Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5048. 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 23-Jan-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Exo Cycloaddtion Opt DFT.chk Default route: MaxDisk=10GB --------------------------------------- # opt rb3lyp/6-31g(d) geom=connectivity --------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,116=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; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,116=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------ Exo Cycloaddtion Opt DFT ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.11682 -1.29735 -0.03821 C -1.11761 1.29687 -0.03949 H -1.13197 -2.38966 -0.06294 H -1.13346 2.38914 -0.06533 C -2.33576 -0.6704 -0.68315 H -3.13817 -1.27956 -1.09019 C -2.33614 0.66854 -0.68389 H -3.13892 1.27681 -1.09154 C -1.03712 -0.7771 1.42553 H -1.89376 -1.16655 1.98357 H -0.13952 -1.17441 1.91342 C -1.03801 0.77812 1.42479 H -0.14121 1.177 1.91285 H -1.89546 1.16705 1.98194 O 2.15184 0.00044 0.16239 C 0.12342 0.7697 -0.82868 H 0.1104 1.19212 -1.83816 C 0.12374 -0.77012 -0.82829 H 0.11039 -1.19315 -1.8375 C 1.44711 1.15085 -0.18445 C 1.4478 -1.15042 -0.18435 O 1.88762 2.24198 0.03848 O 1.88904 -2.24128 0.03849 Add virtual bond connecting atoms C16 and C2 Dist= 2.95D+00. Add virtual bond connecting atoms C18 and C1 Dist= 2.95D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.0927 estimate D2E/DX2 ! ! R2 R(1,5) 1.5149 estimate D2E/DX2 ! ! R3 R(1,9) 1.5555 estimate D2E/DX2 ! ! R4 R(1,18) 1.5624 estimate D2E/DX2 ! ! R5 R(2,4) 1.0927 estimate D2E/DX2 ! ! R6 R(2,7) 1.5149 estimate D2E/DX2 ! ! R7 R(2,12) 1.5555 estimate D2E/DX2 ! ! R8 R(2,16) 1.5623 estimate D2E/DX2 ! ! R9 R(5,6) 1.0866 estimate D2E/DX2 ! ! R10 R(5,7) 1.3389 estimate D2E/DX2 ! ! R11 R(7,8) 1.0866 estimate D2E/DX2 ! ! R12 R(9,10) 1.094 estimate D2E/DX2 ! ! R13 R(9,11) 1.0962 estimate D2E/DX2 ! ! R14 R(9,12) 1.5552 estimate D2E/DX2 ! ! R15 R(12,13) 1.0962 estimate D2E/DX2 ! ! R16 R(12,14) 1.094 estimate D2E/DX2 ! ! R17 R(15,20) 1.393 estimate D2E/DX2 ! ! R18 R(15,21) 1.393 estimate D2E/DX2 ! ! R19 R(16,17) 1.0944 estimate D2E/DX2 ! ! R20 R(16,18) 1.5398 estimate D2E/DX2 ! ! R21 R(16,20) 1.5207 estimate D2E/DX2 ! ! R22 R(18,19) 1.0944 estimate D2E/DX2 ! ! R23 R(18,21) 1.5207 estimate D2E/DX2 ! ! R24 R(20,22) 1.1976 estimate D2E/DX2 ! ! R25 R(21,23) 1.1976 estimate D2E/DX2 ! ! A1 A(3,1,5) 113.1366 estimate D2E/DX2 ! ! A2 A(3,1,9) 110.8765 estimate D2E/DX2 ! ! A3 A(3,1,18) 109.687 estimate D2E/DX2 ! ! A4 A(5,1,9) 107.6641 estimate D2E/DX2 ! ! A5 A(5,1,18) 106.4957 estimate D2E/DX2 ! ! A6 A(9,1,18) 108.8026 estimate D2E/DX2 ! ! A7 A(4,2,7) 113.1344 estimate D2E/DX2 ! ! A8 A(4,2,12) 110.8773 estimate D2E/DX2 ! ! A9 A(4,2,16) 109.6861 estimate D2E/DX2 ! ! A10 A(7,2,12) 107.6544 estimate D2E/DX2 ! ! A11 A(7,2,16) 106.5064 estimate D2E/DX2 ! ! A12 A(12,2,16) 108.8044 estimate D2E/DX2 ! ! A13 A(1,5,6) 121.4449 estimate D2E/DX2 ! ! A14 A(1,5,7) 114.4768 estimate D2E/DX2 ! ! A15 A(6,5,7) 124.0711 estimate D2E/DX2 ! ! A16 A(2,7,5) 114.476 estimate D2E/DX2 ! ! A17 A(2,7,8) 121.4455 estimate D2E/DX2 ! ! A18 A(5,7,8) 124.0712 estimate D2E/DX2 ! ! A19 A(1,9,10) 108.7121 estimate D2E/DX2 ! ! A20 A(1,9,11) 109.8502 estimate D2E/DX2 ! ! A21 A(1,9,12) 109.5106 estimate D2E/DX2 ! ! A22 A(10,9,11) 106.5661 estimate D2E/DX2 ! ! A23 A(10,9,12) 110.8405 estimate D2E/DX2 ! ! A24 A(11,9,12) 111.2928 estimate D2E/DX2 ! ! A25 A(2,12,9) 109.51 estimate D2E/DX2 ! ! A26 A(2,12,13) 109.8555 estimate D2E/DX2 ! ! A27 A(2,12,14) 108.7074 estimate D2E/DX2 ! ! A28 A(9,12,13) 111.2974 estimate D2E/DX2 ! ! A29 A(9,12,14) 110.8371 estimate D2E/DX2 ! ! A30 A(13,12,14) 106.5649 estimate D2E/DX2 ! ! A31 A(20,15,21) 111.3852 estimate D2E/DX2 ! ! A32 A(2,16,17) 109.042 estimate D2E/DX2 ! ! A33 A(2,16,18) 109.7219 estimate D2E/DX2 ! ! A34 A(2,16,20) 113.1333 estimate D2E/DX2 ! ! A35 A(17,16,18) 112.7199 estimate D2E/DX2 ! ! A36 A(17,16,20) 107.7219 estimate D2E/DX2 ! ! A37 A(18,16,20) 104.4986 estimate D2E/DX2 ! ! A38 A(1,18,16) 109.7191 estimate D2E/DX2 ! ! A39 A(1,18,19) 109.0386 estimate D2E/DX2 ! ! A40 A(1,18,21) 113.13 estimate D2E/DX2 ! ! A41 A(16,18,19) 112.7251 estimate D2E/DX2 ! ! A42 A(16,18,21) 104.4996 estimate D2E/DX2 ! ! A43 A(19,18,21) 107.7255 estimate D2E/DX2 ! ! A44 A(15,20,16) 109.8081 estimate D2E/DX2 ! ! A45 A(15,20,22) 121.3319 estimate D2E/DX2 ! ! A46 A(16,20,22) 128.8571 estimate D2E/DX2 ! ! A47 A(15,21,18) 109.8078 estimate D2E/DX2 ! ! A48 A(15,21,23) 121.3325 estimate D2E/DX2 ! ! A49 A(18,21,23) 128.8568 estimate D2E/DX2 ! ! D1 D(3,1,5,6) 1.8002 estimate D2E/DX2 ! ! D2 D(3,1,5,7) -179.135 estimate D2E/DX2 ! ! D3 D(9,1,5,6) -121.0722 estimate D2E/DX2 ! ! D4 D(9,1,5,7) 57.9926 estimate D2E/DX2 ! ! D5 D(18,1,5,6) 122.3713 estimate D2E/DX2 ! ! D6 D(18,1,5,7) -58.5639 estimate D2E/DX2 ! ! D7 D(3,1,9,10) -57.9602 estimate D2E/DX2 ! ! D8 D(3,1,9,11) 58.2925 estimate D2E/DX2 ! ! D9 D(3,1,9,12) -179.1933 estimate D2E/DX2 ! ! D10 D(5,1,9,10) 66.2892 estimate D2E/DX2 ! ! D11 D(5,1,9,11) -177.4582 estimate D2E/DX2 ! ! D12 D(5,1,9,12) -54.9439 estimate D2E/DX2 ! ! D13 D(18,1,9,10) -178.6729 estimate D2E/DX2 ! ! D14 D(18,1,9,11) -62.4203 estimate D2E/DX2 ! ! D15 D(18,1,9,12) 60.094 estimate D2E/DX2 ! ! D16 D(3,1,18,16) 178.3648 estimate D2E/DX2 ! ! D17 D(3,1,18,19) 54.4604 estimate D2E/DX2 ! ! D18 D(3,1,18,21) -65.383 estimate D2E/DX2 ! ! D19 D(5,1,18,16) 55.6003 estimate D2E/DX2 ! ! D20 D(5,1,18,19) -68.3041 estimate D2E/DX2 ! ! D21 D(5,1,18,21) 171.8525 estimate D2E/DX2 ! ! D22 D(9,1,18,16) -60.1931 estimate D2E/DX2 ! ! D23 D(9,1,18,19) 175.9025 estimate D2E/DX2 ! ! D24 D(9,1,18,21) 56.0591 estimate D2E/DX2 ! ! D25 D(4,2,7,5) 179.1422 estimate D2E/DX2 ! ! D26 D(4,2,7,8) -1.8024 estimate D2E/DX2 ! ! D27 D(12,2,7,5) -57.9929 estimate D2E/DX2 ! ! D28 D(12,2,7,8) 121.0625 estimate D2E/DX2 ! ! D29 D(16,2,7,5) 58.5663 estimate D2E/DX2 ! ! D30 D(16,2,7,8) -122.3783 estimate D2E/DX2 ! ! D31 D(4,2,12,9) 179.224 estimate D2E/DX2 ! ! D32 D(4,2,12,13) -58.2531 estimate D2E/DX2 ! ! D33 D(4,2,12,14) 57.9984 estimate D2E/DX2 ! ! D34 D(7,2,12,9) 54.9835 estimate D2E/DX2 ! ! D35 D(7,2,12,13) 177.5065 estimate D2E/DX2 ! ! D36 D(7,2,12,14) -66.2421 estimate D2E/DX2 ! ! D37 D(16,2,12,9) -60.0628 estimate D2E/DX2 ! ! D38 D(16,2,12,13) 62.4602 estimate D2E/DX2 ! ! D39 D(16,2,12,14) 178.7116 estimate D2E/DX2 ! ! D40 D(4,2,16,17) -54.4298 estimate D2E/DX2 ! ! D41 D(4,2,16,18) -178.3318 estimate D2E/DX2 ! ! D42 D(4,2,16,20) 65.4134 estimate D2E/DX2 ! ! D43 D(7,2,16,17) 68.338 estimate D2E/DX2 ! ! D44 D(7,2,16,18) -55.5639 estimate D2E/DX2 ! ! D45 D(7,2,16,20) -171.8187 estimate D2E/DX2 ! ! D46 D(12,2,16,17) -175.8734 estimate D2E/DX2 ! ! D47 D(12,2,16,18) 60.2246 estimate D2E/DX2 ! ! D48 D(12,2,16,20) -56.0301 estimate D2E/DX2 ! ! D49 D(1,5,7,2) -0.0063 estimate D2E/DX2 ! ! D50 D(1,5,7,8) -179.0335 estimate D2E/DX2 ! ! D51 D(6,5,7,2) 179.0305 estimate D2E/DX2 ! ! D52 D(6,5,7,8) 0.0034 estimate D2E/DX2 ! ! D53 D(1,9,12,2) -0.0272 estimate D2E/DX2 ! ! D54 D(1,9,12,13) -121.6869 estimate D2E/DX2 ! ! D55 D(1,9,12,14) 119.9027 estimate D2E/DX2 ! ! D56 D(10,9,12,2) -119.9654 estimate D2E/DX2 ! ! D57 D(10,9,12,13) 118.3748 estimate D2E/DX2 ! ! D58 D(10,9,12,14) -0.0356 estimate D2E/DX2 ! ! D59 D(11,9,12,2) 121.6234 estimate D2E/DX2 ! ! D60 D(11,9,12,13) -0.0364 estimate D2E/DX2 ! ! D61 D(11,9,12,14) -118.4468 estimate D2E/DX2 ! ! D62 D(21,15,20,16) 0.2696 estimate D2E/DX2 ! ! D63 D(21,15,20,22) 179.7018 estimate D2E/DX2 ! ! D64 D(20,15,21,18) -0.2842 estimate D2E/DX2 ! ! D65 D(20,15,21,23) -179.7126 estimate D2E/DX2 ! ! D66 D(2,16,18,1) -0.0259 estimate D2E/DX2 ! ! D67 D(2,16,18,19) 121.6969 estimate D2E/DX2 ! ! D68 D(2,16,18,21) -121.6074 estimate D2E/DX2 ! ! D69 D(17,16,18,1) -121.7515 estimate D2E/DX2 ! ! D70 D(17,16,18,19) -0.0287 estimate D2E/DX2 ! ! D71 D(17,16,18,21) 116.6671 estimate D2E/DX2 ! ! D72 D(20,16,18,1) 121.5604 estimate D2E/DX2 ! ! D73 D(20,16,18,19) -116.7169 estimate D2E/DX2 ! ! D74 D(20,16,18,21) -0.0211 estimate D2E/DX2 ! ! D75 D(2,16,20,15) 119.1652 estimate D2E/DX2 ! ! D76 D(2,16,20,22) -60.2119 estimate D2E/DX2 ! ! D77 D(17,16,20,15) -120.2384 estimate D2E/DX2 ! ! D78 D(17,16,20,22) 60.3845 estimate D2E/DX2 ! ! D79 D(18,16,20,15) -0.143 estimate D2E/DX2 ! ! D80 D(18,16,20,22) -179.5201 estimate D2E/DX2 ! ! D81 D(1,18,21,15) -119.1243 estimate D2E/DX2 ! ! D82 D(1,18,21,23) 60.2487 estimate D2E/DX2 ! ! D83 D(16,18,21,15) 0.1794 estimate D2E/DX2 ! ! D84 D(16,18,21,23) 179.5524 estimate D2E/DX2 ! ! D85 D(19,18,21,15) 120.2831 estimate D2E/DX2 ! ! D86 D(19,18,21,23) -60.3439 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.116817 -1.297348 -0.038207 2 6 0 -1.117612 1.296867 -0.039490 3 1 0 -1.131967 -2.389655 -0.062944 4 1 0 -1.133458 2.389142 -0.065327 5 6 0 -2.335758 -0.670396 -0.683151 6 1 0 -3.138171 -1.279564 -1.090187 7 6 0 -2.336136 0.668540 -0.683885 8 1 0 -3.138919 1.276812 -1.091542 9 6 0 -1.037120 -0.777101 1.425533 10 1 0 -1.893755 -1.166548 1.983572 11 1 0 -0.139525 -1.174406 1.913417 12 6 0 -1.038012 0.778119 1.424793 13 1 0 -0.141214 1.176998 1.912852 14 1 0 -1.895461 1.167052 1.981943 15 8 0 2.151841 0.000437 0.162395 16 6 0 0.123422 0.769700 -0.828682 17 1 0 0.110404 1.192117 -1.838163 18 6 0 0.123736 -0.770122 -0.828288 19 1 0 0.110385 -1.193149 -1.837503 20 6 0 1.447110 1.150845 -0.184446 21 6 0 1.447803 -1.150423 -0.184352 22 8 0 1.887615 2.241983 0.038483 23 8 0 1.889041 -2.241281 0.038489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.594215 0.000000 3 H 1.092693 3.686625 0.000000 4 H 3.686627 1.092696 4.778799 0.000000 5 C 1.514872 2.401729 2.188521 3.344847 0.000000 6 H 2.278783 3.438695 2.512447 4.304489 1.086569 7 C 2.401740 1.514874 3.344869 2.188498 1.338936 8 H 3.438707 2.278793 4.304516 2.512423 2.145570 9 C 1.555488 2.540495 2.196564 3.501006 2.478789 10 H 2.169868 3.280790 2.502906 4.173604 2.748262 11 H 2.186103 3.298134 2.523444 4.195498 3.437969 12 C 2.540500 1.555493 3.500998 2.196580 2.868060 13 H 3.298609 2.186174 4.195995 2.523298 3.868865 14 H 3.280328 2.169813 4.173086 2.503092 3.266925 15 O 3.522586 3.522898 4.067765 4.068287 4.615572 16 C 2.536874 1.562336 3.484808 2.187475 2.853528 17 H 3.308073 2.180418 4.186165 2.474471 3.284313 18 C 1.562423 2.536847 2.187562 3.484766 2.465789 19 H 2.180447 3.307720 2.474697 4.185757 2.754889 20 C 3.548064 2.572962 4.381956 2.864768 4.227968 21 C 2.572980 3.548460 2.864551 4.382419 3.846370 22 O 4.643205 3.151304 5.529940 3.026436 5.180693 23 O 3.151520 4.643763 3.026350 5.530561 4.564797 6 7 8 9 10 6 H 0.000000 7 C 2.145566 0.000000 8 H 2.556377 1.086572 0.000000 9 C 3.315982 2.868269 3.869339 0.000000 10 H 3.318032 3.267808 4.120287 1.094029 0.000000 11 H 4.245536 3.868789 4.902511 1.096156 1.755651 12 C 3.869090 2.478641 3.315788 1.555221 2.196875 13 H 4.902520 3.437914 4.245301 2.204230 2.927219 14 H 4.119253 2.747608 3.317310 2.196832 2.333600 15 O 5.584944 4.615679 5.585126 3.517038 4.587525 16 C 3.860811 2.465892 3.311967 2.970006 3.965707 17 H 4.149929 2.755367 3.335073 3.980747 4.917887 18 C 3.311821 2.853344 3.860590 2.535220 3.483386 19 H 3.334527 3.283624 4.149114 3.483858 4.314846 20 C 5.268022 3.846428 4.676574 3.532762 4.607818 21 C 4.676364 4.228044 5.268063 2.984282 3.983236 22 O 6.239689 4.564824 5.241618 4.426381 5.449790 23 O 5.241343 5.180831 6.239738 3.553890 4.387249 11 12 13 14 15 11 H 0.000000 12 C 2.204175 0.000000 13 H 2.351405 1.096153 0.000000 14 H 2.927530 1.094030 1.755635 0.000000 15 O 3.113951 3.517613 3.115526 4.588289 0.000000 16 C 3.371616 2.535182 2.784229 3.483301 2.385054 17 H 4.442662 3.483840 3.759475 4.314781 3.096740 18 C 2.783827 2.970368 3.372732 3.965752 2.385042 19 H 3.759282 3.980866 4.443654 4.917533 3.097060 20 C 3.510731 2.984025 2.630991 3.983250 1.392977 21 C 2.630745 3.533822 3.512852 4.608789 1.392975 22 O 4.392765 3.553034 2.960338 4.386819 2.260464 23 O 2.961192 4.427896 4.395431 5.451257 2.260468 16 17 18 19 20 16 C 0.000000 17 H 1.094376 0.000000 18 C 1.539823 2.206900 0.000000 19 H 2.206959 2.385266 1.094370 0.000000 20 C 1.520677 2.126797 2.419910 3.164449 0.000000 21 C 2.419921 3.164051 1.520670 2.126834 2.301268 22 O 2.456006 2.789714 3.596573 4.298605 1.197632 23 O 3.596583 4.298092 2.455996 2.789542 3.428050 21 22 23 21 C 0.000000 22 O 3.428047 0.000000 23 O 1.197631 4.483264 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 -1.116817 -1.297348 -0.038207 2 6 0 -1.117612 1.296867 -0.039490 3 1 0 -1.131967 -2.389655 -0.062944 4 1 0 -1.133458 2.389142 -0.065327 5 6 0 -2.335758 -0.670396 -0.683151 6 1 0 -3.138171 -1.279564 -1.090187 7 6 0 -2.336136 0.668540 -0.683885 8 1 0 -3.138919 1.276812 -1.091542 9 6 0 -1.037120 -0.777101 1.425533 10 1 0 -1.893755 -1.166547 1.983572 11 1 0 -0.139525 -1.174406 1.913417 12 6 0 -1.038012 0.778119 1.424793 13 1 0 -0.141214 1.176998 1.912852 14 1 0 -1.895461 1.167052 1.981943 15 8 0 2.151841 0.000437 0.162395 16 6 0 0.123422 0.769700 -0.828682 17 1 0 0.110404 1.192117 -1.838163 18 6 0 0.123736 -0.770122 -0.828288 19 1 0 0.110385 -1.193149 -1.837503 20 6 0 1.447110 1.150845 -0.184446 21 6 0 1.447803 -1.150423 -0.184352 22 8 0 1.887615 2.241983 0.038483 23 8 0 1.889041 -2.241281 0.038489 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2703090 