Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6056. 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 06-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\kk2311\Desktop\exo.chk Default route: MaxDisk=10GB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=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; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --- exo --- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.33858 1.98163 0. C -2.54201 2.60905 0.67251 C -2.58844 2.08982 2.13786 C -2.58847 0.53465 2.13788 C -2.54206 0.01537 0.67255 C -1.3386 0.64272 0.00003 H -0.5461 2.59059 -0.42635 H -2.52725 3.70134 0.64651 H -1.71884 2.47882 2.67579 H -1.7189 0.14563 2.67584 H -2.52733 -1.07692 0.6466 H -0.54614 0.03372 -0.4263 H -3.47394 0.1367 2.64689 H -3.47388 2.48783 2.64685 C -5.10593 0.16181 0.59599 C -3.80205 0.54231 -0.08749 C -3.80203 2.08212 -0.08751 C -5.10589 2.46268 0.59597 H -3.81541 0.11765 -1.09585 H -3.81539 2.50676 -1.09589 O -5.54761 -0.92934 0.81658 O -5.54753 3.55385 0.81655 O -5.78772 1.31226 0.98652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5146 estimate D2E/DX2 ! ! R2 R(1,6) 1.3389 estimate D2E/DX2 ! ! R3 R(1,7) 1.0866 estimate D2E/DX2 ! ! R4 R(2,3) 1.5553 estimate D2E/DX2 ! ! R5 R(2,8) 1.0927 estimate D2E/DX2 ! ! R6 R(2,17) 1.563 estimate D2E/DX2 ! ! R7 R(3,4) 1.5552 estimate D2E/DX2 ! ! R8 R(3,9) 1.094 estimate D2E/DX2 ! ! R9 R(3,14) 1.0961 estimate D2E/DX2 ! ! R10 R(4,5) 1.5553 estimate D2E/DX2 ! ! R11 R(4,10) 1.094 estimate D2E/DX2 ! ! R12 R(4,13) 1.0961 estimate D2E/DX2 ! ! R13 R(5,6) 1.5146 estimate D2E/DX2 ! ! R14 R(5,11) 1.0927 estimate D2E/DX2 ! ! R15 R(5,16) 1.563 estimate D2E/DX2 ! ! R16 R(6,12) 1.0866 estimate D2E/DX2 ! ! R17 R(15,16) 1.5205 estimate D2E/DX2 ! ! R18 R(15,21) 1.1976 estimate D2E/DX2 ! ! R19 R(15,23) 1.3932 estimate D2E/DX2 ! ! R20 R(16,17) 1.5398 estimate D2E/DX2 ! ! R21 R(16,19) 1.0942 estimate D2E/DX2 ! ! R22 R(17,18) 1.5205 estimate D2E/DX2 ! ! R23 R(17,20) 1.0942 estimate D2E/DX2 ! ! R24 R(18,22) 1.1976 estimate D2E/DX2 ! ! R25 R(18,23) 1.3932 estimate D2E/DX2 ! ! A1 A(2,1,6) 114.4698 estimate D2E/DX2 ! ! A2 A(2,1,7) 121.4357 estimate D2E/DX2 ! ! A3 A(6,1,7) 124.088 estimate D2E/DX2 ! ! A4 A(1,2,3) 107.6827 estimate D2E/DX2 ! ! A5 A(1,2,8) 113.128 estimate D2E/DX2 ! ! A6 A(1,2,17) 106.557 estimate D2E/DX2 ! ! A7 A(3,2,8) 110.8873 estimate D2E/DX2 ! ! A8 A(3,2,17) 108.7548 estimate D2E/DX2 ! ! A9 A(8,2,17) 109.6532 estimate D2E/DX2 ! ! A10 A(2,3,4) 109.5031 estimate D2E/DX2 ! ! A11 A(2,3,9) 108.7133 estimate D2E/DX2 ! ! A12 A(2,3,14) 109.9008 estimate D2E/DX2 ! ! A13 A(4,3,9) 110.8289 estimate D2E/DX2 ! ! A14 A(4,3,14) 111.2893 estimate D2E/DX2 ! ! A15 A(9,3,14) 106.5375 estimate D2E/DX2 ! ! A16 A(3,4,5) 109.5032 estimate D2E/DX2 ! ! A17 A(3,4,10) 110.8289 estimate D2E/DX2 ! ! A18 A(3,4,13) 111.2893 estimate D2E/DX2 ! ! A19 A(5,4,10) 108.7133 estimate D2E/DX2 ! ! A20 A(5,4,13) 109.9008 estimate D2E/DX2 ! ! A21 A(10,4,13) 106.5374 estimate D2E/DX2 ! ! A22 A(4,5,6) 107.6828 estimate D2E/DX2 ! ! A23 A(4,5,11) 110.8873 estimate D2E/DX2 ! ! A24 A(4,5,16) 108.7548 estimate D2E/DX2 ! ! A25 A(6,5,11) 113.128 estimate D2E/DX2 ! ! A26 A(6,5,16) 106.5568 estimate D2E/DX2 ! ! A27 A(11,5,16) 109.6532 estimate D2E/DX2 ! ! A28 A(1,6,5) 114.4697 estimate D2E/DX2 ! ! A29 A(1,6,12) 124.0881 estimate D2E/DX2 ! ! A30 A(5,6,12) 121.4357 estimate D2E/DX2 ! ! A31 A(16,15,21) 128.8312 estimate D2E/DX2 ! ! A32 A(16,15,23) 109.8162 estimate D2E/DX2 ! ! A33 A(21,15,23) 121.349 estimate D2E/DX2 ! ! A34 A(5,16,15) 112.8511 estimate D2E/DX2 ! ! A35 A(5,16,17) 109.7024 estimate D2E/DX2 ! ! A36 A(5,16,19) 109.0938 estimate D2E/DX2 ! ! A37 A(15,16,17) 104.4931 estimate D2E/DX2 ! ! A38 A(15,16,19) 107.857 estimate D2E/DX2 ! ! A39 A(17,16,19) 112.8355 estimate D2E/DX2 ! ! A40 A(2,17,16) 109.7024 estimate D2E/DX2 ! ! A41 A(2,17,18) 112.8511 estimate D2E/DX2 ! ! A42 A(2,17,20) 109.0938 estimate D2E/DX2 ! ! A43 A(16,17,18) 104.4931 estimate D2E/DX2 ! ! A44 A(16,17,20) 112.8354 estimate D2E/DX2 ! ! A45 A(18,17,20) 107.8569 estimate D2E/DX2 ! ! A46 A(17,18,22) 128.8313 estimate D2E/DX2 ! ! A47 A(17,18,23) 109.8161 estimate D2E/DX2 ! ! A48 A(22,18,23) 121.349 estimate D2E/DX2 ! ! A49 A(15,23,18) 111.335 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 57.989 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -179.1173 estimate D2E/DX2 ! ! D3 D(6,1,2,17) -58.5521 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -121.1198 estimate D2E/DX2 ! ! D5 D(7,1,2,8) 1.7739 estimate D2E/DX2 ! ! D6 D(7,1,2,17) 122.3391 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.0002 estimate D2E/DX2 ! ! D8 D(2,1,6,12) -179.0818 estimate D2E/DX2 ! ! D9 D(7,1,6,5) 179.082 estimate D2E/DX2 ! ! D10 D(7,1,6,12) 0.0 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -54.9614 estimate D2E/DX2 ! ! D12 D(1,2,3,9) 66.2537 estimate D2E/DX2 ! ! D13 D(1,2,3,14) -177.4992 estimate D2E/DX2 ! ! D14 D(8,2,3,4) -179.2195 estimate D2E/DX2 ! ! D15 D(8,2,3,9) -58.0045 estimate D2E/DX2 ! ! D16 D(8,2,3,14) 58.2426 estimate D2E/DX2 ! ! D17 D(17,2,3,4) 60.1338 estimate D2E/DX2 ! ! D18 D(17,2,3,9) -178.6512 estimate D2E/DX2 ! ! D19 D(17,2,3,14) -62.4041 estimate D2E/DX2 ! ! D20 D(1,2,17,16) 55.5651 estimate D2E/DX2 ! ! D21 D(1,2,17,18) 171.629 estimate D2E/DX2 ! ! D22 D(1,2,17,20) -68.5029 estimate D2E/DX2 ! ! D23 D(3,2,17,16) -60.2583 estimate D2E/DX2 ! ! D24 D(3,2,17,18) 55.8056 estimate D2E/DX2 ! ! D25 D(3,2,17,20) 175.6737 estimate D2E/DX2 ! ! D26 D(8,2,17,16) 178.3372 estimate D2E/DX2 ! ! D27 D(8,2,17,18) -65.5989 estimate D2E/DX2 ! ! D28 D(8,2,17,20) 54.2692 estimate D2E/DX2 ! ! D29 D(2,3,4,5) 0.0005 estimate D2E/DX2 ! ! D30 D(2,3,4,10) 119.9281 estimate D2E/DX2 ! ! D31 D(2,3,4,13) -121.7064 estimate D2E/DX2 ! ! D32 D(9,3,4,5) -119.9271 estimate D2E/DX2 ! ! D33 D(9,3,4,10) 0.0005 estimate D2E/DX2 ! ! D34 D(9,3,4,13) 118.366 estimate D2E/DX2 ! ! D35 D(14,3,4,5) 121.7072 estimate D2E/DX2 ! ! D36 D(14,3,4,10) -118.3651 estimate D2E/DX2 ! ! D37 D(14,3,4,13) 0.0004 estimate D2E/DX2 ! ! D38 D(3,4,5,6) 54.9607 estimate D2E/DX2 ! ! D39 D(3,4,5,11) 179.219 estimate D2E/DX2 ! ! D40 D(3,4,5,16) -60.1343 estimate D2E/DX2 ! ! D41 D(10,4,5,6) -66.2544 estimate D2E/DX2 ! ! D42 D(10,4,5,11) 58.0039 estimate D2E/DX2 ! ! D43 D(10,4,5,16) 178.6506 estimate D2E/DX2 ! ! D44 D(13,4,5,6) 177.4986 estimate D2E/DX2 ! ! D45 D(13,4,5,11) -58.2431 estimate D2E/DX2 ! ! D46 D(13,4,5,16) 62.4036 estimate D2E/DX2 ! ! D47 D(4,5,6,1) -57.989 estimate D2E/DX2 ! ! D48 D(4,5,6,12) 121.1199 estimate D2E/DX2 ! ! D49 D(11,5,6,1) 179.1172 estimate D2E/DX2 ! ! D50 D(11,5,6,12) -1.7739 estimate D2E/DX2 ! ! D51 D(16,5,6,1) 58.5521 estimate D2E/DX2 ! ! D52 D(16,5,6,12) -122.3389 estimate D2E/DX2 ! ! D53 D(4,5,16,15) -55.8063 estimate D2E/DX2 ! ! D54 D(4,5,16,17) 60.2575 estimate D2E/DX2 ! ! D55 D(4,5,16,19) -175.6744 estimate D2E/DX2 ! ! D56 D(6,5,16,15) -171.6298 estimate D2E/DX2 ! ! D57 D(6,5,16,17) -55.566 estimate D2E/DX2 ! ! D58 D(6,5,16,19) 68.5021 estimate D2E/DX2 ! ! D59 D(11,5,16,15) 65.5982 estimate D2E/DX2 ! ! D60 D(11,5,16,17) -178.338 estimate D2E/DX2 ! ! D61 D(11,5,16,19) -54.2699 estimate D2E/DX2 ! ! D62 D(21,15,16,5) -61.4645 estimate D2E/DX2 ! ! D63 D(21,15,16,17) 179.4049 estimate D2E/DX2 ! ! D64 D(21,15,16,19) 59.113 estimate D2E/DX2 ! ! D65 D(23,15,16,5) 117.8468 estimate D2E/DX2 ! ! D66 D(23,15,16,17) -1.2838 estimate D2E/DX2 ! ! D67 D(23,15,16,19) -121.5757 estimate D2E/DX2 ! ! D68 D(16,15,23,18) 2.2035 estimate D2E/DX2 ! ! D69 D(21,15,23,18) -178.4247 estimate D2E/DX2 ! ! D70 D(5,16,17,2) 0.0006 estimate D2E/DX2 ! ! D71 D(5,16,17,18) -121.2384 estimate D2E/DX2 ! ! D72 D(5,16,17,20) 121.8573 estimate D2E/DX2 ! ! D73 D(15,16,17,2) 121.2395 estimate D2E/DX2 ! ! D74 D(15,16,17,18) 0.0005 estimate D2E/DX2 ! ! D75 D(15,16,17,20) -116.9038 estimate D2E/DX2 ! ! D76 D(19,16,17,2) -121.8561 estimate D2E/DX2 ! ! D77 D(19,16,17,18) 116.9049 estimate D2E/DX2 ! ! D78 D(19,16,17,20) 0.0006 estimate D2E/DX2 ! ! D79 D(2,17,18,22) 61.4634 estimate D2E/DX2 ! ! D80 D(2,17,18,23) -117.8478 estimate D2E/DX2 ! ! D81 D(16,17,18,22) -179.406 estimate D2E/DX2 ! ! D82 D(16,17,18,23) 1.2829 estimate D2E/DX2 ! ! D83 D(20,17,18,22) -59.1141 estimate D2E/DX2 ! ! D84 D(20,17,18,23) 121.5747 estimate D2E/DX2 ! ! D85 D(17,18,23,15) -2.2032 estimate D2E/DX2 ! ! D86 D(22,18,23,15) 178.4251 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.338583 1.981627 0.000000 2 6 0 -2.542013 2.609047 0.672505 3 6 0 -2.588437 2.089819 2.137855 4 6 0 -2.588470 0.534653 2.137882 5 6 0 -2.542056 0.015369 0.672552 6 6 0 -1.338604 0.642724 0.000026 7 1 0 -0.546102 2.590593 -0.426349 8 1 0 -2.527254 3.701340 0.646512 9 1 0 -1.718844 2.478822 2.675791 10 1 0 -1.718897 0.145632 2.675840 11 1 0 -2.527334 -1.076925 0.646600 12 1 0 -0.546143 0.033716 -0.426299 13 1 0 -3.473936 0.136700 2.646889 14 1 0 -3.473882 2.487827 2.646854 15 6 0 -5.105933 0.161805 0.595992 16 6 0 -3.802054 0.542312 -0.087485 17 6 0 -3.802033 2.082117 -0.087505 18 6 0 -5.105895 2.462679 0.595974 19 1 0 -3.815410 0.117645 -1.095853 20 1 0 -3.815388 2.506757 -1.095886 21 8 0 -5.547613 -0.929343 0.816581 22 8 0 -5.547535 3.553845 0.816553 23 8 0 -5.787716 1.312256 0.986520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514649 0.000000 3 C 2.478763 1.555315 0.000000 4 C 2.868186 2.540197 1.555166 0.000000 5 C 2.401425 2.593678 2.540198 1.555314 0.000000 6 C 1.338903 2.401426 2.868184 2.478764 1.514649 7 H 1.086572 2.278482 3.316180 3.869553 3.438487 8 H 2.188225 1.092702 2.196553 3.500834 3.686093 9 H 2.748028 2.169728 1.094025 2.196677 3.280129 10 H 3.267359 3.280135 2.196677 1.094026 2.169729 11 H 3.344542 3.686092 3.500835 2.196553 1.092701 12 H 2.145705 3.438488 3.869549 3.316182 2.278482 13 H 3.869045 3.298359 2.204064 1.096132 2.186579 14 H 3.438252 2.186579 1.096131 2.204063 3.298366 15 C 4.226096 3.545213 3.525956 2.975577 2.569196 16 C 2.854465 2.537062 2.969812 2.534779 1.562984 17 C 2.467051 1.562985 2.534778 2.969803 2.537060 18 C 3.844377 2.569197 2.975570 3.525932 3.545203 19 H 3.287856 3.309942 3.981432 3.483722 2.181547 20 H 2.758857 2.181549 3.483723 3.981429 3.309949 21 O 5.182324 4.644846 4.429202 3.556072 3.153823 22 O 4.566608 3.153816 3.556047 4.429164 4.644831 23 O 4.606090 3.509254 3.487917 3.487904 3.509245 6 7 8 9 10 6 C 0.000000 7 H 2.145705 0.000000 8 H 3.344543 2.511922 0.000000 9 H 3.267347 3.318296 2.503208 0.000000 10 H 2.748036 4.120298 4.173089 2.333190 0.000000 11 H 2.188225 4.304322 4.778265 4.173081 2.503204 12 H 1.086572 2.556877 4.304322 4.120283 3.318304 13 H 3.438253 4.902917 4.195757 2.926896 1.755300 14 H 3.869046 4.245825 2.523903 1.755300 2.926891 15 C 3.844376 5.266522 4.379549 4.600707 3.974675 16 C 2.467048 3.861542 3.484727 3.965543 3.483226 17 C 2.854470 3.312771 2.187630 3.483225 3.965540 18 C 4.226094 4.674743 2.861158 3.974672 4.600685 19 H 2.758845 4.153563 4.187846 4.918947 4.315300 20 H 3.287872 3.338194 2.474322 4.315301 4.918953 21 O 4.566609 6.240988 5.531249 5.452680 4.389930 22 O 5.182320 5.242804 3.028657 4.389911 5.452645 23 O 4.606087 5.577173 4.056346 4.557437 4.557423 11 12 13 14 15 11 H 0.000000 12 H 2.511922 0.000000 13 H 2.523905 4.245829 0.000000 14 H 4.195763 4.902916 2.351127 0.000000 15 C 2.861151 4.674737 2.621111 3.504284 0.000000 16 C 2.187629 3.312766 2.783700 3.371844 1.520535 17 C 3.484726 3.861547 3.371825 2.783703 2.419695 18 C 4.379536 5.266521 3.504243 2.621108 2.300874 19 H 2.474324 3.338181 3.758335 4.443226 2.128318 20 H 4.187854 4.153582 4.443211 3.758336 3.166506 21 O 3.028656 5.242798 2.964222 4.396284 1.197641 22 O 5.531232 6.240986 4.396228 2.964192 3.427768 23 O 4.056331 5.577169 3.080963 3.080991 1.393154 16 17 18 19 20 16 C 0.000000 17 C 1.539805 0.000000 18 C 2.419696 1.520535 0.000000 19 H 1.094224 2.208188 3.166515 0.000000 20 H 2.208188 1.094226 2.128319 2.389112 0.000000 21 O 2.455622 3.596291 3.427768 2.784621 4.297082 22 O 3.596292 2.455622 1.197641 4.297095 2.784627 23 O 2.385195 2.385194 1.393154 3.106986 3.106980 21 22 23 21 O 0.000000 22 O 4.483188 0.000000 23 O 2.260817 2.260818 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 2.337522 0.669428 -0.678312 2 6 0 1.116347 1.296833 -0.038581 3 6 0 1.030333 0.777596 1.424976 4 6 0 1.030314 -0.777570 1.424994 5 6 0 1.116327 -1.296845 -0.038549 6 6 0 2.337513 -0.669475 -0.678294 7 1 0 3.141233 1.278404 -1.083079 8 1 0 1.131793 2.389127 -0.064159 9 1 0 1.885063 1.166604 1.986225 10 1 0 1.885030 -1.166586 1.986259 11 1 0 1.131755 -2.389138 -0.064100 12 1 0 3.141215 -1.278473 -1.083044 13 1 0 0.131415 -1.175534 1.909876 14 1 0 0.131449 1.175593 1.909856 15 6 0 -1.444545 -1.150432 -0.184388 16 6 0 -0.122670 -0.769909 -0.832366 17 6 0 -0.122663 0.769896 -0.832377 18 6 0 -1.444528 1.150442 -0.184392 19 1 0 -0.108759 -1.194570 -1.840729 20 1 0 -0.108758 1.194542 -1.840748 21 8 0 -1.892017 -2.241585 0.024175 22 8 0 -1.891979 2.241603 0.024174 23 8 0 -2.136646 0.000011 0.187574 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2701642 0.9094871 0.6748093 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 832.7973718284 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.02D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.715922667 A.U. after 14 cycles NFock= 14 Conv=0.47D-08 -V/T= 2.0025 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.53786 -20.47978 -20.47928 -11.35862 -11.35767 Alpha occ. eigenvalues -- -11.22732 -11.22691 -11.21583 -11.21466 -11.19833 Alpha occ. eigenvalues -- -11.19823 -11.19161 -11.19126 -1.50993 -1.44238 Alpha occ. eigenvalues -- -1.39077 -1.20693 -1.08568 -1.06373 -1.03578 Alpha occ. eigenvalues -- -0.93677 -0.87378 -0.86082 -0.83145 -0.78018 Alpha occ. eigenvalues -- -0.73814 -0.70796 -0.70223 -0.68466 -0.65881 Alpha occ. eigenvalues -- -0.63877 -0.61813 -0.61615 -0.60280 -0.58611 Alpha occ. eigenvalues -- -0.57019 -0.56773 -0.56550 -0.53992 -0.52485 Alpha occ. eigenvalues -- -0.47869 -0.47315 -0.46482 -0.45598 -0.45492 Alpha occ. eigenvalues -- -0.42866 -0.37454 Alpha virt. eigenvalues -- 0.13425 0.15778 0.16272 0.23169 0.25757 Alpha virt. eigenvalues -- 0.27845 0.29560 0.30090 0.32073 0.32140 Alpha virt. eigenvalues -- 0.33887 0.35085 0.35104 0.36097 0.36520 Alpha virt. eigenvalues -- 0.37668 0.39680 0.40501 0.41036 0.44894 Alpha virt. eigenvalues -- 0.45580 0.48051 0.54975 0.57600 0.58863 Alpha virt. eigenvalues -- 0.63827 0.64996 0.67612 0.83260 0.88961 Alpha virt. eigenvalues -- 0.91692 0.95775 0.96199 0.97338 0.98561 Alpha virt. eigenvalues -- 0.98788 1.00136 1.01171 1.03499 1.04340 Alpha virt. eigenvalues -- 1.04534 1.05853 1.06644 1.08941 1.11390 Alpha virt. eigenvalues -- 1.12968 1.16147 1.17170 1.18378 1.22798 Alpha virt. eigenvalues -- 1.24008 1.26922 1.28106 1.29520 1.29757 Alpha virt. eigenvalues -- 1.32187 1.32468 1.32928 1.36425 1.37752 Alpha virt. eigenvalues -- 1.39327 1.39694 1.40005 1.48354 1.59468 Alpha virt. eigenvalues -- 1.64279 1.67966 1.68422 1.78985 1.79413 Alpha virt. eigenvalues -- 1.81792 1.89292 1.90651 1.95187 1.97221 Alpha virt. eigenvalues -- 1.97532 2.02942 2.03673 2.07462 2.15705 Alpha virt. eigenvalues -- 2.24502 2.25887 2.43681 2.54174 2.74029 Alpha virt. eigenvalues -- 2.86230 3.38470 3.54363 3.66338 3.90274 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.359524 0.280373 -0.112583 0.008412 -0.099828 0.490164 2 C 0.280373 5.677596 0.248299 -0.063407 -0.077406 -0.099828 3 C -0.112583 0.248299 5.497556 0.224668 -0.063406 0.008411 4 C 0.008412 -0.063407 0.224668 5.497556 0.248299 -0.112583 5 C -0.099828 -0.077406 -0.063406 0.248299 5.677596 0.280373 6 C 0.490164 -0.099828 0.008411 -0.112583 0.280373 5.359524 7 H 0.401427 -0.027103 0.000947 0.000000 0.002478 -0.031323 8 H -0.029843 0.408187 -0.028468 0.002502 -0.000320 0.002851 9 H -0.001522 -0.041462 0.395030 -0.037935 0.002986 0.000969 10 H 0.000969 0.002986 -0.037935 0.395029 -0.041462 -0.001522 11 H 0.002851 -0.000320 0.002502 -0.028468 0.408187 -0.029842 12 H -0.031323 0.002478 0.000000 0.000947 -0.027103 0.401427 13 H -0.000242 0.003019 -0.040257 0.386921 -0.042689 0.004450 14 H 0.004450 -0.042688 0.386920 -0.040257 0.003019 -0.000242 15 C -0.000366 0.005447 0.001958 -0.006527 -0.050052 0.004509 16 C 0.004629 -0.045507 0.004663 -0.101960 0.190795 -0.109978 17 C -0.109977 0.190794 -0.101959 0.004662 -0.045507 0.004629 18 C 0.004509 -0.050051 -0.006528 0.001958 0.005447 -0.000366 19 H 0.000936 0.001660 -0.000105 0.002492 -0.024654 -0.003147 20 H -0.003147 -0.024654 0.002492 -0.000105 0.001660 0.000936 21 O 0.000000 -0.000017 0.000019 -0.001232 0.002316 -0.000004 22 O -0.000004 0.002316 -0.001232 0.000019 -0.000017 0.000000 23 O -0.000043 0.001192 0.000392 0.000392 0.001191 -0.000043 7 8 9 10 11 12 1 C 0.401427 -0.029843 -0.001522 0.000969 0.002851 -0.031323 2 C -0.027103 0.408187 -0.041462 0.002986 -0.000320 0.002478 3 C 0.000947 -0.028468 0.395030 -0.037935 0.002502 0.000000 4 C 0.000000 0.002502 -0.037935 0.395029 -0.028468 0.000947 5 C 0.002478 -0.000320 0.002986 -0.041462 0.408187 -0.027103 6 C -0.031323 0.002851 0.000969 -0.001522 -0.029842 0.401427 7 H 0.410771 -0.001662 0.000100 -0.000005 -0.000029 -0.001139 8 H -0.001662 0.429562 -0.001731 -0.000041 0.000004 -0.000029 9 H 0.000100 -0.001731 0.467889 -0.004169 -0.000041 -0.000005 10 H -0.000005 -0.000041 -0.004169 0.467889 -0.001731 0.000100 11 H -0.000029 0.000004 -0.000041 -0.001731 0.429562 -0.001662 12 H -0.001139 -0.000029 -0.000005 0.000100 -0.001662 0.410771 13 H 0.000001 -0.000037 0.001694 -0.021658 -0.001397 -0.000012 14 H -0.000012 -0.001397 -0.021658 0.001694 -0.000037 0.000001 15 C 0.000002 -0.000075 0.000007 -0.000079 -0.000109 -0.000019 16 C 0.000056 0.002888 -0.000251 0.003853 -0.039099 0.001434 17 C 0.001434 -0.039098 0.003853 -0.000251 0.002888 0.000056 18 C -0.000019 -0.000109 -0.000079 0.000007 -0.000075 0.000002 19 H -0.000002 -0.000030 0.000002 -0.000028 -0.000983 0.000060 20 H 0.000060 -0.000983 -0.000028 0.000002 -0.000030 -0.000002 21 O 0.000000 0.000000 0.000000 -0.000005 0.001771 0.000000 22 O 0.000000 0.001771 -0.000005 0.000000 0.000000 0.000000 23 O 0.000000 0.000028 0.000004 0.000004 0.000028 0.000000 13 14 15 16 17 18 1 C -0.000242 0.004450 -0.000366 0.004629 -0.109977 0.004509 2 C 0.003019 -0.042688 0.005447 -0.045507 0.190794 -0.050051 3 C -0.040257 0.386920 0.001958 0.004663 -0.101959 -0.006528 4 C 0.386921 -0.040257 -0.006527 -0.101960 0.004662 0.001958 5 C -0.042689 0.003019 -0.050052 0.190795 -0.045507 0.005447 6 C 0.004450 -0.000242 0.004509 -0.109978 0.004629 -0.000366 7 H 0.000001 -0.000012 0.000002 0.000056 0.001434 -0.000019 8 H -0.000037 -0.001397 -0.000075 0.002888 -0.039098 -0.000109 9 H 0.001694 -0.021658 0.000007 -0.000251 0.003853 -0.000079 10 H -0.021658 0.001694 -0.000079 0.003853 -0.000251 0.000007 11 H -0.001397 -0.000037 -0.000109 -0.039099 0.002888 -0.000075 12 H -0.000012 0.000001 -0.000019 0.001434 0.000056 0.000002 13 H 0.477705 -0.002558 0.002974 -0.002770 0.000743 -0.000285 14 H -0.002558 0.477704 -0.000285 0.000743 -0.002770 0.002974 15 C 0.002974 -0.000285 4.459599 0.086120 -0.059415 -0.078898 16 C -0.002770 0.000743 0.086120 6.195674 0.041864 -0.059415 17 C 0.000743 -0.002770 -0.059415 0.041864 6.195675 0.086120 18 C -0.000285 0.002974 -0.078898 -0.059415 0.086120 4.459598 19 H 0.000019 -0.000003 -0.032776 0.390914 -0.029949 0.002722 20 H -0.000003 0.000019 0.002722 -0.029949 0.390914 -0.032776 21 O 0.000829 -0.000001 0.566763 -0.081916 0.002348 -0.001174 22 O -0.000001 0.000829 -0.001174 0.002348 -0.081916 0.566763 23 O -0.000137 -0.000137 0.183983 -0.093803 -0.093803 0.183984 19 20 21 22 23 1 C 0.000936 -0.003147 0.000000 -0.000004 -0.000043 2 C 0.001660 -0.024654 -0.000017 0.002316 0.001192 3 C -0.000105 0.002492 0.000019 -0.001232 0.000392 4 C 0.002492 -0.000105 -0.001232 0.000019 0.000392 5 C -0.024654 0.001660 0.002316 -0.000017 0.001191 6 C -0.003147 0.000936 -0.000004 0.000000 -0.000043 7 H -0.000002 0.000060 0.000000 0.000000 0.000000 8 H -0.000030 -0.000983 0.000000 0.001771 0.000028 9 H 0.000002 -0.000028 0.000000 -0.000005 0.000004 10 H -0.000028 0.000002 -0.000005 0.000000 0.000004 11 H -0.000983 -0.000030 0.001771 0.000000 0.000028 12 H 0.000060 -0.000002 0.000000 0.000000 0.000000 13 H 0.000019 -0.000003 0.000829 -0.000001 -0.000137 14 H -0.000003 0.000019 -0.000001 0.000829 -0.000137 15 C -0.032776 0.002722 0.566763 -0.001174 0.183983 16 C 0.390914 -0.029949 -0.081916 0.002348 -0.093803 17 C -0.029949 0.390914 0.002348 -0.081916 -0.093803 18 C 0.002722 -0.032776 -0.001174 0.566763 0.183984 19 H 0.398213 -0.001724 -0.000246 -0.000004 0.001214 20 H -0.001724 0.398214 -0.000004 -0.000246 0.001214 21 O -0.000246 -0.000004 8.124456 -0.000002 -0.046152 22 O -0.000004 -0.000246 -0.000002 8.124456 -0.046152 23 O 0.001214 0.001214 -0.046152 -0.046152 8.605582 Mulliken charges: 1 1 C -0.169367 2 C -0.351904 3 C -0.381383 4 C -0.381383 5 C -0.351904 6 C -0.169367 7 H 0.244019 8 H 0.256031 9 H 0.236353 10 H 0.236353 11 H 0.256032 12 H 0.244019 13 H 0.233691 14 H 0.233692 15 C 0.915692 16 C -0.361332 17 C -0.361333 18 C 0.915692 19 H 0.295420 20 H 0.295419 21 O -0.567750 22 O -0.567750 23 O -0.698940 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.074652 2 C -0.095872 3 C 0.088662 4 C 0.088661 5 C -0.095872 6 C 0.074652 15 C 0.915692 16 C -0.065912 17 C -0.065913 18 C 0.915692 21 O -0.567750 22 O -0.567750 23 O -0.698940 Electronic spatial extent (au): = 1838.8944 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.6944 Y= 0.0000 Z= -1.7880 Tot= 5.9685 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.8733 YY= -86.0073 ZZ= -71.8203 XY= -0.0001 XZ= 2.6345 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.6397 YY= -4.7737 ZZ= 9.4133 XY= -0.0001 XZ= 2.6345 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.1219 YYY= -0.0006 ZZZ= 0.6120 XYY= 32.6508 XXY= 0.0004 XXZ= -10.5186 XZZ= -9.5824 YZZ= 0.0001 YYZ= -4.0992 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1231.4286 YYYY= -862.6302 ZZZZ= -367.4975 XXXY= -0.0013 XXXZ= -8.2982 YYYX= -0.0002 YYYZ= -0.0001 ZZZX= 7.1348 ZZZY= -0.0002 XXYY= -374.8840 XXZZ= -249.4654 YYZZ= -181.7403 XXYZ= -0.0001 YYXZ= -0.7261 ZZXY= 0.0002 N-N= 8.327973718284D+02 E-N=-3.082519630597D+03 KE= 6.041896546143D+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 0.007802648 -0.018241633 -0.004120662 2 6 -0.004845591 0.007848620 0.000317886 3 6 -0.001304587 0.008075680 0.007132483 4 6 -0.001304369 -0.008075920 0.007133786 5 6 -0.004845878 -0.007848118 0.000317904 6 6 0.007802871 0.018241377 -0.004121179 7 1 -0.008406316 -0.006376587 0.004375774 8 1 0.000026611 -0.009080637 0.000036320 9 1 -0.006100571 -0.003798076 -0.005022319 10 1 -0.006101047 0.003798430 -0.005022894 11 1 0.000027016 0.009080287 0.000035944 12 1 -0.008405853 0.006376928 0.004375370 13 1 0.006220607 0.003706898 -0.004478750 14 1 0.006220142 -0.003707108 -0.004478480 15 6 -0.007551344 -0.014257921 0.007894014 16 6 0.000047774 -0.000950827 -0.006803922 17 6 0.000048415 0.000951239 -0.006805098 18 6 -0.007550619 0.014257544 0.007894115 19 1 0.000442705 0.004409054 0.008156500 20 1 0.000442724 -0.004409142 0.008157384 21 8 0.006827353 0.013946981 -0.002932248 22 8 0.006826700 -0.013947071 -0.002932223 23 8 0.013680611 0.000000003 -0.009109707 ------------------------------------------------------------------- Cartesian Forces: Max 0.018241633 RMS 0.007256556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020924506 RMS 0.003805570 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00333 0.00532 0.00723 0.00783 0.01168 Eigenvalues --- 0.01198 0.01648 0.01870 0.01928 0.02799 Eigenvalues --- 0.03065 0.03485 0.04119 0.04391 0.04450 Eigenvalues --- 0.04899 0.04944 0.05128 0.05135 0.05419 Eigenvalues --- 0.05642 0.06372 0.07555 0.07759 0.07773 Eigenvalues --- 0.07860 0.08261 0.08710 0.09277 0.10516 Eigenvalues --- 0.12069 0.15713 0.15998 0.16004 0.19079 Eigenvalues --- 0.21806 0.23146 0.24051 0.24998 0.24998 Eigenvalues --- 0.25493 0.25576 0.26777 0.27207 0.28012 Eigenvalues --- 0.29143 0.30153 0.30260 0.34114 0.34114 Eigenvalues --- 0.34329 0.34329 0.34351 0.34352 0.34502 Eigenvalues --- 0.34502 0.35212 0.35212 0.42973 0.45446 Eigenvalues --- 0.51545 1.06017 1.06017 RFO step: Lambda=-5.89948349D-03 EMin= 3.33208850D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02524928 RMS(Int)= 0.00017948 Iteration 2 RMS(Cart)= 0.00022468 RMS(Int)= 0.00005097 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86227 0.00094 0.00000 -0.00145 -0.00147 2.86081 R2 2.53016 -0.02092 0.00000 -0.04185 -0.04188 2.48828 R3 2.05332 -0.01142 0.00000 -0.03190 -0.03190 2.02142 R4 2.93912 -0.00304 0.00000 -0.00869 -0.00867 2.93044 R5 2.06491 -0.00908 0.00000 -0.02587 -0.02587 2.03904 R6 2.95361 -0.00699 0.00000 -0.02388 -0.02388 2.92973 R7 2.93884 -0.00197 0.00000 -0.00030 -0.00027 2.93857 R8 2.06741 -0.00867 0.00000 -0.02481 -0.02481 2.04260 R9 2.07139 -0.00845 0.00000 -0.02435 -0.02435 2.04704 R10 2.93912 -0.00304 0.00000 -0.00869 -0.00867 2.93044 R11 2.06741 -0.00867 0.00000 -0.02481 -0.02481 2.04260 R12 2.07139 -0.00845 0.00000 -0.02435 -0.02435 2.04704 R13 2.86227 0.00094 0.00000 -0.00145 -0.00147 2.86081 R14 2.06491 -0.00908 0.00000 -0.02587 -0.02587 2.03904 R15 2.95361 -0.00699 0.00000 -0.02388 -0.02388 2.92973 R16 2.05332 -0.01142 0.00000 -0.03190 -0.03190 2.02142 R17 2.87339 -0.00480 0.00000 -0.01466 -0.01465 2.85874 R18 2.26321 -0.01576 0.00000 -0.01479 -0.01479 2.24843 R19 2.63268 -0.00525 0.00000 -0.01292 -0.01295 2.61973 R20 2.90981 -0.00478 0.00000 -0.00770 -0.00767 2.90214 R21 2.06778 -0.00923 0.00000 -0.02644 -0.02644 2.04134 R22 2.87339 -0.00480 0.00000 -0.01466 -0.01465 2.85874 R23 2.06779 -0.00923 0.00000 -0.02644 -0.02644 2.04134 R24 2.26321 -0.01576 0.00000 -0.01479 -0.01479 2.24843 R25 2.63268 -0.00525 0.00000 -0.01292 -0.01295 2.61973 A1 1.99787 0.00188 0.00000 0.00497 0.00497 2.00284 A2 2.11945 -0.00097 0.00000 -0.00263 -0.00264 2.11681 A3 2.16574 -0.00091 0.00000 -0.00228 -0.00228 2.16347 A4 1.87942 0.00007 0.00000 0.00343 0.00343 1.88285 A5 1.97446 0.00100 0.00000 0.00057 0.00054 1.97499 A6 1.85977 -0.00094 0.00000 0.00105 0.00107 1.86084 A7 1.93535 -0.00053 0.00000 0.00209 0.00210 1.93745 A8 1.89813 0.00027 0.00000 -0.00934 -0.00938 1.88875 A9 1.91381 0.00010 0.00000 0.00169 0.00170 1.91551 A10 1.91119 -0.00115 0.00000 -0.00200 -0.00203 1.90916 A11 1.89740 0.00021 0.00000 -0.00310 -0.00312 1.89428 A12 1.91813 0.00038 0.00000 0.00088 0.00088 1.91901 A13 1.93433 -0.00056 0.00000 -0.00493 -0.00493 1.92940 A14 1.94236 0.00071 0.00000 -0.00149 -0.00148 1.94088 A15 1.85943 0.00045 0.00000 0.01087 0.01087 1.87030 A16 1.91119 -0.00115 0.00000 -0.00200 -0.00203 1.90917 A17 1.93433 -0.00056 0.00000 -0.00493 -0.00493 1.92940 A18 1.94236 0.00071 0.00000 -0.00149 -0.00148 1.94088 A19 1.89740 0.00021 0.00000 -0.00310 -0.00312 1.89428 A20 1.91813 0.00038 0.00000 0.00088 0.00088 1.91901 A21 1.85943 0.00045 0.00000 0.01087 0.01087 1.87030 A22 1.87942 0.00007 0.00000 0.00343 0.00343 1.88285 A23 1.93535 -0.00053 0.00000 0.00209 0.00210 1.93745 A24 1.89813 0.00027 0.00000 -0.00934 -0.00938 1.88875 A25 1.97446 0.00100 0.00000 0.00057 0.00054 1.97499 A26 1.85977 -0.00094 0.00000 0.00105 0.00107 1.86084 A27 1.91381 0.00010 0.00000 0.00169 0.00170 1.91551 A28 1.99787 0.00188 0.00000 0.00497 0.00497 2.00284 A29 2.16575 -0.00091 0.00000 -0.00228 -0.00228 2.16347 A30 2.11945 -0.00097 0.00000 -0.00263 -0.00264 2.11681 A31 2.24853 0.00158 0.00000 0.00498 0.00499 2.25352 A32 1.91665 -0.00542 0.00000 -0.01878 -0.01879 1.89786 A33 2.11794 0.00384 0.00000 0.01378 0.01378 2.13172 A34 1.96962 -0.00267 0.00000 -0.02830 -0.02827 1.94136 A35 1.91467 -0.00016 0.00000 0.00119 0.00118 1.91585 A36 1.90405 0.00108 0.00000 0.00845 0.00855 1.91259 A37 1.82375 0.00172 0.00000 0.00597 0.00586 1.82961 A38 1.88246 0.00115 0.00000 0.01343 0.01345 1.89591 A39 1.96935 -0.00122 0.00000 -0.00164 -0.00177 1.96758 A40 1.91467 -0.00016 0.00000 0.00119 0.00118 1.91585 A41 1.96962 -0.00267 0.00000 -0.02830 -0.02827 1.94135 A42 1.90405 0.00108 0.00000 0.00845 0.00855 1.91259 A43 1.82375 0.00172 0.00000 0.00596 0.00586 1.82961 A44 1.96935 -0.00122 0.00000 -0.00164 -0.00177 1.96758 A45 1.88246 0.00115 0.00000 0.01343 0.01345 1.89591 A46 2.24853 0.00158 0.00000 0.00498 0.00499 2.25352 A47 1.91665 -0.00542 0.00000 -0.01878 -0.01879 1.89786 A48 2.11794 0.00384 0.00000 0.01378 0.01378 2.13172 A49 1.94316 0.00743 0.00000 0.02659 0.02653 1.96969 D1 1.01210 0.00018 0.00000 -0.00324 -0.00325 1.00885 D2 -3.12619 0.00021 0.00000 0.00223 0.00225 -3.12394 D3 -1.02193 0.00031 0.00000 0.00537 0.00541 -1.01652 D4 -2.11394 -0.00005 0.00000 -0.00719 -0.00720 -2.12114 D5 0.03096 -0.00002 0.00000 -0.00171 -0.00171 0.02925 D6 2.13522 0.00008 0.00000 0.00143 0.00145 2.13667 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.12557 -0.00024 0.00000 -0.00406 -0.00408 -3.12964 D9 3.12557 0.00024 0.00000 0.00406 0.00407 3.12965 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.95926 0.00164 0.00000 0.00712 0.00712 -0.95214 D12 1.15634 0.00038 0.00000 -0.00205 -0.00205 1.15430 D13 -3.09795 0.00125 0.00000 0.00971 0.00972 -3.08823 D14 -3.12797 0.00068 0.00000 0.00274 0.00273 -3.12524 D15 -1.01237 -0.00058 0.00000 -0.00643 -0.00643 -1.01880 D16 1.01653 0.00030 0.00000 0.00533 0.00533 1.02186 D17 1.04953 0.00071 0.00000 0.00538 0.00536 1.05490 D18 -3.11805 -0.00055 0.00000 -0.00379 -0.00380 -3.12185 D19 -1.08916 0.00032 0.00000 0.00797 0.00796 -1.08119 D20 0.96979 -0.00160 0.00000 -0.00747 -0.00749 0.96230 D21 2.99549 -0.00118 0.00000 -0.01640 -0.01634 2.97916 D22 -1.19560 -0.00070 0.00000 -0.01183 -0.01181 -1.20741 D23 -1.05171 -0.00132 0.00000 -0.00739 -0.00741 -1.05912 D24 0.97399 -0.00090 0.00000 -0.01633 -0.01626 0.95774 D25 3.06608 -0.00042 0.00000 -0.01175 -0.01173 3.05436 D26 3.11257 -0.00091 0.00000 -0.00514 -0.00518 3.10739 D27 -1.14492 -0.00049 0.00000 -0.01408 -0.01402 -1.15894 D28 0.94718 -0.00001 0.00000 -0.00951 -0.00949 0.93768 D29 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D30 2.09314 -0.00083 0.00000 -0.00823 -0.00822 2.08493 D31 -2.12418 -0.00017 0.00000 0.00122 0.00123 -2.12295 D32 -2.09312 0.00083 0.00000 0.00822 0.00821 -2.08491 D33 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D34 2.06588 0.00066 0.00000 0.00945 0.00944 2.07532 D35 2.12419 0.00017 0.00000 -0.00122 -0.00123 2.12296 D36 -2.06586 -0.00066 0.00000 -0.00945 -0.00944 -2.07530 D37 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D38 0.95925 -0.00164 0.00000 -0.00712 -0.00712 0.95213 D39 3.12796 -0.00068 0.00000 -0.00274 -0.00273 3.12523 D40 -1.04954 -0.00071 0.00000 -0.00538 -0.00536 -1.05490 D41 -1.15636 -0.00038 0.00000 0.00205 0.00205 -1.15431 D42 1.01236 0.00058 0.00000 0.00643 0.00643 1.01879 D43 3.11804 0.00055 0.00000 0.00379 0.00380 3.12184 D44 3.09794 -0.00125 0.00000 -0.00971 -0.00972 3.08822 D45 -1.01653 -0.00030 0.00000 -0.00533 -0.00533 -1.02187 D46 1.08915 -0.00032 0.00000 -0.00797 -0.00796 1.08119 D47 -1.01210 -0.00018 0.00000 0.00324 0.00325 -1.00885 D48 2.11394 0.00005 0.00000 0.00719 0.00720 2.12114 D49 3.12618 -0.00021 0.00000 -0.00223 -0.00225 3.12394 D50 -0.03096 0.00002 0.00000 0.00171 0.00171 -0.02925 D51 1.02193 -0.00031 0.00000 -0.00537 -0.00541 1.01652 D52 -2.13522 -0.00008 0.00000 -0.00143 -0.00145 -2.13667 D53 -0.97400 0.00090 0.00000 0.01633 0.01626 -0.95775 D54 1.05169 0.00132 0.00000 0.00739 0.00741 1.05911 D55 -3.06610 0.00042 0.00000 0.01176 0.01173 -3.05437 D56 -2.99550 0.00118 0.00000 0.01641 0.01634 -2.97917 D57 -0.96981 0.00160 0.00000 0.00747 0.00750 -0.96231 D58 1.19559 0.00070 0.00000 0.01183 0.01181 1.20740 D59 1.14491 0.00049 0.00000 0.01408 0.01402 1.15893 D60 -3.11258 0.00091 0.00000 0.00515 0.00518 -3.10740 D61 -0.94719 0.00001 0.00000 0.00951 0.00950 -0.93769 D62 -1.07276 -0.00019 0.00000 0.00549 0.00547 -1.06729 D63 3.13121 0.00034 0.00000 0.01533 0.01525 -3.13673 D64 1.03172 0.00029 0.00000 0.00756 0.00747 1.03918 D65 2.05681 -0.00015 0.00000 0.00372 0.00363 2.06044 D66 -0.02241 0.00037 0.00000 0.01356 0.01341 -0.00900 D67 -2.12190 0.00032 0.00000 0.00579 0.00563 -2.11627 D68 0.03846 -0.00045 0.00000 -0.02261 -0.02274 0.01572 D69 -3.11410 -0.00043 0.00000 -0.02427 -0.02448 -3.13857 D70 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D71 -2.11601 0.00224 0.00000 0.02941 0.02941 -2.08660 D72 2.12681 0.00044 0.00000 0.01057 0.01061 2.13743 D73 2.11603 -0.00224 0.00000 -0.02941 -0.02942 2.08661 D74 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D75 -2.04036 -0.00180 0.00000 -0.01884 -0.01880 -2.05916 D76 -2.12679 -0.00044 0.00000 -0.01057 -0.01062 -2.13741 D77 2.04038 0.00180 0.00000 0.01884 0.01880 2.05917 D78 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D79 1.07274 0.00019 0.00000 -0.00548 -0.00546 1.06727 D80 -2.05683 0.00015 0.00000 -0.00372 -0.00363 -2.06046 D81 -3.13122 -0.00034 0.00000 -0.01533 -0.01524 3.13672 D82 0.02239 -0.00037 0.00000 -0.01356 -0.01341 0.00898 D83 -1.03174 -0.00029 0.00000 -0.00755 -0.00746 -1.03920 D84 2.12188 -0.00032 0.00000 -0.00579 -0.00562 2.11625 D85 -0.03845 0.00045 0.00000 0.02261 0.02274 -0.01571 D86 3.11411 0.00043 0.00000 0.02426 0.02447 3.13858 Item Value Threshold Converged? Maximum Force 0.020925 0.000450 NO RMS Force 0.003806 0.000300 NO Maximum Displacement 0.098981 0.001800 NO RMS Displacement 0.025233 0.001200 NO Predicted change in Energy=-3.024989D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.341698 1.970546 0.002982 2 6 0 -2.547785 2.604481 0.662749 3 6 0 -2.616605 2.089748 2.123933 4 6 0 -2.616637 0.534723 2.123960 5 6 0 -2.547828 0.019935 0.662795 6 6 0 -1.341719 0.653807 0.003007 7 1 0 -0.558255 2.568030 -0.413511 8 1 0 -2.529871 3.682935 0.632977 9 1 0 -1.759691 2.469095 2.662570 10 1 0 -1.759743 0.155360 2.662617 11 1 0 -2.529950 -1.058520 0.633062 12 1 0 -0.558295 0.056282 -0.413464 13 1 0 -3.500442 0.142945 2.612651 14 1 0 -3.500390 2.481581 2.612617 15 6 0 -5.071684 0.157193 0.617341 16 6 0 -3.794527 0.544340 -0.095045 17 6 0 -3.794504 2.080089 -0.095066 18 6 0 -5.071644 2.467292 0.617321 19 1 0 -3.814890 0.126865 -1.091138 20 1 0 -3.814866 2.497537 -1.091170 21 8 0 -5.496921 -0.927292 0.859680 22 8 0 -5.496843 3.551795 0.859645 23 8 0 -5.735337 1.312257 1.001037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513874 0.000000 3 C 2.477505 1.550724 0.000000 4 C 2.861050 2.534517 1.555025 0.000000 5 C 2.386417 2.584546 2.534518 1.550724 0.000000 6 C 1.316739 2.386417 2.861047 2.477507 1.513874 7 H 1.069690 2.262277 3.302148 3.848381 3.407290 8 H 2.177366 1.079013 2.183739 3.484508 3.663165 9 H 2.738006 2.153766 1.080896 2.183175 3.258626 10 H 3.247049 3.258632 2.183175 1.080896 2.153766 11 H 3.314240 3.663165 3.484508 2.183739 1.079013 12 H 2.109871 3.407290 3.848377 3.302151 2.262277 13 H 3.848465 3.281591 2.193185 1.083246 2.173602 14 H 3.425099 2.173602 1.083246 2.193185 3.281597 15 C 4.192670 3.515871 3.468718 2.905114 2.527994 16 C 2.839021 2.524440 2.949517 2.512270 1.550348 17 C 2.457208 1.550348 2.512269 2.949509 2.524438 18 C 3.812698 2.527993 2.905105 3.468695 3.515860 19 H 3.273063 3.289416 3.952908 3.455288 2.166370 20 H 2.755258 2.166371 3.455287 3.952905 3.289421 21 O 5.137828 4.605389 4.358565 3.468707 3.103732 22 O 4.527632 3.103725 3.468685 4.358532 4.605374 23 O 4.553408 3.456120 3.404685 3.404674 3.456113 6 7 8 9 10 6 C 0.000000 7 H 2.109871 0.000000 8 H 3.314240 2.495079 0.000000 9 H 3.247037 3.303863 2.487133 0.000000 10 H 2.738014 4.089880 4.142019 2.313735 0.000000 11 H 2.177367 4.258493 4.741455 4.142013 2.487130 12 H 1.069690 2.511749 4.258493 4.089866 3.303872 13 H 3.425100 4.867768 4.170449 2.905802 1.741461 14 H 3.848465 4.221503 2.510803 1.741461 2.905797 15 C 3.812698 5.219754 4.346483 4.527378 3.892571 16 C 2.457206 3.830169 3.461235 3.930608 3.449109 17 C 2.839024 3.288283 2.167593 3.449109 3.930605 18 C 4.192667 4.630707 2.817560 3.892568 4.527357 19 H 2.755249 4.126032 4.155656 4.878546 4.279617 20 H 3.273075 3.327117 2.455415 4.279617 4.878550 21 O 4.527634 6.182937 5.487164 5.362159 4.288265 22 O 5.137822 5.194071 2.978506 4.288249 5.362126 23 O 4.553405 5.511814 4.003822 4.461472 4.461458 11 12 13 14 15 11 H 0.000000 12 H 2.495080 0.000000 13 H 2.510806 4.221506 0.000000 14 H 4.170456 4.867768 2.338636 0.000000 15 C 2.817555 4.630704 2.539738 3.442800 0.000000 16 C 2.167593 3.288280 2.753039 3.342282 1.512781 17 C 3.461233 3.830173 3.342265 2.753043 2.415831 18 C 4.346471 5.219752 3.442762 2.539734 2.310099 19 H 2.455418 3.327106 3.717148 4.400159 2.121167 20 H 4.155663 4.126047 4.400144 3.717148 3.158451 21 O 2.978506 5.194068 2.864305 4.321959 1.189816 22 O 5.487148 6.182934 4.321910 2.864278 3.429693 23 O 4.003810 5.511810 2.993217 2.993241 1.386301 16 17 18 19 20 16 C 0.000000 17 C 1.535749 0.000000 18 C 2.415830 1.512781 0.000000 19 H 1.080232 2.192638 3.158458 0.000000 20 H 2.192637 1.080232 2.121167 2.370672 0.000000 21 O 2.444452 3.585262 3.429693 2.783193 4.285391 22 O 3.585261 2.444452 1.189816 4.285401 2.783197 23 O 2.357507 2.357507 1.386302 3.077413 3.077407 21 22 23 21 O 0.000000 22 O 4.479086 0.000000 23 O 2.256635 2.256635 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 2.333834 0.658348 -0.642902 2 6 0 1.099861 1.292267 -0.036873 3 6 0 0.966779 0.777523 1.419861 4 6 0 0.966760 -0.777502 1.419876 5 6 0 1.099840 -1.292279 -0.036846 6 6 0 2.333824 -0.658392 -0.642887 7 1 0 3.134849 1.255842 -1.024492 8 1 0 1.119058 2.370721 -0.065820 9 1 0 1.799143 1.156874 1.995707 10 1 0 1.799110 -1.156862 1.995736 11 1 0 1.119021 -2.370734 -0.065770 12 1 0 3.134830 -1.255907 -1.024464 13 1 0 0.062299 -1.169292 1.869178 14 1 0 0.062330 1.169344 1.869161 15 6 0 -1.419568 -1.155044 -0.193378 16 6 0 -0.112287 -0.767880 -0.848839 17 6 0 -0.112278 