0.011832 0.333690 22 8 0 -1.865545 -2.225641 -0.017404 23 8 0 -1.843776 2.247407 -0.022536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397111 0.000000 3 C 2.382669 1.370777 0.000000 4 C 2.910769 2.507388 1.519905 0.000000 5 C 2.507449 2.909701 2.560064 1.562025 0.000000 6 C 1.370177 2.381713 2.717485 2.560544 1.520081 7 H 3.350907 2.113014 1.075388 2.218854 3.533156 8 H 3.827826 3.370632 2.153270 1.083264 2.202369 9 H 3.370193 3.826581 3.320902 2.201787 1.083069 10 H 2.112647 3.350065 3.782397 3.533321 2.219130 11 H 1.073977 2.141697 3.343840 3.984063 3.468610 12 H 2.141229 1.073871 2.121839 3.468307 3.982851 13 H 2.946999 3.437630 3.247189 2.164841 1.085661 14 H 3.438244 2.946345 2.107666 1.085592 2.164295 15 C 3.388788 2.875232 2.779742 3.865753 4.306178 16 C 3.100318 2.771430 2.213263 2.760329 3.127284 17 C 2.776461 3.098710 2.936508 3.125103 2.766030 18 C 2.883319 3.389651 3.736528 4.305913 3.871984 19 H 3.894136 3.384606 2.411664 2.653164 3.344719 20 H 3.389980 3.893770 3.605940 3.344257 2.661355 21 O 3.104722 3.101567 3.516947 4.522905 4.525633 22 O 3.428820 4.240966 4.773892 5.237717 4.524640 23 O 4.245504 3.428478 3.264142 4.522889 5.241124 6 7 8 9 10 6 C 0.000000 7 H 3.782877 0.000000 8 H 3.321833 2.500287 0.000000 9 H 2.153214 4.199888 2.353291 0.000000 10 H 1.075262 4.839777 4.199924 2.499637 0.000000 11 H 2.121415 4.218496 4.894234 4.261946 2.429133 12 H 3.342823 2.429337 4.262330 4.893023 4.217617 13 H 2.107912 4.189831 2.886518 1.745277 2.587234 14 H 3.246984 2.585875 1.745641 2.885762 4.190059 15 C 3.740261 2.896420 4.009177 4.636067 4.418870 16 C 2.942469 2.602745 2.742674 3.282492 3.668002 17 C 2.223490 3.660936 3.277843 2.748622 2.614214 18 C 2.790904 4.413305 4.632962 4.014399 2.909940 19 H 3.610122 2.525167 2.237786 3.354753 4.383141 20 H 2.422502 4.377774 3.350800 2.246490 2.537959 21 O 3.523228 3.921414 4.861389 4.864924 3.929454 22 O 3.268101 5.525433 5.627612 4.602125 2.991087 23 O 4.780813 2.983706 4.600487 5.632672 5.533199 11 12 13 14 15 11 H 0.000000 12 H 2.456893 0.000000 13 H 3.796985 4.463592 0.000000 14 H 4.464655 3.795810 2.245016 0.000000 15 C 3.828568 3.000903 5.286397 4.771862 0.000000 16 C 3.847747 3.378392 4.182037 3.792505 1.483230 17 C 3.384106 3.845256 3.799559 4.180400 2.308846 18 C 3.010883 3.828262 4.780590 5.286947 2.288009 19 H 4.756291 4.013131 4.375249 3.630581 2.231015 20 H 4.018924 4.754962 3.640930 4.376152 3.319240 21 O 3.182246 3.177528 5.438501 5.434931 1.392532 22 O 3.246534 4.636682 5.304820 6.176031 3.413982 23 O 4.642125 3.244734 6.178594 5.300277 1.191074 16 17 18 19 20 16 C 0.000000 17 C 1.368698 0.000000 18 C 2.309216 1.483272 0.000000 19 H 1.064726 2.178587 3.319031 0.000000 20 H 2.179324 1.064817 2.229960 2.640545 0.000000 21 O 2.297653 2.297427 1.392685 3.293031 3.292539 22 O 3.475320 2.439989 1.191116 4.457015 2.837079 23 O 2.439924 3.474702 3.413364 2.837512 4.456268 21 22 23 21 O 0.000000 22 O 2.267498 0.000000 23 O 2.267582 4.473104 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.832304 -0.699350 1.441863 2 6 0 0.827961 0.697754 1.441197 3 6 0 1.247891 1.359234 0.316417 4 6 0 2.368099 0.785224 -0.535497 5 6 0 2.373790 -0.776790 -0.534275 6 6 0 1.257728 -1.358232 0.318353 7 1 0 1.086754 2.420062 0.244740 8 1 0 2.318963 1.180235 -1.542975 9 1 0 2.327376 -1.173040 -1.541187 10 1 0 1.102131 -2.419691 0.245660 11 1 0 0.292711 -1.230876 2.203273 12 1 0 0.285757 1.226007 2.202881 13 1 0 3.309412 -1.114894 -0.099585 14 1 0 3.301122 1.130107 -0.100716 15 6 0 -1.468970 1.142543 -0.230097 16 6 0 -0.337508 0.685499 -1.073232 17 6 0 -0.336995 -0.683196 -1.076314 18 6 0 -1.469109 -1.145456 -0.236832 19 1 0 0.101120 1.322684 -1.804834 20 1 0 0.101753 -1.317855 -1.810169 21 8 0 -1.994162 -0.003085 0.362233 22 8 0 -1.873840 -2.239138 0.005673 23 8 0 -1.881779 2.233958 0.008771 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2372722 0.8928766 0.6724208 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6178132912 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.93D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\Regio\DW_ENDORTS_OPT21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.000685 0.003908 -0.001094 Ang= -0.47 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.609610900 A.U. after 14 cycles NFock= 14 Conv=0.40D-08 -V/T= 2.0019 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 -0.001709083 0.001479339 0.000890231 2 6 -0.001542894 -0.001279239 0.001008190 3 6 0.000811552 0.001218554 -0.000361395 4 6 -0.000193821 -0.000326315 0.001245239 5 6 -0.000455612 0.000262185 0.001112734 6 6 0.000634166 -0.001183193 -0.000942398 7 1 -0.000019654 -0.000936059 -0.000245166 8 1 0.000868982 -0.000786187 0.001092057 9 1 0.000814553 0.000675855 0.000977921 10 1 -0.000070415 0.000889221 -0.000336297 11 1 0.000955639 0.000831743 -0.000714812 12 1 0.000912187 -0.000723669 -0.000667816 13 1 -0.000538589 -0.000609830 -0.000996183 14 1 -0.000494502 0.000682325 -0.001044256 15 6 0.006662552 0.001961860 0.004751901 16 6 -0.000310141 0.002268285 -0.000623967 17 6 -0.000819258 -0.002694855 -0.001171265 18 6 0.008661922 -0.002243943 0.006771700 19 1 -0.002818268 0.000490212 -0.001029518 20 1 -0.002510146 -0.000290283 -0.000905106 21 8 -0.004658718 0.000189550 -0.004703141 22 8 -0.002447655 -0.000756410 -0.002447868 23 8 -0.001732796 0.000880855 -0.001660785 ------------------------------------------------------------------- Cartesian Forces: Max 0.008661922 RMS 0.002167088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002675892 RMS 0.000716479 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03930 0.00074 0.00736 0.00970 0.01368 Eigenvalues --- 0.01555 0.01703 0.02189 0.02443 0.02619 Eigenvalues --- 0.03027 0.03059 0.03287 0.03430 0.03511 Eigenvalues --- 0.03791 0.03970 0.04241 0.04915 0.05233 Eigenvalues --- 0.05263 0.05519 0.06118 0.06537 0.06746 Eigenvalues --- 0.07228 0.07779 0.08273 0.08770 0.09407 Eigenvalues --- 0.09727 0.11081 0.11434 0.14002 0.15292 Eigenvalues --- 0.15594 0.17266 0.21401 0.24942 0.25068 Eigenvalues --- 0.26219 0.26278 0.29433 0.29448 0.29903 Eigenvalues --- 0.30880 0.30906 0.31276 0.32438 0.33082 Eigenvalues --- 0.33370 0.33408 0.33511 0.33578 0.34522 Eigenvalues --- 0.35937 0.37277 0.42758 0.44203 0.45111 Eigenvalues --- 0.51635 0.95398 0.95550 Eigenvectors required to have negative eigenvalues: R8 R16 D5 D11 D47 1 -0.54405 -0.51790 0.16186 -0.15012 -0.14639 D17 D19 D53 D18 D50 1 0.14519 0.14248 -0.14200 0.13304 -0.12983 RFO step: Lambda0=2.652417594D-05 Lambda=-2.98472679D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.855 Iteration 1 RMS(Cart)= 0.03023484 RMS(Int)= 0.00226111 Iteration 2 RMS(Cart)= 0.00212123 RMS(Int)= 0.00110218 Iteration 3 RMS(Cart)= 0.00001057 RMS(Int)= 0.00110215 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00110215 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64016 -0.00120 0.00000 0.00429 0.00459 2.64474 R2 2.58926 0.00103 0.00000 -0.00369 -0.00356 2.58570 R3 2.02952 -0.00140 0.00000 -0.00342 -0.00342 2.02610 R4 2.59039 0.00075 0.00000 -0.00300 -0.00285 2.58754 R5 2.02932 -0.00129 0.00000 -0.00321 -0.00321 2.02611 R6 2.87220 -0.00087 0.00000 0.00079 -0.00041 2.87179 R7 2.03219 -0.00090 0.00000 -0.00205 -0.00205 2.03014 R8 4.18246 -0.00045 0.00000 0.04048 0.04040 4.22286 R9 2.95180 -0.00004 0.00000 0.01176 0.01196 2.96376 R10 2.04707 -0.00078 0.00000 -0.00410 -0.00421 2.04286 R11 2.05147 -0.00064 0.00000 -0.00099 -0.00099 2.05048 R12 2.87254 -0.00097 0.00000 -0.00005 -0.00094 2.87160 R13 2.04670 -0.00071 0.00000 -0.00351 -0.00357 2.04313 R14 2.05160 -0.00068 0.00000 -0.00093 -0.00093 2.05067 R15 2.03195 -0.00084 0.00000 -0.00212 -0.00212 2.02983 R16 4.20179 -0.00097 0.00000 0.05299 0.05295 4.25474 R17 4.22880 0.00090 0.00000 0.17890 0.17958 4.40838 R18 4.24525 0.00068 0.00000 0.16972 0.17034 4.41559 R19 2.80290 -0.00141 0.00000 -0.00461 -0.00492 2.79798 R20 2.63150 0.00154 0.00000 0.00716 0.00704 2.63855 R21 2.25080 0.00108 0.00000 0.00503 0.00503 2.25583 R22 2.58646 0.00268 0.00000 0.00590 0.00532 2.59179 R23 2.01204 -0.00032 0.00000 -0.00182 -0.00173 2.01031 R24 2.80298 -0.00157 0.00000 -0.00632 -0.00606 2.79692 R25 2.01221 -0.00040 0.00000 -0.00221 -0.00215 2.01007 R26 2.63179 0.00171 0.00000 0.00874 0.00900 2.64079 R27 2.25088 0.00105 0.00000 0.00498 0.00498 2.25586 A1 2.07310 0.00024 0.00000 0.00135 0.00109 2.07419 A2 2.08712 -0.00030 0.00000 -0.00507 -0.00493 2.08219 A3 2.09363 0.00012 0.00000 0.00169 0.00178 2.09541 A4 2.07373 0.00006 0.00000 0.00050 0.00027 2.07399 A5 2.08650 -0.00016 0.00000 -0.00466 -0.00452 2.08197 A6 2.09358 0.00014 0.00000 0.00262 0.00272 2.09630 A7 2.09839 -0.00027 0.00000 -0.00699 -0.00669 2.09170 A8 2.07695 0.00024 0.00000 0.00278 0.00286 2.07980 A9 1.72021 0.00000 0.00000 0.00849 0.00855 1.72876 A10 2.03267 0.00011 0.00000 -0.00248 -0.00297 2.02970 A11 1.63189 0.00007 0.00000 0.00887 0.00866 1.64055 A12 1.72248 -0.00027 0.00000 -0.00142 -0.00133 1.72115 A13 1.96049 0.00025 0.00000 -0.00115 -0.00113 1.95936 A14 1.92852 0.00003 0.00000 -0.00041 -0.00172 1.92680 A15 1.86396 -0.00003 0.00000 -0.00953 -0.00942 1.85454 A16 1.94501 -0.00024 0.00000 0.01852 0.01950 1.96451 A17 1.89046 0.00026 0.00000 -0.01265 -0.01282 1.87764 A18 1.87090 -0.00028 0.00000 0.00385 0.00396 1.87486 A19 1.96088 0.00016 0.00000 -0.00141 -0.00146 1.95943 A20 1.94440 -0.00011 0.00000 0.01963 0.02050 1.96490 A21 1.89112 0.00018 0.00000 -0.01262 -0.01280 1.87833 A22 1.92843 0.00001 0.00000 -0.00031 -0.00146 1.92697 A23 1.86402 0.00005 0.00000 -0.00952 -0.00938 1.85463 A24 1.87050 -0.00030 0.00000 0.00277 0.00288 1.87338 A25 2.09897 -0.00036 0.00000 -0.00555 -0.00527 2.09370 A26 2.07739 0.00032 0.00000 0.00352 0.00364 2.08104 A27 1.71696 -0.00002 0.00000 0.00517 0.00522 1.72218 A28 2.03300 0.00012 0.00000 -0.00087 -0.00126 2.03174 A29 1.62947 0.00019 0.00000 0.00658 0.00638 1.63585 A30 1.72491 -0.00038 0.00000 -0.00497 -0.00492 1.72000 A31 1.74873 0.00036 0.00000 -0.00086 -0.00141 1.74733 A32 1.74910 0.00026 0.00000 -0.00096 -0.00138 1.74772 A33 1.85042 -0.00082 0.00000 -0.02015 -0.02244 1.82797 A34 2.29261 0.00043 0.00000 0.00645 0.00174 2.29436 A35 2.13867 0.00053 0.00000 0.02210 0.01717 2.15584 A36 1.66666 -0.00041 0.00000 -0.04537 -0.04647 1.62020 A37 1.88131 -0.00027 0.00000 -0.00272 -0.00265 1.87867 A38 1.52494 0.00071 0.00000 0.06036 0.06125 1.58619 A39 1.88568 0.00053 0.00000 0.00829 0.00918 1.89486 A40 2.11817 -0.00059 0.00000 0.00254 0.00335 2.12152 A41 2.21024 -0.00002 0.00000 -0.01903 -0.02079 2.18944 A42 1.87806 -0.00020 0.00000 -0.00456 -0.00457 1.87349 A43 1.66876 -0.00058 0.00000 -0.05097 -0.05205 1.61671 A44 1.52660 0.00066 0.00000 0.05208 0.05290 1.57950 A45 1.88608 0.00047 0.00000 0.00945 0.01047 1.89655 A46 2.21146 -0.00005 0.00000 -0.01804 -0.01958 2.19189 A47 2.11624 -0.00045 0.00000 0.00687 0.00761 2.12385 A48 1.84998 -0.00074 0.00000 -0.01985 -0.02259 1.82739 A49 2.29259 0.00055 0.00000 0.00957 0.00307 2.29565 A50 2.13825 0.00042 0.00000 0.02255 0.01584 2.15409 A51 1.86480 -0.00110 0.00000 -0.05350 -0.05461 1.81020 A52 1.86217 -0.00099 0.00000 -0.04720 -0.04815 1.81402 A53 1.92801 0.00118 0.00000 0.02446 0.02748 1.95550 D1 0.00127 0.00002 0.00000 0.00029 0.00027 0.00154 D2 2.88483 0.00026 0.00000 -0.00595 -0.00585 2.87898 D3 -2.88248 -0.00028 0.00000 0.00879 0.00866 -2.87382 D4 0.00108 -0.00004 0.00000 0.00255 0.00254 0.00362 D5 0.60394 -0.00017 0.00000 0.01126 0.01106 0.61500 D6 -2.95491 0.00007 0.00000 0.00329 0.00311 -2.95180 D7 -1.12199 -0.00030 0.00000 0.00164 0.00162 -1.12037 D8 -2.79647 0.00006 0.00000 0.00171 0.00158 -2.79489 D9 -0.07215 0.00030 0.00000 -0.00626 -0.00636 -0.07850 D10 1.76078 -0.00007 0.00000 -0.00791 -0.00785 1.75293 D11 -0.60573 0.00014 0.00000 -0.01356 -0.01335 -0.61908 D12 2.95684 -0.00009 0.00000 0.00480 0.00502 2.96186 D13 1.12493 0.00016 0.00000 0.00043 0.00042 1.12535 D14 2.79497 -0.00005 0.00000 -0.00619 -0.00609 2.78888 D15 0.07435 -0.00028 0.00000 0.01216 0.01228 0.08663 D16 -1.75756 -0.00004 0.00000 0.00779 0.00769 -1.74987 D17 0.56892 -0.00011 0.00000 0.01409 0.01397 0.58289 D18 2.75280 -0.00021 0.00000 0.03725 0.03750 2.79030 D19 -1.50120 -0.00055 0.00000 0.03622 0.03602 -1.46518 D20 -2.98337 0.00015 0.00000 -0.00256 -0.00250 -2.98587 D21 -0.79948 0.00005 0.00000 0.02060 0.02103 -0.77845 D22 1.22970 -0.00029 0.00000 0.01957 0.01955 1.24925 D23 -1.21167 -0.00010 0.00000 0.00005 0.00000 -1.21167 D24 0.97222 -0.00020 0.00000 0.02321 0.02353 0.99575 D25 3.00140 -0.00053 0.00000 0.02217 0.02205 3.02345 D26 0.95857 0.00039 0.00000 -0.00403 -0.00305 0.95552 D27 -0.97794 0.00004 0.00000 0.00494 0.00482 -0.97313 D28 3.07503 -0.00015 0.00000 0.00342 0.00373 3.07876 D29 3.07539 0.00013 0.00000 -0.00791 -0.00655 3.06884 D30 1.13887 -0.00023 0.00000 0.00106 0.00132 1.14019 D31 -1.09134 -0.00041 0.00000 -0.00047 0.00023 -1.09111 D32 -1.15788 0.00021 0.00000 -0.00885 -0.00801 -1.16590 D33 -3.09440 -0.00014 0.00000 0.00012 -0.00014 -3.09454 D34 0.95858 -0.00033 0.00000 -0.00140 -0.00124 0.95734 D35 0.00013 0.00002 0.00000 -0.00403 -0.00405 -0.00392 D36 2.17466 0.00008 0.00000 0.00961 0.00892 2.18358 D37 -2.05505 -0.00024 0.00000 0.01660 0.01631 -2.03874 D38 -2.17468 -0.00002 0.00000 -0.01688 -0.01614 -2.19082 D39 -0.00016 0.00003 0.00000 -0.00324 -0.00317 -0.00332 D40 2.05332 -0.00029 0.00000 0.00375 0.00422 2.05754 D41 2.05459 0.00029 0.00000 -0.02451 -0.02426 2.03033 D42 -2.05407 0.00035 0.00000 -0.01087 -0.01129 -2.06536 D43 -0.00060 0.00002 0.00000 -0.00388 -0.00389 -0.00449 D44 -0.61895 0.00012 0.00000 -0.03603 -0.03655 -0.65550 D45 1.57370 0.00029 0.00000 -0.02410 -0.02466 1.54903 D46 -2.64381 0.00030 0.00000 -0.02666 -0.02668 -2.67049 D47 -0.56895 0.00018 0.00000 -0.00755 -0.00741 -0.57636 D48 2.97970 -0.00010 0.00000 -0.00082 -0.00085 2.97884 D49 1.20646 0.00021 0.00000 0.00151 0.00158 1.20804 D50 -2.75225 0.00020 0.00000 -0.03205 -0.03221 -2.78447 D51 0.79639 -0.00009 0.00000 -0.02532 -0.02566 0.77073 D52 -0.97685 0.00022 0.00000 -0.02299 -0.02322 -1.00007 D53 1.50224 0.00052 0.00000 -0.02979 -0.02961 1.47263 D54 -1.23230 0.00024 0.00000 -0.02307 -0.02305 -1.25535 D55 -3.00553 0.00055 0.00000 -0.02074 -0.02062 -3.02615 D56 -1.56646 -0.00037 0.00000 0.02337 0.02378 -1.54268 D57 0.62617 -0.00023 0.00000 0.03584 0.03619 0.66237 D58 2.65082 -0.00034 0.00000 0.02592 0.02590 2.67672 D59 0.97794 -0.00011 0.00000 -0.00088 -0.00053 0.97742 D60 -0.95906 -0.00036 0.00000 0.00925 0.00815 -0.95091 D61 -3.07374 0.00004 0.00000 -0.00185 -0.00217 -3.07591 D62 -1.13844 0.00022 0.00000 0.00261 0.00267 -1.13577 D63 -3.07544 -0.00003 0.00000 0.01274 0.01134 -3.06410 D64 1.09307 0.00037 0.00000 0.00164 0.00102 1.09409 D65 3.09464 0.00011 0.00000 0.00288 0.00338 3.09801 D66 1.15763 -0.00013 0.00000 0.01301 0.01205 1.16969 D67 -0.95704 0.00026 0.00000 0.00191 0.00173 -0.95531 D68 -0.33412 -0.00001 0.00000 0.07229 0.07164 -0.26249 D69 0.32910 0.00003 0.00000 -0.06459 -0.06415 0.26495 D70 -1.81045 -0.00108 0.00000 0.01933 0.01933 -1.79112 D71 0.12236 -0.00141 0.00000 0.00083 0.00069 0.12305 D72 2.89726 -0.00160 0.00000 -0.02418 -0.02446 2.87280 D73 1.27214 0.00161 0.00000 0.18611 0.18573 1.45787 D74 -3.07823 0.00128 0.00000 0.16760 0.16709 -2.91114 D75 -0.30333 0.00109 0.00000 0.14259 0.14193 -0.16140 D76 -0.20638 0.00250 0.00000 0.00560 0.00542 -0.20096 D77 2.98773 0.00010 0.00000 -0.14239 -0.14361 2.84413 D78 0.00012 -0.00004 0.00000 -0.00256 -0.00267 -0.00255 D79 1.78395 -0.00058 0.00000 -0.05794 -0.05883 1.72512 D80 -1.75040 -0.00073 0.00000 -0.05978 -0.05983 -1.81023 D81 -1.78251 0.00032 0.00000 0.04625 0.04698 -1.73553 D82 0.00132 -0.00022 0.00000 -0.00912 -0.00918 -0.00786 D83 2.75016 -0.00037 0.00000 -0.01097 -0.01018 2.73998 D84 1.75053 0.00067 0.00000 0.06664 0.06647 1.81700 D85 -2.74883 0.00012 0.00000 0.01127 0.01031 -2.73852 D86 0.00001 -0.00002 0.00000 0.00943 0.00931 0.00932 D87 0.66773 -0.00020 0.00000 -0.04783 -0.04599 0.62174 D88 2.32288 -0.00026 0.00000 -0.06426 -0.06288 2.26000 D89 -1.25750 -0.00040 0.00000 -0.08691 -0.08457 -1.34207 D90 1.80570 0.00146 0.00000 -0.00811 -0.00832 1.79738 D91 -1.26150 -0.00199 0.00000 -0.20121 -0.20079 -1.46229 D92 -0.12451 0.00179 0.00000 0.01429 0.01427 -0.11024 D93 3.09148 -0.00166 0.00000 -0.17881 -0.17820 2.91327 D94 -2.89899 0.00183 0.00000 0.02278 0.02259 -2.87640 D95 0.31700 -0.00162 0.00000 -0.17032 -0.16989 0.14711 D96 -0.66435 0.00018 0.00000 0.04356 0.04207 -0.62229 D97 1.25831 0.00043 0.00000 0.07420 0.07221 1.33052 D98 -2.32294 0.00046 0.00000 0.07160 0.07052 -2.25243 D99 0.20712 -0.00262 0.00000 -0.01099 -0.01078 0.19633 D100 -3.00068 0.00046 0.00000 0.16041 0.16128 -2.83940 Item Value Threshold Converged? Maximum Force 0.002676 0.000450 NO RMS Force 0.000716 0.000300 NO Maximum Displacement 0.133789 0.001800 NO RMS Displacement 0.030135 0.001200 NO Predicted change in Energy=-2.031062D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.847362 -0.703855 1.448487 2 6 0 0.849751 0.695676 1.445115 3 6 0 1.276165 1.352545 0.321911 4 6 0 2.408821 0.772877 -0.509069 5 6 0 2.404990 -0.795473 -0.506893 6 6 0 1.272895 -1.367351 0.330039 7 1 0 1.125964 2.413672 0.247247 8 1 0 2.393146 1.186240 -1.507830 9 1 0 2.383971 -1.211955 -1.504415 10 1 0 1.111349 -2.426633 0.255186 11 1 0 0.295473 -1.225807 2.205142 12 1 0 0.302324 1.222946 2.201330 13 1 0 3.326281 -1.125563 -0.038005 14 1 0 3.329717 1.099031 -0.036899 15 6 0 -1.404602 1.168206 -0.218609 16 6 0 -0.315329 0.688390 -1.099241 17 6 0 -0.326172 -0.683081 -1.099669 18 6 0 -1.414937 -1.148417 -0.211613 19 1 0 0.091084 1.302375 -1.867060 20 1 0 0.076847 -1.305029 -1.862674 21 8 0 -1.904256 0.014642 0.388987 22 8 0 -1.916262 -2.222491 -0.069928 23 8 0 -1.891710 2.249364 -0.081418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399537 0.000000 3 C 2.383658 1.369267 0.000000 4 C 2.907046 2.501098 1.519688 0.000000 5 C 2.501622 2.907341 2.564204 1.568356 0.000000 6 C 1.368295 2.382966 2.719910 2.564177 1.519585 7 H 3.352547 2.112508 1.074302 2.215839 3.535992 8 H 3.834283 3.367879 2.150176 1.081036 2.220181 9 H 3.367338 3.833095 3.337568 2.220561 1.081180 10 H 2.112256 3.351594 3.783359 3.536154 2.216970 11 H 1.072167 2.139384 3.340092 3.978431 3.462713 12 H 2.139252 1.072171 2.120702 3.462102 3.978654 13 H 2.921051 3.413175 3.236284 2.160488 1.085169 14 H 3.408645 2.917069 2.100022 1.085067 2.159898 15 C 3.369742 2.841367 2.740922 3.844846 4.295595 16 C 3.127477 2.798430 2.234642 2.788625 3.154815 17 C 2.805479 3.124050 2.955020 3.154173 2.797009 18 C 2.841050 3.357713 3.712343 4.289636 3.847545 19 H 3.948388 3.451689 2.489684 2.737958 3.406638 20 H 3.452375 3.942292 3.643278 3.404121 2.741905 21 O 3.034828 3.027171 3.451023 4.470353 4.475320 22 O 3.499922 4.296729 4.808951 5.279338 4.571711 23 O 4.308668 3.501407 3.316985 4.566997 5.283341 6 7 8 9 10 6 C 0.000000 7 H 3.784782 0.000000 8 H 3.339693 2.488500 0.000000 9 H 2.150316 4.218539 2.398215 0.000000 10 H 1.074141 4.840333 4.219489 2.488213 0.000000 11 H 2.119292 4.215314 4.899425 4.257092 2.431043 12 H 3.339667 2.432006 4.258022 4.898422 4.214431 13 H 2.100074 4.177193 2.894056 1.745214 2.585473 14 H 3.232367 2.581772 1.745970 2.896324 4.175737 15 C 3.728143 2.858666 4.010649 4.655292 4.413316 16 C 2.965024 2.620487 2.783996 3.325912 3.684189 17 C 2.251512 3.675970 3.325003 2.790770 2.634781 18 C 2.750593 4.399456 4.651053 4.013362 2.869469 19 H 3.653951 2.603123 2.332815 3.422090 4.410258 20 H 2.498481 4.402402 3.420172 2.336628 2.610272 21 O 3.465209 3.867514 4.841304 4.845452 3.882216 22 O 3.325953 5.554255 5.679613 4.644452 3.051851 23 O 4.823344 3.039963 4.639491 5.682173 5.567460 11 12 13 14 15 11 H 0.000000 12 H 2.448765 0.000000 13 H 3.771943 4.435587 0.000000 14 H 4.431507 3.766979 2.224596 0.000000 15 C 3.807377 2.961874 5.260727 4.738310 0.000000 16 C 3.867321 3.400149 4.204518 3.818842 1.480626 17 C 3.406284 3.863229 3.829273 4.203680 2.316580 18 C 2.961789 3.794027 4.744451 5.252932 2.316657 19 H 4.797531 4.074644 4.439237 3.725532 2.229903 20 H 4.074457 4.791412 3.731012 4.437806 3.318814 21 O 3.110617 3.100578 5.370374 5.362066 1.396258 22 O 3.325822 4.685272 5.356167 6.209178 3.432307 23 O 4.699887 3.328402 6.214455 5.346826 1.193733 16 17 18 19 20 16 C 0.000000 17 C 1.371514 0.000000 18 C 2.317516 1.480064 0.000000 19 H 1.063812 2.169108 3.318883 0.000000 20 H 2.170334 1.063682 2.230683 2.607447 0.000000 21 O 2.278914 2.278874 1.397448 3.275574 3.276626 22 O 3.477887 2.441012 1.193749 4.436643 2.833401 23 O 2.440816 3.476633 3.433538 2.831391 4.436417 21 22 23 21 O 0.000000 22 O 2.283750 0.000000 23 O 2.283729 4.471938 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.856750 -0.703478 1.435951 2 6 0 0.846287 0.696018 1.438324 3 6 0 1.245035 1.361232 0.309881 4 6 0 2.366773 0.795322 -0.545045 5 6 0 2.377314 -0.772993 -0.549286 6 6 0 1.266771 -1.358589 0.306817 7 1 0 1.083740 2.421218 0.242501 8 1 0 2.328146 1.212476 -1.541604 9 1 0 2.340949 -1.185696 -1.547937 10 1 0 1.113501 -2.419010 0.230691 11 1 0 0.324284 -1.233486 2.200878 12 1 0 0.308689 1.215222 2.207067 13 1 0 3.310416 -1.096436 -0.099511 14 1 0 3.293549 1.128073 -0.089266 15 6 0 -1.443821 1.154344 -0.179918 16 6 0 -0.367321 0.688077 -1.083243 17 6 0 -0.365640 -0.683423 -1.089138 18 6 0 -1.432854 -1.162285 -0.182311 19 1 0 0.018645 1.308818 -1.856163 20 1 0 0.028317 -1.298603 -1.862294 21 8 0 -1.921156 -0.006172 0.432364 22 8 0 -1.921533 -2.241486 -0.035489 23 8 0 -1.938062 2.230417 -0.028944 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2305541 0.8886878 0.6703385 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.4052531134 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.86D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\Regio\DW_ENDORTS_OPT21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.000798 -0.004137 -0.001120 Ang= -0.50 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.607271352 A.U. after 15 cycles NFock= 15 Conv=0.56D-08 -V/T= 2.0020 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 -0.002935025 0.001142717 -0.001422793 2 6 -0.002453973 -0.000844979 -0.001365316 3 6 0.004408012 0.001185924 0.001532674 4 6 -0.001302720 -0.002752022 0.002309828 5 6 -0.001341933 0.002457092 0.002159219 6 6 0.003879675 -0.000948163 0.000560826 7 1 -0.000499407 -0.000118260 -0.000387797 8 1 0.000798583 -0.002138860 -0.000903906 9 1 0.000683209 0.002182373 -0.000828203 10 1 -0.000258713 0.000025220 -0.000292168 11 1 0.000481434 -0.000063052 0.000533707 12 1 0.000406607 0.000110152 0.000388684 13 1 0.000046258 -0.001338452 -0.001703060 14 1 0.000076808 0.001431378 -0.001793132 15 6 -0.006358938 -0.007045982 -0.015658674 16 6 0.002806682 -0.003934675 0.002745857 17 6 0.004018462 0.003327948 0.003629274 18 6 -0.007294115 0.007606551 -0.017009036 19 1 0.000123770 0.002361647 0.000336550 20 1 -0.000070212 -0.002324094 0.000279173 21 8 -0.006634381 -0.000055539 0.011830077 22 8 0.005938956 0.004200008 0.007698059 23 8 0.005480958 -0.004466934 0.007360158 ------------------------------------------------------------------- Cartesian Forces: Max 0.017009036 RMS 0.004388498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009496818 RMS 0.001765971 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03966 0.00729 0.00808 0.01014 0.01364 Eigenvalues --- 0.01572 0.01780 0.02192 0.02457 0.02680 Eigenvalues --- 0.03087 0.03191 0.03392 0.03510 0.03795 Eigenvalues --- 0.03946 0.04086 0.04856 0.04876 0.05243 Eigenvalues --- 0.05294 0.05569 0.06085 0.06468 0.06730 Eigenvalues --- 0.07082 0.07784 0.08331 0.08648 0.09453 Eigenvalues --- 0.09750 0.11045 0.11425 0.13890 0.15249 Eigenvalues --- 0.15573 0.17347 0.21717 0.24794 0.25200 Eigenvalues --- 0.26411 0.26607 0.29577 0.29664 0.29944 Eigenvalues --- 0.30880 0.30904 0.31331 0.32412 0.33306 Eigenvalues --- 0.33402 0.33427 0.33552 0.33579 0.34574 Eigenvalues --- 0.36057 0.37331 0.42844 0.44446 0.45119 Eigenvalues --- 0.51639 0.95550 0.95587 Eigenvectors required to have negative eigenvalues: R8 R16 D5 D11 D47 1 0.54645 0.52225 -0.15915 0.14696 0.14386 D17 D53 D19 D18 D50 1 -0.14175 0.13778 -0.13742 -0.12830 0.12592 RFO step: Lambda0=5.169042671D-05 Lambda=-4.92095024D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01835776 RMS(Int)= 0.00083563 Iteration 2 RMS(Cart)= 0.00080416 RMS(Int)= 0.00037736 Iteration 3 RMS(Cart)= 0.00000147 RMS(Int)= 0.00037736 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037736 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64474 -0.00165 0.00000 -0.00529 -0.00520 2.63954 R2 2.58570 -0.00018 0.00000 0.00335 0.00339 2.58910 R3 2.02610 0.00016 0.00000 -0.00058 -0.00058 2.02552 R4 2.58754 -0.00066 0.00000 0.00202 0.00208 2.58962 R5 2.02611 0.00012 0.00000 -0.00058 -0.00058 2.02553 R6 2.87179 -0.00011 0.00000 -0.00118 -0.00147 2.87033 R7 2.03014 -0.00002 0.00000 -0.00071 -0.00071 2.02943 R8 4.22286 0.00128 0.00000 -0.02201 -0.02206 4.20080 R9 2.96376 -0.00200 0.00000 -0.01087 -0.01086 2.95290 R10 2.04286 -0.00023 0.00000 0.00049 0.00050 2.04337 R11 2.05048 -0.00028 0.00000 -0.00133 -0.00133 2.04915 R12 2.87160 -0.00030 0.00000 -0.00130 -0.00153 2.87007 R13 2.04313 -0.00032 0.00000 0.00024 0.00026 2.04339 R14 2.05067 -0.00029 0.00000 -0.00147 -0.00147 2.04921 R15 2.02983 0.00003 0.00000 -0.00051 -0.00051 2.02933 R16 4.25474 0.00086 0.00000 -0.03427 -0.03431 4.22043 R17 4.40838 -0.00008 0.00000 -0.07053 -0.07035 4.33803 R18 4.41559 -0.00016 0.00000 -0.06971 -0.06953 4.34606 R19 2.79798 -0.00012 0.00000 -0.00007 -0.00008 2.79790 R20 2.63855 -0.00125 0.00000 -0.00374 -0.00370 2.63484 R21 2.25583 -0.00544 0.00000 -0.00453 -0.00453 2.25129 R22 2.59179 -0.00653 0.00000 -0.00457 -0.00473 2.58706 R23 2.01031 0.00114 0.00000 0.00072 0.00072 2.01103 R24 2.79692 -0.00038 0.00000 0.00018 0.00015 2.79707 R25 2.01007 0.00105 0.00000 0.00078 0.00078 2.01085 R26 2.64079 -0.00134 0.00000 -0.00489 -0.00484 2.63596 R27 2.25586 -0.00536 0.00000 -0.00450 -0.00450 2.25135 A1 2.07419 -0.00012 0.00000 -0.00041 -0.00050 2.07369 A2 2.08219 -0.00004 0.00000 0.00235 0.00237 2.08457 A3 2.09541 0.00024 0.00000 0.00059 0.00060 2.09602 A4 2.07399 -0.00017 0.00000 -0.00073 -0.00080 2.07319 A5 2.08197 0.00004 0.00000 0.00276 0.00279 2.08476 A6 2.09630 0.00018 0.00000 -0.00004 -0.00002 2.09628 A7 2.09170 0.00057 0.00000 0.00412 0.00421 2.09591 A8 2.07980 -0.00050 0.00000 -0.00084 -0.00085 2.07895 A9 1.72876 -0.00064 0.00000 -0.00931 -0.00926 1.71950 A10 2.02970 0.00030 0.00000 0.00208 0.00193 2.03162 A11 1.64055 -0.00023 0.00000 -0.00149 -0.00158 1.63897 A12 1.72115 0.00004 0.00000 -0.00141 -0.00139 1.71976 A13 1.95936 -0.00009 0.00000 0.00125 0.00124 1.96060 A14 1.92680 0.00055 0.00000 0.00372 0.00340 1.93020 A15 1.85454 0.00018 0.00000 0.00742 0.00740 1.86194 A16 1.96451 -0.00057 0.00000 -0.01459 -0.01436 1.95015 A17 1.87764 0.00068 0.00000 0.01384 0.01373 1.89137 A18 1.87486 -0.00073 0.00000 -0.01060 -0.01052 1.86434 A19 1.95943 -0.00011 0.00000 0.00121 0.00120 1.96063 A20 1.96490 -0.00047 0.00000 -0.01441 -0.01420 1.95070 A21 1.87833 0.00057 0.00000 0.01295 0.01284 1.89116 A22 1.92697 0.00046 0.00000 0.00354 0.00324 1.93021 A23 1.85463 0.00027 0.00000 0.00746 0.00745 1.86209 A24 1.87338 -0.00070 0.00000 -0.00969 -0.00961 1.86376 A25 2.09370 0.00048 0.00000 0.00316 0.00325 2.09695 A26 2.08104 -0.00040 0.00000 -0.00105 -0.00103 2.08001 A27 1.72218 -0.00062 0.00000 -0.00696 -0.00692 1.71526 A28 2.03174 0.00023 0.00000 0.00084 0.00072 2.03246 A29 1.63585 -0.00009 0.00000 0.00049 0.00040 1.63624 A30 1.72000 0.00002 0.00000 -0.00038 -0.00037 1.71962 A31 1.74733 -0.00012 0.00000 -0.00136 -0.00153 1.74580 A32 1.74772 -0.00006 0.00000 -0.00126 -0.00143 1.74629 A33 1.82797 0.00617 0.00000 0.02337 0.02252 1.85049 A34 2.29436 0.00072 0.00000 0.00263 0.00056 2.29491 A35 2.15584 -0.00635 0.00000 -0.01599 -0.01806 2.13778 A36 1.62020 0.00077 0.00000 0.02573 0.02545 1.64565 A37 1.87867 0.00044 0.00000 0.00130 0.00131 1.87997 A38 1.58619 -0.00089 0.00000 -0.02986 -0.02964 1.55655 A39 1.89486 -0.00176 0.00000 -0.00805 -0.00773 1.88713 A40 2.12152 0.00104 0.00000 -0.00507 -0.00492 2.11660 A41 2.18944 0.00070 0.00000 0.01571 0.01533 2.20477 A42 1.87349 0.00035 0.00000 0.00272 0.00273 1.87622 A43 1.61671 0.00096 0.00000 0.02717 0.02690 1.64360 A44 1.57950 -0.00082 0.00000 -0.02562 -0.02543 1.55407 A45 1.89655 -0.00180 0.00000 -0.00900 -0.00872 1.88783 A46 2.19189 0.00077 0.00000 0.01467 0.01435 2.20624 A47 2.12385 0.00095 0.00000 -0.00616 -0.00600 2.11784 A48 1.82739 0.00632 0.00000 0.02390 0.02308 1.85047 A49 2.29565 0.00064 0.00000 0.00207 0.00006 2.29571 A50 2.15409 -0.00632 0.00000 -0.01514 -0.01717 2.13693 A51 1.81020 0.00015 0.00000 0.02142 0.02096 1.83116 A52 1.81402 0.00008 0.00000 0.01808 0.01767 1.83169 A53 1.95550 -0.00950 0.00000 -0.02887 -0.02777 1.92772 D1 0.00154 0.00003 0.00000 -0.00009 -0.00009 0.00145 D2 2.87898 0.00025 0.00000 0.00825 0.00828 2.88726 D3 -2.87382 -0.00033 0.00000 -0.01065 -0.01068 -2.88450 D4 0.00362 -0.00011 0.00000 -0.00231 -0.00231 0.00131 D5 0.61500 -0.00047 0.00000 -0.00760 -0.00766 0.60734 D6 -2.95180 0.00039 0.00000 0.00037 0.00033 -2.95148 D7 -1.12037 -0.00010 0.00000 -0.00472 -0.00470 -1.12507 D8 -2.79489 -0.00015 0.00000 0.00332 0.00327 -2.79162 D9 -0.07850 0.00071 0.00000 0.01128 0.01126 -0.06725 D10 1.75293 0.00022 0.00000 0.00619 0.00623 1.75916 D11 -0.61908 0.00044 0.00000 0.00838 0.00844 -0.61064 D12 2.96186 -0.00058 0.00000 -0.00571 -0.00566 2.95620 D13 1.12535 -0.00007 0.00000 0.00202 0.00199 1.12734 D14 2.78888 0.00024 0.00000 -0.00046 -0.00042 2.78846 D15 0.08663 -0.00078 0.00000 -0.01455 -0.01452 0.07212 D16 -1.74987 -0.00028 0.00000 -0.00682 -0.00687 -1.75675 D17 0.58289 -0.00038 0.00000 -0.00794 -0.00798 0.57491 D18 2.79030 -0.00078 0.00000 -0.02338 -0.02336 2.76694 D19 -1.46518 -0.00127 0.00000 -0.02988 -0.02994 -1.49512 D20 -2.98587 0.00041 0.00000 0.00503 0.00505 -2.98081 D21 -0.77845 0.00001 0.00000 -0.01042 -0.01033 -0.78878 D22 1.24925 -0.00048 0.00000 -0.01691 -0.01690 1.23235 D23 -1.21167 0.00039 0.00000 0.00303 0.00299 -1.20868 D24 0.99575 -0.00001 0.00000 -0.01242 -0.01239 0.98335 D25 3.02345 -0.00050 0.00000 -0.01891 -0.01897 3.00449 D26 0.95552 -0.00190 0.00000 -0.00389 -0.00356 0.95196 D27 -0.97313 -0.00038 0.00000 -0.00477 -0.00481 -0.97794 D28 3.07876 -0.00089 0.00000 -0.00974 -0.00968 3.06908 D29 3.06884 -0.00148 0.00000 -0.00165 -0.00120 3.06764 D30 1.14019 0.00004 0.00000 -0.00253 -0.00246 1.13774 D31 -1.09111 -0.00046 0.00000 -0.00750 -0.00733 -1.09843 D32 -1.16590 -0.00122 0.00000 -0.00005 0.00023 -1.16567 D33 -3.09454 0.00031 0.00000 -0.00093 -0.00103 -3.09557 D34 0.95734 -0.00020 0.00000 -0.00590 -0.00589 0.95145 D35 -0.00392 0.00006 0.00000 0.00162 0.00161 -0.00231 D36 2.18358 0.00021 0.00000 -0.00414 -0.00431 2.17927 D37 -2.03874 -0.00055 0.00000 -0.01613 -0.01625 -2.05499 D38 -2.19082 -0.00015 0.00000 0.00722 0.00740 -2.18342 D39 -0.00332 0.00000 0.00000 0.00147 0.00148 -0.00185 D40 2.05754 -0.00076 0.00000 -0.01052 -0.01046 2.04708 D41 2.03033 0.00064 0.00000 0.01987 0.01998 2.05032 D42 -2.06536 0.00080 0.00000 0.01412 0.01406 -2.05129 D43 -0.00449 0.00003 0.00000 0.00212 0.00212 -0.00236 D44 -0.65550 0.00040 0.00000 0.02347 0.02334 -0.63215 D45 1.54903 0.00027 0.00000 0.01688 0.01672 1.56575 D46 -2.67049 0.00031 0.00000 0.01864 0.01870 -2.65179 D47 -0.57636 0.00040 0.00000 0.00574 0.00578 -0.57058 D48 2.97884 -0.00028 0.00000 -0.00154 -0.00156 2.97728 D49 1.20804 -0.00028 0.00000 -0.00150 -0.00147 1.20658 D50 -2.78447 0.00075 0.00000 0.02111 0.02111 -2.76336 D51 0.77073 0.00007 0.00000 0.01383 0.01377 0.78450 D52 -1.00007 0.00006 0.00000 0.01387 0.01386 -0.98620 D53 1.47263 0.00119 0.00000 0.02661 0.02666 1.49929 D54 -1.25535 0.00051 0.00000 0.01933 0.01932 -1.23603 D55 -3.02615 0.00051 0.00000 0.01937 0.01942 -3.00673 D56 -1.54268 -0.00033 0.00000 -0.01902 -0.01890 -1.56159 D57 0.66237 -0.00048 0.00000 -0.02568 -0.02559 0.63677 D58 2.67672 -0.00031 0.00000 -0.02039 -0.02046 2.65626 D59 0.97742 0.00024 0.00000 0.00280 0.00287 0.98029 D60 -0.95091 0.00176 0.00000 0.00237 0.00205 -0.94887 D61 -3.07591 0.00082 0.00000 0.00901 0.00892 -3.06699 D62 -1.13577 -0.00013 0.00000 0.00063 0.00061 -1.13516 D63 -3.06410 0.00139 0.00000 0.00020 -0.00022 -3.06432 D64 1.09409 0.00046 0.00000 0.00684 0.00666 1.10075 D65 3.09801 -0.00034 0.00000 -0.00028 -0.00015 3.09787 D66 1.16969 0.00118 0.00000 -0.00071 -0.00098 1.16871 D67 -0.95531 0.00024 0.00000 0.00593 0.00590 -0.94941 D68 -0.26249 -0.00145 0.00000 -0.04357 -0.04366 -0.30614 D69 0.26495 0.00138 0.00000 0.04169 0.04174 0.30669 D70 -1.79112 0.00141 0.00000 -0.01382 -0.01393 -1.80505 D71 0.12305 0.00186 0.00000 -0.00419 -0.00442 0.11863 D72 2.87280 0.00190 0.00000 0.00583 0.00571 2.87850 D73 1.45787 -0.00402 0.00000 -0.11985 -0.12009 1.33778 D74 -2.91114 -0.00357 0.00000 -0.11022 -0.11058 -3.02173 D75 -0.16140 -0.00353 0.00000 -0.10021 -0.10046 -0.26186 D76 -0.20096 -0.00204 0.00000 0.00790 0.00799 -0.19297 D77 2.84413 0.00330 0.00000 0.10437 0.10341 2.94753 D78 -0.00255 0.00001 0.00000 0.00104 0.00102 -0.00153 D79 1.72512 0.00054 0.00000 0.02916 0.02891 1.75403 D80 -1.81023 0.00044 0.00000 0.02552 0.02559 -1.78464 D81 -1.73553 -0.00037 0.00000 -0.02527 -0.02506 -1.76059 D82 -0.00786 0.00017 0.00000 0.00286 0.00283 -0.00503 D83 2.73998 0.00007 0.00000 -0.00078 -0.00050 2.73948 D84 1.81700 -0.00046 0.00000 -0.02959 -0.02972 1.78727 D85 -2.73852 0.00007 0.00000 -0.00147 -0.00183 -2.74035 D86 0.00932 -0.00003 0.00000 -0.00511 -0.00516 0.00416 D87 0.62174 0.00069 0.00000 0.02546 0.02576 0.64750 D88 2.26000 0.00111 0.00000 0.03699 0.03723 2.29723 D89 -1.34207 0.00061 0.00000 0.04212 0.04275 -1.29932 D90 1.79738 -0.00166 0.00000 0.01129 0.01133 1.80871 D91 -1.46229 0.00419 0.00000 0.11566 0.11587 -1.34642 D92 -0.11024 -0.00208 0.00000 -0.00028 -0.00008 -0.11032 D93 2.91327 0.00376 0.00000 0.10409 0.10446 3.01774 D94 -2.87640 -0.00197 0.00000 -0.00247 -0.00249 -2.87890 D95 0.14711 0.00388 0.00000 0.10190 0.10205 0.24916 D96 -0.62229 -0.00062 0.00000 -0.02465 -0.02491 -0.64719 D97 1.33052 -0.00059 0.00000 -0.03669 -0.03722 1.29330 D98 -2.25243 -0.00128 0.00000 -0.04047 -0.04063 -2.29305 D99 0.19633 0.00214 0.00000 -0.00627 -0.00634 0.18999 D100 -2.83940 -0.00360 0.00000 -0.10101 -0.10019 -2.93960 Item Value Threshold Converged? Maximum Force 0.009497 0.000450 NO RMS Force 0.001766 0.000300 NO Maximum Displacement 0.089784 0.001800 NO RMS Displacement 0.018430 0.001200 NO Predicted change in Energy=-2.767394D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.833555 -0.701079 1.443234 2 6 0 0.837734 0.695698 1.440581 3 6 0 1.276522 1.352133 0.320555 4 6 0 2.408058 0.770125 -0.508895 5 6 0 2.403023 -0.792472 -0.506713 6 6 0 1.269801 -1.364844 0.326877 7 1 0 1.123655 2.412269 0.242671 8 1 0 2.387340 1.169218 -1.513639 9 1 0 2.377872 -1.194778 -1.510087 10 1 0 1.107123 -2.423559 0.250310 11 1 0 0.282531 -1.224780 2.198877 12 1 0 0.290914 1.225732 2.194864 13 1 0 3.326709 -1.136312 -0.054509 14 1 0 3.332784 1.109478 -0.055504 15 6 0 -1.420516 1.154245 -0.238745 16 6 0 -0.305084 0.686058 -1.092407 17 6 0 -0.314229 -0.682924 -1.092178 