0.9078405 0.6738103 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 832.4948389594 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.50D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.755785015 A.U. after 14 cycles NFock= 14 Conv=0.97D-08 -V/T= 2.0091 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.22044 -19.16120 -19.16120 -10.33626 -10.33624 Alpha occ. eigenvalues -- -10.22815 -10.22795 -10.21947 -10.21944 -10.20129 Alpha occ. eigenvalues -- -10.20079 -10.20061 -10.20044 -1.13837 -1.07386 Alpha occ. eigenvalues -- -1.03467 -0.89384 -0.79622 -0.78104 -0.75887 Alpha occ. eigenvalues -- -0.68886 -0.63766 -0.63502 -0.60872 -0.56763 Alpha occ. eigenvalues -- -0.54156 -0.51261 -0.51215 -0.48320 -0.46842 Alpha occ. eigenvalues -- -0.46030 -0.43994 -0.43846 -0.42616 -0.42172 Alpha occ. eigenvalues -- -0.40777 -0.40618 -0.40229 -0.37925 -0.37765 Alpha occ. eigenvalues -- -0.33378 -0.33009 -0.32983 -0.32220 -0.30397 Alpha occ. eigenvalues -- -0.27703 -0.26431 Alpha virt. eigenvalues -- -0.03118 -0.00781 0.00141 0.06853 0.09692 Alpha virt. eigenvalues -- 0.10859 0.12219 0.12633 0.14252 0.14454 Alpha virt. eigenvalues -- 0.15698 0.16548 0.17182 0.17859 0.18642 Alpha virt. eigenvalues -- 0.18916 0.20844 0.21278 0.22506 0.24735 Alpha virt. eigenvalues -- 0.25024 0.27236 0.33498 0.33958 0.34178 Alpha virt. eigenvalues -- 0.36546 0.39371 0.41772 0.45290 0.47247 Alpha virt. eigenvalues -- 0.49938 0.52029 0.53934 0.55497 0.57756 Alpha virt. eigenvalues -- 0.58047 0.59498 0.59963 0.61231 0.62185 Alpha virt. eigenvalues -- 0.62474 0.62554 0.63942 0.66098 0.67596 Alpha virt. eigenvalues -- 0.70111 0.70125 0.70214 0.74745 0.75657 Alpha virt. eigenvalues -- 0.77319 0.79176 0.80723 0.81532 0.82984 Alpha virt. eigenvalues -- 0.83148 0.83519 0.84017 0.85500 0.85852 Alpha virt. eigenvalues -- 0.85970 0.87632 0.89154 0.90609 0.94625 Alpha virt. eigenvalues -- 0.94744 0.97321 0.98009 1.00619 1.01367 Alpha virt. eigenvalues -- 1.02147 1.06490 1.07400 1.07656 1.11025 Alpha virt. eigenvalues -- 1.12709 1.17579 1.19688 1.22366 1.24038 Alpha virt. eigenvalues -- 1.28438 1.33073 1.36380 1.39458 1.39556 Alpha virt. eigenvalues -- 1.45521 1.48303 1.52889 1.56831 1.60501 Alpha virt. eigenvalues -- 1.60820 1.62738 1.66318 1.67757 1.68138 Alpha virt. eigenvalues -- 1.70430 1.71802 1.72570 1.72905 1.76189 Alpha virt. eigenvalues -- 1.76469 1.77685 1.78937 1.80604 1.84441 Alpha virt. eigenvalues -- 1.85327 1.86650 1.88111 1.89126 1.89902 Alpha virt. eigenvalues -- 1.95069 1.97356 1.98933 1.99873 2.00300 Alpha virt. eigenvalues -- 2.02235 2.04289 2.05540 2.05636 2.11075 Alpha virt. eigenvalues -- 2.14030 2.16962 2.20929 2.22363 2.24403 Alpha virt. eigenvalues -- 2.26601 2.31789 2.33417 2.34493 2.38657 Alpha virt. eigenvalues -- 2.41834 2.44120 2.44563 2.45640 2.49780 Alpha virt. eigenvalues -- 2.53183 2.58689 2.60775 2.61393 2.64838 Alpha virt. eigenvalues -- 2.65902 2.69557 2.71392 2.73220 2.73639 Alpha virt. eigenvalues -- 2.74198 2.80628 2.81079 2.84850 2.88760 Alpha virt. eigenvalues -- 2.95486 2.98668 3.00507 3.13792 3.22299 Alpha virt. eigenvalues -- 4.04354 4.11574 4.12407 4.23884 4.25435 Alpha virt. eigenvalues -- 4.34737 4.41126 4.43040 4.52492 4.59059 Alpha virt. eigenvalues -- 4.63941 4.87448 4.97910 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.932454 -0.002651 0.371794 -0.000119 0.382221 -0.045120 2 C -0.002651 4.932427 -0.000119 0.371788 -0.045178 0.005427 3 H 0.371794 -0.000119 0.582209 -0.000001 -0.032793 -0.005359 4 H -0.000119 0.371788 -0.000001 0.582221 0.006236 -0.000122 5 C 0.382221 -0.045178 -0.032793 0.006236 4.941878 0.369377 6 H -0.045120 0.005427 -0.005359 -0.000122 0.369377 0.579969 7 C -0.045176 0.382224 0.006236 -0.032796 0.663000 -0.045124 8 H 0.005426 -0.045119 -0.000122 -0.005359 -0.045123 -0.006440 9 C 0.373497 -0.039974 -0.037229 0.005094 -0.036240 0.003506 10 H -0.030646 0.001436 -0.002654 -0.000138 -0.003978 0.000542 11 H -0.031883 0.001192 -0.001345 -0.000129 0.004612 -0.000169 12 C -0.039967 0.373535 0.005093 -0.037222 -0.031626 -0.000171 13 H 0.001199 -0.031864 -0.000129 -0.001349 0.000994 0.000018 14 H 0.001429 -0.030661 -0.000138 -0.002649 0.001936 -0.000011 15 O 0.000151 0.000159 0.000087 0.000087 -0.000119 0.000000 16 C -0.036469 0.341950 0.005691 -0.040440 -0.027317 0.000050 17 H 0.002398 -0.024704 -0.000129 -0.003495 0.000374 -0.000009 18 C 0.341969 -0.036472 -0.040447 0.005691 -0.038506 0.003107 19 H -0.024719 0.002396 -0.003491 -0.000129 -0.003656 0.000681 20 C 0.000229 -0.024728 -0.000080 -0.002354 0.000898 0.000012 21 C -0.024707 0.000235 -0.002354 -0.000080 0.003906 -0.000113 22 O -0.000012 0.002081 0.000001 0.003696 -0.000008 0.000000 23 O 0.002073 -0.000012 0.003698 0.000001 0.000079 0.000001 7 8 9 10 11 12 1 C -0.045176 0.005426 0.373497 -0.030646 -0.031883 -0.039967 2 C 0.382224 -0.045119 -0.039974 0.001436 0.001192 0.373535 3 H 0.006236 -0.000122 -0.037229 -0.002654 -0.001345 0.005093 4 H -0.032796 -0.005359 0.005094 -0.000138 -0.000129 -0.037222 5 C 0.663000 -0.045123 -0.036240 -0.003978 0.004612 -0.031626 6 H -0.045124 -0.006440 0.003506 0.000542 -0.000169 -0.000171 7 C 4.941883 0.369379 -0.031631 0.001933 0.000994 -0.036258 8 H 0.369379 0.579964 -0.000171 -0.000011 0.000018 0.003506 9 C -0.031631 -0.000171 5.102869 0.371882 0.364666 0.344810 10 H 0.001933 -0.000011 0.371882 0.569798 -0.032903 -0.029371 11 H 0.000994 0.000018 0.364666 -0.032903 0.566035 -0.032671 12 C -0.036258 0.003506 0.344810 -0.029371 -0.032671 5.102855 13 H 0.004613 -0.000169 -0.032665 0.003829 -0.007220 0.364657 14 H -0.003977 0.000544 -0.029374 -0.010138 0.003833 0.371875 15 O -0.000119 0.000000 0.001008 0.000015 -0.000540 0.001003 16 C -0.038493 0.003107 -0.022908 0.000128 0.001817 -0.039360 17 H -0.003655 0.000680 0.000051 0.000012 -0.000015 0.004892 18 C -0.027308 0.000050 -0.039356 0.005467 -0.010599 -0.022908 19 H 0.000373 -0.000010 0.004893 -0.000150 0.000082 0.000050 20 C 0.003905 -0.000113 0.001740 -0.000042 -0.000549 -0.006734 21 C 0.000898 0.000012 -0.006733 0.000107 0.009867 0.001737 22 O 0.000079 0.000001 0.000036 -0.000001 -0.000002 -0.002642 23 O -0.000008 0.000000 -0.002635 -0.000007 0.001704 0.000037 13 14 15 16 17 18 1 C 0.001199 0.001429 0.000151 -0.036469 0.002398 0.341969 2 C -0.031864 -0.030661 0.000159 0.341950 -0.024704 -0.036472 3 H -0.000129 -0.000138 0.000087 0.005691 -0.000129 -0.040447 4 H -0.001349 -0.002649 0.000087 -0.040440 -0.003495 0.005691 5 C 0.000994 0.001936 -0.000119 -0.027317 0.000374 -0.038506 6 H 0.000018 -0.000011 0.000000 0.000050 -0.000009 0.003107 7 C 0.004613 -0.003977 -0.000119 -0.038493 -0.003655 -0.027308 8 H -0.000169 0.000544 0.000000 0.003107 0.000680 0.000050 9 C -0.032665 -0.029374 0.001008 -0.022908 0.000051 -0.039356 10 H 0.003829 -0.010138 0.000015 0.000128 0.000012 0.005467 11 H -0.007220 0.003833 -0.000540 0.001817 -0.000015 -0.010599 12 C 0.364657 0.371875 0.001003 -0.039360 0.004892 -0.022908 13 H 0.565997 -0.032902 -0.000543 -0.010593 0.000081 0.001813 14 H -0.032902 0.569830 0.000015 0.005469 -0.000150 0.000128 15 O -0.000543 0.000015 8.336700 -0.091159 0.001872 -0.091151 16 C -0.010593 0.005469 -0.091159 5.427616 0.356986 0.242206 17 H 0.000081 -0.000150 0.001872 0.356986 0.539830 -0.028819 18 C 0.001813 0.000128 -0.091151 0.242206 -0.028819 5.427613 19 H -0.000015 0.000012 0.001873 -0.028813 -0.006643 0.356990 20 C 0.009863 0.000107 0.208905 0.281840 -0.028562 -0.040000 21 C -0.000547 -0.000042 0.208856 -0.040002 0.003701 0.281828 22 O 0.001713 -0.000007 -0.064896 -0.075051 -0.000878 0.003330 23 O -0.000002 -0.000001 -0.064894 0.003331 -0.000037 -0.075043 19 20 21 22 23 1 C -0.024719 0.000229 -0.024707 -0.000012 0.002073 2 C 0.002396 -0.024728 0.000235 0.002081 -0.000012 3 H -0.003491 -0.000080 -0.002354 0.000001 0.003698 4 H -0.000129 -0.002354 -0.000080 0.003696 0.000001 5 C -0.003656 0.000898 0.003906 -0.000008 0.000079 6 H 0.000681 0.000012 -0.000113 0.000000 0.000001 7 C 0.000373 0.003905 0.000898 0.000079 -0.000008 8 H -0.000010 -0.000113 0.000012 0.000001 0.000000 9 C 0.004893 0.001740 -0.006733 0.000036 -0.002635 10 H -0.000150 -0.000042 0.000107 -0.000001 -0.000007 11 H 0.000082 -0.000549 0.009867 -0.000002 0.001704 12 C 0.000050 -0.006734 0.001737 -0.002642 0.000037 13 H -0.000015 0.009863 -0.000547 0.001713 -0.000002 14 H 0.000012 0.000107 -0.000042 -0.000007 -0.000001 15 O 0.001873 0.208905 0.208856 -0.064896 -0.064894 16 C -0.028813 0.281840 -0.040002 -0.075051 0.003331 17 H -0.006643 -0.028562 0.003701 -0.000878 -0.000037 18 C 0.356990 -0.040000 0.281828 0.003330 -0.075043 19 H 0.539845 0.003703 -0.028562 -0.000037 -0.000876 20 C 0.003703 4.385802 -0.015381 0.598651 -0.000010 21 C -0.028562 -0.015381 4.385815 -0.000009 0.598688 22 O -0.000037 0.598651 -0.000009 7.969996 -0.000031 23 O -0.000876 -0.000010 0.598688 -0.000031 7.969953 Mulliken charges: 1 1 C -0.133372 2 C -0.133367 3 H 0.151581 4 H 0.151571 5 C -0.110968 6 H 0.139950 7 C -0.110973 8 H 0.139952 9 C -0.295137 10 H 0.154887 11 H 0.163205 12 C -0.295121 13 H 0.163222 14 H 0.154873 15 O -0.447313 16 C -0.219586 17 H 0.186219 18 C -0.219583 19 H 0.186202 20 C 0.622900 21 C 0.622880 22 O -0.436013 23 O -0.436008 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018208 2 C 0.018203 5 C 0.028982 7 C 0.028979 9 C 0.022954 12 C 0.022974 15 O -0.447313 16 C -0.033367 18 C -0.033381 20 C 0.622900 21 C 0.622880 22 O -0.436013 23 O -0.436008 Electronic spatial extent (au): = 1833.5232 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.5508 Y= -0.0011 Z= -1.3876 Tot= 4.7577 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.1547 YY= -82.5526 ZZ= -70.1463 XY= 0.0021 XZ= -2.0213 YZ= -0.0020 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.2035 YY= -4.6014 ZZ= 7.8049 XY= 0.0021 XZ= -2.0213 YZ= -0.0020 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.1325 YYY= -0.0181 ZZZ= -0.2711 XYY= -25.4698 XXY= 0.0138 XXZ= -7.5268 XZZ= 8.7889 YZZ= 0.0039 YYZ= -3.3382 XYZ= 0.0019 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1201.0559 YYYY= -841.2084 ZZZZ= -365.7352 XXXY= 0.0350 XXXZ= 5.3920 YYYX= 0.0084 YYYZ= -0.0035 ZZZX= -5.7819 ZZZY= -0.0073 XXYY= -360.7755 XXZZ= -248.0154 YYZZ= -182.7282 XXYZ= -0.0053 YYXZ= 0.5458 ZZXY= -0.0039 N-N= 8.324948389594D+02 E-N=-3.092263105347D+03 KE= 6.072040865342D+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 -0.000016769 0.000052519 0.000038873 2 6 -0.000041338 -0.000026751 0.000064935 3 1 -0.000004081 0.000000170 -0.000016961 4 1 -0.000005839 -0.000001028 -0.000010194 5 6 -0.000021778 0.000031473 0.000015853 6 1 0.000018569 -0.000013678 -0.000012790 7 6 -0.000015335 -0.000037289 0.000011597 8 1 0.000021469 0.000012584 -0.000013377 9 6 0.000010223 -0.000044056 -0.000077605 10 1 0.000007662 0.000003768 0.000007630 11 1 -0.000036610 0.000011577 0.000044234 12 6 -0.000000838 0.000049168 -0.000067396 13 1 -0.000030151 -0.000018449 0.000038396 14 1 0.000007744 -0.000001401 0.000007640 15 8 0.000012444 0.000002277 -0.000000169 16 6 0.000000224 -0.000016977 0.000037691 17 1 0.000006657 0.000026362 -0.000000755 18 6 -0.000007448 -0.000005520 0.000060234 19 1 0.000008325 -0.000025351 0.000000558 20 6 0.000050150 0.000000196 -0.000034119 21 6 0.000042296 0.000000845 -0.000033812 22 8 -0.000003837 -0.000011222 -0.000031218 23 8 -0.000001739 0.000010779 -0.000029244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077605 RMS 0.000027917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074214 RMS 0.000022271 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00333 0.00531 0.00721 0.00782 0.01166 Eigenvalues --- 0.01198 0.01647 0.01868 0.01928 0.02790 Eigenvalues --- 0.03063 0.03476 0.04122 0.04390 0.04445 Eigenvalues --- 0.04897 0.04944 0.05122 0.05137 0.05423 Eigenvalues --- 0.05646 0.06357 0.07552 0.07759 0.07773 Eigenvalues --- 0.07858 0.08259 0.08710 0.09270 0.10518 Eigenvalues --- 0.12066 0.15745 0.15998 0.16006 0.19093 Eigenvalues --- 0.21822 0.23194 0.24027 0.24998 0.24999 Eigenvalues --- 0.25484 0.25573 0.26810 0.27194 0.27997 Eigenvalues --- 0.29134 0.30141 0.30242 0.34111 0.34111 Eigenvalues --- 0.34312 0.34312 0.34351 0.34351 0.34503 Eigenvalues --- 0.34503 0.35212 0.35212 0.43013 0.45477 Eigenvalues --- 0.51539 1.06022 1.06022 RFO step: Lambda=-1.10739967D-06 EMin= 3.32885743D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00109789 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06489 0.00000 0.00000 0.00000 0.00000 2.06489 R2 2.86269 -0.00001 0.00000 0.00001 0.00001 2.86271 R3 2.93945 -0.00003 0.00000 -0.00014 -0.00014 2.93931 R4 2.95255 0.00003 0.00000 0.00010 0.00010 2.95266 R5 2.06490 0.00000 0.00000 0.00000 0.00000 2.06489 R6 2.86270 -0.00001 0.00000 0.00002 0.00002 2.86271 R7 2.93946 -0.00003 0.00000 -0.00012 -0.00012 2.93934 R8 2.95239 0.00006 0.00000 0.00022 0.00022 2.95260 R9 2.05332 0.00000 0.00000 0.00000 0.00000 2.05331 R10 2.53022 -0.00005 0.00000 -0.00001 -0.00001 2.53021 R11 2.05332 0.00000 0.00000 -0.00001 -0.00001 2.05331 R12 2.06742 0.00000 0.00000 -0.00001 -0.00001 2.06741 R13 2.07144 -0.00001 0.00000 -0.00004 -0.00004 2.07139 R14 2.93894 0.00002 0.00000 -0.00001 -0.00001 2.93893 R15 2.07143 -0.00001 0.00000 -0.00004 -0.00004 2.07139 R16 2.06742 0.00000 0.00000 -0.00001 -0.00001 2.06741 R17 2.63234 -0.00001 0.00000 