0.767869 -0.848848 18 6 0 -1.419549 1.155055 -0.193381 19 1 0 -0.088770 -1.185348 -1.844865 20 1 0 -0.088766 1.185324 -1.844880 21 8 0 -1.855053 -2.239534 0.029996 22 8 0 -1.855015 2.239553 0.029995 23 8 0 -2.099482 0.000012 0.160734 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2781414 0.9349823 0.6885988 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 839.4813584977 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.78D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.000000 0.005996 0.000000 Ang= -0.69 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.718605188 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000544668 0.002232813 0.000473704 2 6 -0.000765904 0.000704651 0.000069601 3 6 0.000595794 0.001480557 0.000768622 4 6 0.000595690 -0.001480564 0.000768787 5 6 -0.000765951 -0.000704745 0.000069487 6 6 0.000544557 -0.002232847 0.000473863 7 1 0.000592180 0.001234705 -0.000328905 8 1 0.000317958 0.000602865 0.000019727 9 1 0.000486265 -0.000273886 0.000339210 10 1 0.000486307 0.000273906 0.000339159 11 1 0.000317986 -0.000602850 0.000019730 12 1 0.000592122 -0.001234733 -0.000328859 13 1 0.000083794 0.000113468 0.000197016 14 1 0.000083843 -0.000113458 0.000197046 15 6 -0.002076766 0.001045779 0.000030246 16 6 -0.000001770 0.000514815 -0.001404795 17 6 -0.000001792 -0.000514837 -0.001404754 18 6 -0.002077200 -0.001045915 0.000029958 19 1 0.000101520 0.000219650 -0.000688193 20 1 0.000101514 -0.000219655 -0.000688157 21 8 0.000175828 0.001234976 0.000471971 22 8 0.000175801 -0.001234818 0.000472088 23 8 -0.000106444 0.000000125 0.000103448 ------------------------------------------------------------------- Cartesian Forces: Max 0.002232847 RMS 0.000809991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003314491 RMS 0.000655005 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 Update second derivatives using D2CorX and points 1 2 DE= -2.68D-03 DEPred=-3.02D-03 R= 8.87D-01 TightC=F SS= 1.41D+00 RLast= 1.61D-01 DXNew= 5.0454D-01 4.8185D-01 Trust test= 8.87D-01 RLast= 1.61D-01 DXMaxT set to 4.82D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00333 0.00535 0.00721 0.00785 0.01168 Eigenvalues --- 0.01212 0.01637 0.01857 0.01950 0.02834 Eigenvalues --- 0.03095 0.03523 0.04125 0.04399 0.04487 Eigenvalues --- 0.04924 0.04957 0.05100 0.05124 0.05396 Eigenvalues --- 0.05626 0.06450 0.07557 0.07716 0.07742 Eigenvalues --- 0.07932 0.08363 0.08636 0.09275 0.10624 Eigenvalues --- 0.12051 0.15525 0.15982 0.16000 0.19085 Eigenvalues --- 0.22376 0.23071 0.24072 0.24997 0.25051 Eigenvalues --- 0.25477 0.25496 0.27129 0.27567 0.27979 Eigenvalues --- 0.29152 0.30228 0.30382 0.33994 0.34114 Eigenvalues --- 0.34329 0.34341 0.34352 0.34413 0.34502 Eigenvalues --- 0.34671 0.35212 0.36470 0.42248 0.45498 Eigenvalues --- 0.53938 1.04122 1.06017 RFO step: Lambda=-2.41765469D-04 EMin= 3.33284345D-03 Quartic linear search produced a step of -0.09370. Iteration 1 RMS(Cart)= 0.00720587 RMS(Int)= 0.00007194 Iteration 2 RMS(Cart)= 0.00005954 RMS(Int)= 0.00003653 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003653 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86081 0.00078 0.00014 0.00308 0.00322 2.86402 R2 2.48828 0.00331 0.00392 0.00086 0.00478 2.49306 R3 2.02142 0.00125 0.00299 -0.00115 0.00184 2.02326 R4 2.93044 0.00128 0.00081 0.00296 0.00378 2.93422 R5 2.03904 0.00061 0.00242 -0.00195 0.00048 2.03952 R6 2.92973 0.00263 0.00224 0.00483 0.00706 2.93680 R7 2.93857 0.00141 0.00002 0.00433 0.00436 2.94293 R8 2.04260 0.00046 0.00232 -0.00219 0.00014 2.04273 R9 2.04704 -0.00002 0.00228 -0.00339 -0.00111 2.04593 R10 2.93044 0.00128 0.00081 0.00296 0.00378 2.93422 R11 2.04260 0.00046 0.00232 -0.00219 0.00014 2.04273 R12 2.04704 -0.00002 0.00228 -0.00339 -0.00111 2.04593 R13 2.86081 0.00078 0.00014 0.00308 0.00322 2.86403 R14 2.03904 0.00061 0.00242 -0.00195 0.00048 2.03952 R15 2.92973 0.00263 0.00224 0.00483 0.00706 2.93680 R16 2.02142 0.00125 0.00299 -0.00115 0.00184 2.02326 R17 2.85874 0.00180 0.00137 0.00353 0.00490 2.86365 R18 2.24843 -0.00109 0.00139 -0.00291 -0.00153 2.24690 R19 2.61973 -0.00148 0.00121 -0.00502 -0.00380 2.61593 R20 2.90214 -0.00004 0.00072 -0.00273 -0.00201 2.90013 R21 2.04134 0.00055 0.00248 -0.00218 0.00030 2.04164 R22 2.85874 0.00180 0.00137 0.00353 0.00490 2.86365 R23 2.04134 0.00055 0.00248 -0.00218 0.00030 2.04164 R24 2.24843 -0.00109 0.00139 -0.00291 -0.00153 2.24690 R25 2.61973 -0.00148 0.00121 -0.00502 -0.00380 2.61593 A1 2.00284 -0.00029 -0.00047 -0.00030 -0.00077 2.00207 A2 2.11681 -0.00051 0.00025 -0.00356 -0.00331 2.11351 A3 2.16347 0.00080 0.00021 0.00388 0.00410 2.16756 A4 1.88285 -0.00060 -0.00032 -0.00686 -0.00719 1.87565 A5 1.97499 -0.00013 -0.00005 -0.00258 -0.00264 1.97236 A6 1.86084 0.00001 -0.00010 0.00074 0.00067 1.86151 A7 1.93745 -0.00007 -0.00020 -0.00020 -0.00043 1.93702 A8 1.88875 0.00077 0.00088 0.00748 0.00836 1.89710 A9 1.91551 0.00007 -0.00016 0.00183 0.00166 1.91717 A10 1.90916 0.00004 0.00019 -0.00079 -0.00062 1.90855 A11 1.89428 0.00016 0.00029 0.00054 0.00083 1.89512 A12 1.91901 0.00016 -0.00008 0.00315 0.00307 1.92208 A13 1.92940 0.00004 0.00046 -0.00498 -0.00452 1.92487 A14 1.94088 -0.00041 0.00014 -0.00003 0.00011 1.94100 A15 1.87030 0.00004 -0.00102 0.00221 0.00118 1.87149 A16 1.90917 0.00004 0.00019 -0.00080 -0.00062 1.90855 A17 1.92940 0.00004 0.00046 -0.00498 -0.00452 1.92487 A18 1.94088 -0.00041 0.00014 -0.00003 0.00011 1.94100 A19 1.89428 0.00016 0.00029 0.00054 0.00084 1.89512 A20 1.91901 0.00016 -0.00008 0.00315 0.00307 1.92208 A21 1.87030 0.00004 -0.00102 0.00221 0.00118 1.87149 A22 1.88285 -0.00060 -0.00032 -0.00686 -0.00719 1.87565 A23 1.93745 -0.00007 -0.00020 -0.00020 -0.00043 1.93702 A24 1.88875 0.00077 0.00088 0.00748 0.00836 1.89710 A25 1.97499 -0.00013 -0.00005 -0.00258 -0.00264 1.97235 A26 1.86084 0.00001 -0.00010 0.00074 0.00067 1.86151 A27 1.91551 0.00007 -0.00016 0.00183 0.00166 1.91717 A28 2.00284 -0.00029 -0.00047 -0.00030 -0.00077 2.00207 A29 2.16347 0.00080 0.00021 0.00388 0.00410 2.16756 A30 2.11681 -0.00051 0.00025 -0.00356 -0.00331 2.11351 A31 2.25352 0.00012 -0.00047 0.00102 0.00035 2.25387 A32 1.89786 0.00105 0.00176 0.00106 0.00273 1.90059 A33 2.13172 -0.00117 -0.00129 -0.00248 -0.00397 2.12775 A34 1.94136 0.00054 0.00265 -0.00051 0.00211 1.94347 A35 1.91585 0.00013 -0.00011 0.00025 0.00012 1.91597 A36 1.91259 -0.00018 -0.00080 0.00126 0.00046 1.91305 A37 1.82961 -0.00076 -0.00055 -0.00126 -0.00177 1.82784 A38 1.89591 0.00015 -0.00126 0.00362 0.00234 1.89825 A39 1.96758 0.00012 0.00017 -0.00346 -0.00327 1.96431 A40 1.91585 0.00013 -0.00011 0.00025 0.00012 1.91597 A41 1.94135 0.00054 0.00265 -0.00051 0.00212 1.94347 A42 1.91259 -0.00018 -0.00080 0.00126 0.00046 1.91305 A43 1.82961 -0.00076 -0.00055 -0.00126 -0.00177 1.82784 A44 1.96758 0.00012 0.00017 -0.00346 -0.00327 1.96431 A45 1.89591 0.00015 -0.00126 0.00362 0.00234 1.89825 A46 2.25352 0.00012 -0.00047 0.00102 0.00035 2.25387 A47 1.89786 0.00105 0.00176 0.00106 0.00273 1.90059 A48 2.13172 -0.00117 -0.00129 -0.00248 -0.00397 2.12775 A49 1.96969 -0.00058 -0.00249 0.00033 -0.00205 1.96765 D1 1.00885 0.00060 0.00030 0.00635 0.00665 1.01550 D2 -3.12394 -0.00002 -0.00021 -0.00056 -0.00077 -3.12471 D3 -1.01652 -0.00001 -0.00051 0.00066 0.00015 -1.01637 D4 -2.12114 0.00045 0.00067 0.00419 0.00486 -2.11628 D5 0.02925 -0.00017 0.00016 -0.00273 -0.00256 0.02669 D6 2.13667 -0.00016 -0.00014 -0.00150 -0.00164 2.13504 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.12964 -0.00014 0.00038 -0.00217 -0.00179 -3.13144 D9 3.12965 0.00014 -0.00038 0.00217 0.00179 3.13144 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.95214 -0.00073 -0.00067 -0.00542 -0.00607 -0.95821 D12 1.15430 -0.00056 0.00019 -0.01163 -0.01143 1.14286 D13 -3.08823 -0.00034 -0.00091 -0.00690 -0.00780 -3.09603 D14 -3.12524 -0.00011 -0.00026 0.00266 0.00241 -3.12283 D15 -1.01880 0.00006 0.00060 -0.00355 -0.00295 -1.02175 D16 1.02186 0.00028 -0.00050 0.00118 0.00068 1.02254 D17 1.05490 -0.00064 -0.00050 -0.00426 -0.00476 1.05013 D18 -3.12185 -0.00047 0.00036 -0.01048 -0.01013 -3.13198 D19 -1.08119 -0.00025 -0.00075 -0.00574 -0.00649 -1.08769 D20 0.96230 0.00027 0.00070 -0.00026 0.00044 0.96274 D21 2.97916 -0.00027 0.00153 -0.00195 -0.00041 2.97875 D22 -1.20741 0.00015 0.00111 0.00307 0.00417 -1.20324 D23 -1.05912 0.00058 0.00069 0.00365 0.00435 -1.05476 D24 0.95774 0.00005 0.00152 0.00196 0.00350 0.96124 D25 3.05436 0.00047 0.00110 0.00698 0.00808 3.06244 D26 3.10739 0.00015 0.00049 -0.00185 -0.00137 3.10602 D27 -1.15894 -0.00038 0.00131 -0.00354 -0.00222 -1.16116 D28 0.93768 0.00004 0.00089 0.00148 0.00236 0.94004 D29 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D30 2.08493 0.00024 0.00077 -0.00290 -0.00213 2.08279 D31 -2.12295 0.00005 -0.00012 -0.00340 -0.00351 -2.12646 D32 -2.08491 -0.00024 -0.00077 0.00290 0.00213 -2.08278 D33 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D34 2.07532 -0.00020 -0.00088 -0.00050 -0.00138 2.07394 D35 2.12296 -0.00005 0.00012 0.00340 0.00351 2.12647 D36 -2.07530 0.00020 0.00088 0.00050 0.00138 -2.07392 D37 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D38 0.95213 0.00073 0.00067 0.00542 0.00607 0.95820 D39 3.12523 0.00011 0.00026 -0.00266 -0.00241 3.12282 D40 -1.05490 0.00064 0.00050 0.00426 0.00476 -1.05014 D41 -1.15431 0.00056 -0.00019 0.01163 0.01144 -1.14287 D42 1.01879 -0.00006 -0.00060 0.00356 0.00296 1.02175 D43 3.12184 0.00047 -0.00036 0.01048 0.01013 3.13197 D44 3.08822 0.00034 0.00091 0.00690 0.00780 3.09602 D45 -1.02187 -0.00028 0.00050 -0.00118 -0.00068 -1.02255 D46 1.08119 0.00025 0.00075 0.00574 0.00649 1.08768 D47 -1.00885 -0.00060 -0.00030 -0.00635 -0.00665 -1.01550 D48 2.12114 -0.00045 -0.00067 -0.00419 -0.00486 2.11629 D49 3.12394 0.00002 0.00021 0.00056 0.00077 3.12471 D50 -0.02925 0.00017 -0.00016 0.00273 0.00256 -0.02669 D51 1.01652 0.00001 0.00051 -0.00066 -0.00015 1.01637 D52 -2.13667 0.00016 0.00014 0.00150 0.00163 -2.13503 D53 -0.95775 -0.00005 -0.00152 -0.00196 -0.00349 -0.96124 D54 1.05911 -0.00058 -0.00069 -0.00365 -0.00435 1.05476 D55 -3.05437 -0.00047 -0.00110 -0.00697 -0.00808 -3.06244 D56 -2.97917 0.00027 -0.00153 0.00196 0.00042 -2.97875 D57 -0.96231 -0.00027 -0.00070 0.00027 -0.00044 -0.96275 D58 1.20740 -0.00015 -0.00111 -0.00306 -0.00417 1.20323 D59 1.15893 0.00038 -0.00131 0.00355 0.00223 1.16116 D60 -3.10740 -0.00015 -0.00049 0.00186 0.00138 -3.10603 D61 -0.93769 -0.00004 -0.00089 -0.00147 -0.00235 -0.94004 D62 -1.06729 0.00018 -0.00051 0.03051 0.03000 -1.03728 D63 -3.13673 0.00019 -0.00143 0.03121 0.02981 -3.10692 D64 1.03918 0.00039 -0.00070 0.03411 0.03343 1.07261 D65 2.06044 -0.00007 -0.00034 -0.00320 -0.00353 2.05691 D66 -0.00900 -0.00006 -0.00126 -0.00249 -0.00372 -0.01272 D67 -2.11627 0.00014 -0.00053 0.00041 -0.00010 -2.11637 D68 0.01572 0.00010 0.00213 0.00437 0.00649 0.02221 D69 -3.13857 -0.00012 0.00229 -0.02648 -0.02411 3.12050 D70 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -2.08660 -0.00027 -0.00276 0.00118 -0.00156 -2.08816 D72 2.13743 -0.00005 -0.00099 -0.00059 -0.00159 2.13583 D73 2.08661 0.00027 0.00276 -0.00119 0.00155 2.08817 D74 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D75 -2.05916 0.00022 0.00176 -0.00178 -0.00004 -2.05919 D76 -2.13741 0.00005 0.00099 0.00058 0.00158 -2.13582 D77 2.05917 -0.00022 -0.00176 0.00177 0.00002 2.05920 D78 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D79 1.06727 -0.00018 0.00051 -0.03051 -0.03001 1.03727 D80 -2.06046 0.00007 0.00034 0.00321 0.00354 -2.05692 D81 3.13672 -0.00019 0.00143 -0.03121 -0.02981 3.10690 D82 0.00898 0.00006 0.00126 0.00250 0.00373 0.01271 D83 -1.03920 -0.00039 0.00070 -0.03411 -0.03343 -1.07263 D84 2.11625 -0.00014 0.00053 -0.00040 0.00011 2.11637 D85 -0.01571 -0.00010 -0.00213 -0.00437 -0.00649 -0.02221 D86 3.13858 0.00012 -0.00229 0.02649 0.02412 -3.12049 Item Value Threshold Converged? Maximum Force 0.003314 0.000450 NO RMS Force 0.000655 0.000300 NO Maximum Displacement 0.023025 0.001800 NO RMS Displacement 0.007209 0.001200 NO Predicted change in Energy=-1.501906D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.341102 1.971812 0.007525 2 6 0 -2.551892 2.605395 0.662913 3 6 0 -2.612173 2.090900 2.126679 4 6 0 -2.612202 0.533568 2.126705 5 6 0 -2.551933 0.019021 0.662957 6 6 0 -1.341123 0.652543 0.007547 7 1 0 -0.558022 2.573475 -0.406131 8 1 0 -2.531712 3.684054 0.632910 9 1 0 -1.749449 2.465690 2.659344 10 1 0 -1.749497 0.158762 2.659388 11 1 0 -2.531788 -1.059640 0.632991 12 1 0 -0.558062 0.050841 -0.406088 13 1 0 -3.490850 0.141884 2.623407 14 1 0 -3.490802 2.482635 2.623374 15 6 0 -5.082426 0.159656 0.605166 16 6 0 -3.798538 0.544872 -0.101661 17 6 0 -3.798515 2.079557 -0.101684 18 6 0 -5.082389 2.464833 0.605136 19 1 0 -3.813366 0.130598 -1.099360 20 1 0 -3.813335 2.493801 -1.099395 21 8 0 -5.497591 -0.922526 0.870234 22 8 0 -5.497515 3.547034 0.870185 23 8 0 -5.745841 1.312260 0.989407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515577 0.000000 3 C 2.473988 1.552723 0.000000 4 C 2.859225 2.537477 1.557332 0.000000 5 C 2.389372 2.586374 2.537478 1.552723 0.000000 6 C 1.319269 2.389372 2.859223 2.473990 1.515577 7 H 1.070665 2.262607 3.296595 3.846575 3.412311 8 H 2.177253 1.079265 2.185397 3.487616 3.665211 9 H 2.728151 2.156193 1.080968 2.182005 3.258179 10 H 3.238259 3.258184 2.182005 1.080968 2.156193 11 H 3.316420 3.665212 3.487616 2.185396 1.079265 12 H 2.115268 3.412311 3.846572 3.296598 2.262607 13 H 3.848753 3.285432 2.194875 1.082659 2.177160 14 H 3.424152 2.177160 1.082659 2.194876 3.285438 15 C 4.199833 3.519741 3.485234 2.925217 2.535056 16 C 2.843778 2.526748 2.960264 2.524507 1.554086 17 C 2.462197 1.554086 2.524507 2.960259 2.526747 18 C 3.820660 2.535057 2.925216 3.485223 3.519737 19 H 3.275264 3.289611 3.961436 3.465930 2.170120 20 H 2.758565 2.170121 3.465931 3.961434 3.289613 21 O 5.137885 4.600690 4.357181 3.467621 3.099415 22 O 4.527833 3.099410 3.467608 4.357161 4.600682 23 O 4.560793 3.461230 3.423382 3.423375 3.461226 6 7 8 9 10 6 C 0.000000 7 H 2.115268 0.000000 8 H 3.316420 2.491675 0.000000 9 H 3.238250 3.290632 2.490538 0.000000 10 H 2.728158 4.080179 4.140792 2.306929 0.000000 11 H 2.177253 4.263220 4.743693 4.140786 2.490535 12 H 1.070665 2.522634 4.263220 4.080168 3.290639 13 H 3.424153 4.867465 4.174804 2.904108 1.741806 14 H 3.848753 4.217505 2.514996 1.741806 2.904105 15 C 3.820659 5.226804 4.350666 4.543806 3.915130 16 C 2.462196 3.835215 3.463943 3.938459 3.459919 17 C 2.843779 3.292027 2.172286 3.459920 3.938457 18 C 4.199831 4.637280 2.827229 3.915132 4.543796 19 H 2.758560 4.128617 4.155772 4.882649 4.288185 20 H 3.275269 3.329269 2.461736 4.288186 4.882652 21 O 4.527836 6.184697 5.483916 5.359989 4.291673 22 O 5.137881 5.193784 2.978432 4.291665 5.359970 23 O 4.560791 5.518302 4.010377 4.482213 4.482205 11 12 13 14 15 11 H 0.000000 12 H 2.491675 0.000000 13 H 2.514998 4.217508 0.000000 14 H 4.174810 4.867465 2.340751 0.000000 15 C 2.827227 4.637278 2.570355 3.464486 0.000000 16 C 2.172286 3.292025 2.771835 3.357892 1.515376 17 C 3.463943 3.835217 3.357880 2.771840 2.415385 18 C 4.350661 5.226803 3.464464 2.570360 2.305177 19 H 2.461737 3.329263 3.736728 4.415299 2.125269 20 H 4.155775 4.128624 4.415288 3.736731 3.156637 21 O 2.978435 5.193784 2.869424 4.323866 1.189008 22 O 5.483907 6.184694 4.323834 2.869410 3.422991 23 O 4.010371 5.518300 3.020715 3.020733 1.384289 16 17 18 19 20 16 C 0.000000 17 C 1.534685 0.000000 18 C 2.415385 1.515376 0.000000 19 H 1.080392 2.189525 3.156640 0.000000 20 H 2.189524 1.080392 2.125268 2.363202 0.000000 21 O 2.446348 3.583851 3.422991 2.797318 4.288058 22 O 3.583850 2.446348 1.189008 4.288065 2.797321 23 O 2.360361 2.360361 1.384290 3.081190 3.081187 21 22 23 21 O 0.000000 22 O 4.469560 0.000000 23 O 2.251688 2.251688 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 2.334669 0.659622 -0.644604 2 6 0 1.097965 1.293183 -0.039511 3 6 0 0.977598 0.778672 1.420536 4 6 0 0.977586 -0.778661 1.420544 5 6 0 1.097953 -1.293190 -0.039496 6 6 0 2.334663 -0.659647 -0.644596 7 1 0 3.134077 1.261298 -1.025729 8 1 0 1.119348 2.371843 -0.068648 9 1 0 1.817702 1.153466 1.988203 10 1 0 1.817680 -1.153462 1.988221 11 1 0 1.119326 -2.371851 -0.068621 12 1 0 3.134066 -1.261335 -1.025713 13 1 0 0.079277 -1.170360 1.880721 14 1 0 0.079298 1.170391 1.880714 15 6 0 -1.428030 -1.152585 -0.201210 16 6 0 -0.116189 -0.767346 -0.854684 17 6 0 -0.116183 0.767339 -0.854689 18 6 0 -1.428020 1.152592 -0.201215 19 1 0 -0.090005 -1.181609 -1.852154 20 1 0 -0.090002 1.181594 -1.852163 21 8 0 -1.853722 -2.234774 0.046564 22 8 0 -1.853698 2.234786 0.046565 23 8 0 -2.106686 0.000007 0.155460 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2786950 0.9314190 0.6877904 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 838.7303936586 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.83D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000001 -0.001259 -0.000001 Ang= -0.14 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.718649079 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000157746 -0.000275514 -0.000297923 2 6 -0.000438812 0.000103671 0.000303453 3 6 -0.000301059 0.000278099 -0.000310059 4 6 -0.000301079 -0.000278042 -0.000309991 5 6 -0.000438775 -0.000103684 0.000303289 6 6 -0.000157667 0.000275457 -0.000297774 7 1 0.000324187 0.000373063 -0.000055041 8 1 -0.000063171 0.000369106 -0.000043061 9 1 0.000342946 0.000228415 -0.000034371 10 1 0.000342978 -0.000228412 -0.000034351 11 1 -0.000063180 -0.000369078 -0.000043055 12 1 0.000324168 -0.000373073 -0.000055026 13 1 -0.000418776 -0.000058663 0.000086655 14 1 -0.000418836 0.000058643 0.000086637 15 6 0.001725536 0.000418824 0.003919012 16 6 -0.000135166 -0.000044351 -0.000818674 17 6 -0.000135540 0.000044351 -0.000819164 18 6 0.001726237 -0.000418919 0.003920281 19 1 0.000304625 -0.000197869 -0.000346276 20 1 0.000304808 0.000197879 -0.000346306 21 8 -0.000828608 -0.001007657 -0.001188608 22 8 -0.000828843 0.001007743 -0.001189097 23 8 -0.000708226 0.000000010 -0.002430551 ------------------------------------------------------------------- Cartesian Forces: Max 0.003920281 RMS 0.000889168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000941529 RMS 0.000314482 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= -4.39D-05 DEPred=-1.50D-04 R= 2.92D-01 Trust test= 2.92D-01 RLast= 9.58D-02 DXMaxT set to 4.82D-01 ITU= 0 1 0 Eigenvalues --- 0.00334 0.00533 0.00788 0.00992 0.01172 Eigenvalues --- 0.01567 0.01640 0.01866 0.02177 0.02832 Eigenvalues --- 0.03081 0.03523 0.04130 0.04400 0.04487 Eigenvalues --- 0.04907 0.04931 0.05142 0.05143 0.05441 Eigenvalues --- 0.05621 0.06438 0.07542 0.07620 0.07736 Eigenvalues --- 0.07921 0.08118 0.09074 0.09254 0.10601 Eigenvalues --- 0.11892 0.15553 0.15578 0.16000 0.19063 Eigenvalues --- 0.22628 0.23084 0.23810 0.24968 0.25066 Eigenvalues --- 0.25155 0.25501 0.27128 0.27979 0.28706 Eigenvalues --- 0.29147 0.29302 0.30576 0.34084 0.34114 Eigenvalues --- 0.34329 0.34341 0.34352 0.34422 0.34502 Eigenvalues --- 0.34718 0.35212 0.36291 0.41725 0.45491 Eigenvalues --- 0.52950 1.04606 1.06017 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.69208387D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.58752 0.41248 Iteration 1 RMS(Cart)= 0.00964870 RMS(Int)= 0.00018114 Iteration 2 RMS(Cart)= 0.00013016 RMS(Int)= 0.00008756 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00008756 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86402 0.00045 -0.00133 0.00488 0.00356 2.86758 R2 2.49306 0.00049 -0.00197 0.00452 0.00256 2.49562 R3 2.02326 0.00047 -0.00076 0.00151 0.00075 2.02401 R4 2.93422 -0.00020 -0.00156 0.00411 0.00256 2.93678 R5 2.03952 0.00037 -0.00020 -0.00011 -0.00030 2.03921 R6 2.93680 -0.00075 -0.00291 0.00652 0.00361 2.94040 R7 2.94293 0.00066 -0.00180 0.00702 0.00523 2.94816 R8 2.04273 0.00034 -0.00006 -0.00055 -0.00060 2.04213 R9 2.04593 0.00040 0.00046 -0.00204 -0.00158 2.04435 R10 2.93422 -0.00020 -0.00156 0.00411 0.00256 2.93678 R11 2.04273 0.00034 -0.00006 -0.00055 -0.00060 2.04213 R12 2.04593 0.00040 0.00046 -0.00204 -0.00158 2.04435 R13 2.86403 0.00045 -0.00133 0.00488 0.00356 2.86758 R14 2.03952 0.00037 -0.00020 -0.00011 -0.00030 2.03921 R15 2.93680 -0.00075 -0.00291 0.00652 0.00361 2.94040 R16 2.02326 0.00047 -0.00076 0.00151 0.00075 2.02402 R17 2.86365 0.00029 -0.00202 0.00619 0.00416 2.86781 R18 2.24690 0.00094 0.00063 -0.00227 -0.00164 2.24526 R19 2.61593 0.00019 0.00157 -0.00542 -0.00386 2.61207 R20 2.90013 0.00038 0.00083 -0.00217 -0.00135 2.89878 R21 2.04164 0.00039 -0.00012 -0.00033 -0.00045 2.04119 R22 2.86365 0.00029 -0.00202 0.00619 0.00416 2.86781 R23 2.04164 0.00039 -0.00012 -0.00033 -0.00045 2.04119 R24 2.24690 0.00094 0.00063 -0.00227 -0.00164 2.24526 R25 2.61593 0.00019 0.00157 -0.00542 -0.00386 2.61207 A1 2.00207 -0.00002 0.00032 -0.00044 -0.00012 2.00194 A2 2.11351 -0.00012 0.00136 -0.00508 -0.00371 2.10980 A3 2.16756 0.00015 -0.00169 0.00552 0.00383 2.17140 A4 1.87565 0.00021 0.00297 -0.00843 -0.00546 1.87019 A5 1.97236 0.00001 0.00109 -0.00280 -0.00171 1.97065 A6 1.86151 -0.00008 -0.00028 0.00041 0.00013 1.86164 A7 1.93702 0.00006 0.00018 -0.00004 0.00013 1.93716 A8 1.89710 -0.00033 -0.00345 0.00889 0.00544 1.90254 A9 1.91717 0.00011 -0.00068 0.00232 0.00164 1.91881 A10 1.90855 0.00004 0.00025 -0.00062 -0.00037 1.90818 A11 1.89512 -0.00017 -0.00034 -0.00002 -0.00037 1.89475 A12 1.92208 0.00000 -0.00127 0.00376 0.00250 1.92458 A13 1.92487 0.00008 0.00187 -0.00549 -0.00362 1.92125 A14 1.94100 -0.00004 -0.00005 -0.00030 -0.00035 1.94065 A15 1.87149 0.00008 -0.00049 0.00271 0.00223 1.87371 A16 1.90855 0.00004 0.00025 -0.00062 -0.00037 1.90818 A17 1.92487 0.00008 0.00187 -0.00549 -0.00362 1.92125 A18 1.94100 -0.00004 -0.00005 -0.00030 -0.00035 1.94065 A19 1.89512 -0.00017 -0.00034 -0.00002 -0.00037 1.89475 A20 1.92208 0.00000 -0.00127 0.00376 0.00250 1.92458 A21 1.87149 0.00008 -0.00049 0.00271 0.00223 1.87371 A22 1.87565 0.00021 0.00297 -0.00843 -0.00546 1.87019 A23 1.93702 0.00006 0.00018 -0.00004 0.00013 1.93716 A24 1.89710 -0.00033 -0.00345 0.00889 0.00544 1.90254 A25 1.97235 0.00001 0.00109 -0.00280 -0.00171 1.97065 A26 1.86151 -0.00008 -0.00028 0.00041 0.00013 1.86164 A27 1.91717 0.00011 -0.00068 0.00233 0.00164 1.91881 A28 2.00207 -0.00002 0.00032 -0.00044 -0.00012 2.00194 A29 2.16756 0.00015 -0.00169 0.00552 0.00383 2.17140 A30 2.11351 -0.00012 0.00136 -0.00508 -0.00371 2.10980 A31 2.25387 -0.00010 -0.00015 0.00149 0.00093 2.25480 A32 1.90059 -0.00031 -0.00112 0.00279 0.00116 1.90175 A33 2.12775 0.00046 0.00164 -0.00241 -0.00118 2.12657 A34 1.94347 -0.00035 -0.00087 -0.00013 -0.00098 1.94249 A35 1.91597 0.00016 -0.00005 0.00073 0.00069 1.91666 A36 1.91305 -0.00002 -0.00019 0.00061 0.00043 1.91348 A37 1.82784 0.00008 0.00073 -0.00196 -0.00126 1.82658 A38 1.89825 0.00022 -0.00097 0.00524 0.00428 1.90253 A39 1.96431 -0.00010 0.00135 -0.00458 -0.00323 1.96108 A40 1.91597 0.00016 -0.00005 0.00073 0.00069 1.91666 A41 1.94347 -0.00035 -0.00087 -0.00013 -0.00098 1.94249 A42 1.91305 -0.00002 -0.00019 0.00061 0.00043 1.91348 A43 1.82784 0.00008 0.00073 -0.00196 -0.00126 1.82658 A44 1.96431 -0.00010 0.00135 -0.00458 -0.00323 1.96108 A45 1.89825 0.00022 -0.00097 0.00524 0.00428 1.90253 A46 2.25387 -0.00010 -0.00015 0.00149 0.00093 2.25480 A47 1.90059 -0.00031 -0.00112 0.00279 0.00116 1.90175 A48 2.12775 0.00046 0.00164 -0.00241 -0.00118 2.12657 A49 1.96765 0.00047 0.00084 -0.00059 0.00014 1.96779 D1 1.01550 -0.00019 -0.00274 0.00730 0.00456 1.02005 D2 -3.12471 0.00004 0.00032 -0.00053 -0.00021 -3.12492 D3 -1.01637 0.00013 -0.00006 0.00095 0.00088 -1.01548 D4 -2.11628 -0.00014 -0.00200 0.00689 0.00488 -2.11140 D5 0.02669 0.00009 0.00106 -0.00094 0.00012 0.02681 D6 2.13504 0.00018 0.00067 0.00054 0.00121 2.13625 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.13144 0.00005 0.00074 -0.00035 0.00039 -3.13105 D9 3.13144 -0.00005 -0.00074 0.00035 -0.00039 3.13105 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.95821 0.00013 0.00250 -0.00642 -0.00391 -0.96212 D12 1.14286 0.00016 0.00472 -0.01347 -0.00875 1.13411 D13 -3.09603 0.00015 0.00322 -0.00808 -0.00486 -3.10089 D14 -3.12283 -0.00006 -0.00099 0.00279 0.00179 -3.12104 D15 -1.02175 -0.00003 0.00122 -0.00426 -0.00305 -1.02480 D16 1.02254 -0.00004 -0.00028 0.00113 0.00084 1.02338 D17 1.05013 -0.00002 0.00196 -0.00584 -0.00388 1.04625 D18 -3.13198 0.00000 0.00418 -0.01289 -0.00872 -3.14070 D19 -1.08769 0.00000 0.00268 -0.00750 -0.00483 -1.09252 D20 0.96274 -0.00002 -0.00018 -0.00017 -0.00035 0.96240 D21 2.97875 -0.00003 0.00017 -0.00220 -0.00205 2.97670 D22 -1.20324 0.00001 -0.00172 0.00468 0.00296 -1.20028 D23 -1.05476 -0.00006 -0.00180 0.00506 0.00327 -1.05149 D24 0.96124 -0.00007 -0.00144 0.00303 0.00157 0.96281 D25 3.06244 -0.00003 -0.00333 0.00991 0.00658 3.06902 D26 3.10602 0.00001 0.00057 -0.00195 -0.00138 3.10464 D27 -1.16116 0.00000 0.00092 -0.00398 -0.00308 -1.16424 D28 0.94004 0.00004 -0.00097 0.00290 0.00193 0.94197 D29 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.08279 -0.00013 0.00088 -0.00376 -0.00288 2.07991 D31 -2.12646 0.00000 0.00145 -0.00412 -0.00266 -2.12913 D32 -2.08278 0.00013 -0.00088 0.00376 0.00288 -2.07990 D33 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D34 2.07394 0.00013 0.00057 -0.00036 0.00021 2.07415 D35 2.12647 0.00000 -0.00145 0.00411 0.00266 2.12914 D36 -2.07392 -0.00013 -0.00057 0.00035 -0.00022 -2.07414 D37 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D38 0.95820 -0.00013 -0.00250 0.00642 0.00392 0.96212 D39 3.12282 0.00006 0.00099 -0.00278 -0.00179 3.12103 D40 -1.05014 0.00002 -0.00196 0.00585 0.00389 -1.04625 D41 -1.14287 -0.00016 -0.00472 0.01348 0.00876 -1.13412 D42 1.02175 0.00003 -0.00122 0.00427 0.00305 1.02479 D43 3.13197 0.00000 -0.00418 0.01290 0.00872 3.14069 D44 3.09602 -0.00015 -0.00322 0.00809 0.00486 3.10088 D45 -1.02255 0.00004 0.00028 -0.00112 -0.00084 -1.02339 D46 1.08768 0.00000 -0.00268 0.00751 0.00483 1.09251 D47 -1.01550 0.00019 0.00274 -0.00730 -0.00456 -1.02005 D48 2.11629 0.00014 0.00200 -0.00689 -0.00489 2.11140 D49 3.12471 -0.00004 -0.00032 0.00053 0.00021 3.12492 D50 -0.02669 -0.00009 -0.00106 0.00094 -0.00012 -0.02681 D51 1.01637 -0.00013 0.00006 -0.00095 -0.00089 1.01548 D52 -2.13503 -0.00018 -0.00067 -0.00054 -0.00121 -2.13625 D53 -0.96124 0.00007 0.00144 -0.00302 -0.00157 -0.96281 D54 1.05476 0.00006 0.00179 -0.00505 -0.00327 1.05149 D55 -3.06244 0.00003 0.00333 -0.00990 -0.00658 -3.06902 D56 -2.97875 0.00003 -0.00017 0.00221 0.00205 -2.97670 D57 -0.96275 0.00002 0.00018 0.00017 0.00035 -0.96240 D58 1.20323 -0.00001 0.00172 -0.00468 -0.00296 1.20027 D59 1.16116 0.00000 -0.00092 0.00399 0.00308 1.16424 D60 -3.10603 -0.00001 -0.00057 0.00195 0.00138 -3.10464 D61 -0.94004 -0.00004 0.00097 -0.00290 -0.00193 -0.94197 D62 -1.03728 -0.00072 -0.01238 -0.02045 -0.03285 -1.07014 D63 -3.10692 -0.00078 -0.01230 -0.02010 -0.03243 -3.13934 D64 1.07261 -0.00082 -0.01379 -0.01631 -0.03012 1.04250 D65 2.05691 0.00059 0.00146 0.02509 0.02652 2.08344 D66 -0.01272 0.00054 0.00154 0.02544 0.02695 0.01423 D67 -2.11637 0.00050 0.00004 0.02922 0.02926 -2.08711 D68 0.02221 -0.00093 -0.00268 -0.04442 -0.04707 -0.02487 D69 3.12050 0.00025 0.00995 -0.00270 0.00716 3.12766 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -2.08816 0.00029 0.00064 0.00089 0.00152 -2.08664 D72 2.13583 0.00002 0.00066 -0.00184 -0.00118 2.13465 D73 2.08817 -0.00029 -0.00064 -0.00089 -0.00152 2.08665 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -2.05919 -0.00026 0.00001 -0.00273 -0.00270 -2.06189 D76 -2.13582 -0.00002 -0.00065 0.00183 0.00118 -2.13465 D77 2.05920 0.00026 -0.00001 0.00272 0.00270 2.06190 D78 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D79 1.03727 0.00072 0.01238 0.02046 0.03287 1.07014 D80 -2.05692 -0.00059 -0.00146 -0.02508 -0.02652 -2.08344 D81 3.10690 0.00078 0.01230 0.02011 0.03244 3.13935 D82 0.01271 -0.00054 -0.00154 -0.02543 -0.02695 -0.01423 D83 -1.07263 0.00082 0.01379 0.01633 0.03013 -1.04250 D84 2.11637 -0.00050 -0.00005 -0.02921 -0.02926 2.08711 D85 -0.02221 0.00093 0.00268 0.04442 0.04707 0.02487 D86 -3.12049 -0.00025 -0.00995 0.00269 -0.00717 -3.12766 Item Value Threshold Converged? Maximum Force 0.000942 0.000450 NO RMS Force 0.000314 0.000300 NO Maximum Displacement 0.046605 0.001800 NO RMS Displacement 0.009634 0.001200 NO Predicted change in Energy=-1.592733D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.340635 1.972489 0.009486 2 6 0 -2.553200 2.606686 0.665354 3 6 0 -2.603112 2.092281 2.130977 4 6 0 -2.603140 0.532183 2.131002 5 6 0 -2.553241 0.017729 0.665396 6 6 0 -1.340656 0.651866 0.009508 7 1 0 -0.559022 2.577767 -0.402696 8 1 0 -2.531417 3.685136 0.634725 9 1 0 -1.734209 2.463288 2.655536 10 1 0 -1.734253 0.161161 2.655577 11 1 0 -2.531493 -1.060722 0.634802 12 1 0 -0.559062 0.046550 -0.402655 13 1 0 -3.476328 0.141153 2.635951 14 1 0 -3.476284 2.483359 2.635917 15 6 0 -5.086188 0.161304 0.610778 16 6 0 -3.801283 0.545230 -0.099622 17 6 0 -3.801259 2.079200 -0.099645 18 6 0 -5.086151 2.463188 0.610746 19 1 0 -3.815228 0.134269 -1.098445 20 1 0 -3.815194 2.490130 -1.098481 21 8 0 -5.516983 -0.919540 0.851329 22 8 0 -5.516913 3.544052 0.851264 23 8 0 -5.764872 1.312262 0.964745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517459 0.000000 3 C 2.471623 1.554076 0.000000 4 C 2.858186 2.540508 1.560098 0.000000 5 C 2.392011 2.588957 2.540508 1.554076 0.000000 6 C 1.320623 2.392011 2.858185 2.471624 1.517459 7 H 1.071063 2.262369 3.291428 3.844796 3.416362 8 H 2.177623 1.079104 2.186571 3.490716 3.667600 9 H 2.719810 2.156880 1.080648 2.181592 3.257642 10 H 3.230733 3.257645 2.181592 1.080648 2.156881 11 H 3.318061 3.667600 3.490716 2.186571 1.079104 12 H 2.118952 3.416362 3.844794 3.291430 2.262369 13 H 3.848805 3.288506 2.196453 1.081821 2.179544 14 H 3.423467 2.179544 1.081821 2.196454 3.288510 15 C 4.203702 3.521208 3.493615 2.934989 2.537600 16 C 2.846711 2.528340 2.967246 2.532074 1.555994 17 C 2.465353 1.555994 2.532074 2.967244 2.528339 18 C 3.825074 2.537601 2.934989 3.493609 3.521205 19 H 3.275695 3.288852 3.966384 3.472293 2.171941 20 H 2.760251 2.171941 3.472294 3.966383 3.288853 21 O 5.149215 4.610083 4.381690 3.497934 3.113970 22 O 4.540891 3.113970 3.497934 4.381684 4.610081 23 O 4.574089 3.475630 3.459083 3.459079 3.475629 6 7 8 9 10 6 C 0.000000 7 H 2.118952 0.000000 8 H 3.318062 2.488544 0.000000 9 H 3.230727 3.278255 2.492414 0.000000 10 H 2.719814 4.071141 4.139771 2.302127 0.000000 11 H 2.177623 4.266808 4.745858 4.139768 2.492413 12 H 1.071063 2.531218 4.266808 4.071133 3.278260 13 H 3.423467 4.866328 4.178226 2.903046 1.742301 14 H 3.848805 4.213372 2.518295 1.742301 2.903044 15 C 3.825073 5.230837 4.352565 4.551476 3.926407 16 C 2.465353 3.838661 3.465665 3.942415 3.465724 17 C 2.846711 3.294315 2.175047 3.465724 3.942415 18 C 4.203702 4.640592 2.832031 3.926408 4.551470 19 H 2.760249 4.130088 4.154600 4.883374 4.292303 20 H 3.275697 3.330834 2.465791 4.292303 4.883376 21 O 4.540890 6.195572 5.492136 5.385914 4.328080 22 O 5.149215 5.204498 2.996661 4.328082 5.385908 23 O 4.574088 5.529220 4.024261 4.519942 4.519937 11 12 13 14 15 11 H 0.000000 12 H 2.488543 0.000000 13 H 2.518297 4.213374 0.000000 14 H 4.178230 4.866328 2.342206 0.000000 15 C 2.832030 4.640591 2.587157 3.476337 0.000000 16 C 2.175047 3.294314 2.784283 3.368255 1.517580 17 C 3.465664 3.838662 3.368248 2.784287 2.415382 18 C 4.352562 5.230837 3.476324 2.587161 2.301884 19 H 2.465791 3.330831 3.749749 4.424768 2.130144 20 H 4.154601 4.130092 4.424761 3.749752 3.156014 21 O 2.996660 5.204496 2.911051 4.350740 1.188138 22 O 5.492134 6.195572 4.350726 2.911052 3.418529 23 O 4.024259 5.529219 3.066245 3.066256 1.382247 16 17 18 19 20 16 C 0.000000 17 C 1.533970 0.000000 18 C 2.415382 1.517580 0.000000 19 H 1.080154 2.186447 3.156017 0.000000 20 H 2.186447 1.080153 2.130144 2.355861 0.000000 21 O 2.448159 3.583364 3.418529 2.794298 4.280619 22 O 3.583364 2.448160 1.188138 4.280621 2.794298 23 O 2.361545 2.361545 1.382247 3.073358 3.073356 21 22 23 21 O 0.000000 22 O 4.463592 0.000000 23 O 2.248388 2.248388 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 2.334016 0.660308 -0.657688 2 6 0 1.100257 1.294478 -0.042587 3 6 0 1.001535 0.780051 1.420551 4 6 0 1.001530 -0.780047 1.420553 5 6 0 1.100253 -1.294480 -0.042582 6 6 0 2.334014 -0.660315 -0.657685 7 1 0 3.128922 1.265603 -1.043584 8 1 0 1.123032 2.372928 -0.072458 9 1 0 1.852467 1.151063 1.973782 10 1 0 1.852457 -1.151064 1.973790 11 1 0 1.123026 -2.372930 -0.072449 12 1 0 3.128919 -1.265614 -1.043579 13 1 0 0.112004 -1.171097 1.896116 14 1 0 0.112014 1.171109 1.896116 15 6 0 -1.429469 -1.150941 -0.181583 16 6 0 -0.121608 -0.766986 -0.848761 17 6 0 -0.121606 0.766984 -0.848763 18 6 0 -1.429466 1.150943 -0.181583 19 1 0 -0.102251 -1.177933 -1.847500 20 1 0 -0.102251 1.177929 -1.847503 21 8 0 -1.868025 -2.231795 0.044461 22 8 0 -1.868020 2.231798 0.044460 23 8 0 -2.119590 0.000002 0.149584 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2798906 0.9244247 0.6843127 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 837.6527128973 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.85D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000001 -0.002547 -0.000001 Ang= -0.29 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.718519801 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000749860 -0.001233875 -0.000425048 2 6 0.000691332 -0.001401924 -0.000240800 3 6 -0.000644833 -0.001211785 -0.001613789 4 6 -0.000644888 0.001211829 -0.001613842 5 6 0.000691299 0.001401833 -0.000240828 6 6 -0.000749800 0.001233917 -0.000425088 7 1 0.000364130 -0.000244051 -0.000059807 8 1 -0.000257570 0.000472946 -0.000093889 9 1 0.000299301 0.000654503 0.000036432 10 1 0.000299354 -0.000654540 0.000036498 11 1 -0.000257654 -0.000472899 -0.000093852 12 1 0.000364125 0.000244046 -0.000059801 13 1 -0.001055769 -0.000372594 0.000349618 14 1 -0.001055847 0.000372593 0.000349590 15 6 -0.001306433 0.000278146 -0.005118205 16 6 0.001830339 -0.000363929 0.003996506 17 6 0.001830192 0.000363897 0.003996635 18 6 -0.001306592 -0.000278115 -0.005118667 19 1 -0.000442484 -0.000922500 0.000016263 20 1 -0.000442423 0.000922619 0.000016243 21 8 0.000560527 -0.002785758 0.001889487 22 8 0.000560768 0.002785669 0.001889563 23 8 0.001422785 -0.000000030 0.002526782 ------------------------------------------------------------------- Cartesian Forces: Max 0.005118667 RMS 0.001484012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002713501 RMS 0.000673291 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= 1.29D-04 DEPred=-1.59D-04 R=-8.12D-01 Trust test=-8.12D-01 RLast= 1.28D-01 DXMaxT set to 2.41D-01 ITU= -1 0 1 0 Eigenvalues --- 0.00334 0.00532 0.00783 0.00917 0.01179 Eigenvalues --- 0.01641 0.01873 0.01976 0.02804 0.03072 Eigenvalues --- 0.03528 0.04121 0.04135 0.04399 0.04727 Eigenvalues --- 0.04938 0.04946 0.05154 0.05172 0.05480 Eigenvalues --- 0.05617 0.06466 0.07528 0.07664 0.07731 Eigenvalues --- 0.07918 0.08423 0.09080 0.09574 0.10596 Eigenvalues --- 0.11973 0.15366 0.15565 0.16000 0.19054 Eigenvalues --- 0.22540 0.23094 0.23881 0.24710 0.24998 Eigenvalues --- 0.25270 0.25507 0.27117 0.27980 0.28093 Eigenvalues --- 0.29141 0.29986 0.32459 0.34114 0.34329 Eigenvalues --- 0.34339 0.34352 0.34409 0.34502 0.34533 Eigenvalues --- 0.35121 0.35212 0.36690 0.41980 0.45485 Eigenvalues --- 0.53565 1.06017 1.06139 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.53922476D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.28842 0.42617 0.28541 Iteration 1 RMS(Cart)= 0.00850961 RMS(Int)= 0.00006537 Iteration 2 RMS(Cart)= 0.00005435 RMS(Int)= 0.00001972 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001972 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86758 0.00000 -0.00345 0.00148 -0.00197 2.86561 R2 2.49562 -0.00124 -0.00318 0.00145 -0.00174 2.49387 R3 2.02401 0.00015 -0.00106 0.00155 0.00049 2.02450 R4 2.93678 -0.00124 -0.00290 0.00005 -0.00284 2.93393 R5 2.03921 0.00047 0.00008 0.00114 0.00122 2.04044 R6 2.94040 -0.00236 -0.00458 -0.00048 -0.00506 2.93535 R7 2.94816 -0.00056 -0.00496 0.00226 -0.00270 2.94545 R8 2.04213 0.00048 0.00039 0.00099 0.00138 2.04351 R9 2.04435 0.00115 0.00144 0.00112 0.00256 2.04691 R10 2.93678 -0.00124 -0.00290 0.00005 -0.00284 2.93393 R11 2.04213 0.00048 0.00039 0.00099 0.00138 2.04351 R12 2.04435 0.00115 0.00144 0.00112 0.00256 2.04691 R13 2.86758 0.00000 -0.00345 0.00148 -0.00197 2.86561 R14 2.03921 0.00047 0.00008 0.00114 0.00122 2.04044 R15 2.94040 -0.00236 -0.00458 -0.00048 -0.00506 2.93535 R16 2.02402 0.00015 -0.00106 0.00155 0.00049 2.02450 R17 2.86781 -0.00075 -0.00436 0.00159 -0.00278 2.86503 R18 2.24526 0.00271 0.00161 0.00056 0.00217 2.24742 R19 2.61207 0.00159 0.00383 -0.00015 0.00369 2.61576 R20 2.89878 0.00106 0.00154 0.00115 0.00269 2.90147 R21 2.04119 0.00034 0.00023 0.00102 0.00125 2.04245 R22 2.86781 -0.00075 -0.00436 0.00159 -0.00278 2.86504 R23 2.04119 0.00034 0.00023 0.00102 0.00125 2.04245 R24 2.24526 0.00271 0.00161 0.00056 0.00217 2.24742 R25 2.61207 0.00159 0.00383 -0.00015 0.00369 2.61576 A1 2.00194 0.00005 0.00031 0.00002 0.00034 2.00228 A2 2.10980 0.00038 0.00358 -0.00105 0.00253 2.11232 A3 2.17140 -0.00043 -0.00390 0.00101 -0.00289 2.16851 A4 1.87019 0.00072 0.00594 0.00021 0.00615 1.87634 A5 1.97065 -0.00002 0.00197 0.00002 0.00199 1.97264 A6 1.86164 0.00023 -0.00028 0.00027 -0.00002 1.86162 A7 1.93716 0.00012 0.00003 0.00031 0.00035 1.93751 A8 1.90254 -0.00102 -0.00625 -0.00102 -0.00727 1.89527 A9 1.91881 -0.00005 -0.00164 0.00016 -0.00147 1.91734 A10 1.90818 