18 6 0 -1.430926 -1.136765 -0.233199 19 1 0 0.119613 1.313490 -1.839716 20 1 0 0.104648 -1.317438 -1.836647 21 8 0 -1.951768 0.012934 0.360629 22 8 0 -1.881354 -2.220886 -0.030346 23 8 0 -1.855130 2.244767 -0.035891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396786 0.000000 3 C 2.381660 1.370365 0.000000 4 C 2.907629 2.504379 1.518912 0.000000 5 C 2.504770 2.908047 2.559826 1.562607 0.000000 6 C 1.370090 2.381775 2.716992 2.559734 1.518773 7 H 3.349395 2.112666 1.073929 2.216118 3.531108 8 H 3.828231 3.369409 2.152125 1.081303 2.205079 9 H 3.369089 3.827841 3.324301 2.205480 1.081315 10 H 2.113018 3.349490 3.780143 3.531068 2.216503 11 H 1.071861 2.138106 3.340148 3.978635 3.464620 12 H 2.138225 1.071862 2.121422 3.464128 3.979028 13 H 2.940830 3.433155 3.245967 2.164460 1.084394 14 H 3.430813 2.938496 2.104404 1.084362 2.164592 15 C 3.369290 2.851332 2.761519 3.857267 4.298949 16 C 3.106465 2.778877 2.222969 2.776453 3.140530 17 C 2.783173 3.105236 2.944106 3.140449 2.781767 18 C 2.850986 3.362481 3.719077 4.295351 3.859082 19 H 3.917392 3.414340 2.450857 2.702464 3.380227 20 H 3.415966 3.915400 3.626764 3.380317 2.706814 21 O 3.072437 3.068189 3.495270 4.509711 4.512777 22 O 3.442671 4.250121 4.781399 5.251115 4.541274 23 O 4.253803 3.439637 3.275834 4.535755 5.251510 6 7 8 9 10 6 C 0.000000 7 H 3.780877 0.000000 8 H 3.325336 2.495335 0.000000 9 H 2.152018 4.201905 2.364017 0.000000 10 H 1.073874 4.835863 4.202204 2.494735 0.000000 11 H 2.121015 4.214541 4.893283 4.260020 2.431859 12 H 3.340460 2.431540 4.260421 4.892946 4.214832 13 H 2.104412 4.187385 2.885644 1.738510 2.583889 14 H 3.244130 2.581941 1.738847 2.887432 4.186817 15 C 3.728746 2.878748 4.015637 4.643487 4.407813 16 C 2.949717 2.608358 2.767675 3.303067 3.669732 17 C 2.233357 3.664636 3.302504 2.772012 2.617694 18 C 2.767604 4.398634 4.640716 4.017556 2.886401 19 H 3.631877 2.559639 2.295589 3.391135 4.394191 20 H 2.457777 4.390063 3.390940 2.299834 2.565901 21 O 3.503986 3.902429 4.865977 4.868668 3.912222 22 O 3.284843 5.529082 5.649311 4.624234 3.008461 23 O 4.788119 2.996467 4.619426 5.649958 5.536255 11 12 13 14 15 11 H 0.000000 12 H 2.450529 0.000000 13 H 3.788482 4.455892 0.000000 14 H 4.453654 3.785583 2.245799 0.000000 15 C 3.808166 2.975997 5.274157 4.757041 0.000000 16 C 3.850863 3.384171 4.193827 3.806380 1.480583 17 C 3.388329 3.848871 3.812971 4.193817 2.308118 18 C 2.976353 3.800213 4.760990 5.269736 2.291041 19 H 4.772797 4.039168 4.412931 3.680964 2.227209 20 H 4.040505 4.770271 3.686529 4.413984 3.314911 21 O 3.146932 3.140847 5.418064 5.413138 1.394299 22 O 3.262524 4.642142 5.319850 6.187018 3.412816 23 O 4.647745 3.258866 6.187366 5.310717 1.191334 16 17 18 19 20 16 C 0.000000 17 C 1.369013 0.000000 18 C 2.308343 1.480145 0.000000 19 H 1.064193 2.175477 3.314939 0.000000 20 H 2.176183 1.064096 2.227482 2.630972 0.000000 21 O 2.296950 2.297042 1.394889 3.289921 3.290404 22 O 3.473172 2.438995 1.191366 4.446290 2.832515 23 O 2.438943 3.472966 3.413743 2.832079 4.446657 21 22 23 21 O 0.000000 22 O 2.268870 0.000000 23 O 2.268842 4.465733 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.830237 -0.699925 1.436768 2 6 0 0.825100 0.696852 1.437169 3 6 0 1.246722 1.358599 0.313681 4 6 0 2.372577 0.785934 -0.529884 5 6 0 2.377954 -0.776663 -0.531113 6 6 0 1.258136 -1.358369 0.314048 7 1 0 1.085934 2.417856 0.239895 8 1 0 2.337757 1.187033 -1.533439 9 1 0 2.344046 -1.176975 -1.535027 10 1 0 1.101637 -2.417980 0.236987 11 1 0 0.291354 -1.228909 2.197470 12 1 0 0.283401 1.221607 2.198801 13 1 0 3.308999 -1.115301 -0.090216 14 1 0 3.300133 1.130477 -0.086295 15 6 0 -1.455139 1.143920 -0.215325 16 6 0 -0.346420 0.685017 -1.082664 17 6 0 -0.346461 -0.683993 -1.085369 18 6 0 -1.450255 -1.147116 -0.214745 19 1 0 0.065552 1.316869 -1.833363 20 1 0 0.068113 -1.314101 -1.835964 21 8 0 -1.971927 -0.002193 0.387523 22 8 0 -1.891125 -2.234650 -0.009186 23 8 0 -1.894653 2.231080 -0.005117 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2381160 0.8926729 0.6729187 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.7666377071 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.88D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\Regio\DW_ENDORTS_OPT21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000747 0.003714 0.001192 Ang= 0.46 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.610069353 A.U. after 14 cycles NFock= 14 Conv=0.69D-08 -V/T= 2.0019 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 -0.000850428 0.000943016 -0.000380634 2 6 -0.000750042 -0.000995987 -0.000317819 3 6 0.001649913 0.000910954 0.000054972 4 6 -0.000571686 -0.000966755 0.001031184 5 6 -0.000545755 0.000891026 0.001052122 6 6 0.001226326 -0.000599909 -0.000276296 7 1 -0.000245468 0.000153039 -0.000156801 8 1 -0.000009559 -0.000924923 -0.000562609 9 1 -0.000054519 0.000966012 -0.000562168 10 1 -0.000155785 -0.000171397 -0.000067206 11 1 0.000067207 -0.000216157 0.000265289 12 1 0.000040385 0.000197776 0.000218876 13 1 0.000331373 -0.000576972 -0.000156829 14 1 0.000337201 0.000551487 -0.000197925 15 6 -0.000393184 0.000499160 -0.000766419 16 6 0.000563160 0.000035560 0.000957026 17 6 0.001279608 -0.000277452 0.001721330 18 6 -0.001589890 -0.000239951 -0.002288276 19 1 -0.001091656 0.001270549 -0.000363325 20 1 -0.001081315 -0.001281244 -0.000326500 21 8 -0.000359038 -0.000056626 -0.001301757 22 8 0.001344047 -0.000993521 0.001473481 23 8 0.000859107 0.000882317 0.000950285 ------------------------------------------------------------------- Cartesian Forces: Max 0.002288276 RMS 0.000824865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001306044 RMS 0.000326152 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03974 0.00737 0.00821 0.01067 0.01369 Eigenvalues --- 0.01556 0.01663 0.02189 0.02453 0.02642 Eigenvalues --- 0.02830 0.03128 0.03379 0.03474 0.03778 Eigenvalues --- 0.03798 0.03952 0.04860 0.04917 0.05250 Eigenvalues --- 0.05265 0.05506 0.06130 0.06536 0.06752 Eigenvalues --- 0.07155 0.07768 0.08272 0.08696 0.09445 Eigenvalues --- 0.09739 0.11076 0.11429 0.13959 0.15298 Eigenvalues --- 0.15602 0.17315 0.21730 0.25014 0.25185 Eigenvalues --- 0.26343 0.27017 0.29510 0.29562 0.29925 Eigenvalues --- 0.30880 0.30905 0.31289 0.32453 0.33211 Eigenvalues --- 0.33393 0.33413 0.33527 0.33578 0.34554 Eigenvalues --- 0.35990 0.37436 0.42789 0.44489 0.45102 Eigenvalues --- 0.51637 0.95550 0.95604 Eigenvectors required to have negative eigenvalues: R8 R16 D5 D11 D47 1 -0.54592 -0.52278 0.15885 -0.14674 -0.14421 D17 D53 D19 D18 D50 1 0.14146 -0.13790 0.13718 0.12638 -0.12448 RFO step: Lambda0=1.105256862D-06 Lambda=-6.12667657D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01252742 RMS(Int)= 0.00034382 Iteration 2 RMS(Cart)= 0.00042147 RMS(Int)= 0.00008246 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00008246 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63954 -0.00020 0.00000 0.00013 0.00014 2.63968 R2 2.58910 0.00041 0.00000 0.00067 0.00066 2.58975 R3 2.02552 0.00026 0.00000 0.00132 0.00132 2.02684 R4 2.58962 0.00043 0.00000 0.00060 0.00061 2.59023 R5 2.02553 0.00023 0.00000 0.00116 0.00116 2.02669 R6 2.87033 -0.00036 0.00000 -0.00187 -0.00192 2.86841 R7 2.02943 0.00020 0.00000 0.00095 0.00095 2.03038 R8 4.20080 0.00018 0.00000 0.00301 0.00300 4.20380 R9 2.95290 -0.00055 0.00000 -0.00522 -0.00514 2.94776 R10 2.04337 0.00031 0.00000 0.00269 0.00269 2.04606 R11 2.04915 0.00038 0.00000 0.00190 0.00190 2.05105 R12 2.87007 -0.00039 0.00000 -0.00136 -0.00139 2.86867 R13 2.04339 0.00027 0.00000 0.00229 0.00229 2.04568 R14 2.04921 0.00040 0.00000 0.00194 0.00194 2.05115 R15 2.02933 0.00020 0.00000 0.00094 0.00094 2.03027 R16 4.22043 -0.00001 0.00000 -0.01362 -0.01362 4.20681 R17 4.33803 0.00021 0.00000 -0.02882 -0.02880 4.30924 R18 4.34606 0.00012 0.00000 -0.03493 -0.03488 4.31117 R19 2.79790 -0.00037 0.00000 -0.00120 -0.00131 2.79659 R20 2.63484 0.00065 0.00000 0.00198 0.00191 2.63676 R21 2.25129 0.00066 0.00000 0.00112 0.00112 2.25241 R22 2.58706 0.00131 0.00000 0.00436 0.00428 2.59134 R23 2.01103 0.00042 0.00000 0.00051 0.00050 2.01153 R24 2.79707 -0.00048 0.00000 -0.00109 -0.00098 2.79609 R25 2.01085 0.00038 0.00000 0.00070 0.00070 2.01154 R26 2.63596 0.00063 0.00000 0.00098 0.00104 2.63700 R27 2.25135 0.00065 0.00000 0.00107 0.00107 2.25242 A1 2.07369 0.00004 0.00000 0.00097 0.00095 2.07464 A2 2.08457 0.00009 0.00000 0.00198 0.00198 2.08655 A3 2.09602 -0.00008 0.00000 -0.00178 -0.00178 2.09424 A4 2.07319 0.00005 0.00000 0.00146 0.00146 2.07466 A5 2.08476 0.00007 0.00000 0.00124 0.00124 2.08600 A6 2.09628 -0.00008 0.00000 -0.00212 -0.00213 2.09415 A7 2.09591 -0.00016 0.00000 0.00085 0.00084 2.09675 A8 2.07895 0.00008 0.00000 0.00049 0.00046 2.07941 A9 1.71950 -0.00016 0.00000 -0.00864 -0.00862 1.71088 A10 2.03162 0.00020 0.00000 0.00316 0.00314 2.03477 A11 1.63897 0.00002 0.00000 -0.00181 -0.00186 1.63711 A12 1.71976 -0.00015 0.00000 -0.00018 -0.00016 1.71960 A13 1.96060 0.00023 0.00000 0.00228 0.00226 1.96286 A14 1.93020 -0.00001 0.00000 0.00062 0.00054 1.93074 A15 1.86194 0.00000 0.00000 0.00259 0.00259 1.86454 A16 1.95015 -0.00023 0.00000 -0.00934 -0.00927 1.94088 A17 1.89137 0.00003 0.00000 0.00522 0.00519 1.89657 A18 1.86434 -0.00003 0.00000 -0.00080 -0.00079 1.86356 A19 1.96063 0.00024 0.00000 0.00251 0.00250 1.96313 A20 1.95070 -0.00021 0.00000 -0.01037 -0.01029 1.94040 A21 1.89116 0.00002 0.00000 0.00574 0.00571 1.89687 A22 1.93021 -0.00004 0.00000 0.00095 0.00085 1.93106 A23 1.86209 0.00002 0.00000 0.00251 0.00250 1.86459 A24 1.86376 -0.00004 0.00000 -0.00073 -0.00070 1.86306 A25 2.09695 -0.00015 0.00000 -0.00002 -0.00002 2.09693 A26 2.08001 0.00007 0.00000 -0.00055 -0.00055 2.07946 A27 1.71526 -0.00011 0.00000 -0.00462 -0.00461 1.71065 A28 2.03246 0.00017 0.00000 0.00249 0.00248 2.03495 A29 1.63624 0.00006 0.00000 0.00037 0.00033 1.63658 A30 1.71962 -0.00017 0.00000 -0.00030 -0.00030 1.71933 A31 1.74580 0.00018 0.00000 0.00239 0.00234 1.74814 A32 1.74629 0.00019 0.00000 0.00178 0.00173 1.74802 A33 1.85049 -0.00070 0.00000 -0.00266 -0.00306 1.84743 A34 2.29491 -0.00003 0.00000 -0.00237 -0.00217 2.29274 A35 2.13778 0.00074 0.00000 0.00503 0.00523 2.14301 A36 1.64565 -0.00012 0.00000 0.01100 0.01100 1.65665 A37 1.87997 -0.00011 0.00000 -0.00045 -0.00044 1.87953 A38 1.55655 0.00009 0.00000 -0.01524 -0.01519 1.54136 A39 1.88713 0.00026 0.00000 0.00305 0.00293 1.89006 A40 2.11660 -0.00037 0.00000 -0.00897 -0.00881 2.10779 A41 2.20477 0.00013 0.00000 0.00816 0.00809 2.21287 A42 1.87622 -0.00013 0.00000 0.00174 0.00173 1.87794 A43 1.64360 0.00001 0.00000 0.01648 0.01647 1.66008 A44 1.55407 0.00010 0.00000 -0.01199 -0.01193 1.54214 A45 1.88783 0.00026 0.00000 0.00236 0.00228 1.89011 A46 2.20624 0.00016 0.00000 0.00803 0.00794 2.21418 A47 2.11784 -0.00045 0.00000 -0.01268 -0.01253 2.10531 A48 1.85047 -0.00066 0.00000 -0.00276 -0.00317 1.84730 A49 2.29571 -0.00010 0.00000 -0.00287 -0.00318 2.29253 A50 2.13693 0.00077 0.00000 0.00620 0.00588 2.14281 A51 1.83116 -0.00045 0.00000 0.00743 0.00725 1.83841 A52 1.83169 -0.00045 0.00000 0.00712 0.00698 1.83867 A53 1.92772 0.00092 0.00000 0.01031 0.01000 1.93772 D1 0.00145 0.00001 0.00000 0.00058 0.00058 0.00202 D2 2.88726 0.00018 0.00000 0.00276 0.00276 2.89002 D3 -2.88450 -0.00020 0.00000 -0.00419 -0.00420 -2.88870 D4 0.00131 -0.00004 0.00000 -0.00202 -0.00202 -0.00071 D5 0.60734 -0.00029 0.00000 -0.00768 -0.00769 0.59965 D6 -2.95148 -0.00002 0.00000 -0.00192 -0.00193 -2.95340 D7 -1.12507 -0.00026 0.00000 -0.00528 -0.00526 -1.13034 D8 -2.79162 -0.00005 0.00000 -0.00231 -0.00232 -2.79394 D9 -0.06725 0.00022 0.00000 0.00345 0.00344 -0.06381 D10 1.75916 -0.00002 0.00000 0.00009 0.00010 1.75926 D11 -0.61064 0.00030 0.00000 0.00837 0.00838 -0.60226 D12 2.95620 -0.00007 0.00000 -0.00424 -0.00423 2.95197 D13 1.12734 0.00018 0.00000 0.00114 0.00112 1.12846 D14 2.78846 0.00011 0.00000 0.00566 0.00568 2.79414 D15 0.07212 -0.00027 0.00000 -0.00694 -0.00693 0.06518 D16 -1.75675 -0.00001 0.00000 -0.00156 -0.00158 -1.75833 D17 0.57491 -0.00026 0.00000 -0.00968 -0.00970 0.56521 D18 2.76694 -0.00039 0.00000 -0.01981 -0.01980 2.74714 D19 -1.49512 -0.00043 0.00000 -0.01897 -0.01899 -1.51411 D20 -2.98081 0.00009 0.00000 0.00198 0.00199 -2.97883 D21 -0.78878 -0.00005 0.00000 -0.00814 -0.00811 -0.79690 D22 1.23235 -0.00009 0.00000 -0.00731 -0.00731 1.22504 D23 -1.20868 -0.00004 0.00000 0.00138 0.00137 -1.20731 D24 0.98335 -0.00018 0.00000 -0.00874 -0.00873 0.97462 D25 3.00449 -0.00022 0.00000 -0.00791 -0.00792 2.99656 D26 0.95196 0.00015 0.00000 0.00310 0.00304 0.95501 D27 -0.97794 -0.00007 0.00000 -0.00413 -0.00409 -0.98203 D28 3.06908 -0.00022 0.00000 -0.00678 -0.00677 3.06231 D29 3.06764 -0.00004 0.00000 0.00210 0.00207 3.06971 D30 1.13774 -0.00026 0.00000 -0.00512 -0.00506 1.13267 D31 -1.09843 -0.00041 0.00000 -0.00778 -0.00774 -1.10618 D32 -1.16567 0.00015 0.00000 0.00494 0.00488 -1.16079 D33 -3.09557 -0.00007 0.00000 -0.00229 -0.00225 -3.09782 D34 0.95145 -0.00023 0.00000 -0.00494 -0.00493 0.94651 D35 -0.00231 0.00003 0.00000 0.00321 0.00321 0.00090 D36 2.17927 0.00000 0.00000 -0.00168 -0.00173 2.17753 D37 -2.05499 -0.00015 0.00000 -0.00502 -0.00505 -2.06004 D38 -2.18342 0.00004 0.00000 0.00792 0.00796 -2.17546 D39 -0.00185 0.00001 0.00000 0.00302 0.00302 0.00117 D40 2.04708 -0.00014 0.00000 -0.00031 -0.00030 2.04678 D41 2.05032 0.00019 0.00000 0.01108 0.01110 2.06141 D42 -2.05129 0.00016 0.00000 0.00618 0.00616 -2.04514 D43 -0.00236 0.00001 0.00000 0.00285 0.00284 0.00048 D44 -0.63215 0.00025 0.00000 0.01286 0.01283 -0.61932 D45 1.56575 0.00037 0.00000 0.00930 0.00926 1.57501 D46 -2.65179 0.00026 0.00000 0.00992 0.00992 -2.64187 D47 -0.57058 0.00020 0.00000 0.00475 0.00477 -0.56581 D48 2.97728 -0.00005 0.00000 -0.00018 -0.00017 2.97711 D49 1.20658 0.00008 0.00000 -0.00045 -0.00043 1.20615 D50 -2.76336 0.00032 0.00000 0.01580 0.01579 -2.74757 D51 0.78450 0.00007 0.00000 0.01087 0.01085 0.79535 D52 -0.98620 0.00020 0.00000 0.01060 0.01059 -0.97561 D53 1.49929 0.00037 0.00000 0.01476 0.01478 1.51407 D54 -1.23603 0.00013 0.00000 0.00984 0.00983 -1.22620 D55 -3.00673 0.00025 0.00000 0.00956 0.00958 -2.99716 D56 -1.56159 -0.00041 0.00000 -0.01167 -0.01166 -1.57325 D57 0.63677 -0.00029 0.00000 -0.01546 -0.01544 0.62133 D58 2.65626 -0.00030 0.00000 -0.01240 -0.01243 2.64383 D59 0.98029 0.00006 0.00000 -0.00095 -0.00095 0.97934 D60 -0.94887 -0.00020 0.00000 -0.00980 -0.00982 -0.95869 D61 -3.06699 0.00024 0.00000 0.00340 0.00336 -3.06363 D62 -1.13516 0.00022 0.00000 -0.00024 -0.00025 -1.13540 D63 -3.06432 -0.00004 0.00000 -0.00909 -0.00912 -3.07344 D64 1.10075 0.00040 0.00000 0.00411 0.00406 1.10481 D65 3.09787 0.00006 0.00000 -0.00282 -0.00280 3.09506 D66 1.16871 -0.00020 0.00000 -0.01167 -0.01168 1.15703 D67 -0.94941 0.00024 0.00000 0.00153 0.00150 -0.94791 D68 -0.30614 -0.00047 0.00000 -0.02733 -0.02736 -0.33351 D69 0.30669 0.00046 0.00000 0.02406 0.02406 0.33076 D70 -1.80505 -0.00027 0.00000 -0.04048 -0.04042 -1.84547 D71 0.11863 -0.00038 0.00000 -0.03621 -0.03609 0.08254 D72 2.87850 -0.00027 0.00000 -0.02847 -0.02844 2.85006 D73 1.33778 -0.00055 0.00000 -0.03645 -0.03644 1.30134 D74 -3.02173 -0.00066 0.00000 -0.03218 -0.03211 -3.05384 D75 -0.26186 -0.00056 0.00000 -0.02444 -0.02446 -0.28632 D76 -0.19297 0.00035 0.00000 0.04885 0.04888 -0.14408 D77 2.94753 0.00060 0.00000 0.04526 0.04533 2.99286 D78 -0.00153 0.00002 0.00000 0.00330 0.00328 0.00175 D79 1.75403 0.00008 0.00000 0.02333 0.02333 1.77737 D80 -1.78464 -0.00009 0.00000 0.01399 0.01397 -1.77067 D81 -1.76059 0.00009 0.00000 -0.01004 -0.01004 -1.77063 D82 -0.00503 0.00016 0.00000 0.00999 0.01001 0.00498 D83 2.73948 -0.00002 0.00000 0.00065 0.00065 2.74013 D84 1.78727 0.00012 0.00000 -0.01341 -0.01345 1.77382 D85 -2.74035 0.00018 0.00000 0.00662 0.00660 -2.73375 D86 0.00416 0.00001 0.00000 -0.00272 -0.00276 0.00140 D87 0.64750 0.00018 0.00000 0.01466 0.01470 0.66219 D88 2.29723 0.00009 0.00000 0.01797 0.01816 2.31539 D89 -1.29932 0.00022 0.00000 0.02496 0.02507 -1.27426 D90 1.80871 0.00003 0.00000 0.02823 0.02824 1.83695 D91 -1.34642 0.00084 0.00000 0.07735 0.07732 -1.26910 D92 -0.11032 0.00011 0.00000 0.01972 0.01964 -0.09067 D93 3.01774 0.00092 0.00000 0.06884 0.06872 3.08646 D94 -2.87890 0.00012 0.00000 0.02309 0.02303 -2.85587 D95 0.24916 0.00093 0.00000 0.07222 0.07210 0.32127 D96 -0.64719 -0.00018 0.00000 -0.01336 -0.01340 -0.66060 D97 1.29330 -0.00021 0.00000 -0.01841 -0.01852 1.27478 D98 -2.29305 -0.00024 0.00000 -0.02498 -0.02514 -2.31819 D99 0.18999 -0.00025 0.00000 -0.04292 -0.04297 0.14702 D100 -2.93960 -0.00096 0.00000 -0.08641 -0.08671 -3.02630 Item Value Threshold Converged? Maximum Force 0.001306 0.000450 NO RMS Force 0.000326 0.000300 NO Maximum Displacement 0.084652 0.001800 NO RMS Displacement 0.012450 0.001200 NO Predicted change in Energy=-3.207843D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.830076 -0.699656 1.441940 2 6 0 0.838511 0.697177 1.440686 3 6 0 1.283748 1.355281 0.323792 4 6 0 2.409143 0.768301 -0.508643 5 6 0 2.401392 -0.791563 -0.506025 6 6 0 1.269501 -1.364964 0.327322 7 1 0 1.130510 2.415843 0.245517 8 1 0 2.380174 1.158373 -1.518249 9 1 0 2.369714 -1.184167 -1.514352 10 1 0 1.104847 -2.423910 0.251168 11 1 0 0.277710 -1.224628 2.196711 12 1 0 0.291869 1.229584 2.194297 13 1 0 3.327583 -1.143118 -0.062497 14 1 0 3.339051 1.111788 -0.066697 15 6 0 -1.426460 1.157683 -0.241035 16 6 0 -0.304335 0.687833 -1.083743 17 6 0 -0.311247 -0.683430 -1.084229 18 6 0 -1.442020 -1.142509 -0.247628 19 1 0 0.126074 1.323387 -1.821229 20 1 0 0.113343 -1.323897 -1.820848 21 8 0 -1.991459 0.009830 0.315833 22 8 0 -1.852223 -2.235962 -0.009315 23 8 0 -1.842629 2.253037 -0.022652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396859 0.000000 3 C 2.383031 1.370690 0.000000 4 C 2.907425 2.504362 1.517896 0.000000 5 C 2.504405 2.906652 2.558645 1.559886 0.000000 6 C 1.370439 2.382805 2.720285 2.558992 1.518036 7 H 3.350825 2.113648 1.074431 2.217669 3.530922 8 H 3.823322 3.368193 2.152681 1.082728 2.197112 9 H 3.368219 3.823126 3.317663 2.196620 1.082528 10 H 2.113407 3.350682 3.784120 3.531106 2.217865 11 H 1.072560 2.139954 3.343033 3.979160 3.464441 12 H 2.139550 1.072476 2.120946 3.464320 3.978299 13 H 2.949157 3.441180 3.250920 2.167049 1.085421 14 H 3.442712 2.949035 2.106191 1.085370 2.166785 15 C 3.372546 2.858382 2.775482 3.864594 4.303746 16 C 3.096948 2.771088 2.224556 2.774920 3.137409 17 C 2.772077 3.098906 2.946672 3.136774 2.775685 18 C 2.865865 3.381667 3.741027 4.307062 3.868042 19 H 3.903408 3.397028 2.437691 2.691358 3.373404 20 H 3.398407 3.904896 3.625923 3.371924 2.692083 21 O 3.119703 3.121934 3.540802 4.540962 4.540355 22 O 3.414836 4.236255 4.779362 5.237763 4.519541 23 O 4.243439 3.427911 3.271119 4.529701 5.245470 6 7 8 9 10 6 C 0.000000 7 H 3.784246 0.000000 8 H 3.317673 2.500752 0.000000 9 H 2.152886 4.194382 2.342566 0.000000 10 H 1.074372 4.839825 4.194048 2.500782 0.000000 11 H 2.120839 4.217518 4.888760 4.260294 2.430550 12 H 3.342610 2.430694 4.260175 4.888529 4.217192 13 H 2.106389 4.193830 2.883342 1.739852 2.584447 14 H 3.251552 2.583735 1.740293 2.882140 4.194504 15 C 3.735638 2.890986 4.015188 4.638592 4.413342 16 C 2.946531 2.609930 2.759854 3.292468 3.667523 17 C 2.226148 3.667749 3.290039 2.761032 2.611107 18 C 2.780720 4.418481 4.638718 4.016920 2.894360 19 H 3.626422 2.544364 2.280349 3.378746 4.392615 20 H 2.439882 4.392055 3.375167 2.281375 2.546833 21 O 3.538934 3.942149 4.877928 4.878016 3.938830 22 O 3.258393 5.531811 5.631303 4.603929 2.974465 23 O 4.785162 2.989645 4.611633 5.637674 5.535018 11 12 13 14 15 11 H 0.000000 12 H 2.454254 0.000000 13 H 3.796366 4.465243 0.000000 14 H 4.466953 3.796220 2.254939 0.000000 15 C 3.810801 2.981387 5.284552 4.768920 0.000000 16 C 3.841570 3.375574 4.193585 3.806361 1.479892 17 C 3.377030 3.843450 3.807406 4.193192 2.311790 18 C 2.989817 3.820496 4.773195 5.288973 2.300254 19 H 4.760170 4.020042 4.407545 3.666930 2.221449 20 H 4.022145 4.761673 3.668218 4.406223 3.320398 21 O 3.195421 3.198439 5.455698 5.456645 1.395311 22 O 3.228925 4.632822 5.294103 6.177382 3.428089 23 O 4.638487 3.243208 6.185996 5.306052 1.191926 16 17 18 19 20 16 C 0.000000 17 C 1.371280 0.000000 18 C 2.311615 1.479629 0.000000 19 H 1.064457 2.182140 3.319004 0.000000 20 H 2.182850 1.064463 2.219702 2.647315 0.000000 21 O 2.294535 2.294318 1.395441 3.282745 3.282442 22 O 3.478351 2.437294 1.191931 4.457091 2.824352 23 O 2.437648 3.477774 3.426490 2.823990 4.455759 21 22 23 21 O 0.000000 22 O 2.273476 0.000000 23 O 2.273478 4.489029 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.827822 -0.698216 1.435600 2 6 0 0.827501 0.698641 1.437254 3 6 0 1.255083 1.361850 0.316487 4 6 0 2.373988 0.783684 -0.530733 5 6 0 2.376030 -0.776200 -0.531382 6 6 0 1.257901 -1.358433 0.314329 7 1 0 1.094278 2.421589 0.242353 8 1 0 2.330381 1.175664 -1.539073 9 1 0 2.334627 -1.166898 -1.540097 10 1 0 1.098968 -2.418231 0.237886 11 1 0 0.287912 -1.228216 2.195851 12 1 0 0.286684 1.226036 2.198553 13 1 0 3.309694 -1.122850 -0.099824 14 1 0 3.307001 1.132087 -0.099305 15 6 0 -1.460463 1.148403 -0.216010 16 6 0 -0.345685 0.687365 -1.073211 17 6 0 -0.344022 -0.683910 -1.076568 18 6 0 -1.461709 -1.151822 -0.227370 19 1 0 0.071797 1.327143 -1.814468 20 1 0 0.075636 -1.320164 -1.819636 21 8 0 -2.011498 -0.004132 0.345163 22 8 0 -1.862152 -2.248324 0.013521 23 8 0 -1.880808 2.240665 0.009740 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2349100 0.8931313 0.6704512 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.1843242069 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.94D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\Regio\DW_ENDORTS_OPT21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000123 0.000307 -0.000214 Ang= 0.05 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.610223732 A.U. after 13 cycles NFock= 13 Conv=0.62D-08 -V/T= 2.0019 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 -0.000349201 0.000986623 0.000655909 2 6 -0.000705116 -0.001075844 0.000423929 3 6 0.000070046 0.000200680 -0.000116623 4 6 0.000418252 0.000501531 -0.000124816 5 6 0.000374998 -0.000513341 -0.000053719 6 6 -0.000079680 -0.000232863 -0.000359200 7 1 0.000025185 -0.000270858 -0.000066374 8 1 0.000125519 -0.000427465 0.000650004 9 1 0.000055070 0.000334934 0.000522984 10 1 -0.000033039 0.000268572 -0.000092648 11 1 0.000184825 0.000241711 -0.000115019 12 1 0.000216559 -0.000142101 0.000018379 13 1 -0.000295393 -0.000036008 -0.000192656 14 1 -0.000255598 0.000093569 -0.000230950 15 6 -0.001084160 -0.002019084 -0.002641016 16 6 0.001879508 -0.000651210 0.000053003 17 6 0.000895061 0.000686136 -0.001123905 18 6 0.002953519 0.001504009 0.002883135 19 1 -0.000905521 0.000345768 -0.000732364 20 1 -0.000775858 -0.000064188 -0.000933847 21 8 -0.001890540 0.000059534 0.001211370 22 8 -0.001281906 0.001269010 -0.000852026 23 8 0.000457467 -0.001059115 0.001216446 ------------------------------------------------------------------- Cartesian Forces: Max 0.002953519 RMS 0.000923623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001918144 RMS 0.000433263 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04110 0.00490 0.00742 0.00942 0.01300 Eigenvalues --- 0.01505 0.01808 0.02188 0.02325 0.02449 Eigenvalues --- 0.02730 0.03130 0.03459 0.03488 0.03718 Eigenvalues --- 0.03812 0.03964 0.04906 0.04948 0.05252 Eigenvalues --- 0.05263 0.05430 0.06091 0.06575 0.06766 Eigenvalues --- 0.07194 0.07759 0.07985 0.08677 0.09451 Eigenvalues --- 0.09656 0.11098 0.11441 0.14004 0.15319 Eigenvalues --- 0.15609 0.17302 0.21790 0.25005 0.25121 Eigenvalues --- 0.26337 0.27213 0.29464 0.29515 0.29929 Eigenvalues --- 0.30880 0.30923 0.31336 0.32438 0.33162 Eigenvalues --- 0.33373 0.33408 0.33512 0.33578 0.34592 Eigenvalues --- 0.35902 0.37449 0.42871 0.44598 0.45117 Eigenvalues --- 0.51547 0.95550 0.95672 Eigenvectors required to have negative eigenvalues: R8 R16 D5 D11 D47 1 -0.53938 -0.52512 0.15723 -0.14409 -0.14286 D17 D53 D19 D83 D95 1 0.13903 -0.13192 0.12968 -0.12365 0.12140 RFO step: Lambda0=8.897311624D-06 Lambda=-5.53284181D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01355330 RMS(Int)= 0.00031480 Iteration 2 RMS(Cart)= 0.00028520 RMS(Int)= 0.00013143 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00013143 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63968 -0.00122 0.00000 -0.00025 -0.00029 2.63939 R2 2.58975 0.00052 0.00000 -0.00027 -0.00028 2.58947 R3 2.02684 -0.00029 0.00000 -0.00092 -0.00092 2.02592 R4 2.59023 0.00049 0.00000 -0.00040 -0.00042 2.58980 R5 2.02669 -0.00017 0.00000 -0.00041 -0.00041 2.02628 R6 2.86841 -0.00007 0.00000 -0.00076 -0.00086 2.86755 R7 2.03038 -0.00027 0.00000 -0.00114 -0.00114 2.02924 R8 4.20380 0.00006 0.00000 0.03114 0.03118 4.23498 R9 2.94776 0.00021 0.00000 -0.00096 -0.00097 2.94678 R10 2.04606 -0.00056 0.00000 -0.00209 -0.00217 2.04389 R11 2.05105 -0.00028 0.00000 -0.00044 -0.00044 2.05061 R12 2.86867 0.00000 0.00000 -0.00188 -0.00200 2.86668 R13 2.04568 -0.00042 0.00000 -0.00102 -0.00110 2.04458 R14 2.05115 -0.00032 0.00000 -0.00056 -0.00056 2.05059 R15 2.03027 -0.00025 0.00000 -0.00109 -0.00109 2.02918 R16 4.20681 -0.00019 0.00000 0.01810 0.01813 4.22494 R17 4.30924 0.00028 0.00000 0.09483 0.09488 4.40411 R18 4.31117 0.00014 0.00000 0.08504 0.08508 4.39625 R19 2.79659 0.00034 0.00000 0.00017 0.00026 2.79685 R20 2.63676 -0.00087 0.00000 -0.00275 -0.00264 2.63412 R21 2.25241 -0.00091 0.00000 -0.00065 -0.00065 2.25177 R22 2.59134 -0.00161 0.00000 -0.00516 -0.00516 2.58618 R23 2.01153 0.00027 0.00000 0.00098 0.00106 2.01259 R24 2.79609 0.00065 0.00000 0.00193 0.00181 2.79790 R25 2.01154 0.00029 0.00000 0.00100 0.00108 2.01262 R26 2.63700 -0.00095 0.00000 -0.00306 -0.00308 2.63392 R27 2.25242 -0.00089 0.00000 -0.00065 -0.00065 2.25177 A1 2.07464 0.00004 0.00000 0.00115 0.00114 2.07578 A2 2.08655 -0.00018 0.00000 -0.00091 -0.00090 2.08565 A3 2.09424 0.00011 0.00000 0.00007 0.00007 2.09431 A4 2.07466 0.00001 0.00000 0.00120 0.00116 2.07582 A5 2.08600 -0.00012 0.00000 -0.00022 -0.00022 2.08578 A6 2.09415 0.00011 0.00000 0.00062 0.00062 2.09478 A7 2.09675 0.00010 0.00000 -0.00069 -0.00066 2.09609 A8 2.07941 -0.00010 0.00000 0.00137 0.00133 2.08074 A9 1.71088 0.00003 0.00000 -0.00921 -0.00919 1.70169 A10 2.03477 0.00001 0.00000 0.00210 0.00209 2.03686 A11 1.63711 -0.00010 0.00000 0.00542 0.00539 1.64251 A12 1.71960 0.00004 0.00000 -0.00291 -0.00291 1.71669 A13 1.96286 -0.00013 0.00000 0.00155 0.00154 1.96440 A14 1.93074 0.00010 0.00000 0.00202 0.00191 1.93265 A15 1.86454 0.00000 0.00000 0.00017 0.00018 1.86472 A16 1.94088 -0.00008 0.00000 -0.00421 -0.00413 1.93675 A17 1.89657 0.00017 0.00000 0.00483 0.00482 1.90138 A18 1.86356 -0.00006 0.00000 -0.00440 -0.00438 1.85918 A19 1.96313 -0.00016 0.00000 0.00099 0.00097 1.96410 A20 1.94040 -0.00010 0.00000 -0.00333 -0.00326 1.93714 A21 1.89687 0.00016 0.00000 0.00433 0.00434 1.90121 A22 1.93106 0.00015 0.00000 0.00197 0.00189 1.93295 A23 1.86459 0.00000 0.00000 -0.00091 -0.00090 1.86369 A24 1.86306 -0.00004 0.00000 -0.00310 -0.00308 1.85998 A25 2.09693 0.00007 0.00000 -0.00024 -0.00020 2.09673 A26 2.07946 -0.00012 0.00000 -0.00032 -0.00038 2.07908 A27 1.71065 0.00002 0.00000 -0.00822 -0.00819 1.70246 A28 2.03495 0.00007 0.00000 0.00279 0.00279 2.03774 A29 1.63658 -0.00009 0.00000 0.00740 0.00737 1.64395 A30 1.71933 0.00003 0.00000 -0.00445 -0.00448 1.71485 A31 1.74814 0.00022 0.00000 0.00114 0.00103 1.74916 A32 1.74802 0.00012 0.00000 0.00141 0.00130 1.74932 A33 1.84743 0.00160 0.00000 0.00838 0.00788 1.85531 A34 2.29274 0.00012 0.00000 -0.00174 -0.00259 2.29015 A35 2.14301 -0.00171 0.00000 -0.00632 -0.00716 2.13585 A36 1.65665 0.00009 0.00000 -0.00360 -0.00370 1.65295 A37 1.87953 0.00003 0.00000 -0.00294 -0.00297 1.87656 A38 1.54136 0.00022 0.00000 0.02039 0.02044 1.56180 A39 1.89006 -0.00060 0.00000 -0.00228 -0.00224 1.88782 A40 2.10779 0.00024 0.00000 -0.01076 -0.01076 2.09703 A41 2.21287 0.00023 0.00000 0.00599 0.00579 2.21865 A42 1.87794 0.00023 0.00000 0.00169 0.00168 1.87962 A43 1.66008 -0.00035 0.00000 -0.01777 -0.01783 1.64225 A44 1.54214 0.00023 0.00000 0.01839 0.01842 1.56056 A45 1.89011 -0.00056 0.00000 -0.00168 -0.00170 1.88841 A46 2.21418 0.00003 0.00000 0.00094 0.00081 2.21499 A47 2.10531 0.00050 0.00000 -0.00156 -0.00144 2.10387 A48 1.84730 0.00148 0.00000 0.00831 0.00776 1.85507 A49 2.29253 0.00030 0.00000 -0.00063 -0.00106 2.29147 A50 2.14281 -0.00175 0.00000 -0.00593 -0.00637 2.13644 A51 1.83841 -0.00047 0.00000 -0.02957 -0.02940 1.80901 A52 1.83867 -0.00039 0.00000 -0.02968 -0.02955 1.80913 A53 1.93772 -0.00192 0.00000 -0.00694 -0.00677 1.93095 D1 0.00202 -0.00005 0.00000 -0.00394 -0.00394 -0.00192 D2 2.89002 -0.00004 0.00000 0.00312 0.00312 2.89314 D3 -2.88870 0.00003 0.00000 -0.00532 -0.00532 -2.89402 D4 -0.00071 0.00004 0.00000 0.00174 0.00174 0.00104 D5 0.59965 0.00014 0.00000 -0.00170 -0.00171 0.59794 D6 -2.95340 0.00021 0.00000 0.00503 0.00502 -2.94838 D7 -1.13034 0.00022 0.00000 -0.00536 -0.00535 -1.13569 D8 -2.79394 0.00002 0.00000 -0.00046 -0.00046 -2.79441 D9 -0.06381 0.00009 0.00000 0.00627 0.00627 -0.05754 D10 1.75926 0.00009 0.00000 -0.00412 -0.00411 1.75515 D11 -0.60226 -0.00009 0.00000 0.00637 0.00637 -0.59588 D12 2.95197 -0.00012 0.00000 -0.00170 -0.00169 2.95028 D13 1.12846 -0.00016 0.00000 0.00698 0.00698 1.13544 D14 2.79414 -0.00007 0.00000 -0.00060 -0.00060 2.79354 D15 0.06518 -0.00010 0.00000 -0.00866 -0.00866 0.05652 D16 -1.75833 -0.00014 0.00000 0.00001 0.00001 -1.75832 D17 0.56521 0.00007 0.00000 -0.00234 -0.00234 0.56287 D18 2.74714 -0.00006 0.00000 -0.00517 -0.00515 2.74198 D19 -1.51411 -0.00007 0.00000 -0.00926 -0.00926 -1.52337 D20 -2.97883 0.00007 0.00000 0.00538 0.00538 -2.97345 D21 -0.79690 -0.00005 0.00000 0.00254 0.00256 -0.79433 D22 1.22504 -0.00006 0.00000 -0.00154 -0.00155 1.22350 D23 -1.20731 0.00007 0.00000 0.00529 0.00528 -1.20203 D24 0.97462 -0.00005 0.00000 0.00245 0.00246 0.97709 D25 2.99656 -0.00007 0.00000 -0.00163 -0.00165 2.99492 D26 0.95501 -0.00047 0.00000 -0.00320 -0.00319 0.95181 D27 -0.98203 0.00013 0.00000 0.00122 0.00120 -0.98083 D28 3.06231 -0.00021 0.00000 -0.01238 -0.01233 3.04998 D29 3.06971 -0.00038 0.00000 -0.00429 -0.00428 3.06543 D30 1.13267 0.00022 0.00000 0.00013 0.00011 1.13279 D31 -1.10618 -0.00012 0.00000 -0.01347 -0.01341 -1.11959 D32 -1.16079 -0.00038 0.00000 -0.00148 -0.00150 -1.16229 D33 -3.09782 0.00021 0.00000 0.00293 0.00290 -3.09493 D34 0.94651 -0.00012 0.00000 -0.01066 -0.01063 0.93588 D35 0.00090 -0.00002 0.00000 -0.00304 -0.00304 -0.00214 D36 2.17753 -0.00001 0.00000 -0.00225 -0.00233 2.17520 D37 -2.06004 -0.00002 0.00000 -0.00532 -0.00534 -2.06538 D38 -2.17546 0.00001 0.00000 -0.00362 -0.00354 -2.17900 D39 0.00117 0.00002 0.00000 -0.00284 -0.00283 -0.00166 D40 2.04678 0.00001 0.00000 -0.00590 -0.00584 2.04094 D41 2.06141 0.00002 0.00000 0.00123 0.00126 2.06268 D42 -2.04514 0.00002 0.00000 0.00202 0.00197 -2.04317 D43 0.00048 0.00001 0.00000 -0.00105 -0.00104 -0.00057 D44 -0.61932 0.00004 0.00000 -0.00258 -0.00261 -0.62194 D45 1.57501 -0.00012 0.00000 -0.00218 -0.00224 1.57277 D46 -2.64187 0.00002 0.00000 -0.00134 -0.00134 -2.64321 D47 -0.56581 -0.00004 0.00000 0.00528 0.00529 -0.56053 D48 2.97711 -0.00007 0.00000 -0.00059 -0.00059 2.97652 D49 1.20615 -0.00007 0.00000 0.00010 0.00012 1.20627 D50 -2.74757 0.00009 0.00000 0.00741 0.00741 -2.74016 D51 0.79535 0.00007 0.00000 0.00154 0.00153 0.79688 D52 -0.97561 0.00007 0.00000 0.00223 0.00224 -0.97337 D53 1.51407 0.00006 0.00000 0.01059 0.01060 1.52467 D54 -1.22620 0.00003 0.00000 0.00471 0.00472 -1.22147 D55 -2.99716 0.00003 0.00000 0.00540 0.00543 -2.99173 D56 -1.57325 0.00008 0.00000 -0.00548 -0.00538 -1.57863 D57 0.62133 -0.00009 0.00000 -0.00519 -0.00513 0.61620 D58 2.64383 -0.00003 0.00000 -0.00700 -0.00696 2.63687 D59 0.97934 -0.00006 0.00000 0.00738 0.00735 0.98670 D60 -0.95869 0.00062 0.00000 0.01546 0.01544 -0.94325 D61 -3.06363 0.00011 0.00000 0.01577 0.01582 -3.04781 D62 -1.13540 -0.00011 0.00000 0.00745 0.00742 -1.12799 D63 -3.07344 0.00057 0.00000 0.01553 0.01550 -3.05793 D64 1.10481 0.00005 0.00000 0.01584 0.01588 1.12069 D65 3.09506 -0.00017 0.00000 0.00377 0.00376 3.09882 D66 1.15703 0.00051 0.00000 0.01185 0.01185 1.16888 D67 -0.94791 0.00000 0.00000 0.01216 0.01222 -0.93568 D68 -0.33351 -0.00007 0.00000 0.00542 0.00530 -0.32821 D69 0.33076 0.00007 0.00000 0.00340 0.00347 0.33423 D70 -1.84547 0.00047 0.00000 0.00047 0.00047 -1.84500 D71 0.08254 0.00042 0.00000 -0.00457 -0.00461 0.07793 D72 2.85006 0.00014 0.00000 -0.02016 -0.02008 2.82998 D73 1.30134 -0.00032 0.00000 -0.07098 -0.07104 1.23030 D74 -3.05384 -0.00038 0.00000 -0.07602 -0.07611 -3.12996 D75 -0.28632 -0.00065 0.00000 -0.09161 -0.09158 -0.37790 D76 -0.14408 -0.00004 0.00000 0.02871 0.02864 -0.11545 D77 2.99286 0.00068 0.00000 0.09251 0.09233 3.08518 D78 0.00175 -0.00005 0.00000 -0.00499 -0.00496 -0.00321 D79 1.77737 -0.00058 0.00000 -0.02493 -0.02496 1.75240 D80 -1.77067 -0.00056 0.00000 -0.03144 -0.03148 -1.80215 D81 -1.77063 0.00006 0.00000 0.00114 0.00125 -1.76938 D82 0.00498 -0.00046 0.00000 -0.01881 -0.01876 -0.01377 D83 2.74013 -0.00044 0.00000 -0.02532 -0.02528 2.71486 D84 1.77382 0.00038 0.00000 0.02271 0.02285 1.79667 D85 -2.73375 -0.00015 0.00000 0.00276 0.00284 -2.73091 D86 0.00140 -0.00013 0.00000 -0.00375 -0.00368 -0.00228 D87 0.66219 -0.00001 0.00000 -0.00913 -0.00884 0.65336 D88 2.31539 0.00023 0.00000 -0.00140 -0.00143 2.31396 D89 -1.27426 -0.00028 0.00000 -0.02301 -0.02297 -1.29723 D90 1.83695 0.00032 0.00000 0.02986 0.03004 1.86699 D91 -1.26910 -0.00071 0.00000 -0.02734 -0.02731 -1.29640 D92 -0.09067 0.00033 0.00000 0.03526 0.03539 -0.05529 D93 3.08646 -0.00069 0.00000 -0.02193 -0.02195 3.06451 D94 -2.85587 0.00042 0.00000 0.04060 0.04079 -2.81508 D95 0.32127 -0.00060 0.00000 -0.01660 -0.01655 0.30471 D96 -0.66060 -0.00002 0.00000 0.00417 0.00399 -0.65661 D97 1.27478 0.00045 0.00000 0.02113 0.02105 1.29583 D98 -2.31819 0.00024 0.00000 0.01398 0.01385 -2.30434 D99 0.14702 -0.00025 0.00000 -0.03982 -0.03975 0.10727 D100 -3.02630 0.00071 0.00000 0.01134 0.01138 -3.01492 Item Value Threshold Converged? Maximum Force 0.001918 0.000450 NO RMS Force 0.000433 0.000300 NO Maximum Displacement 0.074601 0.001800 NO RMS Displacement 0.013574 0.001200 NO Predicted change in Energy=-2.898412D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.823971 -0.699807 1.434215 2 6 0 0.828878 0.696892 1.432893 3 6 0 1.285986 1.357306 0.322452 4 6 0 2.417594 0.769767 -0.500285 5 6 0 2.409745 -0.789584 -0.500542 6 6 0 1.274244 -1.365379 0.324276 7 1 0 1.129943 2.416636 0.241332 8 1 0 2.398042 1.157069 -1.509954 9 1 0 2.384610 -1.176856 -1.510490 10 1 0 1.108256 -2.423389 0.246194 11 1 0 0.267517 -1.225037 2.185101 12 1 0 0.276856 1.227656 2.183427 13 1 0 3.332717 -1.146363 -0.055201 14 1 0 3.343814 1.117269 -0.054326 15 6 0 -1.431719 1.152546 -0.251434 16 6 0 -0.311583 0.683019 -1.097206 17 6 0 -0.317090 -0.685507 -1.091337 18 6 0 -1.429364 -1.139713 -0.226074 19 1 0 0.097594 