0.00002 0.00002 2.63237 R18 2.63234 -0.00001 0.00000 0.00003 0.00003 2.63237 R19 2.06807 0.00001 0.00000 0.00003 0.00003 2.06810 R20 2.90984 0.00002 0.00000 -0.00008 -0.00008 2.90976 R21 2.87366 0.00002 0.00000 0.00004 0.00004 2.87370 R22 2.06806 0.00001 0.00000 0.00003 0.00003 2.06809 R23 2.87365 0.00002 0.00000 0.00003 0.00003 2.87368 R24 2.26320 -0.00002 0.00000 -0.00002 -0.00002 2.26318 R25 2.26320 -0.00002 0.00000 -0.00001 -0.00001 2.26318 A1 1.97461 0.00000 0.00000 -0.00014 -0.00014 1.97446 A2 1.93516 0.00000 0.00000 0.00012 0.00012 1.93528 A3 1.91440 -0.00002 0.00000 -0.00009 -0.00009 1.91431 A4 1.87909 -0.00002 0.00000 -0.00017 -0.00017 1.87892 A5 1.85870 -0.00001 0.00000 -0.00023 -0.00023 1.85847 A6 1.89896 0.00006 0.00000 0.00054 0.00054 1.89951 A7 1.97457 0.00000 0.00000 -0.00011 -0.00011 1.97446 A8 1.93517 0.00000 0.00000 0.00010 0.00010 1.93527 A9 1.91438 -0.00001 0.00000 -0.00004 -0.00004 1.91435 A10 1.87892 -0.00002 0.00000 -0.00010 -0.00010 1.87882 A11 1.85889 -0.00002 0.00000 -0.00038 -0.00038 1.85851 A12 1.89899 0.00006 0.00000 0.00054 0.00054 1.89954 A13 2.11961 -0.00002 0.00000 -0.00009 -0.00009 2.11953 A14 1.99800 0.00000 0.00000 -0.00004 -0.00004 1.99796 A15 2.16545 0.00002 0.00000 0.00013 0.00013 2.16558 A16 1.99798 0.00001 0.00000 -0.00002 -0.00002 1.99796 A17 2.11962 -0.00002 0.00000 -0.00010 -0.00010 2.11953 A18 2.16545 0.00002 0.00000 0.00013 0.00013 2.16558 A19 1.89738 0.00000 0.00000 -0.00009 -0.00009 1.89730 A20 1.91725 0.00004 0.00000 0.00054 0.00054 1.91778 A21 1.91132 0.00000 0.00000 -0.00001 -0.00001 1.91131 A22 1.85993 -0.00001 0.00000 -0.00027 -0.00027 1.85966 A23 1.93453 0.00000 0.00000 -0.00020 -0.00020 1.93433 A24 1.94243 -0.00002 0.00000 0.00003 0.00003 1.94245 A25 1.91131 -0.00001 0.00000 -0.00001 -0.00001 1.91130 A26 1.91734 0.00004 0.00000 0.00051 0.00051 1.91785 A27 1.89730 0.00000 0.00000 -0.00008 -0.00008 1.89722 A28 1.94251 -0.00002 0.00000 -0.00004 -0.00004 1.94247 A29 1.93447 0.00001 0.00000 -0.00015 -0.00015 1.93432 A30 1.85991 -0.00001 0.00000 -0.00022 -0.00022 1.85969 A31 1.94404 -0.00002 0.00000 -0.00003 -0.00003 1.94401 A32 1.90314 -0.00002 0.00000 -0.00031 -0.00031 1.90283 A33 1.91501 -0.00002 0.00000 -0.00002 -0.00002 1.91498 A34 1.97455 0.00007 0.00000 0.00085 0.00085 1.97540 A35 1.96733 0.00002 0.00000 -0.00005 -0.00005 1.96728 A36 1.88010 -0.00004 0.00000 -0.00044 -0.00044 1.87966 A37 1.82384 -0.00001 0.00000 0.00001 0.00001 1.82386 A38 1.91496 -0.00002 0.00000 -0.00004 -0.00004 1.91492 A39 1.90308 -0.00003 0.00000 -0.00033 -0.00033 1.90275 A40 1.97449 0.00007 0.00000 0.00088 0.00088 1.97537 A41 1.96742 0.00002 0.00000 -0.00006 -0.00006 1.96737 A42 1.82386 -0.00001 0.00000 0.00001 0.00001 1.82387 A43 1.88016 -0.00004 0.00000 -0.00043 -0.00043 1.87973 A44 1.91651 0.00002 0.00000 0.00000 0.00000 1.91652 A45 2.11764 0.00000 0.00000 0.00006 0.00005 2.11770 A46 2.24898 -0.00002 0.00000 -0.00004 -0.00004 2.24894 A47 1.91651 0.00002 0.00000 0.00001 0.00001 1.91651 A48 2.11765 0.00000 0.00000 0.00005 0.00004 2.11770 A49 2.24898 -0.00002 0.00000 -0.00003 -0.00003 2.24894 D1 0.03142 0.00000 0.00000 -0.00067 -0.00067 0.03075 D2 -3.12650 0.00001 0.00000 0.00003 0.00003 -3.12646 D3 -2.11311 0.00001 0.00000 -0.00060 -0.00060 -2.11371 D4 1.01216 0.00002 0.00000 0.00010 0.00010 1.01226 D5 2.13578 -0.00004 0.00000 -0.00103 -0.00103 2.13476 D6 -1.02213 -0.00003 0.00000 -0.00032 -0.00032 -1.02246 D7 -1.01160 0.00000 0.00000 -0.00041 -0.00041 -1.01201 D8 1.01740 0.00000 0.00000 -0.00049 -0.00049 1.01691 D9 -3.12751 0.00001 0.00000 -0.00011 -0.00011 -3.12762 D10 1.15696 -0.00001 0.00000 -0.00063 -0.00063 1.15633 D11 -3.09723 -0.00001 0.00000 -0.00071 -0.00071 -3.09794 D12 -0.95895 -0.00001 0.00000 -0.00033 -0.00033 -0.95928 D13 -3.11843 -0.00001 0.00000 -0.00072 -0.00072 -3.11915 D14 -1.08944 -0.00001 0.00000 -0.00080 -0.00080 -1.09023 D15 1.04884 -0.00001 0.00000 -0.00042 -0.00042 1.04842 D16 3.11305 -0.00001 0.00000 -0.00035 -0.00035 3.11270 D17 0.95051 -0.00001 0.00000 -0.00004 -0.00004 0.95048 D18 -1.14115 0.00001 0.00000 0.00017 0.00017 -1.14097 D19 0.97041 0.00001 0.00000 0.00002 0.00002 0.97043 D20 -1.19213 0.00001 0.00000 0.00034 0.00034 -1.19179 D21 2.99939 0.00003 0.00000 0.00055 0.00055 2.99994 D22 -1.05057 0.00002 0.00000 0.00008 0.00008 -1.05049 D23 3.07008 0.00002 0.00000 0.00039 0.00039 3.07047 D24 0.97842 0.00003 0.00000 0.00060 0.00060 0.97902 D25 3.12662 -0.00001 0.00000 -0.00014 -0.00014 3.12648 D26 -0.03146 0.00000 0.00000 0.00073 0.00073 -0.03073 D27 -1.01217 -0.00002 0.00000 -0.00016 -0.00016 -1.01233 D28 2.11294 -0.00001 0.00000 0.00071 0.00071 2.11365 D29 1.02217 0.00003 0.00000 0.00023 0.00023 1.02240 D30 -2.13590 0.00004 0.00000 0.00110 0.00110 -2.13481 D31 3.12805 0.00000 0.00000 -0.00021 -0.00021 3.12784 D32 -1.01671 -0.00001 0.00000 0.00006 0.00006 -1.01665 D33 1.01226 0.00000 0.00000 0.00003 0.00003 1.01230 D34 0.95964 0.00001 0.00000 -0.00007 -0.00007 0.95957 D35 3.09807 0.00000 0.00000 0.00021 0.00021 3.09828 D36 -1.15614 0.00001 0.00000 0.00018 0.00018 -1.15597 D37 -1.04829 0.00001 0.00000 0.00015 0.00015 -1.04814 D38 1.09014 0.00001 0.00000 0.00042 0.00042 1.09056 D39 3.11911 0.00001 0.00000 0.00040 0.00040 3.11950 D40 -0.94998 0.00001 0.00000 -0.00038 -0.00038 -0.95036 D41 -3.11248 0.00001 0.00000 -0.00009 -0.00009 -3.11257 D42 1.14168 -0.00001 0.00000 -0.00061 -0.00061 1.14107 D43 1.19272 -0.00001 0.00000 -0.00077 -0.00077 1.19195 D44 -0.96977 -0.00002 0.00000 -0.00048 -0.00048 -0.97025 D45 -2.99880 -0.00003 0.00000 -0.00100 -0.00100 -2.99980 D46 -3.06957 -0.00002 0.00000 -0.00081 -0.00081 -3.07038 D47 1.05112 -0.00002 0.00000 -0.00052 -0.00052 1.05059 D48 -0.97791 -0.00004 0.00000 -0.00104 -0.00104 -0.97895 D49 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D50 -3.12472 -0.00001 0.00000 -0.00078 -0.00078 -3.12551 D51 3.12467 0.00001 0.00000 0.00083 0.00083 3.12550 D52 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D53 -0.00047 0.00000 0.00000 0.00028 0.00028 -0.00020 D54 -2.12384 -0.00003 0.00000 -0.00033 -0.00033 -2.12416 D55 2.09270 0.00000 0.00000 0.00007 0.00007 2.09277 D56 -2.09379 0.00001 0.00000 0.00052 0.00052 -2.09327 D57 2.06603 -0.00002 0.00000 -0.00009 -0.00009 2.06594 D58 -0.00062 0.00000 0.00000 0.00031 0.00031 -0.00031 D59 2.12273 0.00003 0.00000 0.00096 0.00096 2.12369 D60 -0.00064 0.00000 0.00000 0.00036 0.00036 -0.00028 D61 -2.06729 0.00003 0.00000 0.00076 0.00076 -2.06653 D62 0.00471 0.00000 0.00000 -0.00045 -0.00045 0.00425 D63 3.13639 0.00001 0.00000 0.00131 0.00131 3.13770 D64 -0.00496 0.00000 0.00000 0.00067 0.00067 -0.00429 D65 -3.13658 -0.00001 0.00000 -0.00138 -0.00138 -3.13796 D66 -0.00045 0.00000 0.00000 0.00034 0.00034 -0.00011 D67 2.12401 -0.00003 0.00000 -0.00015 -0.00015 2.12386 D68 -2.12245 -0.00007 0.00000 -0.00069 -0.00069 -2.12314 D69 -2.12496 0.00003 0.00000 0.00079 0.00079 -2.12417 D70 -0.00050 0.00000 0.00000 0.00030 0.00030 -0.00020 D71 2.03622 -0.00004 0.00000 -0.00024 -0.00024 2.03598 D72 2.12163 0.00007 0.00000 0.00134 0.00134 2.12297 D73 -2.03709 0.00004 0.00000 0.00085 0.00085 -2.03624 D74 -0.00037 0.00000 0.00000 0.00031 0.00031 -0.00006 D75 2.07983 0.00001 0.00000 0.00049 0.00050 2.08032 D76 -1.05090 0.00000 0.00000 -0.00144 -0.00144 -1.05234 D77 -2.09856 0.00000 0.00000 0.00033 0.00033 -2.09822 D78 1.05391 -0.00002 0.00000 -0.00160 -0.00160 1.05230 D79 -0.00250 0.00000 0.00000 0.00006 0.00006 -0.00244 D80 -3.13322 -0.00001 0.00000 -0.00188 -0.00188 -3.13509 D81 -2.07911 -0.00001 0.00000 -0.00103 -0.00103 -2.08014 D82 1.05154 0.00000 0.00000 0.00122 0.00122 1.05276 D83 0.00313 0.00000 0.00000 -0.00059 -0.00059 0.00254 D84 3.13378 0.00001 0.00000 0.00166 0.00166 3.13544 D85 2.09934 0.00000 0.00000 -0.00086 -0.00086 2.09847 D86 -1.05320 0.00001 0.00000 0.00139 0.00139 -1.05181 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.006108 0.001800 NO RMS Displacement 0.001098 0.001200 YES Predicted change in Energy=-5.538113D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.116816 -1.297316 -0.037625 2 6 0 -1.117575 1.296819 -0.038707 3 1 0 -1.132030 -2.389618 -0.062598 4 1 0 -1.133442 2.389092 -0.064579 5 6 0 -2.335469 -0.670340 -0.683107 6 1 0 -3.137305 -1.279584 -1.091163 7 6 0 -2.335862 0.668589 -0.683665 8 1 0 -3.138054 1.277020 -1.092231 9 6 0 -1.038182 -0.777227 1.426153 10 1 0 -1.895516 -1.166363 1.983325 11 1 0 -0.141402 -1.174742 1.915311 12 6 0 -1.038808 0.777987 1.425525 13 1 0 -0.142489 1.176629 1.914605 14 1 0 -1.896632 1.166868 1.982123 15 8 0 2.153171 0.000672 0.160611 16 6 0 0.123469 0.769666 -0.828118 17 1 0 0.109797 1.191936 -1.837670 18 6 0 0.123897 -0.770112 -0.827577 19 1 0 0.110256 -1.193184 -1.836785 20 6 0 1.447894 1.150992 -0.185457 21 6 0 1.448556 -1.150275 -0.184734 22 8 0 1.889284 2.242214 0.035251 23 8 0 1.890692 -2.241104 0.036418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.594135 0.000000 3 H 1.092693 3.686543 0.000000 4 H 3.686544 1.092695 4.778711 0.000000 5 C 1.514879 2.401715 2.188427 3.344783 0.000000 6 H 2.278735 3.438725 2.512221 4.304477 1.086567 7 C 2.401712 1.514882 3.344781 2.188427 1.338929 8 H 3.438721 2.278737 4.304475 2.512219 2.145632 9 C 1.555416 2.540430 2.196586 3.500990 2.478579 10 H 2.169737 3.280408 2.503012 4.173240 2.747628 11 H 2.186416 3.298441 2.523765 4.195833 3.438041 12 C 2.540428 1.555431 3.500988 2.196594 2.867980 13 H 3.298623 2.186473 4.196026 2.523732 3.868923 14 H 3.280198 2.169694 4.173020 2.503054 3.266705 15 O 3.523761 3.523848 4.068888 4.069041 4.616276 16 C 2.536849 1.562450 3.484734 2.187547 2.853248 17 H 3.307736 2.180300 4.185755 2.474404 3.283354 18 C 1.562478 2.536882 2.187543 3.484773 2.465625 19 H 2.180259 3.307683 2.474361 4.185714 2.754253 20 C 3.548776 2.573797 4.382582 2.865449 4.228326 21 C 2.573790 3.548889 2.865364 4.382724 3.846759 22 O 4.644376 3.152846 5.530984 3.027938 5.181462 23 O 3.152987 4.644590 3.027987 5.531212 4.565682 6 7 8 9 10 6 H 0.000000 7 C 2.145633 0.000000 8 H 2.556604 1.086567 0.000000 9 C 3.315955 2.868046 3.869322 0.000000 10 H 3.317730 3.267077 4.119838 1.094024 0.000000 11 H 4.245623 3.868875 4.902689 1.096133 1.755452 12 C 3.869238 2.478507 3.315865 1.555214 2.196722 13 H 4.902708 3.438022 4.245533 2.204179 2.927019 14 H 4.119403 2.747295 3.317365 2.196713 2.333232 15 O 5.585261 4.616311 5.585315 3.520150 4.590874 16 C 3.860216 2.465642 3.311298 2.970530 3.965945 17 H 4.148416 2.754426 3.333384 3.980954 4.917607 18 C 3.311266 2.853241 3.860196 2.535701 3.483707 19 H 3.333177 3.283196 4.148227 3.484063 4.314752 20 C 5.268022 3.846782 4.676435 3.534953 4.610005 21 C 4.676372 4.228358 5.268045 2.986300 3.985418 22 O 6.240070 4.565632 5.241845 4.429638 5.453266 23 O 5.241824 5.181562 6.240139 3.557050 4.391001 11 12 13 14 15 11 H 0.000000 12 C 2.204172 0.000000 13 H 2.351371 1.096131 0.000000 14 H 2.927189 1.094026 1.755470 0.000000 15 O 3.118595 3.520363 3.119202 4.591169 0.000000 16 C 3.373022 2.535717 2.785477 3.483681 2.385084 17 H 4.443999 3.484119 3.760777 4.314766 3.096388 18 C 2.785236 2.970683 3.373473 3.965961 2.385074 19 H 3.760571 3.981021 4.444414 4.917469 3.096512 20 C 3.513990 2.986316 2.634433 3.985538 1.392989 21 C 2.634151 3.535265 3.514701 4.610282 1.392991 22 O 4.397033 3.556760 2.965728 4.390882 2.260501 23 O 2.965935 4.430180 4.397989 5.453794 2.260504 16 17 18 19 20 16 C 0.000000 17 H 1.094392 0.000000 18 C 1.539778 2.206835 0.000000 19 H 2.206890 2.385121 1.094384 0.000000 20 C 1.520699 2.126496 2.419903 3.164068 0.000000 21 C 2.419910 3.163925 1.520688 2.126537 2.301267 22 O 2.455994 2.788815 3.596550 4.297839 1.197624 23 O 3.596558 4.297623 2.455987 2.788724 3.428063 21 22 23 21 C 0.000000 22 O 3.428063 0.000000 23 O 1.197624 4.483319 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 -1.117387 -1.297157 -0.038651 2 6 0 -1.117675 1.296978 -0.039052 3 1 0 -1.132774 -2.389450 -0.063926 4 1 0 -1.133321 2.389261 -0.064651 5 6 0 -2.335313 -0.669791 -0.685124 6 1 0 -3.136872 -1.278782 -1.094101 7 6 0 -2.335463 0.669138 -0.685331 8 1 0 -3.137158 1.277822 -1.094498 9 6 0 -1.040049 -0.777467 1.425338 10 1 0 -1.897981 -1.166594 1.981594 11 1 0 -0.143805 -1.175273 1.915242 12 6 0 -1.040392 0.777747 1.425118 13 1 0 -0.144466 1.176098 1.915153 14 1 0 -1.898674 1.166637 1.981004 15 8 0 2.152645 0.000186 0.163030 16 6 0 0.124022 0.769808 -0.827423 17 1 0 0.111384 1.192346 -1.836876 18 6 0 0.124171 -0.769970 -0.827287 19 1 0 0.111411 -1.192775 -1.836618 20 6 0 1.447905 1.150726 -0.183405 21 6 0 1.448150 -1.150542 -0.183287 22 8 0 1.889282 2.241810 0.038009 23 8 0 1.889879 -2.241509 0.037998 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2702480 0.9072409 0.6734985 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 832.3985819340 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.50D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Exo Cycloaddtion Opt DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000091 0.000296 0.000078 Ang= -0.04 deg. 