1.320891 -1.845507 20 1 0 0.086353 -1.329951 -1.837141 21 8 0 -2.001892 0.011851 0.311344 22 8 0 -1.845728 -2.230607 0.011559 23 8 0 -1.805868 2.251601 0.016825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396708 0.000000 3 C 2.383525 1.370465 0.000000 4 C 2.905438 2.503299 1.517442 0.000000 5 C 2.503203 2.906359 2.559158 1.559371 0.000000 6 C 1.370291 2.383347 2.722711 2.558514 1.516980 7 H 3.350941 2.113760 1.073830 2.218156 3.531022 8 H 3.820186 3.366659 2.152783 1.081581 2.192831 9 H 3.366668 3.820305 3.314909 2.193386 1.081945 10 H 2.112569 3.349994 3.785639 3.530983 2.218290 11 H 1.072072 2.138867 3.342939 3.976603 3.462866 12 H 2.139104 1.072259 2.120939 3.463340 3.977708 13 H 2.951539 3.446916 3.255778 2.169586 1.085126 14 H 3.444870 2.951854 2.105762 1.085136 2.169720 15 C 3.370573 2.855674 2.785174 3.876294 4.311701 16 C 3.099965 2.775292 2.241053 2.795040 3.151221 17 C 2.771397 3.097742 2.956643 3.153674 2.792042 18 C 2.833301 3.350364 3.729492 4.303532 3.864800 19 H 3.920130 3.416439 2.472579 2.737839 3.407210 20 H 3.412175 3.918234 3.650248 3.410379 2.734346 21 O 3.122947 3.120962 3.552536 4.556866 4.556753 22 O 3.390367 4.212357 4.772568 5.238333 4.521929 23 O 4.199507 3.371091 3.233069 4.505648 5.223779 6 7 8 9 10 6 C 0.000000 7 H 3.785676 0.000000 8 H 3.315127 2.502316 0.000000 9 H 2.152863 4.190018 2.333964 0.000000 10 H 1.073795 4.840077 4.191335 2.503770 0.000000 11 H 2.120346 4.217084 4.885387 4.259319 2.429455 12 H 3.342911 2.431700 4.259751 4.885624 4.215949 13 H 2.104586 4.199418 2.880230 1.737153 2.582608 14 H 3.254228 2.583987 1.736353 2.881579 4.198130 15 C 3.740805 2.898768 4.031248 4.644965 4.414343 16 C 2.954893 2.622043 2.781574 3.301424 3.670210 17 C 2.235740 3.673310 3.307910 2.777822 2.615500 18 C 2.768268 4.406375 4.644630 4.024612 2.882773 19 H 3.648083 2.573188 2.330556 3.403148 4.406392 20 H 2.466590 4.409768 3.411192 2.326398 2.565186 21 O 3.553870 3.949213 4.897761 4.896274 3.950653 22 O 3.252789 5.523068 5.639231 4.617659 2.969552 23 O 4.760689 2.949004 4.604554 5.625577 5.513644 11 12 13 14 15 11 H 0.000000 12 H 2.452711 0.000000 13 H 3.797447 4.470538 0.000000 14 H 4.468225 3.798151 2.263660 0.000000 15 C 3.804866 2.975469 5.293708 4.779729 0.000000 16 C 3.840517 3.377194 4.208722 3.825977 1.480030 17 C 3.371633 3.838886 3.821919 4.210417 2.307872 18 C 2.949652 3.784351 4.765150 5.282678 2.292400 19 H 4.770369 4.033997 4.445061 3.713184 2.215447 20 H 4.027687 4.768922 3.707816 4.447288 3.313880 21 O 3.192346 3.189916 5.471186 5.471036 1.393916 22 O 3.193941 4.602385 5.291156 6.176079 3.418522 23 O 4.592097 3.174959 6.160877 5.273613 1.191584 16 17 18 19 20 16 C 0.000000 17 C 1.368550 0.000000 18 C 2.308821 1.480587 0.000000 19 H 1.065017 2.183202 3.317941 0.000000 20 H 2.181263 1.065034 2.220163 2.650880 0.000000 21 O 2.300353 2.300518 1.393810 3.282291 3.282863 22 O 3.474503 2.437303 1.191586 4.454024 2.821667 23 O 2.436062 3.474347 3.420784 2.820934 4.454796 21 22 23 21 O 0.000000 22 O 2.267791 0.000000 23 O 2.267520 4.482388 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.809104 -0.699983 1.429619 2 6 0 0.811712 0.696722 1.428917 3 6 0 1.259511 1.358394 0.315435 4 6 0 2.385962 0.773090 -0.515925 5 6 0 2.380666 -0.786271 -0.516858 6 6 0 1.252243 -1.364307 0.316066 7 1 0 1.101137 2.417504 0.235970 8 1 0 2.358307 1.160822 -1.525240 9 1 0 2.348695 -1.173121 -1.526773 10 1 0 1.087415 -2.422553 0.238717 11 1 0 0.259080 -1.226470 2.184353 12 1 0 0.264389 1.226235 2.183763 13 1 0 3.307491 -1.141739 -0.078524 14 1 0 3.314885 1.121908 -0.076666 15 6 0 -1.462026 1.149436 -0.238429 16 6 0 -0.347410 0.682136 -1.092683 17 6 0 -0.350632 -0.686400 -1.087418 18 6 0 -1.455728 -1.142827 -0.214164 19 1 0 0.055175 1.321021 -1.843691 20 1 0 0.048338 -1.329840 -1.836488 21 8 0 -2.026151 0.007549 0.328016 22 8 0 -1.868535 -2.234512 0.026029 23 8 0 -1.835980 2.247752 0.033107 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2375868 0.8950396 0.6719339 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.5538801979 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.94D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\Regio\DW_ENDORTS_OPT21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000676 0.001392 0.002733 Ang= 0.36 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.610013300 A.U. after 13 cycles NFock= 13 Conv=0.50D-08 -V/T= 2.0019 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 0.000380889 -0.000436707 -0.000165102 2 6 0.000619711 0.001048120 -0.000208888 3 6 -0.000184589 -0.000575273 0.001049868 4 6 -0.000070412 0.000536250 -0.000521576 5 6 0.000237938 -0.000584379 -0.000587103 6 6 0.000051977 0.000200926 0.001015884 7 1 -0.000141146 0.000018020 -0.000053832 8 1 -0.000444154 0.000124024 -0.000178497 9 1 -0.000374893 -0.000038300 0.000105456 10 1 0.000132512 -0.000166192 -0.000137758 11 1 -0.000122515 -0.000042621 0.000086290 12 1 -0.000177867 -0.000065621 -0.000236754 13 1 0.000016267 0.000336203 0.000194188 14 1 -0.000093716 -0.000328458 0.000329550 15 6 0.004562908 0.001025904 0.007604192 16 6 -0.001864284 -0.000207451 -0.002560954 17 6 0.000691334 0.000213749 0.000090732 18 6 -0.004596587 -0.000032821 -0.004523444 19 1 0.000923660 -0.000239507 0.000026414 20 1 0.000589810 -0.000446496 0.000567581 21 8 0.001613288 -0.000176866 -0.000011106 22 8 0.001071256 -0.000737695 0.001228718 23 8 -0.002821385 0.000575191 -0.003113860 ------------------------------------------------------------------- Cartesian Forces: Max 0.007604192 RMS 0.001542708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002074590 RMS 0.000426605 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04143 0.00050 0.00748 0.01146 0.01310 Eigenvalues --- 0.01508 0.02026 0.02187 0.02364 0.02450 Eigenvalues --- 0.02798 0.03188 0.03484 0.03657 0.03728 Eigenvalues --- 0.03929 0.04344 0.04903 0.04994 0.05255 Eigenvalues --- 0.05286 0.05470 0.06118 0.06604 0.06780 Eigenvalues --- 0.07145 0.07736 0.07981 0.08643 0.09502 Eigenvalues --- 0.09702 0.11097 0.11444 0.13998 0.15339 Eigenvalues --- 0.15623 0.17343 0.21796 0.24975 0.25140 Eigenvalues --- 0.26408 0.27260 0.29495 0.29582 0.29950 Eigenvalues --- 0.30880 0.30931 0.31344 0.32492 0.33251 Eigenvalues --- 0.33386 0.33410 0.33519 0.33579 0.34598 Eigenvalues --- 0.35888 0.37514 0.42891 0.44622 0.45131 Eigenvalues --- 0.51545 0.95550 0.95679 Eigenvectors required to have negative eigenvalues: R8 R16 D5 D11 D47 1 -0.54355 -0.52623 0.15807 -0.14526 -0.14386 D17 D53 D19 D18 D50 1 0.13975 -0.13438 0.13211 0.12097 -0.12032 RFO step: Lambda0=8.504061317D-06 Lambda=-8.72734944D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01938953 RMS(Int)= 0.00054500 Iteration 2 RMS(Cart)= 0.00051395 RMS(Int)= 0.00029341 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00029341 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63939 0.00059 0.00000 -0.00181 -0.00188 2.63752 R2 2.58947 -0.00010 0.00000 0.00309 0.00308 2.59255 R3 2.02592 0.00014 0.00000 -0.00007 -0.00007 2.02585 R4 2.58980 -0.00069 0.00000 0.00145 0.00140 2.59120 R5 2.02628 -0.00011 0.00000 -0.00082 -0.00082 2.02545 R6 2.86755 0.00023 0.00000 -0.00101 -0.00151 2.86604 R7 2.02924 0.00004 0.00000 -0.00051 -0.00051 2.02873 R8 4.23498 0.00006 0.00000 0.00855 0.00860 4.24357 R9 2.94678 0.00018 0.00000 -0.00002 0.00009 2.94688 R10 2.04389 0.00016 0.00000 -0.00133 -0.00153 2.04236 R11 2.05061 -0.00005 0.00000 -0.00017 -0.00017 2.05044 R12 2.86668 -0.00004 0.00000 0.00056 0.00035 2.86702 R13 2.04458 -0.00010 0.00000 -0.00226 -0.00241 2.04217 R14 2.05059 -0.00002 0.00000 -0.00001 -0.00001 2.05058 R15 2.02918 0.00015 0.00000 0.00000 0.00000 2.02918 R16 4.22494 0.00066 0.00000 0.00883 0.00888 4.23382 R17 4.40411 -0.00049 0.00000 0.16008 0.16032 4.56443 R18 4.39625 -0.00012 0.00000 0.13690 0.13707 4.53332 R19 2.79685 0.00098 0.00000 0.00329 0.00342 2.80027 R20 2.63412 0.00004 0.00000 -0.00005 0.00017 2.63429 R21 2.25177 0.00072 0.00000 0.00109 0.00109 2.25286 R22 2.58618 0.00054 0.00000 0.00416 0.00396 2.59014 R23 2.01259 0.00010 0.00000 0.00214 0.00230 2.01489 R24 2.79790 0.00022 0.00000 -0.00011 -0.00034 2.79756 R25 2.01262 0.00005 0.00000 0.00156 0.00170 2.01433 R26 2.63392 0.00010 0.00000 0.00021 0.00025 2.63416 R27 2.25177 0.00055 0.00000 0.00084 0.00084 2.25261 A1 2.07578 -0.00002 0.00000 -0.00026 -0.00030 2.07548 A2 2.08565 0.00000 0.00000 -0.00054 -0.00052 2.08513 A3 2.09431 0.00002 0.00000 0.00103 0.00104 2.09535 A4 2.07582 0.00003 0.00000 -0.00074 -0.00082 2.07500 A5 2.08578 0.00000 0.00000 -0.00026 -0.00022 2.08556 A6 2.09478 -0.00006 0.00000 0.00027 0.00031 2.09509 A7 2.09609 0.00005 0.00000 -0.00323 -0.00312 2.09297 A8 2.08074 -0.00005 0.00000 0.00046 0.00044 2.08117 A9 1.70169 0.00017 0.00000 -0.00385 -0.00381 1.69789 A10 2.03686 0.00002 0.00000 0.00151 0.00142 2.03828 A11 1.64251 -0.00014 0.00000 0.01316 0.01309 1.65560 A12 1.71669 -0.00008 0.00000 -0.00601 -0.00600 1.71069 A13 1.96440 0.00001 0.00000 -0.00049 -0.00050 1.96390 A14 1.93265 0.00010 0.00000 0.00294 0.00249 1.93514 A15 1.86472 -0.00005 0.00000 -0.00370 -0.00366 1.86105 A16 1.93675 -0.00003 0.00000 0.00321 0.00357 1.94032 A17 1.90138 -0.00016 0.00000 -0.00256 -0.00255 1.89883 A18 1.85918 0.00013 0.00000 0.00023 0.00026 1.85944 A19 1.96410 -0.00001 0.00000 -0.00015 -0.00022 1.96388 A20 1.93714 0.00012 0.00000 0.00114 0.00140 1.93854 A21 1.90121 -0.00016 0.00000 -0.00231 -0.00231 1.89891 A22 1.93295 -0.00008 0.00000 0.00380 0.00351 1.93646 A23 1.86369 0.00002 0.00000 -0.00124 -0.00117 1.86252 A24 1.85998 0.00011 0.00000 -0.00156 -0.00154 1.85843 A25 2.09673 -0.00001 0.00000 -0.00433 -0.00430 2.09243 A26 2.07908 0.00015 0.00000 0.00352 0.00348 2.08256 A27 1.70246 0.00012 0.00000 -0.00047 -0.00041 1.70205 A28 2.03774 -0.00015 0.00000 -0.00127 -0.00126 2.03648 A29 1.64395 -0.00012 0.00000 0.01079 0.01074 1.65469 A30 1.71485 0.00002 0.00000 -0.00516 -0.00517 1.70968 A31 1.74916 0.00002 0.00000 -0.00722 -0.00745 1.74171 A32 1.74932 0.00021 0.00000 -0.00418 -0.00439 1.74493 A33 1.85531 -0.00080 0.00000 -0.00018 -0.00101 1.85430 A34 2.29015 0.00047 0.00000 0.00451 0.00287 2.29302 A35 2.13585 0.00046 0.00000 0.00122 -0.00042 2.13543 A36 1.65295 -0.00058 0.00000 -0.03754 -0.03794 1.61502 A37 1.87656 0.00014 0.00000 0.00094 0.00096 1.87752 A38 1.56180 0.00004 0.00000 0.04383 0.04415 1.60595 A39 1.88782 0.00022 0.00000 -0.00035 -0.00019 1.88763 A40 2.09703 0.00022 0.00000 0.00075 0.00130 2.09834 A41 2.21865 -0.00028 0.00000 -0.00649 -0.00736 2.21129 A42 1.87962 -0.00027 0.00000 -0.00373 -0.00380 1.87582 A43 1.64225 0.00053 0.00000 -0.01133 -0.01151 1.63073 A44 1.56056 -0.00005 0.00000 0.03977 0.03996 1.60052 A45 1.88841 0.00002 0.00000 -0.00101 -0.00102 1.88739 A46 2.21499 0.00027 0.00000 0.00243 0.00175 2.21674 A47 2.10387 -0.00039 0.00000 -0.01437 -0.01423 2.08965 A48 1.85507 -0.00040 0.00000 0.00039 -0.00024 1.85482 A49 2.29147 -0.00013 0.00000 0.00061 0.00001 2.29149 A50 2.13644 0.00056 0.00000 0.00022 -0.00038 2.13606 A51 1.80901 0.00012 0.00000 -0.05302 -0.05290 1.75611 A52 1.80913 -0.00003 0.00000 -0.04672 -0.04654 1.76259 A53 1.93095 0.00095 0.00000 0.00041 0.00102 1.93197 D1 -0.00192 0.00001 0.00000 0.00057 0.00053 -0.00138 D2 2.89314 -0.00009 0.00000 -0.00269 -0.00270 2.89044 D3 -2.89402 0.00003 0.00000 -0.00058 -0.00061 -2.89463 D4 0.00104 -0.00008 0.00000 -0.00384 -0.00385 -0.00281 D5 0.59794 -0.00004 0.00000 0.00773 0.00769 0.60564 D6 -2.94838 -0.00010 0.00000 0.00169 0.00168 -2.94670 D7 -1.13569 0.00004 0.00000 -0.00371 -0.00371 -1.13940 D8 -2.79441 -0.00005 0.00000 0.00865 0.00862 -2.78579 D9 -0.05754 -0.00012 0.00000 0.00261 0.00260 -0.05494 D10 1.75515 0.00002 0.00000 -0.00278 -0.00279 1.75236 D11 -0.59588 0.00005 0.00000 -0.00941 -0.00938 -0.60526 D12 2.95028 -0.00001 0.00000 -0.00629 -0.00625 2.94403 D13 1.13544 0.00000 0.00000 0.00301 0.00300 1.13844 D14 2.79354 0.00015 0.00000 -0.00605 -0.00605 2.78749 D15 0.05652 0.00009 0.00000 -0.00294 -0.00292 0.05360 D16 -1.75832 0.00009 0.00000 0.00637 0.00633 -1.75199 D17 0.56287 -0.00004 0.00000 0.00870 0.00871 0.57158 D18 2.74198 0.00001 0.00000 0.01483 0.01497 2.75695 D19 -1.52337 0.00019 0.00000 0.01453 0.01449 -1.50888 D20 -2.97345 0.00000 0.00000 0.00546 0.00546 -2.96799 D21 -0.79433 0.00004 0.00000 0.01158 0.01172 -0.78261 D22 1.22350 0.00023 0.00000 0.01129 0.01125 1.23474 D23 -1.20203 -0.00016 0.00000 0.00586 0.00586 -1.19617 D24 0.97709 -0.00012 0.00000 0.01198 0.01212 0.98921 D25 2.99492 0.00006 0.00000 0.01169 0.01164 3.00656 D26 0.95181 -0.00005 0.00000 -0.02254 -0.02224 0.92957 D27 -0.98083 -0.00010 0.00000 -0.00852 -0.00853 -0.98936 D28 3.04998 0.00016 0.00000 -0.01925 -0.01934 3.03064 D29 3.06543 0.00000 0.00000 -0.02387 -0.02347 3.04196 D30 1.13279 -0.00005 0.00000 -0.00985 -0.00976 1.12303 D31 -1.11959 0.00021 0.00000 -0.02058 -0.02057 -1.14016 D32 -1.16229 -0.00002 0.00000 -0.02060 -0.02033 -1.18262 D33 -3.09493 -0.00007 0.00000 -0.00657 -0.00662 -3.10155 D34 0.93588 0.00019 0.00000 -0.01731 -0.01743 0.91845 D35 -0.00214 0.00005 0.00000 -0.00022 -0.00023 -0.00237 D36 2.17520 0.00003 0.00000 0.00557 0.00533 2.18053 D37 -2.06538 0.00014 0.00000 0.00293 0.00286 -2.06252 D38 -2.17900 -0.00007 0.00000 -0.00620 -0.00591 -2.18492 D39 -0.00166 -0.00009 0.00000 -0.00042 -0.00035 -0.00202 D40 2.04094 0.00002 0.00000 -0.00306 -0.00282 2.03812 D41 2.06268 -0.00012 0.00000 -0.00680 -0.00675 2.05592 D42 -2.04317 -0.00014 0.00000 -0.00102 -0.00119 -2.04436 D43 -0.00057 -0.00003 0.00000 -0.00366 -0.00366 -0.00423 D44 -0.62194 0.00002 0.00000 -0.00682 -0.00709 -0.62903 D45 1.57277 0.00008 0.00000 -0.00289 -0.00321 1.56956 D46 -2.64321 -0.00005 0.00000 -0.00407 -0.00417 -2.64738 D47 -0.56053 0.00005 0.00000 -0.00735 -0.00731 -0.56783 D48 2.97652 0.00004 0.00000 -0.00255 -0.00254 2.97398 D49 1.20627 0.00010 0.00000 -0.00218 -0.00213 1.20414 D50 -2.74016 -0.00005 0.00000 -0.01167 -0.01170 -2.75187 D51 0.79688 -0.00005 0.00000 -0.00687 -0.00694 0.78995 D52 -0.97337 0.00001 0.00000 -0.00650 -0.00653 -0.97990 D53 1.52467 -0.00014 0.00000 -0.01108 -0.01102 1.51365 D54 -1.22147 -0.00015 0.00000 -0.00628 -0.00625 -1.22772 D55 -2.99173 -0.00009 0.00000 -0.00591 -0.00584 -2.99757 D56 -1.57863 0.00012 0.00000 0.00028 0.00053 -1.57810 D57 0.61620 0.00014 0.00000 0.00376 0.00393 0.62012 D58 2.63687 0.00017 0.00000 0.00336 0.00346 2.64033 D59 0.98670 -0.00020 0.00000 -0.00434 -0.00427 0.98242 D60 -0.94325 -0.00037 0.00000 0.00163 0.00171 -0.94154 D61 -3.04781 0.00001 0.00000 0.01333 0.01329 -3.03453 D62 -1.12799 -0.00018 0.00000 -0.00199 -0.00197 -1.12996 D63 -3.05793 -0.00035 0.00000 0.00399 0.00401 -3.05393 D64 1.12069 0.00003 0.00000 0.01569 0.01559 1.13628 D65 3.09882 -0.00001 0.00000 -0.00205 -0.00201 3.09682 D66 1.16888 -0.00017 0.00000 0.00392 0.00397 1.17285 D67 -0.93568 0.00020 0.00000 0.01562 0.01555 -0.92013 D68 -0.32821 0.00003 0.00000 0.02242 0.02212 -0.30609 D69 0.33423 -0.00002 0.00000 -0.01862 -0.01833 0.31590 D70 -1.84500 -0.00078 0.00000 -0.00891 -0.00912 -1.85412 D71 0.07793 -0.00080 0.00000 -0.02223 -0.02222 0.05570 D72 2.82998 -0.00051 0.00000 -0.03794 -0.03826 2.79172 D73 1.23030 0.00165 0.00000 0.08892 0.08887 1.31917 D74 -3.12996 0.00163 0.00000 0.07559 0.07577 -3.05419 D75 -0.37790 0.00193 0.00000 0.05989 0.05973 -0.31817 D76 -0.11545 0.00010 0.00000 0.00031 0.00025 -0.11520 D77 3.08518 -0.00207 0.00000 -0.08697 -0.08694 2.99824 D78 -0.00321 0.00008 0.00000 0.00682 0.00676 0.00355 D79 1.75240 0.00058 0.00000 -0.00774 -0.00800 1.74440 D80 -1.80215 0.00023 0.00000 -0.04484 -0.04509 -1.84724 D81 -1.76938 0.00059 0.00000 0.04868 0.04889 -1.72049 D82 -0.01377 0.00109 0.00000 0.03412 0.03413 0.02036 D83 2.71486 0.00075 0.00000 -0.00298 -0.00296 2.71190 D84 1.79667 0.00011 0.00000 0.06355 0.06359 1.86026 D85 -2.73091 0.00061 0.00000 0.04899 0.04883 -2.68208 D86 -0.00228 0.00026 0.00000 0.01190 0.01175 0.00947 D87 0.65336 0.00003 0.00000 -0.01715 -0.01619 0.63717 D88 2.31396 -0.00061 0.00000 -0.03504 -0.03425 2.27971 D89 -1.29723 -0.00010 0.00000 -0.05202 -0.05121 -1.34844 D90 1.86699 -0.00109 0.00000 -0.04231 -0.04245 1.82454 D91 -1.29640 0.00058 0.00000 0.02309 0.02307 -1.27334 D92 -0.05529 -0.00100 0.00000 -0.03386 -0.03390 -0.08918 D93 3.06451 0.00066 0.00000 0.03154 0.03162 3.09612 D94 -2.81508 -0.00086 0.00000 -0.00400 -0.00416 -2.81924 D95 0.30471 0.00080 0.00000 0.06140 0.06135 0.36606 D96 -0.65661 0.00004 0.00000 0.01521 0.01440 -0.64221 D97 1.29583 -0.00026 0.00000 0.04315 0.04281 1.33864 D98 -2.30434 -0.00053 0.00000 0.00537 0.00524 -2.29910 D99 0.10727 0.00058 0.00000 0.01992 0.02004 0.12731 D100 -3.01492 -0.00089 0.00000 -0.03829 -0.03826 -3.05318 Item Value Threshold Converged? Maximum Force 0.002075 0.000450 NO RMS Force 0.000427 0.000300 NO Maximum Displacement 0.091680 0.001800 NO RMS Displacement 0.019459 0.001200 NO Predicted change in Energy=-4.848910D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.812764 -0.695314 1.425533 2 6 0 0.821466 0.700371 1.423011 3 6 0 1.286009 1.357927 0.313044 4 6 0 2.427399 0.768309 -0.493047 5 6 0 2.416000 -0.791070 -0.492476 6 6 0 1.267625 -1.363528 0.317038 7 1 0 1.128717 2.416358 0.226366 8 1 0 2.428728 1.158283 -1.501007 9 1 0 2.409599 -1.179920 -1.500745 10 1 0 1.099670 -2.420905 0.234700 11 1 0 0.251695 -1.217865 2.174801 12 1 0 0.265120 1.232887 2.168472 13 1 0 3.331207 -1.147286 -0.030969 14 1 0 3.345722 1.111359 -0.027941 15 6 0 -1.400361 1.151792 -0.210119 16 6 0 -0.317577 0.685651 -1.107972 17 6 0 -0.322873 -0.684983 -1.107554 18 6 0 -1.426299 -1.141346 -0.232459 19 1 0 0.049079 1.321176 -1.881616 20 1 0 0.044529 -1.328285 -1.873972 21 8 0 -1.963349 0.005844 0.349435 22 8 0 -1.823095 -2.234881 0.027674 23 8 0 -1.808900 2.245739 0.029925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395715 0.000000 3 C 2.382728 1.371206 0.000000 4 C 2.903478 2.500982 1.516642 0.000000 5 C 2.501658 2.904484 2.558111 1.559420 0.000000 6 C 1.371921 2.383676 2.721520 2.558523 1.517164 7 H 3.349676 2.114468 1.073560 2.218152 3.530075 8 H 3.822537 3.367915 2.153240 1.080770 2.194828 9 H 3.368653 3.821781 3.315562 2.193482 1.080672 10 H 2.116143 3.351395 3.784235 3.530377 2.217627 11 H 1.072036 2.137629 3.342252 3.974416 3.461320 12 H 2.137717 1.071824 2.121430 3.460487 3.975341 13 H 2.944186 3.438996 3.252272 2.167923 1.085119 14 H 3.434025 2.940415 2.102257 1.085046 2.167813 15 C 3.314375 2.794174 2.744590 3.857311 4.291742 16 C 3.098933 2.775520 2.245603 2.814224 3.167331 17 C 2.776023 3.103623 2.963120 3.170752 2.809092 18 C 2.821575 3.344391 3.728345 4.308790 3.866983 19 H 3.947997 3.450005 2.519499 2.808948 3.463179 20 H 3.446385 3.948313 3.679681 3.461319 2.796606 21 O 3.058825 3.064331 3.519628 4.535393 4.530185 22 O 3.357384 4.190032 4.759857 5.230391 4.508333 23 O 4.179789 3.353755 3.232156 4.516916 5.229234 6 7 8 9 10 6 C 0.000000 7 H 3.783524 0.000000 8 H 3.318580 2.501319 0.000000 9 H 2.154566 4.190082 2.338281 0.000000 10 H 1.073795 4.837358 4.194003 2.503543 0.000000 11 H 2.122407 4.215821 4.888467 4.262350 2.435232 12 H 3.342782 2.432731 4.260498 4.887083 4.217362 13 H 2.103864 4.197231 2.879432 1.735128 2.583108 14 H 3.250010 2.585113 1.735800 2.880180 4.194117 15 C 3.704440 2.861099 4.040836 4.649558 4.383170 16 C 2.956798 2.620606 2.814258 3.327479 3.669067 17 C 2.240439 3.674884 3.335227 2.804633 2.615091 18 C 2.758357 4.404076 4.664626 4.040315 2.869848 19 H 3.677848 2.609335 2.415394 3.460144 4.425574 20 H 2.509528 4.428232 3.465044 2.398930 2.598776 21 O 3.509333 3.922575 4.903324 4.894065 3.909521 22 O 3.224211 5.512413 5.650524 4.622197 2.935987 23 O 4.751236 2.949118 4.635062 5.645690 5.502661 11 12 13 14 15 11 H 0.000000 12 H 2.450797 0.000000 13 H 3.788641 4.461352 0.000000 14 H 4.455374 3.785381 2.258693 0.000000 15 C 3.745985 2.904841 5.263610 4.749750 0.000000 16 C 3.837192 3.372550 4.222940 3.842845 1.481839 17 C 3.374603 3.841394 3.837325 4.225044 2.310868 18 C 2.935373 3.776553 4.761775 5.280974 2.293393 19 H 4.789812 4.056807 4.504505 3.787874 2.218889 20 H 4.055573 4.790576 3.772489 4.500841 3.317664 21 O 3.120231 3.127396 5.432011 5.436065 1.394006 22 O 3.154239 4.579200 5.268124 6.157685 3.421228 23 O 4.565424 3.146556 6.159304 5.278286 1.192160 16 17 18 19 20 16 C 0.000000 17 C 1.370645 0.000000 18 C 2.309482 1.480408 0.000000 19 H 1.066233 2.182245 3.310660 0.000000 20 H 2.184907 1.065936 2.211978 2.649477 0.000000 21 O 2.301030 2.300265 1.393940 3.279870 3.279484 22 O 3.476462 2.437538 1.192030 4.449266 2.815350 23 O 2.439821 3.477249 3.418709 2.821505 4.453501 21 22 23 21 O 0.000000 22 O 2.268050 0.000000 23 O 2.267834 4.480643 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.782626 -0.690676 1.424280 2 6 0 0.790718 0.704999 1.417471 3 6 0 1.254022 1.359349 0.305094 4 6 0 2.394975 0.767755 -0.500166 5 6 0 2.384256 -0.791619 -0.494804 6 6 0 1.236826 -1.362089 0.317449 7 1 0 1.096194 2.417441 0.215307 8 1 0 2.395269 1.154637 -1.509317 9 1 0 2.377159 -1.183562 -1.501870 10 1 0 1.069261 -2.419786 0.238498 11 1 0 0.222428 -1.211170 2.175629 12 1 0 0.234780 1.239557 2.161775 13 1 0 3.300015 -1.146022 -0.032994 14 1 0 3.313548 1.112627 -0.036904 15 6 0 -1.432707 1.150447 -0.215124 16 6 0 -0.350491 0.682024 -1.112474 17 6 0 -0.355190 -0.688605 -1.107849 18 6 0 -1.457665 -1.142759 -0.230410 19 1 0 0.015224 1.315332 -1.888378 20 1 0 0.011834 -1.334095 -1.872606 21 8 0 -1.994715 0.005977 0.348425 22 8 0 -1.853761 -2.235663 0.033416 23 8 0 -1.841516 2.244948 0.021915 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2374812 0.9013103 0.6757399 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.5224516314 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.90D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\Regio\DW_ENDORTS_OPT21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001347 0.001579 0.000100 Ang= 0.24 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.609672296 A.U. after 12 cycles NFock= 12 Conv=0.98D-08 -V/T= 2.0019 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 0.000830975 -0.001231558 -0.000244536 2 6 0.000752636 0.000347905 -0.000195441 3 6 -0.000209337 -0.000435518 -0.000357222 4 6 0.000083214 0.000457540 -0.000171016 5 6 0.000095611 -0.000221562 -0.000285667 6 6 -0.000323852 0.000576610 0.000076517 7 1 0.000111705 0.000256058 0.000131799 8 1 -0.000886078 0.000058583 -0.000748732 9 1 -0.001030685 -0.000267568 -0.000790925 10 1 -0.000036536 -0.000045514 0.000346843 11 1 -0.000266092 -0.000032004 -0.000181070 12 1 -0.000203911 0.000092846 0.000154354 13 1 -0.000042713 0.000205640 0.000272723 14 1 0.000129375 -0.000175017 0.000155154 15 6 -0.005929071 -0.000086473 -0.006056424 16 6 -0.000146591 -0.000161990 0.001295043 17 6 -0.002345074 0.000488698 -0.000987710 18 6 0.002324983 -0.000917708 0.004993195 19 1 0.002584586 0.000381227 0.002086123 20 1 0.002432614 0.000473331 0.000941083 21 8 0.001825150 0.000043050 0.000435251 22 8 -0.001590736 -0.000013335 -0.002153095 23 8 0.001839828 0.000206761 0.001283752 ------------------------------------------------------------------- Cartesian Forces: Max 0.006056424 RMS 0.001490589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001642620 RMS 0.000454696 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04139 0.00552 0.00766 0.01125 0.01317 Eigenvalues --- 0.01517 0.02101 0.02190 0.02398 0.02455 Eigenvalues --- 0.02825 0.03246 0.03549 0.03693 0.03749 Eigenvalues --- 0.03928 0.04832 0.04934 0.05068 0.05292 Eigenvalues --- 0.05342 0.05493 0.06137 0.06593 0.06777 Eigenvalues --- 0.07012 0.07716 0.08010 0.08618 0.09558 Eigenvalues --- 0.09788 0.11033 0.11430 0.13935 0.15331 Eigenvalues --- 0.15620 0.17399 0.21805 0.24998 0.25196 Eigenvalues --- 0.26458 0.27294 0.29578 0.29694 0.29982 Eigenvalues --- 0.30880 0.30932 0.31355 0.32493 0.33395 Eigenvalues --- 0.33403 0.33433 0.33543 0.33580 0.34613 Eigenvalues --- 0.35900 0.37522 0.42886 0.44638 0.45113 Eigenvalues --- 0.51554 0.95550 0.95680 Eigenvectors required to have negative eigenvalues: R8 R16 D5 D11 D47 1 -0.54656 -0.52767 0.15725 -0.14471 -0.14313 D17 D53 D19 D18 D50 1 0.13906 -0.13394 0.13159 0.12040 -0.11972 RFO step: Lambda0=2.850209764D-06 Lambda=-1.34242230D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02207558 RMS(Int)= 0.00060764 Iteration 2 RMS(Cart)= 0.00065190 RMS(Int)= 0.00024612 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00024612 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63752 0.00060 0.00000 0.00074 0.00062 2.63814 R2 2.59255 -0.00094 0.00000 -0.00208 -0.00213 2.59042 R3 2.02585 0.00003 0.00000 0.00010 0.00010 2.02596 R4 2.59120 -0.00006 0.00000 -0.00086 -0.00093 2.59027 R5 2.02545 0.00026 0.00000 0.00042 0.00042 2.02587 R6 2.86604 0.00000 0.00000 0.00209 0.00150 2.86753 R7 2.02873 0.00023 0.00000 0.00063 0.00063 2.02936 R8 4.24357 0.00031 0.00000 -0.02956 -0.02939 4.21418 R9 2.94688 0.00008 0.00000 0.00164 0.00175 2.94863 R10 2.04236 0.00021 0.00000 0.00197 0.00163 2.04399 R11 2.05044 0.00012 0.00000 -0.00028 -0.00028 2.05016 R12 2.86702 0.00041 0.00000 0.00095 0.00065 2.86768 R13 2.04217 0.00037 0.00000 0.00201 0.00176 2.04394 R14 2.05058 0.00001 0.00000 -0.00032 -0.00032 2.05026 R15 2.02918 0.00002 0.00000 0.00029 0.00029 2.02947 R16 4.23382 0.00006 0.00000 -0.01568 -0.01561 4.21821 R17 4.56443 -0.00098 0.00000 -0.20538 -0.20515 4.35928 R18 4.53332 -0.00124 0.00000 -0.17422 -0.17401 4.35932 R19 2.80027 -0.00037 0.00000 -0.00219 -0.00224 2.79803 R20 2.63429 0.00000 0.00000 0.00048 0.00053 2.63482 R21 2.25286 -0.00018 0.00000 -0.00085 -0.00085 2.25201 R22 2.59014 0.00008 0.00000 -0.00156 -0.00165 2.58850 R23 2.01489 -0.00036 0.00000 -0.00248 -0.00220 2.01269 R24 2.79756 0.00075 0.00000 -0.00048 -0.00048 2.79708 R25 2.01433 -0.00013 0.00000 -0.00206 -0.00180 2.01253 R26 2.63416 -0.00025 0.00000 0.00093 0.00103 2.63520 R27 2.25261 0.00007 0.00000 -0.00066 -0.00066 2.25195 A1 2.07548 -0.00008 0.00000 -0.00048 -0.00053 2.07494 A2 2.08513 0.00010 0.00000 0.00024 0.00028 2.08541 A3 2.09535 -0.00005 0.00000 -0.00015 -0.00013 2.09522 A4 2.07500 0.00001 0.00000 -0.00021 -0.00028 2.07472 A5 2.08556 -0.00003 0.00000 -0.00005 -0.00001 2.08555 A6 2.09509 0.00000 0.00000 0.00004 0.00008 2.09517 A7 2.09297 -0.00002 0.00000 0.00365 0.00380 2.09678 A8 2.08117 0.00013 0.00000 -0.00160 -0.00169 2.07949 A9 1.69789 0.00007 0.00000 0.01118 0.01125 1.70914 A10 2.03828 -0.00018 0.00000 -0.00301 -0.00307 2.03521 A11 1.65560 0.00005 0.00000 -0.01583 -0.01593 1.63966 A12 1.71069 0.00004 0.00000 0.00677 0.00678 1.71747 A13 1.96390 -0.00010 0.00000 -0.00098 -0.00100 1.96290 A14 1.93514 -0.00012 0.00000 -0.00263 -0.00318 1.93196 A15 1.86105 0.00009 0.00000 0.00260 0.00269 1.86374 A16 1.94032 0.00023 0.00000 -0.00037 0.00007 1.94039 A17 1.89883 -0.00011 0.00000 -0.00067 -0.00065 1.89818 A18 1.85944 0.00001 0.00000 0.00241 0.00243 1.86187 A19 1.96388 0.00000 0.00000 -0.00093 -0.00099 1.96289 A20 1.93854 0.00002 0.00000 0.00148 0.00177 1.94031 A21 1.89891 -0.00008 0.00000 -0.00081 -0.00080 1.89810 A22 1.93646 0.00005 0.00000 -0.00419 -0.00454 1.93192 A23 1.86252 -0.00006 0.00000 0.00156 0.00163 1.86416 A24 1.85843 0.00008 0.00000 0.00320 0.00325 1.86168 A25 2.09243 0.00012 0.00000 0.00420 0.00427 2.09670 A26 2.08256 -0.00016 0.00000 -0.00220 -0.00229 2.08027 A27 1.70205 0.00013 0.00000 0.00661 0.00669 1.70874 A28 2.03648 0.00000 0.00000 -0.00143 -0.00140 2.03508 A29 1.65469 -0.00010 0.00000 -0.01555 -0.01560 1.63908 A30 1.70968 0.00007 0.00000 0.00732 0.00729 1.71697 A31 1.74171 -0.00014 0.00000 0.00830 0.00790 1.74961 A32 1.74493 -0.00021 0.00000 0.00512 0.00478 1.74970 A33 1.85430 -0.00007 0.00000 -0.00161 -0.00192 1.85238 A34 2.29302 -0.00053 0.00000 0.00040 0.00029 2.29331 A35 2.13543 0.00065 0.00000 0.00216 0.00206 2.13749 A36 1.61502 0.00130 0.00000 0.03094 0.03056 1.64558 A37 1.87752 -0.00025 0.00000 0.00151 0.00147 1.87900 A38 1.60595 -0.00072 0.00000 -0.04904 -0.04871 1.55724 A39 1.88763 -0.00005 0.00000 0.00048 0.00047 1.88810 A40 2.09834 -0.00047 0.00000 0.00876 0.00935 2.10769 A41 2.21129 0.00042 0.00000 0.00196 0.00094 2.21223 A42 1.87582 0.00019 0.00000 0.00171 0.00164 1.87746 A43 1.63073 0.00010 0.00000 0.01789 0.01767 1.64840 A44 1.60052 -0.00054 0.00000 -0.04459 -0.04439 1.55613 A45 1.88739 0.00017 0.00000 0.00065 0.00064 1.88803 A46 2.21674 -0.00025 0.00000 -0.00185 -0.00275 2.21400 A47 2.08965 0.00023 0.00000 0.01604 0.01631 2.10596 A48 1.85482 -0.00058 0.00000 -0.00205 -0.00225 1.85258 A49 2.29149 0.00008 0.00000 0.00169 0.00161 2.29310 A50 2.13606 0.00056 0.00000 0.00143 0.00135 2.13740 A51 1.75611 0.00083 0.00000 0.06292 0.06332 1.81943 A52 1.76259 0.00086 0.00000 0.05745 0.05785 1.82044 A53 1.93197 0.00047 0.00000 -0.00074 -0.00077 1.93120 D1 -0.00138 0.00001 0.00000 0.00194 0.00189 0.00051 D2 2.89044 -0.00004 0.00000 0.00100 0.00097 2.89141 D3 -2.89463 0.00014 0.00000 0.00366 0.00362 -2.89101 D4 -0.00281 0.00009 0.00000 0.00271 0.00270 -0.00011 D5 0.60564 0.00004 0.00000 -0.00499 -0.00502 0.60062 D6 -2.94670 -0.00008 0.00000 -0.00376 -0.00374 -2.95044 D7 -1.13940 0.00004 0.00000 0.00831 0.00830 -1.13110 D8 -2.78579 -0.00007 0.00000 -0.00666 -0.00670 -2.79248 D9 -0.05494 -0.00019 0.00000 -0.00543 -0.00542 -0.06036 D10 1.75236 -0.00007 0.00000 0.00664 0.00662 1.75898 D11 -0.60526 -0.00010 0.00000 0.00384 0.00386 -0.60141 D12 2.94403 0.00012 0.00000 0.00715 0.00719 2.95122 D13 1.13844 0.00000 0.00000 -0.00717 -0.00718 1.13126 D14 2.78749 -0.00005 0.00000 0.00480 0.00480 2.79229 D15 0.05360 0.00018 0.00000 0.00812 0.00813 0.06173 D16 -1.75199 0.00005 0.00000 -0.00621 -0.00624 -1.75823 D17 0.57158 0.00005 0.00000 -0.00603 -0.00600 0.56557 D18 2.75695 0.00018 0.00000 -0.00930 -0.00913 2.74783 D19 -1.50888 0.00018 0.00000 -0.00632 -0.00636 -1.51523 D20 -2.96799 -0.00010 0.00000 -0.00899 -0.00899 -2.97698 D21 -0.78261 0.00003 0.00000 -0.01226 -0.01211 -0.79472 D22 1.23474 0.00003 0.00000 -0.00928 -0.00934 1.22540 D23 -1.19617 -0.00007 0.00000 -0.01029 -0.01028 -1.20645 D24 0.98921 0.00006 0.00000 -0.01357 -0.01340 0.97580 D25 3.00656 0.00007 0.00000 -0.01059 -0.01063 2.99593 D26 0.92957 0.00057 0.00000 0.01874 0.01890 0.94847 D27 -0.98936 0.00020 0.00000 0.00706 0.00711 -0.98225 D28 3.03064 0.00013 0.00000 0.02606 0.02606 3.05670 D29 3.04196 0.00057 0.00000 0.02127 0.02148 3.06344 D30 1.12303 0.00020 0.00000 0.00959 0.00969 1.13272 D31 -1.14016 0.00014 0.00000 0.02859 0.02864 -1.11151 D32 -1.18262 0.00040 0.00000 0.01611 0.01620 -1.16641 D33 -3.10155 0.00003 0.00000 0.00443 0.00441 -3.09714 D34 0.91845 -0.00003 0.00000 0.02343 0.02336 0.94182 D35 -0.00237 -0.00008 0.00000 0.00250 0.00246 0.00009 D36 2.18053 -0.00001 0.00000 -0.00260 -0.00293 2.17760 D37 -2.06252 0.00005 0.00000 0.00166 0.00156 -2.06096 D38 -2.18492 -0.00002 0.00000 0.00702 0.00738 -2.17754 D39 -0.00202 0.00005 0.00000 0.00192 0.00199 -0.00003 D40 2.03812 0.00011 0.00000 0.00618 0.00647 2.04459 D41 2.05592 -0.00010 0.00000 0.00470 0.00476 2.06069 D42 -2.04436 -0.00003 0.00000 -0.00040 -0.00063 -2.04499 D43 -0.00423 0.00003 0.00000 0.00386 0.00386 -0.00037 D44 -0.62903 -0.00001 0.00000 0.00747 0.00720 -0.62183 D45 1.56956 -0.00006 0.00000 0.00392 0.00355 1.57311 D46 -2.64738 -0.00006 0.00000 0.00437 0.00427 -2.64311 D47 -0.56783 -0.00008 0.00000 0.00240 0.00245 -0.56538 D48 2.97398 0.00007 0.00000 0.00143 0.00146 2.97544 D49 1.20414 0.00004 0.00000 0.00162 0.00168 1.20581 D50 -2.75187 -0.00014 0.00000 0.00440 0.00438 -2.74749 D51 0.78995 0.00001 0.00000 0.00343 0.00339 0.79333 D52 -0.97990 -0.00002 0.00000 0.00362 0.00360 -0.97630 D53 1.51365 -0.00022 0.00000 0.00188 0.00195 1.51559 D54 -1.22772 -0.00007 0.00000 0.00090 0.00095 -1.22677 D55 -2.99757 -0.00010 0.00000 0.00109 0.00117 -2.99640 D56 -1.57810 -0.00003 0.00000 0.00568 0.00602 -1.57207 D57 0.62012 0.00002 0.00000 0.00242 0.00264 0.62276 D58 2.64033 0.00001 0.00000 0.00394 0.00408 2.64441 D59 0.98242 0.00019 0.00000 -0.00162 -0.00157 0.98085 D60 -0.94154 -0.00006 0.00000 -0.00902 -0.00898 -0.95052 D61 -3.03453 -0.00025 0.00000 -0.02251 -0.02248 -3.05701 D62 -1.12996 0.00006 0.00000 -0.00392 -0.00391 -1.13387 D63 -3.05393 -0.00019 0.00000 -0.01132 -0.01131 -3.06523 D64 1.13628 -0.00038 0.00000 -0.02481 -0.02481 1.11146 D65 3.09682 0.00007 0.00000 -0.00055 -0.00050 3.09632 D66 1.17285 -0.00018 0.00000 -0.00795 -0.00790 1.16495 D67 -0.92013 -0.00037 0.00000 -0.02144 -0.02141 -0.94154 D68 -0.30609 -0.00021 0.00000 -0.01920 -0.01965 -0.32574 D69 0.31590 0.00006 0.00000 0.00963 0.00994 0.32584 D70 -1.85412 0.00103 0.00000 0.01679 0.01673 -1.83740 D71 0.05570 0.00123 0.00000 0.02971 0.02970 0.08541 D72 2.79172 0.00114 0.00000 0.05481 0.05449 2.84622 D73 1.31917 -0.00106 0.00000 -0.01844 -0.01840 1.30077 D74 -3.05419 -0.00086 0.00000 -0.00552 -0.00543 -3.05961 D75 -0.31817 -0.00094 0.00000 0.01958 0.01937 -0.29880 D76 -0.11520 -0.00090 0.00000 -0.03120 -0.03122 -0.14641 D77 2.99824 0.00093 0.00000 0.00007 -0.00001 2.99823 D78 0.00355 -0.00005 0.00000 -0.00277 -0.00286 0.00069 D79 1.74440 0.00021 0.00000 0.01812 0.01780 1.76219 D80 -1.84724 0.00065 0.00000 0.05763 0.05726 -1.78999 D81 -1.72049 -0.00138 0.00000 -0.03805 -0.03779 -1.75828 D82 0.02036 -0.00112 0.00000 -0.01715 -0.01714 0.00322 D83 2.71190 -0.00068 0.00000 0.02236 0.02232 2.73422 D84 1.86026 -0.00101 0.00000 -0.06721 -0.06698 1.79328 D85 -2.68208 -0.00075 0.00000 -0.04632 -0.04633 -2.72841 D86 0.00947 -0.00031 0.00000 -0.00681 -0.00687 0.00260 D87 0.63717 0.00010 0.00000 0.01667 0.01796 0.65513 D88 2.27971 0.00114 0.00000 0.02446 0.02519 2.30489 D89 -1.34844 0.00086 0.00000 0.05469 0.05538 -1.29306 D90 1.82454 0.00090 0.00000 0.00708 0.00698 1.83152 D91 -1.27334 -0.00074 0.00000 -0.02135 -0.02139 -1.29473 D92 -0.08918 0.00063 0.00000 -0.00146 -0.00150 -0.09069 D93 3.09612 -0.00102 0.00000 -0.02989 -0.02987 3.06625 D94 -2.81924 0.00037 0.00000 -0.03255 -0.03262 -2.85186 D95 0.36606 -0.00128 0.00000 -0.06098 -0.06099 0.30507 D96 -0.64221 -0.00012 0.00000 -0.01187 -0.01288 -0.65508 D97 1.33864 -0.00041 0.00000 -0.04754 -0.04789 1.29075 D98 -2.29910 0.00005 0.00000 -0.00811 -0.00831 -2.30741 D99 0.12731 0.00019 0.00000 0.02100 0.02104 0.14835 D100 -3.05318 0.00164 0.00000 0.04631 0.04628 -3.00689 Item Value Threshold Converged? Maximum Force 0.001643 0.000450 NO RMS Force 0.000455 0.000300 NO Maximum Displacement 0.116702 0.001800 NO RMS Displacement 0.022243 0.001200 NO Predicted change in Energy=-7.566293D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.826230 -0.698826 1.438973 2 6 0 0.832822 0.697198 1.436809 3 6 0 1.282750 1.355224 0.321720 4 6 0 2.411985 0.768913 -0.505124 5 6 0 2.405004 -0.791416 -0.502496 6 6 0 1.270444 -1.364833 0.326238 7 1 0 1.127979 2.414886 0.241669 8 1 0 2.388869 1.158048 -1.514067 9 1 0 2.378358 -1.183632 -1.510129 10 1 0 1.105361 -2.423168 0.248527 11 1 0 0.272425 -1.222726 2.192768 12 1 0 0.283985 1.228748 2.188815 13 1 0 3.328892 -1.143606 -0.055837 14 1 0 3.338762 1.114389 -0.059333 15 6 0 -1.420325 1.153976 -0.236582 16 6 0 -0.306399 0.685987 -1.092437 17 6 0 -0.313256 -0.683770 -1.091746 18 6 0 -1.434206 -1.139445 -0.239293 19 1 0 0.110835 1.320808 -1.838956 20 1 0 0.098945 -1.324949 -1.835498 21 8 0 -1.979011 0.010051 0.332054 22 8 0 -1.854653 -2.230067 -0.007200 23 8 0 -1.832923 2.248523 -0.008756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396041 0.000000 3 C 2.382391 1.370714 0.000000 4 C 2.906611 2.503997 1.517433 0.000000 5 C 2.504077 2.906653 2.558681 1.560346 0.000000 6 C 1.370792 2.382615 2.720089 2.558739 1.517508 7 H 3.349596 2.113275 1.073892 2.217115 3.530573 8 H 3.822338 3.367689 2.152322 1.081631 2.196348 9 H 3.367691 3.822388 3.316899 2.196269 1.081604 10 H 2.113867 3.350071 3.783262 3.530529 2.217143 11 H 1.072091 2.138137 3.341767 3.977809 3.463867 12 H 2.138184 1.072045 2.121219 3.463688 3.977806 13 H 2.948832 3.441935 3.251676 2.168018 1.084948 14 H 3.441728 2.948258 2.104849 1.084896 2.168038 15 C 3.359668 2.843512 2.767457 3.860957 4.299814 16 C 3.099772 2.773993 2.230048 2.782342 3.143636 17 C 2.775463 3.100671 2.950020 3.143462 2.783475 18 C 2.849613 3.364817 3.730947 4.301823 3.863927 19 H 3.916060 3.411860 2.458270 2.716430 3.392761 20 H 3.412205 3.916076 3.638450 3.391800 2.716516 21 O 3.097928 3.098236 3.528270 4.534048 4.534138 22 O 3.409289 4.228069 4.775542 5.238894 4.523241 23 O 4.225385 3.406239 3.258008 4.522707 5.238801 6 7 8 9 10 6 C 0.000000 7 H 3.783348 0.000000 8 H 3.317005 2.500419 0.000000 9 H 2.152336 4.193039 2.341707 0.000000 10 H 1.073948 4.838111 4.192760 2.499969 0.000000 11 H 2.121361 4.215564 4.887540 4.260039 2.432060 12 H 3.341999 2.431178 4.259914 4.887552 4.216143 13 H 2.105263 4.194686 2.882306 1.737839 2.583411 14 H 3.251637 2.582530 1.737945 2.882375 4.194898 15 C 3.728459 2.883136 4.017704 4.638569 4.405721 16 C 2.950412 2.612732 2.768589 3.298160 3.668527 17 C 2.232181 3.668354 3.297291 2.769420 2.614251 18 C 2.772320 4.407878 4.638904 4.019033 2.887094 19 H 3.639426 2.561364 2.306834 3.394408 4.400457 20 H 2.459087 4.399989 3.392985 2.306851 2.561664 21 O 3.528357 3.929986 4.878979 4.879056 3.929489 22 O 3.259761 5.525723 5.635375 4.612180 2.977308 23 O 4.774877 2.976126 4.612876 5.636373 5.524890 11 12 13 14 15 11 H 0.000000 12 H 2.451505 0.000000 13 H 3.795324 4.465197 0.000000 14 H 4.465030 3.794590 2.258019 0.000000 15 C 3.796822 2.965268 5.278884 4.762552 0.000000 16 C 3.843279 3.377833 4.199677 3.812877 1.480653 17 C 3.379575 3.844022 3.814420 4.199582 2.309593 18 C 2.972279 3.802135 4.766632 5.281419 2.293465 19 H 4.769746 4.032541 4.428176 3.691772 2.222585 20 H 4.033296 4.769770 3.692241 4.427364 3.318099 21 O 3.170325 3.170795 5.445661 5.445316 1.394288 22 O 3.221654 4.621651 5.296405 6.177351 3.419503 23 O 4.618308 3.217228 6.176819 5.294823 1.191711 16 17 18 19 20 16 C 0.000000 17 C 1.369774 0.000000 18 C 2.309114 1.480151 0.000000 19 H 1.065069 2.180942 3.316462 0.000000 20 H 2.181813 1.064982 2.220999 2.645786 0.000000 21 O 2.298629 2.298551 1.394486 3.286156 3.286094 22 O 3.475370 2.437864 1.191679 4.452773 2.824617 23 O 2.438475 3.475716 3.419131 2.826390 4.454078 21 22 23 21 O 0.000000 22 O 2.269072 0.000000 23 O 2.268976 4.478643 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.816332 -0.696362 1.434471 2 6 0 0.817066 0.699677 1.432495 3 6 0 1.254097 1.359736 0.313485 4 6 0 2.378222 0.778269 -0.523679 5 6 0 2.377791 -0.782075 -0.521265 6 6 0 1.253209 -1.360350 0.317631 7 1 0 1.094174 2.418751 0.235029 8 1 0 2.344321 1.167445 -1.532302 9 1 0 2.343640 -1.174259 -1.528685 10 1 0 1.091855 -2.419356 0.241234 11 1 0 0.271588 -1.222680 2.193168 12 1 0 0.272859 1.228821 2.189545 13 1 0 3.307161 -1.130459 -0.083073 14 1 0 3.307555 1.127558 -0.086258 15 6 0 -1.453070 1.147257 -0.220296 16 6 0 -0.345011 0.684052 -1.086309 17 6 0 -0.346132 -0.685722 -1.085799 18 6 0 -1.457383 -1.146202 -0.223287 19 1 0 0.062770 1.320718 -1.836471 20 1 0 0.061979 -1.325067 -1.833376 21 8 0 -2.001782 0.000925 0.353185 22 8 0 -1.871140 -2.238605 0.012419 23 8 0 -1.868157 2.240037 0.011461 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2370579 0.8949865 0.6726130 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.7444036770 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\Regio\DW_ENDORTS_OPT21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.001328 -0.002138 -0.001593 Ang= -0.34 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.610356273 A.U. after 13 cycles NFock= 13 Conv=0.30D-08 -V/T= 2.0019 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 0.000085365 -0.000305276 -0.000134546 2 6 0.000092262 0.000071292 -0.000114231 3 6 0.000084807 0.000074289 0.000266244 4 6 0.000190390 -0.000023345 0.000056081 5 6 0.000152360 0.000036995 0.000040188 6 6 -0.000062209 0.000037010 0.000293283 7 1 -0.000028664 0.000108386 -0.000066127 8 1 -0.000176831 -0.000149327 -0.000111228 9 1 -0.000186664 0.000143285 -0.000137126 10 1 -0.000026207 -0.000053635 0.000029534 11 1 -0.000053033 -0.000076466 0.000003776 12 1 -0.000044247 0.000085166 0.000061759 13 1 0.000042002 0.000034355 0.000079425 14 1 0.000107963 -0.000048289 0.000054338 15 6 -0.001152651 0.000110739 -0.000910650 16 6 0.000483537 -0.000061069 0.000085241 17 6 0.000162848 0.000140112 -0.000167459 18 6 0.000154891 -0.000331654 0.001000914 19 1 -0.000333256 0.000351024 0.000157038 20 1 -0.000309551 -0.000155244 -0.000074604 21 8 0.000523520 -0.000007834 -0.000412234 22 8 -0.000137091 -0.000180651 -0.000273255 23 8 0.000430458 0.000200139 0.000273638 ------------------------------------------------------------------- Cartesian Forces: Max 0.001152651 RMS 0.000281697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000434873 RMS 0.000104705 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04273 0.00712 0.00799 0.01066 0.01305 Eigenvalues --- 0.01510 0.02041 0.02189 0.02351 0.02451 Eigenvalues --- 0.02808 0.03194 0.03476 0.03686 0.03724 Eigenvalues --- 0.03941 0.04859 0.04951 0.05097 0.05266 Eigenvalues --- 0.05339 0.05513 0.06092 0.06598 0.06758 Eigenvalues --- 0.07164 0.07753 0.07940 0.08664 0.09508 Eigenvalues --- 0.09638 0.11099 0.11443 0.13985 0.15326 Eigenvalues --- 0.15619 0.17331 0.21857 0.25019 0.25144 Eigenvalues --- 0.26380 0.27669 0.29484 0.29597 0.29949 Eigenvalues --- 0.30880 0.30938 0.31345 0.32473 0.33222 Eigenvalues --- 0.33386 0.33411 0.33519 0.33580 0.34602 Eigenvalues --- 0.35915 0.37517 0.42856 0.44779 0.45130 Eigenvalues --- 0.51560 0.95551 0.95719 Eigenvectors required to have negative eigenvalues: R8 R16 D5 D11 D47 1 -0.54242 -0.52869 0.15602 -0.14326 -0.14233 D17 D53 D19 D95 D14 1 0.13735 -0.13210 0.12888 0.12617 -0.11814 RFO step: Lambda0=1.044492960D-06 Lambda=-2.17912878D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00120161 RMS(Int)= 0.00000305 Iteration 2 RMS(Cart)= 0.00000265 RMS(Int)= 0.00000208 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63814 0.00026 0.00000 0.00027 0.00027 2.63841 R2 2.59042 -0.00020 0.00000 -0.00002 -0.00002 2.59040 R3 2.02596 0.00007 0.00000 0.00020 0.00020 2.02616 R4 2.59027 0.00002 0.00000 0.00030 0.00030 2.59058 R5 2.02587 0.00011 0.00000 0.00027 0.00027 2.02614 R6 2.86753 0.00003 0.00000 0.00055 0.00055 2.86808 R7 2.02936 0.00012 0.00000 0.00030 0.00030 2.02966 R8 4.21418 0.00022 0.00000 0.00071 0.00071 4.21489 R9 2.94863 -0.00007 0.00000 -0.00032 -0.00032 2.94831 R10 2.04399 0.00008 0.00000 0.00034 0.00034 2.04433 R11 2.05016 0.00010 0.00000 0.00027 0.00027 2.05042 R12 2.86768 0.00012 0.00000 0.00040 0.00040 2.86807 R13 2.04394 0.00010 0.00000 0.00042 0.00042 2.04436 R14 2.05026 0.00006 0.00000 0.00013 0.00013 2.05039 R15 2.02947 0.00005 0.00000 0.00015 0.00015 2.02962 R16 4.21821 0.00012 0.00000 -0.00273 -0.00274 4.21548 R17 4.35928 0.00006 0.00000 0.00674 0.00674 4.36602 R18 4.35932 -0.00003 0.00000 0.00502 0.00502 4.36434 R19 2.79803 -0.00009 0.00000 0.00000 0.00000 2.79803 R20 2.63482 0.00003 0.00000 -0.00007 -0.00007 2.63475 R21 2.25201 0.00009 0.00000 0.00008 0.00008 2.25209 R22 2.58850 0.00030 0.00000 0.00093 0.00093 2.58943 R23 2.01269 -0.00006 0.00000 -0.00023 -0.00022 2.01246 R24 2.79708 0.00016 0.00000 0.00072 0.00071 2.79779 R25 2.01253 -0.00002 0.00000 -0.00011 -0.00011 2.01242 R26 2.63520 -0.00005 0.00000 -0.00030 -0.00030 2.63490 R27 2.25195 0.00016 0.00000 0.00013 0.00013 2.25208 A1 2.07494 -0.00002 0.00000 -0.00021 -0.00021 2.07473 A2 2.08541 0.00007 0.00000 0.00043 0.00043 2.08584 A3 2.09522 -0.00005 0.00000 -0.00043 -0.00043 2.09480 A4 2.07472 0.00002 0.00000 0.00013 0.00013 2.07485 A5 2.08555 0.00003 0.00000 0.00019 0.00019 2.08573 A6 2.09517 -0.00005 0.00000 -0.00039 -0.00039 2.09478 A7 2.09678 -0.00005 0.00000 -0.00055 -0.00055 2.09622 A8 2.07949 0.00004 0.00000 0.00044 0.00044 2.07993 A9 1.70914 0.00004 0.00000 0.00007 0.00007 1.70921 A10 2.03521 0.00001 0.00000 0.00012 0.00012 2.03533 A11 1.63966 -0.00004 0.00000 0.00029 0.00029 1.63995 A12 1.71747 -0.00003 0.00000 -0.00039 -0.00039 1.71708 A13 1.96290 0.00002 0.00000 0.00002 0.00002 1.96292 A14 1.93196 -0.00008 0.00000 0.00011 0.00011 1.93207 A15 1.86374 0.00005 0.00000 0.00074 0.00074 1.86448 A16 1.94039 0.00002 0.00000 -0.00128 -0.00128 1.93911 A17 1.89818 -0.00006 0.00000 -0.00030 -0.00030 1.89788 A18 1.86187 0.00006 0.00000 0.00082 0.00082 1.86270 A19 1.96289 0.00005 0.00000 0.00005 0.00005 1.96294 A20 1.94031 -0.00003 0.00000 -0.00118 -0.00118 1.93913 A21 1.89810 -0.00005 0.00000 -0.00018 -0.00018 1.89792 A22 1.93192 -0.00003 0.00000 0.00024 0.00024 1.93215 A23 1.86416 0.00001 0.00000 0.00019 0.00019 1.86434 A24 1.86168 0.00006 0.00000 0.00100 0.00100 1.86268 A25 2.09670 0.00000 0.00000 -0.00028 -0.00028 2.09642 A26 2.08027 -0.00003 0.00000 -0.00038 -0.00038 2.07989 A27 1.70874 0.00007 0.00000 0.00038 0.00039 1.70912 A28 2.03508 0.00004 0.00000 0.00033 0.00033 2.03541 A29 1.63908 -0.00007 0.00000 0.00071 0.00071 1.63979 A30 1.71697 -0.00002 0.00000 -0.00024 -0.00024 1.71672 A31 1.74961 0.00011 0.00000 0.00035 0.00035 1.74996 A32 1.74970 0.00008 0.00000 0.00025 0.00025 1.74995 A33 1.85238 -0.00022 0.00000 -0.00065 -0.00065 1.85172 A34 2.29331 -0.00013 0.00000 -0.00043 -0.00044 2.29288 A35 2.13749 0.00035 0.00000 0.00105 0.00104 2.13853 A36 1.64558 0.00011 0.00000 0.00189 0.00189 1.64747 A37 1.87900 -0.00008 0.00000 -0.00068 -0.00068 1.87832 A38 1.55724 0.00002 0.00000 0.00172 0.00172 1.55896 A39 1.88810 0.00003 0.00000 -0.00004 -0.00004 1.88806 A40 2.10769 -0.00020 0.00000 -0.00364 -0.00364 2.10405 A41 2.21223 0.00014 0.00000 0.00225 0.00225 2.21448 A42 1.87746 0.00002 0.00000 0.00066 0.00066 1.87811 A43 1.64840 -0.00012 0.00000 -0.00109 -0.00109 1.64731 A44 1.55613 0.00006 0.00000 0.00192 0.00191 1.55805 A45 1.88803 0.00010 0.00000 0.00032 0.00032 1.88834 A46 2.21400 0.00000 0.00000 0.00061 0.00061 2.21461 A47 2.10596 -0.00009 0.00000 -0.00176 -0.00176 2.10420 A48 1.85258 -0.00034 0.00000 -0.00094 -0.00095 1.85163 A49 2.29310 0.00001 0.00000 -0.00009 -0.00009 2.29301 A50 2.13740 0.00033 0.00000 0.00110 0.00109 2.13850 A51 1.81943 -0.00009 0.00000 -0.00326 -0.00326 1.81618 A52 1.82044 -0.00007 0.00000 -0.00343 -0.00343 1.81702 A53 1.93120 0.00043 0.00000 0.00145 0.00146 1.93266 D1 0.00051 0.00000 0.00000 -0.00046 -0.00046 0.00005 D2 2.89141 0.00000 0.00000 -0.00081 -0.00081 2.89060 D3 -2.89101 0.00001 0.00000 0.00052 0.00052 -2.89049 D4 -0.00011 0.00001 0.00000 0.00017 0.00017 0.00006 D5 0.60062 -0.00004 0.00000 0.00104 0.00104 0.60166 D6 -2.95044 -0.00001 0.00000 0.00020 0.00020 -2.95024 D7 -1.13110 0.00000 0.00000 0.00004 0.00004 -1.13107 D8 -2.79248 -0.00003 0.00000 0.00018 0.00018 -2.79230 D9 -0.06036 -0.00001 0.00000 -0.00066 -0.00066 -0.06102 D10 1.75898 0.00000 0.00000 -0.00082 -0.00082 1.75816 D11 -0.60141 0.00003 0.00000 -0.00047 -0.00047 -0.60187 D12 2.95122 0.00000 0.00000 -0.00050 -0.00051 2.95071 D13 1.13126 0.00000 0.00000 -0.00021 -0.00022 1.13104 D14 2.79229 0.00002 0.00000 -0.00020 -0.00020 2.79210 D15 0.06173 -0.00001 0.00000 -0.00023 -0.00023 0.06150 D16 -1.75823 -0.00001 0.00000 0.00006 0.00006 -1.75817 D17 0.56557 -0.00003 0.00000 0.00086 0.00086 0.56643 D18 2.74783 -0.00005 0.00000 -0.00073 -0.00073 2.74710 D19 -1.51523 0.00000 0.00000 0.00073 0.00073 -1.51450 D20 -2.97698 0.00001 0.00000 0.00097 0.00097 -2.97601 D21 -0.79472 -0.00001 0.00000 -0.00061 -0.00061 -0.79534 D22 1.22540 0.00004 0.00000 0.00085 0.00085 1.22625 D23 -1.20645 -0.00004 0.00000 0.00070 0.00070 -1.20575 D24 0.97580 -0.00006 0.00000 -0.00088 -0.00088 0.97492 D25 2.99593 -0.00001 0.00000 0.00058 0.00058 2.99650 D26 0.94847 0.00012 0.00000 0.00145 0.00145 0.94992 D27 -0.98225 0.00006 0.00000 0.00094 0.00094 -0.98132 D28 3.05670 -0.00008 0.00000 -0.00201 -0.00201 3.05470 D29 3.06344 0.00007 0.00000 0.00096 0.00095 3.06440 D30 1.13272 0.00002 0.00000 0.00044 0.00044 1.13316 D31 -1.11151 -0.00013 0.00000 -0.00250 -0.00250 -1.11401 D32 -1.16641 0.00007 0.00000 0.00107 0.00107 -1.16534 D33 -3.09714 0.00002 0.00000 0.00056 0.00056 -3.09658 D34 0.94182 -0.00013 0.00000 -0.00238 -0.00238 0.93943 D35 0.00009 -0.00002 0.00000 -0.00042 -0.00042 -0.00032 D36 2.17760 -0.00005 0.00000 -0.00098 -0.00098 2.17662 D37 -2.06096 -0.00002 0.00000 -0.00056 -0.00056 -2.06152 D38 -2.17754 0.00006 0.00000 0.00041 0.00041 -2.17713 D39 -0.00003 0.00003 0.00000 -0.00016 -0.00016 -0.00019 D40 2.04459 0.00005 0.00000 0.00026 0.00026 2.04485 D41 2.06069 0.00002 0.00000 0.00033 0.00033 2.06102 D42 -2.04499 -0.00002 0.00000 -0.00024 -0.00024 -2.04523 D43 -0.00037 0.00001 0.00000 0.00018 0.00018 -0.00018 D44 -0.62183 0.00002 0.00000 0.00141 0.00141 -0.62041 D45 1.57311 0.00000 0.00000 0.00058 0.00058 1.57369 D46 -2.64311 -0.00003 0.00000 0.00001 0.00001 -2.64311 D47 -0.56538 0.00001 0.00000 -0.00059 -0.00059 -0.56597 D48 2.97544 0.00000 0.00000 0.00039 0.00039 2.97583 D49 1.20581 0.00005 0.00000 0.00024 0.00024 1.20605 D50 -2.74749 0.00004 0.00000 0.00075 0.00075 -2.74674 D51 0.79333 0.00004 0.00000 0.00173 0.00173 0.79507 D52 -0.97630 0.00008 0.00000 0.00158 0.00158 -0.97471 D53 1.51559 -0.00002 0.00000 -0.00066 -0.00066 1.51493 D54 -1.22677 -0.00003 0.00000 0.00032 0.00032 -1.22645 D55 -2.99640 0.00002 0.00000 0.00017 0.00017 -2.99623 D56 -1.57207 -0.00005 0.00000 -0.00196 -0.00196 -1.57403 D57 0.62276 -0.00004 0.00000 -0.00260 -0.00260 0.62016 D58 2.64441 -0.00001 0.00000 -0.00169 -0.00169 2.64271 D59 0.98085 0.00003 0.00000 0.00081 0.00081 0.98166 D60 -0.95052 -0.00003 0.00000 0.00074 0.00074 -0.94978 D61 -3.05701 0.00006 0.00000 0.00238 0.00238 -3.05463 D62 -1.13387 0.00004 0.00000 0.00090 0.00089 -1.13297 D63 -3.06523 -0.00002 0.00000 0.00082 0.00082 -3.06441 D64 1.11146 0.00007 0.00000 0.00246 0.00246 1.11393 D65 3.09632 0.00001 0.00000 0.00045 0.00045 3.09677 D66 1.16495 -0.00005 0.00000 0.00038 0.00038 1.16533 D67 -0.94154 0.00004 0.00000 0.00202 0.00202 -0.93952 D68 -0.32574 -0.00010 0.00000 -0.00203 -0.00203 -0.32777 D69 0.32584 0.00008 0.00000 0.00275 0.00275 0.32859 D70 -1.83740 0.00019 0.00000 0.00240 0.00240 -1.83500 D71 0.08541 0.00015 0.00000 0.00238 0.00238 0.08778 D72 2.84622 0.00011 0.00000 -0.00041 -0.00040 2.84582 D73 1.30077 -0.00018 0.00000 -0.00525 -0.00525 1.29552 D74 -3.05961 -0.00021 0.00000 -0.00527 -0.00527 -3.06488 D75 -0.29880 -0.00025 0.00000 -0.00805 -0.00804 -0.30685 D76 -0.14641 -0.00010 0.00000 -0.00037 -0.00037 -0.14678 D77 2.99823 0.00023 0.00000 0.00643 0.00644 3.00467 D78 0.00069 -0.00001 0.00000 -0.00082 -0.00082 -0.00013 D79 1.76219 -0.00009 0.00000 -0.00166 -0.00166 1.76054 D80 -1.78999 -0.00010 0.00000 -0.00425 -0.00425 -1.79424 D81 -1.75828 -0.00011 0.00000 -0.00266 -0.00266 -1.76094 D82 0.00322 -0.00019 0.00000 -0.00350 -0.00350 -0.00028 D83 2.73422 -0.00020 0.00000 -0.00608 -0.00609 2.72814 D84 1.79328 0.00003 0.00000 0.00203 0.00204 1.79532 D85 -2.72841 -0.00005 0.00000 0.00120 0.00120 -2.72720 D86 0.00260 -0.00006 0.00000 -0.00139 -0.00139 0.00121 D87 0.65513 0.00005 0.00000 0.00087 0.00087 0.65600 D88 2.30489 0.00019 0.00000 0.00398 0.00397 2.30886 D89 -1.29306 0.00009 0.00000 -0.00027 -0.00028 -1.29334 D90 1.83152 0.00017 0.00000 0.00373 0.00373 1.83524 D91 -1.29473 -0.00010 0.00000 -0.00087 -0.00087 -1.29560 D92 -0.09069 0.00017 0.00000 0.00337 0.00337 -0.08732 D93 3.06625 -0.00009 0.00000 -0.00123 -0.00123 3.06502 D94 -2.85186 0.00015 0.00000 0.00514 0.00514 -2.84672 D95 0.30507 -0.00011 0.00000 0.00054 0.00054 0.30562 D96 -0.65508 -0.00007 0.00000 -0.00135 -0.00135 -0.65643 D97 1.29075 0.00001 0.00000 0.00120 0.00120 1.29195 D98 -2.30741 0.00004 0.00000 -0.00116 -0.00115 -2.30857 D99 0.14835 -0.00003 0.00000 -0.00174 -0.00174 0.14661 D100 -3.00689 0.00020 0.00000 0.00234 0.00235 -3.00455 Item Value Threshold Converged? Maximum Force 0.000435 0.000450 YES RMS Force 0.000105 0.000300 YES Maximum Displacement 0.005900 0.001800 NO RMS Displacement 0.001201 0.001200 NO Predicted change in Energy=-1.037618D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.826429 -0.699448 1.438855 2 6 0 0.832968 0.696721 1.437117 3 6 0 1.282867 1.355341 0.322171 4 6 0 2.412804 0.769017 -0.504236 5 6 0 2.405371 -0.791141 -0.502484 6 6 0 1.270187 -1.364840 0.325583 7 1 0 1.127777 2.415103 0.241930 8 1 0 2.389764 1.157497 -1.513629 9 1 0 2.378426 -1.181671 -1.511004 10 1 0 1.104828 -2.423201 0.247693 11 1 0 0.272343 -1.224052 2.192106 12 1 0 0.283846 1.228266 2.189122 13 1 0 3.329164 -1.143686 -0.055737 14 1 0 3.339866 1.113711 -0.058089 15 6 0 -1.422134 1.154536 -0.239705 16 6 0 -0.306188 0.686162 -1.092712 17 6 0 -0.312830 -0.684088 -1.091035 18 6 0 -1.432821 -1.139896 -0.236736 19 1 0 0.108391 1.322370 -1.839360 20 1 0 0.096406 -1.326210 -1.835531 21 8 0 -1.979263 0.010671 0.330490 22 8 0 -1.853163 -2.230596 -0.004465 23 8 0 -1.832164 2.249749 -0.010224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396185 0.000000 3 C 2.382745 1.370873 0.000000 4 C 2.906644 2.503990 1.517723 0.000000 5 C 2.504049 2.906585 2.558799 1.560176 0.000000 6 C 1.370782 2.382584 2.720213 2.558812 1.517718 7 H 3.350204 2.113817 1.074052 2.217580 3.530779 8 H 3.822227 3.367912 2.152795 1.081813 2.195415 9 H 3.367923 3.822070 3.316204 2.195437 1.081829 10 H 2.113694 3.350008 3.783468 3.530787 2.217611 11 H 1.072198 2.138617 3.342318 3.977960 3.463818 12 H 2.138545 1.072188 2.121249 3.463749 3.977890 13 H 2.948701 3.441905 3.251966 2.167787 1.085019 14 H 3.441766 2.948569 2.105761 1.085037 2.167770 15 C 3.363162 2.847247 2.770029 3.863335 4.301686 16 C 3.100253 2.774496 2.230424 2.783180 3.143778 17 C 2.774616 3.100168 2.950029 3.144031 2.783248 18 C 2.847071 3.362849 3.730087 4.301667 3.863155 19 H 3.917910 3.413467 2.460224 2.720125 3.395627 20 H 3.412824 3.917270 3.640616 3.395294 2.719307 21 O 3.099137 3.099021 3.528413 4.534546 4.534507 22 O 3.407023 4.226423 4.774969 5.238886 4.522738 23 O 4.226785 3.407290 3.257894 4.522873 5.238896 6 7 8 9 10 6 C 0.000000 7 H 3.783550 0.000000 8 H 3.316374 2.501234 0.000000 9 H 2.152858 4.192098 2.339197 0.000000 10 H 1.074029 4.838363 4.192221 2.501293 0.000000 11 H 2.121184 4.216445 4.887507 4.260330 2.431406 12 H 3.342132 2.431535 4.260313 4.887330 4.216203 13 H 2.105636 4.195199 2.881556 1.738721 2.583970 14 H 3.251768 2.583984 1.738737 2.881684 4.195074 15 C 3.730335 2.884970 4.019137 4.638785 4.407187 16 C 2.950106 2.612808 2.769022 3.297108 3.668214 17 C 2.230733 3.668397 3.297580 2.768903 2.612750 18 C 2.770028 4.407245 4.639033 4.018844 2.884650 19 H 3.641132 2.562223 2.310400 3.395747 4.402043 20 H 2.459607 4.401931 3.395867 2.309507 2.561274 21 O 3.528594 3.929737 4.878973 4.878753 3.929657 22 O 3.257879 5.525327 5.635528 4.612618 2.974961 23 O 4.775207 2.975261 4.612799 5.635251 5.525297 11 12 13 14 15 11 H 0.000000 12 H 2.452347 0.000000 13 H 3.795183 4.465368 0.000000 14 H 4.465223 3.795042 2.257424 0.000000 15 C 3.800347 2.969007 5.281147 4.765637 0.000000 16 C 3.843651 3.378232 4.199935 3.814047 1.480653 17 C 3.378314 3.843508 3.814079 4.200148 2.309947 18 C 2.968829 3.799990 4.765425 5.281023 2.294459 19 H 4.771150 4.033400 4.431267 3.695795 2.220264 20 H 4.032772 4.770567 3.694822 4.430863 3.317639 21 O 3.171732 3.171547 5.446201 5.446175 1.394252 22 O 3.218048 4.619779 5.295330 6.176959 3.420562 23 O 4.620228 3.218393 6.177118 5.295543 1.191754 16 17 18 19 20 16 C 0.000000 17 C 1.370267 0.000000 18 C 2.310083 1.480529 0.000000 19 H 1.064950 2.182496 3.317603 0.000000 20 H 2.182545 1.064927 2.220224 2.648610 0.000000 21 O 2.298036 2.297917 1.394328 3.284372 3.284402 22 O 3.476333 2.438226 1.191748 4.453998 2.823391 23 O 2.438275 3.476194 3.420596 2.823389 4.454055 21 22 23 21 O 0.000000 22 O 2.269664 0.000000 23 O 2.269624 4.480398 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.816919 -0.698265 1.433390 2 6 0 0.816792 0.697920 1.433487 3 6 0 1.253242 1.360144 0.315334 4 6 0 2.378285 0.780308 -0.522253 5 6 0 2.378297 -0.779869 -0.522549 6 6 0 1.253548 -1.360069 0.315171 7 1 0 1.092372 2.419258 0.237965 8 1 0 2.344081 1.169999 -1.530861 9 1 0 2.343908 -1.169198 -1.531307 10 1 0 1.092520 -2.419104 0.237372 11 1 0 0.272311 -1.226499 2.191006 12 1 0 0.272107 1.225848 2.191244 13 1 0 3.307843 -1.128586 -0.084819 14 1 0 3.307771 1.128838 -0.084206 15 6 0 -1.455843 1.147163 -0.221846 16 6 0 -0.345597 0.685244 -1.085743 17 6 0 -0.345697 -0.685023 -1.085864 18 6 0 -1.455574 -1.147296 -0.221894 19 1 0 0.059040 1.324404 -1.835318 20 1 0 0.059705 -1.324206 -1.834973 21 8 0 -2.002231 -0.000096 0.351908 22 8 0 -1.868555 -2.240294 0.012763 23 8 0 -1.868949 2.240103 0.012892 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366475 0.8950653 0.6724776 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6897736222 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\Regio\DW_ENDORTS_OPT21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000407 -0.000038 -0.000302 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.610366919 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0019 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 -0.000053754 0.000114481 0.000027890 2 6 -0.000053944 -0.000054188 0.000013779 3 6 0.000027245 -0.000000705 -0.000024454 4 6 0.000096479 0.000060543 -0.000050403 5 6 0.000093293 -0.000070445 -0.000038228 6 6 0.000014118 -0.000045060 -0.000096557 7 1 0.000001952 -0.000024607 -0.000002157 8 1 -0.000129271 -0.000055455 0.000076337 9 1 -0.000135660 0.000056524 0.000090153 10 1 0.000024981 0.000001637 0.000000898 11 1 0.000012795 0.000023211 0.000010524 12 1 0.000007656 -0.000009881 0.000013705 13 1 -0.000022447 -0.000016582 -0.000004546 14 1 -0.000043767 0.000021942 -0.000002434 15 6 -0.000043140 -0.000128859 0.000038261 16 6 0.000138141 -0.000097792 0.000037390 17 6 0.000283542 0.000064580 0.000046524 18 6 -0.000103244 0.000185952 0.000019378 19 1 -0.000016139 0.000138050 -0.000056101 20 1 -0.000066348 -0.000133003 -0.000098255 21 8 -0.000070007 -0.000018143 0.000027053 22 8 0.000024766 0.000040917 -0.000008448 23 8 0.000012752 -0.000053115 -0.000020309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000283542 RMS 0.000073773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000107744 RMS 0.000032254 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04505 0.00737 0.00832 0.01049 0.01301 Eigenvalues --- 0.01508 0.02037 0.02149 0.02193 0.02455 Eigenvalues --- 0.02806 0.03185 0.03461 0.03570 0.03688 Eigenvalues --- 0.03943 0.04877 0.04923 0.05077 0.05253 Eigenvalues --- 0.05435 0.05534 0.06056 0.06598 0.06754 Eigenvalues --- 0.07162 0.07746 0.07822 0.08495 0.09515 Eigenvalues --- 0.09618 0.11094 0.11446 0.13984 0.15323 Eigenvalues --- 0.15628 0.17339 0.21930 0.25020 0.25144 Eigenvalues --- 0.26383 0.28017 0.29482 0.29726 0.29963 Eigenvalues --- 0.30880 0.30953 0.31346 0.32456 0.33228 Eigenvalues --- 0.33392 0.33419 0.33522 0.33579 0.34589 Eigenvalues --- 0.35917 0.37553 0.42859 0.44946 0.45148 Eigenvalues --- 0.51560 0.95551 0.95754 Eigenvectors required to have negative eigenvalues: R8 R16 D5 D11 D47 1 -0.53423 -0.52810 0.15448 -0.14067 -0.13979 D17 D83 D53 D95 D19 1 0.13562 -0.12992 -0.12934 0.12772 0.12658 RFO step: Lambda0=1.637335743D-07 Lambda=-1.53488053D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00043601 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63841 -0.00010 0.00000 0.00007 0.00007 2.63848 R2 2.59040 0.00008 0.00000 -0.00004 -0.00004 2.59037 R3 2.02616 -0.00001 0.00000 -0.00004 -0.00004 2.02612 R4 2.59058 0.00001 0.00000 -0.00022 -0.00022 2.59036 R5 2.02614 0.00000 0.00000 -0.00001 -0.00001 2.02614 R6 2.86808 -0.00001 0.00000 -0.00010 -0.00010 2.86798 R7 2.02966 -0.00002 0.00000 -0.00009 -0.00009 2.02957 R8 4.21489 -0.00001 0.00000 0.00166 0.00166 4.21655 R9 2.94831 0.00006 0.00000 0.00016 0.00016 2.94846 R10 2.04433 -0.00008 0.00000 -0.00018 -0.00018 2.04415 R11 2.05042 -0.00003 0.00000 -0.00011 -0.00011 2.05031 R12 2.86807 -0.00003 0.00000 -0.00015 -0.00015 2.86793 R13 2.04436 -0.00008 0.00000 -0.00018 -0.00018 2.04418 R14 2.05039 -0.00002 0.00000 -0.00006 -0.00006 2.05033 R15 2.02962 -0.00001 0.00000 -0.00003 -0.00003 2.02959 R16 4.21548 -0.00002 0.00000 0.00109 0.00109 4.21657 R17 4.36602 -0.00006 0.00000 -0.00063 -0.00063 4.36540 R18 4.36434 -0.00005 0.00000 -0.00057 -0.00057 4.36377 R19 2.79803 0.00005 0.00000 0.00016 0.00016 2.79818 R20 2.63475 -0.00007 0.00000 -0.00025 -0.00025 2.63450 R21 2.25209 -0.00006 0.00000 -0.00005 -0.00005 2.25204 R22 2.58943 -0.00006 0.00000 -0.00031 -0.00031 2.58912 R23 2.01246 0.00007 0.00000 0.00017 0.00017 2.01264 R24 2.79779 0.00007 0.00000 0.00027 0.00027 2.79807 R25 2.01242 0.00008 0.00000 0.00017 0.00017 2.01259 R26 2.63490 -0.00009 0.00000 -0.00031 -0.00031 2.63459 R27 2.25208 -0.00005 0.00000 -0.00004 -0.00004 2.25204 A1 2.07473 0.00002 0.00000 0.00021 0.00021 2.07494 A2 2.08584 -0.00003 0.00000 -0.00021 -0.00021 2.08563 A3 2.09480 0.00002 0.00000 0.00009 0.00009 2.09489 A4 2.07485 0.00000 0.00000 0.00004 0.00004 2.07489 A5 2.08573 -0.00001 0.00000 -0.00007 -0.00007 2.08566 A6 2.09478 0.00002 0.00000 0.00012 0.00012 2.09490 A7 2.09622 0.00002 0.00000 0.00030 0.00030 2.09652 A8 2.07993 -0.00002 0.00000 0.00003 0.00003 2.07996 A9 1.70921 0.00001 0.00000 -0.00045 -0.00045 1.70876 A10 2.03533 0.00001 0.00000 0.00004 0.00004 2.03537 A11 1.63995 -0.00001 0.00000 -0.00039 -0.00039 1.63956 A12 1.71708 0.00000 0.00000 -0.00010 -0.00010 1.71699 A13 1.96292 -0.00001 0.00000 0.00011 0.00011 1.96303 A14 1.93207 -0.00002 0.00000 -0.00024 -0.00024 1.93183 A15 1.86448 -0.00001 0.00000 -0.00012 -0.00012 1.86437 A16 1.93911 0.00001 0.00000 -0.00031 -0.00031 1.93881 A17 1.89788 0.00002 0.00000 0.00046 0.00046 1.89834 A18 1.86270 0.00000 0.00000 0.00012 0.00012 1.86282 A19 1.96294 -0.00001 0.00000 0.00006 0.00006 1.96300 A20 1.93913 0.00002 0.00000 -0.00028 -0.00028 1.93884 A21 1.89792 0.00001 0.00000 0.00043 0.00043 1.89835 A22 1.93215 -0.00002 0.00000 -0.00031 -0.00031 1.93184 A23 1.86434 0.00000 0.00000 0.00001 0.00001 1.86435 A24 1.86268 0.00001 0.00000 0.00014 0.00014 1.86281 A25 2.09642 0.00000 0.00000 0.00017 0.00017 2.09659 A26 2.07989 0.00000 0.00000 0.00010 0.00010 2.07999 A27 1.70912 0.00000 0.00000 -0.00037 -0.00037 1.70875 A28 2.03541 0.00000 0.00000 -0.00005 -0.00005 2.03536 A29 1.63979 -0.00001 0.00000 -0.00030 -0.00030 1.63949 A30 1.71672 0.00001 0.00000 0.00012 0.00012 1.71684 A31 1.74996 0.00006 0.00000 0.00088 0.00088 1.75084 A32 1.74995 0.00006 0.00000 0.00099 0.00099 1.75094 A33 1.85172 0.00010 0.00000 0.00044 0.00044 1.85216 A34 2.29288 -0.00005 0.00000 -0.00032 -0.00032 2.29256 A35 2.13853 -0.00005 0.00000 -0.00012 -0.00012 2.13842 A36 1.64747 0.00002 0.00000 0.00040 0.00040 1.64787 A37 1.87832 0.00001 0.00000 -0.00007 -0.00007 1.87824 A38 1.55896 0.00000 0.00000 -0.00029 -0.00029 1.55867 A39 1.88806 -0.00004 0.00000 -0.00008 -0.00008 1.88798 A40 2.10405 -0.00001 0.00000 -0.00084 -0.00084 2.10322 A41 2.21448 0.00004 0.00000 0.00087 0.00087 2.21535 A42 1.87811 0.00000 0.00000 0.00007 0.00007 1.87818 A43 1.64731 0.00003 0.00000 0.00039 0.00039 1.64770 A44 1.55805 0.00001 0.00000 0.00008 0.00008 1.55813 A45 1.88834 -0.00006 0.00000 -0.00030 -0.00030 1.88805 A46 2.21461 0.00005 0.00000 0.00078 0.00078 2.21539 A47 2.10420 0.00000 0.00000 -0.00074 -0.00074 2.10346 A48 1.85163 0.00011 0.00000 0.00053 0.00053 1.85216 A49 2.29301 -0.00006 0.00000 -0.00040 -0.00040 2.29260 A50 2.13850 -0.00005 0.00000 -0.00013 -0.00013 2.13837 A51 1.81618 -0.00005 0.00000 -0.00053 -0.00053 1.81564 A52 1.81702 -0.00007 0.00000 -0.00079 -0.00079 1.81622 A53 1.93266 -0.00011 0.00000 -0.00048 -0.00048 1.93218 D1 0.00005 0.00000 0.00000 -0.00007 -0.00007 -0.00001 D2 2.89060 0.00000 0.00000 0.00033 0.00033 2.89093 D3 -2.89049 -0.00001 0.00000 -0.00047 -0.00047 -2.89096 D4 0.00006 0.00000 0.00000 -0.00007 -0.00007 -0.00001 D5 0.60166 0.00000 0.00000 -0.00077 -0.00077 0.60089 D6 -2.95024 0.00000 0.00000 -0.00017 -0.00017 -2.95041 D7 -1.13107 0.00001 0.00000 -0.00022 -0.00022 -1.13129 D8 -2.79230 0.00000 0.00000 -0.00040 -0.00040 -2.79270 D9 -0.06102 0.00000 0.00000 0.00019 0.00019 -0.06083 D10 1.75816 0.00001 0.00000 0.00014 0.00014 1.75830 D11 -0.60187 0.00000 0.00000 0.00089 0.00089 -0.60098 D12 2.95071 -0.00001 0.00000 -0.00014 -0.00014 2.95057 D13 1.13104 -0.00001 0.00000 0.00023 0.00023 1.13128 D14 2.79210 0.00000 0.00000 0.00052 0.00052 2.79262 D15 0.06150 -0.00001 0.00000 -0.00052 -0.00052 0.06098 D16 -1.75817 -0.00001 0.00000 -0.00014 -0.00014 -1.75832 D17 0.56643 0.00000 0.00000 -0.00083 -0.00083 0.56560 D18 2.74710 0.00000 0.00000 -0.00134 -0.00134 2.74576 D19 -1.51450 -0.00001 0.00000 -0.00139 -0.00139 -1.51589 D20 -2.97601 0.00000 0.00000 0.00017 0.00017 -2.97583 D21 -0.79534 0.00000 0.00000 -0.00033 -0.00033 -0.79567 D22 1.22625 -0.00001 0.00000 -0.00038 -0.00038 1.22586 D23 -1.20575 0.00000 0.00000 -0.00013 -0.00013 -1.20588 D24 0.97492 0.00000 0.00000 -0.00064 -0.00064 0.97428 D25 2.99650 -0.00001 0.00000 -0.00069 -0.00069 2.99581 D26 0.94992 -0.00003 0.00000 -0.00015 -0.00015 0.94977 D27 -0.98132 0.00000 0.00000 -0.00020 -0.00020 -0.98151 D28 3.05470 -0.00005 0.00000 -0.00100 -0.00100 3.05370 D29 3.06440 -0.00002 0.00000 0.00000 0.00000 3.06440 D30 1.13316 0.00001 0.00000 -0.00005 -0.00005 1.13311 D31 -1.11401 -0.00003 0.00000 -0.00085 -0.00085 -1.11486 D32 -1.16534 -0.00002 0.00000 -0.00005 -0.00005 -1.16539 D33 -3.09658 0.00001 0.00000 -0.00010 -0.00010 -3.09668 D34 0.93943 -0.00003 0.00000 -0.00090 -0.00090 0.93854 D35 -0.00032 0.00001 0.00000 0.00009 0.00009 -0.00023 D36 2.17662 -0.00002 0.00000 -0.00050 -0.00050 2.17612 D37 -2.06152 0.00000 0.00000 -0.00023 -0.00023 -2.06176 D38 -2.17713 0.00002 0.00000 0.00056 0.00056 -2.17657 D39 -0.00019 0.00000 0.00000 -0.00002 -0.00002 -0.00021 D40 2.04485 0.00002 0.00000 0.00024 0.00024 2.04509 D41 2.06102 0.00000 0.00000 0.00031 0.00031 2.06133 D42 -2.04523 -0.00003 0.00000 -0.00028 -0.00028 -2.04550 D43 -0.00018 0.00000 0.00000 -0.00001 -0.00001 -0.00020 D44 -0.62041 0.00001 0.00000 0.00046 0.00046 -0.61995 D45 1.57369 -0.00001 0.00000 0.00020 0.00020 1.57388 D46 -2.64311 0.00002 0.00000 0.00066 0.00066 -2.64245 D47 -0.56597 0.00001 0.00000 0.00074 0.00074 -0.56522 D48 2.97583 0.00001 0.00000 0.00013 0.00013 2.97596 D49 1.20605 0.00000 0.00000 0.00016 0.00016 1.20621 D50 -2.74674 0.00001 0.00000 0.00131 0.00131 -2.74542 D51 0.79507 0.00001 0.00000 0.00070 0.00070 0.79576 D52 -0.97471 0.00000 0.00000 0.00073 0.00073 -0.97399 D53 1.51493 0.00002 0.00000 0.00131 0.00131 1.51624 D54 -1.22645 0.00001 0.00000 0.00069 0.00069 -1.22576 D55 -2.99623 0.00001 0.00000 0.00072 0.00072 -2.99551 D56 -1.57403 0.00001 0.00000 -0.00012 -0.00012 -1.57415 D57 0.62016 -0.00001 0.00000 -0.00049 -0.00049 0.61968 D58 2.64271 -0.00001 0.00000 -0.00056 -0.00056 2.64215 D59 0.98166 -0.00003 0.00000 -0.00008 -0.00008 0.98158 D60 -0.94978 0.00003 0.00000 0.00008 0.00008 -0.94971 D61 -3.05463 0.00003 0.00000 0.00081 0.00081 -3.05382 D62 -1.13297 -0.00002 0.00000 -0.00014 -0.00014 -1.13311 D63 -3.06441 0.00003 0.00000 0.00002 0.00002 -3.06439 D64 1.11393 0.00004 0.00000 0.00075 0.00075 1.11468 D65 3.09677 -0.00002 0.00000 -0.00004 -0.00004 3.09673 D66 1.16533 0.00003 0.00000 0.00012 0.00012 1.16545 D67 -0.93952 0.00003 0.00000 0.00085 0.00085 -0.93867 D68 -0.32777 -0.00002 0.00000 -0.00138 -0.00138 -0.32915 D69 0.32859 0.00002 0.00000 0.00107 0.00107 0.32965 D70 -1.83500 -0.00001 0.00000 -0.00048 -0.00048 -1.83548 D71 0.08778 0.00000 0.00000 -0.00042 -0.00042 0.08736 D72 2.84582 -0.00002 0.00000 -0.00030 -0.00030 2.84552 D73 1.29552 0.00000 0.00000 -0.00039 -0.00039 1.29513 D74 -3.06488 0.00001 0.00000 -0.00033 -0.00033 -3.06522 D75 -0.30685 0.00000 0.00000 -0.00021 -0.00021 -0.30706 D76 -0.14678 0.00000 0.00000 0.00071 0.00071 -0.14607 D77 3.00467 -0.00001 0.00000 0.00063 0.00063 3.00529 D78 -0.00013 0.00000 0.00000 0.00008 0.00008 -0.00005 D79 1.76054 0.00001 0.00000 0.00043 0.00043 1.76097 D80 -1.79424 -0.00004 0.00000 -0.00047 -0.00047 -1.79471 D81 -1.76094 -0.00001 0.00000 -0.00031 -0.00031 -1.76125 D82 -0.00028 0.00001 0.00000 0.00005 0.00005 -0.00023 D83 2.72814 -0.00004 0.00000 -0.00086 -0.00086 2.72728 D84 1.79532 0.00003 0.00000 0.00006 0.00006 1.79538 D85 -2.72720 0.00004 0.00000 0.00041 0.00041 -2.72679 D86 0.00121 -0.00001 0.00000 -0.00049 -0.00049 0.00072 D87 0.65600 0.00001 0.00000 0.00063 0.00063 0.65664 D88 2.30886 0.00003 0.00000 0.00089 0.00089 2.30976 D89 -1.29334 -0.00001 0.00000 0.00071 0.00071 -1.29263 D90 1.83524 -0.00001 0.00000 0.00051 0.00051 1.83575 D91 -1.29560 -0.00001 0.00000 0.00055 0.00055 -1.29505 D92 -0.08732 -0.00001 0.00000 0.00034 0.00034 -0.08697 D93 3.06502 -0.00001 0.00000 0.00039 0.00039 3.06541 D94 -2.84672 0.00002 0.00000 0.00076 0.00076 -2.84596 D95 0.30562 0.00002 0.00000 0.00081 0.00081 0.30643 D96 -0.65643 -0.00001 0.00000 -0.00046 -0.00046 -0.65689 D97 1.29195 0.00002 0.00000 -0.00009 -0.00009 1.29187 D98 -2.30857 -0.00005 0.00000 -0.00094 -0.00094 -2.30950 D99 0.14661 0.00000 0.00000 -0.00067 -0.00067 0.14594 D100 -3.00455 0.00000 0.00000 -0.00071 -0.00071 -3.00526 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.002161 0.001800 NO RMS Displacement 0.000436 0.001200 YES Predicted change in Energy=-6.855784D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.826555 -0.699393 1.438937 2 6 0 0.833116 0.696813 1.437278 3 6 0 1.283532 1.355476 0.322709 4 6 0 2.413036 0.769018 -0.504100 5 6 0 2.405575 -0.791222 -0.502382 6 6 0 1.270722 -1.364971 0.325963 7 1 0 1.128388 2.415174 0.242395 8 1 0 2.389117 1.157182 -1.513492 9 1 0 2.377718 -1.181408 -1.510909 10 1 0 1.105490 -2.423338 0.248124 11 1 0 0.272389 -1.223825 2.192218 12 1 0 0.283909 1.228259 2.189286 13 1 0 3.329484 -1.144226 -0.056308 14 1 0 3.340190 1.114142 -0.058618 15 6 0 -1.422551 1.154215 -0.240042 16 6 0 -0.306161 0.686046 -1.092726 17 6 0 -0.312664 -0.684039 -1.091064 18 6 0 -1.433168 -1.139594 -0.237055 19 1 0 0.108116 1.323101 -1.838949 20 1 0 0.096053 -1.326828 -1.835401 21 8 0 -1.980406 0.010636 0.329688 22 8 0 -1.853188 -2.230396 -0.004787 23 8 0 -1.832379 2.249493 -0.010646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396222 0.000000 3 C 2.382705 1.370757 0.000000 4 C 2.906639 2.504059 1.517671 0.000000 5 C 2.504088 2.906743 2.558920 1.560259 0.000000 6 C 1.370763 2.382745 2.720479 2.558866 1.517641 7 H 3.350126 2.113693 1.074002 2.217523 3.530847 8 H 3.821689 3.367510 2.152504 1.081719 2.195198 9 H 3.367497 3.821690 3.315898 2.195238 1.081734 10 H 2.113723 3.350166 