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(RB3LYP) = -612.755785248 A.U. after 8 cycles NFock= 8 Conv=0.58D-08 -V/T= 2.0091 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 0.000010344 0.000015165 0.000026381 2 6 0.000001047 -0.000016263 0.000038392 3 1 -0.000004000 -0.000003655 -0.000003100 4 1 -0.000002140 0.000001995 -0.000003923 5 6 -0.000020059 0.000030296 -0.000012027 6 1 0.000002700 -0.000003988 0.000000347 7 6 -0.000015605 -0.000031072 -0.000020130 8 1 0.000002470 0.000004407 -0.000000113 9 6 0.000009486 -0.000030040 -0.000055719 10 1 -0.000003203 -0.000008392 0.000001106 11 1 0.000017619 0.000001945 0.000003061 12 6 0.000007088 0.000031471 -0.000058738 13 1 0.000019308 -0.000001146 0.000000301 14 1 0.000000271 0.000008168 0.000003843 15 8 -0.000048627 -0.000000121 0.000088568 16 6 -0.000033511 0.000003843 0.000085984 17 1 0.000006792 0.000022696 0.000006305 18 6 -0.000059277 -0.000006148 0.000112203 19 1 0.000015799 -0.000019398 0.000002509 20 6 0.000073314 0.000000858 -0.000148977 21 6 0.000091440 -0.000000996 -0.000182278 22 8 -0.000032518 -0.000007640 0.000051764 23 8 -0.000038738 0.000008014 0.000064240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000182278 RMS 0.000043434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057843 RMS 0.000014114 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -2.33D-07 DEPred=-5.54D-07 R= 4.21D-01 Trust test= 4.21D-01 RLast= 6.75D-03 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00328 0.00531 0.00780 0.00978 0.01093 Eigenvalues --- 0.01389 0.01647 0.01868 0.02150 0.02948 Eigenvalues --- 0.03061 0.03476 0.04121 0.04388 0.04618 Eigenvalues --- 0.04695 0.04897 0.05106 0.05136 0.05371 Eigenvalues --- 0.05650 0.06129 0.07414 0.07553 0.07758 Eigenvalues --- 0.07839 0.07862 0.08730 0.09366 0.10517 Eigenvalues --- 0.12286 0.15747 0.15930 0.16006 0.19092 Eigenvalues --- 0.21288 0.23183 0.24032 0.24975 0.24999 Eigenvalues --- 0.25483 0.25722 0.26793 0.27724 0.27997 Eigenvalues --- 0.29134 0.30130 0.30493 0.34111 0.34194 Eigenvalues --- 0.34301 0.34313 0.34351 0.34366 0.34503 Eigenvalues --- 0.34506 0.35212 0.35212 0.42993 0.45477 Eigenvalues --- 0.51416 1.05981 1.06022 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.45107720D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.66733 0.33267 Iteration 1 RMS(Cart)= 0.00039633 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06489 0.00000 0.00000 0.00001 0.00001 2.06490 R2 2.86271 0.00003 0.00000 0.00005 0.00005 2.86275 R3 2.93931 -0.00005 0.00004 -0.00027 -0.00022 2.93909 R4 2.95266 -0.00004 -0.00003 0.00003 -0.00001 2.95265 R5 2.06489 0.00000 0.00000 0.00000 0.00000 2.06490 R6 2.86271 0.00003 -0.00001 0.00006 0.00005 2.86277 R7 2.93934 -0.00006 0.00004 -0.00026 -0.00022 2.93912 R8 2.95260 -0.00003 -0.00007 0.00015 0.00008 2.95268 R9 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 R10 2.53021 -0.00001 0.00000 -0.00004 -0.00004 2.53017 R11 2.05331 0.00000 0.00000 -0.00001 -0.00001 2.05331 R12 2.06741 0.00001 0.00000 0.00000 0.00001 2.06741 R13 2.07139 0.00001 0.00001 -0.00002 0.00000 2.07139 R14 2.93893 0.00002 0.00000 0.00005 0.00005 2.93898 R15 2.07139 0.00002 0.00001 -0.00001 0.00000 2.07139 R16 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 R17 2.63237 0.00000 -0.00001 0.00002 0.00001 2.63238 R18 2.63237 0.00000 -0.00001 0.00002 0.00001 2.63238 R19 2.06810 0.00000 -0.00001 0.00004 0.00003 2.06813 R20 2.90976 0.00001 0.00003 -0.00003 0.00000 2.90976 R21 2.87370 -0.00001 -0.00001 0.00002 0.00001 2.87371 R22 2.06809 0.00000 -0.00001 0.00004 0.00003 2.06811 R23 2.87368 -0.00001 -0.00001 0.00002 0.00001 2.87369 R24 2.26318 -0.00001 0.00001 -0.00002 -0.00002 2.26316 R25 2.26318 -0.00001 0.00000 -0.00002 -0.00002 2.26316 A1 1.97446 0.00000 0.00005 -0.00017 -0.00012 1.97434 A2 1.93528 0.00000 -0.00004 0.00014 0.00010 1.93538 A3 1.91431 0.00000 0.00003 -0.00008 -0.00005 1.91425 A4 1.87892 0.00001 0.00006 -0.00008 -0.00002 1.87890 A5 1.85847 0.00001 0.00008 -0.00021 -0.00013 1.85834 A6 1.89951 -0.00002 -0.00018 0.00041 0.00023 1.89974 A7 1.97446 0.00000 0.00004 -0.00013 -0.00009 1.97436 A8 1.93527 0.00000 -0.00003 0.00012 0.00009 1.93536 A9 1.91435 0.00000 0.00001 -0.00005 -0.00003 1.91431 A10 1.87882 0.00002 0.00003 0.00004 0.00007 1.87889 A11 1.85851 0.00001 0.00013 -0.00035 -0.00023 1.85828 A12 1.89954 -0.00002 -0.00018 0.00038 0.00020 1.89974 A13 2.11953 0.00000 0.00003 -0.00011 -0.00008 2.11945 A14 1.99796 0.00000 0.00001 -0.00004 -0.00003 1.99793 A15 2.16558 0.00001 -0.00004 0.00016 0.00012 2.16570 A16 1.99796 0.00000 0.00001 -0.00002 -0.00001 1.99795 A17 2.11953 0.00000 0.00003 -0.00012 -0.00009 2.11944 A18 2.16558 0.00001 -0.00004 0.00015 0.00011 2.16569 A19 1.89730 0.00000 0.00003 -0.00008 -0.00005 1.89724 A20 1.91778 0.00000 -0.00018 0.00052 0.00034 1.91813 A21 1.91131 0.00000 0.00000 -0.00001 0.00000 1.91131 A22 1.85966 0.00000 0.00009 -0.00025 -0.00017 1.85950 A23 1.93433 0.00000 0.00007 -0.00014 -0.00007 1.93426 A24 1.94245 0.00000 -0.00001 -0.00004 -0.00005 1.94241 A25 1.91130 0.00000 0.00000 -0.00001 0.00000 1.91130 A26 1.91785 0.00000 -0.00017 0.00046 0.00030 1.91814 A27 1.89722 0.00000 0.00003 -0.00005 -0.00002 1.89720 A28 1.94247 0.00000 0.00001 -0.00011 -0.00010 1.94237 A29 1.93432 0.00000 0.00005 -0.00008 -0.00003 1.93429 A30 1.85969 0.00000 0.00007 -0.00021 -0.00014 1.85955 A31 1.94401 0.00000 0.00001 -0.00002 -0.00001 1.94399 A32 1.90283 -0.00001 0.00010 -0.00037 -0.00027 1.90256 A33 1.91498 0.00000 0.00001 -0.00004 -0.00003 1.91495 A34 1.97540 0.00001 -0.00028 0.00087 0.00059 1.97599 A35 1.96728 0.00001 0.00002 0.00011 0.00013 1.96741 A36 1.87966 -0.00001 0.00015 -0.00054 -0.00040 1.87926 A37 1.82386 0.00000 0.00000 0.00000 0.00000 1.82386 A38 1.91492 0.00000 0.00001 -0.00003 -0.00001 1.91491 A39 1.90275 -0.00001 0.00011 -0.00037 -0.00026 1.90249 A40 1.97537 0.00001 -0.00029 0.00096 0.00066 1.97604 A41 1.96737 0.00001 0.00002 0.00007 0.00009 1.96746 A42 1.82387 0.00000 0.00000 0.00000 0.00000 1.82387 A43 1.87973 -0.00001 0.00014 -0.00060 -0.00045 1.87928 A44 1.91652 0.00000 0.00000 0.00000 0.00000 1.91652 A45 2.11770 0.00000 -0.00002 0.00005 0.00003 2.11772 A46 2.24894 0.00000 0.00001 -0.00007 -0.00006 2.24888 A47 1.91651 0.00000 0.00000 0.00001 0.00000 1.91651 A48 2.11770 0.00000 -0.00001 0.00003 0.00002 2.11771 A49 2.24894 0.00000 0.00001 -0.00006 -0.00005 2.24889 D1 0.03075 0.00000 0.00022 -0.00073 -0.00050 0.03025 D2 -3.12646 0.00000 -0.00001 0.00007 0.00006 -3.12640 D3 -2.11371 -0.00001 0.00020 -0.00074 -0.00054 -2.11425 D4 1.01226 -0.00001 -0.00003 0.00006 0.00002 1.01229 D5 2.13476 0.00000 0.00034 -0.00107 -0.00073 2.13402 D6 -1.02246 0.00000 0.00011 -0.00028 -0.00017 -1.02263 D7 -1.01201 0.00000 0.00014 -0.00035 -0.00021 -1.01222 D8 1.01691 0.00000 0.00016 -0.00041 -0.00025 1.01666 D9 -3.12762 0.00000 0.00004 -0.00013 -0.00009 -3.12771 D10 1.15633 0.00001 0.00021 -0.00053 -0.00032 1.15601 D11 -3.09794 0.00001 0.00024 -0.00059 -0.00035 -3.09829 D12 -0.95928 0.00001 0.00011 -0.00030 -0.00019 -0.95948 D13 -3.11915 0.00001 0.00024 -0.00060 -0.00036 -3.11951 D14 -1.09023 0.00001 0.00026 -0.00067 -0.00040 -1.09064 D15 1.04842 0.00001 0.00014 -0.00038 -0.00024 1.04818 D16 3.11270 0.00000 0.00012 -0.00036 -0.00024 3.11246 D17 0.95048 -0.00001 0.00001 -0.00019 -0.00017 0.95030 D18 -1.14097 0.00000 -0.00006 0.00021 0.00015 -1.14082 D19 0.97043 0.00000 -0.00001 0.00003 0.00002 0.97045 D20 -1.19179 -0.00001 -0.00011 0.00020 0.00009 -1.19171 D21 2.99994 0.00000 -0.00018 0.00059 0.00041 3.00035 D22 -1.05049 -0.00001 -0.00003 0.00003 0.00000 -1.05049 D23 3.07047 -0.00002 -0.00013 0.00020 0.00007 3.07054 D24 0.97902 -0.00001 -0.00020 0.00059 0.00039 0.97941 D25 3.12648 0.00000 0.00005 -0.00013 -0.00008 3.12640 D26 -0.03073 0.00000 -0.00024 0.00078 0.00054 -0.03019 D27 -1.01233 0.00001 0.00005 -0.00003 0.00002 -1.01231 D28 2.11365 0.00001 -0.00024 0.00087 0.00064 2.11429 D29 1.02240 0.00000 -0.00008 0.00025 0.00017 1.02257 D30 -2.13481 0.00000 -0.00037 0.00115 0.00079 -2.13402 D31 3.12784 0.00000 0.00007 -0.00025 -0.00018 3.12766 D32 -1.01665 0.00000 -0.00002 -0.00010 -0.00012 -1.01676 D33 1.01230 0.00000 -0.00001 -0.00012 -0.00013 1.01217 D34 0.95957 -0.00001 0.00002 -0.00019 -0.00017 0.95941 D35 3.09828 -0.00001 -0.00007 -0.00003 -0.00010 3.09817 D36 -1.15597 -0.00001 -0.00006 -0.00006 -0.00012 -1.15608 D37 -1.04814 -0.00001 -0.00005 0.00001 -0.00004 -1.04818 D38 1.09056 -0.00001 -0.00014 0.00017 0.00002 1.09058 D39 3.11950 -0.00001 -0.00013 0.00014 0.00001 3.11951 D40 -0.95036 0.00001 0.00013 -0.00017 -0.00005 -0.95041 D41 -3.11257 0.00000 0.00003 -0.00004 -0.00001 -3.11258 D42 1.14107 0.00000 0.00020 -0.00056 -0.00035 1.14072 D43 1.19195 0.00001 0.00026 -0.00058 -0.00032 1.19163 D44 -0.97025 0.00000 0.00016 -0.00045 -0.00029 -0.97054 D45 -2.99980 0.00000 0.00033 -0.00096 -0.00063 -3.00043 D46 -3.07038 0.00002 0.00027 -0.00053 -0.00026 -3.07064 D47 1.05059 0.00001 0.00017 -0.00040 -0.00023 1.05037 D48 -0.97895 0.00001 0.00035 -0.00091 -0.00057 -0.97952 D49 0.00000 0.00000 -0.00004 0.00007 0.00003 0.00003 D50 -3.12551 0.00000 0.00026 -0.00087 -0.00061 -3.12611 D51 3.12550 0.00000 -0.00028 0.00088 0.00060 3.12611 D52 0.00000 0.00000 0.00002 -0.00005 -0.00003 -0.00003 D53 -0.00020 0.00000 -0.00009 0.00033 0.00024 0.00004 D54 -2.12416 0.00000 0.00011 -0.00017 -0.00007 -2.12423 D55 2.09277 0.00000 -0.00002 0.00021 0.00019 2.09296 D56 -2.09327 0.00000 -0.00017 0.00052 0.00035 -2.09292 D57 2.06594 0.00000 0.00003 0.00002 0.00005 2.06599 D58 -0.00031 0.00000 -0.00010 0.00041 0.00030 -0.00001 D59 2.12369 0.00000 -0.00032 0.00096 0.00064 2.12433 D60 -0.00028 0.00000 -0.00012 0.00045 0.00033 0.00006 D61 -2.06653 0.00000 -0.00025 0.00084 0.00059 -2.06594 D62 0.00425 0.00004 0.00015 0.00229 0.00244 0.00670 D63 3.13770 -0.00001 -0.00044 -0.00022 -0.00066 3.13704 D64 -0.00429 -0.00004 -0.00022 -0.00215 -0.00238 -0.00667 D65 -3.13796 0.00002 0.00046 0.00068 0.00114 -3.13682 D66 -0.00011 0.00000 -0.00011 0.00031 0.00019 0.00008 D67 2.12386 0.00000 0.00005 -0.00014 -0.00009 2.12377 D68 -2.12314 -0.00001 0.00023 -0.00081 -0.00058 -2.12372 D69 -2.12417 0.00000 -0.00026 0.00073 0.00047 -2.12370 D70 -0.00020 0.00000 -0.00010 0.00029 0.00019 -0.00001 D71 2.03598 -0.00001 0.00008 -0.00039 -0.00031 2.03568 D72 2.12297 0.00001 -0.00045 0.00132 0.00088 2.12385 D73 -2.03624 0.00001 -0.00028 0.00088 0.00059 -2.03565 D74 -0.00006 0.00000 -0.00010 0.00020 0.00010 0.00004 D75 2.08032 -0.00002 -0.00016 -0.00105 -0.00121 2.07911 D76 -1.05234 0.00004 0.00048 0.00171 0.00219 -1.05015 D77 -2.09822 -0.00003 -0.00011 -0.00134 -0.00145 -2.09968 D78 1.05230 0.00003 0.00053 0.00142 0.00195 1.05426 D79 -0.00244 -0.00002 -0.00002 -0.00147 -0.00149 -0.00393 D80 -3.13509 0.00003 0.00062 0.00129 0.00191 -3.13318 D81 -2.08014 0.00002 0.00034 0.00064 0.00098 -2.07916 D82 1.05276 -0.00004 -0.00041 -0.00247 -0.00288 1.04988 D83 0.00254 0.00003 0.00020 0.00112 0.00132 0.00385 D84 3.13544 -0.00004 -0.00055 -0.00199 -0.00254 3.13290 D85 2.09847 0.00003 0.00029 0.00092 0.00120 2.09968 D86 -1.05181 -0.00004 -0.00046 -0.00219 -0.00265 -1.05447 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002384 0.001800 NO RMS Displacement 0.000396 0.001200 YES Predicted change in Energy=-4.774610D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.116744 -1.297298 -0.037447 2 6 0 -1.117508 1.296779 -0.038392 3 1 0 -1.132009 -2.389600 -0.062596 4 1 0 -1.133421 2.389052 -0.064302 5 6 0 -2.335362 -0.670318 -0.683048 6 1 0 -3.136847 -1.279643 -1.091669 7 6 0 -2.335763 0.668589 -0.683516 8 1 0 -3.137603 1.277140 -1.092588 9 6 0 -1.038351 -0.777331 1.426262 10 1 0 -1.895942 -1.166307 1.983158 11 1 0 -0.141904 -1.174937 1.915953 12 6 0 -1.038771 0.777911 1.425706 13 1 0 -0.142498 1.176308 1.915069 14 1 0 -1.896567 1.166850 1.982313 15 8 0 2.153223 0.000826 0.160504 16 6 0 0.123405 0.769676 -0.828121 17 1 0 0.109179 1.192036 -1.837644 18 6 0 0.123902 -0.770101 -0.827504 19 1 0 0.109934 -1.193323 -1.836660 20 6 0 1.448420 1.151095 -0.186719 21 6 0 1.449120 -1.150170 -0.185749 22 8 0 1.889134 2.242355 0.035100 23 8 0 1.890408 -2.240969 0.037198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.594078 0.000000 3 H 1.092697 3.686487 0.000000 4 H 3.686486 1.092696 4.778652 0.000000 5 C 1.514904 2.401712 2.188366 3.344735 0.000000 6 H 2.278709 3.438760 2.512045 4.304477 1.086566 7 C 2.401693 1.514911 3.344710 2.188389 1.338907 8 H 3.438739 2.278705 4.304447 2.512064 2.145671 9 C 1.555300 2.540356 2.196561 3.500972 2.478483 10 H 2.169597 3.280155 2.503027 4.173022 2.747317 11 H 2.186563 3.298583 2.523959 4.196015 3.438126 12 C 2.540352 1.555315 3.500980 2.196556 2.867989 13 H 3.298515 2.186588 4.195949 2.524002 3.868965 14 H 3.280180 2.169577 4.173073 2.502959 3.266784 15 O 3.523775 3.523739 4.068987 4.068930 4.616211 16 C 2.536833 1.562490 3.484698 2.187558 2.853098 17 H 3.307625 2.180147 4.185625 2.474195 3.282869 18 C 1.562475 2.536886 2.187504 3.484765 2.465522 19 H 2.180073 3.307717 2.474026 4.185761 2.753875 20 C 3.549222 2.574337 4.382983 2.865908 4.228581 21 C 2.574354 3.549205 2.865934 4.382963 3.847059 22 O 4.644320 3.152683 5.530990 3.027745 5.181290 23 O 3.152625 4.644236 3.027714 5.530907 4.565394 6 7 8 9 10 6 H 0.000000 7 C 2.145678 0.000000 8 H 2.556783 1.086564 0.000000 9 C 3.316019 2.867949 3.869408 0.000000 10 H 3.317718 3.266717 4.119754 1.094027 0.000000 11 H 4.245756 3.868960 4.902878 1.096132 1.755346 12 C 3.869448 2.478499 3.316041 1.555242 2.196697 13 H 4.902886 3.438144 4.245800 2.204130 2.926952 14 H 4.119828 2.747326 3.317732 2.196717 2.333158 15 O 5.585014 4.616197 5.584985 3.520486 4.591296 16 C 3.859846 2.465490 3.310836 2.970716 3.965991 17 H 4.147573 2.753861 3.332258 3.980994 4.917399 18 C 3.310876 2.853159 3.859906 2.535813 3.483758 19 H 3.332274 3.282970 4.147689 3.484003 4.314542 20 C 5.268026 3.847033 4.676333 3.536180 4.611233 21 C 4.676382 4.228593 5.268037 2.987491 3.986710 22 O 6.239757 4.565403 5.241317 4.429899 5.453504 23 O 5.241353 5.181262 6.239743 3.556594 4.390683 11 12 13 14 15 11 H 0.000000 12 C 2.204162 0.000000 13 H 2.351246 1.096131 0.000000 14 H 2.926981 1.094029 1.755383 0.000000 15 O 3.119556 3.520430 3.119390 4.591231 0.000000 16 C 3.373701 2.535835 2.785884 3.483759 2.385093 17 H 4.444670 3.484070 3.761176 4.314594 3.096723 18 C 2.785876 2.970708 3.373602 3.965999 2.385085 19 H 3.761099 3.980995 4.444587 4.917420 3.096722 20 C 3.515791 2.987524 2.636128 3.986714 1.392993 21 C 2.636119 3.536083 3.515564 4.611149 1.392998 22 O 4.397796 3.556826 2.966188 4.390886 2.260514 23 O 2.965878 4.429636 4.397373 5.453245 2.260513 16 17 18 19 20 16 C 0.000000 17 H 1.094406 0.000000 18 C 1.539777 2.206939 0.000000 19 H 2.206966 2.385360 1.094399 0.000000 20 C 1.520704 2.126216 2.419907 3.163882 0.000000 21 C 2.419912 3.163879 1.520693 2.126215 2.301266 22 O 2.455958 2.789011 3.596529 4.298014 1.197615 23 O 3.596534 4.298061 2.455953 2.789085 3.428059 21 22 23 21 C 0.000000 22 O 3.428063 0.000000 23 O 1.197615 4.483324 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 -1.117550 -1.296993 -0.038835 2 6 0 -1.117440 1.297085 -0.038595 3 1 0 -1.133155 -2.389277 -0.064499 4 1 0 -1.132958 2.389375 -0.064023 5 6 0 -2.335264 -0.669308 -0.685454 6 1 0 -3.136517 -1.278176 -1.095211 7 6 0 -2.335215 0.669600 -0.685311 8 1 0 -3.136411 1.278607 -1.094963 9 6 0 -1.040550 -0.777720 1.425195 10 1 0 -1.898867 -1.166662 1.980994 11 1 0 -0.144761 -1.175852 1.915664 12 6 0 -1.040446 0.777522 1.425349 13 1 0 -0.144564 1.175394 1.915854 14 1 0 -1.898707 1.166496 1.981214 15 8 0 2.152640 -0.000061 0.163211 16 6 0 0.124141 0.769925 -0.827236 17 1 0 0.111138 1.192750 -1.836580 18 6 0 0.124119 -0.769852 -0.827322 19 1 0 0.111089 -1.192609 -1.836686 20 6 0 1.448596 1.150604 -0.184241 21 6 0 1.448521 -1.150661 -0.184322 22 8 0 1.889439 2.241614 0.038549 23 8 0 1.889203 -2.241710 0.038599 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2701844 0.9072116 0.6735020 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 832.3879549395 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.51D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Exo Cycloaddtion Opt DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000067 0.000038 0.000070 Ang= -0.01 deg. 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(RB3LYP) = -612.755784818 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0091 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 0.000047187 -0.000036475 0.000034624 2 6 0.000048341 0.000014801 0.000029755 3 1 -0.000001079 -0.000001836 0.000007390 4 1 0.000001470 0.000001267 0.000001384 5 6 0.000004679 0.000016619 -0.000029439 6 1 -0.000007079 0.000001936 0.000010374 7 6 0.000002556 -0.000010945 -0.000031515 8 1 -0.000009690 -0.000000658 0.000010551 9 6 0.000003830 -0.000011679 0.000004402 10 1 -0.000010798 -0.000008085 -0.000002546 11 1 0.000032494 -0.000002434 -0.000031322 12 6 0.000005631 0.000008708 -0.000008439 13 1 0.000030127 0.000008657 -0.000030174 14 1 -0.000006454 0.000005840 0.000001912 15 8 0.000066214 -0.000001760 -0.000149367 16 6 0.000048339 0.000015960 -0.000098237 17 1 -0.000026164 -0.000007876 -0.000010820 18 6 0.000032373 -0.000005728 -0.000101543 19 1 -0.000021977 0.000013054 -0.000019436 20 6 -0.000170114 -0.000013205 0.000275688 21 6 -0.000177951 0.000014436 0.000305809 22 8 0.000051936 0.000010437 -0.000078623 23 8 0.000056129 -0.000011035 -0.000090426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000305809 RMS 0.000067956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071437 RMS 0.000024190 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= 4.30D-07 DEPred=-4.77D-07 R=-9.00D-01 Trust test=-9.00D-01 RLast= 8.25D-03 DXMaxT set to 1.50D-01 ITU= -1 0 0 Eigenvalues --- 0.00326 0.00531 0.00777 0.01050 0.01129 Eigenvalues --- 0.01646 0.01868 0.02036 0.02808 0.03048 Eigenvalues --- 0.03345 0.03485 0.04125 0.04384 0.04462 Eigenvalues --- 0.04803 0.04897 0.05093 0.05132 0.05447 Eigenvalues --- 0.05651 0.06162 0.07550 0.07564 0.07758 Eigenvalues --- 0.07860 0.07938 0.08854 0.09368 0.10515 Eigenvalues --- 0.12369 0.15751 0.15880 0.16006 0.19093 Eigenvalues --- 0.21387 0.23179 0.24066 0.24967 0.24998 Eigenvalues --- 0.25481 0.25744 0.26698 0.27995 0.28294 Eigenvalues --- 0.29135 0.30131 0.30814 0.34111 0.34214 Eigenvalues --- 0.34305 0.34316 0.34351 0.34412 0.34503 Eigenvalues --- 0.34509 0.35212 0.35213 0.42984 0.45477 Eigenvalues --- 0.51363 1.05986 1.06022 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-3.25188461D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.30463 0.48664 0.20873 Iteration 1 RMS(Cart)= 0.00042608 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06490 0.00000 -0.00001 0.00001 0.00000 2.06490 R2 2.86275 0.00003 -0.00004 0.00005 0.00001 2.86277 R3 2.93909 -0.00003 0.00018 -0.00016 0.00002 2.93911 R4 2.95265 -0.00006 -0.00002 -0.00009 -0.00011 2.95255 R5 2.06490 0.00000 0.00000 0.00000 0.00000 2.06490 R6 2.86277 0.00003 -0.00004 0.00005 0.00001 2.86277 R7 2.93912 -0.00003 0.00018 -0.00017 0.00001 2.93913 R8 2.95268 -0.00007 -0.00010 -0.00006 -0.00016 2.95252 R9 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 R10 2.53017 0.00002 0.00003 -0.00003 0.00000 2.53016 R11 2.05331 0.00000 0.00001 0.00000 0.00001 2.05331 R12 2.06741 0.00001 0.00000 0.00002 0.00001 2.06743 R13 2.07139 0.00001 0.00001 0.00002 0.00003 2.07142 R14 2.93898 0.00002 -0.00003 0.00008 0.00004 2.93903 R15 2.07139 0.00001 0.00001 0.00002 0.00003 2.07142 R16 2.06741 0.00001 0.00000 0.00001 0.00001 2.06743 R17 2.63238 0.00001 -0.00001 -0.00001 -0.00002 2.63236 R18 2.63238 0.00000 -0.00002 0.00000 -0.00002 2.63236 R19 2.06813 0.00001 -0.00003 0.00002 -0.00001 2.06812 R20 2.90976 -0.00002 0.00002 0.00004 0.00006 2.90982 R21 2.87371 -0.00002 -0.00002 -0.00002 -0.00004 2.87368 R22 2.06811 0.00001 -0.00002 0.00003 0.00000 2.06811 R23 2.87369 -0.00002 -0.00001 -0.00001 -0.00003 2.87366 R24 2.26316 0.00001 0.00002 -0.00001 0.00001 2.26317 R25 2.26316 0.00001 0.00001 -0.00001 0.00001 2.26317 A1 1.97434 0.00000 0.00012 -0.00003 0.00008 1.97442 A2 1.93538 0.00000 -0.00010 0.00005 -0.00005 1.93533 A3 1.91425 0.00002 0.00006 0.00001 0.00007 1.91432 A4 1.87890 0.00003 0.00005 0.00009 0.00014 1.87904 A5 1.85834 0.00000 0.00014 -0.00003 0.00011 1.85845 A6 1.89974 -0.00005 -0.00027 -0.00009 -0.00037 1.89937 A7 1.97436 0.00000 0.00009 -0.00003 0.00006 1.97442 A8 1.93536 0.00000 -0.00008 0.00005 -0.00003 1.93532 A9 1.91431 0.00001 0.00003 -0.00001 0.00003 1.91434 A10 1.87889 0.00002 -0.00003 0.00014 0.00011 1.87901 A11 1.85828 0.00000 0.00024 -0.00005 0.00018 1.85847 A12 1.89974 -0.00005 -0.00025 -0.00011 -0.00036 1.89937 A13 2.11945 0.00000 0.00007 -0.00004 0.00003 2.11948 A14 1.99793 0.00000 0.00003 0.00000 0.00003 1.99796 A15 2.16570 0.00000 -0.00011 0.00004 -0.00006 2.16563 A16 1.99795 0.00000 0.00001 0.00001 0.00002 1.99797 A17 2.11944 0.00000 0.00008 -0.00005 0.00004 2.11947 A18 2.16569 0.00000 -0.00010 0.00004 -0.00006 2.16563 A19 1.89724 0.00000 0.00006 0.00000 0.00006 1.89730 A20 1.91813 -0.00002 -0.00035 0.00002 -0.00033 1.91779 A21 1.91131 0.00000 0.00000 0.00001 0.00001 1.91132 A22 1.85950 0.00001 0.00017 0.00000 0.00017 1.85967 A23 1.93426 0.00000 0.00009 0.00005 0.00014 1.93440 A24 1.94241 0.00001 0.00003 -0.00007 -0.00005 1.94236 A25 1.91130 0.00001 0.00000 0.00001 0.00002 1.91131 A26 1.91814 -0.00003 -0.00031 -0.00001 -0.00033 1.91782 A27 1.89720 0.00000 0.00003 0.00003 0.00007 1.89726 A28 1.94237 0.00001 0.00008 -0.00009 -0.00001 1.94236 A29 1.93429 -0.00001 0.00005 0.00006 0.00011 1.93440 A30 1.85955 0.00001 0.00014 0.00000 0.00014 1.85969 A31 1.94399 0.00001 0.00002 -0.00001 0.00001 1.94401 A32 1.90256 0.00001 0.00025 -0.00009 0.00016 1.90273 A33 1.91495 0.00001 0.00003 -0.00001 0.00002 1.91497 A34 1.97599 -0.00006 -0.00059 0.00007 -0.00052 1.97547 A35 1.96741 -0.00002 -0.00008 0.00011 0.00003 1.96744 A36 1.87926 0.00004 0.00037 -0.00007 0.00030 1.87956 A37 1.82386 0.00001 0.00000 -0.00001 -0.00001 1.82385 A38 1.91491 0.00002 0.00002 0.00002 0.00004 1.91495 A39 1.90249 0.00002 0.00025 -0.00005 0.00020 1.90269 A40 1.97604 -0.00006 -0.00064 0.00009 -0.00056 1.97548 A41 1.96746 -0.00002 -0.00005 0.00006 0.00001 1.96747 A42 1.82387 0.00001 0.00000 -0.00001 -0.00001 1.82386 A43 1.87928 0.00004 0.00040 -0.00011 0.00030 1.87958 A44 1.91652 -0.00001 0.00000 0.00001 0.00001 1.91653 A45 2.11772 0.00000 -0.00003 0.00001 -0.00002 2.11770 A46 2.24888 0.00002 0.00005 -0.00001 0.00003 2.24892 A47 1.91651 -0.00001 0.00000 0.00001 0.00001 1.91653 A48 2.11771 0.00000 -0.00002 0.00000 -0.00002 2.11770 A49 2.24889 0.00001 0.00004 -0.00002 0.00003 2.24892 D1 0.03025 0.00000 0.00049 -0.00011 0.00038 0.03063 D2 -3.12640 0.00000 -0.00005 0.00003 -0.00002 -3.12643 D3 -2.11425 -0.00002 0.00050 -0.00021 0.00029 -2.11396 D4 1.01229 -0.00002 -0.00004 -0.00007 -0.00011 1.01218 D5 2.13402 0.00003 0.00072 -0.00013 0.00059 2.13461 D6 -1.02263 0.00002 0.00019 0.00000 0.00019 -1.02244 D7 -1.01222 0.00000 0.00023 0.00001 0.00025 -1.01197 D8 1.01666 0.00000 0.00028 0.00002 0.00030 1.01696 D9 -3.12771 0.00000 0.00009 -0.00005 0.00003 -3.12768 D10 1.15601 0.00002 0.00035 0.00006 0.00041 1.15643 D11 -3.09829 0.00002 0.00039 0.00007 0.00047 -3.09783 D12 -0.95948 0.00002 0.00020 0.00000 0.00020 -0.95928 D13 -3.11951 0.00000 0.00040 0.00003 0.00043 -3.11908 D14 -1.09064 0.00001 0.00045 0.00004 0.00049 -1.09015 D15 1.04818 0.00000 0.00025 -0.00004 0.00022 1.04840 D16 3.11246 0.00001 0.00024 -0.00008 0.00016 3.11262 D17 0.95030 0.00001 0.00013 -0.00014 -0.00001 0.95029 D18 -1.14082 -0.00001 -0.00014 -0.00003 -0.00017 -1.14099 D19 0.97045 -0.00001 -0.00002 -0.00003 -0.00005 0.97040 D20 -1.19171 0.00000 -0.00013 -0.00009 -0.00022 -1.19193 D21 3.00035 -0.00002 -0.00040 0.00002 -0.00038 2.99997 D22 -1.05049 -0.00001 -0.00002 -0.00007 -0.00009 -1.05058 D23 3.07054 -0.00001 -0.00013 -0.00013 -0.00026 3.07027 D24 0.97941 -0.00003 -0.00040 -0.00002 -0.00042 0.97899 D25 3.12640 0.00000 0.00008 -0.00002 0.00006 3.12646 D26 -0.03019 0.00000 -0.00053 0.00011 -0.00042 -0.03061 D27 -1.01231 0.00002 0.00002 0.00012 0.00014 -1.01216 D28 2.11429 0.00002 -0.00059 0.00025 -0.00034 2.11395 D29 1.02257 -0.00002 -0.00017 0.00004 -0.00013 1.02245 D30 -2.13402 -0.00003 -0.00078 0.00017 -0.00061 -2.13463 D31 3.12766 0.00000 0.00017 -0.00008 0.00009 3.12774 D32 -1.01676 0.00001 0.00007 -0.00019 -0.00012 -1.01689 D33 1.01217 0.00000 0.00008 -0.00018 -0.00010 1.01206 D34 0.95941 -0.00002 0.00013 -0.00018 -0.00005 0.95936 D35 3.09817 -0.00001 0.00003 -0.00029 -0.00026 3.09792 D36 -1.15608 -0.00002 0.00004 -0.00028 -0.00024 -1.15632 D37 -1.04818 -0.00001 0.00000 -0.00013 -0.00014 -1.04832 D38 1.09058 -0.00001 -0.00011 -0.00024 -0.00035 1.09024 D39 3.11951 -0.00001 -0.00009 -0.00024 -0.00033 3.11919 D40 -0.95041 -0.00001 0.00011 0.00008 0.00019 -0.95022 D41 -3.11258 0.00000 0.00003 0.00000 0.00003 -3.11255 D42 1.14072 0.00001 0.00037 -0.00002 0.00035 1.14107 D43 1.19163 0.00000 0.00038 0.00001 0.00039 1.19203 D44 -0.97054 0.00001 0.00030 -0.00006 0.00023 -0.97031 D45 -3.00043 0.00002 0.00064 -0.00009 0.00055 -2.99987 D46 -3.07064 0.00001 0.00035 0.00009 0.00044 -3.07020 D47 1.05037 0.00002 0.00027 0.00002 0.00028 1.05065 D48 -0.97952 0.00003 0.00061 -0.00001 0.00060 -0.97892 D49 0.00003 0.00000 -0.00004 -0.00001 -0.00005 -0.00002 D50 -3.12611 0.00001 0.00058 -0.00014 0.00045 -3.12566 D51 3.12611 -0.00001 -0.00059 0.00013 -0.00046 3.12565 D52 -0.00003 0.00000 0.00003 0.00000 0.00003 0.00000 D53 0.00004 0.00000 -0.00022 0.00012 -0.00011 -0.00006 D54 -2.12423 0.00002 0.00011 0.00018 0.00030 -2.12393 D55 2.09296 0.00000 -0.00015 0.00021 0.00006 2.09302 D56 -2.09292 0.00000 -0.00035 0.00008 -0.00027 -2.09319 D57 2.06599 0.00002 -0.00002 0.00015 0.00013 2.06612 D58 -0.00001 0.00000 -0.00028 0.00017 -0.00011 -0.00011 D59 2.12433 -0.00002 -0.00064 0.00010 -0.00054 2.12378 D60 0.00006 0.00000 -0.00031 0.00017 -0.00014 -0.00008 D61 -2.06594 -0.00002 -0.00057 0.00019 -0.00038 -2.06632 D62 0.00670 -0.00006 -0.00160 0.00003 -0.00158 0.00512 D63 3.13704 0.00001 0.00018 0.00020 0.00039 3.13743 D64 -0.00667 0.00006 0.00151 -0.00001 0.00150 -0.00517 D65 -3.13682 -0.00002 -0.00051 -0.00003 -0.00054 -3.13736 D66 0.00008 0.00000 -0.00020 0.00006 -0.00014 -0.00006 D67 2.12377 0.00002 0.00009 0.00006 0.00015 2.12392 D68 -2.12372 0.00006 0.00055 -0.00005 0.00050 -2.12322 D69 -2.12370 -0.00002 -0.00049 0.00011 -0.00039 -2.12409 D70 -0.00001 0.00000 -0.00019 0.00010 -0.00009 -0.00011 D71 2.03568 0.00004 0.00026 0.00000 0.00026 2.03594 D72 2.12385 -0.00006 -0.00089 0.00013 -0.00076 2.12309 D73 -2.03565 -0.00004 -0.00059 0.00013 -0.00046 -2.03611 D74 0.00004 0.00000 -0.00013 0.00002 -0.00011 -0.00007 D75 2.07911 0.00003 0.00074 -0.00001 0.00073 2.07983 D76 -1.05015 -0.00006 -0.00122 -0.00021 -0.00143 -1.05158 D77 -2.09968 0.00003 0.00094 -0.00013 0.00081 -2.09886 D78 1.05426 -0.00005 -0.00102 -0.00032 -0.00134 1.05291 D79 -0.00393 0.00004 0.00102 -0.00003 0.00099 -0.00293 D80 -3.13318 -0.00005 -0.00094 -0.00023 -0.00116 -3.13434 D81 -2.07916 -0.00003 -0.00047 -0.00008 -0.00054 -2.07970 D82 1.04988 0.00006 0.00175 -0.00005 0.00169 1.05158 D83 0.00385 -0.00004 -0.00079 -0.00001 -0.00080 0.00305 D84 3.13290 0.00006 0.00142 0.00002 0.00144 3.13433 D85 2.09968 -0.00004 -0.00066 0.00001 -0.00065 2.09903 D86 -1.05447 0.00005 0.00156 0.00003 0.00159 -1.05288 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.002092 0.001800 NO RMS Displacement 0.000426 0.001200 YES Predicted change in Energy=-6.564483D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.116861 -1.297335 -0.037657 2 6 0 -1.117633 1.296811 -0.038697 3 1 0 -1.132098 -2.389641 -0.062693 4 1 0 -1.133529 2.389086 -0.064595 5 6 0 -2.335531 -0.670341 -0.683162 6 1 0 -3.137269 -1.279627 -1.091347 7 6 0 -2.335923 0.668564 -0.683711 8 1 0 -3.138019 1.277043 -1.092395 9 6 0 -1.038025 -0.777288 1.426011 10 1 0 -1.895277 -1.166443 1.983315 11 1 0 -0.141149 -1.174778 1.915047 12 6 0 -1.038543 0.777977 1.425398 13 1 0 -0.141975 1.176447 1.914196 14 1 0 -1.896117 1.167000 1.982299 15 8 0 2.152878 0.000728 0.160988 16 6 0 0.123359 0.769697 -0.828125 17 1 0 0.109615 1.192123 -1.837623 18 6 0 0.123801 -0.770112 -0.827561 19 1 0 0.110191 -1.193311 -1.836733 20 6 0 1.447839 1.151031 -0.185612 21 6 0 1.448533 -1.150227 -0.184866 22 8 0 1.888922 2.242260 0.035655 23 8 0 1.890247 -2.241044 0.037176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.594147 0.000000 3 H 1.092698 3.686558 0.000000 4 H 3.686558 1.092697 4.778727 0.000000 5 C 1.514910 2.401728 2.188429 3.344776 0.000000 6 H 2.278733 3.438755 2.512164 4.304492 1.086567 7 C 2.401719 1.514915 3.344768 2.188436 1.338905 8 H 3.438746 2.278734 4.304483 2.512169 2.145638 9 C 1.555310 2.540393 2.196536 3.500993 2.478622 10 H 2.169653 3.280379 2.502959 4.173246 2.747733 11 H 2.186342 3.298392 2.523753 4.195822 3.438089 12 C 2.540391 1.555319 3.500995 2.196537 2.868070 13 H 3.298444 2.186364 4.195880 2.523745 3.868925 14 H 3.280307 2.169634 4.173178 2.502960 3.267046 15 O 3.523581 3.523627 4.068779 4.068858 4.616138 16 C 2.536851 1.562405 3.484749 2.187502 2.853220 17 H 3.307797 2.180191 4.185840 2.474218 3.283336 18 C 1.562420 2.536856 2.187505 3.484757 2.465587 19 H 2.180172 3.307748 2.474208 4.185795 2.754230 20 C 3.548813 2.573807 4.382640 2.865464 4.228338 21 C 2.573822 3.548884 2.865437 4.382722 3.846782 22 O 4.644227 3.152582 5.530889 3.027675 5.181307 23 O 3.152600 4.644299 3.027643 5.530974 4.565434 6 7 8 9 10 6 H 0.000000 7 C 2.145640 0.000000 8 H 2.556670 1.086567 0.000000 9 C 3.316061 2.868092 3.869447 0.000000 10 H 3.317966 3.267177 4.120076 1.094034 0.000000 11 H 4.245719 3.868912 4.902791 1.096148 1.755476 12 C 3.869417 2.478609 3.316044 1.555265 2.196824 13 H 4.902792 3.438091 4.245703 2.204158 2.927111 14 H 4.119920 2.747631 3.317857 2.196824 2.333444 15 O 5.585097 4.616151 5.585117 3.519581 4.590286 16 C 3.860144 2.465594 3.311167 2.970371 3.965820 17 H 4.148341 2.754321 3.333122 3.980825 4.917519 18 C 3.311158 2.853196 3.860110 2.535444 3.483501 19 H 3.333024 3.283217 4.148199 3.483816 4.314556 20 C 5.267985 3.846782 4.676348 3.534864 4.609919 21 C 4.676327 4.228352 5.267990 2.986131 3.985266 22 O 6.239905 4.565448 5.241591 4.429196 5.452779 23 O 5.241546 5.181313 6.239897 3.556152 4.390036 11 12 13 14 15 11 H 0.000000 12 C 2.204160 0.000000 13 H 2.351225 1.096147 0.000000 14 H 2.927176 1.094034 1.755490 0.000000 15 O 3.117867 3.519661 3.118076 4.590395 0.000000 16 C 3.372824 2.535439 2.784990 3.483478 2.385079 17 H 4.443831 3.483833 3.760278 4.314556 3.096577 18 C 2.784933 2.970429 3.372975 3.965828 2.385073 19 H 3.760235 3.980837 4.443963 4.917453 3.096641 20 C 3.513835 2.986071 2.633884 3.985240 1.392985 21 C 2.633881 3.535035 3.514141 4.610080 1.392987 22 O 4.396527 3.556060 2.964695 4.390003 2.260496 23 O 2.964775 4.429385 4.396859 5.452964 2.260497 16 17 18 19 20 16 C 0.000000 17 H 1.094403 0.000000 18 C 1.539810 2.206987 0.000000 19 H 2.207003 2.385434 1.094399 0.000000 20 C 1.520686 2.126423 2.419910 3.164086 0.000000 21 C 2.419913 3.164003 1.520678 2.126424 2.301258 22 O 2.455965 2.788887 3.596551 4.298006 1.197620 23 O 3.596554 4.297924 2.455960 2.788884 3.428050 21 22 23 21 C 0.000000 22 O 3.428052 0.000000 23 O 1.197620 4.483304 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 -1.117453 -1.297099 -0.038646 2 6 0 -1.117555 1.297048 -0.038816 3 1 0 -1.132952 -2.389392 -0.064060 4 1 0 -1.133149 2.389335 -0.064360 5 6 0 -2.335469 -0.669574 -0.684867 6 1 0 -3.137053 -1.278516 -1.093866 7 6 0 -2.335515 0.669331 -0.684967 8 1 0 -3.137143 1.278154 -1.094057 9 6 0 -1.039596 -0.777563 1.425256 10 1 0 -1.897372 -1.166684 1.981778 11 1 0 -0.143195 -1.175448 1.914841 12 6 0 -1.039713 0.777702 1.425164 13 1 0 -0.143414 1.175776 1.914778 14 1 0 -1.897610 1.166760 1.981543 15 8 0 2.152469 0.000054 0.162922 16 6 0 0.123902 0.769878 -0.827476 17 1 0 0.111035 1.192645 -1.836843 18 6 0 0.123946 -0.769932 -0.827429 19 1 0 0.110995 -1.192788 -1.836752 20 6 0 1.447991 1.150654 -0.183828 21 6 0 1.448091 -1.150604 -0.183853 22 8 0 1.889186 2.241695 0.038140 23 8 0 1.889354 -2.241609 0.038158 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2702591 0.9073686 0.6735633 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 832.4207513403 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.50D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Exo Cycloaddtion Opt DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000041 -0.000103 -0.000035 Ang= 0.01 deg. 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(RB3LYP) = -612.755785491 A.U. after 8 cycles NFock= 8 Conv=0.25D-08 -V/T= 2.0091 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 0.000011587 0.000003189 0.000012343 2 6 0.000007003 -0.000006982 0.000015694 3 1 -0.000002214 -0.000000313 -0.000000244 4 1 -0.000002221 0.000000697 -0.000001197 5 6 -0.000004090 0.000004924 -0.000005537 6 1 0.000000221 -0.000001290 0.000001896 7 6 -0.000004579 -0.000002705 -0.000005244 8 1 -0.000000144 0.000001476 0.000002049 9 6 -0.000002887 -0.000011270 -0.000003239 10 1 -0.000000651 0.000003062 0.000003707 11 1 0.000002850 0.000000611 -0.000001681 12 6 -0.000005220 0.000010882 -0.000007774 13 1 0.000002811 0.000000814 -0.000002029 14 1 0.000000921 -0.000003529 0.000006111 15 8 -0.000000895 -0.000000361 -0.000000074 16 6 0.000001917 0.000000254 -0.000004762 17 1 0.000001228 -0.000001564 -0.000001193 18 6 -0.000005256 -0.000001234 -0.000004527 19 1 0.000002460 0.000003121 -0.000004103 20 6 0.000001207 -0.000004093 -0.000010232 21 6 -0.000004713 0.000004590 0.000006825 22 8 -0.000001015 0.000002125 0.000004501 23 8 0.000001680 -0.000002403 -0.000001291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015694 RMS 0.000004824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005992 RMS 0.000001814 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.73D-07 DEPred=-6.56D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 5.47D-03 DXMaxT set to 1.50D-01 ITU= 0 -1 0 0 Eigenvalues --- 0.00327 0.00532 0.00790 0.01091 0.01142 Eigenvalues --- 0.01647 0.01868 0.01999 0.02820 0.03061 Eigenvalues --- 0.03470 0.03758 0.04126 0.04388 0.04648 Eigenvalues --- 0.04868 0.04897 0.05089 0.05136 0.05453 Eigenvalues --- 0.05646 0.06261 0.07551 0.07721 0.07759 Eigenvalues --- 0.07857 0.08077 0.08899 0.09479 0.10518 Eigenvalues --- 0.12300 0.15752 0.15864 0.16006 0.19093 Eigenvalues --- 0.21744 0.23151 0.24052 0.24972 0.24999 Eigenvalues --- 0.25476 0.25786 0.26436 0.27971 0.28095 Eigenvalues --- 0.29134 0.30120 0.30456 0.34111 0.34199 Eigenvalues --- 0.34283 0.34312 0.34351 0.34358 0.34503 Eigenvalues --- 0.34504 0.35212 0.35213 0.42987 0.45477 Eigenvalues --- 0.51410 1.06010 1.06022 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.90364 0.02149 0.02877 0.04611 Iteration 1 RMS(Cart)= 0.00005950 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06490 0.00000 0.00000 0.00000 0.00000 2.06490 R2 2.86277 0.00001 -0.00001 0.00002 0.00002 2.86278 R3 2.93911 0.00000 0.00002 -0.00003 -0.00001 2.93910 R4 2.95255 0.00000 0.00001 -0.00001 0.00000 2.95255 R5 2.06490 0.00000 0.00000 0.00000 0.00000 2.06490 R6 2.86277 0.00000 -0.00001 0.00002 0.00001 2.86278 R7 2.93913 0.00000 0.00002 -0.00004 -0.00002 2.93911 R8 2.95252 0.00000 0.00000 0.00001 0.00001 2.95253 R9 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 R10 2.53016 0.00000 0.00000 -0.00001 -0.00001 2.53016 R11 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 R12 2.06743 0.00000 0.00000 0.00001 0.00000 2.06743 R13 2.07142 0.00000 0.00000 0.00000 0.00000 2.07142 R14 2.93903 0.00000 -0.00001 0.00002 0.00001 2.93904 R15 2.07142 0.00000 0.00000 0.00000 0.00000 2.07142 R16 2.06743 0.00000 0.00000 0.00000 0.00000 2.06743 R17 2.63236 0.00000 0.00000 0.00000 0.00000 2.63236 R18 2.63236 0.00000 0.00000 0.00000 0.00000 2.63236 R19 2.06812 0.00000 0.00000 0.00000 0.00000 2.06812 R20 2.90982 0.00000 0.00000 0.00000 0.00000 2.90982 R21 2.87368 0.00000 0.00000 -0.00001 -0.00001 2.87367 R22 2.06811 0.00000 0.00000 0.00001 0.00001 2.06812 R23 2.87366 0.00000 0.00000 0.00000 0.00000 2.87366 R24 2.26317 0.00000 0.00000 0.00000 0.00000 2.26318 R25 2.26317 0.00000 0.00000 0.00000 0.00000 2.26318 A1 1.97442 0.00000 0.00001 -0.00003 -0.00002 1.97440 A2 1.93533 0.00000 -0.00001 0.00000 0.00000 1.93533 A3 1.91432 0.00000 0.00000 0.00001 0.00001 1.91433 A4 1.87904 0.00000 0.00000 0.00002 0.00002 1.87905 A5 1.85845 0.00000 0.00001 0.00000 0.00001 1.85846 A6 1.89937 0.00000 -0.00001 0.00000 -0.00001 1.89936 A7 1.97442 0.00000 0.00001 -0.00003 -0.00003 1.97440 A8 1.93532 0.00000 -0.00001 0.00001 0.00000 1.93533 A9 1.91434 0.00000 0.00000 0.00000 0.00000 1.91434 A10 1.87901 0.00000 -0.00001 0.00004 0.00003 1.87904 A11 1.85847 0.00000 0.00002 -0.00003 -0.00001 1.85846 A12 1.89937 0.00000 0.00000 0.00001 0.00001 1.89938 A13 2.11948 0.00000 0.00001 -0.00002 -0.00001 2.11947 A14 1.99796 0.00000 0.00000 0.00000 0.00000 1.99796 A15 2.16563 0.00000 -0.00001 0.00002 0.00001 2.16564 A16 1.99797 0.00000 0.00000 -0.00001 -0.00001 1.99796 A17 2.11947 0.00000 0.00001 -0.00001 0.00000 2.11947 A18 2.16563 0.00000 -0.00001 0.00002 0.00002 2.16565 A19 1.89730 0.00000 0.00000 0.00004 0.00005 1.89735 A20 1.91779 0.00000 -0.00002 0.00000 -0.00002 1.91777 A21 1.91132 0.00000 0.00000 -0.00001 -0.00001 1.91131 A22 1.85967 0.00000 0.00001 0.00001 0.00002 1.85968 A23 1.93440 0.00000 0.00000 -0.00002 -0.00001 1.93439 A24 1.94236 0.00000 0.00001 -0.00002 -0.00001 1.94235 A25 1.91131 0.00000 0.00000 0.00000 0.00000 1.91131 A26 1.91782 0.00000 -0.00001 -0.00002 -0.00003 1.91778 A27 1.89726 0.00001 0.00000 0.00007 0.00006 1.89733 A28 1.94236 0.00000 0.00001 -0.00002 -0.00001 1.94235 A29 1.93440 0.00000 0.00000 -0.00002 -0.00002 1.93438 A30 1.85969 0.00000 0.00001 -0.00001 0.00000 1.85969 A31 1.94401 0.00000 0.00000 -0.00001 0.00000 1.94400 A32 1.90273 0.00000 0.00002 0.00001 0.00003 1.90276 A33 1.91497 0.00000 0.00000 -0.00001 -0.00001 1.91496 A34 1.97547 0.00000 -0.00003 0.00001 -0.00002 1.97545 A35 1.96744 0.00000 -0.00001 0.00001 0.00000 1.96744 A36 1.87956 0.00000 0.00002 -0.00002 0.00000 1.87956 A37 1.82385 0.00000 0.00000 0.00000 0.00000 1.82385 A38 1.91495 0.00000 0.00000 0.00000 0.00000 1.91495 A39 1.90269 0.00000 0.00002 0.00004 0.00005 1.90274 A40 1.97548 0.00000 -0.00004 -0.00002 -0.00005 1.97543 A41 1.96747 0.00000 -0.00001 -0.00001 -0.00002 1.96745 A42 1.82386 0.00000 0.00000 -0.00001 -0.00001 1.82385 A43 1.87958 0.00000 0.00003 0.00000 0.00002 1.87960 A44 1.91653 0.00000 0.00000 0.00000 0.00000 1.91653 A45 2.11770 0.00000 0.00000 0.00000 0.00000 2.11769 A46 2.24892 0.00000 0.00000 0.00000 0.00000 2.24891 A47 1.91653 0.00000 0.00000 0.00001 0.00001 1.91653 A48 2.11770 0.00000 0.00000 0.00000 0.00000 2.11769 A49 2.24892 0.00000 0.00000 0.00000 0.00000 2.24892 D1 0.03063 0.00000 0.00003 -0.00001 0.00003 0.03065 D2 -3.12643 0.00000 0.00000 -0.00003 -0.00003 -3.12645 D3 -2.11396 0.00000 0.00004 -0.00001 0.00003 -2.11393 D4 1.01218 0.00000 0.00000 -0.00003 -0.00002 1.01215 D5 2.13461 0.00000 0.00005 -0.00002 0.00003 2.13464 D6 -1.02244 0.00000 0.00001 -0.00004 -0.00003 -1.02247 D7 -1.01197 0.00000 0.00001 -0.00002 0.00000 -1.01198 D8 1.01696 0.00000 0.00001 0.00002 0.00003 1.01699 D9 -3.12768 0.00000 0.00001 -0.00002 -0.00001 -3.12769 D10 1.15643 0.00000 0.00001 -0.00003 -0.00002 1.15641 D11 -3.09783 0.00000 0.00001 0.00000 0.00001 -3.09781 D12 -0.95928 0.00000 0.00001 -0.00004 -0.00003 -0.95930 D13 -3.11908 0.00000 0.00002 -0.00002 -0.00001 -3.11909 D14 -1.09015 0.00000 0.00002 0.00001 0.00003 -1.09012 D15 1.04840 0.00000 0.00002 -0.00003 -0.00001 1.04839 D16 3.11262 0.00000 0.00002 -0.00008 -0.00006 3.11256 D17 0.95029 0.00000 0.00002 -0.00009 -0.00007 0.95022 D18 -1.14099 0.00000 0.00000 -0.00010 -0.00010 -1.14109 D19 0.97040 0.00000 0.00000 -0.00005 -0.00004 0.97035 D20 -1.19193 0.00000 0.00000 -0.00006 -0.00006 -1.19199 D21 2.99997 0.00000 -0.00002 -0.00006 -0.00008 2.99989 D22 -1.05058 0.00000 0.00001 -0.00007 -0.00007 -1.05065 D23 3.07027 0.00000 0.00000 -0.00008 -0.00008 3.07020 D24 0.97899 0.00000 -0.00002 -0.00009 -0.00011 0.97889 D25 3.12646 0.00000 0.00001 -0.00003 -0.00002 3.12644 D26 -0.03061 0.00000 -0.00003 0.00000 -0.00003 -0.03064 D27 -1.01216 0.00000 -0.00001 -0.00001 -0.00002 -1.01218 D28 2.11395 0.00000 -0.00005 0.00002 -0.00003 2.11392 D29 1.02245 0.00000 -0.00001 0.00001 0.00000 1.02245 D30 -2.13463 0.00000 -0.00005 0.00004 -0.00001 -2.13464 D31 3.12774 0.00000 0.00001 -0.00006 -0.00004 3.12770 D32 -1.01689 0.00000 0.00002 -0.00009 -0.00008 -1.01696 D33 1.01206 0.00000 0.00002 -0.00007 -0.00006 1.01201 D34 0.95936 0.00000 0.00002 -0.00005 -0.00003 0.95933 D35 3.09792 0.00000 0.00002 -0.00008 -0.00006 3.09786 D36 -1.15632 0.00000 0.00002 -0.00006 -0.00004 -1.15636 D37 -1.04832 0.00000 0.00001 -0.00004 -0.00004 -1.04835 D38 1.09024 0.00000 0.00001 -0.00008 -0.00007 1.09017 D39 3.11919 0.00000 0.00001 -0.00006 -0.00005 3.11914 D40 -0.95022 0.00000 0.00000 -0.00003 -0.00003 -0.95024 D41 -3.11255 0.00000 0.00000 -0.00004 -0.00003 -3.11258 D42 1.14107 0.00000 0.00002 -0.00004 -0.00002 1.14105 D43 1.19203 0.00000 0.00002 -0.00009 -0.00007 1.19196 D44 -0.97031 0.00000 0.00002 -0.00009 -0.00007 -0.97038 D45 -2.99987 0.00000 0.00004 -0.00010 -0.00006 -2.99993 D46 -3.07020 0.00000 0.00001 -0.00005 -0.00003 -3.07023 D47 1.05065 0.00000 0.00001 -0.00006 -0.00004 1.05061 D48 -0.97892 0.00000 0.00003 -0.00006 -0.00002 -0.97894 D49 -0.00002 0.00000 0.00000 0.00004 0.00004 0.00002 D50 -3.12566 0.00000 0.00004 0.00001 0.00005 -3.12561 D51 3.12565 0.00000 -0.00004 0.00002 -0.00002 3.12563 D52 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D53 -0.00006 0.00000 -0.00002 0.00007 0.00005 -0.00002 D54 -2.12393 0.00000 -0.00001 0.00010 0.00010 -2.12384 D55 2.09302 0.00000 -0.00002 0.00013 0.00011 2.09313 D56 -2.09319 0.00000 -0.00002 0.00003 0.00000 -2.09319 D57 2.06612 0.00000 -0.00001 0.00007 0.00005 2.06618 D58 -0.00011 0.00000 -0.00003 0.00010 0.00007 -0.00004 D59 2.12378 0.00000 -0.00004 0.00004 0.00000 2.12378 D60 -0.00008 0.00000 -0.00003 0.00008 0.00005 -0.00003 D61 -2.06632 0.00000 -0.00004 0.00011 0.00007 -2.06625 D62 0.00512 0.00000 -0.00001 0.00005 0.00004 0.00516 D63 3.13743 0.00000 -0.00005 -0.00019 -0.00024 3.13719 D64 -0.00517 0.00000 0.00000 0.00004 0.00004 -0.00512 D65 -3.13736 0.00000 0.00003 -0.00017 -0.00014 -3.13750 D66 -0.00006 0.00000 -0.00002 0.00010 0.00008 0.00002 D67 2.12392 0.00000 0.00000 0.00014 0.00014 2.12405 D68 -2.12322 0.00000 0.00003 0.00012 0.00015 -2.12307 D69 -2.12409 0.00000 -0.00003 0.00009 0.00005 -2.12403 D70 -0.00011 0.00000 -0.00002 0.00013 0.00011 0.00000 D71 2.03594 0.00000 0.00001 0.00011 0.00012 2.03606 D72 2.12309 0.00000 -0.00005 0.00011 0.00005 2.12314 D73 -2.03611 0.00000 -0.00004 0.00015 0.00011 -2.03601 D74 -0.00007 0.00000 -0.00001 0.00013 0.00012 0.00005 D75 2.07983 0.00000 0.00000 -0.00012 -0.00013 2.07971 D76 -1.05158 0.00000 0.00004 0.00014 0.00018 -1.05140 D77 -2.09886 0.00000 0.00001 -0.00012 -0.00010 -2.09896 D78 1.05291 0.00000 0.00006 0.00015 0.00020 1.05312 D79 -0.00293 0.00000 0.00001 -0.00012 -0.00010 -0.00304 D80 -3.13434 0.00000 0.00006 0.00014 0.00020 -3.13414 D81 -2.07970 0.00000 0.00003 -0.00010 -0.00007 -2.07977 D82 1.05158 0.00000 0.00000 0.00014 0.00013 1.05171 D83 0.00305 0.00000 0.00001 -0.00011 -0.00010 0.00295 D84 3.13433 0.00000 -0.00002 0.00013 0.00010 3.13443 D85 2.09903 0.00000 0.00001 -0.00013 -0.00012 2.09891 D86 -1.05288 0.00000 -0.00002 0.00010 0.00009 -1.05279 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000265 0.001800 YES RMS Displacement 0.000059 0.001200 YES Predicted change in Energy=-4.289623D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.0927 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5149 -DE/DX = 0.0 ! ! R3 R(1,9) 1.5553 -DE/DX = 0.0 ! ! R4 R(1,18) 1.5624 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0927 -DE/DX = 0.0 ! ! R6 R(2,7) 1.5149 -DE/DX = 0.0 ! ! R7 R(2,12) 1.5553 -DE/DX = 0.0 ! ! R8 R(2,16) 1.5624 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0866 -DE/DX = 0.0 ! ! R10 R(5,7) 1.3389 -DE/DX = 0.0 ! ! R11 R(7,8) 1.0866 -DE/DX = 0.0 ! ! R12 R(9,10) 1.094 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0961 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5553 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0961 -DE/DX = 0.0 ! ! R16 R(12,14) 1.094 -DE/DX = 0.0 ! ! R17 R(15,20) 1.393 -DE/DX = 0.0 ! ! R18 R(15,21) 1.393 -DE/DX = 0.0 ! ! R19 R(16,17) 1.0944 -DE/DX = 0.0 ! ! R20 R(16,18) 1.5398 -DE/DX = 0.0 ! ! R21 R(16,20) 1.5207 -DE/DX = 0.0 ! ! R22 R(18,19) 1.0944 -DE/DX = 0.0 ! ! R23 R(18,21) 1.5207 -DE/DX = 0.0 ! ! R24 R(20,22) 1.1976 -DE/DX = 0.0 ! ! R25 R(21,23) 1.1976 -DE/DX = 0.0 ! ! A1 A(3,1,5) 113.1259 -DE/DX = 0.0 ! ! A2 A(3,1,9) 110.8865 -DE/DX = 0.0 ! ! A3 A(3,1,18) 109.6825 -DE/DX = 0.0 ! ! A4 A(5,1,9) 107.6608 -DE/DX = 0.0 ! ! A5 A(5,1,18) 106.4814 -DE/DX = 0.0 ! ! A6 A(9,1,18) 108.826 -DE/DX = 0.0 ! ! A7 A(4,2,7) 113.1262 -DE/DX = 0.0 ! ! A8 A(4,2,12) 110.8859 -DE/DX = 0.0 ! ! A9 A(4,2,16) 109.6834 -DE/DX = 0.0 ! ! A10 A(7,2,12) 107.6593 -DE/DX = 0.0 ! ! A11 A(7,2,16) 106.4823 -DE/DX = 0.0 ! ! A12 A(12,2,16) 108.826 -DE/DX = 0.0 ! ! A13 A(1,5,6) 121.4372 -DE/DX = 0.0 ! ! A14 A(1,5,7) 114.4748 -DE/DX = 0.0 ! ! A15 A(6,5,7) 124.0816 -DE/DX = 0.0 ! ! A16 A(2,7,5) 114.4751 -DE/DX = 0.0 ! ! A17 A(2,7,8) 121.437 -DE/DX = 0.0 ! ! A18 A(5,7,8) 124.0815 -DE/DX = 0.0 ! ! A19 A(1,9,10) 108.7073 -DE/DX = 0.0 ! ! A20 A(1,9,11) 109.8816 -DE/DX = 0.0 ! ! A21 A(1,9,12) 109.5106 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.551 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.833 -DE/DX = 0.0 ! ! A24 A(11,9,12) 111.289 -DE/DX = 0.0 ! ! A25 A(2,12,9) 109.5102 -DE/DX = 0.0 ! ! A26 A(2,12,13) 109.8828 -DE/DX = 0.0 ! ! A27 A(2,12,14) 108.7052 -DE/DX = 0.0 ! ! A28 A(9,12,13) 111.2889 -DE/DX = 0.0 ! ! A29 A(9,12,14) 110.8331 -DE/DX = 0.0 ! ! A30 A(13,12,14) 106.5523 -DE/DX = 0.0 ! ! A31 A(20,15,21) 111.3833 -DE/DX = 0.0 ! ! A32 A(2,16,17) 109.0182 -DE/DX = 0.0 ! ! A33 A(2,16,18) 109.7195 -DE/DX = 0.0 ! ! A34 A(2,16,20) 113.1861 -DE/DX = 0.0 ! ! A35 A(17,16,18) 112.7262 -DE/DX = 0.0 ! ! A36 A(17,16,20) 107.691 -DE/DX = 0.0 ! ! A37 A(18,16,20) 104.4988 -DE/DX = 0.0 ! ! A38 A(1,18,16) 109.7184 -DE/DX = 0.0 ! ! A39 A(1,18,19) 109.016 -DE/DX = 0.0 ! ! A40 A(1,18,21) 113.1867 -DE/DX = 0.0 ! ! A41 A(16,18,19) 112.7278 -DE/DX = 0.0 ! ! A42 A(16,18,21) 104.4994 -DE/DX = 0.0 ! ! A43 A(19,18,21) 107.6919 -DE/DX = 0.0 ! ! A44 A(15,20,16) 109.8089 -DE/DX = 0.0 ! ! A45 A(15,20,22) 121.3352 -DE/DX = 0.0 ! ! A46 A(16,20,22) 128.8533 -DE/DX = 0.0 ! ! A47 A(15,21,18) 109.8088 -DE/DX = 0.0 ! ! A48 A(15,21,23) 121.335 -DE/DX = 0.0 ! ! A49 A(18,21,23) 128.8535 -DE/DX = 0.0 ! ! D1 D(3,1,5,6) 1.7548 -DE/DX = 0.0 ! ! D2 D(3,1,5,7) -179.131 -DE/DX = 0.0 ! ! D3 D(9,1,5,6) -121.1208 -DE/DX = 0.0 ! ! D4 D(9,1,5,7) 57.9934 -DE/DX = 0.0 ! ! D5 D(18,1,5,6) 122.3044 -DE/DX = 0.0 ! ! D6 D(18,1,5,7) -58.5814 -DE/DX = 0.0 ! ! D7 D(3,1,9,10) -57.9818 -DE/DX = 0.0 ! ! D8 D(3,1,9,11) 58.2675 -DE/DX = 0.0 ! ! D9 D(3,1,9,12) -179.2027 -DE/DX = 0.0 ! ! D10 D(5,1,9,10) 66.2584 -DE/DX = 0.0 ! ! D11 D(5,1,9,11) -177.4924 -DE/DX = 0.0 ! ! D12 D(5,1,9,12) -54.9625 -DE/DX = 0.0 ! ! D13 D(18,1,9,10) -178.7103 -DE/DX = 0.0 ! ! D14 D(18,1,9,11) -62.461 -DE/DX = 0.0 ! ! D15 D(18,1,9,12) 60.0688 -DE/DX = 0.0 ! ! D16 D(3,1,18,16) 178.3398 -DE/DX = 0.0 ! ! D17 D(3,1,18,19) 54.4475 -DE/DX = 0.0 ! ! D18 D(3,1,18,21) -65.3741 -DE/DX = 0.0 ! ! D19 D(5,1,18,16) 55.5997 -DE/DX = 0.0 ! ! D20 D(5,1,18,19) -68.2926 -DE/DX = 0.0 ! ! D21 D(5,1,18,21) 171.8858 -DE/DX = 0.0 ! ! D22 D(9,1,18,16) -60.194 -DE/DX = 0.0 ! ! D23 D(9,1,18,19) 175.9138 -DE/DX = 0.0 ! ! D24 D(9,1,18,21) 56.0921 -DE/DX = 0.0 ! ! D25 D(4,2,7,5) 179.1332 -DE/DX = 0.0 ! ! D26 D(4,2,7,8) -1.7538 -DE/DX = 0.0 ! ! D27 D(12,2,7,5) -57.9927 -DE/DX = 0.0 ! ! D28 D(12,2,7,8) 121.1203 -DE/DX = 0.0 ! ! D29 D(16,2,7,5) 58.5818 -DE/DX = 0.0 ! ! D30 D(16,2,7,8) -122.3052 -DE/DX = 0.0 ! ! D31 D(4,2,12,9) 179.2065 -DE/DX = 0.0 ! ! D32 D(4,2,12,13) -58.2633 -DE/DX = 0.0 ! ! D33 D(4,2,12,14) 57.987 -DE/DX = 0.0 ! ! D34 D(7,2,12,9) 54.9674 -DE/DX = 0.0 ! ! D35 D(7,2,12,13) 177.4976 -DE/DX = 0.0 ! ! D36 D(7,2,12,14) -66.2521 -DE/DX = 0.0 ! ! D37 D(16,2,12,9) -60.0643 -DE/DX = 0.0 ! ! D38 D(16,2,12,13) 62.466 -DE/DX = 0.0 ! ! D39 D(16,2,12,14) 178.7162 -DE/DX = 0.0 ! ! D40 D(4,2,16,17) -54.4433 -DE/DX = 0.0 ! ! D41 D(4,2,16,18) -178.3359 -DE/DX = 0.0 ! ! D42 D(4,2,16,20) 65.3784 -DE/DX = 0.0 ! ! D43 D(7,2,16,17) 68.2982 -DE/DX = 0.0 ! ! D44 D(7,2,16,18) -55.5944 -DE/DX = 0.0 ! ! D45 D(7,2,16,20) -171.8801 -DE/DX = 0.0 ! ! D46 D(12,2,16,17) -175.9095 -DE/DX = 0.0 ! ! D47 D(12,2,16,18) 60.1979 -DE/DX = 0.0 ! ! D48 D(12,2,16,20) -56.0878 -DE/DX = 0.0 ! ! D49 D(1,5,7,2) -0.0011 -DE/DX = 0.0 ! ! D50 D(1,5,7,8) -179.0874 -DE/DX = 0.0 ! ! D51 D(6,5,7,2) 179.0863 -DE/DX = 0.0 ! ! D52 D(6,5,7,8) 0.0001 -DE/DX = 0.0 ! ! D53 D(1,9,12,2) -0.0037 -DE/DX = 0.0 ! ! D54 D(1,9,12,13) -121.6923 -DE/DX = 0.0 ! ! D55 D(1,9,12,14) 119.9211 -DE/DX = 0.0 ! ! D56 D(10,9,12,2) -119.9312 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) 118.3802 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) -0.0064 -DE/DX = 0.0 ! ! D59 D(11,9,12,2) 121.6838 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) -0.0049 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) -118.3915 -DE/DX = 0.0 ! ! D62 D(21,15,20,16) 0.2933 -DE/DX = 0.0 ! ! D63 D(21,15,20,22) 179.7614 -DE/DX = 0.0 ! ! D64 D(20,15,21,18) -0.296 -DE/DX = 0.0 ! ! D65 D(20,15,21,23) -179.7573 -DE/DX = 0.0 ! ! D66 D(2,16,18,1) -0.0035 -DE/DX = 0.0 ! ! D67 D(2,16,18,19) 121.6916 -DE/DX = 0.0 ! ! D68 D(2,16,18,21) -121.6516 -DE/DX = 0.0 ! ! D69 D(17,16,18,1) -121.7013 -DE/DX = 0.0 ! ! D70 D(17,16,18,19) -0.0062 -DE/DX = 0.0 ! ! D71 D(17,16,18,21) 116.6506 -DE/DX = 0.0 ! ! D72 D(20,16,18,1) 121.6441 -DE/DX = 0.0 ! ! D73 D(20,16,18,19) -116.6608 -DE/DX = 0.0 ! ! D74 D(20,16,18,21) -0.004 -DE/DX = 0.0 ! ! D75 D(2,16,20,15) 119.1657 -DE/DX = 0.0 ! ! D76 D(2,16,20,22) -60.2509 -DE/DX = 0.0 ! ! D77 D(17,16,20,15) -120.2559 -DE/DX = 0.0 ! ! D78 D(17,16,20,22) 60.3275 -DE/DX = 0.0 ! ! D79 D(18,16,20,15) -0.1681 -DE/DX = 0.0 ! ! D80 D(18,16,20,22) -179.5847 -DE/DX = 0.0 ! ! D81 D(1,18,21,15) -119.1582 -DE/DX = 0.0 ! ! D82 D(1,18,21,23) 60.2509 -DE/DX = 0.0 ! ! D83 D(16,18,21,15) 0.175 -DE/DX = 0.0 ! ! D84 D(16,18,21,23) 179.584 -DE/DX = 0.0 ! ! D85 D(19,18,21,15) 120.2653 -DE/DX = 0.0 ! ! D86 D(19,18,21,23) -60.3256 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.116861 -1.297335 -0.037657 2 6 0 -1.117633 1.296811 -0.038697 3 1 0 -1.132098 -2.389641 -0.062693 4 1 0 -1.133529 2.389086 -0.064595 5 6 0 -2.335531 -0.670341 -0.683162 6 1 0 -3.137269 -1.279627 -1.091347 7 6 0 -2.335923 0.668564 -0.683711 8 1 0 -3.138019 1.277043 -1.092395 9 6 0 -1.038025 -0.777288 1.426011 10 1 0 -1.895277 -1.166443 1.983315 11 1 0 -0.141149 -1.174778 1.915047 12 6 0 -1.038543 0.777977 1.425398 13 1 0 -0.141975 1.176447 1.914196 14 1 0 -1.896117 1.167000 1.982299 15 8 0 2.152878 0.000728 0.160988 16 6 0 0.123359 0.769697 -0.828125 17 1 0 0.109615 1.192123 -1.837623 18 6 0 0.123801 -0.770112 -0.827561 19 1 0 0.110191 -1.193311 -1.836733 20 6 0 1.447839 1.151031 -0.185612 21 6 0 1.448533 -1.150227 -0.184866 22 8 0 1.888922 2.242260 0.035655 23 8 0 1.890247 -2.241044 0.037176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.594147 0.000000 3 H 1.092698 3.686558 0.000000 4 H 3.686558 1.092697 4.778727 0.000000 5 C 1.514910 2.401728 2.188429 3.344776 0.000000 6 H 2.278733 3.438755 2.512164 4.304492 1.086567 7 C 2.401719 1.514915 3.344768 2.188436 1.338905 8 H 3.438746 2.278734 4.304483 2.512169 2.145638 9 C 1.555310 2.540393 2.196536 3.500993 2.478622 10 H 2.169653 3.280379 2.502959 4.173246 2.747733 11 H 2.186342 3.298392 2.523753 4.195822 3.438089 12 C 2.540391 1.555319 3.500995 2.196537 2.868070 13 H 3.298444 2.186364 4.195880 2.523745 3.868925 14 H 3.280307 2.169634 4.173178 2.502960 3.267046 15 O 3.523581 3.523627 4.068779 4.068858 4.616138 16 C 2.536851 1.562405 3.484749 2.187502 2.853220 17 H 3.307797 2.180191 4.185840 2.474218 3.283336 18 C 1.562420 2.536856 2.187505 3.484757 2.465587 19 H 2.180172 3.307748 2.474208 4.185795 2.754230 20 C 3.548813 2.573807 4.382640 2.865464 4.228338 21 C 2.573822 3.548884 2.865437 4.382722 3.846782 22 O 4.644227 3.152582 5.530889 3.027675 5.181307 23 O 3.152600 4.644299 3.027643 5.530974 4.565434 6 7 8 9 10 6 H 0.000000 7 C 2.145640 0.000000 8 H 2.556670 1.086567 0.000000 9 C 3.316061 2.868092 3.869447 0.000000 10 H 3.317966 3.267177 4.120076 1.094034 0.000000 11 H 4.245719 3.868912 4.902791 1.096148 1.755476 12 C 3.869417 2.478609 3.316044 1.555265 2.196824 13 H 4.902792 3.438091 4.245703 2.204158 2.927111 14 H 4.119920 2.747631 3.317857 2.196824 2.333444 15 O 5.585097 4.616151 5.585117 3.519581 4.590286 16 C 3.860144 2.465594 3.311167 2.970371 3.965820 17 H 4.148341 2.754321 3.333122 3.980825 4.917519 18 C 3.311158 2.853196 3.860110 2.535444 3.483501 19 H 3.333024 3.283217 4.148199 3.483816 4.314556 20 C 5.267985 3.846782 4.676348 3.534864 4.609919 21 C 4.676327 4.228352 5.267990 2.986131 3.985266 22 O 6.239905 4.565448 5.241591 4.429196 5.452779 23 O 5.241546 5.181313 6.239897 3.556152 4.390036 11 12 13 14 15 11 H 0.000000 12 C 2.204160 0.000000 13 H 2.351225 1.096147 0.000000 14 H 2.927176 1.094034 1.755490 0.000000 15 O 3.117867 3.519661 3.118076 4.590395 0.000000 16 C 3.372824 2.535439 2.784990 