3.783741 3.530815 2.217494 11 H 1.072176 2.138504 3.342195 3.977930 3.463885 12 H 2.138535 1.072185 2.121212 3.463873 3.978046 13 H 2.949286 3.442684 3.252397 2.168156 1.084989 14 H 3.442374 2.949116 2.105586 1.084979 2.168143 15 C 3.363527 2.847921 2.771295 3.863914 4.302104 16 C 3.100292 2.774705 2.231303 2.783415 3.143937 17 C 2.774701 3.100335 2.950630 3.144096 2.783318 18 C 2.847644 3.363306 3.730840 4.302023 3.863639 19 H 3.918057 3.413433 2.460775 2.720567 3.396335 20 H 3.413005 3.917756 3.641744 3.396078 2.719873 21 O 3.100582 3.100565 3.530146 4.535712 4.535653 22 O 3.407247 4.226622 4.775431 5.238938 4.522818 23 O 4.226956 3.407663 3.258726 4.523146 5.239085 6 7 8 9 10 6 C 0.000000 7 H 3.783747 0.000000 8 H 3.315971 2.501024 0.000000 9 H 2.152495 4.191695 2.338619 0.000000 10 H 1.074011 4.838570 4.191791 2.501030 0.000000 11 H 2.121202 4.216262 4.886924 4.259972 2.431540 12 H 3.342247 2.431522 4.259990 4.886919 4.216309 13 H 2.105554 4.195638 2.881693 1.738709 2.583593 14 H 3.252168 2.583672 1.738692 2.881848 4.195442 15 C 3.731003 2.886183 4.018768 4.638133 4.407741 16 C 2.950578 2.613497 2.768310 3.296281 3.668638 17 C 2.231311 3.668769 3.296690 2.767996 2.613379 18 C 2.771066 4.407700 4.638355 4.018371 2.885859 19 H 3.642008 2.562337 2.310069 3.395771 4.403002 20 H 2.460243 4.402901 3.395891 2.309207 2.561714 21 O 3.530176 3.931161 4.878997 4.878731 3.931112 22 O 3.258400 5.525597 5.634628 4.611870 2.975730 23 O 4.775656 2.976176 4.612236 5.634428 5.525702 11 12 13 14 15 11 H 0.000000 12 H 2.452113 0.000000 13 H 3.795792 4.466196 0.000000 14 H 4.465843 3.795648 2.258395 0.000000 15 C 3.800498 2.969701 5.281896 4.766363 0.000000 16 C 3.843590 3.378428 4.200235 3.814252 1.480736 17 C 3.378402 3.843628 3.814149 4.200326 2.309819 18 C 2.969408 3.800291 4.766083 5.281677 2.293836 19 H 4.771176 4.033184 4.432011 3.695882 2.219902 20 H 4.032793 4.770940 3.695077 4.431672 3.317665 21 O 3.173011 3.172985 5.447718 5.447683 1.394119 22 O 3.218399 4.619895 5.295518 6.177378 3.419997 23 O 4.620238 3.218897 6.177722 5.295922 1.191727 16 17 18 19 20 16 C 0.000000 17 C 1.370101 0.000000 18 C 2.309823 1.480673 0.000000 19 H 1.065041 2.182887 3.317602 0.000000 20 H 2.182889 1.065019 2.219974 2.649958 0.000000 21 O 2.298377 2.298363 1.394165 3.284429 3.284525 22 O 3.475995 2.438121 1.191727 4.454009 2.822610 23 O 2.438156 3.475981 3.420020 2.822483 4.454060 21 22 23 21 O 0.000000 22 O 2.269423 0.000000 23 O 2.269409 4.479940 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.817434 -0.698141 1.433376 2 6 0 0.817295 0.698082 1.433510 3 6 0 1.253984 1.360329 0.315607 4 6 0 2.378407 0.780361 -0.522627 5 6 0 2.378431 -0.779898 -0.522911 6 6 0 1.254228 -1.360150 0.315366 7 1 0 1.093016 2.419373 0.238173 8 1 0 2.343078 1.169701 -1.531230 9 1 0 2.342899 -1.168918 -1.531648 10 1 0 1.093335 -2.419197 0.237687 11 1 0 0.272938 -1.226193 2.191166 12 1 0 0.272692 1.225920 2.191384 13 1 0 3.308200 -1.129036 -0.086065 14 1 0 3.308072 1.129358 -0.085474 15 6 0 -1.456309 1.146806 -0.221792 16 6 0 -0.345811 0.685096 -1.085618 17 6 0 -0.345739 -0.685006 -1.085716 18 6 0 -1.455917 -1.147030 -0.221753 19 1 0 0.058331 1.325088 -1.834878 20 1 0 0.058987 -1.324870 -1.834739 21 8 0 -2.003267 -0.000167 0.351668 22 8 0 -1.868494 -2.240131 0.013027 23 8 0 -1.869186 2.239809 0.012926 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2367470 0.8947685 0.6723467 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6470580883 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\Regio\DW_ENDORTS_OPT21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000018 -0.000061 -0.000017 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.610367791 A.U. after 9 cycles NFock= 9 Conv=0.77D-08 -V/T= 2.0019 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 0.000003661 -0.000034037 -0.000027435 2 6 -0.000001707 0.000028244 -0.000033989 3 6 -0.000007408 -0.000021679 0.000061362 4 6 0.000035447 -0.000002864 -0.000032337 5 6 0.000050416 0.000002749 -0.000025830 6 6 -0.000018920 0.000018249 0.000073294 7 1 0.000006168 0.000014599 -0.000005507 8 1 -0.000093045 -0.000017502 0.000017829 9 1 -0.000090170 0.000024483 0.000027702 10 1 0.000009244 -0.000009041 0.000005188 11 1 -0.000005958 -0.000007799 0.000005133 12 1 -0.000002855 0.000000478 0.000002033 13 1 0.000009027 0.000016495 0.000003592 14 1 0.000011379 -0.000012032 0.000009546 15 6 0.000005045 0.000014680 0.000068048 16 6 0.000012534 -0.000033282 -0.000061608 17 6 0.000083713 0.000052866 -0.000022803 18 6 -0.000051579 -0.000007937 0.000053138 19 1 0.000023457 0.000039200 -0.000010336 20 1 -0.000014664 -0.000046609 -0.000036395 21 8 0.000047996 -0.000015520 -0.000029090 22 8 -0.000002397 -0.000023153 -0.000017695 23 8 -0.000009385 0.000019412 -0.000023839 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093045 RMS 0.000033377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046983 RMS 0.000012880 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04704 0.00718 0.00789 0.01229 0.01312 Eigenvalues --- 0.01500 0.01746 0.02040 0.02190 0.02457 Eigenvalues --- 0.02804 0.03119 0.03296 0.03568 0.03690 Eigenvalues --- 0.03943 0.04829 0.04896 0.05051 0.05225 Eigenvalues --- 0.05444 0.05527 0.05846 0.06601 0.06808 Eigenvalues --- 0.07163 0.07650 0.07749 0.08289 0.09519 Eigenvalues --- 0.09600 0.11095 0.11446 0.13986 0.15325 Eigenvalues --- 0.15637 0.17348 0.21955 0.25020 0.25136 Eigenvalues --- 0.26387 0.28275 0.29477 0.29864 0.29953 Eigenvalues --- 0.30881 0.30973 0.31342 0.32428 0.33226 Eigenvalues --- 0.33393 0.33427 0.33519 0.33580 0.34557 Eigenvalues --- 0.35919 0.37591 0.42855 0.45072 0.45227 Eigenvalues --- 0.51573 0.95550 0.95797 Eigenvectors required to have negative eigenvalues: R8 R16 D5 D11 D47 1 -0.53598 -0.53097 0.15872 -0.14664 -0.14352 D17 D53 D19 D18 D50 1 0.14112 -0.13725 0.13574 0.12409 -0.12344 RFO step: Lambda0=2.296787724D-08 Lambda=-6.15912085D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038257 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63848 0.00002 0.00000 -0.00004 -0.00004 2.63844 R2 2.59037 -0.00003 0.00000 -0.00003 -0.00003 2.59033 R3 2.02612 0.00001 0.00000 0.00003 0.00003 2.02615 R4 2.59036 -0.00002 0.00000 -0.00001 -0.00001 2.59035 R5 2.02614 0.00000 0.00000 0.00000 0.00000 2.02614 R6 2.86798 0.00001 0.00000 0.00003 0.00003 2.86802 R7 2.02957 0.00001 0.00000 0.00005 0.00005 2.02962 R8 4.21655 0.00001 0.00000 -0.00052 -0.00052 4.21603 R9 2.94846 -0.00003 0.00000 -0.00010 -0.00010 2.94836 R10 2.04415 -0.00002 0.00000 -0.00003 -0.00003 2.04412 R11 2.05031 0.00001 0.00000 0.00002 0.00002 2.05033 R12 2.86793 0.00002 0.00000 0.00007 0.00007 2.86800 R13 2.04418 -0.00002 0.00000 -0.00004 -0.00004 2.04414 R14 2.05033 0.00000 0.00000 -0.00001 -0.00001 2.05032 R15 2.02959 0.00001 0.00000 0.00002 0.00002 2.02960 R16 4.21657 0.00002 0.00000 -0.00066 -0.00066 4.21591 R17 4.36540 -0.00005 0.00000 -0.00325 -0.00325 4.36215 R18 4.36377 -0.00003 0.00000 -0.00252 -0.00252 4.36124 R19 2.79818 0.00001 0.00000 0.00006 0.00006 2.79825 R20 2.63450 0.00001 0.00000 -0.00005 -0.00005 2.63446 R21 2.25204 0.00002 0.00000 0.00001 0.00001 2.25205 R22 2.58912 0.00001 0.00000 0.00010 0.00010 2.58921 R23 2.01264 0.00002 0.00000 0.00001 0.00001 2.01265 R24 2.79807 0.00003 0.00000 0.00018 0.00018 2.79825 R25 2.01259 0.00002 0.00000 0.00003 0.00003 2.01262 R26 2.63459 -0.00001 0.00000 -0.00013 -0.00013 2.63446 R27 2.25204 0.00002 0.00000 0.00001 0.00001 2.25205 A1 2.07494 -0.00001 0.00000 -0.00005 -0.00005 2.07489 A2 2.08563 0.00001 0.00000 0.00008 0.00008 2.08571 A3 2.09489 0.00000 0.00000 -0.00001 -0.00001 2.09487 A4 2.07489 0.00000 0.00000 0.00002 0.00002 2.07491 A5 2.08566 0.00000 0.00000 0.00002 0.00002 2.08569 A6 2.09490 0.00000 0.00000 0.00000 0.00000 2.09489 A7 2.09652 0.00000 0.00000 0.00020 0.00020 2.09672 A8 2.07996 0.00000 0.00000 0.00002 0.00002 2.07999 A9 1.70876 0.00001 0.00000 0.00012 0.00012 1.70888 A10 2.03537 0.00000 0.00000 -0.00013 -0.00013 2.03524 A11 1.63956 -0.00001 0.00000 -0.00045 -0.00045 1.63911 A12 1.71699 0.00000 0.00000 0.00009 0.00009 1.71708 A13 1.96303 0.00000 0.00000 -0.00002 -0.00002 1.96301 A14 1.93183 -0.00001 0.00000 -0.00027 -0.00027 1.93156 A15 1.86437 0.00001 0.00000 0.00029 0.00029 1.86466 A16 1.93881 0.00001 0.00000 -0.00034 -0.00034 1.93847 A17 1.89834 -0.00001 0.00000 0.00007 0.00007 1.89841 A18 1.86282 0.00001 0.00000 0.00032 0.00032 1.86314 A19 1.96300 0.00001 0.00000 -0.00001 -0.00001 1.96299 A20 1.93884 0.00000 0.00000 -0.00037 -0.00037 1.93848 A21 1.89835 -0.00001 0.00000 0.00008 0.00008 1.89843 A22 1.93184 -0.00001 0.00000 -0.00032 -0.00032 1.93152 A23 1.86435 0.00001 0.00000 0.00034 0.00034 1.86470 A24 1.86281 0.00001 0.00000 0.00033 0.00033 1.86314 A25 2.09659 0.00000 0.00000 0.00016 0.00016 2.09675 A26 2.07999 0.00000 0.00000 -0.00007 -0.00007 2.07992 A27 1.70875 0.00001 0.00000 0.00018 0.00018 1.70893 A28 2.03536 0.00000 0.00000 -0.00011 -0.00011 2.03525 A29 1.63949 -0.00002 0.00000 -0.00042 -0.00042 1.63907 A30 1.71684 0.00000 0.00000 0.00028 0.00028 1.71713 A31 1.75084 0.00003 0.00000 0.00092 0.00092 1.75176 A32 1.75094 0.00004 0.00000 0.00091 0.00091 1.75185 A33 1.85216 -0.00002 0.00000 -0.00001 -0.00001 1.85216 A34 2.29256 -0.00001 0.00000 -0.00011 -0.00011 2.29245 A35 2.13842 0.00003 0.00000 0.00012 0.00012 2.13853 A36 1.64787 -0.00002 0.00000 0.00003 0.00003 1.64790 A37 1.87824 0.00000 0.00000 -0.00007 -0.00007 1.87818 A38 1.55867 0.00001 0.00000 -0.00017 -0.00017 1.55850 A39 1.88798 0.00000 0.00000 -0.00003 -0.00003 1.88795 A40 2.10322 -0.00001 0.00000 -0.00040 -0.00040 2.10281 A41 2.21535 0.00001 0.00000 0.00050 0.00050 2.21585 A42 1.87818 0.00000 0.00000 0.00010 0.00010 1.87828 A43 1.64770 -0.00001 0.00000 0.00009 0.00009 1.64779 A44 1.55813 0.00002 0.00000 0.00026 0.00026 1.55839 A45 1.88805 0.00000 0.00000 -0.00005 -0.00005 1.88800 A46 2.21539 0.00001 0.00000 0.00034 0.00034 2.21573 A47 2.10346 -0.00002 0.00000 -0.00052 -0.00052 2.10293 A48 1.85216 -0.00002 0.00000 -0.00004 -0.00004 1.85212 A49 2.29260 -0.00001 0.00000 -0.00011 -0.00011 2.29249 A50 2.13837 0.00003 0.00000 0.00016 0.00016 2.13853 A51 1.81564 -0.00002 0.00000 -0.00017 -0.00017 1.81548 A52 1.81622 -0.00003 0.00000 -0.00048 -0.00048 1.81575 A53 1.93218 0.00003 0.00000 0.00007 0.00007 1.93225 D1 -0.00001 0.00000 0.00000 -0.00005 -0.00005 -0.00007 D2 2.89093 0.00000 0.00000 0.00011 0.00011 2.89104 D3 -2.89096 0.00000 0.00000 -0.00012 -0.00012 -2.89108 D4 -0.00001 0.00000 0.00000 0.00004 0.00004 0.00003 D5 0.60089 -0.00001 0.00000 -0.00018 -0.00018 0.60071 D6 -2.95041 -0.00001 0.00000 -0.00026 -0.00026 -2.95067 D7 -1.13129 0.00000 0.00000 0.00017 0.00017 -1.13112 D8 -2.79270 -0.00001 0.00000 -0.00010 -0.00010 -2.79281 D9 -0.06083 0.00000 0.00000 -0.00018 -0.00018 -0.06101 D10 1.75830 0.00001 0.00000 0.00024 0.00024 1.75854 D11 -0.60098 0.00001 0.00000 0.00035 0.00035 -0.60063 D12 2.95057 0.00000 0.00000 0.00014 0.00014 2.95070 D13 1.13128 0.00000 0.00000 -0.00005 -0.00005 1.13122 D14 2.79262 0.00001 0.00000 0.00019 0.00019 2.79280 D15 0.06098 0.00000 0.00000 -0.00003 -0.00003 0.06095 D16 -1.75832 0.00000 0.00000 -0.00022 -0.00022 -1.75854 D17 0.56560 -0.00001 0.00000 -0.00041 -0.00041 0.56519 D18 2.74576 -0.00001 0.00000 -0.00107 -0.00107 2.74469 D19 -1.51589 0.00000 0.00000 -0.00067 -0.00067 -1.51656 D20 -2.97583 0.00000 0.00000 -0.00016 -0.00016 -2.97600 D21 -0.79567 0.00000 0.00000 -0.00083 -0.00083 -0.79650 D22 1.22586 0.00001 0.00000 -0.00042 -0.00042 1.22544 D23 -1.20588 -0.00001 0.00000 -0.00031 -0.00031 -1.20620 D24 0.97428 -0.00001 0.00000 -0.00098 -0.00098 0.97330 D25 2.99581 0.00000 0.00000 -0.00057 -0.00057 2.99524 D26 0.94977 0.00000 0.00000 -0.00005 -0.00005 0.94972 D27 -0.98151 0.00000 0.00000 -0.00001 -0.00001 -0.98153 D28 3.05370 -0.00001 0.00000 -0.00047 -0.00047 3.05323 D29 3.06440 0.00000 0.00000 0.00009 0.00009 3.06448 D30 1.13311 0.00001 0.00000 0.00012 0.00012 1.13323 D31 -1.11486 -0.00001 0.00000 -0.00033 -0.00033 -1.11519 D32 -1.16539 0.00000 0.00000 -0.00013 -0.00013 -1.16552 D33 -3.09668 0.00000 0.00000 -0.00009 -0.00009 -3.09677 D34 0.93854 -0.00001 0.00000 -0.00054 -0.00054 0.93799 D35 -0.00023 0.00000 0.00000 0.00017 0.00017 -0.00006 D36 2.17612 -0.00001 0.00000 -0.00053 -0.00053 2.17559 D37 -2.06176 -0.00001 0.00000 -0.00030 -0.00030 -2.06205 D38 -2.17657 0.00001 0.00000 0.00081 0.00081 -2.17576 D39 -0.00021 0.00000 0.00000 0.00010 0.00010 -0.00012 D40 2.04509 0.00001 0.00000 0.00033 0.00033 2.04543 D41 2.06133 0.00000 0.00000 0.00056 0.00056 2.06189 D42 -2.04550 -0.00001 0.00000 -0.00014 -0.00014 -2.04565 D43 -0.00020 0.00000 0.00000 0.00009 0.00009 -0.00010 D44 -0.61995 0.00000 0.00000 0.00076 0.00076 -0.61919 D45 1.57388 0.00000 0.00000 0.00028 0.00028 1.57417 D46 -2.64245 -0.00001 0.00000 0.00038 0.00038 -2.64207 D47 -0.56522 0.00001 0.00000 0.00008 0.00008 -0.56514 D48 2.97596 0.00000 0.00000 0.00015 0.00015 2.97611 D49 1.20621 0.00001 0.00000 0.00007 0.00007 1.20628 D50 -2.74542 0.00001 0.00000 0.00082 0.00082 -2.74461 D51 0.79576 0.00001 0.00000 0.00089 0.00089 0.79665 D52 -0.97399 0.00001 0.00000 0.00080 0.00080 -0.97319 D53 1.51624 0.00000 0.00000 0.00039 0.00039 1.51664 D54 -1.22576 0.00000 0.00000 0.00046 0.00046 -1.22529 D55 -2.99551 0.00000 0.00000 0.00038 0.00038 -2.99513 D56 -1.57415 0.00000 0.00000 0.00002 0.00002 -1.57413 D57 0.61968 0.00000 0.00000 -0.00050 -0.00050 0.61918 D58 2.64215 0.00001 0.00000 -0.00007 -0.00007 2.64209 D59 0.98158 0.00000 0.00000 -0.00012 -0.00012 0.98145 D60 -0.94971 0.00000 0.00000 -0.00013 -0.00013 -0.94983 D61 -3.05382 0.00002 0.00000 0.00037 0.00037 -3.05345 D62 -1.13311 0.00000 0.00000 -0.00023 -0.00023 -1.13334 D63 -3.06439 0.00000 0.00000 -0.00023 -0.00023 -3.06462 D64 1.11468 0.00001 0.00000 0.00027 0.00027 1.11495 D65 3.09673 0.00000 0.00000 -0.00008 -0.00008 3.09665 D66 1.16545 0.00000 0.00000 -0.00008 -0.00008 1.16536 D67 -0.93867 0.00001 0.00000 0.00042 0.00042 -0.93826 D68 -0.32915 -0.00001 0.00000 -0.00122 -0.00122 -0.33037 D69 0.32965 0.00000 0.00000 0.00065 0.00065 0.33030 D70 -1.83548 0.00000 0.00000 0.00006 0.00006 -1.83541 D71 0.08736 -0.00001 0.00000 0.00000 0.00000 0.08736 D72 2.84552 0.00000 0.00000 0.00028 0.00028 2.84580 D73 1.29513 0.00001 0.00000 0.00020 0.00020 1.29534 D74 -3.06522 0.00000 0.00000 0.00014 0.00014 -3.06508 D75 -0.30706 0.00001 0.00000 0.00042 0.00042 -0.30663 D76 -0.14607 0.00000 0.00000 -0.00024 -0.00024 -0.14631 D77 3.00529 -0.00001 0.00000 -0.00036 -0.00036 3.00493 D78 -0.00005 0.00000 0.00000 0.00009 0.00009 0.00004 D79 1.76097 -0.00001 0.00000 0.00021 0.00021 1.76117 D80 -1.79471 -0.00002 0.00000 -0.00052 -0.00052 -1.79523 D81 -1.76125 0.00002 0.00000 0.00010 0.00010 -1.76115 D82 -0.00023 0.00001 0.00000 0.00021 0.00021 -0.00002 D83 2.72728 0.00000 0.00000 -0.00051 -0.00051 2.72677 D84 1.79538 0.00002 0.00000 0.00005 0.00005 1.79543 D85 -2.72679 0.00000 0.00000 0.00017 0.00017 -2.72662 D86 0.00072 -0.00001 0.00000 -0.00055 -0.00055 0.00016 D87 0.65664 0.00001 0.00000 0.00076 0.00076 0.65740 D88 2.30976 -0.00001 0.00000 0.00068 0.00068 2.31043 D89 -1.29263 0.00000 0.00000 0.00084 0.00084 -1.29179 D90 1.83575 -0.00001 0.00000 -0.00022 -0.00022 1.83553 D91 -1.29505 -0.00001 0.00000 -0.00020 -0.00020 -1.29525 D92 -0.08697 0.00000 0.00000 -0.00035 -0.00035 -0.08732 D93 3.06541 0.00000 0.00000 -0.00032 -0.00032 3.06509 D94 -2.84596 0.00000 0.00000 0.00009 0.00009 -2.84587 D95 0.30643 0.00000 0.00000 0.00011 0.00011 0.30654 D96 -0.65689 -0.00001 0.00000 -0.00047 -0.00047 -0.65737 D97 1.29187 0.00001 0.00000 -0.00004 -0.00004 1.29183 D98 -2.30950 0.00000 0.00000 -0.00071 -0.00071 -2.31021 D99 0.14594 0.00000 0.00000 0.00036 0.00036 0.14630 D100 -3.00526 0.00000 0.00000 0.00033 0.00033 -3.00493 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002333 0.001800 NO RMS Displacement 0.000383 0.001200 YES Predicted change in Energy=-2.964182D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.826441 -0.699369 1.439234 2 6 0 0.833011 0.696815 1.437515 3 6 0 1.283526 1.355447 0.322973 4 6 0 2.412794 0.768971 -0.504178 5 6 0 2.405385 -0.791214 -0.502316 6 6 0 1.270652 -1.364926 0.326286 7 1 0 1.128510 2.415187 0.242651 8 1 0 2.387883 1.156702 -1.513695 9 1 0 2.376664 -1.181108 -1.510907 10 1 0 1.105611 -2.423344 0.248612 11 1 0 0.272307 -1.223850 2.192527 12 1 0 0.283867 1.228317 2.189529 13 1 0 3.329557 -1.144226 -0.056809 14 1 0 3.340245 1.114239 -0.059404 15 6 0 -1.422293 1.154172 -0.240159 16 6 0 -0.305661 0.686105 -1.092639 17 6 0 -0.312067 -0.684032 -1.090959 18 6 0 -1.432981 -1.139620 -0.237337 19 1 0 0.108603 1.323610 -1.838495 20 1 0 0.096364 -1.327103 -1.835232 21 8 0 -1.980140 0.010552 0.329436 22 8 0 -1.853144 -2.230465 -0.005500 23 8 0 -1.832259 2.249454 -0.011012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396201 0.000000 3 C 2.382695 1.370752 0.000000 4 C 2.906784 2.504215 1.517688 0.000000 5 C 2.504220 2.906808 2.558871 1.560204 0.000000 6 C 1.370746 2.382674 2.720405 2.558843 1.517678 7 H 3.350152 2.113722 1.074026 2.217469 3.530779 8 H 3.821374 3.367308 2.152314 1.081703 2.194897 9 H 3.367283 3.821341 3.315445 2.194908 1.081710 10 H 2.113671 3.350103 3.783707 3.530764 2.217465 11 H 1.072191 2.138547 3.342240 3.978095 3.464012 12 H 2.138528 1.072185 2.121205 3.464013 3.978112 13 H 2.949854 3.443135 3.252513 2.168160 1.084983 14 H 3.443008 2.949785 2.105822 1.084987 2.168152 15 C 3.363447 2.847834 2.771116 3.863415 4.301671 16 C 3.100254 2.774593 2.231030 2.782653 3.143362 17 C 2.774583 3.100181 2.950355 3.143310 2.782541 18 C 2.847754 3.363383 3.730780 4.301618 3.863244 19 H 3.918066 3.413192 2.460366 2.719802 3.396036 20 H 3.413091 3.917878 3.641878 3.395745 2.719452 21 O 3.100409 3.100421 3.529915 4.535194 4.535137 22 O 3.407593 4.226901 4.775496 5.238658 4.522537 23 O 4.226992 3.407724 3.258667 4.522777 5.238766 6 7 8 9 10 6 C 0.000000 7 H 3.783709 0.000000 8 H 3.315470 2.500912 0.000000 9 H 2.152284 4.191204 2.337839 0.000000 10 H 1.074020 4.838589 4.191262 2.500926 0.000000 11 H 2.121191 4.216360 4.886591 4.259762 2.431458 12 H 3.342204 2.431546 4.259798 4.886548 4.216284 13 H 2.105840 4.195677 2.881586 1.738898 2.583672 14 H 3.252419 2.583695 1.738896 2.881660 4.195587 15 C 3.730772 2.886150 4.017380 4.636853 4.407699 16 C 2.950396 2.613345 2.766574 3.294890 3.668694 17 C 2.230963 3.668642 3.294956 2.766354 2.613325 18 C 2.770932 4.407753 4.636938 4.017100 2.885922 19 H 3.642095 2.561820 2.308348 3.394853 4.403374 20 H 2.460192 4.403142 3.394662 2.307871 2.561783 21 O 3.529815 3.931095 4.877542 4.877361 3.930934 22 O 3.258426 5.525751 5.633282 4.610713 2.975905 23 O 4.775517 2.976233 4.611047 5.633247 5.525715 11 12 13 14 15 11 H 0.000000 12 H 2.452196 0.000000 13 H 3.796398 4.466679 0.000000 14 H 4.466553 3.796335 2.258491 0.000000 15 C 3.800607 2.969825 5.281697 4.766134 0.000000 16 C 3.843734 3.378485 4.199746 3.813595 1.480768 17 C 3.378488 3.843672 3.813485 4.199674 2.309860 18 C 2.969738 3.800576 4.765961 5.281594 2.293819 19 H 4.771319 4.032961 4.431610 3.694930 2.219691 20 H 4.032923 4.771167 3.694560 4.431307 3.317725 21 O 3.173070 3.173110 5.447529 5.447551 1.394094 22 O 3.219028 4.620405 5.295559 6.177479 3.420010 23 O 4.620457 3.219176 6.177662 5.295833 1.191731 16 17 18 19 20 16 C 0.000000 17 C 1.370153 0.000000 18 C 2.309906 1.480770 0.000000 19 H 1.065048 2.183208 3.317784 0.000000 20 H 2.183135 1.065035 2.219756 2.650743 0.000000 21 O 2.298379 2.298355 1.394098 3.284340 3.284353 22 O 3.476055 2.438155 1.191733 4.454186 2.822156 23 O 2.438129 3.476004 3.420011 2.822025 4.454113 21 22 23 21 O 0.000000 22 O 2.269464 0.000000 23 O 2.269462 4.479972 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.817374 -0.698079 1.433665 2 6 0 0.817324 0.698122 1.433669 3 6 0 1.254020 1.360258 0.315710 4 6 0 2.378073 0.780166 -0.522966 5 6 0 2.378062 -0.780039 -0.523031 6 6 0 1.254045 -1.360147 0.315663 7 1 0 1.093231 2.419350 0.238232 8 1 0 2.341658 1.169020 -1.531701 9 1 0 2.341523 -1.168819 -1.531798 10 1 0 1.093276 -2.419239 0.238218 11 1 0 0.272970 -1.226110 2.191557 12 1 0 0.272902 1.226085 2.191587 13 1 0 3.308119 -1.129214 -0.086845 14 1 0 3.308099 1.129278 -0.086651 15 6 0 -1.456088 1.146850 -0.221747 16 6 0 -0.345473 0.685136 -1.085477 17 6 0 -0.345382 -0.685016 -1.085490 18 6 0 -1.455899 -1.146969 -0.221759 19 1 0 0.058606 1.325518 -1.834449 20 1 0 0.058937 -1.325224 -1.834462 21 8 0 -2.003036 -0.000105 0.351699 22 8 0 -1.868657 -2.240079 0.012695 23 8 0 -1.869015 2.239892 0.012716 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366968 0.8948796 0.6724250 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6681391636 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\Regio\DW_ENDORTS_OPT21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000013 -0.000006 0.000027 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.610368132 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0019 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 -0.000001441 0.000006721 0.000003647 2 6 0.000009189 0.000003909 0.000008009 3 6 -0.000011803 0.000001866 0.000004360 4 6 0.000020616 -0.000017710 -0.000018781 5 6 0.000016809 0.000018773 -0.000027041 6 6 -0.000001060 -0.000010760 0.000011275 7 1 0.000003303 -0.000001397 0.000005487 8 1 -0.000037218 0.000017608 0.000025977 9 1 -0.000032695 -0.000013528 0.000029864 10 1 0.000002908 -0.000003747 -0.000002377 11 1 0.000001873 0.000003831 0.000000621 12 1 -0.000001734 0.000001898 0.000001755 13 1 -0.000004886 -0.000002097 0.000004826 14 1 -0.000006176 0.000001853 0.000002125 15 6 0.000026442 0.000005893 0.000019649 16 6 -0.000006190 0.000007256 0.000003106 17 6 0.000009959 -0.000009848 -0.000008441 18 6 0.000017916 0.000003191 0.000008722 19 1 0.000022336 -0.000010335 -0.000036732 20 1 0.000010059 -0.000005609 -0.000043225 21 8 -0.000014625 -0.000001211 0.000014589 22 8 -0.000008701 0.000001659 -0.000004705 23 8 -0.000014882 0.000001780 -0.000002710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043225 RMS 0.000014452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026898 RMS 0.000006300 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04810 0.00684 0.00775 0.01088 0.01309 Eigenvalues --- 0.01506 0.01787 0.02041 0.02191 0.02452 Eigenvalues --- 0.02800 0.03033 0.03255 0.03634 0.03694 Eigenvalues --- 0.03945 0.04749 0.04894 0.05036 0.05204 Eigenvalues --- 0.05428 0.05466 0.05648 0.06601 0.06774 Eigenvalues --- 0.07167 0.07525 0.07749 0.08227 0.09520 Eigenvalues --- 0.09581 0.11091 0.11447 0.13986 0.15326 Eigenvalues --- 0.15641 0.17350 0.21980 0.25020 0.25132 Eigenvalues --- 0.26387 0.28377 0.29472 0.29872 0.30040 Eigenvalues --- 0.30881 0.30987 0.31344 0.32402 0.33224 Eigenvalues --- 0.33394 0.33433 0.33518 0.33581 0.34536 Eigenvalues --- 0.35915 0.37620 0.42853 0.45098 0.45320 Eigenvalues --- 0.51568 0.95550 0.95815 Eigenvectors required to have negative eigenvalues: R8 R16 D5 D11 D47 1 -0.53225 -0.53190 0.15875 -0.14705 -0.14334 D17 D53 D19 D18 D50 1 0.14160 -0.13785 0.13673 0.12499 -0.12418 RFO step: Lambda0=1.783392045D-10 Lambda=-1.27937742D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016955 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63844 0.00000 0.00000 -0.00001 -0.00001 2.63843 R2 2.59033 0.00001 0.00000 0.00002 0.00002 2.59035 R3 2.02615 0.00000 0.00000 -0.00001 -0.00001 2.02614 R4 2.59035 0.00000 0.00000 -0.00001 -0.00001 2.59034 R5 2.02614 0.00000 0.00000 0.00001 0.00001 2.02615 R6 2.86802 0.00000 0.00000 0.00000 0.00000 2.86801 R7 2.02962 0.00000 0.00000 0.00000 0.00000 2.02961 R8 4.21603 0.00001 0.00000 -0.00017 -0.00017 4.21587 R9 2.94836 0.00000 0.00000 0.00004 0.00004 2.94840 R10 2.04412 -0.00001 0.00000 -0.00003 -0.00003 2.04409 R11 2.05033 0.00000 0.00000 -0.00002 -0.00002 2.05031 R12 2.86800 0.00000 0.00000 0.00000 0.00000 2.86800 R13 2.04414 -0.00001 0.00000 -0.00004 -0.00004 2.04409 R14 2.05032 0.00000 0.00000 -0.00001 -0.00001 2.05031 R15 2.02960 0.00000 0.00000 0.00001 0.00001 2.02962 R16 4.21591 0.00001 0.00000 -0.00003 -0.00003 4.21588 R17 4.36215 -0.00002 0.00000 -0.00145 -0.00145 4.36069 R18 4.36124 -0.00001 0.00000 -0.00098 -0.00098 4.36027 R19 2.79825 0.00001 0.00000 0.00003 0.00003 2.79828 R20 2.63446 0.00001 0.00000 0.00002 0.00002 2.63447 R21 2.25205 0.00001 0.00000 0.00001 0.00001 2.25205 R22 2.58921 0.00001 0.00000 0.00004 0.00004 2.58925 R23 2.01265 0.00002 0.00000 0.00005 0.00005 2.01270 R24 2.79825 0.00000 0.00000 0.00002 0.00002 2.79827 R25 2.01262 0.00003 0.00000 0.00007 0.00007 2.01270 R26 2.63446 0.00001 0.00000 0.00002 0.00002 2.63449 R27 2.25205 0.00000 0.00000 0.00000 0.00000 2.25205 A1 2.07489 0.00000 0.00000 0.00003 0.00003 2.07492 A2 2.08571 0.00000 0.00000 -0.00002 -0.00002 2.08569 A3 2.09487 0.00000 0.00000 0.00002 0.00002 2.09489 A4 2.07491 0.00000 0.00000 -0.00002 -0.00002 2.07489 A5 2.08569 0.00000 0.00000 0.00002 0.00002 2.08570 A6 2.09489 0.00000 0.00000 0.00000 0.00000 2.09489 A7 2.09672 0.00000 0.00000 0.00004 0.00004 2.09676 A8 2.07999 0.00000 0.00000 -0.00003 -0.00003 2.07996 A9 1.70888 0.00001 0.00000 0.00016 0.00016 1.70904 A10 2.03524 0.00000 0.00000 -0.00003 -0.00003 2.03520 A11 1.63911 -0.00001 0.00000 -0.00021 -0.00021 1.63890 A12 1.71708 0.00000 0.00000 0.00010 0.00010 1.71718 A13 1.96301 0.00000 0.00000 0.00000 0.00000 1.96301 A14 1.93156 -0.00001 0.00000 -0.00022 -0.00022 1.93134 A15 1.86466 0.00000 0.00000 0.00000 0.00000 1.86465 A16 1.93847 0.00001 0.00000 0.00009 0.00009 1.93855 A17 1.89841 0.00000 0.00000 0.00007 0.00007 1.89849 A18 1.86314 0.00000 0.00000 0.00007 0.00007 1.86321 A19 1.96299 0.00000 0.00000 0.00000 0.00000 1.96299 A20 1.93848 0.00001 0.00000 0.00010 0.00010 1.93858 A21 1.89843 0.00000 0.00000 0.00007 0.00007 1.89849 A22 1.93152 -0.00001 0.00000 -0.00022 -0.00022 1.93131 A23 1.86470 0.00000 0.00000 -0.00003 -0.00003 1.86467 A24 1.86314 0.00000 0.00000 0.00008 0.00008 1.86322 A25 2.09675 0.00000 0.00000 0.00002 0.00002 2.09677 A26 2.07992 0.00000 0.00000 0.00003 0.00003 2.07995 A27 1.70893 0.00001 0.00000 0.00012 0.00012 1.70905 A28 2.03525 0.00000 0.00000 -0.00005 -0.00005 2.03520 A29 1.63907 -0.00001 0.00000 -0.00021 -0.00021 1.63886 A30 1.71713 0.00000 0.00000 0.00011 0.00011 1.71723 A31 1.75176 0.00002 0.00000 0.00042 0.00042 1.75218 A32 1.75185 0.00002 0.00000 0.00039 0.00039 1.75224 A33 1.85216 0.00000 0.00000 -0.00003 -0.00003 1.85212 A34 2.29245 0.00001 0.00000 0.00004 0.00004 2.29249 A35 2.13853 -0.00001 0.00000 -0.00001 -0.00001 2.13853 A36 1.64790 -0.00001 0.00000 -0.00012 -0.00012 1.64778 A37 1.87818 0.00000 0.00000 0.00003 0.00003 1.87820 A38 1.55850 0.00001 0.00000 0.00007 0.00007 1.55857 A39 1.88795 0.00000 0.00000 0.00002 0.00002 1.88797 A40 2.10281 0.00001 0.00000 0.00010 0.00010 2.10291 A41 2.21585 -0.00001 0.00000 -0.00011 -0.00011 2.21573 A42 1.87828 0.00000 0.00000 -0.00002 -0.00002 1.87826 A43 1.64779 -0.00001 0.00000 -0.00012 -0.00012 1.64767 A44 1.55839 0.00001 0.00000 0.00021 0.00021 1.55860 A45 1.88800 0.00000 0.00000 -0.00004 -0.00004 1.88796 A46 2.21573 0.00000 0.00000 -0.00005 -0.00005 2.21568 A47 2.10293 0.00000 0.00000 0.00005 0.00005 2.10298 A48 1.85212 0.00001 0.00000 0.00001 0.00001 1.85213 A49 2.29249 0.00000 0.00000 0.00000 0.00000 2.29249 A50 2.13853 -0.00001 0.00000 -0.00001 -0.00001 2.13852 A51 1.81548 -0.00001 0.00000 0.00001 0.00001 1.81549 A52 1.81575 -0.00002 0.00000 -0.00013 -0.00013 1.81562 A53 1.93225 -0.00001 0.00000 -0.00002 -0.00002 1.93224 D1 -0.00007 0.00000 0.00000 0.00008 0.00008 0.00002 D2 2.89104 0.00000 0.00000 0.00007 0.00007 2.89111 D3 -2.89108 0.00000 0.00000 -0.00002 -0.00002 -2.89110 D4 0.00003 0.00000 0.00000 -0.00004 -0.00004 -0.00001 D5 0.60071 0.00000 0.00000 -0.00011 -0.00011 0.60061 D6 -2.95067 0.00000 0.00000 -0.00014 -0.00014 -2.95081 D7 -1.13112 0.00000 0.00000 0.00007 0.00007 -1.13105 D8 -2.79281 0.00000 0.00000 -0.00001 -0.00001 -2.79281 D9 -0.06101 0.00000 0.00000 -0.00003 -0.00003 -0.06104 D10 1.75854 0.00000 0.00000 0.00017 0.00017 1.75871 D11 -0.60063 0.00000 0.00000 0.00001 0.00001 -0.60062 D12 2.95070 0.00000 0.00000 0.00007 0.00007 2.95077 D13 1.13122 0.00000 0.00000 -0.00013 -0.00013 1.13109 D14 2.79280 0.00000 0.00000 0.00002 0.00002 2.79282 D15 0.06095 0.00000 0.00000 0.00008 0.00008 0.06103 D16 -1.75854 0.00000 0.00000 -0.00012 -0.00012 -1.75866 D17 0.56519 0.00000 0.00000 -0.00008 -0.00008 0.56511 D18 2.74469 0.00001 0.00000 -0.00013 -0.00013 2.74455 D19 -1.51656 0.00000 0.00000 -0.00016 -0.00016 -1.51672 D20 -2.97600 0.00000 0.00000 -0.00014 -0.00014 -2.97613 D21 -0.79650 0.00000 0.00000 -0.00019 -0.00019 -0.79669 D22 1.22544 0.00000 0.00000 -0.00022 -0.00022 1.22522 D23 -1.20620 0.00000 0.00000 -0.00014 -0.00014 -1.20634 D24 0.97330 0.00000 0.00000 -0.00020 -0.00020 0.97310 D25 2.99524 0.00000 0.00000 -0.00023 -0.00023 2.99501 D26 0.94972 0.00000 0.00000 0.00000 0.00000 0.94972 D27 -0.98153 0.00000 0.00000 0.00001 0.00001 -0.98151 D28 3.05323 0.00000 0.00000 0.00010 0.00010 3.05333 D29 3.06448 0.00000 0.00000 0.00003 0.00003 3.06451 D30 1.13323 0.00000 0.00000 0.00004 0.00004 1.13328 D31 -1.11519 0.00000 0.00000 0.00013 0.00013 -1.11507 D32 -1.16552 0.00000 0.00000 -0.00003 -0.00003 -1.16555 D33 -3.09677 0.00000 0.00000 -0.00002 -0.00002 -3.09679 D34 0.93799 0.00000 0.00000 0.00007 0.00007 0.93806 D35 -0.00006 0.00000 0.00000 0.00007 0.00007 0.00001 D36 2.17559 0.00000 0.00000 -0.00014 -0.00014 2.17545 D37 -2.06205 0.00000 0.00000 0.00006 0.00006 -2.06200 D38 -2.17576 0.00000 0.00000 0.00029 0.00029 -2.17547 D39 -0.00012 0.00000 0.00000 0.00008 0.00008 -0.00004 D40 2.04543 0.00001 0.00000 0.00028 0.00028 2.04571 D41 2.06189 0.00000 0.00000 0.00011 0.00011 2.06200 D42 -2.04565 -0.00001 0.00000 -0.00010 -0.00010 -2.04575 D43 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D44 -0.61919 -0.00001 0.00000 -0.00005 -0.00005 -0.61924 D45 1.57417 -0.00001 0.00000 -0.00015 -0.00015 1.57401 D46 -2.64207 0.00000 0.00000 0.00002 0.00002 -2.64205 D47 -0.56514 0.00000 0.00000 0.00003 0.00003 -0.56511 D48 2.97611 0.00000 0.00000 0.00004 0.00004 2.97616 D49 1.20628 0.00000 0.00000 0.00004 0.00004 1.20632 D50 -2.74461 0.00000 0.00000 0.00007 0.00007 -2.74454 D51 0.79665 0.00000 0.00000 0.00008 0.00008 0.79673 D52 -0.97319 0.00000 0.00000 0.00008 0.00008 -0.97311 D53 1.51664 0.00000 0.00000 0.00009 0.00009 1.51673 D54 -1.22529 0.00000 0.00000 0.00010 0.00010 -1.22519 D55 -2.99513 0.00000 0.00000 0.00011 0.00011 -2.99502 D56 -1.57413 0.00001 0.00000 0.00028 0.00028 -1.57385 D57 0.61918 0.00001 0.00000 0.00019 0.00019 0.61937 D58 2.64209 0.00000 0.00000 0.00010 0.00010 2.64218 D59 0.98145 -0.00001 0.00000 -0.00013 -0.00013 0.98132 D60 -0.94983 0.00000 0.00000 -0.00004 -0.00004 -0.94988 D61 -3.05345 0.00000 0.00000 -0.00010 -0.00010 -3.05356 D62 -1.13334 0.00000 0.00000 -0.00013 -0.00013 -1.13346 D63 -3.06462 0.00000 0.00000 -0.00004 -0.00004 -3.06466 D64 1.11495 0.00000 0.00000 -0.00010 -0.00010 1.11485 D65 3.09665 0.00000 0.00000 -0.00005 -0.00005 3.09660 D66 1.16536 0.00001 0.00000 0.00004 0.00004 1.16541 D67 -0.93826 0.00000 0.00000 -0.00002 -0.00002 -0.93827 D68 -0.33037 0.00001 0.00000 0.00012 0.00012 -0.33024 D69 0.33030 -0.00001 0.00000 -0.00032 -0.00032 0.32998 D70 -1.83541 0.00000 0.00000 0.00022 0.00022 -1.83520 D71 0.08736 0.00000 0.00000 0.00021 0.00021 0.08756 D72 2.84580 0.00000 0.00000 0.00020 0.00020 2.84600 D73 1.29534 0.00001 0.00000 0.00035 0.00035 1.29569 D74 -3.06508 0.00001 0.00000 0.00034 0.00034 -3.06474 D75 -0.30663 0.00000 0.00000 0.00033 0.00033 -0.30630 D76 -0.14631 0.00000 0.00000 -0.00036 -0.00036 -0.14667 D77 3.00493 0.00000 0.00000 -0.00048 -0.00048 3.00445 D78 0.00004 0.00000 0.00000 0.00006 0.00006 0.00010 D79 1.76117 -0.00001 0.00000 -0.00010 -0.00010 1.76108 D80 -1.79523 -0.00001 0.00000 -0.00019 -0.00019 -1.79541 D81 -1.76115 0.00001 0.00000 0.00017 0.00017 -1.76098 D82 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D83 2.72677 0.00000 0.00000 -0.00007 -0.00007 2.72669 D84 1.79543 0.00001 0.00000 0.00012 0.00012 1.79555 D85 -2.72662 0.00000 0.00000 -0.00003 -0.00003 -2.72666 D86 0.00016 0.00000 0.00000 -0.00013 -0.00013 0.00004 D87 0.65740 -0.00001 0.00000 0.00000 0.00000 0.65740 D88 2.31043 -0.00001 0.00000 -0.00009 -0.00009 2.31034 D89 -1.29179 -0.00001 0.00000 -0.00006 -0.00006 -1.29185 D90 1.83553 -0.00001 0.00000 -0.00031 -0.00031 1.83522 D91 -1.29525 -0.00001 0.00000 -0.00041 -0.00041 -1.29565 D92 -0.08732 0.00000 0.00000 -0.00024 -0.00024 -0.08756 D93 3.06509 0.00000 0.00000 -0.00034 -0.00034 3.06475 D94 -2.84587 0.00000 0.00000 -0.00013 -0.00013 -2.84600 D95 0.30654 0.00000 0.00000 -0.00023 -0.00023 0.30631 D96 -0.65737 0.00001 0.00000 0.00010 0.00010 -0.65727 D97 1.29183 0.00001 0.00000 0.00023 0.00023 1.29206 D98 -2.31021 0.00001 0.00000 0.00011 0.00011 -2.31011 D99 0.14630 0.00000 0.00000 0.00038 0.00038 0.14667 D100 -3.00493 0.00000 0.00000 0.00047 0.00047 -3.00446 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001025 0.001800 YES RMS Displacement 0.000170 0.001200 YES Predicted change in Energy=-6.388024D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3962 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3707 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0722 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3708 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0722 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5177 -DE/DX = 0.0 ! ! R7 R(3,7) 1.074 -DE/DX = 0.0 ! ! R8 R(3,16) 2.231 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5602 -DE/DX = 0.0 ! ! R10 R(4,8) 1.0817 -DE/DX = 0.0 ! ! R11 R(4,14) 1.085 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5177 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0817 -DE/DX = 0.0 ! ! R14 R(5,13) 1.085 -DE/DX = 0.0 ! ! R15 R(6,10) 1.074 -DE/DX = 0.0 ! ! R16 R(6,17) 2.231 -DE/DX = 0.0 ! ! R17 R(8,19) 2.3083 -DE/DX = 0.0 ! ! R18 R(9,20) 2.3079 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4808 -DE/DX = 0.0 ! ! R20 R(15,21) 1.3941 -DE/DX = 0.0 ! ! R21 R(15,23) 1.1917 -DE/DX = 0.0 ! ! R22 R(16,17) 1.3702 -DE/DX = 0.0 ! ! R23 R(16,19) 1.065 -DE/DX = 0.0 ! ! R24 R(17,18) 1.4808 -DE/DX = 0.0 ! ! R25 R(17,20) 1.065 -DE/DX = 0.0 ! ! R26 R(18,21) 1.3941 -DE/DX = 0.0 ! ! R27 R(18,22) 1.1917 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.8823 -DE/DX = 0.0 ! ! A2 A(2,1,11) 119.5023 -DE/DX = 0.0 ! ! A3 A(6,1,11) 120.0273 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.8836 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.501 -DE/DX = 0.0 ! ! A6 A(3,2,12) 120.0286 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.1333 -DE/DX = 0.0 ! ! A8 A(2,3,7) 119.1744 -DE/DX = 0.0 ! ! A9 A(2,3,16) 97.9118 -DE/DX = 0.0 ! ! A10 A(4,3,7) 116.6104 -DE/DX = 0.0 ! ! A11 A(4,3,16) 93.9143 -DE/DX = 0.0 ! ! A12 A(7,3,16) 98.3814 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.4724 -DE/DX = 0.0 ! ! A14 A(3,4,8) 110.6702 -DE/DX = 0.0 ! ! A15 A(3,4,14) 106.8369 -DE/DX = 0.0 ! ! A16 A(5,4,8) 111.0661 -DE/DX = 0.0 ! ! A17 A(5,4,14) 108.7711 -DE/DX = 0.0 ! ! A18 A(8,4,14) 106.7501 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.4711 -DE/DX = 0.0 ! ! A20 