3.483478 2.385079 17 H 4.443831 3.483833 3.760278 4.314556 3.096577 18 C 2.784933 2.970429 3.372975 3.965828 2.385073 19 H 3.760235 3.980837 4.443963 4.917453 3.096641 20 C 3.513835 2.986071 2.633884 3.985240 1.392985 21 C 2.633881 3.535035 3.514141 4.610080 1.392987 22 O 4.396527 3.556060 2.964695 4.390003 2.260496 23 O 2.964775 4.429385 4.396859 5.452964 2.260497 16 17 18 19 20 16 C 0.000000 17 H 1.094403 0.000000 18 C 1.539810 2.206987 0.000000 19 H 2.207003 2.385434 1.094399 0.000000 20 C 1.520686 2.126423 2.419910 3.164086 0.000000 21 C 2.419913 3.164003 1.520678 2.126424 2.301258 22 O 2.455965 2.788887 3.596551 4.298006 1.197620 23 O 3.596554 4.297924 2.455960 2.788884 3.428050 21 22 23 21 C 0.000000 22 O 3.428052 0.000000 23 O 1.197620 4.483304 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 -1.117453 -1.297099 -0.038646 2 6 0 -1.117555 1.297048 -0.038816 3 1 0 -1.132952 -2.389392 -0.064060 4 1 0 -1.133149 2.389335 -0.064360 5 6 0 -2.335469 -0.669574 -0.684867 6 1 0 -3.137053 -1.278516 -1.093866 7 6 0 -2.335515 0.669331 -0.684967 8 1 0 -3.137143 1.278154 -1.094057 9 6 0 -1.039596 -0.777563 1.425256 10 1 0 -1.897372 -1.166684 1.981778 11 1 0 -0.143195 -1.175448 1.914841 12 6 0 -1.039713 0.777702 1.425164 13 1 0 -0.143414 1.175776 1.914778 14 1 0 -1.897610 1.166760 1.981543 15 8 0 2.152469 0.000054 0.162922 16 6 0 0.123902 0.769878 -0.827476 17 1 0 0.111035 1.192645 -1.836843 18 6 0 0.123946 -0.769932 -0.827429 19 1 0 0.110995 -1.192788 -1.836752 20 6 0 1.447991 1.150654 -0.183828 21 6 0 1.448091 -1.150604 -0.183853 22 8 0 1.889186 2.241695 0.038140 23 8 0 1.889354 -2.241609 0.038158 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2702591 0.9073686 0.6735633 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.22043 -19.16120 -19.16119 -10.33625 -10.33623 Alpha occ. eigenvalues -- -10.22814 -10.22794 -10.21948 -10.21945 -10.20130 Alpha occ. eigenvalues -- -10.20079 -10.20061 -10.20046 -1.13835 -1.07385 Alpha occ. eigenvalues -- -1.03466 -0.89385 -0.79623 -0.78103 -0.75889 Alpha occ. eigenvalues -- -0.68887 -0.63767 -0.63504 -0.60872 -0.56759 Alpha occ. eigenvalues -- -0.54156 -0.51264 -0.51214 -0.48320 -0.46839 Alpha occ. eigenvalues -- -0.46035 -0.43990 -0.43847 -0.42618 -0.42171 Alpha occ. eigenvalues -- -0.40776 -0.40619 -0.40229 -0.37926 -0.37770 Alpha occ. eigenvalues -- -0.33378 -0.33008 -0.32985 -0.32216 -0.30395 Alpha occ. eigenvalues -- -0.27703 -0.26434 Alpha virt. eigenvalues -- -0.03117 -0.00782 0.00139 0.06852 0.09688 Alpha virt. eigenvalues -- 0.10859 0.12219 0.12632 0.14254 0.14454 Alpha virt. eigenvalues -- 0.15694 0.16544 0.17182 0.17864 0.18641 Alpha virt. eigenvalues -- 0.18913 0.20842 0.21273 0.22503 0.24734 Alpha virt. eigenvalues -- 0.25032 0.27228 0.33493 0.33960 0.34175 Alpha virt. eigenvalues -- 0.36545 0.39370 0.41766 0.45279 0.47233 Alpha virt. eigenvalues -- 0.49939 0.52030 0.53935 0.55502 0.57754 Alpha virt. eigenvalues -- 0.58035 0.59495 0.59960 0.61231 0.62184 Alpha virt. eigenvalues -- 0.62474 0.62549 0.63939 0.66104 0.67601 Alpha virt. eigenvalues -- 0.70109 0.70118 0.70216 0.74757 0.75651 Alpha virt. eigenvalues -- 0.77332 0.79172 0.80720 0.81535 0.82991 Alpha virt. eigenvalues -- 0.83153 0.83515 0.84014 0.85495 0.85846 Alpha virt. eigenvalues -- 0.85970 0.87642 0.89149 0.90612 0.94620 Alpha virt. eigenvalues -- 0.94731 0.97308 0.98022 1.00592 1.01372 Alpha virt. eigenvalues -- 1.02123 1.06460 1.07394 1.07650 1.11042 Alpha virt. eigenvalues -- 1.12723 1.17549 1.19633 1.22352 1.24054 Alpha virt. eigenvalues -- 1.28444 1.33085 1.36369 1.39463 1.39564 Alpha virt. eigenvalues -- 1.45516 1.48294 1.52909 1.56839 1.60440 Alpha virt. eigenvalues -- 1.60815 1.62711 1.66304 1.67765 1.68147 Alpha virt. eigenvalues -- 1.70415 1.71801 1.72576 1.72917 1.76188 Alpha virt. eigenvalues -- 1.76450 1.77684 1.78929 1.80593 1.84451 Alpha virt. eigenvalues -- 1.85316 1.86648 1.88107 1.89117 1.89879 Alpha virt. eigenvalues -- 1.95070 1.97356 1.98921 1.99850 2.00290 Alpha virt. eigenvalues -- 2.02220 2.04290 2.05550 2.05657 2.11062 Alpha virt. eigenvalues -- 2.14021 2.16960 2.20938 2.22365 2.24395 Alpha virt. eigenvalues -- 2.26602 2.31772 2.33407 2.34511 2.38655 Alpha virt. eigenvalues -- 2.41849 2.44114 2.44564 2.45643 2.49757 Alpha virt. eigenvalues -- 2.53178 2.58686 2.60770 2.61400 2.64844 Alpha virt. eigenvalues -- 2.65891 2.69561 2.71378 2.73221 2.73636 Alpha virt. eigenvalues -- 2.74194 2.80633 2.81069 2.84856 2.88762 Alpha virt. eigenvalues -- 2.95470 2.98662 3.00498 3.13791 3.22300 Alpha virt. eigenvalues -- 4.04334 4.11540 4.12404 4.23888 4.25431 Alpha virt. eigenvalues -- 4.34735 4.41116 4.43043 4.52480 4.59062 Alpha virt. eigenvalues -- 4.63936 4.87440 4.97909 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.932303 -0.002638 0.371796 -0.000119 0.382191 -0.045120 2 C -0.002638 4.932300 -0.000119 0.371796 -0.045183 0.005426 3 H 0.371796 -0.000119 0.582261 -0.000001 -0.032810 -0.005361 4 H -0.000119 0.371796 -0.000001 0.582259 0.006238 -0.000122 5 C 0.382191 -0.045183 -0.032810 0.006238 4.941956 0.369384 6 H -0.045120 0.005426 -0.005361 -0.000122 0.369384 0.579947 7 C -0.045183 0.382191 0.006238 -0.032809 0.663007 -0.045123 8 H 0.005426 -0.045120 -0.000122 -0.005361 -0.045123 -0.006437 9 C 0.373568 -0.039974 -0.037226 0.005095 -0.036242 0.003508 10 H -0.030657 0.001432 -0.002651 -0.000138 -0.003987 0.000543 11 H -0.031846 0.001194 -0.001351 -0.000129 0.004614 -0.000169 12 C -0.039973 0.373573 0.005095 -0.037226 -0.031616 -0.000171 13 H 0.001196 -0.031843 -0.000129 -0.001352 0.000993 0.000018 14 H 0.001431 -0.030661 -0.000138 -0.002651 0.001937 -0.000011 15 O 0.000161 0.000162 0.000087 0.000087 -0.000119 0.000000 16 C -0.036456 0.341981 0.005691 -0.040443 -0.027337 0.000050 17 H 0.002397 -0.024724 -0.000129 -0.003494 0.000372 -0.000010 18 C 0.341986 -0.036455 -0.040445 0.005691 -0.038509 0.003103 19 H -0.024728 0.002397 -0.003493 -0.000129 -0.003667 0.000684 20 C 0.000227 -0.024665 -0.000080 -0.002349 0.000899 0.000012 21 C -0.024662 0.000228 -0.002349 -0.000080 0.003903 -0.000113 22 O -0.000012 0.002070 0.000001 0.003687 -0.000008 0.000000 23 O 0.002069 -0.000012 0.003687 0.000001 0.000079 0.000001 7 8 9 10 11 12 1 C -0.045183 0.005426 0.373568 -0.030657 -0.031846 -0.039973 2 C 0.382191 -0.045120 -0.039974 0.001432 0.001194 0.373573 3 H 0.006238 -0.000122 -0.037226 -0.002651 -0.001351 0.005095 4 H -0.032809 -0.005361 0.005095 -0.000138 -0.000129 -0.037226 5 C 0.663007 -0.045123 -0.036242 -0.003987 0.004614 -0.031616 6 H -0.045123 -0.006437 0.003508 0.000543 -0.000169 -0.000171 7 C 4.941959 0.369384 -0.031617 0.001936 0.000993 -0.036244 8 H 0.369384 0.579947 -0.000171 -0.000011 0.000018 0.003507 9 C -0.031617 -0.000171 5.102597 0.371888 0.364686 0.344827 10 H 0.001936 -0.000011 0.371888 0.569868 -0.032940 -0.029378 11 H 0.000993 0.000018 0.364686 -0.032940 0.566158 -0.032674 12 C -0.036244 0.003507 0.344827 -0.029378 -0.032674 5.102596 13 H 0.004614 -0.000169 -0.032674 0.003835 -0.007227 0.364684 14 H -0.003987 0.000543 -0.029378 -0.010145 0.003835 0.371886 15 O -0.000119 0.000000 0.001001 0.000015 -0.000533 0.001000 16 C -0.038508 0.003103 -0.022895 0.000128 0.001811 -0.039354 17 H -0.003667 0.000683 0.000050 0.000012 -0.000015 0.004894 18 C -0.027336 0.000050 -0.039354 0.005468 -0.010559 -0.022895 19 H 0.000372 -0.000010 0.004894 -0.000150 0.000081 0.000050 20 C 0.003903 -0.000113 0.001738 -0.000042 -0.000545 -0.006732 21 C 0.000899 0.000012 -0.006731 0.000107 0.009801 0.001738 22 O 0.000079 0.000001 0.000036 -0.000001 -0.000002 -0.002610 23 O -0.000008 0.000000 -0.002609 -0.000007 0.001690 0.000036 13 14 15 16 17 18 1 C 0.001196 0.001431 0.000161 -0.036456 0.002397 0.341986 2 C -0.031843 -0.030661 0.000162 0.341981 -0.024724 -0.036455 3 H -0.000129 -0.000138 0.000087 0.005691 -0.000129 -0.040445 4 H -0.001352 -0.002651 0.000087 -0.040443 -0.003494 0.005691 5 C 0.000993 0.001937 -0.000119 -0.027337 0.000372 -0.038509 6 H 0.000018 -0.000011 0.000000 0.000050 -0.000010 0.003103 7 C 0.004614 -0.003987 -0.000119 -0.038508 -0.003667 -0.027336 8 H -0.000169 0.000543 0.000000 0.003103 0.000683 0.000050 9 C -0.032674 -0.029378 0.001001 -0.022895 0.000050 -0.039354 10 H 0.003835 -0.010145 0.000015 0.000128 0.000012 0.005468 11 H -0.007227 0.003835 -0.000533 0.001811 -0.000015 -0.010559 12 C 0.364684 0.371886 0.001000 -0.039354 0.004894 -0.022895 13 H 0.566151 -0.032938 -0.000534 -0.010558 0.000081 0.001810 14 H -0.032938 0.569871 0.000015 0.005469 -0.000150 0.000128 15 O -0.000534 0.000015 8.336595 -0.091156 0.001873 -0.091153 16 C -0.010558 0.005469 -0.091156 5.427668 0.356982 0.242116 17 H 0.000081 -0.000150 0.001873 0.356982 0.539899 -0.028813 18 C 0.001810 0.000128 -0.091153 0.242116 -0.028813 5.427676 19 H -0.000015 0.000012 0.001873 -0.028811 -0.006646 0.356981 20 C 0.009801 0.000107 0.208932 0.281860 -0.028602 -0.039997 21 C -0.000544 -0.000042 0.208925 -0.039996 0.003705 0.281857 22 O 0.001691 -0.000007 -0.064896 -0.075052 -0.000881 0.003333 23 O -0.000002 -0.000001 -0.064896 0.003333 -0.000036 -0.075052 19 20 21 22 23 1 C -0.024728 0.000227 -0.024662 -0.000012 0.002069 2 C 0.002397 -0.024665 0.000228 0.002070 -0.000012 3 H -0.003493 -0.000080 -0.002349 0.000001 0.003687 4 H -0.000129 -0.002349 -0.000080 0.003687 0.000001 5 C -0.003667 0.000899 0.003903 -0.000008 0.000079 6 H 0.000684 0.000012 -0.000113 0.000000 0.000001 7 C 0.000372 0.003903 0.000899 0.000079 -0.000008 8 H -0.000010 -0.000113 0.000012 0.000001 0.000000 9 C 0.004894 0.001738 -0.006731 0.000036 -0.002609 10 H -0.000150 -0.000042 0.000107 -0.000001 -0.000007 11 H 0.000081 -0.000545 0.009801 -0.000002 0.001690 12 C 0.000050 -0.006732 0.001738 -0.002610 0.000036 13 H -0.000015 0.009801 -0.000544 0.001691 -0.000002 14 H 0.000012 0.000107 -0.000042 -0.000007 -0.000001 15 O 0.001873 0.208932 0.208925 -0.064896 -0.064896 16 C -0.028811 0.281860 -0.039996 -0.075052 0.003333 17 H -0.006646 -0.028602 0.003705 -0.000881 -0.000036 18 C 0.356981 -0.039997 0.281857 0.003333 -0.075052 19 H 0.539902 0.003705 -0.028601 -0.000036 -0.000880 20 C 0.003705 4.385656 -0.015393 0.598805 -0.000011 21 C -0.028601 -0.015393 4.385656 -0.000011 0.598810 22 O -0.000036 0.598805 -0.000011 7.969814 -0.000031 23 O -0.000880 -0.000011 0.598810 -0.000031 7.969807 Mulliken charges: 1 1 C -0.133355 2 C -0.133355 3 H 0.151550 4 H 0.151550 5 C -0.110972 6 H 0.139965 7 C -0.110974 8 H 0.139964 9 C -0.295016 10 H 0.154876 11 H 0.163111 12 C -0.295014 13 H 0.163113 14 H 0.154875 15 O -0.447322 16 C -0.219628 17 H 0.186218 18 C -0.219631 19 H 0.186216 20 C 0.622883 21 C 0.622882 22 O -0.435969 23 O -0.435967 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018195 2 C 0.018195 5 C 0.028993 7 C 0.028990 9 C 0.022971 12 C 0.022973 15 O -0.447322 16 C -0.033409 18 C -0.033416 20 C 0.622883 21 C 0.622882 22 O -0.435969 23 O -0.435967 Electronic spatial extent (au): = 1834.0816 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.5534 Y= -0.0002 Z= -1.3862 Tot= 4.7597 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.1673 YY= -82.5532 ZZ= -70.1436 XY= 0.0002 XZ= -2.0137 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.2126 YY= -4.5985 ZZ= 7.8111 XY= 0.0002 XZ= -2.0137 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.1332 YYY= -0.0023 ZZZ= -0.2655 XYY= -25.4836 XXY= 0.0014 XXZ= -7.5367 XZZ= 8.7766 YZZ= 0.0004 YYZ= -3.3367 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1201.9337 YYYY= -841.2157 ZZZZ= -365.8093 XXXY= 0.0039 XXXZ= 5.4131 YYYX= 0.0007 YYYZ= -0.0001 ZZZX= -5.7394 ZZZY= -0.0013 XXYY= -360.9434 XXZZ= -248.0682 YYZZ= -182.7292 XXYZ= -0.0001 YYXZ= 0.5797 ZZXY= -0.0003 N-N= 8.324207513403D+02 E-N=-3.092114682104D+03 KE= 6.072040250538D+02 1|1| IMPERIAL COLLEGE-CHWS-136|FOpt|RB3LYP|6-31G(d)|C10H10O3|AM2912|23 -Jan-2015|0||# opt rb3lyp/6-31g(d) geom=connectivity||Exo Cycloaddtion Opt DFT||0,1|C,-1.1168613797,-1.2973354625,-0.0376574696|C,-1.1176334 04,1.2968113924,-0.038697055|H,-1.1320982187,-2.3896405642,-0.06269311 18|H,-1.1335289082,2.3890859586,-0.0645949757|C,-2.3355310027,-0.67034 12598,-0.6831615089|H,-3.1372690517,-1.2796269265,-1.0913469643|C,-2.3 359228416,0.668564057,-0.6837106242|H,-3.1380191849,1.2770427128,-1.09 23952049|C,-1.0380250809,-0.777288249,1.4260108216|H,-1.8952774789,-1. 1664431642,1.9833152559|H,-0.1411492378,-1.174777759,1.9150471446|C,-1 .0385434683,0.7779767802,1.4253975243|H,-0.1419747486,1.1764466035,1.9 141959025|H,-1.8961174138,1.1670003825,1.9822987491|O,2.1528776009,0.0 007282597,0.1609879811|C,0.1233592573,0.7696974269,-0.8281250001|H,0.1 096149567,1.1921227343,-1.8376232412|C,0.1238011512,-0.7701122591,-0.8 275609769|H,0.1101912833,-1.1933106846,-1.8367327294|C,1.4478389813,1. 1510306374,-0.1856119584|C,1.4485334791,-1.1502272714,-0.1848658694|O, 1.8889218128,2.2422595154,0.0356547295|O,1.8902466675,-2.2410435605,0. 037175901||Version=EM64W-G09RevD.01|State=1-A|HF=-612.7557855|RMSD=2.4 74e-009|RMSF=4.824e-006|Dipole=-1.7918681,-0.0007063,-0.5439936|Quadru pole=-2.3907862,-3.4188702,5.8096563,-0.0001079,-1.4908796,0.0026465|P G=C01 [X(C10H10O3)]||@ KNOWLEDGE IS EXPERIMENT'S DAUGHTER. -- LEONARDO DA VINCI, IN "PENSIERI" CA. 1492 Job cpu time: 0 days 0 hours 7 minutes 20.0 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 23 15:45:10 2015.