A(4,5,9) 111.0665 -DE/DX = 0.0 ! ! A21 A(4,5,13) 108.772 -DE/DX = 0.0 ! ! A22 A(6,5,9) 110.6682 -DE/DX = 0.0 ! ! A23 A(6,5,13) 106.8392 -DE/DX = 0.0 ! ! A24 A(9,5,13) 106.7501 -DE/DX = 0.0 ! ! A25 A(1,6,5) 120.1349 -DE/DX = 0.0 ! ! A26 A(1,6,10) 119.1706 -DE/DX = 0.0 ! ! A27 A(1,6,17) 97.9145 -DE/DX = 0.0 ! ! A28 A(5,6,10) 116.6113 -DE/DX = 0.0 ! ! A29 A(5,6,17) 93.9119 -DE/DX = 0.0 ! ! A30 A(10,6,17) 98.3842 -DE/DX = 0.0 ! ! A31 A(4,8,19) 100.3683 -DE/DX = 0.0 ! ! A32 A(5,9,20) 100.3737 -DE/DX = 0.0 ! ! A33 A(16,15,21) 106.1208 -DE/DX = 0.0 ! ! A34 A(16,15,23) 131.3475 -DE/DX = 0.0 ! ! A35 A(21,15,23) 122.5289 -DE/DX = 0.0 ! ! A36 A(3,16,15) 94.4175 -DE/DX = 0.0 ! ! A37 A(3,16,17) 107.6116 -DE/DX = 0.0 ! ! A38 A(3,16,19) 89.2957 -DE/DX = 0.0 ! ! A39 A(15,16,17) 108.1715 -DE/DX = 0.0 ! ! A40 A(15,16,19) 120.4823 -DE/DX = 0.0 ! ! A41 A(17,16,19) 126.9586 -DE/DX = 0.0 ! ! A42 A(6,17,16) 107.6175 -DE/DX = 0.0 ! ! A43 A(6,17,18) 94.4113 -DE/DX = 0.0 ! ! A44 A(6,17,20) 89.2892 -DE/DX = 0.0 ! ! A45 A(16,17,18) 108.1745 -DE/DX = 0.0 ! ! A46 A(16,17,20) 126.952 -DE/DX = 0.0 ! ! A47 A(18,17,20) 120.4892 -DE/DX = 0.0 ! ! A48 A(17,18,21) 106.1188 -DE/DX = 0.0 ! ! A49 A(17,18,22) 131.3498 -DE/DX = 0.0 ! ! A50 A(21,18,22) 122.5286 -DE/DX = 0.0 ! ! A51 A(8,19,16) 104.0192 -DE/DX = 0.0 ! ! A52 A(9,20,17) 104.0345 -DE/DX = 0.0 ! ! A53 A(15,21,18) 110.71 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0039 -DE/DX = 0.0 ! ! D2 D(6,1,2,12) 165.6444 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) -165.6465 -DE/DX = 0.0 ! ! D4 D(11,1,2,12) 0.0018 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 34.4184 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -169.061 -DE/DX = 0.0 ! ! D7 D(2,1,6,17) -64.8085 -DE/DX = 0.0 ! ! D8 D(11,1,6,5) -160.0161 -DE/DX = 0.0 ! ! D9 D(11,1,6,10) -3.4955 -DE/DX = 0.0 ! ! D10 D(11,1,6,17) 100.7571 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -34.4134 -DE/DX = 0.0 ! ! D12 D(1,2,3,7) 169.0629 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) 64.8142 -DE/DX = 0.0 ! ! D14 D(12,2,3,4) 160.0158 -DE/DX = 0.0 ! ! D15 D(12,2,3,7) 3.4921 -DE/DX = 0.0 ! ! D16 D(12,2,3,16) -100.7567 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 32.3829 -DE/DX = 0.0 ! ! D18 D(2,3,4,8) 157.259 -DE/DX = 0.0 ! ! D19 D(2,3,4,14) -86.8924 -DE/DX = 0.0 ! ! D20 D(7,3,4,5) -170.512 -DE/DX = 0.0 ! ! D21 D(7,3,4,8) -45.6359 -DE/DX = 0.0 ! ! D22 D(7,3,4,14) 70.2126 -DE/DX = 0.0 ! ! D23 D(16,3,4,5) -69.11 -DE/DX = 0.0 ! ! D24 D(16,3,4,8) 55.7662 -DE/DX = 0.0 ! ! D25 D(16,3,4,14) 171.6147 -DE/DX = 0.0 ! ! D26 D(2,3,16,15) 54.4151 -DE/DX = 0.0 ! ! D27 D(2,3,16,17) -56.2372 -DE/DX = 0.0 ! ! D28 D(2,3,16,19) 174.9373 -DE/DX = 0.0 ! ! D29 D(4,3,16,15) 175.5819 -DE/DX = 0.0 ! ! D30 D(4,3,16,17) 64.9296 -DE/DX = 0.0 ! ! D31 D(4,3,16,19) -63.8959 -DE/DX = 0.0 ! ! D32 D(7,3,16,15) -66.7793 -DE/DX = 0.0 ! ! D33 D(7,3,16,17) -177.4316 -DE/DX = 0.0 ! ! D34 D(7,3,16,19) 53.743 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) -0.0033 -DE/DX = 0.0 ! ! D36 D(3,4,5,9) 124.6521 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) -118.1469 -DE/DX = 0.0 ! ! D38 D(8,4,5,6) -124.662 -DE/DX = 0.0 ! ! D39 D(8,4,5,9) -0.0066 -DE/DX = 0.0 ! ! D40 D(8,4,5,13) 117.1943 -DE/DX = 0.0 ! ! D41 D(14,4,5,6) 118.1378 -DE/DX = 0.0 ! ! D42 D(14,4,5,9) -117.2069 -DE/DX = 0.0 ! ! D43 D(14,4,5,13) -0.0059 -DE/DX = 0.0 ! ! D44 D(3,4,8,19) -35.4771 -DE/DX = 0.0 ! ! D45 D(5,4,8,19) 90.1931 -DE/DX = 0.0 ! ! D46 D(14,4,8,19) -151.3796 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) -32.3803 -DE/DX = 0.0 ! ! D48 D(4,5,6,10) 170.5188 -DE/DX = 0.0 ! ! D49 D(4,5,6,17) 69.1147 -DE/DX = 0.0 ! ! D50 D(9,5,6,1) -157.2544 -DE/DX = 0.0 ! ! D51 D(9,5,6,10) 45.6446 -DE/DX = 0.0 ! ! D52 D(9,5,6,17) -55.7595 -DE/DX = 0.0 ! ! D53 D(13,5,6,1) 86.8968 -DE/DX = 0.0 ! ! D54 D(13,5,6,10) -70.2042 -DE/DX = 0.0 ! ! D55 D(13,5,6,17) -171.6082 -DE/DX = 0.0 ! ! D56 D(4,5,9,20) -90.1909 -DE/DX = 0.0 ! ! D57 D(6,5,9,20) 35.4763 -DE/DX = 0.0 ! ! D58 D(13,5,9,20) 151.3805 -DE/DX = 0.0 ! ! D59 D(1,6,17,16) 56.233 -DE/DX = 0.0 ! ! D60 D(1,6,17,18) -54.4215 -DE/DX = 0.0 ! ! D61 D(1,6,17,20) -174.9499 -DE/DX = 0.0 ! ! D62 D(5,6,17,16) -64.9355 -DE/DX = 0.0 ! ! D63 D(5,6,17,18) -175.59 -DE/DX = 0.0 ! ! D64 D(5,6,17,20) 63.8817 -DE/DX = 0.0 ! ! D65 D(10,6,17,16) 177.4248 -DE/DX = 0.0 ! ! D66 D(10,6,17,18) 66.7703 -DE/DX = 0.0 ! ! D67 D(10,6,17,20) -53.7581 -DE/DX = 0.0 ! ! D68 D(4,8,19,16) -18.9285 -DE/DX = 0.0 ! ! D69 D(5,9,20,17) 18.9247 -DE/DX = 0.0 ! ! D70 D(21,15,16,3) -105.1615 -DE/DX = 0.0 ! ! D71 D(21,15,16,17) 5.0051 -DE/DX = 0.0 ! ! D72 D(21,15,16,19) 163.0525 -DE/DX = 0.0 ! ! D73 D(23,15,16,3) 74.2173 -DE/DX = 0.0 ! ! D74 D(23,15,16,17) -175.6161 -DE/DX = 0.0 ! ! D75 D(23,15,16,19) -17.5687 -DE/DX = 0.0 ! ! D76 D(16,15,21,18) -8.3831 -DE/DX = 0.0 ! ! D77 D(23,15,21,18) 172.1701 -DE/DX = 0.0 ! ! D78 D(3,16,17,6) 0.0024 -DE/DX = 0.0 ! ! D79 D(3,16,17,18) 100.9078 -DE/DX = 0.0 ! ! D80 D(3,16,17,20) -102.8588 -DE/DX = 0.0 ! ! D81 D(15,16,17,6) -100.9066 -DE/DX = 0.0 ! ! D82 D(15,16,17,18) -0.0012 -DE/DX = 0.0 ! ! D83 D(15,16,17,20) 156.2322 -DE/DX = 0.0 ! ! D84 D(19,16,17,6) 102.8706 -DE/DX = 0.0 ! ! D85 D(19,16,17,18) -156.224 -DE/DX = 0.0 ! ! D86 D(19,16,17,20) 0.0094 -DE/DX = 0.0 ! ! D87 D(3,16,19,8) 37.666 -DE/DX = 0.0 ! ! D88 D(15,16,19,8) 132.378 -DE/DX = 0.0 ! ! D89 D(17,16,19,8) -74.0141 -DE/DX = 0.0 ! ! D90 D(6,17,18,21) 105.168 -DE/DX = 0.0 ! ! D91 D(6,17,18,22) -74.2121 -DE/DX = 0.0 ! ! D92 D(16,17,18,21) -5.0031 -DE/DX = 0.0 ! ! D93 D(16,17,18,22) 175.6168 -DE/DX = 0.0 ! ! D94 D(20,17,18,21) -163.0566 -DE/DX = 0.0 ! ! D95 D(20,17,18,22) 17.5633 -DE/DX = 0.0 ! ! D96 D(6,17,20,9) -37.6643 -DE/DX = 0.0 ! ! D97 D(16,17,20,9) 74.0161 -DE/DX = 0.0 ! ! D98 D(18,17,20,9) -132.3655 -DE/DX = 0.0 ! ! D99 D(17,18,21,15) 8.3822 -DE/DX = 0.0 ! ! D100 D(22,18,21,15) -172.1697 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.826441 -0.699369 1.439234 2 6 0 0.833011 0.696815 1.437515 3 6 0 1.283526 1.355447 0.322973 4 6 0 2.412794 0.768971 -0.504178 5 6 0 2.405385 -0.791214 -0.502316 6 6 0 1.270652 -1.364926 0.326286 7 1 0 1.128510 2.415187 0.242651 8 1 0 2.387883 1.156702 -1.513695 9 1 0 2.376664 -1.181108 -1.510907 10 1 0 1.105611 -2.423344 0.248612 11 1 0 0.272307 -1.223850 2.192527 12 1 0 0.283867 1.228317 2.189529 13 1 0 3.329557 -1.144226 -0.056809 14 1 0 3.340245 1.114239 -0.059404 15 6 0 -1.422293 1.154172 -0.240159 16 6 0 -0.305661 0.686105 -1.092639 17 6 0 -0.312067 -0.684032 -1.090959 18 6 0 -1.432981 -1.139620 -0.237337 19 1 0 0.108603 1.323610 -1.838495 20 1 0 0.096364 -1.327103 -1.835232 21 8 0 -1.980140 0.010552 0.329436 22 8 0 -1.853144 -2.230465 -0.005500 23 8 0 -1.832259 2.249454 -0.011012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396201 0.000000 3 C 2.382695 1.370752 0.000000 4 C 2.906784 2.504215 1.517688 0.000000 5 C 2.504220 2.906808 2.558871 1.560204 0.000000 6 C 1.370746 2.382674 2.720405 2.558843 1.517678 7 H 3.350152 2.113722 1.074026 2.217469 3.530779 8 H 3.821374 3.367308 2.152314 1.081703 2.194897 9 H 3.367283 3.821341 3.315445 2.194908 1.081710 10 H 2.113671 3.350103 3.783707 3.530764 2.217465 11 H 1.072191 2.138547 3.342240 3.978095 3.464012 12 H 2.138528 1.072185 2.121205 3.464013 3.978112 13 H 2.949854 3.443135 3.252513 2.168160 1.084983 14 H 3.443008 2.949785 2.105822 1.084987 2.168152 15 C 3.363447 2.847834 2.771116 3.863415 4.301671 16 C 3.100254 2.774593 2.231030 2.782653 3.143362 17 C 2.774583 3.100181 2.950355 3.143310 2.782541 18 C 2.847754 3.363383 3.730780 4.301618 3.863244 19 H 3.918066 3.413192 2.460366 2.719802 3.396036 20 H 3.413091 3.917878 3.641878 3.395745 2.719452 21 O 3.100409 3.100421 3.529915 4.535194 4.535137 22 O 3.407593 4.226901 4.775496 5.238658 4.522537 23 O 4.226992 3.407724 3.258667 4.522777 5.238766 6 7 8 9 10 6 C 0.000000 7 H 3.783709 0.000000 8 H 3.315470 2.500912 0.000000 9 H 2.152284 4.191204 2.337839 0.000000 10 H 1.074020 4.838589 4.191262 2.500926 0.000000 11 H 2.121191 4.216360 4.886591 4.259762 2.431458 12 H 3.342204 2.431546 4.259798 4.886548 4.216284 13 H 2.105840 4.195677 2.881586 1.738898 2.583672 14 H 3.252419 2.583695 1.738896 2.881660 4.195587 15 C 3.730772 2.886150 4.017380 4.636853 4.407699 16 C 2.950396 2.613345 2.766574 3.294890 3.668694 17 C 2.230963 3.668642 3.294956 2.766354 2.613325 18 C 2.770932 4.407753 4.636938 4.017100 2.885922 19 H 3.642095 2.561820 2.308348 3.394853 4.403374 20 H 2.460192 4.403142 3.394662 2.307871 2.561783 21 O 3.529815 3.931095 4.877542 4.877361 3.930934 22 O 3.258426 5.525751 5.633282 4.610713 2.975905 23 O 4.775517 2.976233 4.611047 5.633247 5.525715 11 12 13 14 15 11 H 0.000000 12 H 2.452196 0.000000 13 H 3.796398 4.466679 0.000000 14 H 4.466553 3.796335 2.258491 0.000000 15 C 3.800607 2.969825 5.281697 4.766134 0.000000 16 C 3.843734 3.378485 4.199746 3.813595 1.480768 17 C 3.378488 3.843672 3.813485 4.199674 2.309860 18 C 2.969738 3.800576 4.765961 5.281594 2.293819 19 H 4.771319 4.032961 4.431610 3.694930 2.219691 20 H 4.032923 4.771167 3.694560 4.431307 3.317725 21 O 3.173070 3.173110 5.447529 5.447551 1.394094 22 O 3.219028 4.620405 5.295559 6.177479 3.420010 23 O 4.620457 3.219176 6.177662 5.295833 1.191731 16 17 18 19 20 16 C 0.000000 17 C 1.370153 0.000000 18 C 2.309906 1.480770 0.000000 19 H 1.065048 2.183208 3.317784 0.000000 20 H 2.183135 1.065035 2.219756 2.650743 0.000000 21 O 2.298379 2.298355 1.394098 3.284340 3.284353 22 O 3.476055 2.438155 1.191733 4.454186 2.822156 23 O 2.438129 3.476004 3.420011 2.822025 4.454113 21 22 23 21 O 0.000000 22 O 2.269464 0.000000 23 O 2.269462 4.479972 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.817374 -0.698079 1.433665 2 6 0 0.817324 0.698122 1.433669 3 6 0 1.254020 1.360258 0.315710 4 6 0 2.378073 0.780166 -0.522966 5 6 0 2.378062 -0.780039 -0.523031 6 6 0 1.254045 -1.360147 0.315663 7 1 0 1.093231 2.419350 0.238232 8 1 0 2.341658 1.169020 -1.531701 9 1 0 2.341523 -1.168819 -1.531798 10 1 0 1.093276 -2.419239 0.238218 11 1 0 0.272970 -1.226110 2.191557 12 1 0 0.272902 1.226085 2.191587 13 1 0 3.308119 -1.129214 -0.086845 14 1 0 3.308099 1.129278 -0.086651 15 6 0 -1.456088 1.146850 -0.221747 16 6 0 -0.345473 0.685136 -1.085477 17 6 0 -0.345382 -0.685016 -1.085490 18 6 0 -1.455899 -1.146969 -0.221759 19 1 0 0.058606 1.325518 -1.834449 20 1 0 0.058937 -1.325224 -1.834462 21 8 0 -2.003036 -0.000105 0.351699 22 8 0 -1.868657 -2.240079 0.012695 23 8 0 -1.869015 2.239892 0.012716 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366968 0.8948796 0.6724250 ********************************************************************** 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) (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) (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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.52170 -20.46632 -20.46587 -11.35040 -11.34947 Alpha occ. eigenvalues -- -11.22471 -11.22391 -11.22310 -11.22286 -11.20314 Alpha occ. eigenvalues -- -11.20279 -11.19490 -11.19452 -1.50188 -1.43503 Alpha occ. eigenvalues -- -1.38487 -1.18286 -1.11699 -1.05029 -1.04824 Alpha occ. eigenvalues -- -0.94033 -0.88084 -0.85108 -0.83645 -0.79763 Alpha occ. eigenvalues -- -0.73421 -0.69781 -0.69370 -0.68645 -0.65462 Alpha occ. eigenvalues -- -0.65386 -0.63352 -0.61812 -0.61792 -0.60771 Alpha occ. eigenvalues -- -0.57950 -0.57135 -0.55916 -0.53479 -0.51228 Alpha occ. eigenvalues -- -0.50146 -0.48347 -0.46608 -0.45948 -0.43659 Alpha occ. eigenvalues -- -0.36230 -0.32442 Alpha virt. eigenvalues -- 0.07337 0.09470 0.18752 0.22032 0.23635 Alpha virt. eigenvalues -- 0.26848 0.27712 0.28221 0.31404 0.32332 Alpha virt. eigenvalues -- 0.32821 0.32988 0.36297 0.36593 0.36868 Alpha virt. eigenvalues -- 0.38873 0.41149 0.41327 0.42256 0.45863 Alpha virt. eigenvalues -- 0.47902 0.48368 0.56228 0.57575 0.64967 Alpha virt. eigenvalues -- 0.66602 0.68665 0.70559 0.84614 0.86097 Alpha virt. eigenvalues -- 0.87237 0.92483 0.93680 0.94053 0.96623 Alpha virt. eigenvalues -- 0.96729 0.99867 1.00622 1.02605 1.03191 Alpha virt. eigenvalues -- 1.05229 1.09010 1.09028 1.10978 1.13461 Alpha virt. eigenvalues -- 1.15775 1.16326 1.17333 1.20256 1.23272 Alpha virt. eigenvalues -- 1.27394 1.27412 1.27710 1.29190 1.30506 Alpha virt. eigenvalues -- 1.31568 1.34017 1.35604 1.36658 1.38069 Alpha virt. eigenvalues -- 1.39618 1.41429 1.45459 1.49114 1.52617 Alpha virt. eigenvalues -- 1.59570 1.62065 1.69671 1.73421 1.77566 Alpha virt. eigenvalues -- 1.83149 1.87386 1.91084 1.91431 1.94417 Alpha virt. eigenvalues -- 1.94509 1.99510 2.03812 2.04679 2.09426 Alpha virt. eigenvalues -- 2.14137 2.16332 2.42476 2.46500 2.52189 Alpha virt. eigenvalues -- 2.61820 3.24346 3.57055 3.76556 3.94611 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.308988 0.407297 -0.108419 0.010144 -0.103362 0.439897 2 C 0.407297 5.308987 0.439910 -0.103368 0.010146 -0.108429 3 C -0.108419 0.439910 5.483259 0.267012 -0.062004 -0.041152 4 C 0.010144 -0.103368 0.267012 5.441415 0.231132 -0.062009 5 C -0.103362 0.010146 -0.062004 0.231132 5.441413 0.267005 6 C 0.439897 -0.108429 -0.041152 -0.062009 0.267005 5.483349 7 H 0.003348 -0.037535 0.395518 -0.031454 0.002133 0.000054 8 H -0.000345 0.003978 -0.045973 0.387054 -0.037074 0.002996 9 H 0.003978 -0.000345 0.002996 -0.037075 0.387054 -0.045982 10 H -0.037541 0.003348 0.000054 0.002133 -0.031453 0.395516 11 H 0.401369 -0.032206 0.002503 0.000025 0.001771 -0.035676 12 H -0.032208 0.401368 -0.035673 0.001771 0.000025 0.002503 13 H -0.001003 0.000042 0.003451 -0.042566 0.396785 -0.051852 14 H 0.000042 -0.001003 -0.051857 0.396780 -0.042569 0.003451 15 C 0.002643 -0.021869 -0.016306 0.000390 -0.000004 0.001842 16 C -0.030425 -0.016654 0.047406 -0.031882 -0.005430 -0.020864 17 C -0.016656 -0.030432 -0.020867 -0.005430 -0.031901 0.047408 18 C -0.021876 0.002644 0.001842 -0.000004 0.000390 -0.016319 19 H 0.000050 0.000213 -0.009065 -0.001199 -0.000225 0.000754 20 H 0.000213 0.000050 0.000754 -0.000226 -0.001200 -0.009072 21 O 0.002770 0.002770 -0.000996 -0.000012 -0.000012 -0.000997 22 O -0.001948 0.000119 0.000004 0.000000 0.000014 -0.001870 23 O 0.000119 -0.001947 -0.001869 0.000014 0.000000 0.000004 7 8 9 10 11 12 1 C 0.003348 -0.000345 0.003978 -0.037541 0.401369 -0.032208 2 C -0.037535 0.003978 -0.000345 0.003348 -0.032206 0.401368 3 C 0.395518 -0.045973 0.002996 0.000054 0.002503 -0.035673 4 C -0.031454 0.387054 -0.037075 0.002133 0.000025 0.001771 5 C 0.002133 -0.037074 0.387054 -0.031453 0.001771 0.000025 6 C 0.000054 0.002996 -0.045982 0.395516 -0.035676 0.002503 7 H 0.412469 -0.000992 -0.000045 0.000001 -0.000031 -0.001859 8 H -0.000992 0.495896 -0.004339 -0.000045 0.000001 -0.000021 9 H -0.000045 -0.004339 0.495914 -0.000991 -0.000021 0.000001 10 H 0.000001 -0.000045 -0.000991 0.412471 -0.001859 -0.000031 11 H -0.000031 0.000001 -0.000021 -0.001859 0.395687 -0.001394 12 H -0.001859 -0.000021 0.000001 -0.000031 -0.001394 0.395686 13 H -0.000017 0.002063 -0.026094 -0.001020 -0.000041 -0.000005 14 H -0.001019 -0.026093 0.002064 -0.000017 -0.000005 -0.000041 15 C 0.001455 0.000054 0.000000 -0.000045 0.000058 0.000660 16 C -0.011959 -0.003341 0.001096 0.000593 -0.000164 0.000985 17 C 0.000593 0.001096 -0.003345 -0.011962 0.000985 -0.000164 18 C -0.000045 0.000000 0.000054 0.001456 0.000661 0.000058 19 H -0.000103 0.002411 -0.000145 -0.000007 0.000000 -0.000006 20 H -0.000008 -0.000145 0.002414 -0.000103 -0.000006 0.000000 21 O 0.000036 0.000000 0.000000 0.000036 -0.000208 -0.000208 22 O 0.000000 0.000000 0.000001 0.002108 0.000296 0.000000 23 O 0.002105 0.000001 0.000000 0.000000 0.000000 0.000295 13 14 15 16 17 18 1 C -0.001003 0.000042 0.002643 -0.030425 -0.016656 -0.021876 2 C 0.000042 -0.001003 -0.021869 -0.016654 -0.030432 0.002644 3 C 0.003451 -0.051857 -0.016306 0.047406 -0.020867 0.001842 4 C -0.042566 0.396780 0.000390 -0.031882 -0.005430 -0.000004 5 C 0.396785 -0.042569 -0.000004 -0.005430 -0.031901 0.000390 6 C -0.051852 0.003451 0.001842 -0.020864 0.047408 -0.016319 7 H -0.000017 -0.001019 0.001455 -0.011959 0.000593 -0.000045 8 H 0.002063 -0.026093 0.000054 -0.003341 0.001096 0.000000 9 H -0.026094 0.002064 0.000000 0.001096 -0.003345 0.000054 10 H -0.001020 -0.000017 -0.000045 0.000593 -0.011962 0.001456 11 H -0.000041 -0.000005 0.000058 -0.000164 0.000985 0.000661 12 H -0.000005 -0.000041 0.000660 0.000985 -0.000164 0.000058 13 H 0.473372 -0.005575 0.000002 0.000032 0.001582 -0.000021 14 H -0.005575 0.473382 -0.000021 0.001582 0.000032 0.000002 15 C 0.000002 -0.000021 4.384222 0.140853 -0.071543 -0.082755 16 C 0.000032 0.001582 0.140853 6.011241 0.177649 -0.071528 17 C 0.001582 0.000032 -0.071543 0.177649 6.011322 0.140844 18 C -0.000021 0.000002 -0.082755 -0.071528 0.140844 4.384196 19 H 0.000008 0.000018 -0.022245 0.388038 -0.024362 0.002090 20 H 0.000018 0.000008 0.002091 -0.024369 0.388040 -0.022237 21 O 0.000000 0.000000 0.189920 -0.106656 -0.106651 0.189919 22 O 0.000000 0.000000 -0.001265 0.003748 -0.083328 0.576620 23 O 0.000000 0.000000 0.576613 -0.083327 0.003748 -0.001265 19 20 21 22 23 1 C 0.000050 0.000213 0.002770 -0.001948 0.000119 2 C 0.000213 0.000050 0.002770 0.000119 -0.001947 3 C -0.009065 0.000754 -0.000996 0.000004 -0.001869 4 C -0.001199 -0.000226 -0.000012 0.000000 0.000014 5 C -0.000225 -0.001200 -0.000012 0.000014 0.000000 6 C 0.000754 -0.009072 -0.000997 -0.001870 0.000004 7 H -0.000103 -0.000008 0.000036 0.000000 0.002105 8 H 0.002411 -0.000145 0.000000 0.000000 0.000001 9 H -0.000145 0.002414 0.000000 0.000001 0.000000 10 H -0.000007 -0.000103 0.000036 0.002108 0.000000 11 H 0.000000 -0.000006 -0.000208 0.000296 0.000000 12 H -0.000006 0.000000 -0.000208 0.000000 0.000295 13 H 0.000008 0.000018 0.000000 0.000000 0.000000 14 H 0.000018 0.000008 0.000000 0.000000 0.000000 15 C -0.022245 0.002091 0.189920 -0.001265 0.576613 16 C 0.388038 -0.024369 -0.106656 0.003748 -0.083327 17 C -0.024362 0.388040 -0.106651 -0.083328 0.003748 18 C 0.002090 -0.022237 0.189919 0.576620 -0.001265 19 H 0.374410 -0.000081 0.001388 -0.000002 -0.000964 20 H -0.000081 0.374409 0.001388 -0.000965 -0.000002 21 O 0.001388 0.001388 8.630520 -0.045229 -0.045229 22 O -0.000002 -0.000965 -0.045229 8.142082 -0.000001 23 O -0.000964 -0.000002 -0.045229 -0.000001 8.142079 Mulliken charges: 1 1 C -0.227075 2 C -0.227084 3 C -0.250527 4 C -0.422644 5 C -0.422635 6 C -0.250554 7 H 0.267354 8 H 0.222819 9 H 0.222812 10 H 0.267358 11 H 0.268255 12 H 0.268255 13 H 0.250838 14 H 0.250839 15 C 0.915249 16 C -0.366624 17 C -0.366656 18 C 0.915275 19 H 0.289027 20 H 0.289028 21 O -0.712551 22 O -0.590382 23 O -0.590375 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.041180 2 C 0.041171 3 C 0.016827 4 C 0.051014 5 C 0.051014 6 C 0.016804 15 C 0.915249 16 C -0.077597 17 C -0.077628 18 C 0.915275 21 O -0.712551 22 O -0.590382 23 O -0.590375 Electronic spatial extent (au): = 1863.7280 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.3209 Y= 0.0005 Z= -2.2654 Tot= 6.7146 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.1117 YY= -85.0857 ZZ= -71.4864 XY= 0.0004 XZ= 0.4983 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5504 YY= -4.5245 ZZ= 9.0749 XY= 0.0004 XZ= 0.4983 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.1398 YYY= 0.0064 ZZZ= 0.4087 XYY= 31.8110 XXY= -0.0041 XXZ= -12.6598 XZZ= -9.4480 YZZ= 0.0004 YYZ= -2.8900 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1229.9426 YYYY= -860.8940 ZZZZ= -368.3223 XXXY= 0.0116 XXXZ= 4.7129 YYYX= -0.0024 YYYZ= -0.0039 ZZZX= -24.7056 ZZZY= -0.0031 XXYY= -394.5924 XXZZ= -276.8503 YYZZ= -179.7682 XXYZ= 0.0000 YYXZ= -2.3037 ZZXY= -0.0018 N-N= 8.246681391636D+02 E-N=-3.066487909033D+03 KE= 6.044488314330D+02 1|1| IMPERIAL COLLEGE-CHWS-104|FTS|RHF|3-21G|C10H10O3|DAW11|05-Dec-201 3|0||# opt=(ts,modredundant,noeigen) freq rhf/3-21g geom=connectivity| |Regio TS OPT2||0,1|C,0.8264406119,-0.6993692711,1.4392344008|C,0.8330 112265,0.6968147099,1.4375147002|C,1.2835262441,1.3554465682,0.3229732 929|C,2.4127943201,0.7689713272,-0.5041776538|C,2.4053849892,-0.791214 3322,-0.5023162888|C,1.2706516596,-1.3649259253,0.3262858744|H,1.12850 99392,2.4151871899,0.2426513485|H,2.387882967,1.1567020318,-1.51369521 61|H,2.3766636304,-1.1811082496,-1.5109067253|H,1.1056111865,-2.423343 6466,0.2486117924|H,0.2723067031,-1.2238495385,2.1925273373|H,0.283867 0909,1.2283171555,2.1895290124|H,3.3295570224,-1.144226177,-0.05680915 69|H,3.3402451628,1.1142385109,-0.0594043301|C,-1.4222928819,1.1541717 733,-0.2401589571|C,-0.305661487,0.6861053104,-1.0926387766|C,-0.31206 69147,-0.6840316033,-1.0909589685|C,-1.4329813765,-1.139620432,-0.2373 373566|H,0.1086029004,1.3236096766,-1.838494755|H,0.0963638129,-1.3271 02816,-1.8352322665|O,-1.9801397018,0.0105518357,0.3294360251|O,-1.853 144455,-2.2304653303,-0.0054999169|O,-1.8322586502,2.2494542326,-0.011 0124159||Version=EM64W-G09RevD.01|State=1-A|HF=-605.6103681|RMSD=4.511 e-009|RMSF=1.445e-005|Dipole=2.4952299,-0.0127099,-0.8674095|Quadrupol e=-3.389271,-3.3638196,6.7530906,0.0007591,0.2734309,0.0108365|PG=C01 [X(C10H10O3)]||@ IF GOD HAD MEANT MAN TO SEE THE SUN RISE, HE WOULD HAVE SCHEDULED IT FOR A LATER HOUR. Job cpu time: 0 days 0 hours 1 minutes 55.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 05 15:46:41 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Comp Phys\Diels Alder\Regio\DW_ENDORTS_OPT21.chk" ------------- Regio TS OPT2 ------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.8264406119,-0.6993692711,1.4392344008 C,0,0.8330112265,0.6968147099,1.4375147002 C,0,1.2835262441,1.3554465682,0.3229732929 C,0,2.4127943201,0.7689713272,-0.5041776538 C,0,2.4053849892,-0.7912143322,-0.5023162888 C,0,1.2706516596,-1.3649259253,0.3262858744 H,0,1.1285099392,2.4151871899,0.2426513485 H,0,2.387882967,1.1567020318,-1.5136952161 H,0,2.3766636304,-1.1811082496,-1.5109067253 H,0,1.1056111865,-2.4233436466,0.2486117924 H,0,0.2723067031,-1.2238495385,2.1925273373 H,0,0.2838670909,1.2283171555,2.1895290124 H,0,3.3295570224,-1.144226177,-0.0568091569 H,0,3.3402451628,1.1142385109,-0.0594043301 C,0,-1.4222928819,1.1541717733,-0.2401589571 C,0,-0.305661487,0.6861053104,-1.0926387766 C,0,-0.3120669147,-0.6840316033,-1.0909589685 C,0,-1.4329813765,-1.139620432,-0.2373373566 H,0,0.1086029004,1.3236096766,-1.838494755 H,0,0.0963638129,-1.327102816,-1.8352322665 O,0,-1.9801397018,0.0105518357,0.3294360251 O,0,-1.853144455,-2.2304653303,-0.0054999169 O,0,-1.8322586502,2.2494542326,-0.0110124159 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3962 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3707 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.0722 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3708 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0722 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5177 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.074 calculate D2E/DX2 analytically ! ! R8 R(3,16) 2.231 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5602 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.0817 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.085 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5177 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.0817 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.085 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.074 calculate D2E/DX2 analytically ! ! R16 R(6,17) 2.231 calculate D2E/DX2 analytically ! ! R17 R(8,19) 2.3083 calculate D2E/DX2 analytically ! ! R18 R(9,20) 2.3079 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4808 calculate D2E/DX2 analytically ! ! R20 R(15,21) 1.3941 calculate D2E/DX2 analytically ! ! R21 R(15,23) 1.1917 calculate D2E/DX2 analytically ! ! R22 R(16,17) 1.3702 calculate D2E/DX2 analytically ! ! R23 R(16,19) 1.065 calculate D2E/DX2 analytically ! ! R24 R(17,18) 1.4808 calculate D2E/DX2 analytically ! ! R25 R(17,20) 1.065 calculate D2E/DX2 analytically ! ! R26 R(18,21) 1.3941 calculate D2E/DX2 analytically ! ! R27 R(18,22) 1.1917 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.8823 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 119.5023 calculate D2E/DX2 analytically ! ! A3 A(6,1,11) 120.0273 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.8836 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 119.501 calculate D2E/DX2 analytically ! ! A6 A(3,2,12) 120.0286 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.1333 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 119.1744 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 97.9118 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 116.6104 calculate D2E/DX2 analytically ! ! A11 A(4,3,16) 93.9143 calculate D2E/DX2 analytically ! ! A12 A(7,3,16) 98.3814 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.4724 calculate D2E/DX2 analytically ! ! A14 A(3,4,8) 110.6702 calculate D2E/DX2 analytically ! ! A15 A(3,4,14) 106.8369 calculate D2E/DX2 analytically ! ! A16 A(5,4,8) 111.0661 calculate D2E/DX2 analytically ! ! A17 A(5,4,14) 108.7711 calculate D2E/DX2 analytically ! ! A18 A(8,4,14) 106.7501 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.4711 calculate D2E/DX2 analytically ! ! A20 A(4,5,9) 111.0665 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 108.772 calculate D2E/DX2 analytically ! ! A22 A(6,5,9) 110.6682 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 106.8392 calculate D2E/DX2 analytically ! ! A24 A(9,5,13) 106.7501 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 120.1349 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 119.1706 calculate D2E/DX2 analytically ! ! A27 A(1,6,17) 97.9145 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 116.6113 calculate D2E/DX2 analytically ! ! A29 A(5,6,17) 93.9119 calculate D2E/DX2 analytically ! ! A30 A(10,6,17) 98.3842 calculate D2E/DX2 analytically ! ! A31 A(4,8,19) 100.3683 calculate D2E/DX2 analytically ! ! A32 A(5,9,20) 100.3737 calculate D2E/DX2 analytically ! ! A33 A(16,15,21) 106.1208 calculate D2E/DX2 analytically ! ! A34 A(16,15,23) 131.3475 calculate D2E/DX2 analytically ! ! A35 A(21,15,23) 122.5289 calculate D2E/DX2 analytically ! ! A36 A(3,16,15) 94.4175 calculate D2E/DX2 analytically ! ! A37 A(3,16,17) 107.6116 calculate D2E/DX2 analytically ! ! A38 A(3,16,19) 89.2957 calculate D2E/DX2 analytically ! ! A39 A(15,16,17) 108.1715 calculate D2E/DX2 analytically ! ! A40 A(15,16,19) 120.4823 calculate D2E/DX2 analytically ! ! A41 A(17,16,19) 126.9586 calculate D2E/DX2 analytically ! ! A42 A(6,17,16) 107.6175 calculate D2E/DX2 analytically ! ! A43 A(6,17,18) 94.4113 calculate D2E/DX2 analytically ! ! A44 A(6,17,20) 89.2892 calculate D2E/DX2 analytically ! ! A45 A(16,17,18) 108.1745 calculate D2E/DX2 analytically ! ! A46 A(16,17,20) 126.952 calculate D2E/DX2 analytically ! ! A47 A(18,17,20) 120.4892 calculate D2E/DX2 analytically ! ! A48 A(17,18,21) 106.1188 calculate D2E/DX2 analytically ! ! A49 A(17,18,22) 131.3498 calculate D2E/DX2 analytically ! ! A50 A(21,18,22) 122.5286 calculate D2E/DX2 analytically ! ! A51 A(8,19,16) 104.0192 calculate D2E/DX2 analytically ! ! A52 A(9,20,17) 104.0345 calculate D2E/DX2 analytically ! ! A53 A(15,21,18) 110.71 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0039 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,12) 165.6444 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,3) -165.6465 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,12) 0.0018 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 34.4184 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -169.061 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,17) -64.8085 calculate D2E/DX2 analytically ! ! D8 D(11,1,6,5) -160.0161 calculate D2E/DX2 analytically ! ! D9 D(11,1,6,10) -3.4955 calculate D2E/DX2 analytically ! ! D10 D(11,1,6,17) 100.7571 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -34.4134 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,7) 169.0629 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,16) 64.8142 calculate D2E/DX2 analytically ! ! D14 D(12,2,3,4) 160.0158 calculate D2E/DX2 analytically ! ! D15 D(12,2,3,7) 3.4921 calculate D2E/DX2 analytically ! ! D16 D(12,2,3,16) -100.7567 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 32.3829 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,8) 157.259 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,14) -86.8924 calculate D2E/DX2 analytically ! ! D20 D(7,3,4,5) -170.512 calculate D2E/DX2 analytically ! ! D21 D(7,3,4,8) -45.6359 calculate D2E/DX2 analytically ! ! D22 D(7,3,4,14) 70.2126 calculate D2E/DX2 analytically ! ! D23 D(16,3,4,5) -69.11 calculate D2E/DX2 analytically ! ! D24 D(16,3,4,8) 55.7662 calculate D2E/DX2 analytically ! ! D25 D(16,3,4,14) 171.6147 calculate D2E/DX2 analytically ! ! D26 D(2,3,16,15) 54.4151 calculate D2E/DX2 analytically ! ! D27 D(2,3,16,17) -56.2372 calculate D2E/DX2 analytically ! ! D28 D(2,3,16,19) 174.9373 calculate D2E/DX2 analytically ! ! D29 D(4,3,16,15) 175.5819 calculate D2E/DX2 analytically ! ! D30 D(4,3,16,17) 64.9296 calculate D2E/DX2 analytically ! ! D31 D(4,3,16,19) -63.8959 calculate D2E/DX2 analytically ! ! D32 D(7,3,16,15) -66.7793 calculate D2E/DX2 analytically ! ! D33 D(7,3,16,17) -177.4316 calculate D2E/DX2 analytically ! ! D34 D(7,3,16,19) 53.743 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) -0.0033 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,9) 124.6521 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,13) -118.1469 calculate D2E/DX2 analytically ! ! D38 D(8,4,5,6) -124.662 calculate D2E/DX2 analytically ! ! D39 D(8,4,5,9) -0.0066 calculate D2E/DX2 analytically ! ! D40 D(8,4,5,13) 117.1943 calculate D2E/DX2 analytically ! ! D41 D(14,4,5,6) 118.1378 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,9) -117.2069 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,13) -0.0059 calculate D2E/DX2 analytically ! ! D44 D(3,4,8,19) -35.4771 calculate D2E/DX2 analytically ! ! D45 D(5,4,8,19) 90.1931 calculate D2E/DX2 analytically ! ! D46 D(14,4,8,19) -151.3796 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,1) -32.3803 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,10) 170.5188 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,17) 69.1147 calculate D2E/DX2 analytically ! ! D50 D(9,5,6,1) -157.2544 calculate D2E/DX2 analytically ! ! D51 D(9,5,6,10) 45.6446 calculate D2E/DX2 analytically ! ! D52 D(9,5,6,17) -55.7595 calculate D2E/DX2 analytically ! ! D53 D(13,5,6,1) 86.8968 calculate D2E/DX2 analytically ! ! D54 D(13,5,6,10) -70.2042 calculate D2E/DX2 analytically ! ! D55 D(13,5,6,17) -171.6082 calculate D2E/DX2 analytically ! ! D56 D(4,5,9,20) -90.1909 calculate D2E/DX2 analytically ! ! D57 D(6,5,9,20) 35.4763 calculate D2E/DX2 analytically ! ! D58 D(13,5,9,20) 151.3805 calculate D2E/DX2 analytically ! ! D59 D(1,6,17,16) 56.233 calculate D2E/DX2 analytically ! ! D60 D(1,6,17,18) -54.4215 calculate D2E/DX2 analytically ! ! D61 D(1,6,17,20) -174.9499 calculate D2E/DX2 analytically ! ! D62 D(5,6,17,16) -64.9355 calculate D2E/DX2 analytically ! ! D63 D(5,6,17,18) -175.59 calculate D2E/DX2 analytically ! ! D64 D(5,6,17,20) 63.8817 calculate D2E/DX2 analytically ! ! D65 D(10,6,17,16) 177.4248 calculate D2E/DX2 analytically ! ! D66 D(10,6,17,18) 66.7703 calculate D2E/DX2 analytically ! ! D67 D(10,6,17,20) -53.7581 calculate D2E/DX2 analytically ! ! D68 D(4,8,19,16) -18.9285 calculate D2E/DX2 analytically ! ! D69 D(5,9,20,17) 18.9247 calculate D2E/DX2 analytically ! ! D70 D(21,15,16,3) -105.1615 calculate D2E/DX2 analytically ! ! D71 D(21,15,16,17) 5.0051 calculate D2E/DX2 analytically ! ! D72 D(21,15,16,19) 163.0525 calculate D2E/DX2 analytically ! ! D73 D(23,15,16,3) 74.2173 calculate D2E/DX2 analytically ! ! D74 D(23,15,16,17) -175.6161 calculate D2E/DX2 analytically ! ! D75 D(23,15,16,19) -17.5687 calculate D2E/DX2 analytically ! ! D76 D(16,15,21,18) -8.3831 calculate D2E/DX2 analytically ! ! D77 D(23,15,21,18) 172.1701 calculate D2E/DX2 analytically ! ! D78 D(3,16,17,6) 0.0024 calculate D2E/DX2 analytically ! ! D79 D(3,16,17,18) 100.9078 calculate D2E/DX2 analytically ! ! D80 D(3,16,17,20) -102.8588 calculate D2E/DX2 analytically ! ! D81 D(15,16,17,6) -100.9066 calculate D2E/DX2 analytically ! ! D82 D(15,16,17,18) -0.0012 calculate D2E/DX2 analytically ! ! D83 D(15,16,17,20) 156.2322 calculate D2E/DX2 analytically ! ! D84 D(19,16,17,6) 102.8706 calculate D2E/DX2 analytically ! ! D85 D(19,16,17,18) -156.224 calculate D2E/DX2 analytically ! ! D86 D(19,16,17,20) 0.0094 calculate D2E/DX2 analytically ! ! D87 D(3,16,19,8) 37.666 calculate D2E/DX2 analytically ! ! D88 D(15,16,19,8) 132.378 calculate D2E/DX2 analytically ! ! D89 D(17,16,19,8) -74.0141 calculate D2E/DX2 analytically ! ! D90 D(6,17,18,21) 105.168 calculate D2E/DX2 analytically ! ! D91 D(6,17,18,22) -74.2121 calculate D2E/DX2 analytically ! ! D92 D(16,17,18,21) -5.0031 calculate D2E/DX2 analytically ! ! D93 D(16,17,18,22) 175.6168 calculate D2E/DX2 analytically ! ! D94 D(20,17,18,21) -163.0566 calculate D2E/DX2 analytically ! ! D95 D(20,17,18,22) 17.5633 calculate D2E/DX2 analytically ! ! D96 D(6,17,20,9) -37.6643 calculate D2E/DX2 analytically ! ! D97 D(16,17,20,9) 74.0161 calculate D2E/DX2 analytically ! ! D98 D(18,17,20,9) -132.3655 calculate D2E/DX2 analytically ! ! D99 D(17,18,21,15) 8.3822 calculate D2E/DX2 analytically ! ! D100 D(22,18,21,15) -172.1697 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.826441 -0.699369 1.439234 2 6 0 0.833011 0.696815 1.437515 3 6 0 1.283526 1.355447 0.322973 4 6 0 2.412794 0.768971 -0.504178 5 6 0 2.405385 -0.791214 -0.502316 6 6 0 1.270652 -1.364926 0.326286 7 1 0 1.128510 2.415187 0.242651 8 1 0 2.387883 1.156702 -1.513695 9 1 0 2.376664 -1.181108 -1.510907 10 1 0 1.105611 -2.423344 0.248612 11 1 0 0.272307 -1.223850 2.192527 12 1 0 0.283867 1.228317 2.189529 13 1 0 3.329557 -1.144226 -0.056809 14 1 0 3.340245 1.114239 -0.059404 15 6 0 -1.422293 1.154172 -0.240159 16 6 0 -0.305661 0.686105 -1.092639 17 6 0 -0.312067 -0.684032 -1.090959 18 6 0 -1.432981 -1.139620 -0.237337 19 1 0 0.108603 1.323610 -1.838495 20 1 0 0.096364 -1.327103 -1.835232 21 8 0 -1.980140 0.010552 0.329436 22 8 0 -1.853144 -2.230465 -0.005500 23 8 0 -1.832259 2.249454 -0.011012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396201 0.000000 3 C 2.382695 1.370752 0.000000 4 C 2.906784 2.504215 1.517688 0.000000 5 C 2.504220 2.906808 2.558871 1.560204 0.000000 6 C 1.370746 2.382674 2.720405 2.558843 1.517678 7 H 3.350152 2.113722 1.074026 2.217469 3.530779 8 H 3.821374 3.367308 2.152314 1.081703 2.194897 9 H 3.367283 3.821341 3.315445 2.194908 1.081710 10 H 2.113671 3.350103 3.783707 3.530764 2.217465 11 H 1.072191 2.138547 3.342240 3.978095 3.464012 12 H 2.138528 1.072185 2.121205 3.464013 3.978112 13 H 2.949854 3.443135 3.252513 2.168160 1.084983 14 H 3.443008 2.949785 2.105822 1.084987 2.168152 15 C 3.363447 2.847834 2.771116 3.863415 4.301671 16 C 3.100254 2.774593 2.231030 2.782653 3.143362 17 C 2.774583 3.100181 2.950355 3.143310 2.782541 18 C 2.847754 3.363383 3.730780 4.301618 3.863244 19 H 3.918066 3.413192 2.460366 2.719802 3.396036 20 H 3.413091 3.917878 3.641878 3.395745 2.719452 21 O 3.100409 3.100421 3.529915 4.535194 4.535137 22 O 3.407593 4.226901 4.775496 5.238658 4.522537 23 O 4.226992 3.407724 3.258667 4.522777 5.238766 6 7 8 9 10 6 C 0.000000 7 H 3.783709 0.000000 8 H 3.315470 2.500912 0.000000 9 H 2.152284 4.191204 2.337839 0.000000 10 H 1.074020 4.838589 4.191262 2.500926 0.000000 11 H 2.121191 4.216360 4.886591 4.259762 2.431458 12 H 3.342204 2.431546 4.259798 4.886548 4.216284 13 H 2.105840 4.195677 2.881586 1.738898 2.583672 14 H 3.252419 2.583695 1.738896 2.881660 4.195587 15 C 3.730772 2.886150 4.017380 4.636853 4.407699 16 C 2.950396 2.613345 2.766574 3.294890 3.668694 17 C 2.230963 3.668642 3.294956 2.766354 2.613325 18 C 2.770932 4.407753 4.636938 4.017100 2.885922 19 H 3.642095 2.561820 2.308348 3.394853 4.403374 20 H 2.460192 4.403142 3.394662 2.307871 2.561783 21 O 3.529815 3.931095 4.877542 4.877361 3.930934 22 O 3.258426 5.525751 5.633282 4.610713 2.975905 23 O 4.775517 2.976233 4.611047 5.633247 5.525715 11 12 13 14 15 11 H 0.000000 12 H 2.452196 0.000000 13 H 3.796398 4.466679 0.000000 14 H 4.466553 3.796335 2.258491 0.000000 15 C 3.800607 2.969825 5.281697 4.766134 0.000000 16 C 3.843734 3.378485 4.199746 3.813595 1.480768 17 C 3.378488 3.843672 3.813485 4.199674 2.309860 18 C 2.969738 3.800576 4.765961 5.281594 2.293819 19 H 4.771319 4.032961 4.431610 3.694930 2.219691 20 H 4.032923 4.771167 3.694560 4.431307 3.317725 21 O 3.173070 3.173110 5.447529 5.447551 1.394094 22 O 3.219028 4.620405 5.295559 6.177479 3.420010 23 O 4.620457 3.219176 6.177662 5.295833 1.191731 16 17 18 19 20 16 C 0.000000 17 C 1.370153 0.000000 18 C 2.309906 1.480770 0.000000 19 H 1.065048 2.183208 3.317784 0.000000 20 H 2.183135 1.065035 2.219756 2.650743 0.000000 21 O 2.298379 2.298355 1.394098 3.284340 3.284353 22 O 3.476055 2.438155 1.191733 4.454186 2.822156 23 O 2.438129 3.476004 3.420011 2.822025 4.454113 21 22 23 21 O 0.000000 22 O 2.269464 0.000000 23 O 2.269462 4.479972 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.817374 -0.698079 1.433665 2 6 0 0.817324 0.698122 1.433669 3 6 0 1.254020 1.360258 0.315710 4 6 0 2.378073 0.780166 -0.522966 5 6 0 2.378062 -0.780039 -0.523031 6 6 0 1.254045 -1.360147 0.315663 7 1 0 1.093231 2.419350 0.238232 8 1 0 2.341658 1.169020 -1.531701 9 1 0 2.341523 -1.168819 -1.531798 10 1 0 1.093276 -2.419239 0.238218 11 1 0 0.272970 -1.226110 2.191557 12 1 0 0.272902 1.226085 2.191587 13 1 0 3.308119 -1.129214 -0.086845 14 1 0 3.308099 1.129278 -0.086651 15 6 0 -1.456088 1.146850 -0.221747 16 6 0 -0.345473 0.685136 -1.085477 17 6 0 -0.345382 -0.685016 -1.085490 18 6 0 -1.455899 -1.146969 -0.221759 19 1 0 0.058606 1.325518 -1.834449 20 1 0 0.058937 -1.325224 -1.834462 21 8 0 -2.003036 -0.000105 0.351699 22 8 0 -1.868657 -2.240079 0.012695 23 8 0 -1.869015 2.239892 0.012716 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366968 0.8948796 0.6724250 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6681391636 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\Regio\DW_ENDORTS_OPT21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.610368132 A.U. after 1 cycles NFock= 1 Conv=0.98D-09 -V/T= 2.0019 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=45999723. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 1.41D-13 3.33D-08 XBig12= 4.44D+01 3.52D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.41D-13 3.33D-08 XBig12= 4.18D+00 3.62D-01. 3 vectors produced by pass 2 Test12= 1.41D-13 3.33D-08 XBig12= 3.83D-01 1.81D-01. 3 vectors produced by pass 3 Test12= 1.41D-13 3.33D-08 XBig12= 1.95D-02 5.77D-02. 3 vectors produced by pass 4 Test12= 1.41D-13 3.33D-08 XBig12= 2.94D-03 1.87D-02. 3 vectors produced by pass 5 Test12= 1.41D-13 3.33D-08 XBig12= 4.74D-04 7.99D-03. 3 vectors produced by pass 6 Test12= 1.41D-13 3.33D-08 XBig12= 7.37D-05 3.57D-03. 3 vectors produced by pass 7 Test12= 1.41D-13 3.33D-08 XBig12= 4.87D-06 7.08D-04. 3 vectors produced by pass 8 Test12= 1.41D-13 3.33D-08 XBig12= 8.88D-07 3.12D-04. 3 vectors produced by pass 9 Test12= 1.41D-13 3.33D-08 XBig12= 7.36D-08 4.54D-05. 3 vectors produced by pass 10 Test12= 1.41D-13 3.33D-08 XBig12= 2.23D-09 1.10D-05. 3 vectors produced by pass 11 Test12= 1.41D-13 3.33D-08 XBig12= 9.68D-11 2.27D-06. 2 vectors produced by pass 12 Test12= 1.41D-13 3.33D-08 XBig12= 1.02D-11 4.51D-07. 1 vectors produced by pass 13 Test12= 1.41D-13 3.33D-08 XBig12= 4.17D-13 1.00D-07. 1 vectors produced by pass 14 Test12= 1.41D-13 3.33D-08 XBig12= 2.42D-14 3.59D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 40 with 3 vectors. 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 9453 ScalPx= 1.54D+00 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=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. Will reuse 3 saved solutions. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.29D-01 9.21D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.67D-02 4.10D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 2.48D-04 2.30D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 2.90D-06 2.19D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.18D-08 1.47D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.56D-10 1.52D-06. 63 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 7.94D-13 8.96D-08. 9 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 3.74D-15 5.69D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 468 with 72 vectors. Isotropic polarizability for W= 0.000000 94.95 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) (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) (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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.52170 -20.46632 -20.46587 -11.35040 -11.34947 Alpha occ. eigenvalues -- -11.22471 -11.22391 -11.22310 -11.22286 -11.20314 Alpha occ. eigenvalues -- -11.20279 -11.19490 -11.19452 -1.50188 -1.43503 Alpha occ. eigenvalues -- -1.38487 -1.18286 -1.11699 -1.05029 -1.04824 Alpha occ. eigenvalues -- -0.94033 -0.88084 -0.85108 -0.83645 -0.79763 Alpha occ. eigenvalues -- -0.73421 -0.69781 -0.69370 -0.68645 -0.65462 Alpha occ. eigenvalues -- -0.65386 -0.63352 -0.61812 -0.61792 -0.60771 Alpha occ. eigenvalues -- -0.57950 -0.57135 -0.55916 -0.53479 -0.51228 Alpha occ. eigenvalues -- -0.50146 -0.48347 -0.46608 -0.45948 -0.43659 Alpha occ. eigenvalues -- -0.36230 -0.32442 Alpha virt. eigenvalues -- 0.07337 0.09470 0.18752 0.22032 0.23635 Alpha virt. eigenvalues -- 0.26848 0.27712 0.28221 0.31404 0.32332 Alpha virt. eigenvalues -- 0.32821 0.32988 0.36297 0.36593 0.36868 Alpha virt. eigenvalues -- 0.38873 0.41149 0.41327 0.42256 0.45863 Alpha virt. eigenvalues -- 0.47902 0.48368 0.56228 0.57575 0.64967 Alpha virt. eigenvalues -- 0.66602 0.68665 0.70559 0.84614 0.86097 Alpha virt. eigenvalues -- 0.87237 0.92483 0.93680 0.94053 0.96623 Alpha virt. eigenvalues -- 0.96729 0.99867 1.00622 1.02605 1.03191 Alpha virt. eigenvalues -- 1.05229 1.09010 1.09028 1.10978 1.13461 Alpha virt. eigenvalues -- 1.15775 1.16326 1.17333 1.20256 1.23272 Alpha virt. eigenvalues -- 1.27394 1.27412 1.27710 1.29190 1.30506 Alpha virt. eigenvalues -- 1.31568 1.34017 1.35604 1.36658 1.38069 Alpha virt. eigenvalues -- 1.39618 1.41429 1.45459 1.49114 1.52617 Alpha virt. eigenvalues -- 1.59570 1.62065 1.69671 1.73421 1.77566 Alpha virt. eigenvalues -- 1.83149 1.87386 1.91084 1.91431 1.94417 Alpha virt. eigenvalues -- 1.94509 1.99510 2.03812 2.04679 2.09426 Alpha virt. eigenvalues -- 2.14137 2.16332 2.42476 2.46500 2.52189 Alpha virt. eigenvalues -- 2.61820 3.24346 3.57055 3.76556 3.94611 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.308988 0.407297 -0.108419 0.010144 -0.103362 0.439896 2 C 0.407297 5.308987 0.439910 -0.103368 0.010146 -0.108429 3 C -0.108419 0.439910 5.483259 0.267012 -0.062004 -0.041152 4 C 0.010144 -0.103368 0.267012 5.441415 0.231132 -0.062009 5 C -0.103362 0.010146 -0.062004 0.231132 5.441413 0.267005 6 C 0.439896 -0.108429 -0.041152 -0.062009 0.267005 5.483349 7 H 0.003348 -0.037535 0.395518 -0.031454 0.002133 0.000054 8 H -0.000345 0.003978 -0.045973 0.387054 -0.037074 0.002996 9 H 0.003978 -0.000345 0.002996 -0.037075 0.387054 -0.045982 10 H -0.037541 0.003348 0.000054 0.002133 -0.031453 0.395516 11 H 0.401369 -0.032206 0.002503 0.000025 0.001771 -0.035676 12 H -0.032208 0.401368 -0.035673 0.001771 0.000025 0.002503 13 H -0.001003 0.000042 0.003451 -0.042566 0.396785 -0.051852 14 H 0.000042 -0.001003 -0.051857 0.396780 -0.042569 0.003451 15 C 0.002643 -0.021869 -0.016306 0.000390 -0.000004 0.001842 16 C -0.030425 -0.016654 0.047406 -0.031882 -0.005430 -0.020864 17 C -0.016656 -0.030432 -0.020867 -0.005430 -0.031901 0.047408 18 C -0.021876 0.002644 0.001842 -0.000004 0.000390 -0.016319 19 H 0.000050 0.000213 -0.009065 -0.001199 -0.000225 0.000754 20 H 0.000213 0.000050 0.000754 -0.000226 -0.001200 -0.009072 21 O 0.002770 0.002770 -0.000996 -0.000012 -0.000012 -0.000997 22 O -0.001948 0.000119 0.000004 0.000000 0.000014 -0.001870 23 O 0.000119 -0.001947 -0.001869 0.000014 0.000000 0.000004 7 8 9 10 11 12 1 C 0.003348 -0.000345 0.003978 -0.037541 0.401369 -0.032208 2 C -0.037535 0.003978 -0.000345 0.003348 -0.032206 0.401368 3 C 0.395518 -0.045973 0.002996 0.000054 0.002503 -0.035673 4 C -0.031454 0.387054 -0.037075 0.002133 0.000025 0.001771 5 C 0.002133 -0.037074 0.387054 -0.031453 0.001771 0.000025 6 C 0.000054 0.002996 -0.045982 0.395516 -0.035676 0.002503 7 H 0.412469 -0.000992 -0.000045 0.000001 -0.000031 -0.001859 8 H -0.000992 0.495896 -0.004339 -0.000045 0.000001 -0.000021 9 H -0.000045 -0.004339 0.495914 -0.000991 -0.000021 0.000001 10 H 0.000001 -0.000045 -0.000991 0.412471 -0.001859 -0.000031 11 H -0.000031 0.000001 -0.000021 -0.001859 0.395687 -0.001394 12 H -0.001859 -0.000021 0.000001 -0.000031 -0.001394 0.395686 13 H -0.000017 0.002063 -0.026094 -0.001020 -0.000041 -0.000005 14 H -0.001019 -0.026093 0.002064 -0.000017 -0.000005 -0.000041 15 C 0.001455 0.000054 0.000000 -0.000045 0.000058 0.000660 16 C -0.011959 -0.003341 0.001096 0.000593 -0.000164 0.000985 17 C 0.000593 0.001096 -0.003345 -0.011962 0.000985 -0.000164 18 C -0.000045 0.000000 0.000054 0.001456 0.000661 0.000058 19 H -0.000103 0.002411 -0.000145 -0.000007 0.000000 -0.000006 20 H -0.000008 -0.000145 0.002414 -0.000103 -0.000006 0.000000 21 O 0.000036 0.000000 0.000000 0.000036 -0.000208 -0.000208 22 O 0.000000 0.000000 0.000001 0.002108 0.000296 0.000000 23 O 0.002105 0.000001 0.000000 0.000000 0.000000 0.000295 13 14 15 16 17 18 1 C -0.001003 0.000042 0.002643 -0.030425 -0.016656 -0.021876 2 C 0.000042 -0.001003 -0.021869 -0.016654 -0.030432 0.002644 3 C 0.003451 -0.051857 -0.016306 0.047406 -0.020867 0.001842 4 C -0.042566 0.396780 0.000390 -0.031882 -0.005430 -0.000004 5 C 0.396785 -0.042569 -0.000004 -0.005430 -0.031901 0.000390 6 C -0.051852 0.003451 0.001842 -0.020864 0.047408 -0.016319 7 H -0.000017 -0.001019 0.001455 -0.011959 0.000593 -0.000045 8 H 0.002063 -0.026093 0.000054 -0.003341 0.001096 0.000000 9 H -0.026094 0.002064 0.000000 0.001096 -0.003345 0.000054 10 H -0.001020 -0.000017 -0.000045 0.000593 -0.011962 0.001456 11 H -0.000041 -0.000005 0.000058 -0.000164 0.000985 0.000661 12 H -0.000005 -0.000041 0.000660 0.000985 -0.000164 0.000058 13 H 0.473372 -0.005575 0.000002 0.000032 0.001582 -0.000021 14 H -0.005575 0.473382 -0.000021 0.001582 0.000032 0.000002 15 C 0.000002 -0.000021 4.384222 0.140853 -0.071543 -0.082755 16 C 0.000032 0.001582 0.140853 6.011241 0.177649 -0.071528 17 C 0.001582 0.000032 -0.071543 0.177649 6.011322 0.140844 18 C -0.000021 0.000002 -0.082755 -0.071528 0.140844 4.384196 19 H 0.000008 0.000018 -0.022245 0.388038 -0.024362 0.002090 20 H 0.000018 0.000008 0.002091 -0.024369 0.388040 -0.022237 21 O 0.000000 0.000000 0.189920 -0.106656 -0.106651 0.189919 22 O 0.000000 0.000000 -0.001265 0.003748 -0.083328 0.576620 23 O 0.000000 0.000000 0.576613 -0.083327 0.003748 -0.001265 19 20 21 22 23 1 C 0.000050 0.000213 0.002770 -0.001948 0.000119 2 C 0.000213 0.000050 0.002770 0.000119 -0.001947 3 C -0.009065 0.000754 -0.000996 0.000004 -0.001869 4 C -0.001199 -0.000226 -0.000012 0.000000 0.000014 5 C -0.000225 -0.001200 -0.000012 0.000014 0.000000 6 C 0.000754 -0.009072 -0.000997 -0.001870 0.000004 7 H -0.000103 -0.000008 0.000036 0.000000 0.002105 8 H 0.002411 -0.000145 0.000000 0.000000 0.000001 9 H -0.000145 0.002414 0.000000 0.000001 0.000000 10 H -0.000007 -0.000103 0.000036 0.002108 0.000000 11 H 0.000000 -0.000006 -0.000208 0.000296 0.000000 12 H -0.000006 0.000000 -0.000208 0.000000 0.000295 13 H 0.000008 0.000018 0.000000 0.000000 0.000000 14 H 0.000018 0.000008 0.000000 0.000000 0.000000 15 C -0.022245 0.002091 0.189920 -0.001265 0.576613 16 C 0.388038 -0.024369 -0.106656 0.003748 -0.083327 17 C -0.024362 0.388040 -0.106651 -0.083328 0.003748 18 C 0.002090 -0.022237 0.189919 0.576620 -0.001265 19 H 0.374410 -0.000081 0.001388 -0.000002 -0.000964 20 H -0.000081 0.374409 0.001388 -0.000965 -0.000002 21 O 0.001388 0.001388 8.630520 -0.045229 -0.045229 22 O -0.000002 -0.000965 -0.045229 8.142082 -0.000001 23 O -0.000964 -0.000002 -0.045229 -0.000001 8.142079 Mulliken charges: 1 1 C -0.227076 2 C -0.227084 3 C -0.250527 4 C -0.422644 5 C -0.422635 6 C -0.250554 7 H 0.267354 8 H 0.222819 9 H 0.222812 10 H 0.267358 11 H 0.268255 12 H 0.268255 13 H 0.250838 14 H 0.250838 15 C 0.915249 16 C -0.366624 17 C -0.366656 18 C 0.915275 19 H 0.289027 20 H 0.289028 21 O -0.712551 22 O -0.590382 23 O -0.590375 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.041180 2 C 0.041171 3 C 0.016827 4 C 0.051014 5 C 0.051014 6 C 0.016804 15 C 0.915249 16 C -0.077597 17 C -0.077628 18 C 0.915275 21 O -0.712551 22 O -0.590382 23 O -0.590375 APT charges: 1 1 C -0.135159 2 C -0.135202 3 C -0.004592 4 C 0.079770 5 C 0.079801 6 C -0.004659 7 H 0.038533 8 H -0.005787 9 H -0.005793 10 H 0.038531 11 H 0.078240 12 H 0.078236 13 H -0.002764 14 H -0.002764 15 C 1.195215 16 C -0.115528 17 C -0.115564 18 C 1.195247 19 H 0.073797 20 H 0.073796 21 O -0.864756 22 O -0.769298 23 O -0.769299 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.056919 2 C -0.056966 3 C 0.033941 4 C 0.071219 5 C 0.071244 6 C 0.033873 15 C 1.195215 16 C -0.041731 17 C -0.041768 18 C 1.195247 21 O -0.864756 22 O -0.769298 23 O -0.769299 Electronic spatial extent (au): = 1863.7280 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.3209 Y= 0.0005 Z= -2.2654 Tot= 6.7146 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.1117 YY= -85.0857 ZZ= -71.4864 XY= 0.0004 XZ= 0.4983 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5504 YY= -4.5245 ZZ= 9.0749 XY= 0.0004 XZ= 0.4983 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.1398 YYY= 0.0064 ZZZ= 0.4087 XYY= 31.8110 XXY= -0.0041 XXZ= -12.6598 XZZ= -9.4480 YZZ= 0.0004 YYZ= -2.8900 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1229.9426 YYYY= -860.8940 ZZZZ= -368.3223 XXXY= 0.0116 XXXZ= 4.7129 YYYX= -0.0023 YYYZ= -0.0039 ZZZX= -24.7056 ZZZY= -0.0031 XXYY= -394.5924 XXZZ= -276.8503 YYZZ= -179.7682 XXYZ= 0.0000 YYXZ= -2.3036 ZZXY= -0.0018 N-N= 8.246681391636D+02 E-N=-3.066487908852D+03 KE= 6.044488314863D+02 Exact polarizability: 93.876 -0.002 108.794 -0.032 -0.001 82.181 Approx polarizability: 81.088 -0.002 119.005 0.666 -0.001 88.436 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 --- -643.5090 -2.3268 -0.8569 0.0007 0.0008 0.0009 Low frequencies --- 1.3084 65.0452 142.0087 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 19.7132295 27.4276774 8.8881574 Diagonal vibrational hyperpolarizability: 242.6220427 0.0034008 9.3706373 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 -- -643.5090 65.0451 142.0087 Red. masses -- 7.5991 4.1875 7.2192 Frc consts -- 1.8540 0.0104 0.0858 IR Inten -- 36.4953 2.2396 0.6312 Raman Activ -- 83.7547 0.7508 2.3549 Depolar (P) -- 0.5920 0.7500 0.7500 Depolar (U) -- 0.7437 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.09 -0.05 0.06 -0.15 -0.05 0.07 0.09 0.04 2 6 0.01 0.09 -0.05 -0.06 -0.15 0.05 -0.07 0.09 -0.04 3 6 0.25 0.10 0.27 -0.08 -0.03 0.12 -0.12 0.06 -0.07 4 6 -0.01 0.00 0.01 0.00 0.11 0.13 -0.02 0.13 0.03 5 6 -0.01 0.00 0.01 0.00 0.11 -0.13 0.02 0.13 -0.03 6 6 0.25 -0.10 0.27 0.08 -0.03 -0.12 0.12 0.06 0.07 7 1 0.11 0.06 0.11 -0.16 -0.04 0.19 -0.26 0.04 -0.15 8 1 -0.12 0.01 0.01 0.09 0.28 0.19 0.08 0.16 0.03 9 1 -0.12 -0.01 0.01 -0.09 0.28 -0.19 -0.08 0.16 -0.03 10 1 0.11 -0.06 0.11 0.16 -0.04 -0.19 0.26 0.04 0.15 11 1 -0.21 0.00 -0.14 0.11 -0.26 -0.09 0.15 0.08 0.09 12 1 -0.21 0.00 -0.14 -0.11 -0.26 0.09 -0.15 0.08 -0.09 13 1 0.07 0.03 -0.14 0.05 0.04 -0.28 0.07 0.14 -0.14 14 1 0.07 -0.03 -0.14 -0.05 0.04 0.28 -0.07 0.14 0.14 15 6 -0.02 -0.01 0.00 0.02 0.02 -0.09 0.12 -0.08 0.03 16 6 -0.26 -0.11 -0.25 0.02 -0.06 -0.03 0.02 -0.17 -0.04 17 6 -0.26 0.11 -0.25 -0.02 -0.06 0.03 -0.02 -0.17 0.04 18 6 -0.02 0.01 0.00 -0.02 0.02 0.09 -0.11 -0.08 -0.03 19 1 0.21 0.04 0.15 0.07 -0.11 -0.04 0.02 -0.23 -0.08 20 1 0.21 -0.04 0.15 -0.07 -0.11 0.04 -0.02 -0.23 0.08 21 8 -0.01 0.00 0.03 0.00 0.07 0.00 0.00 -0.03 0.00 22 8 0.02 0.00 0.00 -0.03 0.05 0.18 -0.32 -0.02 -0.15 23 8 0.02 0.00 0.00 0.03 0.05 -0.18 0.32 -0.02 0.15 4 5 6 A A A Frequencies -- 152.4457 191.6420 200.3242 Red. masses -- 6.9894 14.8819 2.2406 Frc consts -- 0.0957 0.3220 0.0530 IR Inten -- 6.0859 1.0233 0.8957 Raman Activ -- 0.7447 0.2313 0.6861 Depolar (P) -- 0.2359 0.3721 0.7500 Depolar (U) -- 0.3817 0.5423 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 0.00 0.10 -0.08 0.00 -0.02 -0.01 0.08 0.01 2 6 0.25 0.00 0.10 -0.08 0.00 -0.02 0.01 0.08 -0.01 3 6 0.14 0.01 0.06 -0.03 0.00 0.00 0.09 0.05 0.01 4 6 0.05 0.00 -0.07 -0.01 0.00 0.03 0.13 -0.02 0.13 5 6 0.05 0.00 -0.07 -0.01 0.00 0.03 -0.13 -0.02 -0.13 6 6 0.14 -0.01 0.06 -0.03 0.00 0.00 -0.09 0.05 -0.01 7 1 0.16 0.01 0.09 0.00 0.01 0.00 0.12 0.05 -0.03 8 1 -0.06 0.00 -0.06 0.02 0.00 0.03 0.39 0.14 0.18 9 1 -0.06 0.00 -0.06 0.02 0.00 0.03 -0.39 0.14 -0.18 10 1 0.16 -0.01 0.09 0.00 -0.01 0.00 -0.12 0.05 0.03 11 1 0.35 0.00 0.17 -0.10 0.01 -0.04 0.01 0.10 0.03 12 1 0.35 0.00 0.17 -0.10 -0.01 -0.04 -0.01 0.10 -0.03 13 1 0.10 0.00 -0.17 -0.02 0.00 0.06 -0.11 -0.25 -0.37 14 1 0.10 0.00 -0.17 -0.02 0.00 0.06 0.11 -0.25 0.37 15 6 -0.11 -0.01 -0.01 0.09 -0.01 0.05 0.00 -0.03 0.00 16 6 0.03 0.00 0.16 0.00 0.00 -0.04 0.00 -0.01 -0.01 17 6 0.03 0.00 0.16 0.00 0.00 -0.04 0.00 -0.01 0.01 18 6 -0.11 0.01 -0.01 0.09 0.01 0.05 0.00 -0.03 0.00 19 1 0.06 -0.01 0.17 -0.08 -0.01 -0.10 0.01 -0.02 -0.01 20 1 0.06 0.01 0.17 -0.08 0.01 -0.10 -0.01 -0.02 0.01 21 8 -0.17 0.00 -0.06 0.55 0.00 0.55 0.00 -0.04 0.00 22 8 -0.23 0.02 -0.16 -0.24 0.07 -0.28 0.02 -0.04 -0.01 23 8 -0.23 -0.02 -0.16 -0.24 -0.07 -0.28 -0.02 -0.04 0.01 7 8 9 A A A Frequencies -- 260.7626 262.8847 405.2122 Red. masses -- 3.6194 3.9804 3.3756 Frc consts -- 0.1450 0.1621 0.3266 IR Inten -- 1.0001 4.2654 0.7945 Raman Activ -- 1.6025 4.9927 12.0030 Depolar (P) -- 0.7500 0.6494 0.4775 Depolar (U) -- 0.8571 0.7874 0.6464 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.01 -0.08 -0.06 0.00 -0.15 0.18 0.00 0.08 2 6 0.11 0.01 0.08 -0.06 0.00 -0.15 0.18 0.00 0.08 3 6 0.19 0.09 0.16 0.08 0.00 -0.10 -0.10 -0.02 -0.05 4 6 0.00 0.08 -0.06 0.23 0.00 0.09 0.03 0.01 0.11 5 6 0.00 0.08 0.06 0.23 0.00 0.09 0.03 -0.01 0.11 6 6 -0.19 0.09 -0.16 0.08 0.00 -0.10 -0.10 0.02 -0.05 7 1 0.22 0.10 0.24 0.11 0.00 -0.12 -0.17 -0.03 -0.09 8 1 -0.25 0.01 -0.07 0.39 0.00 0.08 0.22 0.01 0.10 9 1 0.25 0.01 0.07 0.40 0.00 0.08 0.22 -0.01 0.10 10 1 -0.22 0.10 -0.23 0.10 0.00 -0.12 -0.17 0.03 -0.09 11 1 -0.20 0.01 -0.15 -0.18 0.00 -0.24 0.34 0.01 0.21 12 1 0.20 0.01 0.15 -0.18 0.00 -0.24 0.34 -0.01 0.21 13 1 -0.11 0.11 0.32 0.14 -0.01 0.26 -0.06 0.01 0.30 14 1 0.11 0.11 -0.33 0.15 0.01 0.26 -0.06 -0.01 0.30 15 6 0.04 -0.05 -0.03 -0.06 0.00 0.04 -0.03 0.00 -0.05 16 6 -0.03 -0.07 -0.05 -0.04 0.01 0.02 -0.09 0.01 -0.16 17 6 0.03 -0.07 0.05 -0.04 -0.01 0.03 -0.09 -0.01 -0.16 18 6 -0.04 -0.05 0.03 -0.06 0.00 0.04 -0.03 0.00 -0.05 19 1 0.03 -0.08 -0.02 -0.08 0.00 -0.01 -0.11 0.00 -0.18 20 1 -0.03 -0.08 0.02 -0.08 0.00 -0.01 -0.11 0.00 -0.18 21 8 0.00 -0.04 0.00 -0.06 0.00 0.02 0.05 0.00 -0.02 22 8 -0.06 -0.04 0.03 -0.10 0.02 0.07 -0.03 0.02 0.05 23 8 0.06 -0.04 -0.03 -0.10 -0.02 0.07 -0.03 -0.02 0.05 10 11 12 A A A Frequencies -- 438.3948 492.1954 594.3247 Red. masses -- 9.3492 6.0686 5.4983 Frc consts -- 1.0587 0.8662 1.1443 IR Inten -- 13.0832 1.9516 1.4407 Raman Activ -- 1.2357 9.6682 2.2545 Depolar (P) -- 0.7461 0.7500 0.7500 Depolar (U) -- 0.8546 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.02 -0.07 0.01 0.00 0.06 0.18 -0.18 2 6 -0.06 0.00 0.02 0.07 0.01 0.00 -0.06 0.18 0.18 3 6 0.04 0.00 0.07 0.00 0.01 -0.05 -0.11 0.06 0.12 4 6 -0.05 0.00 -0.06 0.03 0.07 -0.02 -0.16 -0.20 0.10 5 6 -0.05 0.00 -0.06 -0.03 0.07 0.02 0.16 -0.20 -0.10 6 6 0.04 0.00 0.07 0.00 0.01 0.05 0.11 0.06 -0.12 7 1 0.12 0.02 0.12 0.00 0.02 0.00 0.08 0.08 -0.07 8 1 -0.20 0.00 -0.06 0.05 0.06 -0.03 -0.20 -0.15 0.13 9 1 -0.20 0.00 -0.06 -0.05 0.06 0.03 0.20 -0.15 -0.13 10 1 0.12 -0.02 0.12 0.00 0.02 0.00 -0.08 0.08 0.07 11 1 -0.09 -0.01 -0.01 -0.15 0.06 -0.02 0.00 0.04 -0.31 12 1 -0.09 0.01 -0.01 0.15 0.06 0.02 0.00 0.04 0.31 13 1 0.02 0.00 -0.21 -0.03 0.07 0.01 0.18 -0.13 -0.08 14 1 0.02 0.00 -0.21 0.03 0.07 -0.01 -0.18 -0.13 0.08 15 6 0.08 -0.01 -0.09 0.12 -0.07 0.16 -0.02 -0.05 0.03 16 6 0.18 0.03 -0.09 0.22 0.04 0.30 -0.05 0.06 0.05 17 6 0.18 -0.03 -0.09 -0.22 0.04 -0.30 0.05 0.06 -0.05 18 6 0.08 0.01 -0.09 -0.12 -0.07 -0.16 0.02 -0.05 -0.03 19 1 0.27 -0.01 -0.07 0.19 0.20 0.41 -0.09 0.16 0.11 20 1 0.27 0.01 -0.07 -0.19 0.20 -0.41 0.09 0.16 -0.11 21 8 0.21 0.00 -0.24 0.00 -0.06 0.00 0.00 -0.06 0.00 22 8 -0.25 0.22 0.25 -0.03 -0.04 0.14 -0.08 0.00 0.06 23 8 -0.25 -0.22 0.25 0.03 -0.04 -0.14 0.08 0.00 -0.06 13 14 15 A A A Frequencies -- 618.4409 636.1712 649.5715 Red. masses -- 2.7266 5.6496 4.4123 Frc consts -- 0.6144 1.3472 1.0969 IR Inten -- 0.1338 0.0798 5.3490 Raman Activ -- 3.7697 13.8033 2.0704 Depolar (P) -- 0.7500 0.2682 0.7500 Depolar (U) -- 0.8571 0.4229 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.02 0.10 0.12 -0.03 -0.20 0.12 0.06 -0.02 2 6 -0.20 -0.02 -0.10 0.12 0.03 -0.20 -0.12 0.06 0.02 3 6 0.10 0.03 0.06 -0.03 0.29 -0.02 0.01 0.04 0.08 4 6 0.04 -0.01 -0.02 -0.16 0.06 0.12 -0.04 -0.05 0.02 5 6 -0.04 -0.01 0.02 -0.16 -0.06 0.12 0.04 -0.05 -0.02 6 6 -0.10 0.03 -0.06 -0.03 -0.29 -0.02 -0.01 0.04 -0.08 7 1 0.03 0.02 0.02 -0.17 0.27 -0.05 0.02 0.03 -0.03 8 1 -0.14 -0.05 -0.02 0.09 -0.02 0.08 -0.19 -0.07 0.02 9 1 0.14 -0.05 0.02 0.09 0.02 0.08 0.19 -0.07 -0.02 10 1 -0.03 0.02 -0.02 -0.17 -0.27 -0.05 -0.02 0.03 0.03 11 1 0.48 -0.07 0.27 0.04 0.20 -0.09 0.25 -0.02 0.02 12 1 -0.48 -0.07 -0.27 0.04 -0.20 -0.09 -0.25 -0.02 -0.02 13 1 -0.13 -0.02 0.21 -0.15 0.11 0.22 -0.02 -0.02 0.14 14 1 0.13 -0.02 -0.21 -0.15 -0.11 0.22 0.02 -0.02 -0.14 15 6 -0.02 -0.03 0.04 0.04 -0.05 0.04 0.15 0.09 -0.04 16 6 -0.05 0.04 0.03 0.06 -0.02 0.06 0.19 -0.12 0.01 17 6 0.05 0.04 -0.03 0.06 0.02 0.06 -0.19 -0.12 -0.01 18 6 0.02 -0.03 -0.04 0.04 0.05 0.04 -0.15 0.09 0.04 19 1 -0.05 0.14 0.11 0.14 0.01 0.14 0.38 -0.28 -0.03 20 1 0.05 0.14 -0.11 0.14 -0.01 0.14 -0.38 -0.28 0.03 21 8 0.00 -0.04 0.00 -0.03 0.00 -0.01 0.00 0.10 0.00 22 8 -0.04 0.01 0.04 0.00 0.07 -0.01 0.13 -0.04 -0.08 23 8 0.04 0.01 -0.04 0.00 -0.07 -0.01 -0.13 -0.04 0.08 16 17 18 A A A Frequencies -- 684.6000 799.7561 815.9717 Red. masses -- 10.3725 8.4732 3.2190 Frc consts -- 2.8642 3.1931 1.2628 IR Inten -- 2.7298 15.0955 59.3903 Raman Activ -- 11.0800 0.5310 2.4795 Depolar (P) -- 0.1365 0.7500 0.3540 Depolar (U) -- 0.2403 0.8571 0.5229 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.06 0.01 -0.03 0.02 -0.04 0.01 -0.01 2 6 -0.02 0.00 0.06 -0.01 -0.03 -0.02 -0.04 -0.01 -0.01 3 6 -0.02 -0.11 -0.01 -0.02 0.00 -0.02 0.01 0.00 0.00 4 6 0.04 -0.02 -0.03 0.00 0.00 -0.02 -0.02 -0.03 0.01 5 6 0.04 0.02 -0.03 0.00 0.00 0.02 -0.02 0.03 0.01 6 6 -0.02 0.11 -0.01 0.02 0.00 0.02 0.01 0.00 0.00 7 1 -0.11 -0.14 -0.11 0.07 0.02 0.09 0.22 0.05 0.12 8 1 0.01 0.02 -0.01 0.05 -0.02 -0.02 0.01 -0.01 0.02 9 1 0.01 -0.02 -0.01 -0.05 -0.02 0.02 0.01 0.01 0.02 10 1 -0.11 0.14 -0.11 -0.07 0.02 -0.09 0.22 -0.05 0.12 11 1 -0.05 -0.07 -0.01 0.03 -0.03 0.04 0.22 -0.04 0.14 12 1 -0.05 0.07 -0.01 -0.03 -0.03 -0.04 0.22 0.04 0.14 13 1 0.01 -0.02 0.00 0.03 0.00 -0.03 -0.03 0.03 0.04 14 1 0.01 0.02 0.00 -0.03 0.00 0.03 -0.03 -0.03 0.04 15 6 0.04 -0.35 0.07 0.17 -0.04 -0.26 0.18 0.04 0.20 16 6 0.00 -0.05 -0.05 0.13 0.36 -0.14 -0.04 0.01 -0.04 17 6 0.00 0.05 -0.05 -0.13 0.36 0.14 -0.04 -0.01 -0.04 18 6 0.04 0.35 0.07 -0.17 -0.04 0.26 0.18 -0.04 0.20 19 1 -0.21 0.22 0.07 0.04 0.31 -0.24 -0.42 -0.03 -0.29 20 1 -0.21 -0.22 0.07 -0.04 0.31 0.24 -0.42 0.03 -0.29 21 8 -0.23 0.00 0.12 0.00 -0.03 0.00 -0.05 0.00 -0.13 22 8 0.10 0.39 -0.07 -0.08 -0.22 0.01 -0.05 -0.01 -0.05 23 8 0.10 -0.39 -0.07 0.08 -0.22 -0.01 -0.05 0.01 -0.05 19 20 21 A A A Frequencies -- 832.0285 844.5920 862.1118 Red. masses -- 1.4324 7.7654 3.5164 Frc consts -- 0.5842 3.2637 1.5399 IR Inten -- 20.6521 0.2420 2.7446 Raman Activ -- 8.0270 13.4954 19.8487 Depolar (P) -- 0.2250 0.7500 0.0035 Depolar (U) -- 0.3673 0.8571 0.0070 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 -0.03 0.00 -0.02 0.02 -0.04 0.00 0.07 2 6 -0.05 -0.02 -0.03 0.00 -0.02 -0.02 -0.04 0.00 0.07 3 6 0.01 0.05 0.01 -0.01 -0.01 -0.01 -0.08 0.16 0.06 4 6 0.00 -0.02 0.01 -0.03 0.00 0.00 0.15 0.20 -0.10 5 6 0.00 0.02 0.01 0.03 0.00 0.00 0.15 -0.20 -0.10 6 6 0.01 -0.05 0.01 0.01 -0.01 0.01 -0.08 -0.16 0.06 7 1 0.41 0.13 0.29 0.00 -0.01 -0.01 -0.31 0.14 0.13 8 1 0.00 -0.04 0.00 0.04 0.02 0.01 0.02 0.16 -0.11 9 1 0.00 0.04 0.00 -0.04 0.02 -0.01 0.02 -0.16 -0.11 10 1 0.41 -0.13 0.29 0.00 -0.01 0.01 -0.31 -0.14 0.13 11 1 0.35 -0.02 0.22 -0.04 0.00 0.00 -0.08 0.09 0.11 12 1 0.35 0.02 0.22 0.04 0.00 0.00 -0.08 -0.09 0.11 13 1 0.00 0.00 -0.01 0.07 0.01 -0.08 0.18 -0.21 -0.16 14 1 0.00 0.00 -0.01 -0.07 0.01 0.08 0.18 0.21 -0.16 15 6 -0.06 -0.02 -0.06 0.34 0.04 0.32 0.00 0.00 0.00 16 6 0.02 0.03 -0.01 -0.15 0.02 -0.19 0.00 0.02 -0.01 17 6 0.02 -0.03 -0.01 0.15 0.02 0.19 0.00 -0.02 -0.01 18 6 -0.06 0.02 -0.06 -0.34 0.04 -0.32 0.00 0.00 0.00 19 1 -0.16 0.01 -0.12 -0.33 0.05 -0.27 -0.23 -0.03 -0.18 20 1 -0.16 -0.01 -0.12 0.33 0.05 0.27 -0.23 0.03 -0.18 21 8 0.00 0.00 0.05 0.00 0.01 0.00 -0.01 0.00 0.00 22 8 0.03 0.01 0.01 0.08 -0.04 0.09 0.00 0.00 0.00 23 8 0.03 -0.01 0.01 -0.08 -0.04 -0.09 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 886.8825 932.1346 952.8894 Red. masses -- 1.2234 7.9034 1.7323 Frc consts -- 0.5670 4.0460 0.9268 IR Inten -- 24.1912 1.4302 7.0818 Raman Activ -- 5.7786 5.1543 3.1711 Depolar (P) -- 0.6539 0.6501 0.7500 Depolar (U) -- 0.7907 0.7879 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.01 0.00 0.00 0.00 -0.02 0.03 -0.11 2 6 0.03 -0.01 -0.01 0.00 0.00 0.00 0.02 0.03 0.11 3 6 0.01 0.01 -0.01 -0.01 0.00 0.00 -0.03 -0.02 0.02 4 6 0.02 -0.03 0.08 -0.01 0.00 0.01 0.13 0.00 -0.03 5 6 0.02 0.03 0.08 -0.01 0.00 0.01 -0.13 0.00 0.03 6 6 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.03 -0.02 -0.02 7 1 -0.04 0.00 -0.08 -0.05 -0.01 -0.03 -0.48 -0.11 -0.29 8 1 -0.35 -0.33 -0.02 -0.09 -0.06 -0.01 -0.02 -0.08 -0.06 9 1 -0.35 0.33 -0.02 -0.09 0.06 -0.01 0.02 -0.08 0.06 10 1 -0.04 0.00 -0.08 -0.05 0.01 -0.03 0.48 -0.11 0.29 11 1 -0.11 0.06 -0.07 -0.01 0.01 0.00 0.19 -0.10 -0.05 12 1 -0.11 -0.06 -0.07 -0.01 -0.01 0.00 -0.19 -0.10 0.05 13 1 0.10 -0.24 -0.31 0.02 -0.04 -0.09 -0.21 -0.04 0.18 14 1 0.10 0.24 -0.31 0.02 0.04 -0.09 0.21 -0.04 -0.18 15 6 -0.01 0.00 -0.01 0.01 0.07 0.09 0.01 0.00 0.01 16 6 0.00 0.01 0.00 0.30 0.02 -0.28 -0.01 0.02 -0.01 17 6 0.00 -0.01 0.00 0.30 -0.02 -0.28 0.01 0.02 0.01 18 6 -0.01 0.00 -0.01 0.01 -0.07 0.09 -0.01 0.00 -0.01 19 1 -0.21 -0.03 -0.15 0.38 0.18 -0.13 -0.02 0.02 -0.02 20 1 -0.21 0.03 -0.15 0.39 -0.18 -0.13 0.02 0.02 0.02 21 8 0.00 0.00 0.00 -0.31 0.00 0.26 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.07 -0.09 0.03 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.07 0.09 0.03 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 960.9661 961.9415 1014.0527 Red. masses -- 2.3715 1.2660 7.5517 Frc consts -- 1.2903 0.6902 4.5752 IR Inten -- 0.6095 69.5283 95.5367 Raman Activ -- 3.0543 10.5078 0.2228 Depolar (P) -- 0.7500 0.4155 0.7500 Depolar (U) -- 0.8571 0.5871 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.07 0.01 0.04 0.01 0.03 -0.02 -0.01 0.01 2 6 -0.04 -0.07 -0.01 0.04 -0.01 0.03 0.02 -0.01 -0.01 3 6 -0.10 0.16 0.01 0.05 0.00 0.01 -0.01 0.03 0.00 4 6 0.08 -0.05 -0.09 -0.05 0.00 -0.01 0.00 -0.01 -0.01 5 6 -0.08 -0.05 0.09 -0.05 0.00 -0.01 0.00 -0.01 0.01 6 6 0.10 0.16 -0.01 0.05 0.00 0.01 0.01 0.03 0.00 7 1 0.09 0.22 0.31 0.04 0.00 0.02 -0.05 0.03 0.03 8 1 0.27 -0.21 -0.16 0.09 0.17 0.05 0.06 -0.02 -0.02 9 1 -0.27 -0.21 0.16 0.09 -0.17 0.05 -0.06 -0.02 0.02 10 1 -0.09 0.22 -0.31 0.04 0.00 0.02 0.05 0.03 -0.03 11 1 -0.12 -0.20 -0.21 -0.32 0.06 -0.19 -0.02 -0.02 0.01 12 1 0.12 -0.20 0.21 -0.32 -0.06 -0.19 0.02 -0.02 -0.01 13 1 -0.07 -0.17 0.00 -0.03 0.20 0.12 0.01 -0.04 -0.04 14 1 0.07 -0.17 0.00 -0.03 -0.20 0.12 -0.01 -0.04 0.04 15 6 -0.01 0.00 0.02 -0.02 0.00 -0.03 0.01 -0.12 -0.03 16 6 0.02 -0.01 0.00 0.03 0.02 0.00 -0.15 -0.05 0.12 17 6 -0.02 -0.01 0.00 0.03 -0.02 0.00 0.15 -0.05 -0.12 18 6 0.01 0.00 -0.02 -0.02 0.00 -0.03 -0.01 -0.12 0.03 19 1 -0.04 -0.06 -0.08 -0.37 -0.08 -0.32 -0.26 0.27 0.34 20 1 0.04 -0.06 0.08 -0.37 0.08 -0.32 0.26 0.27 -0.34 21 8 0.00 -0.01 0.00 -0.01 0.00 0.02 0.00 0.54 0.00 22 8 0.00 0.01 0.00 0.01 0.00 0.01 0.00 -0.17 -0.03 23 8 0.00 0.01 0.00 0.01 0.00 0.01 0.00 -0.17 0.03 28 29 30 A A A Frequencies -- 1072.5297 1073.4413 1105.4931 Red. masses -- 2.8703 1.5551 2.1439 Frc consts -- 1.9453 1.0557 1.5437 IR Inten -- 9.6792 16.0940 30.8765 Raman Activ -- 8.8592 8.9941 0.0223 Depolar (P) -- 0.2974 0.7500 0.7500 Depolar (U) -- 0.4584 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.12 0.10 -0.05 -0.03 0.03 0.13 0.05 -0.04 2 6 -0.05 0.12 0.10 0.05 -0.03 -0.03 -0.13 0.05 0.04 3 6 -0.01 0.14 -0.02 0.01 0.06 0.02 -0.01 -0.11 0.00 4 6 0.04 -0.18 -0.05 -0.05 -0.03 -0.02 0.06 0.04 -0.07 5 6 0.04 0.18 -0.05 0.05 -0.03 0.02 -0.06 0.04 0.07 6 6 -0.01 -0.14 -0.02 -0.01 0.06 -0.02 0.01 -0.11 0.00 7 1 -0.04 0.11 -0.44 -0.27 0.01 -0.09 0.21 -0.07 0.07 8 1 0.19 -0.24 -0.08 0.15 -0.03 -0.03 0.10 0.06 -0.07 9 1 0.19 0.24 -0.08 -0.15 -0.03 0.03 -0.10 0.06 0.07 10 1 -0.04 -0.11 -0.44 0.27 0.01 0.09 -0.21 -0.07 -0.07 11 1 -0.04 -0.13 0.13 0.07 -0.03 0.12 -0.32 0.11 -0.32 12 1 -0.04 0.13 0.13 -0.07 -0.03 -0.12 0.32 0.11 0.32 13 1 0.05 0.25 -0.03 0.10 -0.06 -0.12 -0.01 0.06 -0.03 14 1 0.05 -0.25 -0.03 -0.10 -0.06 0.12 0.01 0.06 0.03 15 6 0.00 0.00 -0.01 0.05 0.03 -0.04 0.04 0.03 -0.04 16 6 0.01 -0.01 0.01 -0.07 -0.01 -0.01 -0.07 -0.02 0.00 17 6 0.01 0.01 0.01 0.07 -0.01 0.01 0.07 -0.02 0.00 18 6 -0.01 0.00 -0.01 -0.05 0.03 0.04 -0.04 0.03 0.04 19 1 -0.02 -0.08 -0.07 0.38 0.15 0.39 0.22 0.14 0.30 20 1 -0.02 0.08 -0.07 -0.38 0.15 -0.39 -0.22 0.14 -0.30 21 8 0.00 0.00 0.01 0.00 -0.06 0.00 0.00 -0.03 0.00 22 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1119.9115 1148.3605 1164.3544 Red. masses -- 1.3558 1.5192 1.4036 Frc consts -- 1.0019 1.1803 1.1212 IR Inten -- 5.4896 0.3572 18.3149 Raman Activ -- 1.4228 0.9222 18.1318 Depolar (P) -- 0.1763 0.7500 0.3008 Depolar (U) -- 0.2998 0.8571 0.4625 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.03 -0.03 0.03 -0.08 -0.02 -0.02 0.01 2 6 -0.05 0.01 -0.03 0.03 0.03 0.08 -0.02 0.02 0.01 3 6 0.07 -0.02 0.02 0.00 -0.04 0.00 0.05 0.01 -0.01 4 6 -0.02 0.05 0.02 -0.02 0.02 -0.10 -0.02 0.03 0.02 5 6 -0.02 -0.05 0.02 0.02 0.02 0.10 -0.02 -0.03 0.02 6 6 0.07 0.02 0.02 0.00 -0.04 0.00 0.05 -0.01 -0.01 7 1 -0.30 -0.11 -0.29 0.24 0.01 0.13 -0.09 -0.03 -0.20 8 1 -0.08 0.12 0.05 0.25 0.07 -0.08 -0.04 0.07 0.03 9 1 -0.08 -0.12 0.05 -0.25 0.07 0.08 -0.04 -0.07 0.03 10 1 -0.30 0.11 -0.29 -0.24 0.01 -0.13 -0.09 0.03 -0.20 11 1 0.33 -0.14 0.15 0.45 -0.07 0.18 0.09 -0.10 0.04 12 1 0.33 0.14 0.15 -0.45 -0.07 -0.18 0.09 0.10 0.04 13 1 0.02 0.03 -0.01 0.14 -0.03 -0.20 0.02 0.05 -0.01 14 1 0.02 -0.03 -0.01 -0.14 -0.03 0.20 0.02 -0.05 -0.01 15 6 0.00 0.00 -0.02 0.02 0.02 -0.02 -0.05 -0.02 0.03 16 6 0.02 -0.04 0.02 -0.01 -0.02 0.03 0.03 0.07 -0.02 17 6 0.02 0.04 0.02 0.01 -0.02 -0.03 0.03 -0.07 -0.02 18 6 0.00 0.00 -0.02 -0.02 0.02 0.02 -0.05 0.02 0.03 19 1 -0.04 -0.27 -0.21 -0.17 0.01 -0.04 -0.25 0.54 0.22 20 1 -0.04 0.27 -0.21 0.17 0.01 0.04 -0.25 -0.54 0.22 21 8 -0.01 0.00 0.02 0.00 -0.02 0.00 0.05 0.00 -0.04 22 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.02 0.00 23 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.02 0.00 34 35 36 A A A Frequencies -- 1167.2393 1181.8076 1185.9823 Red. masses -- 2.4015 1.8476 1.6203 Frc consts -- 1.9277 1.5204 1.3428 IR Inten -- 64.8434 1.5874 1.9114 Raman Activ -- 0.9649 9.8011 1.3245 Depolar (P) -- 0.7499 0.3940 0.7500 Depolar (U) -- 0.8571 0.5653 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.03 0.00 -0.11 0.07 0.06 -0.01 0.02 2 6 0.00 0.02 0.03 0.00 0.11 0.07 -0.06 -0.01 -0.02 3 6 0.01 -0.03 0.01 0.01 0.01 -0.08 0.09 0.01 0.05 4 6 -0.02 0.01 -0.05 -0.03 0.11 0.03 -0.07 0.00 -0.08 5 6 0.02 0.01 0.05 -0.03 -0.11 0.03 0.07 0.00 0.08 6 6 -0.01 -0.03 -0.01 0.01 -0.01 -0.08 -0.09 0.01 -0.05 7 1 0.06 -0.02 0.05 0.42 0.07 -0.11 -0.32 -0.08 -0.24 8 1 0.14 0.03 -0.04 -0.07 0.08 0.02 0.23 0.11 -0.04 9 1 -0.14 0.03 0.04 -0.07 -0.08 0.02 -0.23 0.11 0.04 10 1 -0.06 -0.02 -0.05 0.42 -0.07 -0.11 0.32 -0.08 0.24 11 1 0.11 0.01 0.04 -0.08 -0.37 -0.15 -0.23 0.03 -0.16 12 1 -0.11 0.01 -0.04 -0.08 0.37 -0.15 0.23 0.03 0.16 13 1 0.07 -0.01 -0.08 -0.09 -0.25 0.04 0.16 -0.09 -0.21 14 1 -0.07 -0.01 0.08 -0.09 0.25 0.04 -0.16 -0.09 0.21 15 6 -0.10 -0.09 0.12 0.01 0.01 0.00 -0.01 -0.01 0.00 16 6 0.05 0.05 -0.12 -0.01 -0.01 0.00 0.04 0.01 0.02 17 6 -0.05 0.05 0.12 -0.01 0.01 0.00 -0.04 0.01 -0.02 18 6 0.10 -0.09 -0.12 0.01 -0.01 0.00 0.01 -0.01 0.00 19 1 0.60 -0.14 0.02 0.09 -0.10 -0.01 -0.19 -0.08 -0.18 20 1 -0.60 -0.14 -0.02 0.09 0.10 -0.01 0.19 -0.08 0.19 21 8 0.00 0.09 0.00 -0.01 0.00 0.01 0.00 0.01 0.00 22 8 -0.01 -0.01 0.02 0.00 0.01 0.00 0.00 0.00 0.00 23 8 0.01 -0.01 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1301.8081 1310.5587 1324.9281 Red. masses -- 1.2275 2.4222 1.4273 Frc consts -- 1.2257 2.4511 1.4762 IR Inten -- 1.7931 234.6110 84.8531 Raman Activ -- 12.0465 49.5989 2.7233 Depolar (P) -- 0.7500 0.2579 0.2458 Depolar (U) -- 0.8571 0.4100 0.3945 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.03 -0.02 0.04 0.02 0.00 0.02 0.01 2 6 0.01 0.04 -0.03 -0.02 -0.04 0.02 0.00 -0.02 0.01 3 6 -0.03 -0.04 0.06 0.02 0.01 -0.03 -0.01 0.00 -0.01 4 6 0.01 -0.01 -0.01 0.00 0.02 0.01 0.01 0.00 0.00 5 6 -0.01 -0.01 0.01 0.00 -0.02 0.01 0.01 0.00 0.00 6 6 0.03 -0.04 -0.06 0.02 -0.01 -0.03 -0.01 0.00 -0.01 7 1 -0.29 -0.06 0.46 0.18 0.02 -0.31 0.26 0.02 -0.29 8 1 0.02 -0.04 -0.02 -0.11 0.19 0.08 -0.14 0.25 0.10 9 1 -0.02 -0.03 0.02 -0.11 -0.19 0.08 -0.14 -0.25 0.10 10 1 0.29 -0.06 -0.46 0.18 -0.02 -0.31 0.26 -0.02 -0.29 11 1 -0.07 0.35 0.21 -0.06 0.37 0.22 -0.09 0.38 0.20 12 1 0.07 0.35 -0.21 -0.06 -0.37 0.22 -0.09 -0.38 0.20 13 1 -0.03 -0.09 0.00 0.05 0.05 -0.04 0.02 -0.02 -0.03 14 1 0.03 -0.09 0.00 0.05 -0.05 -0.04 0.02 0.02 -0.03 15 6 0.00 0.00 0.00 0.14 0.07 -0.12 -0.08 -0.04 0.08 16 6 0.01 0.00 0.00 -0.07 0.05 0.03 0.02 -0.02 -0.03 17 6 -0.01 0.00 0.00 -0.07 -0.05 0.03 0.02 0.02 -0.03 18 6 0.00 0.00 0.00 0.14 -0.07 -0.12 -0.08 0.04 0.08 19 1 -0.05 -0.01 -0.03 -0.02 0.17 0.16 0.14 -0.14 -0.06 20 1 0.05 -0.01 0.03 -0.02 -0.17 0.16 0.14 0.14 -0.06 21 8 0.00 0.00 0.00 -0.09 0.00 0.08 0.05 0.00 -0.05 22 8 0.00 0.00 0.00 -0.02 0.03 0.02 0.01 -0.01 -0.01 23 8 0.00 0.00 0.00 -0.02 -0.03 0.02 0.01 0.01 -0.01 40 41 42 A A A Frequencies -- 1381.9612 1411.6526 1430.0289 Red. masses -- 1.1093 1.7967 1.0828 Frc consts -- 1.2482 2.1095 1.3046 IR Inten -- 4.0220 17.9528 1.2359 Raman Activ -- 10.0125 39.7243 5.5631 Depolar (P) -- 0.6898 0.2820 0.7500 Depolar (U) -- 0.8164 0.4400 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.04 -0.07 -0.07 -0.01 0.00 0.01 2 6 0.01 0.01 0.00 0.04 0.07 -0.07 0.01 0.00 -0.01 3 6 -0.03 0.01 -0.03 -0.08 0.00 0.07 -0.02 0.00 -0.02 4 6 0.02 0.00 0.04 0.05 -0.09 -0.02 -0.03 0.00 -0.04 5 6 0.02 0.00 0.04 0.05 0.09 -0.02 0.03 0.00 0.04 6 6 -0.03 -0.01 -0.03 -0.08 0.00 0.07 0.02 0.00 0.02 7 1 -0.01 0.03 0.14 0.02 0.00 -0.04 0.03 0.01 -0.01 8 1 -0.18 0.22 0.13 -0.26 0.44 0.19 -0.13 0.45 0.13 9 1 -0.18 -0.22 0.13 -0.26 -0.44 0.19 0.14 0.45 -0.13 10 1 -0.01 -0.03 0.14 0.02 0.00 -0.04 -0.03 0.01 0.01 11 1 0.02 -0.16 -0.09 0.05 -0.13 -0.10 0.00 -0.03 -0.01 12 1 0.02 0.16 -0.09 0.05 0.13 -0.10 0.00 -0.03 0.01 13 1 0.30 0.43 -0.23 -0.12 -0.25 0.09 -0.18 -0.45 0.12 14 1 0.30 -0.43 -0.23 -0.12 0.25 0.09 0.18 -0.45 -0.12 15 6 0.00 0.00 0.01 0.01 0.01 -0.03 0.00 0.00 0.00 16 6 -0.02 0.01 -0.01 0.02 -0.03 0.02 0.00 -0.01 -0.01 17 6 -0.02 -0.01 -0.01 0.02 0.03 0.02 0.00 -0.01 0.01 18 6 0.00 0.00 0.01 0.01 -0.01 -0.03 0.00 0.00 0.00 19 1 0.09 -0.04 0.01 -0.18 0.10 0.02 0.00 0.06 0.04 20 1 0.09 0.04 0.01 -0.18 -0.10 0.02 0.00 0.06 -0.04 21 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1456.8805 1517.3049 1533.1898 Red. masses -- 1.6118 1.3730 1.4128 Frc consts -- 2.0156 1.8624 1.9567 IR Inten -- 0.0003 5.6777 2.7908 Raman Activ -- 0.5587 0.2046 0.5718 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.01 -0.02 0.00 -0.06 -0.01 2 6 0.00 0.00 0.00 -0.01 -0.01 0.02 0.00 -0.06 0.01 3 6 0.01 0.00 0.00 0.00 -0.02 0.00 -0.07 0.02 0.08 4 6 -0.01 0.01 0.01 -0.07 0.09 0.05 0.04 -0.01 -0.03 5 6 0.01 0.01 -0.01 0.07 0.09 -0.05 -0.04 -0.01 0.03 6 6 -0.01 0.00 0.00 0.00 -0.02 0.00 0.07 0.02 -0.08 7 1 -0.02 0.00 0.00 0.09 -0.02 -0.11 0.25 0.03 -0.39 8 1 0.03 -0.08 -0.03 0.21 -0.40 -0.15 -0.03 0.07 0.00 9 1 -0.03 -0.08 0.03 -0.21 -0.40 0.15 0.03 0.07 0.00 10 1 0.02 0.00 0.00 -0.09 -0.02 0.11 -0.25 0.03 0.39 11 1 0.01 -0.02 -0.01 -0.02 0.11 0.04 -0.09 0.42 0.26 12 1 -0.01 -0.02 0.01 0.02 0.11 -0.04 0.09 0.42 -0.26 13 1 0.02 0.03 -0.01 -0.20 -0.40 0.14 0.03 0.06 -0.05 14 1 -0.02 0.03 0.01 0.20 -0.40 -0.14 -0.03 0.06 0.05 15 6 -0.02 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.10 -0.07 -0.10 -0.01 0.00 0.01 0.01 0.00 -0.01 17 6 -0.10 -0.07 0.10 0.01 0.00 -0.01 -0.01 0.00 0.01 18 6 0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.26 0.58 0.24 0.01 -0.02 -0.01 -0.02 0.02 0.00 20 1 0.26 0.58 -0.24 -0.01 -0.02 0.01 0.02 0.02 0.00 21 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1549.1978 1606.6031 1653.2379 Red. masses -- 2.4012 1.7331 1.1183 Frc consts -- 3.3954 2.6356 1.8009 IR Inten -- 40.8723 5.1407 7.5723 Raman Activ -- 84.6365 2.3619 19.2206 Depolar (P) -- 0.3087 0.7367 0.7500 Depolar (U) -- 0.4718 0.8484 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.08 0.04 0.02 0.09 -0.03 0.01 -0.02 -0.03 2 6 -0.01 -0.08 0.04 0.02 -0.09 -0.03 -0.01 -0.02 0.03 3 6 0.06 0.06 -0.03 -0.07 0.00 0.11 0.00 0.01 -0.02 4 6 0.00 -0.07 -0.01 0.01 0.03 -0.01 -0.04 -0.04 0.03 5 6 0.00 0.07 -0.01 0.01 -0.03 -0.01 0.03 -0.04 -0.03 6 6 0.06 -0.06 -0.03 -0.07 0.00 0.11 0.00 0.01 0.02 7 1 -0.21 0.04 0.07 0.28 0.00 -0.44 -0.02 0.01 0.03 8 1 -0.08 0.24 0.11 0.09 -0.15 -0.09 0.44 0.21 0.08 9 1 -0.08 -0.24 0.11 0.09 0.15 -0.09 -0.44 0.21 -0.08 10 1 -0.21 -0.04 0.07 0.28 0.00 -0.44 0.02 0.01 -0.03 11 1 0.02 -0.18 -0.12 0.10 -0.25 -0.24 -0.01 0.09 0.03 12 1 0.02 0.18 -0.12 0.10 0.25 -0.24 0.01 0.10 -0.03 13 1 -0.17 -0.31 0.07 0.07 0.11 -0.02 -0.10 0.24 0.42 14 1 -0.17 0.31 0.07 0.07 -0.11 -0.02 0.10 0.24 -0.42 15 6 -0.01 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.04 0.19 -0.01 -0.01 0.06 0.00 0.00 0.00 0.00 17 6 -0.04 -0.19 -0.01 -0.01 -0.06 0.00 0.00 0.00 0.00 18 6 -0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.32 -0.15 -0.13 0.04 -0.03 -0.05 -0.01 0.00 0.00 20 1 0.32 0.15 -0.13 0.04 0.03 -0.05 0.01 0.00 0.00 21 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.01 0.02 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 23 8 0.01 -0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1661.4221 1685.2181 1721.6468 Red. masses -- 2.7372 1.2836 2.9333 Frc consts -- 4.4517 2.1478 5.1226 IR Inten -- 12.8082 4.9257 12.9269 Raman Activ -- 16.8098 18.4908 7.8209 Depolar (P) -- 0.5644 0.6606 0.7500 Depolar (U) -- 0.7216 0.7956 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.18 0.07 0.01 -0.07 -0.03 -0.08 0.11 0.17 2 6 -0.02 -0.18 0.07 0.01 0.07 -0.03 0.08 0.11 -0.17 3 6 0.02 0.07 -0.05 -0.02 -0.03 0.03 -0.09 -0.07 0.16 4 6 -0.03 -0.05 0.02 -0.04 -0.01 0.03 0.00 0.01 -0.01 5 6 -0.03 0.05 0.02 -0.04 0.01 0.03 0.00 0.01 0.01 6 6 0.02 -0.07 -0.05 -0.02 0.03 0.03 0.09 -0.07 -0.16 7 1 0.00 0.07 -0.07 0.00 -0.04 0.01 0.16 -0.09 -0.20 8 1 0.26 0.24 0.10 0.47 0.15 0.05 0.27 0.00 -0.03 9 1 0.26 -0.24 0.10 0.47 -0.15 0.05 -0.27 0.00 0.03 10 1 0.00 -0.07 -0.07 0.00 0.04 0.01 -0.16 -0.09 0.20 11 1 0.05 -0.23 -0.17 -0.01 0.08 0.06 0.01 -0.46 -0.13 12 1 0.05 0.23 -0.17 -0.01 -0.08 0.06 -0.01 -0.46 0.13 13 1 0.03 -0.25 -0.29 0.12 -0.18 -0.42 -0.06 0.06 0.17 14 1 0.03 0.25 -0.29 0.12 0.18 -0.42 0.06 0.06 -0.17 15 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.01 -0.17 -0.01 0.00 0.05 0.01 0.01 0.00 0.00 17 6 0.01 0.17 -0.01 0.00 -0.05 0.01 -0.01 0.00 0.00 18 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.12 0.07 0.15 0.01 -0.01 -0.05 -0.03 0.00 -0.02 20 1 -0.12 -0.07 0.15 0.01 0.01 -0.05 0.03 0.00 0.02 21 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 1980.1553 2064.6984 3203.9221 Red. masses -- 12.7503 12.3292 1.0680 Frc consts -- 29.4556 30.9670 6.4595 IR Inten -- 655.9917 253.1619 14.9640 Raman Activ -- 21.6694 81.6414 53.2282 Depolar (P) -- 0.7500 0.1509 0.7500 Depolar (U) -- 0.8571 0.2623 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 3 6 0.01 0.00 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.02 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.02 -0.01 6 6 -0.01 0.00 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 7 1 -0.05 0.00 0.00 -0.04 0.01 0.00 0.00 0.02 0.00 8 1 0.00 0.00 0.00 0.00 0.01 0.00 0.02 -0.06 0.19 9 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.06 -0.19 10 1 0.05 0.00 0.00 -0.04 -0.01 0.00 0.00 0.02 0.00 11 1 0.01 0.01 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 12 1 -0.01 0.01 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 13 1 0.01 0.01 -0.01 -0.01 -0.02 0.00 0.58 -0.20 0.28 14 1 -0.01 0.01 0.01 -0.01 0.02 0.00 -0.58 -0.20 -0.28 15 6 -0.24 0.51 0.15 -0.20 0.54 0.12 0.00 0.00 0.00 16 6 0.02 -0.06 -0.02 0.04 -0.05 -0.02 0.00 0.00 0.00 17 6 -0.02 -0.06 0.02 0.04 0.05 -0.02 0.00 0.00 0.00 18 6 0.24 0.51 -0.15 -0.20 -0.54 0.12 0.00 0.00 0.00 19 1 -0.06 0.09 0.05 -0.08 0.13 0.03 0.00 0.00 0.00 20 1 0.06 0.09 -0.05 -0.08 -0.13 0.03 0.00 0.00 0.00 21 8 0.00 -0.02 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 22 8 -0.14 -0.34 0.08 0.12 0.31 -0.07 0.00 0.00 0.00 23 8 0.14 -0.34 -0.08 0.12 -0.31 -0.07 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3223.0344 3245.4206 3267.8268 Red. masses -- 1.0642 1.0942 1.0988 Frc consts -- 6.5134 6.7904 6.9130 IR Inten -- 28.1871 8.4764 26.9743 Raman Activ -- 207.0975 32.5987 79.1800 Depolar (P) -- 0.1376 0.7500 0.7176 Depolar (U) -- 0.2418 0.8571 0.8356 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.04 -0.02 0.00 -0.02 0.01 -0.06 -0.02 0.01 -0.06 5 6 -0.04 0.03 0.00 0.02 0.01 0.06 -0.02 -0.01 -0.06 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 0.03 0.00 8 1 -0.03 0.09 -0.26 0.03 -0.24 0.63 0.03 -0.23 0.61 9 1 -0.03 -0.09 -0.26 -0.03 -0.24 -0.64 0.03 0.23 0.61 10 1 0.00 0.03 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.56 -0.19 0.27 -0.16 0.06 -0.06 0.23 -0.09 0.10 14 1 0.55 0.19 0.27 0.16 0.06 0.06 0.23 0.09 0.10 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 0.01 -0.01 20 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 -0.01 -0.01 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3351.6503 3355.8895 3369.9763 Red. masses -- 1.0867 1.0884 1.0930 Frc consts -- 7.1926 7.2221 7.3134 IR Inten -- 0.5992 0.6180 5.4116 Raman Activ -- 18.0755 98.1050 28.4587 Depolar (P) -- 0.7500 0.5646 0.7500 Depolar (U) -- 0.8571 0.7217 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.03 -0.01 -0.01 0.02 0.02 0.02 -0.04 2 6 -0.02 0.02 0.03 -0.01 0.01 0.02 -0.02 0.02 0.04 3 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 0.04 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.05 0.00 0.01 0.06 0.00 0.00 0.04 0.01 7 1 -0.08 0.55 -0.04 -0.10 0.64 -0.05 0.06 -0.43 0.04 8 1 0.00 0.01 -0.02 0.00 0.01 -0.03 0.00 0.00 0.01 9 1 0.00 0.01 0.02 0.00 -0.01 -0.03 0.00 0.00 -0.01 10 1 0.08 0.54 0.04 -0.10 -0.64 -0.05 -0.07 -0.43 -0.04 11 1 -0.22 -0.21 0.31 0.14 0.14 -0.19 -0.28 -0.27 0.40 12 1 0.22 -0.22 -0.31 0.14 -0.14 -0.19 0.28 -0.27 -0.40 13 1 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 14 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.01 0.01 -0.01 20 1 0.01 -0.01 -0.01 -0.01 0.01 0.01 -0.01 0.01 0.01 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3384.8328 3455.2136 3473.5844 Red. masses -- 1.0979 1.0907 1.1004 Frc consts -- 7.4110 7.6717 7.8226 IR Inten -- 3.2179 0.5745 2.0936 Raman Activ -- 150.1835 42.9886 76.2839 Depolar (P) -- 0.1576 0.7500 0.1333 Depolar (U) -- 0.2722 0.8571 0.2353 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.04 0.27 -0.02 0.00 -0.02 0.00 0.00 0.01 0.00 8 1 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.01 9 1 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 10 1 -0.04 -0.27 -0.02 0.00 -0.02 0.00 0.00 -0.01 0.00 11 1 -0.33 -0.32 0.46 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.33 0.32 0.46 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.03 0.04 -0.04 -0.02 -0.04 0.04 17 6 0.00 0.00 0.00 -0.03 0.04 0.04 -0.02 0.04 0.04 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 -0.28 -0.42 0.49 0.27 0.42 -0.49 20 1 0.00 0.00 0.00 0.28 -0.42 -0.49 0.28 -0.43 -0.49 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1459.323872016.741952683.92932 X 0.99983 0.00000 -0.01855 Y 0.00000 1.00000 0.00000 Z 0.01855 0.00000 0.99983 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05935 0.04295 0.03227 Rotational constants (GHZ): 1.23670 0.89488 0.67243 1 imaginary frequencies ignored. Zero-point vibrational energy 513187.9 (Joules/Mol) 122.65485 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 93.59 204.32 219.34 275.73 288.22 (Kelvin) 375.18 378.23 583.01 630.75 708.16 855.10 889.80 915.31 934.59 984.99 1150.67 1174.00 1197.10 1215.18 1240.38 1276.02 1341.13 1370.99 1382.61 1384.02 1458.99 1543.13 1544.44 1590.56 1611.30 1652.23 1675.24 1679.39 1700.36 1706.36 1873.01 1885.60 1906.27 1988.33 2031.05 2057.49 2096.12 2183.06 2205.92 2228.95 2311.54 2378.64 2390.41 2424.65 2477.06 2849.00 2970.64 4609.72 4637.22 4669.43 4701.67 4822.27 4828.37 4848.64 4870.01 4971.28 4997.71 Zero-point correction= 0.195463 (Hartree/Particle) Thermal correction to Energy= 0.204889 Thermal correction to Enthalpy= 0.205834 Thermal correction to Gibbs Free Energy= 0.160234 Sum of electronic and zero-point Energies= -605.414905 Sum of electronic and thermal Energies= -605.405479 Sum of electronic and thermal Enthalpies= -605.404534 Sum of electronic and thermal Free Energies= -605.450134 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 128.570 36.966 95.973 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.447 Vibrational 126.793 31.004 24.088 Vibration 1 0.597 1.971 4.298 Vibration 2 0.615 1.911 2.777 Vibration 3 0.619 1.900 2.641 Vibration 4 0.634 1.851 2.212 Vibration 5 0.638 1.839 2.130 Vibration 6 0.669 1.745 1.657 Vibration 7 0.670 1.741 1.643 Vibration 8 0.770 1.459 0.944 Vibration 9 0.799 1.386 0.832 Vibration 10 0.848 1.267 0.678 Vibration 11 0.952 1.044 0.460 Vibration 12 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.198456D-73 -73.702336 -169.705901 Total V=0 0.160023D+17 16.204183 37.311511 Vib (Bot) 0.211210D-87 -87.675285 -201.879804 Vib (Bot) 1 0.317282D+01 0.501446 1.154622 Vib (Bot) 2 0.143107D+01 0.155662 0.358424 Vib (Bot) 3 0.132916D+01 0.123577 0.284548 Vib (Bot) 4 0.104372D+01 0.018584 0.042790 Vib (Bot) 5 0.995240D+00 -0.002072 -0.004772 Vib (Bot) 6 0.744581D+00 -0.128088 -0.294934 Vib (Bot) 7 0.737795D+00 -0.132065 -0.304090 Vib (Bot) 8 0.438175D+00 -0.358353 -0.825137 Vib (Bot) 9 0.394831D+00 -0.403589 -0.929298 Vib (Bot) 10 0.336224D+00 -0.473371 -1.089977 Vib (Bot) 11 0.252708D+00 -0.597381 -1.375520 Vib (Bot) 12 0.236856D+00 -0.625516 -1.440304 Vib (V=0) 0.170308D+03 2.231235 5.137608 Vib (V=0) 1 0.371198D+01 0.569606 1.311565 Vib (V=0) 2 0.201591D+01 0.304470 0.701069 Vib (V=0) 3 0.192009D+01 0.283323 0.652374 Vib (V=0) 4 0.165730D+01 0.219402 0.505191 Vib (V=0) 5 0.161378D+01 0.207844 0.478578 Vib (V=0) 6 0.139688D+01 0.145160 0.334244 Vib (V=0) 7 0.139126D+01 0.143408 0.330208 Vib (V=0) 8 0.116483D+01 0.066262 0.152574 Vib (V=0) 9 0.113710D+01 0.055797 0.128478 Vib (V=0) 10 0.110253D+01 0.042392 0.097611 Vib (V=0) 11 0.106023D+01 0.025401 0.058489 Vib (V=0) 12 0.105326D+01 0.022537 0.051894 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.100608D+07 6.002633 13.821573 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001440 0.000006725 0.000003650 2 6 0.000009190 0.000003906 0.000008011 3 6 -0.000011806 0.000001872 0.000004349 4 6 0.000020620 -0.000017703 -0.000018778 5 6 0.000016812 0.000018767 -0.000027035 6 6 -0.000001062 -0.000010766 0.000011263 7 1 0.000003303 -0.000001402 0.000005488 8 1 -0.000037218 0.000017608 0.000025977 9 1 -0.000032695 -0.000013528 0.000029863 10 1 0.000002907 -0.000003744 -0.000002376 11 1 0.000001871 0.000003830 0.000000625 12 1 -0.000001736 0.000001899 0.000001758 13 1 -0.000004887 -0.000002096 0.000004824 14 1 -0.000006176 0.000001852 0.000002123 15 6 0.000026445 0.000005890 0.000019644 16 6 -0.000006189 0.000007274 0.000003104 17 6 0.000009967 -0.000009852 -0.000008443 18 6 0.000017913 0.000003182 0.000008722 19 1 0.000022333 -0.000010339 -0.000036727 20 1 0.000010058 -0.000005610 -0.000043225 21 8 -0.000014630 -0.000001205 0.000014590 22 8 -0.000008698 0.000001658 -0.000004701 23 8 -0.000014881 0.000001781 -0.000002707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043225 RMS 0.000014451 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026898 RMS 0.000006300 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04130 0.00091 0.00324 0.00723 0.00995 Eigenvalues --- 0.01154 0.01266 0.01529 0.01828 0.01860 Eigenvalues --- 0.01944 0.02215 0.02245 0.02443 0.03202 Eigenvalues --- 0.03274 0.03295 0.03833 0.04093 0.04618 Eigenvalues --- 0.04735 0.04797 0.05187 0.05405 0.05444 Eigenvalues --- 0.05644 0.06754 0.06776 0.07685 0.08460 Eigenvalues --- 0.08461 0.10537 0.12534 0.13747 0.14160 Eigenvalues --- 0.15185 0.15689 0.17254 0.19616 0.23255 Eigenvalues --- 0.23858 0.25356 0.26514 0.28043 0.30634 Eigenvalues --- 0.33515 0.33559 0.35910 0.36403 0.36664 Eigenvalues --- 0.36944 0.37236 0.39757 0.39783 0.39791 Eigenvalues --- 0.40088 0.40127 0.40267 0.47040 0.47883 Eigenvalues --- 0.50971 1.01394 1.02666 Eigenvectors required to have negative eigenvalues: R8 R16 D5 D11 D85 1 -0.53110 -0.53107 0.13856 -0.13856 0.13289 D83 D47 D17 D8 D14 1 -0.13287 -0.13006 0.13005 0.12558 -0.12557 Angle between quadratic step and forces= 46.90 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022431 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63844 0.00000 0.00000 -0.00001 -0.00001 2.63842 R2 2.59033 0.00001 0.00000 0.00001 0.00001 2.59034 R3 2.02615 0.00000 0.00000 -0.00001 -0.00001 2.02614 R4 2.59035 0.00000 0.00000 -0.00001 -0.00001 2.59034 R5 2.02614 0.00000 0.00000 0.00001 0.00001 2.02614 R6 2.86802 0.00000 0.00000 0.00002 0.00002 2.86804 R7 2.02962 0.00000 0.00000 0.00000 0.00000 2.02961 R8 4.21603 0.00001 0.00000 -0.00009 -0.00009 4.21595 R9 2.94836 0.00000 0.00000 -0.00005 -0.00005 2.94830 R10 2.04412 -0.00001 0.00000 -0.00005 -0.00005 2.04407 R11 2.05033 0.00000 0.00000 -0.00001 -0.00001 2.05031 R12 2.86800 0.00000 0.00000 0.00004 0.00004 2.86804 R13 2.04414 -0.00001 0.00000 -0.00007 -0.00007 2.04407 R14 2.05032 0.00000 0.00000 -0.00001 -0.00001 2.05031 R15 2.02960 0.00000 0.00000 0.00001 0.00001 2.02961 R16 4.21591 0.00001 0.00000 0.00004 0.00004 4.21595 R17 4.36215 -0.00002 0.00000 -0.00190 -0.00190 4.36024 R18 4.36124 -0.00001 0.00000 -0.00100 -0.00100 4.36025 R19 2.79825 0.00001 0.00000 0.00001 0.00001 2.79825 R20 2.63446 0.00001 0.00000 0.00004 0.00004 2.63450 R21 2.25205 0.00001 0.00000 0.00000 0.00000 2.25205 R22 2.58921 0.00001 0.00000 0.00004 0.00004 2.58926 R23 2.01265 0.00002 0.00000 0.00006 0.00006 2.01271 R24 2.79825 0.00000 0.00000 0.00000 0.00000 2.79825 R25 2.01262 0.00003 0.00000 0.00009 0.00009 2.01271 R26 2.63446 0.00001 0.00000 0.00003 0.00003 2.63450 R27 2.25205 0.00000 0.00000 0.00000 0.00000 2.25205 A1 2.07489 0.00000 0.00000 0.00000 0.00000 2.07489 A2 2.08571 0.00000 0.00000 -0.00001 -0.00001 2.08570 A3 2.09487 0.00000 0.00000 0.00003 0.00003 2.09490 A4 2.07491 0.00000 0.00000 -0.00002 -0.00002 2.07489 A5 2.08569 0.00000 0.00000 0.00001 0.00001 2.08570 A6 2.09489 0.00000 0.00000 0.00001 0.00001 2.09490 A7 2.09672 0.00000 0.00000 0.00007 0.00007 2.09679 A8 2.07999 0.00000 0.00000 -0.00004 -0.00004 2.07995 A9 1.70888 0.00001 0.00000 0.00023 0.00023 1.70911 A10 2.03524 0.00000 0.00000 -0.00004 -0.00004 2.03519 A11 1.63911 -0.00001 0.00000 -0.00032 -0.00032 1.63880 A12 1.71708 0.00000 0.00000 0.00010 0.00010 1.71718 A13 1.96301 0.00000 0.00000 -0.00001 -0.00001 1.96300 A14 1.93156 -0.00001 0.00000 -0.00034 -0.00034 1.93122 A15 1.86466 0.00000 0.00000 0.00004 0.00004 1.86469 A16 1.93847 0.00001 0.00000 0.00017 0.00017 1.93864 A17 1.89841 0.00000 0.00000 0.00006 0.00006 1.89847 A18 1.86314 0.00000 0.00000 0.00009 0.00009 1.86323 A19 1.96299 0.00000 0.00000 0.00001 0.00001 1.96300 A20 1.93848 0.00001 0.00000 0.00017 0.00017 1.93864 A21 1.89843 0.00000 0.00000 0.00004 0.00004 1.89847 A22 1.93152 -0.00001 0.00000 -0.00030 -0.00030 1.93122 A23 1.86470 0.00000 0.00000 0.00000 0.00000 1.86469 A24 1.86314 0.00000 0.00000 0.00009 0.00009 1.86323 A25 2.09675 0.00000 0.00000 0.00004 0.00004 2.09679 A26 2.07992 0.00000 0.00000 0.00003 0.00003 2.07995 A27 1.70893 0.00001 0.00000 0.00018 0.00018 1.70911 A28 2.03525 0.00000 0.00000 -0.00006 -0.00006 2.03519 A29 1.63907 -0.00001 0.00000 -0.00027 -0.00027 1.63880 A30 1.71713 0.00000 0.00000 0.00006 0.00006 1.71718 A31 1.75176 0.00002 0.00000 0.00065 0.00065 1.75241 A32 1.75185 0.00002 0.00000 0.00056 0.00056 1.75241 A33 1.85216 0.00000 0.00000 -0.00003 -0.00003 1.85212 A34 2.29245 0.00001 0.00000 0.00007 0.00007 2.29252 A35 2.13853 -0.00001 0.00000 -0.00003 -0.00003 2.13850 A36 1.64790 -0.00001 0.00000 -0.00027 -0.00027 1.64762 A37 1.87818 0.00000 0.00000 0.00004 0.00004 1.87822 A38 1.55850 0.00001 0.00000 0.00030 0.00030 1.55880 A39 1.88795 0.00000 0.00000 0.00003 0.00003 1.88798 A40 2.10281 0.00001 0.00000 0.00025 0.00025 2.10306 A41 2.21585 -0.00001 0.00000 -0.00031 -0.00031 2.21554 A42 1.87828 0.00000 0.00000 -0.00006 -0.00006 1.87822 A43 1.64779 -0.00001 0.00000 -0.00017 -0.00017 1.64762 A44 1.55839 0.00001 0.00000 0.00041 0.00041 1.55880 A45 1.88800 0.00000 0.00000 -0.00003 -0.00003 1.88798 A46 2.21573 0.00000 0.00000 -0.00019 -0.00019 2.21554 A47 2.10293 0.00000 0.00000 0.00013 0.00013 2.10306 A48 1.85212 0.00001 0.00000 0.00000 0.00000 1.85212 A49 2.29249 0.00000 0.00000 0.00003 0.00003 2.29252 A50 2.13853 -0.00001 0.00000 -0.00003 -0.00003 2.13850 A51 1.81548 -0.00001 0.00000 -0.00003 -0.00003 1.81545 A52 1.81575 -0.00002 0.00000 -0.00030 -0.00030 1.81545 A53 1.93225 -0.00001 0.00000 -0.00001 -0.00001 1.93225 D1 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D2 2.89104 0.00000 0.00000 0.00008 0.00008 2.89112 D3 -2.89108 0.00000 0.00000 -0.00004 -0.00004 -2.89112 D4 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D5 0.60071 0.00000 0.00000 -0.00013 -0.00013 0.60058 D6 -2.95067 0.00000 0.00000 -0.00011 -0.00011 -2.95078 D7 -1.13112 0.00000 0.00000 0.00007 0.00007 -1.13105 D8 -2.79281 0.00000 0.00000 -0.00003 -0.00003 -2.79284 D9 -0.06101 0.00000 0.00000 -0.00001 -0.00001 -0.06102 D10 1.75854 0.00000 0.00000 0.00017 0.00017 1.75872 D11 -0.60063 0.00000 0.00000 0.00004 0.00004 -0.60058 D12 2.95070 0.00000 0.00000 0.00008 0.00008 2.95078 D13 1.13122 0.00000 0.00000 -0.00017 -0.00017 1.13105 D14 2.79280 0.00000 0.00000 0.00003 0.00003 2.79284 D15 0.06095 0.00000 0.00000 0.00007 0.00007 0.06102 D16 -1.75854 0.00000 0.00000 -0.00018 -0.00018 -1.75872 D17 0.56519 0.00000 0.00000 -0.00010 -0.00010 0.56509 D18 2.74469 0.00001 0.00000 -0.00014 -0.00014 2.74455 D19 -1.51656 0.00000 0.00000 -0.00019 -0.00019 -1.51675 D20 -2.97600 0.00000 0.00000 -0.00013 -0.00013 -2.97613 D21 -0.79650 0.00000 0.00000 -0.00018 -0.00018 -0.79667 D22 1.22544 0.00000 0.00000 -0.00022 -0.00022 1.22522 D23 -1.20620 0.00000 0.00000 -0.00019 -0.00019 -1.20639 D24 0.97330 0.00000 0.00000 -0.00023 -0.00023 0.97307 D25 2.99524 0.00000 0.00000 -0.00028 -0.00028 2.99497 D26 0.94972 0.00000 0.00000 0.00006 0.00006 0.94978 D27 -0.98153 0.00000 0.00000 0.00012 0.00012 -0.98140 D28 3.05323 0.00000 0.00000 0.00032 0.00032 3.05356 D29 3.06448 0.00000 0.00000 0.00010 0.00010 3.06459 D30 1.13323 0.00000 0.00000 0.00017 0.00017 1.13340 D31 -1.11519 0.00000 0.00000 0.00037 0.00037 -1.11482 D32 -1.16552 0.00000 0.00000 0.00001 0.00001 -1.16551 D33 -3.09677 0.00000 0.00000 0.00008 0.00008 -3.09669 D34 0.93799 0.00000 0.00000 0.00028 0.00028 0.93827 D35 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D36 2.17559 0.00000 0.00000 -0.00021 -0.00021 2.17538 D37 -2.06205 0.00000 0.00000 0.00003 0.00003 -2.06202 D38 -2.17576 0.00000 0.00000 0.00038 0.00038 -2.17538 D39 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D40 2.04543 0.00001 0.00000 0.00035 0.00035 2.04578 D41 2.06189 0.00000 0.00000 0.00013 0.00013 2.06203 D42 -2.04565 -0.00001 0.00000 -0.00013 -0.00013 -2.04578 D43 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D44 -0.61919 -0.00001 0.00000 -0.00027 -0.00027 -0.61946 D45 1.57417 -0.00001 0.00000 -0.00041 -0.00041 1.57375 D46 -2.64207 0.00000 0.00000 -0.00019 -0.00019 -2.64226 D47 -0.56514 0.00000 0.00000 0.00006 0.00006 -0.56509 D48 2.97611 0.00000 0.00000 0.00002 0.00002 2.97613 D49 1.20628 0.00000 0.00000 0.00011 0.00011 1.20639 D50 -2.74461 0.00000 0.00000 0.00006 0.00006 -2.74455 D51 0.79665 0.00000 0.00000 0.00002 0.00002 0.79667 D52 -0.97319 0.00000 0.00000 0.00011 0.00011 -0.97307 D53 1.51664 0.00000 0.00000 0.00011 0.00011 1.51675 D54 -1.22529 0.00000 0.00000 0.00007 0.00007 -1.22522 D55 -2.99513 0.00000 0.00000 0.00016 0.00016 -2.99497 D56 -1.57413 0.00001 0.00000 0.00037 0.00037 -1.57375 D57 0.61918 0.00001 0.00000 0.00028 0.00028 0.61946 D58 2.64209 0.00000 0.00000 0.00018 0.00018 2.64227 D59 0.98145 -0.00001 0.00000 -0.00005 -0.00005 0.98140 D60 -0.94983 0.00000 0.00000 0.00005 0.00005 -0.94978 D61 -3.05345 0.00000 0.00000 -0.00011 -0.00011 -3.05356 D62 -1.13334 0.00000 0.00000 -0.00007 -0.00007 -1.13340 D63 -3.06462 0.00000 0.00000 0.00004 0.00004 -3.06459 D64 1.11495 0.00000 0.00000 -0.00012 -0.00012 1.11482 D65 3.09665 0.00000 0.00000 0.00004 0.00004 3.09669 D66 1.16536 0.00001 0.00000 0.00014 0.00014 1.16551 D67 -0.93826 0.00000 0.00000 -0.00001 -0.00001 -0.93827 D68 -0.33037 0.00001 0.00000 0.00059 0.00059 -0.32978 D69 0.33030 -0.00001 0.00000 -0.00052 -0.00052 0.32978 D70 -1.83541 0.00000 0.00000 0.00019 0.00019 -1.83523 D71 0.08736 0.00000 0.00000 0.00013 0.00013 0.08749 D72 2.84580 0.00000 0.00000 -0.00002 -0.00002 2.84578 D73 1.29534 0.00001 0.00000 0.00033 0.00033 1.29567 D74 -3.06508 0.00001 0.00000 0.00028 0.00028 -3.06480 D75 -0.30663 0.00000 0.00000 0.00012 0.00012 -0.30651 D76 -0.14631 0.00000 0.00000 -0.00024 -0.00024 -0.14655 D77 3.00493 0.00000 0.00000 -0.00037 -0.00037 3.00456 D78 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D79 1.76117 -0.00001 0.00000 -0.00026 -0.00026 1.76091 D80 -1.79523 -0.00001 0.00000 -0.00045 -0.00045 -1.79567 D81 -1.76115 0.00001 0.00000 0.00024 0.00024 -1.76091 D82 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D83 2.72677 0.00000 0.00000 -0.00017 -0.00017 2.72660 D84 1.79543 0.00001 0.00000 0.00024 0.00024 1.79567 D85 -2.72662 0.00000 0.00000 0.00002 0.00002 -2.72660 D86 0.00016 0.00000 0.00000 -0.00016 -0.00016 0.00000 D87 0.65740 -0.00001 0.00000 -0.00023 -0.00023 0.65717 D88 2.31043 -0.00001 0.00000 -0.00036 -0.00036 2.31007 D89 -1.29179 -0.00001 0.00000 -0.00043 -0.00043 -1.29222 D90 1.83553 -0.00001 0.00000 -0.00030 -0.00030 1.83523 D91 -1.29525 -0.00001 0.00000 -0.00042 -0.00042 -1.29567 D92 -0.08732 0.00000 0.00000 -0.00017 -0.00017 -0.08749 D93 3.06509 0.00000 0.00000 -0.00029 -0.00029 3.06480 D94 -2.84587 0.00000 0.00000 0.00009 0.00009 -2.84578 D95 0.30654 0.00000 0.00000 -0.00003 -0.00003 0.30651 D96 -0.65737 0.00001 0.00000 0.00020 0.00020 -0.65717 D97 1.29183 0.00001 0.00000 0.00040 0.00040 1.29222 D98 -2.31021 0.00001 0.00000 0.00014 0.00014 -2.31007 D99 0.14630 0.00000 0.00000 0.00026 0.00026 0.14655 D100 -3.00493 0.00000 0.00000 0.00037 0.00037 -3.00456 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001384 0.001800 YES RMS Displacement 0.000224 0.001200 YES Predicted change in Energy=-9.678181D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3962 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3707 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0722 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3708 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0722 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5177 -DE/DX = 0.0 ! ! R7 R(3,7) 1.074 -DE/DX = 0.0 ! ! R8 R(3,16) 2.231 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5602 -DE/DX = 0.0 ! ! R10 R(4,8) 1.0817 -DE/DX = 0.0 ! ! R11 R(4,14) 1.085 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5177 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0817 -DE/DX = 0.0 ! ! R14 R(5,13) 1.085 -DE/DX = 0.0 ! ! R15 R(6,10) 1.074 -DE/DX = 0.0 ! ! R16 R(6,17) 2.231 -DE/DX = 0.0 ! ! R17 R(8,19) 2.3083 -DE/DX = 0.0 ! ! R18 R(9,20) 2.3079 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4808 -DE/DX = 0.0 ! ! R20 R(15,21) 1.3941 -DE/DX = 0.0 ! ! R21 R(15,23) 1.1917 -DE/DX = 0.0 ! ! R22 R(16,17) 1.3702 -DE/DX = 0.0 ! ! R23 R(16,19) 1.065 -DE/DX = 0.0 ! ! R24 R(17,18) 1.4808 -DE/DX = 0.0 ! ! R25 R(17,20) 1.065 -DE/DX = 0.0 ! ! R26 R(18,21) 1.3941 -DE/DX = 0.0 ! ! R27 R(18,22) 1.1917 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.8823 -DE/DX = 0.0 ! ! A2 A(2,1,11) 119.5023 -DE/DX = 0.0 ! ! A3 A(6,1,11) 120.0273 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.8836 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.501 -DE/DX = 0.0 ! ! A6 A(3,2,12) 120.0286 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.1333 -DE/DX = 0.0 ! ! A8 A(2,3,7) 119.1744 -DE/DX = 0.0 ! ! A9 A(2,3,16) 97.9118 -DE/DX = 0.0 ! ! A10 A(4,3,7) 116.6104 -DE/DX = 0.0 ! ! A11 A(4,3,16) 93.9143 -DE/DX = 0.0 ! ! A12 A(7,3,16) 98.3814 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.4724 -DE/DX = 0.0 ! ! A14 A(3,4,8) 110.6702 -DE/DX = 0.0 ! ! A15 A(3,4,14) 106.8369 -DE/DX = 0.0 ! ! A16 A(5,4,8) 111.0661 -DE/DX = 0.0 ! ! A17 A(5,4,14) 108.7711 -DE/DX = 0.0 ! ! A18 A(8,4,14) 106.7501 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.4711 -DE/DX = 0.0 ! ! A20 A(4,5,9) 111.0665 -DE/DX = 0.0 ! ! A21 A(4,5,13) 108.772 -DE/DX = 0.0 ! ! A22 A(6,5,9) 110.6682 -DE/DX = 0.0 ! ! A23 A(6,5,13) 106.8392 -DE/DX = 0.0 ! ! A24 A(9,5,13) 106.7501 -DE/DX = 0.0 ! ! A25 A(1,6,5) 120.1349 -DE/DX = 0.0 ! ! A26 A(1,6,10) 119.1706 -DE/DX = 0.0 ! ! A27 A(1,6,17) 97.9145 -DE/DX = 0.0 ! ! A28 A(5,6,10) 116.6113 -DE/DX = 0.0 ! ! A29 A(5,6,17) 93.9119 -DE/DX = 0.0 ! ! A30 A(10,6,17) 98.3842 -DE/DX = 0.0 ! ! A31 A(4,8,19) 100.3683 -DE/DX = 0.0 ! ! A32 A(5,9,20) 100.3737 -DE/DX = 0.0 ! ! A33 A(16,15,21) 106.1208 -DE/DX = 0.0 ! ! A34 A(16,15,23) 131.3475 -DE/DX = 0.0 ! ! A35 A(21,15,23) 122.5289 -DE/DX = 0.0 ! ! A36 A(3,16,15) 94.4175 -DE/DX = 0.0 ! ! A37 A(3,16,17) 107.6116 -DE/DX = 0.0 ! ! A38 A(3,16,19) 89.2957 -DE/DX = 0.0 ! ! A39 A(15,16,17) 108.1715 -DE/DX = 0.0 ! ! A40 A(15,16,19) 120.4823 -DE/DX = 0.0 ! ! A41 A(17,16,19) 126.9586 -DE/DX = 0.0 ! ! A42 A(6,17,16) 107.6175 -DE/DX = 0.0 ! ! A43 A(6,17,18) 94.4113 -DE/DX = 0.0 ! ! A44 A(6,17,20) 89.2892 -DE/DX = 0.0 ! ! A45 A(16,17,18) 108.1745 -DE/DX = 0.0 ! ! A46 A(16,17,20) 126.952 -DE/DX = 0.0 ! ! A47 A(18,17,20) 120.4892 -DE/DX = 0.0 ! ! A48 A(17,18,21) 106.1188 -DE/DX = 0.0 ! ! A49 A(17,18,22) 131.3498 -DE/DX = 0.0 ! ! A50 A(21,18,22) 122.5286 -DE/DX = 0.0 ! ! A51 A(8,19,16) 104.0192 -DE/DX = 0.0 ! ! A52 A(9,20,17) 104.0345 -DE/DX = 0.0 ! ! A53 A(15,21,18) 110.71 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0039 -DE/DX = 0.0 ! ! D2 D(6,1,2,12) 165.6444 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) -165.6465 -DE/DX = 0.0 ! ! D4 D(11,1,2,12) 0.0018 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 34.4184 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -169.061 -DE/DX = 0.0 ! ! D7 D(2,1,6,17) -64.8085 -DE/DX = 0.0 ! ! D8 D(11,1,6,5) -160.0161 -DE/DX = 0.0 ! ! D9 D(11,1,6,10) -3.4955 -DE/DX = 0.0 ! ! D10 D(11,1,6,17) 100.7571 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -34.4134 -DE/DX = 0.0 ! ! D12 D(1,2,3,7) 169.0629 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) 64.8142 -DE/DX = 0.0 ! ! D14 D(12,2,3,4) 160.0158 -DE/DX = 0.0 ! ! D15 D(12,2,3,7) 3.4921 -DE/DX = 0.0 ! ! D16 D(12,2,3,16) -100.7567 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 32.3829 -DE/DX = 0.0 ! ! D18 D(2,3,4,8) 157.259 -DE/DX = 0.0 ! ! D19 D(2,3,4,14) -86.8924 -DE/DX = 0.0 ! ! D20 D(7,3,4,5) -170.512 -DE/DX = 0.0 ! ! D21 D(7,3,4,8) -45.6359 -DE/DX = 0.0 ! ! D22 D(7,3,4,14) 70.2126 -DE/DX = 0.0 ! ! D23 D(16,3,4,5) -69.11 -DE/DX = 0.0 ! ! D24 D(16,3,4,8) 55.7662 -DE/DX = 0.0 ! ! D25 D(16,3,4,14) 171.6147 -DE/DX = 0.0 ! ! D26 D(2,3,16,15) 54.4151 -DE/DX = 0.0 ! ! D27 D(2,3,16,17) -56.2372 -DE/DX = 0.0 ! ! D28 D(2,3,16,19) 174.9373 -DE/DX = 0.0 ! ! D29 D(4,3,16,15) 175.5819 -DE/DX = 0.0 ! ! D30 D(4,3,16,17) 64.9296 -DE/DX = 0.0 ! ! D31 D(4,3,16,19) -63.8959 -DE/DX = 0.0 ! ! D32 D(7,3,16,15) -66.7793 -DE/DX = 0.0 ! ! D33 D(7,3,16,17) -177.4316 -DE/DX = 0.0 ! ! D34 D(7,3,16,19) 53.743 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) -0.0033 -DE/DX = 0.0 ! ! D36 D(3,4,5,9) 124.6521 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) -118.1469 -DE/DX = 0.0 ! ! D38 D(8,4,5,6) -124.662 -DE/DX = 0.0 ! ! D39 D(8,4,5,9) -0.0066 -DE/DX = 0.0 ! ! D40 D(8,4,5,13) 117.1943 -DE/DX = 0.0 ! ! D41 D(14,4,5,6) 118.1378 -DE/DX = 0.0 ! ! D42 D(14,4,5,9) -117.2069 -DE/DX = 0.0 ! ! D43 D(14,4,5,13) -0.0059 -DE/DX = 0.0 ! ! D44 D(3,4,8,19) -35.4771 -DE/DX = 0.0 ! ! D45 D(5,4,8,19) 90.1931 -DE/DX = 0.0 ! ! D46 D(14,4,8,19) -151.3796 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) -32.3803 -DE/DX = 0.0 ! ! D48 D(4,5,6,10) 170.5188 -DE/DX = 0.0 ! ! D49 D(4,5,6,17) 69.1147 -DE/DX = 0.0 ! ! D50 D(9,5,6,1) -157.2544 -DE/DX = 0.0 ! ! D51 D(9,5,6,10) 45.6446 -DE/DX = 0.0 ! ! D52 D(9,5,6,17) -55.7595 -DE/DX = 0.0 ! ! D53 D(13,5,6,1) 86.8968 -DE/DX = 0.0 ! ! D54 D(13,5,6,10) -70.2042 -DE/DX = 0.0 ! ! D55 D(13,5,6,17) -171.6082 -DE/DX = 0.0 ! ! D56 D(4,5,9,20) -90.1909 -DE/DX = 0.0 ! ! D57 D(6,5,9,20) 35.4763 -DE/DX = 0.0 ! ! D58 D(13,5,9,20) 151.3805 -DE/DX = 0.0 ! ! D59 D(1,6,17,16) 56.233 -DE/DX = 0.0 ! ! D60 D(1,6,17,18) -54.4215 -DE/DX = 0.0 ! ! D61 D(1,6,17,20) -174.9499 -DE/DX = 0.0 ! ! D62 D(5,6,17,16) -64.9355 -DE/DX = 0.0 ! ! D63 D(5,6,17,18) -175.59 -DE/DX = 0.0 ! ! D64 D(5,6,17,20) 63.8817 -DE/DX = 0.0 ! ! D65 D(10,6,17,16) 177.4248 -DE/DX = 0.0 ! ! D66 D(10,6,17,18) 66.7703 -DE/DX = 0.0 ! ! D67 D(10,6,17,20) -53.7581 -DE/DX = 0.0 ! ! D68 D(4,8,19,16) -18.9285 -DE/DX = 0.0 ! ! D69 D(5,9,20,17) 18.9247 -DE/DX = 0.0 ! ! D70 D(21,15,16,3) -105.1615 -DE/DX = 0.0 ! ! D71 D(21,15,16,17) 5.0051 -DE/DX = 0.0 ! ! D72 D(21,15,16,19) 163.0525 -DE/DX = 0.0 ! ! D73 D(23,15,16,3) 74.2173 -DE/DX = 0.0 ! ! D74 D(23,15,16,17) -175.6161 -DE/DX = 0.0 ! ! D75 D(23,15,16,19) -17.5687 -DE/DX = 0.0 ! ! D76 D(16,15,21,18) -8.3831 -DE/DX = 0.0 ! ! D77 D(23,15,21,18) 172.1701 -DE/DX = 0.0 ! ! D78 D(3,16,17,6) 0.0024 -DE/DX = 0.0 ! ! D79 D(3,16,17,18) 100.9078 -DE/DX = 0.0 ! ! D80 D(3,16,17,20) -102.8588 -DE/DX = 0.0 ! ! D81 D(15,16,17,6) -100.9066 -DE/DX = 0.0 ! ! D82 D(15,16,17,18) -0.0012 -DE/DX = 0.0 ! ! D83 D(15,16,17,20) 156.2322 -DE/DX = 0.0 ! ! D84 D(19,16,17,6) 102.8706 -DE/DX = 0.0 ! ! D85 D(19,16,17,18) -156.224 -DE/DX = 0.0 ! ! D86 D(19,16,17,20) 0.0094 -DE/DX = 0.0 ! ! D87 D(3,16,19,8) 37.666 -DE/DX = 0.0 ! ! D88 D(15,16,19,8) 132.378 -DE/DX = 0.0 ! ! D89 D(17,16,19,8) -74.0141 -DE/DX = 0.0 ! ! D90 D(6,17,18,21) 105.168 -DE/DX = 0.0 ! ! D91 D(6,17,18,22) -74.2121 -DE/DX = 0.0 ! ! D92 D(16,17,18,21) -5.0031 -DE/DX = 0.0 ! ! D93 D(16,17,18,22) 175.6168 -DE/DX = 0.0 ! ! D94 D(20,17,18,21) -163.0566 -DE/DX = 0.0 ! ! D95 D(20,17,18,22) 17.5633 -DE/DX = 0.0 ! ! D96 D(6,17,20,9) -37.6643 -DE/DX = 0.0 ! ! D97 D(16,17,20,9) 74.0161 -DE/DX = 0.0 ! ! D98 D(18,17,20,9) -132.3655 -DE/DX = 0.0 ! ! D99 D(17,18,21,15) 8.3822 -DE/DX = 0.0 ! ! D100 D(22,18,21,15) -172.1697 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-104|Freq|RHF|3-21G|C10H10O3|DAW11|05-Dec-20 13|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq|| Regio TS OPT2||0,1|C,0.8264406119,-0.6993692711,1.4392344008|C,0.83301 12265,0.6968147099,1.4375147002|C,1.2835262441,1.3554465682,0.32297329 29|C,2.4127943201,0.7689713272,-0.5041776538|C,2.4053849892,-0.7912143 322,-0.5023162888|C,1.2706516596,-1.3649259253,0.3262858744|H,1.128509 9392,2.4151871899,0.2426513485|H,2.387882967,1.1567020318,-1.513695216 1|H,2.3766636304,-1.1811082496,-1.5109067253|H,1.1056111865,-2.4233436 466,0.2486117924|H,0.2723067031,-1.2238495385,2.1925273373|H,0.2838670 909,1.2283171555,2.1895290124|H,3.3295570224,-1.144226177,-0.056809156 9|H,3.3402451628,1.1142385109,-0.0594043301|C,-1.4222928819,1.15417177 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Job cpu time: 0 days 0 hours 0 minutes 57.0 seconds. File lengths (MBytes): RWF= 69 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 05 15:47:39 2013.