0.00007 0.00044 0.00009 0.00053 1.90871 A11 1.89475 -0.00028 0.00002 -0.00082 -0.00080 1.89395 A12 1.92458 -0.00010 -0.00265 0.00019 -0.00247 1.92211 A13 1.92125 0.00003 0.00387 0.00032 0.00418 1.92544 A14 1.94065 0.00024 0.00022 -0.00064 -0.00042 1.94022 A15 1.87371 0.00002 -0.00192 0.00087 -0.00105 1.87267 A16 1.90818 0.00007 0.00044 0.00009 0.00053 1.90871 A17 1.92125 0.00003 0.00387 0.00032 0.00418 1.92544 A18 1.94065 0.00024 0.00022 -0.00064 -0.00042 1.94022 A19 1.89475 -0.00028 0.00002 -0.00082 -0.00080 1.89395 A20 1.92458 -0.00010 -0.00265 0.00019 -0.00247 1.92211 A21 1.87371 0.00002 -0.00192 0.00087 -0.00105 1.87267 A22 1.87019 0.00072 0.00594 0.00020 0.00615 1.87634 A23 1.93716 0.00012 0.00003 0.00031 0.00035 1.93751 A24 1.90254 -0.00102 -0.00625 -0.00102 -0.00727 1.89527 A25 1.97065 -0.00002 0.00197 0.00002 0.00199 1.97264 A26 1.86164 0.00023 -0.00028 0.00027 -0.00002 1.86162 A27 1.91881 -0.00005 -0.00164 0.00016 -0.00147 1.91734 A28 2.00194 0.00005 0.00031 0.00002 0.00034 2.00228 A29 2.17140 -0.00043 -0.00390 0.00101 -0.00289 2.16851 A30 2.10980 0.00038 0.00358 -0.00105 0.00253 2.11232 A31 2.25480 -0.00044 -0.00076 -0.00043 -0.00113 2.25367 A32 1.90175 -0.00085 -0.00160 -0.00022 -0.00169 1.90006 A33 2.12657 0.00131 0.00197 0.00065 0.00269 2.12926 A34 1.94249 -0.00014 0.00009 -0.00040 -0.00032 1.94217 A35 1.91666 -0.00008 -0.00052 0.00036 -0.00016 1.91649 A36 1.91348 -0.00009 -0.00043 -0.00069 -0.00112 1.91235 A37 1.82658 0.00053 0.00140 -0.00021 0.00121 1.82780 A38 1.90253 -0.00040 -0.00372 0.00014 -0.00358 1.89896 A39 1.96108 0.00020 0.00323 0.00082 0.00405 1.96513 A40 1.91666 -0.00008 -0.00052 0.00036 -0.00016 1.91649 A41 1.94249 -0.00014 0.00009 -0.00040 -0.00032 1.94217 A42 1.91348 -0.00009 -0.00043 -0.00069 -0.00112 1.91235 A43 1.82658 0.00053 0.00140 -0.00021 0.00121 1.82779 A44 1.96108 0.00020 0.00323 0.00082 0.00405 1.96513 A45 1.90253 -0.00040 -0.00372 0.00014 -0.00357 1.89896 A46 2.25480 -0.00044 -0.00076 -0.00043 -0.00113 2.25367 A47 1.90175 -0.00085 -0.00160 -0.00022 -0.00169 1.90006 A48 2.12657 0.00131 0.00197 0.00066 0.00269 2.12926 A49 1.96779 0.00068 0.00048 0.00072 0.00129 1.96908 D1 1.02005 -0.00064 -0.00514 -0.00028 -0.00541 1.01464 D2 -3.12492 0.00000 0.00037 0.00027 0.00064 -3.12428 D3 -1.01548 0.00009 -0.00067 0.00066 -0.00001 -1.01549 D4 -2.11140 -0.00045 -0.00486 0.00191 -0.00294 -2.11434 D5 0.02681 0.00019 0.00065 0.00246 0.00311 0.02992 D6 2.13625 0.00027 -0.00040 0.00286 0.00246 2.13871 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.13105 0.00019 0.00023 0.00230 0.00252 -3.12852 D9 3.13105 -0.00019 -0.00023 -0.00230 -0.00252 3.12852 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.96212 0.00056 0.00452 0.00022 0.00473 -0.95739 D12 1.13411 0.00047 0.00949 0.00016 0.00964 1.14376 D13 -3.10089 0.00027 0.00569 0.00083 0.00651 -3.09438 D14 -3.12104 0.00003 -0.00196 -0.00014 -0.00210 -3.12314 D15 -1.02480 -0.00006 0.00301 -0.00020 0.00281 -1.02199 D16 1.02338 -0.00026 -0.00080 0.00048 -0.00032 1.02307 D17 1.04625 0.00068 0.00412 0.00013 0.00425 1.05050 D18 -3.14070 0.00059 0.00910 0.00007 0.00917 -3.13153 D19 -1.09252 0.00040 0.00529 0.00074 0.00604 -1.08648 D20 0.96240 -0.00015 0.00012 -0.00042 -0.00030 0.96210 D21 2.97670 0.00036 0.00157 -0.00069 0.00090 2.97759 D22 -1.20028 -0.00029 -0.00330 -0.00123 -0.00453 -1.20480 D23 -1.05149 -0.00060 -0.00357 -0.00030 -0.00387 -1.05537 D24 0.96281 -0.00008 -0.00212 -0.00057 -0.00268 0.96013 D25 3.06902 -0.00074 -0.00699 -0.00111 -0.00810 3.06092 D26 3.10464 -0.00006 0.00137 -0.00013 0.00124 3.10588 D27 -1.16424 0.00046 0.00282 -0.00040 0.00243 -1.16181 D28 0.94197 -0.00020 -0.00205 -0.00094 -0.00299 0.93898 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.07991 -0.00028 0.00266 -0.00077 0.00189 2.08180 D31 -2.12913 -0.00008 0.00290 0.00012 0.00302 -2.12611 D32 -2.07990 0.00028 -0.00265 0.00076 -0.00189 -2.08179 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 2.07415 0.00020 0.00024 0.00089 0.00113 2.07528 D35 2.12914 0.00008 -0.00290 -0.00013 -0.00302 2.12611 D36 -2.07414 -0.00020 -0.00024 -0.00089 -0.00113 -2.07527 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 0.96212 -0.00056 -0.00452 -0.00021 -0.00473 0.95739 D39 3.12103 -0.00003 0.00196 0.00014 0.00210 3.12313 D40 -1.04625 -0.00068 -0.00413 -0.00012 -0.00425 -1.05051 D41 -1.13412 -0.00047 -0.00949 -0.00015 -0.00964 -1.14376 D42 1.02479 0.00006 -0.00301 0.00020 -0.00281 1.02198 D43 3.14069 -0.00059 -0.00910 -0.00006 -0.00917 3.13153 D44 3.10088 -0.00027 -0.00569 -0.00083 -0.00651 3.09437 D45 -1.02339 0.00026 0.00079 -0.00048 0.00032 -1.02307 D46 1.09251 -0.00040 -0.00529 -0.00074 -0.00604 1.08647 D47 -1.02005 0.00064 0.00514 0.00028 0.00541 -1.01464 D48 2.11140 0.00045 0.00486 -0.00192 0.00294 2.11434 D49 3.12492 0.00000 -0.00037 -0.00027 -0.00064 3.12428 D50 -0.02681 -0.00019 -0.00065 -0.00246 -0.00311 -0.02992 D51 1.01548 -0.00009 0.00067 -0.00066 0.00001 1.01549 D52 -2.13625 -0.00027 0.00040 -0.00286 -0.00246 -2.13871 D53 -0.96281 0.00008 0.00211 0.00057 0.00267 -0.96014 D54 1.05149 0.00060 0.00357 0.00030 0.00387 1.05536 D55 -3.06902 0.00074 0.00699 0.00111 0.00810 -3.06093 D56 -2.97670 -0.00036 -0.00158 0.00069 -0.00090 -2.97760 D57 -0.96240 0.00015 -0.00013 0.00042 0.00030 -0.96210 D58 1.20027 0.00029 0.00329 0.00123 0.00452 1.20479 D59 1.16424 -0.00046 -0.00283 0.00040 -0.00244 1.16180 D60 -3.10464 0.00006 -0.00138 0.00013 -0.00124 -3.10588 D61 -0.94197 0.00020 0.00204 0.00094 0.00299 -0.93899 D62 -1.07014 0.00118 0.01481 0.00354 0.01836 -1.05178 D63 -3.13934 0.00104 0.01457 0.00344 0.01801 -3.12134 D64 1.04250 0.00072 0.01189 0.00252 0.01440 1.05690 D65 2.08344 -0.00049 -0.01787 0.00310 -0.01476 2.06868 D66 0.01423 -0.00063 -0.01811 0.00300 -0.01511 -0.00088 D67 -2.08711 -0.00095 -0.02079 0.00208 -0.01872 -2.10583 D68 -0.02487 0.00109 0.03164 -0.00526 0.02640 0.00153 D69 3.12766 -0.00042 0.00179 -0.00565 -0.00387 3.12379 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -2.08664 -0.00009 -0.00063 0.00041 -0.00022 -2.08686 D72 2.13465 -0.00003 0.00130 -0.00007 0.00123 2.13588 D73 2.08665 0.00009 0.00064 -0.00041 0.00023 2.08687 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -2.06189 0.00006 0.00193 -0.00047 0.00146 -2.06044 D76 -2.13465 0.00003 -0.00129 0.00007 -0.00123 -2.13587 D77 2.06190 -0.00006 -0.00193 0.00047 -0.00145 2.06044 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 1.07014 -0.00118 -0.01483 -0.00353 -0.01836 1.05178 D80 -2.08344 0.00049 0.01786 -0.00310 0.01475 -2.06869 D81 3.13935 -0.00104 -0.01458 -0.00343 -0.01801 3.12134 D82 -0.01423 0.00063 0.01811 -0.00300 0.01511 0.00087 D83 -1.04250 -0.00072 -0.01190 -0.00251 -0.01440 -1.05690 D84 2.08711 0.00095 0.02079 -0.00208 0.01871 2.10582 D85 0.02487 -0.00109 -0.03164 0.00526 -0.02640 -0.00153 D86 -3.12766 0.00042 -0.00178 0.00564 0.00387 -3.12380 Item Value Threshold Converged? Maximum Force 0.002714 0.000450 NO RMS Force 0.000673 0.000300 NO Maximum Displacement 0.035680 0.001800 NO RMS Displacement 0.008524 0.001200 NO Predicted change in Energy=-2.159556D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.340294 1.972027 0.006077 2 6 0 -2.551077 2.606251 0.662795 3 6 0 -2.611802 2.091567 2.126314 4 6 0 -2.611830 0.532900 2.126340 5 6 0 -2.551119 0.018164 0.662838 6 6 0 -1.340315 0.652327 0.006100 7 1 0 -0.556385 2.574895 -0.405948 8 1 0 -2.531183 3.685393 0.632428 9 1 0 -1.748571 2.467071 2.658486 10 1 0 -1.748616 0.157381 2.658528 11 1 0 -2.531260 -1.060979 0.632508 12 1 0 -0.556425 0.049420 -0.405905 13 1 0 -3.491491 0.141808 2.622843 14 1 0 -3.491446 2.482707 2.622808 15 6 0 -5.080568 0.159185 0.611420 16 6 0 -3.798034 0.544518 -0.099366 17 6 0 -3.798011 2.079912 -0.099389 18 6 0 -5.080530 2.465305 0.611393 19 1 0 -3.814425 0.129262 -1.097093 20 1 0 -3.814394 2.495139 -1.097127 21 8 0 -5.501305 -0.923674 0.865964 22 8 0 -5.501233 3.548184 0.865908 23 8 0 -5.749809 1.312260 0.983626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516415 0.000000 3 C 2.475162 1.552571 0.000000 4 C 2.860665 2.538590 1.558667 0.000000 5 C 2.390609 2.588086 2.538591 1.552571 0.000000 6 C 1.319700 2.390609 2.860664 2.475163 1.516415 7 H 1.071321 2.263182 3.297074 3.847997 3.414401 8 H 2.178567 1.079752 2.185972 3.489482 3.667408 9 H 2.728925 2.155498 1.081378 2.183899 3.259423 10 H 3.239623 3.259426 2.183899 1.081378 2.155498 11 H 3.318123 3.667408 3.489483 2.185972 1.079752 12 H 2.116742 3.414402 3.847995 3.297075 2.263182 13 H 3.850300 3.286281 2.195894 1.083177 2.177432 14 H 3.425716 2.177432 1.083176 2.195895 3.286285 15 C 4.200296 3.519815 3.481926 2.920498 2.533898 16 C 2.844184 2.527159 2.958743 2.522099 1.553319 17 C 2.462343 1.553319 2.522099 2.958739 2.527158 18 C 3.820876 2.533898 2.920494 3.481915 3.519810 19 H 3.276292 3.290703 3.960719 3.464055 2.169248 20 H 2.758963 2.169249 3.464055 3.960718 3.290706 21 O 5.141838 4.604943 4.362269 3.472639 3.103533 22 O 4.531775 3.103532 3.472631 4.362256 4.604937 23 O 4.564506 3.465434 3.429307 3.429302 3.465430 6 7 8 9 10 6 C 0.000000 7 H 2.116742 0.000000 8 H 3.318123 2.492240 0.000000 9 H 3.239617 3.289938 2.490321 0.000000 10 H 2.728929 4.081274 4.142989 2.309690 0.000000 11 H 2.178567 4.265923 4.746372 4.142985 2.490320 12 H 1.071321 2.525475 4.265923 4.081267 3.289943 13 H 3.425716 4.869120 4.176234 2.906181 1.743310 14 H 3.850301 4.218583 2.515983 1.743311 2.906179 15 C 3.820876 5.228663 4.351315 4.540817 3.910570 16 C 2.462342 3.837279 3.464899 3.937291 3.457741 17 C 2.844186 3.293497 2.172091 3.457741 3.937289 18 C 4.200294 4.638413 2.826345 3.910568 4.540807 19 H 2.758958 4.132025 4.157405 4.882364 4.286379 20 H 3.276299 3.331473 2.460629 4.286379 4.882366 21 O 4.531775 6.189506 5.488138 5.365939 4.297051 22 O 5.141837 5.197733 2.982370 4.297047 5.365926 23 O 4.564505 5.522392 4.014306 4.488725 4.488718 11 12 13 14 15 11 H 0.000000 12 H 2.492240 0.000000 13 H 2.515984 4.218585 0.000000 14 H 4.176238 4.869120 2.340899 0.000000 15 C 2.826343 4.638412 2.563452 3.459732 0.000000 16 C 2.172091 3.293496 2.768857 3.355712 1.516111 17 C 3.464899 3.837281 3.355703 2.768859 2.416484 18 C 4.351310 5.228662 3.459713 2.563451 2.306120 19 H 2.460630 3.331468 3.733948 4.413692 2.126741 20 H 4.157409 4.132032 4.413685 3.733948 3.158958 21 O 2.982369 5.197730 2.874236 4.327756 1.189284 22 O 5.488132 6.189505 4.327733 2.874227 3.424476 23 O 4.014300 5.522391 3.026052 3.026064 1.384198 16 17 18 19 20 16 C 0.000000 17 C 1.535393 0.000000 18 C 2.416484 1.516111 0.000000 19 H 1.080816 2.191054 3.158962 0.000000 20 H 2.191054 1.080817 2.126742 2.365878 0.000000 21 O 2.447159 3.585338 3.424476 2.794249 4.288086 22 O 3.585338 2.447159 1.189284 4.288090 2.794250 23 O 2.360451 2.360451 1.384198 3.078082 3.078079 21 22 23 21 O 0.000000 22 O 4.471858 0.000000 23 O 2.252777 2.252777 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 2.335686 0.659841 -0.646430 2 6 0 1.099139 1.294041 -0.039589 3 6 0 0.978835 0.779338 1.420234 4 6 0 0.978826 -0.779329 1.420241 5 6 0 1.099130 -1.294046 -0.039578 6 6 0 2.335682 -0.659859 -0.646423 7 1 0 3.135725 1.262724 -1.026163 8 1 0 1.120239 2.373183 -0.069107 9 1 0 1.819658 1.154847 1.987145 10 1 0 1.819643 -1.154842 1.987158 11 1 0 1.120224 -2.373188 -0.069086 12 1 0 3.135717 -1.262751 -1.026150 13 1 0 0.079669 -1.170438 1.880482 14 1 0 0.079684 1.170461 1.880475 15 6 0 -1.426124 -1.153058 -0.194024 16 6 0 -0.115697 -0.767699 -0.851954 17 6 0 -0.115693 0.767694 -0.851957 18 6 0 -1.426116 1.153062 -0.194023 19 1 0 -0.091412 -1.182944 -1.849524 20 1 0 -0.091412 1.182934 -1.849530 21 8 0 -1.856870 -2.235926 0.043151 22 8 0 -1.856856 2.235933 0.043150 23 8 0 -2.109992 0.000004 0.150615 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2783195 0.9305073 0.6868008 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 838.4769341431 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.83D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000001 0.002520 0.000001 Ang= 0.29 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.718734512 A.U. after 11 cycles NFock= 11 Conv=0.89D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002475 -0.000276520 -0.000004144 2 6 -0.000111072 -0.000242210 -0.000010712 3 6 0.000069180 -0.000007306 -0.000113898 4 6 0.000069105 0.000007298 -0.000113845 5 6 -0.000111148 0.000242161 -0.000010731 6 6 0.000002449 0.000276560 -0.000004178 7 1 -0.000023670 -0.000037877 0.000006068 8 1 -0.000003657 0.000007492 -0.000014095 9 1 0.000000388 -0.000011824 0.000057851 10 1 0.000000412 0.000011817 0.000057821 11 1 -0.000003682 -0.000007482 -0.000014090 12 1 -0.000023669 0.000037881 0.000006067 13 1 -0.000024001 -0.000010489 0.000017737 14 1 -0.000024016 0.000010489 0.000017738 15 6 0.000009577 0.000238591 -0.000041989 16 6 0.000185640 -0.000021670 0.000153992 17 6 0.000185692 0.000021648 0.000154194 18 6 0.000009083 -0.000238575 -0.000042847 19 1 -0.000075654 -0.000010480 -0.000032594 20 1 -0.000075697 0.000010518 -0.000032540 21 8 -0.000024034 -0.000203600 0.000025867 22 8 -0.000023843 0.000203569 0.000026157 23 8 -0.000009857 0.000000011 -0.000087829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000276560 RMS 0.000099738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000352432 RMS 0.000047257 Search for a local minimum. Step number 5 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 5 DE= -2.15D-04 DEPred=-2.16D-04 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 7.94D-02 DXNew= 4.0519D-01 2.3830D-01 Trust test= 9.94D-01 RLast= 7.94D-02 DXMaxT set to 2.41D-01 ITU= 1 -1 0 1 0 Eigenvalues --- 0.00334 0.00534 0.00785 0.00982 0.01179 Eigenvalues --- 0.01639 0.01867 0.01979 0.02819 0.03084 Eigenvalues --- 0.03526 0.04129 0.04390 0.04400 0.04776 Eigenvalues --- 0.04932 0.04939 0.05137 0.05166 0.05479 Eigenvalues --- 0.05622 0.06515 0.07542 0.07726 0.07736 Eigenvalues --- 0.07927 0.08442 0.09107 0.09735 0.10613 Eigenvalues --- 0.12097 0.15545 0.15611 0.16000 0.19068 Eigenvalues --- 0.22598 0.23087 0.23982 0.24994 0.25057 Eigenvalues --- 0.25285 0.25504 0.27136 0.27982 0.28569 Eigenvalues --- 0.29148 0.29929 0.32305 0.34114 0.34329 Eigenvalues --- 0.34337 0.34352 0.34411 0.34502 0.34523 Eigenvalues --- 0.34982 0.35212 0.36746 0.42963 0.45494 Eigenvalues --- 0.54119 1.06017 1.06473 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-6.23546605D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.92483 0.01700 0.02503 0.03314 Iteration 1 RMS(Cart)= 0.00040573 RMS(Int)= 0.00000113 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86561 -0.00003 -0.00017 0.00004 -0.00012 2.86549 R2 2.49387 -0.00035 -0.00018 -0.00039 -0.00056 2.49331 R3 2.02450 -0.00004 -0.00014 0.00007 -0.00007 2.02443 R4 2.93393 -0.00007 -0.00006 -0.00015 -0.00021 2.93372 R5 2.04044 0.00001 -0.00009 0.00014 0.00005 2.04049 R6 2.93535 -0.00014 -0.00006 -0.00042 -0.00049 2.93486 R7 2.94545 -0.00010 -0.00025 -0.00003 -0.00028 2.94518 R8 2.04351 0.00002 -0.00007 0.00017 0.00010 2.04360 R9 2.04691 0.00003 -0.00006 0.00018 0.00012 2.04703 R10 2.93393 -0.00007 -0.00006 -0.00015 -0.00021 2.93372 R11 2.04351 0.00002 -0.00007 0.00017 0.00010 2.04360 R12 2.04691 0.00003 -0.00006 0.00018 0.00012 2.04703 R13 2.86561 -0.00003 -0.00017 0.00004 -0.00012 2.86549 R14 2.04044 0.00001 -0.00009 0.00014 0.00005 2.04049 R15 2.93535 -0.00014 -0.00006 -0.00042 -0.00049 2.93486 R16 2.02450 -0.00004 -0.00014 0.00007 -0.00007 2.02443 R17 2.86503 -0.00002 -0.00020 0.00015 -0.00005 2.86499 R18 2.24742 0.00020 -0.00002 0.00021 0.00020 2.24762 R19 2.61576 -0.00002 0.00007 -0.00008 -0.00001 2.61575 R20 2.90147 -0.00010 -0.00006 -0.00028 -0.00033 2.90114 R21 2.04245 0.00004 -0.00008 0.00020 0.00013 2.04257 R22 2.86504 -0.00002 -0.00020 0.00015 -0.00005 2.86499 R23 2.04245 0.00004 -0.00008 0.00020 0.00013 2.04257 R24 2.24742 0.00020 -0.00002 0.00021 0.00020 2.24762 R25 2.61576 -0.00002 0.00007 -0.00008 -0.00001 2.61575 A1 2.00228 0.00001 0.00001 -0.00014 -0.00013 2.00215 A2 2.11232 0.00001 0.00014 0.00004 0.00018 2.11250 A3 2.16851 -0.00002 -0.00014 0.00009 -0.00005 2.16846 A4 1.87634 0.00001 0.00009 0.00007 0.00016 1.87650 A5 1.97264 0.00000 0.00004 -0.00020 -0.00016 1.97248 A6 1.86162 -0.00001 -0.00003 0.00004 0.00001 1.86163 A7 1.93751 -0.00002 -0.00002 -0.00002 -0.00004 1.93747 A8 1.89527 0.00005 -0.00005 0.00033 0.00028 1.89555 A9 1.91734 -0.00003 -0.00004 -0.00019 -0.00023 1.91711 A10 1.90871 -0.00003 0.00000 -0.00017 -0.00017 1.90855 A11 1.89395 0.00005 0.00005 0.00049 0.00054 1.89449 A12 1.92211 0.00000 -0.00006 -0.00001 -0.00007 1.92204 A13 1.92544 -0.00002 0.00005 -0.00009 -0.00004 1.92539 A14 1.94022 0.00001 0.00005 -0.00015 -0.00010 1.94012 A15 1.87267 -0.00001 -0.00009 -0.00005 -0.00014 1.87253 A16 1.90871 -0.00003 0.00000 -0.00017 -0.00017 1.90855 A17 1.92544 -0.00002 0.00005 -0.00009 -0.00004 1.92539 A18 1.94022 0.00001 0.00005 -0.00015 -0.00010 1.94012 A19 1.89395 0.00005 0.00005 0.00049 0.00054 1.89449 A20 1.92211 0.00000 -0.00006 -0.00001 -0.00007 1.92204 A21 1.87267 -0.00001 -0.00009 -0.00005 -0.00014 1.87253 A22 1.87634 0.00001 0.00009 0.00007 0.00016 1.87650 A23 1.93751 -0.00002 -0.00002 -0.00002 -0.00004 1.93747 A24 1.89527 0.00005 -0.00005 0.00033 0.00028 1.89555 A25 1.97264 0.00000 0.00004 -0.00020 -0.00016 1.97248 A26 1.86162 -0.00001 -0.00003 0.00004 0.00001 1.86163 A27 1.91734 -0.00003 -0.00004 -0.00019 -0.00023 1.91711 A28 2.00228 0.00001 0.00001 -0.00014 -0.00013 2.00215 A29 2.16851 -0.00002 -0.00014 0.00009 -0.00005 2.16846 A30 2.11232 0.00001 0.00014 0.00004 0.00018 2.11250 A31 2.25367 -0.00006 0.00002 -0.00026 -0.00024 2.25343 A32 1.90006 0.00001 -0.00003 0.00006 0.00003 1.90009 A33 2.12926 0.00006 0.00000 0.00021 0.00022 2.12948 A34 1.94217 0.00005 0.00001 0.00055 0.00056 1.94273 A35 1.91649 -0.00002 -0.00003 -0.00009 -0.00012 1.91637 A36 1.91235 0.00002 0.00004 0.00025 0.00030 1.91265 A37 1.82780 0.00000 0.00004 -0.00001 0.00003 1.82782 A38 1.89896 -0.00005 -0.00006 -0.00063 -0.00069 1.89827 A39 1.96513 0.00000 -0.00001 -0.00007 -0.00008 1.96505 A40 1.91649 -0.00002 -0.00003 -0.00009 -0.00012 1.91637 A41 1.94217 0.00005 0.00001 0.00055 0.00056 1.94273 A42 1.91235 0.00002 0.00004 0.00025 0.00030 1.91265 A43 1.82779 0.00000 0.00004 -0.00001 0.00003 1.82782 A44 1.96513 0.00000 -0.00001 -0.00007 -0.00008 1.96505 A45 1.89896 -0.00005 -0.00006 -0.00063 -0.00069 1.89826 A46 2.25367 -0.00006 0.00002 -0.00026 -0.00024 2.25343 A47 1.90006 0.00001 -0.00003 0.00006 0.00003 1.90009 A48 2.12926 0.00006 0.00000 0.00021 0.00022 2.12948 A49 1.96908 -0.00003 -0.00004 -0.00009 -0.00012 1.96895 D1 1.01464 0.00003 -0.00008 0.00026 0.00018 1.01482 D2 -3.12428 0.00001 -0.00001 0.00015 0.00014 -3.12414 D3 -1.01549 -0.00003 -0.00006 -0.00018 -0.00023 -1.01572 D4 -2.11434 0.00002 -0.00022 0.00023 0.00000 -2.11434 D5 0.02992 0.00000 -0.00016 0.00012 -0.00003 0.02988 D6 2.13871 -0.00003 -0.00020 -0.00021 -0.00041 2.13830 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.12852 0.00000 -0.00015 -0.00003 -0.00019 -3.12871 D9 3.12852 0.00000 0.00015 0.00003 0.00018 3.12871 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.95739 0.00000 0.00007 -0.00023 -0.00016 -0.95755 D12 1.14376 -0.00001 0.00016 -0.00015 0.00001 1.14377 D13 -3.09438 0.00000 0.00005 0.00007 0.00012 -3.09425 D14 -3.12314 0.00001 -0.00003 -0.00002 -0.00005 -3.12319 D15 -1.02199 0.00000 0.00006 0.00006 0.00013 -1.02186 D16 1.02307 0.00001 -0.00005 0.00028 0.00023 1.02330 D17 1.05050 0.00002 0.00006 0.00001 0.00008 1.05058 D18 -3.13153 0.00001 0.00015 0.00010 0.00025 -3.13128 D19 -1.08648 0.00002 0.00004 0.00032 0.00036 -1.08612 D20 0.96210 0.00001 0.00003 0.00020 0.00023 0.96233 D21 2.97759 0.00003 0.00007 0.00046 0.00052 2.97812 D22 -1.20480 0.00001 0.00003 0.00018 0.00021 -1.20459 D23 -1.05537 -0.00002 -0.00004 -0.00006 -0.00010 -1.05547 D24 0.96013 0.00000 -0.00001 0.00020 0.00019 0.96032 D25 3.06092 -0.00002 -0.00004 -0.00008 -0.00012 3.06080 D26 3.10588 -0.00001 0.00003 -0.00012 -0.00009 3.10579 D27 -1.16181 0.00001 0.00007 0.00013 0.00020 -1.16161 D28 0.93898 -0.00001 0.00003 -0.00014 -0.00011 0.93887 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.08180 0.00003 0.00010 0.00043 0.00053 2.08233 D31 -2.12611 0.00001 0.00004 0.00022 0.00027 -2.12584 D32 -2.08179 -0.00003 -0.00010 -0.00044 -0.00053 -2.08233 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 2.07528 -0.00002 -0.00005 -0.00022 -0.00027 2.07501 D35 2.12611 -0.00001 -0.00004 -0.00023 -0.00027 2.12585 D36 -2.07527 0.00002 0.00005 0.00021 0.00026 -2.07501 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 0.95739 0.00000 -0.00007 0.00023 0.00016 0.95755 D39 3.12313 -0.00001 0.00003 0.00002 0.00005 3.12318 D40 -1.05051 -0.00002 -0.00006 -0.00001 -0.00008 -1.05058 D41 -1.14376 0.00001 -0.00016 0.00015 -0.00001 -1.14378 D42 1.02198 0.00000 -0.00006 -0.00006 -0.00012 1.02186 D43 3.13153 -0.00001 -0.00015 -0.00010 -0.00025 3.13128 D44 3.09437 0.00000 -0.00005 -0.00007 -0.00012 3.09425 D45 -1.02307 -0.00001 0.00005 -0.00028 -0.00023 -1.02330 D46 1.08647 -0.00002 -0.00004 -0.00031 -0.00036 1.08612 D47 -1.01464 -0.00003 0.00008 -0.00026 -0.00018 -1.01482 D48 2.11434 -0.00002 0.00022 -0.00023 0.00000 2.11434 D49 3.12428 -0.00001 0.00001 -0.00015 -0.00014 3.12414 D50 -0.02992 0.00000 0.00016 -0.00012 0.00003 -0.02988 D51 1.01549 0.00003 0.00006 0.00018 0.00023 1.01572 D52 -2.13871 0.00003 0.00020 0.00021 0.00041 -2.13830 D53 -0.96014 0.00000 0.00001 -0.00019 -0.00018 -0.96032 D54 1.05536 0.00002 0.00004 0.00006 0.00011 1.05547 D55 -3.06093 0.00002 0.00004 0.00008 0.00013 -3.06080 D56 -2.97760 -0.00003 -0.00007 -0.00045 -0.00051 -2.97811 D57 -0.96210 -0.00001 -0.00003 -0.00020 -0.00023 -0.96233 D58 1.20479 -0.00001 -0.00003 -0.00018 -0.00021 1.20459 D59 1.16180 -0.00001 -0.00007 -0.00012 -0.00019 1.16161 D60 -3.10588 0.00001 -0.00003 0.00013 0.00010 -3.10579 D61 -0.93899 0.00001 -0.00003 0.00015 0.00012 -0.93887 D62 -1.05178 0.00000 -0.00046 0.00102 0.00056 -1.05122 D63 -3.12134 0.00000 -0.00046 0.00086 0.00040 -3.12094 D64 1.05690 0.00001 -0.00044 0.00127 0.00083 1.05773 D65 2.06868 0.00001 -0.00032 0.00129 0.00098 2.06966 D66 -0.00088 0.00001 -0.00031 0.00113 0.00082 -0.00006 D67 -2.10583 0.00003 -0.00029 0.00154 0.00125 -2.10458 D68 0.00153 -0.00002 0.00054 -0.00197 -0.00143 0.00010 D69 3.12379 -0.00001 0.00067 -0.00172 -0.00105 3.12274 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -2.08686 -0.00005 -0.00002 -0.00060 -0.00062 -2.08748 D72 2.13588 0.00000 0.00003 0.00021 0.00024 2.13612 D73 2.08687 0.00005 0.00002 0.00059 0.00061 2.08748 D74 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D75 -2.06044 0.00005 0.00005 0.00080 0.00085 -2.05959 D76 -2.13587 0.00000 -0.00003 -0.00022 -0.00025 -2.13612 D77 2.06044 -0.00005 -0.00005 -0.00081 -0.00086 2.05959 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 1.05178 0.00000 0.00046 -0.00104 -0.00058 1.05120 D80 -2.06869 -0.00001 0.00032 -0.00128 -0.00097 -2.06966 D81 3.12134 0.00000 0.00045 -0.00087 -0.00042 3.12092 D82 0.00087 -0.00001 0.00031 -0.00112 -0.00081 0.00006 D83 -1.05690 -0.00001 0.00044 -0.00128 -0.00084 -1.05774 D84 2.10582 -0.00003 0.00029 -0.00153 -0.00124 2.10458 D85 -0.00153 0.00002 -0.00054 0.00196 0.00142 -0.00011 D86 -3.12380 0.00001 -0.00067 0.00174 0.00107 -3.12273 Item Value Threshold Converged? Maximum Force 0.000352 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.002929 0.001800 NO RMS Displacement 0.000406 0.001200 YES Predicted change in Energy=-7.343745D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.340394 1.971879 0.005974 2 6 0 -2.551034 2.605897 0.663005 3 6 0 -2.611388 2.091492 2.126519 4 6 0 -2.611414 0.532972 2.126544 5 6 0 -2.551075 0.018518 0.663047 6 6 0 -1.340415 0.652477 0.005995 7 1 0 -0.556668 2.574683 -0.406389 8 1 0 -2.531190 3.685062 0.632494 9 1 0 -1.748253 2.466971 2.658968 10 1 0 -1.748293 0.157481 2.659006 11 1 0 -2.531265 -1.060649 0.632570 12 1 0 -0.556708 0.049635 -0.406349 13 1 0 -3.491167 0.141957 2.623083 14 1 0 -3.491127 2.482553 2.623048 15 6 0 -5.080779 0.159237 0.611132 16 6 0 -3.797902 0.544606 -0.098961 17 6 0 -3.797878 2.079823 -0.098985 18 6 0 -5.080744 2.465256 0.611093 19 1 0 -3.814620 0.129401 -1.096775 20 1 0 -3.814583 2.494996 -1.096813 21 8 0 -5.501254 -0.923841 0.865664 22 8 0 -5.501177 3.548355 0.865603 23 8 0 -5.750797 1.312263 0.982076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516350 0.000000 3 C 2.475166 1.552459 0.000000 4 C 2.860553 2.538230 1.558520 0.000000 5 C 2.390211 2.587378 2.538230 1.552459 0.000000 6 C 1.319402 2.390211 2.860553 2.475167 1.516350 7 H 1.071281 2.263200 3.297116 3.847898 3.413990 8 H 2.178422 1.079779 2.185866 3.489168 3.666725 9 H 2.729439 2.155835 1.081429 2.183775 3.259316 10 H 3.239907 3.259318 2.183775 1.081429 2.155835 11 H 3.317683 3.666725 3.489168 2.185866 1.079779 12 H 2.116411 3.413990 3.847897 3.297117 2.263200 13 H 3.850156 3.285842 2.195740 1.083240 2.177327 14 H 3.425714 2.177327 1.083240 2.195740 3.285843 15 C 4.200282 3.519722 3.482513 2.921287 2.534147 16 C 2.843847 2.526696 2.958620 2.522055 1.553062 17 C 2.462092 1.553062 2.522056 2.958619 2.526695 18 C 3.820970 2.534148 2.921290 3.482514 3.519723 19 H 3.276061 3.290365 3.960706 3.464154 2.169288 20 H 2.758877 2.169289 3.464154 3.960705 3.290364 21 O 5.141694 4.604771 4.362719 3.473226 3.103651 22 O 4.531706 3.103646 3.473217 4.362710 4.604767 23 O 4.565032 3.466089 3.431157 3.431155 3.466089 6 7 8 9 10 6 C 0.000000 7 H 2.116411 0.000000 8 H 3.317683 2.492180 0.000000 9 H 3.239905 3.290576 2.490650 0.000000 10 H 2.729442 4.081603 4.142887 2.309489 0.000000 11 H 2.178422 4.265455 4.745711 4.142885 2.490649 12 H 1.071281 2.525048 4.265455 4.081600 3.290579 13 H 3.425714 4.868998 4.175835 2.905981 1.743314 14 H 3.850156 4.218652 2.515912 1.743314 2.905980 15 C 3.820969 5.228510 4.351127 4.541475 3.911427 16 C 2.462092 3.836838 3.464398 3.937349 3.457911 17 C 2.843846 3.293148 2.171716 3.457911 3.937349 18 C 4.200282 4.638374 2.826413 3.911431 4.541476 19 H 2.758877 4.131620 4.156956 4.882592 4.286769 20 H 3.276060 3.331223 2.460458 4.286770 4.882592 21 O 4.531710 6.189242 5.487954 5.366429 4.297680 22 O 5.141690 5.197516 2.982256 4.297672 5.366420 23 O 4.565032 5.522727 4.014754 4.490621 4.490619 11 12 13 14 15 11 H 0.000000 12 H 2.492180 0.000000 13 H 2.515912 4.218653 0.000000 14 H 4.175837 4.868999 2.340596 0.000000 15 C 2.826412 4.638373 2.564198 3.460144 0.000000 16 C 2.171716 3.293148 2.768707 3.355455 1.516085 17 C 3.464397 3.836837 3.355452 2.768709 2.416352 18 C 4.351127 5.228510 3.460141 2.564204 2.306019 19 H 2.460458 3.331222 3.733915 4.413508 2.126264 20 H 4.156956 4.131619 4.413504 3.733918 3.158497 21 O 2.982261 5.197519 2.874873 4.328109 1.189388 22 O 5.487950 6.189239 4.328097 2.874865 3.424560 23 O 4.014754 5.522727 3.027945 3.027949 1.384193 16 17 18 19 20 16 C 0.000000 17 C 1.535217 0.000000 18 C 2.416352 1.516085 0.000000 19 H 1.080883 2.190893 3.158496 0.000000 20 H 2.190892 1.080883 2.126263 2.365595 0.000000 21 O 2.447089 3.585253 3.424560 2.793783 4.287729 22 O 3.585253 2.447089 1.189388 4.287732 2.793787 23 O 2.360452 2.360452 1.384193 3.077266 3.077265 21 22 23 21 O 0.000000 22 O 4.472196 0.000000 23 O 2.252995 2.252994 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 2.335429 0.659696 -0.647111 2 6 0 1.099191 1.293687 -0.039584 3 6 0 0.979691 0.779261 1.420284 4 6 0 0.979687 -0.779259 1.420287 5 6 0 1.099187 -1.293691 -0.039579 6 6 0 2.335427 -0.659706 -0.647109 7 1 0 3.135186 1.262517 -1.027425 8 1 0 1.120237 2.372854 -0.069253 9 1 0 1.820575 1.154745 1.987218 10 1 0 1.820567 -1.154744 1.987225 11 1 0 1.120230 -2.372857 -0.069243 12 1 0 3.135182 -1.262531 -1.027420 13 1 0 0.080573 -1.170293 1.880826 14 1 0 0.080580 1.170303 1.880823 15 6 0 -1.426348 -1.153007 -0.193783 16 6 0 -0.115802 -0.767610 -0.851393 17 6 0 -0.115799 0.767607 -0.851396 18 6 0 -1.426346 1.153011 -0.193790 19 1 0 -0.092135 -1.182801 -1.849072 20 1 0 -0.092131 1.182793 -1.849077 21 8 0 -1.856760 -2.236095 0.043517 22 8 0 -1.856746 2.236101 0.043519 23 8 0 -2.110840 0.000004 0.149768 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2783714 0.9303759 0.6867468 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 838.4762593757 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.83D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000094 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.718735261 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022326 0.000039261 -0.000013148 2 6 -0.000051653 0.000031802 -0.000007212 3 6 -0.000002244 0.000029701 -0.000029193 4 6 -0.000002187 -0.000029657 -0.000029190 5 6 -0.000051528 -0.000031705 -0.000007441 6 6 0.000022494 -0.000039342 -0.000012931 7 1 -0.000011116 0.000001341 0.000007365 8 1 0.000008889 0.000000664 0.000003568 9 1 -0.000014005 0.000005557 -0.000011877 10 1 -0.000013996 -0.000005543 -0.000011885 11 1 0.000008917 -0.000000670 0.000003548 12 1 -0.000011106 -0.000001341 0.000007358 13 1 0.000004571 -0.000008534 -0.000004232 14 1 0.000004542 0.000008523 -0.000004280 15 6 -0.000019983 0.000029723 0.000004877 16 6 0.000073369 -0.000035023 0.000062473 17 6 0.000072715 0.000035052 0.000061448 18 6 -0.000018208 -0.000029817 0.000007916 19 1 -0.000012994 -0.000000893 -0.000002878 20 1 -0.000012712 0.000000820 -0.000002975 21 8 0.000008412 0.000007283 0.000011289 22 8 0.000007762 -0.000007192 0.000010165 23 8 -0.000012265 -0.000000012 -0.000042765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073369 RMS 0.000024978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059006 RMS 0.000013088 Search for a local minimum. Step number 6 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 5 6 DE= -7.49D-07 DEPred=-7.34D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 4.99D-03 DXMaxT set to 2.41D-01 ITU= 0 1 -1 0 1 0 Eigenvalues --- 0.00334 0.00534 0.00785 0.00811 0.01176 Eigenvalues --- 0.01639 0.01867 0.01974 0.02824 0.03083 Eigenvalues --- 0.03525 0.04129 0.04211 0.04399 0.04734 Eigenvalues --- 0.04904 0.04932 0.05137 0.05214 0.05421 Eigenvalues --- 0.05624 0.06566 0.07541 0.07734 0.07734 Eigenvalues --- 0.07924 0.08794 0.09119 0.10250 0.10609 Eigenvalues --- 0.12097 0.15548 0.15753 0.16000 0.19069 Eigenvalues --- 0.22194 0.23087 0.23550 0.24848 0.24994 Eigenvalues --- 0.25503 0.25667 0.27247 0.27981 0.28783 Eigenvalues --- 0.29147 0.30133 0.32196 0.34114 0.34280 Eigenvalues --- 0.34329 0.34352 0.34492 0.34502 0.34558 Eigenvalues --- 0.34852 0.35212 0.36841 0.43001 0.45493 Eigenvalues --- 0.60328 1.06017 1.08050 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-6.62092986D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.14602 -0.09661 -0.01323 -0.02158 -0.01460 Iteration 1 RMS(Cart)= 0.00025824 RMS(Int)= 0.00000090 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86549 0.00002 0.00006 0.00003 0.00009 2.86558 R2 2.49331 0.00006 -0.00001 0.00003 0.00003 2.49333 R3 2.02443 -0.00001 0.00007 -0.00011 -0.00004 2.02439 R4 2.93372 -0.00004 -0.00002 -0.00016 -0.00019 2.93353 R5 2.04049 0.00000 0.00006 -0.00005 0.00001 2.04050 R6 2.93486 -0.00006 -0.00009 -0.00025 -0.00034 2.93453 R7 2.94518 0.00005 0.00008 0.00014 0.00022 2.94540 R8 2.04360 -0.00002 0.00006 -0.00010 -0.00004 2.04357 R9 2.04703 0.00000 0.00007 -0.00007 0.00000 2.04703 R10 2.93372 -0.00004 -0.00002 -0.00016 -0.00019 2.93353 R11 2.04360 -0.00002 0.00006 -0.00010 -0.00004 2.04357 R12 2.04703 0.00000 0.00007 -0.00007 0.00000 2.04703 R13 2.86549 0.00002 0.00006 0.00003 0.00009 2.86558 R14 2.04049 0.00000 0.00006 -0.00005 0.00001 2.04050 R15 2.93486 -0.00006 -0.00009 -0.00025 -0.00034 2.93453 R16 2.02443 -0.00001 0.00007 -0.00011 -0.00004 2.02439 R17 2.86499 0.00001 0.00008 -0.00001 0.00007 2.86506 R18 2.24762 -0.00001 0.00005 -0.00004 0.00002 2.24763 R19 2.61575 -0.00002 -0.00001 -0.00009 -0.00011 2.61564 R20 2.90114 0.00003 0.00001 0.00003 0.00004 2.90118 R21 2.04257 0.00000 0.00007 -0.00004 0.00003 2.04260 R22 2.86499 0.00001 0.00008 -0.00001 0.00007 2.86506 R23 2.04257 0.00000 0.00007 -0.00004 0.00003 2.04260 R24 2.24762 -0.00001 0.00005 -0.00004 0.00002 2.24763 R25 2.61575 -0.00002 -0.00001 -0.00009 -0.00011 2.61564 A1 2.00215 0.00000 -0.00002 0.00006 0.00004 2.00219 A2 2.11250 -0.00001 -0.00003 -0.00007 -0.00010 2.11240 A3 2.16846 0.00001 0.00005 0.00001 0.00006 2.16852 A4 1.87650 0.00001 0.00002 -0.00007 -0.00005 1.87645 A5 1.97248 0.00000 -0.00003 0.00000 -0.00002 1.97245 A6 1.86163 0.00000 0.00001 -0.00002 -0.00001 1.86162 A7 1.93747 0.00000 0.00001 0.00004 0.00005 1.93752 A8 1.89555 -0.00002 0.00000 -0.00012 -0.00012 1.89543 A9 1.91711 0.00001 -0.00002 0.00017 0.00014 1.91725 A10 1.90855 0.00001 -0.00002 0.00006 0.00004 1.90858 A11 1.89449 -0.00001 0.00004 -0.00003 0.00000 1.89450 A12 1.92204 -0.00001 0.00000 -0.00008 -0.00007 1.92197 A13 1.92539 0.00001 0.00000 0.00004 0.00004 1.92543 A14 1.94012 0.00000 -0.00005 0.00009 0.00005 1.94017 A15 1.87253 0.00000 0.00003 -0.00009 -0.00006 1.87247 A16 1.90855 0.00001 -0.00002 0.00006 0.00004 1.90858 A17 1.92539 0.00001 0.00000 0.00004 0.00004 1.92543 A18 1.94012 0.00000 -0.00005 0.00009 0.00005 1.94017 A19 1.89449 -0.00001 0.00004 -0.00003 0.00000 1.89450 A20 1.92204 -0.00001 0.00000 -0.00007 -0.00007 1.92197 A21 1.87253 0.00000 0.00003 -0.00009 -0.00006 1.87247 A22 1.87650 0.00001 0.00002 -0.00008 -0.00005 1.87645 A23 1.93747 0.00000 0.00001 0.00004 0.00005 1.93752 A24 1.89555 -0.00002 0.00000 -0.00012 -0.00012 1.89543 A25 1.97248 0.00000 -0.00003 0.00000 -0.00002 1.97245 A26 1.86163 0.00000 0.00001 -0.00003 -0.00001 1.86162 A27 1.91711 0.00001 -0.00002 0.00017 0.00014 1.91725 A28 2.00215 0.00000 -0.00002 0.00006 0.00004 2.00219 A29 2.16846 0.00001 0.00005 0.00001 0.00006 2.16852 A30 2.11250 -0.00001 -0.00003 -0.00007 -0.00010 2.11240 A31 2.25343 -0.00001 -0.00005 -0.00002 -0.00007 2.25336 A32 1.90009 0.00001 0.00000 0.00008 0.00008 1.90017 A33 2.12948 -0.00001 0.00006 -0.00007 -0.00001 2.12947 A34 1.94273 0.00001 0.00006 0.00019 0.00025 1.94298 A35 1.91637 0.00001 0.00000 0.00009 0.00009 1.91646 A36 1.91265 -0.00001 0.00001 0.00006 0.00007 1.91272 A37 1.82782 -0.00001 -0.00001 -0.00005 -0.00006 1.82777 A38 1.89827 0.00000 -0.00009 -0.00020 -0.00029 1.89798 A39 1.96505 0.00000 0.00002 -0.00010 -0.00007 1.96498 A40 1.91637 0.00001 0.00000 0.00009 0.00009 1.91646 A41 1.94273 0.00001 0.00006 0.00018 0.00024 1.94297 A42 1.91265 -0.00001 0.00001 0.00006 0.00007 1.91272 A43 1.82782 -0.00001 -0.00001 -0.00005 -0.00006 1.82777 A44 1.96505 0.00000 0.00002 -0.00009 -0.00007 1.96498 A45 1.89826 0.00000 -0.00009 -0.00019 -0.00028 1.89798 A46 2.25343 -0.00001 -0.00005 -0.00002 -0.00007 2.25336 A47 1.90009 0.00001 0.00000 0.00008 0.00008 1.90017 A48 2.12948 -0.00001 0.00006 -0.00006 0.00000 2.12947 A49 1.96895 0.00000 0.00002 -0.00007 -0.00005 1.96891 D1 1.01482 -0.00001 0.00002 -0.00006 -0.00004 1.01478 D2 -3.12414 0.00000 0.00003 -0.00006 -0.00003 -3.12417 D3 -1.01572 0.00001 0.00000 0.00013 0.00013 -1.01559 D4 -2.11434 -0.00001 0.00010 -0.00012 -0.00002 -2.11435 D5 0.02988 0.00000 0.00012 -0.00012 0.00000 0.02988 D6 2.13830 0.00001 0.00008 0.00007 0.00016 2.13846 D7 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D8 -3.12871 0.00000 0.00009 -0.00006 0.00003 -3.12868 D9 3.12871 0.00000 -0.00009 0.00006 -0.00002 3.12869 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.95755 0.00000 -0.00002 0.00006 0.00004 -0.95751 D12 1.14377 0.00001 0.00000 0.00012 0.00011 1.14388 D13 -3.09425 0.00000 0.00005 -0.00005 0.00000 -3.09425 D14 -3.12319 0.00000 -0.00001 0.00008 0.00007 -3.12312 D15 -1.02186 0.00001 0.00000 0.00014 0.00014 -1.02172 D16 1.02330 0.00000 0.00006 -0.00003 0.00003 1.02333 D17 1.05058 0.00000 0.00001 -0.00007 -0.00006 1.05052 D18 -3.13128 0.00000 0.00003 -0.00001 0.00001 -3.13126 D19 -1.08612 -0.00001 0.00008 -0.00018 -0.00010 -1.08621 D20 0.96233 0.00000 0.00001 -0.00012 -0.00011 0.96222 D21 2.97812 -0.00001 0.00004 -0.00002 0.00002 2.97814 D22 -1.20459 -0.00001 -0.00002 -0.00010 -0.00013 -1.20472 D23 -1.05547 0.00000 -0.00002 0.00004 0.00002 -1.05545 D24 0.96032 0.00000 0.00000 0.00014 0.00014 0.96046 D25 3.06080 0.00000 -0.00006 0.00006 0.00000 3.06080 D26 3.10579 0.00000 -0.00002 -0.00003 -0.00006 3.10573 D27 -1.16161 0.00000 0.00001 0.00007 0.00007 -1.16154 D28 0.93887 0.00000 -0.00006 -0.00002 -0.00008 0.93880 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.08233 0.00000 0.00004 0.00002 0.00006 2.08239 D31 -2.12584 0.00000 0.00004 0.00000 0.00004 -2.12580 D32 -2.08233 0.00000 -0.00004 -0.00001 -0.00005 -2.08238 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 2.07501 0.00000 0.00000 -0.00002 -0.00002 2.07500 D35 2.12585 0.00000 -0.00004 0.00001 -0.00003 2.12581 D36 -2.07501 0.00000 -0.00001 0.00003 0.00002 -2.07499 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 0.95755 0.00000 0.00002 -0.00006 -0.00004 0.95751 D39 3.12318 0.00000 0.00001 -0.00008 -0.00007 3.12311 D40 -1.05058 0.00000 -0.00001 0.00007 0.00006 -1.05053 D41 -1.14378 -0.00001 0.00001 -0.00012 -0.00011 -1.14389 D42 1.02186 -0.00001 0.00000 -0.00014 -0.00015 1.02171 D43 3.13128 0.00000 -0.00003 0.00001 -0.00001 3.13126 D44 3.09425 0.00000 -0.00005 0.00005 0.00000 3.09425 D45 -1.02330 0.00000 -0.00006 0.00002 -0.00004 -1.02334 D46 1.08612 0.00001 -0.00008 0.00018 0.00010 1.08621 D47 -1.01482 0.00001 -0.00002 0.00005 0.00003 -1.01479 D48 2.11434 0.00001 -0.00010 0.00012 0.00002 2.11436 D49 3.12414 0.00000 -0.00003 0.00005 0.00002 3.12416 D50 -0.02988 0.00000 -0.00012 0.00012 0.00000 -0.02988 D51 1.01572 -0.00001 0.00000 -0.00014 -0.00013 1.01559 D52 -2.13830 -0.00001 -0.00008 -0.00007 -0.00015 -2.13845 D53 -0.96032 0.00000 0.00000 -0.00016 -0.00017 -0.96048 D54 1.05547 0.00000 0.00003 -0.00006 -0.00003 1.05543 D55 -3.06080 0.00000 0.00006 -0.00008 -0.00001 -3.06082 D56 -2.97811 0.00001 -0.00004 0.00000 -0.00004 -2.97816 D57 -0.96233 0.00000 -0.00001 0.00010 0.00009 -0.96224 D58 1.20459 0.00001 0.00003 0.00008 0.00011 1.20470 D59 1.16161 0.00000 0.00000 -0.00009 -0.00009 1.16152 D60 -3.10579 0.00000 0.00002 0.00002 0.00004 -3.10575 D61 -0.93887 0.00000 0.00006 0.00000 0.00006 -0.93881 D62 -1.05122 0.00001 0.00024 0.00079 0.00103 -1.05019 D63 -3.12094 0.00000 0.00021 0.00061 0.00082 -3.12011 D64 1.05773 0.00001 0.00023 0.00085 0.00108 1.05881 D65 2.06966 0.00002 0.00032 0.00075 0.00107 2.07073 D66 -0.00006 0.00000 0.00029 0.00057 0.00087 0.00081 D67 -2.10458 0.00001 0.00031 0.00081 0.00113 -2.10345 D68 0.00010 -0.00001 -0.00051 -0.00103 -0.00154 -0.00144 D69 3.12274 0.00000 -0.00044 -0.00106 -0.00150 3.12124 D70 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D71 -2.08748 -0.00001 -0.00007 -0.00022 -0.00029 -2.08777 D72 2.13612 0.00000 0.00003 0.00009 0.00012 2.13624 D73 2.08748 0.00001 0.00007 0.00025 0.00032 2.08780 D74 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D75 -2.05959 0.00001 0.00010 0.00033 0.00043 -2.05916 D76 -2.13612 0.00000 -0.00003 -0.00007 -0.00010 -2.13621 D77 2.05959 -0.00001 -0.00010 -0.00030 -0.00040 2.05919 D78 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D79 1.05120 -0.00001 -0.00024 -0.00071 -0.00095 1.05025 D80 -2.06966 -0.00002 -0.00032 -0.00078 -0.00110 -2.07076 D81 3.12092 0.00000 -0.00021 -0.00054 -0.00075 3.12017 D82 0.00006 -0.00001 -0.00029 -0.00061 -0.00090 -0.00084 D83 -1.05774 -0.00001 -0.00023 -0.00078 -0.00101 -1.05875 D84 2.10458 -0.00001 -0.00031 -0.00085 -0.00116 2.10342 D85 -0.00011 0.00001 0.00051 0.00104 0.00156 0.00145 D86 -3.12273 0.00000 0.00044 0.00098 0.00142 -3.12131 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002253 0.001800 NO RMS Displacement 0.000258 0.001200 YES Predicted change in Energy=-1.400703D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.340372 1.971882 0.005964 2 6 0 -2.551023 2.605978 0.663011 3 6 0 -2.611350 2.091553 2.126413 4 6 0 -2.611381 0.532916 2.126440 5 6 0 -2.551068 0.018438 0.663055 6 6 0 -1.340394 0.652467 0.005990 7 1 0 -0.556685 2.574723 -0.406361 8 1 0 -2.531105 3.685148 0.632486 9 1 0 -1.748261 2.467063 2.658876 10 1 0 -1.748310 0.157390 2.658919 11 1 0 -2.531189 -1.060734 0.632568 12 1 0 -0.556726 0.049584 -0.406312 13 1 0 -3.491131 0.141856 2.622953 14 1 0 -3.491081 2.482666 2.622916 15 6 0 -5.080865 0.159298 0.611086 16 6 0 -3.797774 0.544598 -0.098739 17 6 0 -3.797752 2.079836 -0.098756 18 6 0 -5.080819 2.465188 0.611084 19 1 0 -3.814680 0.129462 -1.096596 20 1 0 -3.814659 2.494949 -1.096624 21 8 0 -5.501020 -0.923783 0.866177 22 8 0 -5.500962 3.548287 0.866115 23 8 0 -5.751516 1.312257 0.980884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516398 0.000000 3 C 2.475077 1.552359 0.000000 4 C 2.860508 2.538278 1.558637 0.000000 5 C 2.390293 2.587541 2.538279 1.552360 0.000000 6 C 1.319415 2.390294 2.860505 2.475077 1.516397 7 H 1.071259 2.263165 3.296975 3.847835 3.414061 8 H 2.178452 1.079785 2.185818 3.489256 3.666892 9 H 2.729380 2.155737 1.081409 2.183893 3.259381 10 H 3.239902 3.259384 2.183893 1.081409 2.155737 11 H 3.317746 3.666892 3.489257 2.185818 1.079785 12 H 2.116436 3.414062 3.847832 3.296976 2.263165 13 H 3.850115 3.285890 2.195879 1.083241 2.177188 14 H 3.425622 2.177187 1.083241 2.195879 3.285894 15 C 4.200348 3.519807 3.482576 2.921342 2.534248 16 C 2.843752 2.526646 2.958374 2.521722 1.552884 17 C 2.461978 1.552884 2.521719 2.958367 2.526646 18 C 3.821055 2.534243 2.921319 3.482542 3.519790 19 H 3.276026 3.290316 3.960505 3.463909 2.169197 20 H 2.758875 2.169197 3.463907 3.960504 3.290325 21 O 5.141579 4.604668 4.362412 3.472786 3.103426 22 O 4.531602 3.103440 3.472792 4.362403 4.604666 23 O 4.565497 3.466686 3.432228 3.432217 3.466677 6 7 8 9 10 6 C 0.000000 7 H 2.116436 0.000000 8 H 3.317746 2.492104 0.000000 9 H 3.239894 3.290459 2.490548 0.000000 10 H 2.729382 4.081595 4.142979 2.309673 0.000000 11 H 2.178451 4.265511 4.745881 4.142976 2.490546 12 H 1.071259 2.525139 4.265512 4.081585 3.290462 13 H 3.425622 4.868938 4.175945 2.906110 1.743261 14 H 3.850115 4.218492 2.515815 1.743261 2.906107 15 C 3.821058 5.228545 4.351247 4.541528 3.911464 16 C 2.461976 3.836757 3.464418 3.937107 3.457587 17 C 2.843759 3.293031 2.171667 3.457585 3.937104 18 C 4.200342 4.638425 2.826624 3.911444 4.541495 19 H 2.758863 4.131617 4.156945 4.882421 4.286556 20 H 3.276047 3.331249 2.460469 4.286555 4.882426 21 O 4.531589 6.189131 5.487918 5.366079 4.297172 22 O 5.141587 5.197394 2.982175 4.297186 5.366072 23 O 4.565494 5.523092 4.015350 4.491691 4.491679 11 12 13 14 15 11 H 0.000000 12 H 2.492103 0.000000 13 H 2.515818 4.218493 0.000000 14 H 4.175950 4.868937 2.340810 0.000000 15 C 2.826622 4.638423 2.564209 3.460189 0.000000 16 C 2.171667 3.293028 2.768363 3.355231 1.516123 17 C 3.464418 3.836764 3.355217 2.768360 2.416344 18 C 4.351229 5.228542 3.460144 2.564184 2.305889 19 H 2.460473 3.331236 3.733615 4.413282 2.126099 20 H 4.156955 4.131642 4.413271 3.733608 3.158293 21 O 2.982151 5.197375 2.874282 4.327803 1.189397 22 O 5.487911 6.189141 4.327780 2.874286 3.424437 23 O 4.015335 5.523087 3.029120 3.029141 1.384137 16 17 18 19 20 16 C 0.000000 17 C 1.535238 0.000000 18 C 2.416344 1.516123 0.000000 19 H 1.080899 2.190874 3.158306 0.000000 20 H 2.190874 1.080900 2.126103 2.365487 0.000000 21 O 2.447090 3.585239 3.424436 2.793841 4.287671 22 O 3.585239 2.447090 1.189397 4.287674 2.793830 23 O 2.360507 2.360507 1.384137 3.076729 3.076721 21 22 23 21 O 0.000000 22 O 4.472070 0.000000 23 O 2.252949 2.252949 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 2.335448 0.659699 -0.647161 2 6 0 1.099210 1.293770 -0.039598 3 6 0 0.979767 0.779327 1.420163 4 6 0 0.979757 -0.779310 1.420171 5 6 0 1.099200 -1.293771 -0.039583 6 6 0 2.335444 -0.659717 -0.647150 7 1 0 3.135158 1.262555 -1.027454 8 1 0 1.120330 2.372940 -0.069280 9 1 0 1.820615 1.154843 1.987093 10 1 0 1.820597 -1.154830 1.987110 11 1 0 1.120312 -2.372941 -0.069253 12 1 0 3.135151 -1.262584 -1.027434 13 1 0 0.080657 -1.170388 1.880701 14 1 0 0.080674 1.170422 1.880692 15 6 0 -1.426428 -1.152945 -0.193801 16 6 0 -0.115690 -0.767619 -0.851159 17 6 0 -0.115690 0.767619 -0.851159 18 6 0 -1.426415 1.152944 -0.193776 19 1 0 -0.092228 -1.182744 -1.848889 20 1 0 -0.092240 1.182743 -1.848890 21 8 0 -1.856538 -2.236035 0.044081 22 8 0 -1.856543 2.236035 0.044070 23 8 0 -2.111500 0.000000 0.148589 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2784573 0.9303640 0.6867212 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 838.4805636632 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.83D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000001 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.718735418 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002725 0.000026033 -0.000005692 2 6 -0.000003245 0.000010880 -0.000014894 3 6 -0.000004882 -0.000009538 0.000017236 4 6 -0.000005166 0.000009352 0.000017386 5 6 -0.000003970 -0.000011346 -0.000014150 6 6 0.000002088 -0.000025706 -0.000006475 7 1 0.000006778 0.000001605 -0.000001616 8 1 0.000003863 -0.000004852 0.000003063 9 1 0.000001530 -0.000004156 0.000001339 10 1 0.000001548 0.000004112 0.000001312 11 1 0.000003762 0.000004885 0.000003145 12 1 0.000006740 -0.000001607 -0.000001592 13 1 0.000000981 0.000003014 0.000001628 14 1 0.000001034 -0.000002967 0.000001827 15 6 -0.000001058 -0.000033904 0.000008677 16 6 -0.000007926 -0.000024582 0.000004300 17 6 -0.000005594 0.000024431 0.000008381 18 6 -0.000008388 0.000034349 -0.000004079 19 1 0.000000564 0.000008137 -0.000006122 20 1 -0.000000496 -0.000007785 -0.000005619 21 8 0.000006020 0.000014108 -0.000001564 22 8 0.000008696 -0.000014496 0.000003098 23 8 -0.000005604 0.000000034 -0.000009588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034349 RMS 0.000010730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023882 RMS 0.000005068 Search for a local minimum. Step number 7 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 5 6 7 DE= -1.57D-07 DEPred=-1.40D-07 R= 1.12D+00 Trust test= 1.12D+00 RLast= 4.77D-03 DXMaxT set to 2.41D-01 ITU= 0 0 1 -1 0 1 0 Eigenvalues --- 0.00334 0.00533 0.00600 0.00796 0.01179 Eigenvalues --- 0.01639 0.01867 0.01976 0.02840 0.03084 Eigenvalues --- 0.03525 0.04128 0.04269 0.04399 0.04669 Eigenvalues --- 0.04931 0.04958 0.05137 0.05214 0.05415 Eigenvalues --- 0.05625 0.06590 0.07542 0.07734 0.07822 Eigenvalues --- 0.07925 0.08783 0.09135 0.10316 0.10610 Eigenvalues --- 0.12107 0.15549 0.15777 0.16000 0.19070 Eigenvalues --- 0.22473 0.23088 0.24137 0.24994 0.25298 Eigenvalues --- 0.25503 0.25645 0.27980 0.27985 0.29147 Eigenvalues --- 0.29331 0.30480 0.32330 0.34114 0.34259 Eigenvalues --- 0.34329 0.34352 0.34484 0.34502 0.34693 Eigenvalues --- 0.35072 0.35212 0.37166 0.43409 0.45493 Eigenvalues --- 0.59575 1.06017 1.08893 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.08411 -0.06936 -0.01661 0.00125 0.00061 Iteration 1 RMS(Cart)= 0.00009802 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86558 0.00001 0.00001 0.00004 0.00005 2.86563 R2 2.49333 0.00002 0.00000 0.00004 0.00004 2.49337 R3 2.02439 0.00001 -0.00001 0.00002 0.00001 2.02440 R4 2.93353 0.00002 -0.00002 0.00007 0.00006 2.93359 R5 2.04050 0.00000 0.00000 -0.00001 -0.00001 2.04048 R6 2.93453 0.00001 -0.00003 0.00000 -0.00003 2.93450 R7 2.94540 -0.00001 0.00002 -0.00004 -0.00002 2.94538 R8 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 R9 2.04703 0.00000 0.00000 0.00000 0.00000 2.04703 R10 2.93353 0.00002 -0.00002 0.00007 0.00005 2.93359 R11 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 R12 2.04703 0.00000 0.00000 0.00000 0.00000 2.04703 R13 2.86558 0.00001 0.00001 0.00005 0.00005 2.86563 R14 2.04050 0.00000 0.00000 -0.00001 -0.00001 2.04048 R15 2.93453 0.00001 -0.00003 0.00000 -0.00003 2.93450 R16 2.02439 0.00001 -0.00001 0.00002 0.00001 2.02440 R17 2.86506 0.00000 0.00001 0.00000 0.00001 2.86507 R18 2.24763 -0.00002 0.00000 -0.00001 -0.00001 2.24763 R19 2.61564 0.00001 -0.00001 0.00003 0.00002 2.61566 R20 2.90118 0.00002 -0.00001 0.00008 0.00008 2.90126 R21 2.04260 0.00000 0.00000 0.00001 0.00001 2.04262 R22 2.86506 0.00000 0.00001 0.00000 0.00001 2.86507 R23 2.04260 0.00000 0.00000 0.00001 0.00001 2.04262 R24 2.24763 -0.00002 0.00000 -0.00001 -0.00001 2.24763 R25 2.61564 0.00001 -0.00001 0.00003 0.00002 2.61566 A1 2.00219 0.00000 0.00000 -0.00001 -0.00001 2.00218 A2 2.11240 0.00000 -0.00001 0.00002 0.00001 2.11241 A3 2.16852 0.00000 0.00001 -0.00001 0.00000 2.16852 A4 1.87645 0.00000 -0.00001 0.00002 0.00001 1.87647 A5 1.97245 0.00000 -0.00001 -0.00003 -0.00003 1.97242 A6 1.86162 0.00000 0.00000 -0.00001 -0.00001 1.86161 A7 1.93752 0.00000 0.00000 -0.00002 -0.00002 1.93750 A8 1.89543 0.00000 0.00000 0.00000 0.00000 1.89543 A9 1.91725 0.00000 0.00001 0.00004 0.00005 1.91730 A10 1.90858 0.00000 0.00000 0.00001 0.00001 1.90859 A11 1.89450 0.00000 0.00001 0.00001 0.00002 1.89452 A12 1.92197 0.00000 0.00000 0.00004 0.00003 1.92200 A13 1.92543 0.00000 0.00000 -0.00005 -0.00005 1.92538 A14 1.94017 0.00000 0.00000 -0.00002 -0.00002 1.94016 A15 1.87247 0.00000 -0.00001 0.00001 0.00001 1.87247 A16 1.90858 0.00000 0.00000 0.00000 0.00000 1.90859 A17 1.92543 0.00000 0.00000 -0.00004 -0.00005 1.92538 A18 1.94017 0.00000 0.00000 -0.00002 -0.00002 1.94016 A19 1.89450 0.00000 0.00001 0.00002 0.00003 1.89452 A20 1.92197 0.00000 0.00000 0.00003 0.00003 1.92200 A21 1.87247 0.00000 -0.00001 0.00001 0.00001 1.87247 A22 1.87645 0.00000 -0.00001 0.00003 0.00002 1.87647 A23 1.93752 0.00000 0.00000 -0.00003 -0.00002 1.93750 A24 1.89543 0.00000 0.00000 -0.00002 -0.00001 1.89542 A25 1.97245 0.00000 -0.00001 -0.00003 -0.00003 1.97242 A26 1.86162 0.00000 0.00000 0.00001 0.00000 1.86162 A27 1.91725 0.00000 0.00001 0.00004 0.00005 1.91730 A28 2.00219 0.00000 0.00000 -0.00001 -0.00001 2.00218 A29 2.16852 0.00000 0.00001 -0.00001 0.00000 2.16852 A30 2.11240 0.00000 -0.00001 0.00002 0.00001 2.11241 A31 2.25336 0.00000 -0.00001 0.00001 0.00000 2.25337 A32 1.90017 -0.00001 0.00001 -0.00004 -0.00003 1.90014 A33 2.12947 0.00000 0.00000 0.00003 0.00003 2.12950 A34 1.94298 0.00000 0.00003 0.00003 0.00006 1.94304 A35 1.91646 0.00000 0.00001 -0.00001 0.00000 1.91646 A36 1.91272 0.00000 0.00001 0.00003 0.00004 1.91276 A37 1.82777 0.00000 -0.00001 0.00001 0.00000 1.82777 A38 1.89798 0.00000 -0.00003 0.00003 -0.00001 1.89797 A39 1.96498 0.00000 -0.00001 -0.00008 -0.00010 1.96488 A40 1.91646 0.00000 0.00001 -0.00001 0.00000 1.91646 A41 1.94297 0.00000 0.00003 0.00006 0.00009 1.94307 A42 1.91272 0.00000 0.00001 0.00002 0.00003 1.91276 A43 1.82777 0.00000 -0.00001 0.00001 0.00001 1.82777 A44 1.96498 0.00000 -0.00001 -0.00008 -0.00010 1.96488 A45 1.89798 0.00000 -0.00003 0.00000 -0.00003 1.89795 A46 2.25336 0.00000 -0.00001 0.00001 0.00000 2.25336 A47 1.90017 -0.00001 0.00001 -0.00004 -0.00003 1.90013 A48 2.12947 0.00000 0.00000 0.00003 0.00003 2.12950 A49 1.96891 0.00001 -0.00001 0.00006 0.00005 1.96896 D1 1.01478 0.00000 0.00001 0.00000 0.00001 1.01479 D2 -3.12417 0.00000 0.00000 -0.00003 -0.00003 -3.12420 D3 -1.01559 0.00000 0.00001 -0.00001 0.00000 -1.01560 D4 -2.11435 0.00000 0.00000 0.00007 0.00007 -2.11428 D5 0.02988 0.00000 -0.00001 0.00004 0.00003 0.02991 D6 2.13846 0.00000 0.00000 0.00006 0.00007 2.13852 D7 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D8 -3.12868 0.00000 -0.00001 0.00008 0.00008 -3.12860 D9 3.12869 0.00000 0.00001 -0.00010 -0.00010 3.12859 D10 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D11 -0.95751 0.00000 -0.00001 0.00002 0.00001 -0.95750 D12 1.14388 0.00000 0.00000 -0.00003 -0.00003 1.14385 D13 -3.09425 0.00000 -0.00001 0.00001 0.00001 -3.09425 D14 -3.12312 0.00000 0.00001 0.00005 0.00006 -3.12306 D15 -1.02172 0.00000 0.00001 0.00000 0.00001 -1.02170 D16 1.02333 0.00000 0.00001 0.00005 0.00005 1.02339 D17 1.05052 0.00000 -0.00001 0.00002 0.00001 1.05053 D18 -3.13126 0.00000 -0.00001 -0.00003 -0.00003 -3.13130 D19 -1.08621 0.00000 -0.00001 0.00002 0.00001 -1.08621 D20 0.96222 0.00000 0.00000 0.00006 0.00005 0.96227 D21 2.97814 0.00000 0.00001 0.00010 0.00011 2.97825 D22 -1.20472 0.00000 0.00000 0.00015 0.00015 -1.20456 D23 -1.05545 0.00000 0.00001 0.00003 0.00004 -1.05541 D24 0.96046 0.00000 0.00002 0.00008 0.00010 0.96056 D25 3.06080 0.00000 0.00001 0.00013 0.00014 3.06094 D26 3.10573 0.00000 -0.00001 0.00004 0.00003 3.10576 D27 -1.16154 0.00000 0.00001 0.00008 0.00009 -1.16145 D28 0.93880 0.00000 0.00000 0.00014 0.00013 0.93893 D29 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D30 2.08239 0.00000 0.00001 -0.00002 -0.00001 2.08238 D31 -2.12580 0.00000 0.00000 -0.00005 -0.00005 -2.12585 D32 -2.08238 0.00000 -0.00001 -0.00001 -0.00002 -2.08240 D33 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D34 2.07500 0.00000 -0.00001 -0.00004 -0.00005 2.07495 D35 2.12581 0.00000 0.00000 0.00002 0.00002 2.12583 D36 -2.07499 0.00000 0.00001 0.00001 0.00002 -2.07497 D37 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D38 0.95751 0.00000 0.00001 0.00000 0.00001 0.95752 D39 3.12311 0.00000 -0.00001 -0.00003 -0.00004 3.12307 D40 -1.05053 0.00000 0.00001 -0.00001 0.00000 -1.05052 D41 -1.14389 0.00000 0.00000 0.00005 0.00005 -1.14384 D42 1.02171 0.00000 -0.00001 0.00002 0.00000 1.02172 D43 3.13126 0.00000 0.00001 0.00003 0.00004 3.13130 D44 3.09425 0.00000 0.00001 0.00000 0.00001 3.09425 D45 -1.02334 0.00000 -0.00001 -0.00003 -0.00004 -1.02337 D46 1.08621 0.00000 0.00001 -0.00001 0.00000 1.08621 D47 -1.01479 0.00000 -0.00001 0.00003 0.00002 -1.01476 D48 2.11436 0.00000 0.00000 -0.00007 -0.00008 2.11428 D49 3.12416 0.00000 0.00000 0.00006 0.00006 3.12423 D50 -0.02988 0.00000 0.00001 -0.00004 -0.00004 -0.02992 D51 1.01559 0.00000 -0.00001 0.00003 0.00002 1.01561 D52 -2.13845 0.00000 0.00000 -0.00008 -0.00008 -2.13853 D53 -0.96048 0.00000 -0.00002 0.00002 0.00000 -0.96049 D54 1.05543 0.00000 -0.00001 0.00004 0.00004 1.05547 D55 -3.06082 0.00000 -0.00001 -0.00005 -0.00006 -3.06088 D56 -2.97816 0.00000 -0.00001 -0.00001 -0.00002 -2.97817 D57 -0.96224 0.00000 0.00000 0.00002 0.00002 -0.96222 D58 1.20470 0.00000 0.00000 -0.00008 -0.00008 1.20462 D59 1.16152 0.00000 -0.00001 0.00000 -0.00001 1.16151 D60 -3.10575 0.00000 0.00001 0.00002 0.00003 -3.10572 D61 -0.93881 0.00000 0.00000 -0.00007 -0.00007 -0.93888 D62 -1.05019 0.00000 0.00008 0.00010 0.00018 -1.05001 D63 -3.12011 0.00000 0.00006 0.00009 0.00015 -3.11996 D64 1.05881 0.00000 0.00009 0.00017 0.00027 1.05907 D65 2.07073 0.00000 0.00012 0.00029 0.00040 2.07113 D66 0.00081 0.00000 0.00010 0.00028 0.00037 0.00118 D67 -2.10345 0.00000 0.00013 0.00036 0.00049 -2.10297 D68 -0.00144 0.00000 -0.00017 -0.00038 -0.00055 -0.00199 D69 3.12124 0.00000 -0.00014 -0.00021 -0.00035 3.12090 D70 0.00001 0.00000 0.00000 -0.00005 -0.00005 -0.00004 D71 -2.08777 0.00000 -0.00003 -0.00013 -0.00016 -2.08793 D72 2.13624 0.00000 0.00001 -0.00009 -0.00008 2.13616 D73 2.08780 0.00000 0.00004 -0.00001 0.00002 2.08782 D74 0.00002 0.00000 0.00000 -0.00009 -0.00009 -0.00007 D75 -2.05916 0.00000 0.00005 -0.00005 0.00000 -2.05916 D76 -2.13621 0.00000 -0.00001 -0.00002 -0.00003 -2.13625 D77 2.05919 0.00000 -0.00005 -0.00010 -0.00014 2.05904 D78 0.00001 0.00000 0.00000 -0.00006 -0.00006 -0.00005 D79 1.05025 0.00000 -0.00007 -0.00041 -0.00048 1.04977 D80 -2.07076 0.00000 -0.00012 -0.00015 -0.00027 -2.07103 D81 3.12017 0.00000 -0.00006 -0.00038 -0.00043 3.11974 D82 -0.00084 0.00000 -0.00010 -0.00012 -0.00022 -0.00106 D83 -1.05875 0.00000 -0.00009 -0.00047 -0.00056 -1.05931 D84 2.10342 0.00000 -0.00013 -0.00021 -0.00035 2.10307 D85 0.00145 0.00000 0.00017 0.00032 0.00049 0.00194 D86 -3.12131 0.00000 0.00013 0.00055 0.00068 -3.12063 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000848 0.001800 YES RMS Displacement 0.000098 0.001200 YES Predicted change in Energy=-1.600606D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5164 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3194 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0713 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5524 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0798 -DE/DX = 0.0 ! ! R6 R(2,17) 1.5529 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5586 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0814 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0832 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5524 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0814 -DE/DX = 0.0 ! ! R12 R(4,13) 1.0832 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5164 -DE/DX = 0.0 ! ! R14 R(5,11) 1.0798 -DE/DX = 0.0 ! ! R15 R(5,16) 1.5529 -DE/DX = 0.0 ! ! R16 R(6,12) 1.0713 -DE/DX = 0.0 ! ! R17 R(15,16) 1.5161 -DE/DX = 0.0 ! ! R18 R(15,21) 1.1894 -DE/DX = 0.0 ! ! R19 R(15,23) 1.3841 -DE/DX = 0.0 ! ! R20 R(16,17) 1.5352 -DE/DX = 0.0 ! ! R21 R(16,19) 1.0809 -DE/DX = 0.0 ! ! R22 R(17,18) 1.5161 -DE/DX = 0.0 ! ! R23 R(17,20) 1.0809 -DE/DX = 0.0 ! ! R24 R(18,22) 1.1894 -DE/DX = 0.0 ! ! R25 R(18,23) 1.3841 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.7171 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.0318 -DE/DX = 0.0 ! ! A3 A(6,1,7) 124.2469 -DE/DX = 0.0 ! ! A4 A(1,2,3) 107.5129 -DE/DX = 0.0 ! ! A5 A(1,2,8) 113.0133 -DE/DX = 0.0 ! ! A6 A(1,2,17) 106.6629 -DE/DX = 0.0 ! ! A7 A(3,2,8) 111.0118 -DE/DX = 0.0 ! ! A8 A(3,2,17) 108.6001 -DE/DX = 0.0 ! ! A9 A(8,2,17) 109.8504 -DE/DX = 0.0 ! ! A10 A(2,3,4) 109.3537 -DE/DX = 0.0 ! ! A11 A(2,3,9) 108.5467 -DE/DX = 0.0 ! ! A12 A(2,3,14) 110.1205 -DE/DX = 0.0 ! ! A13 A(4,3,9) 110.3191 -DE/DX = 0.0 ! ! A14 A(4,3,14) 111.1637 -DE/DX = 0.0 ! ! A15 A(9,3,14) 107.2845 -DE/DX = 0.0 ! ! A16 A(3,4,5) 109.3538 -DE/DX = 0.0 ! ! A17 A(3,4,10) 110.3191 -DE/DX = 0.0 ! ! A18 A(3,4,13) 111.1637 -DE/DX = 0.0 ! ! A19 A(5,4,10) 108.5467 -DE/DX = 0.0 ! ! A20 A(5,4,13) 110.1205 -DE/DX = 0.0 ! ! A21 A(10,4,13) 107.2845 -DE/DX = 0.0 ! ! A22 A(4,5,6) 107.5129 -DE/DX = 0.0 ! ! A23 A(4,5,11) 111.0118 -DE/DX = 0.0 ! ! A24 A(4,5,16) 108.6003 -DE/DX = 0.0 ! ! A25 A(6,5,11) 113.0133 -DE/DX = 0.0 ! ! A26 A(6,5,16) 106.6627 -DE/DX = 0.0 ! ! A27 A(11,5,16) 109.8504 -DE/DX = 0.0 ! ! A28 A(1,6,5) 114.717 -DE/DX = 0.0 ! ! A29 A(1,6,12) 124.2469 -DE/DX = 0.0 ! ! A30 A(5,6,12) 121.0319 -DE/DX = 0.0 ! ! A31 A(16,15,21) 129.108 -DE/DX = 0.0 ! ! A32 A(16,15,23) 108.8716 -DE/DX = 0.0 ! ! A33 A(21,15,23) 122.0098 -DE/DX = 0.0 ! ! A34 A(5,16,15) 111.3246 -DE/DX = 0.0 ! ! A35 A(5,16,17) 109.8051 -DE/DX = 0.0 ! ! A36 A(5,16,19) 109.591 -DE/DX = 0.0 ! ! A37 A(15,16,17) 104.7234 -DE/DX = 0.0 ! ! A38 A(15,16,19) 108.7461 -DE/DX = 0.0 ! ! A39 A(17,16,19) 112.5851 -DE/DX = 0.0 ! ! A40 A(2,17,16) 109.8051 -DE/DX = 0.0 ! ! A41 A(2,17,18) 111.3242 -DE/DX = 0.0 ! ! A42 A(2,17,20) 109.591 -DE/DX = 0.0 ! ! A43 A(16,17,18) 104.7233 -DE/DX = 0.0 ! ! A44 A(16,17,20) 112.585 -DE/DX = 0.0 ! ! A45 A(18,17,20) 108.7464 -DE/DX = 0.0 ! ! A46 A(17,18,22) 129.1081 -DE/DX = 0.0 ! ! A47 A(17,18,23) 108.8716 -DE/DX = 0.0 ! ! A48 A(22,18,23) 122.0098 -DE/DX = 0.0 ! ! A49 A(15,23,18) 112.8101 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 58.1427 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.0016 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) -58.1892 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -121.1436 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) 1.7121 -DE/DX = 0.0 ! ! D6 D(7,1,2,17) 122.5245 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0003 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) -179.2602 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) 179.2604 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) -0.0001 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -54.8615 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 65.5398 -DE/DX = 0.0 ! ! D13 D(1,2,3,14) -177.2875 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -178.9414 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -58.5401 -DE/DX = 0.0 ! ! D16 D(8,2,3,14) 58.6326 -DE/DX = 0.0 ! ! D17 D(17,2,3,4) 60.1905 -DE/DX = 0.0 ! ! D18 D(17,2,3,9) -179.4082 -DE/DX = 0.0 ! ! D19 D(17,2,3,14) -62.2355 -DE/DX = 0.0 ! ! D20 D(1,2,17,16) 55.1312 -DE/DX = 0.0 ! ! D21 D(1,2,17,18) 170.6346 -DE/DX = 0.0 ! ! D22 D(1,2,17,20) -69.0251 -DE/DX = 0.0 ! ! D23 D(3,2,17,16) -60.4729 -DE/DX = 0.0 ! ! D24 D(3,2,17,18) 55.0305 -DE/DX = 0.0 ! ! D25 D(3,2,17,20) 175.3708 -DE/DX = 0.0 ! ! D26 D(8,2,17,16) 177.9453 -DE/DX = 0.0 ! ! D27 D(8,2,17,18) -66.5513 -DE/DX = 0.0 ! ! D28 D(8,2,17,20) 53.789 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) 0.0003 -DE/DX = 0.0 ! ! D30 D(2,3,4,10) 119.3121 -DE/DX = 0.0 ! ! D31 D(2,3,4,13) -121.7996 -DE/DX = 0.0 ! ! D32 D(9,3,4,5) -119.3116 -DE/DX = 0.0 ! ! D33 D(9,3,4,10) 0.0003 -DE/DX = 0.0 ! ! D34 D(9,3,4,13) 118.8885 -DE/DX = 0.0 ! ! D35 D(14,3,4,5) 121.8001 -DE/DX = 0.0 ! ! D36 D(14,3,4,10) -118.8881 -DE/DX = 0.0 ! ! D37 D(14,3,4,13) 0.0002 -DE/DX = 0.0 ! ! D38 D(3,4,5,6) 54.8612 -DE/DX = 0.0 ! ! D39 D(3,4,5,11) 178.9411 -DE/DX = 0.0 ! ! D40 D(3,4,5,16) -60.1907 -DE/DX = 0.0 ! ! D41 D(10,4,5,6) -65.54 -DE/DX = 0.0 ! ! D42 D(10,4,5,11) 58.5398 -DE/DX = 0.0 ! ! D43 D(10,4,5,16) 179.408 -DE/DX = 0.0 ! ! D44 D(13,4,5,6) 177.2872 -DE/DX = 0.0 ! ! D45 D(13,4,5,11) -58.6329 -DE/DX = 0.0 ! ! D46 D(13,4,5,16) 62.2353 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) -58.143 -DE/DX = 0.0 ! ! D48 D(4,5,6,12) 121.1437 -DE/DX = 0.0 ! ! D49 D(11,5,6,1) 179.0013 -DE/DX = 0.0 ! ! D50 D(11,5,6,12) -1.7121 -DE/DX = 0.0 ! ! D51 D(16,5,6,1) 58.189 -DE/DX = 0.0 ! ! D52 D(16,5,6,12) -122.5243 -DE/DX = 0.0 ! ! D53 D(4,5,16,15) -55.0317 -DE/DX = 0.0 ! ! D54 D(4,5,16,17) 60.4719 -DE/DX = 0.0 ! ! D55 D(4,5,16,19) -175.3718 -DE/DX = 0.0 ! ! D56 D(6,5,16,15) -170.6358 -DE/DX = 0.0 ! ! D57 D(6,5,16,17) -55.1321 -DE/DX = 0.0 ! ! D58 D(6,5,16,19) 69.0241 -DE/DX = 0.0 ! ! D59 D(11,5,16,15) 66.5502 -DE/DX = 0.0 ! ! D60 D(11,5,16,17) -177.9461 -DE/DX = 0.0 ! ! D61 D(11,5,16,19) -53.7899 -DE/DX = 0.0 ! ! D62 D(21,15,16,5) -60.1717 -DE/DX = 0.0 ! ! D63 D(21,15,16,17) -178.7694 -DE/DX = 0.0 ! ! D64 D(21,15,16,19) 60.6653 -DE/DX = 0.0 ! ! D65 D(23,15,16,5) 118.6441 -DE/DX = 0.0 ! ! D66 D(23,15,16,17) 0.0464 -DE/DX = 0.0 ! ! D67 D(23,15,16,19) -120.519 -DE/DX = 0.0 ! ! D68 D(16,15,23,18) -0.0823 -DE/DX = 0.0 ! ! D69 D(21,15,23,18) 178.834 -DE/DX = 0.0 ! ! D70 D(5,16,17,2) 0.0007 -DE/DX = 0.0 ! ! D71 D(5,16,17,18) -119.6205 -DE/DX = 0.0 ! ! D72 D(5,16,17,20) 122.3975 -DE/DX = 0.0 ! ! D73 D(15,16,17,2) 119.6222 -DE/DX = 0.0 ! ! D74 D(15,16,17,18) 0.0011 -DE/DX = 0.0 ! ! D75 D(15,16,17,20) -117.981 -DE/DX = 0.0 ! ! D76 D(19,16,17,2) -122.3961 -DE/DX = 0.0 ! ! D77 D(19,16,17,18) 117.9828 -DE/DX = 0.0 ! ! D78 D(19,16,17,20) 0.0008 -DE/DX = 0.0 ! ! D79 D(2,17,18,22) 60.175 -DE/DX = 0.0 ! ! D80 D(2,17,18,23) -118.6458 -DE/DX = 0.0 ! ! D81 D(16,17,18,22) 178.7725 -DE/DX = 0.0 ! ! D82 D(16,17,18,23) -0.0482 -DE/DX = 0.0 ! ! D83 D(20,17,18,22) -60.662 -DE/DX = 0.0 ! ! D84 D(20,17,18,23) 120.5172 -DE/DX = 0.0 ! ! D85 D(17,18,23,15) 0.0831 -DE/DX = 0.0 ! ! D86 D(22,18,23,15) -178.8378 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.340372 1.971882 0.005964 2 6 0 -2.551023 2.605978 0.663011 3 6 0 -2.611350 2.091553 2.126413 4 6 0 -2.611381 0.532916 2.126440 5 6 0 -2.551068 0.018438 0.663055 6 6 0 -1.340394 0.652467 0.005990 7 1 0 -0.556685 2.574723 -0.406361 8 1 0 -2.531105 3.685148 0.632486 9 1 0 -1.748261 2.467063 2.658876 10 1 0 -1.748310 0.157390 2.658919 11 1 0 -2.531189 -1.060734 0.632568 12 1 0 -0.556726 0.049584 -0.406312 13 1 0 -3.491131 0.141856 2.622953 14 1 0 -3.491081 2.482666 2.622916 15 6 0 -5.080865 0.159298 0.611086 16 6 0 -3.797774 0.544598 -0.098739 17 6 0 -3.797752 2.079836 -0.098756 18 6 0 -5.080819 2.465188 0.611084 19 1 0 -3.814680 0.129462 -1.096596 20 1 0 -3.814659 2.494949 -1.096624 21 8 0 -5.501020 -0.923783 0.866177 22 8 0 -5.500962 3.548287 0.866115 23 8 0 -5.751516 1.312257 0.980884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516398 0.000000 3 C 2.475077 1.552359 0.000000 4 C 2.860508 2.538278 1.558637 0.000000 5 C 2.390293 2.587541 2.538279 1.552360 0.000000 6 C 1.319415 2.390294 2.860505 2.475077 1.516397 7 H 1.071259 2.263165 3.296975 3.847835 3.414061 8 H 2.178452 1.079785 2.185818 3.489256 3.666892 9 H 2.729380 2.155737 1.081409 2.183893 3.259381 10 H 3.239902 3.259384 2.183893 1.081409 2.155737 11 H 3.317746 3.666892 3.489257 2.185818 1.079785 12 H 2.116436 3.414062 3.847832 3.296976 2.263165 13 H 3.850115 3.285890 2.195879 1.083241 2.177188 14 H 3.425622 2.177187 1.083241 2.195879 3.285894 15 C 4.200348 3.519807 3.482576 2.921342 2.534248 16 C 2.843752 2.526646 2.958374 2.521722 1.552884 17 C 2.461978 1.552884 2.521719 2.958367 2.526646 18 C 3.821055 2.534243 2.921319 3.482542 3.519790 19 H 3.276026 3.290316 3.960505 3.463909 2.169197 20 H 2.758875 2.169197 3.463907 3.960504 3.290325 21 O 5.141579 4.604668 4.362412 3.472786 3.103426 22 O 4.531602 3.103440 3.472792 4.362403 4.604666 23 O 4.565497 3.466686 3.432228 3.432217 3.466677 6 7 8 9 10 6 C 0.000000 7 H 2.116436 0.000000 8 H 3.317746 2.492104 0.000000 9 H 3.239894 3.290459 2.490548 0.000000 10 H 2.729382 4.081595 4.142979 2.309673 0.000000 11 H 2.178451 4.265511 4.745881 4.142976 2.490546 12 H 1.071259 2.525139 4.265512 4.081585 3.290462 13 H 3.425622 4.868938 4.175945 2.906110 1.743261 14 H 3.850115 4.218492 2.515815 1.743261 2.906107 15 C 3.821058 5.228545 4.351247 4.541528 3.911464 16 C 2.461976 3.836757 3.464418 3.937107 3.457587 17 C 2.843759 3.293031 2.171667 3.457585 3.937104 18 C 4.200342 4.638425 2.826624 3.911444 4.541495 19 H 2.758863 4.131617 4.156945 4.882421 4.286556 20 H 3.276047 3.331249 2.460469 4.286555 4.882426 21 O 4.531589 6.189131 5.487918 5.366079 4.297172 22 O 5.141587 5.197394 2.982175 4.297186 5.366072 23 O 4.565494 5.523092 4.015350 4.491691 4.491679 11 12 13 14 15 11 H 0.000000 12 H 2.492103 0.000000 13 H 2.515818 4.218493 0.000000 14 H 4.175950 4.868937 2.340810 0.000000 15 C 2.826622 4.638423 2.564209 3.460189 0.000000 16 C 2.171667 3.293028 2.768363 3.355231 1.516123 17 C 3.464418 3.836764 3.355217 2.768360 2.416344 18 C 4.351229 5.228542 3.460144 2.564184 2.305889 19 H 2.460473 3.331236 3.733615 4.413282 2.126099 20 H 4.156955 4.131642 4.413271 3.733608 3.158293 21 O 2.982151 5.197375 2.874282 4.327803 1.189397 22 O 5.487911 6.189141 4.327780 2.874286 3.424437 23 O 4.015335 5.523087 3.029120 3.029141 1.384137 16 17 18 19 20 16 C 0.000000 17 C 1.535238 0.000000 18 C 2.416344 1.516123 0.000000 19 H 1.080899 2.190874 3.158306 0.000000 20 H 2.190874 1.080900 2.126103 2.365487 0.000000 21 O 2.447090 3.585239 3.424436 2.793841 4.287671 22 O 3.585239 2.447090 1.189397 4.287674 2.793830 23 O 2.360507 2.360507 1.384137 3.076729 3.076721 21 22 23 21 O 0.000000 22 O 4.472070 0.000000 23 O 2.252949 2.252949 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 2.335448 0.659699 -0.647161 2 6 0 1.099210 1.293770 -0.039598 3 6 0 0.979767 0.779327 1.420163 4 6 0 0.979757 -0.779310 1.420171 5 6 0 1.099200 -1.293771 -0.039583 6 6 0 2.335444 -0.659717 -0.647150 7 1 0 3.135158 1.262555 -1.027454 8 1 0 1.120330 2.372940 -0.069280 9 1 0 1.820615 1.154843 1.987093 10 1 0 1.820597 -1.154830 1.987110 11 1 0 1.120312 -2.372941 -0.069253 12 1 0 3.135151 -1.262584 -1.027434 13 1 0 0.080657 -1.170388 1.880701 14 1 0 0.080674 1.170422 1.880692 15 6 0 -1.426428 -1.152945 -0.193801 16 6 0 -0.115690 -0.767619 -0.851159 17 6 0 -0.115690 0.767619 -0.851159 18 6 0 -1.426415 1.152944 -0.193776 19 1 0 -0.092228 -1.182744 -1.848889 20 1 0 -0.092240 1.182743 -1.848890 21 8 0 -1.856538 -2.236035 0.044081 22 8 0 -1.856543 2.236035 0.044070 23 8 0 -2.111500 0.000000 0.148589 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2784573 0.9303640 0.6867212 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.53634 -20.47974 -20.47926 -11.35746 -11.35650 Alpha occ. eigenvalues -- -11.22237 -11.22196 -11.21105 -11.20988 -11.19220 Alpha occ. eigenvalues -- -11.19215 -11.18711 -11.18677 -1.51592 -1.44890 Alpha occ. eigenvalues -- -1.39693 -1.21006 -1.08762 -1.06660 -1.03902 Alpha occ. eigenvalues -- -0.93999 -0.87615 -0.86614 -0.83385 -0.78334 Alpha occ. eigenvalues -- -0.74282 -0.70981 -0.70612 -0.68738 -0.66309 Alpha occ. eigenvalues -- -0.64119 -0.62273 -0.61991 -0.60331 -0.59049 Alpha occ. eigenvalues -- -0.57056 -0.56903 -0.56757 -0.53957 -0.52672 Alpha occ. eigenvalues -- -0.47813 -0.47332 -0.46666 -0.45805 -0.45574 Alpha occ. eigenvalues -- -0.42765 -0.37742 Alpha virt. eigenvalues -- 0.13891 0.16423 0.16710 0.23646 0.26437 Alpha virt. eigenvalues -- 0.28208 0.29983 0.30548 0.32360 0.32528 Alpha virt. eigenvalues -- 0.34314 0.35472 0.35658 0.36265 0.37110 Alpha virt. eigenvalues -- 0.37883 0.40179 0.41101 0.41128 0.45230 Alpha virt. eigenvalues -- 0.45907 0.48963 0.55492 0.57979 0.59781 Alpha virt. eigenvalues -- 0.64543 0.65899 0.68170 0.83372 0.88300 Alpha virt. eigenvalues -- 0.91582 0.95883 0.96925 0.97533 0.98830 Alpha virt. eigenvalues -- 0.99059 1.00255 1.01522 1.04119 1.04563 Alpha virt. eigenvalues -- 1.04796 1.06051 1.07663 1.09348 1.11445 Alpha virt. eigenvalues -- 1.13328 1.16851 1.17324 1.19461 1.23344 Alpha virt. eigenvalues -- 1.23795 1.27257 1.29414 1.29670 1.30707 Alpha virt. eigenvalues -- 1.33070 1.33763 1.34108 1.37081 1.38641 Alpha virt. eigenvalues -- 1.40624 1.40806 1.41195 1.49286 1.61292 Alpha virt. eigenvalues -- 1.63635 1.68012 1.68052 1.79579 1.79940 Alpha virt. eigenvalues -- 1.82110 1.89054 1.90316 1.95179 1.97149 Alpha virt. eigenvalues -- 1.98696 2.03823 2.04365 2.07784 2.17246 Alpha virt. eigenvalues -- 2.25956 2.27030 2.44685 2.56455 2.76349 Alpha virt. eigenvalues -- 2.87918 3.41996 3.55621 3.69116 3.91157 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.362562 0.284131 -0.114085 0.009029 -0.101247 0.484429 2 C 0.284131 5.691427 0.248239 -0.063459 -0.079532 -0.101246 3 C -0.114085 0.248239 5.508102 0.225150 -0.063458 0.009029 4 C 0.009029 -0.063459 0.225150 5.508100 0.248239 -0.114085 5 C -0.101247 -0.079532 -0.063458 0.248239 5.691424 0.284132 6 C 0.484429 -0.101246 0.009029 -0.114085 0.284132 5.362562 7 H 0.404489 -0.027211 0.000870 0.000005 0.002664 -0.033189 8 H -0.029929 0.410206 -0.028623 0.002576 -0.000359 0.002981 9 H -0.001523 -0.042272 0.396545 -0.038641 0.003096 0.001020 10 H 0.001020 0.003096 -0.038641 0.396545 -0.042272 -0.001523 11 H 0.002981 -0.000359 0.002576 -0.028622 0.410205 -0.029929 12 H -0.033189 0.002664 0.000005 0.000870 -0.027211 0.404489 13 H -0.000258 0.003059 -0.040381 0.387287 -0.043082 0.004540 14 H 0.004540 -0.043082 0.387287 -0.040381 0.003060 -0.000258 15 C -0.000467 0.006066 0.002224 -0.008891 -0.055626 0.005018 16 C 0.004632 -0.045683 0.004542 -0.103736 0.181756 -0.110446 17 C -0.110445 0.181753 -0.103736 0.004541 -0.045685 0.004633 18 C 0.005018 -0.055627 -0.008892 0.002224 0.006066 -0.000467 19 H 0.001006 0.001658 -0.000096 0.002599 -0.024431 -0.003210 20 H -0.003210 -0.024431 0.002599 -0.000096 0.001658 0.001006 21 O 0.000000 -0.000017 0.000025 -0.001754 0.003029 -0.000002 22 O -0.000002 0.003029 -0.001754 0.000025 -0.000017 0.000000 23 O -0.000050 0.001357 0.000556 0.000556 0.001357 -0.000050 7 8 9 10 11 12 1 C 0.404489 -0.029929 -0.001523 0.001020 0.002981 -0.033189 2 C -0.027211 0.410206 -0.042272 0.003096 -0.000359 0.002664 3 C 0.000870 -0.028623 0.396545 -0.038641 0.002576 0.000005 4 C 0.000005 0.002576 -0.038641 0.396545 -0.028622 0.000870 5 C 0.002664 -0.000359 0.003096 -0.042272 0.410205 -0.027211 6 C -0.033189 0.002981 0.001020 -0.001523 -0.029929 0.404489 7 H 0.409609 -0.001699 0.000112 -0.000006 -0.000031 -0.001313 8 H -0.001699 0.427115 -0.001791 -0.000044 0.000005 -0.000031 9 H 0.000112 -0.001791 0.463917 -0.004125 -0.000044 -0.000006 10 H -0.000006 -0.000044 -0.004125 0.463917 -0.001791 0.000112 11 H -0.000031 0.000005 -0.000044 -0.001791 0.427115 -0.001699 12 H -0.001313 -0.000031 -0.000006 0.000112 -0.001699 0.409609 13 H 0.000001 -0.000038 0.001697 -0.020971 -0.001387 -0.000012 14 H -0.000012 -0.001387 -0.020971 0.001697 -0.000038 0.000001 15 C 0.000002 -0.000083 0.000009 -0.000089 -0.000231 -0.000021 16 C 0.000059 0.003072 -0.000263 0.004040 -0.040363 0.001450 17 C 0.001450 -0.040363 0.004040 -0.000263 0.003072 0.000059 18 C -0.000021 -0.000231 -0.000089 0.000009 -0.000083 0.000002 19 H -0.000003 -0.000031 0.000002 -0.000029 -0.001041 0.000061 20 H 0.000060 -0.001041 -0.000029 0.000002 -0.000031 -0.000003 21 O 0.000000 0.000000 0.000000 -0.000007 0.002052 0.000000 22 O 0.000000 0.002052 -0.000007 0.000000 0.000000 0.000000 23 O 0.000000 0.000034 0.000005 0.000005 0.000034 0.000000 13 14 15 16 17 18 1 C -0.000258 0.004540 -0.000467 0.004632 -0.110445 0.005018 2 C 0.003059 -0.043082 0.006066 -0.045683 0.181753 -0.055627 3 C -0.040381 0.387287 0.002224 0.004542 -0.103736 -0.008892 4 C 0.387287 -0.040381 -0.008891 -0.103736 0.004541 0.002224 5 C -0.043082 0.003060 -0.055626 0.181756 -0.045685 0.006066 6 C 0.004540 -0.000258 0.005018 -0.110446 0.004633 -0.000467 7 H 0.000001 -0.000012 0.000002 0.000059 0.001450 -0.000021 8 H -0.000038 -0.001387 -0.000083 0.003072 -0.040363 -0.000231 9 H 0.001697 -0.020971 0.000009 -0.000263 0.004040 -0.000089 10 H -0.020971 0.001697 -0.000089 0.004040 -0.000263 0.000009 11 H -0.001387 -0.000038 -0.000231 -0.040363 0.003072 -0.000083 12 H -0.000012 0.000001 -0.000021 0.001450 0.000059 0.000002 13 H 0.472676 -0.002356 0.003629 -0.002934 0.000772 -0.000338 14 H -0.002356 0.472677 -0.000338 0.000772 -0.002934 0.003629 15 C 0.003629 -0.000338 4.444191 0.088441 -0.060703 -0.075664 16 C -0.002934 0.000772 0.088441 6.225868 0.038111 -0.060705 17 C 0.000772 -0.002934 -0.060703 0.038111 6.225868 0.088442 18 C -0.000338 0.003629 -0.075664 -0.060705 0.088442 4.444191 19 H 0.000015 -0.000004 -0.031293 0.393505 -0.030790 0.002611 20 H -0.000004 0.000015 0.002611 -0.030790 0.393507 -0.031294 21 O 0.001270 -0.000002 0.571648 -0.084324 0.002386 -0.001195 22 O -0.000002 0.001270 -0.001195 0.002386 -0.084323 0.571648 23 O -0.000240 -0.000240 0.180493 -0.099225 -0.099226 0.180494 19 20 21 22 23 1 C 0.001006 -0.003210 0.000000 -0.000002 -0.000050 2 C 0.001658 -0.024431 -0.000017 0.003029 0.001357 3 C -0.000096 0.002599 0.000025 -0.001754 0.000556 4 C 0.002599 -0.000096 -0.001754 0.000025 0.000556 5 C -0.024431 0.001658 0.003029 -0.000017 0.001357 6 C -0.003210 0.001006 -0.000002 0.000000 -0.000050 7 H -0.000003 0.000060 0.000000 0.000000 0.000000 8 H -0.000031 -0.001041 0.000000 0.002052 0.000034 9 H 0.000002 -0.000029 0.000000 -0.000007 0.000005 10 H -0.000029 0.000002 -0.000007 0.000000 0.000005 11 H -0.001041 -0.000031 0.002052 0.000000 0.000034 12 H 0.000061 -0.000003 0.000000 0.000000 0.000000 13 H 0.000015 -0.000004 0.001270 -0.000002 -0.000240 14 H -0.000004 0.000015 -0.000002 0.001270 -0.000240 15 C -0.031293 0.002611 0.571648 -0.001195 0.180493 16 C 0.393505 -0.030790 -0.084324 0.002386 -0.099225 17 C -0.030790 0.393507 0.002386 -0.084323 -0.099226 18 C 0.002611 -0.031294 -0.001195 0.571648 0.180494 19 H 0.393272 -0.001598 -0.000254 -0.000005 0.001282 20 H -0.001598 0.393270 -0.000005 -0.000254 0.001282 21 O -0.000254 -0.000005 8.122211 -0.000002 -0.046926 22 O -0.000005 -0.000254 -0.000002 8.122211 -0.046926 23 O 0.001282 0.001282 -0.046926 -0.046926 8.636648 Mulliken charges: 1 1 C -0.169431 2 C -0.353766 3 C -0.388082 4 C -0.388082 5 C -0.353765 6 C -0.169431 7 H 0.244163 8 H 0.257607 9 H 0.239318 10 H 0.239318 11 H 0.257607 12 H 0.244163 13 H 0.237055 14 H 0.237055 15 C 0.930271 16 C -0.370167 17 C -0.370167 18 C 0.930272 19 H 0.296775 20 H 0.296775 21 O -0.568135 22 O -0.568135 23 O -0.711219 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.074732 2 C -0.096159 3 C 0.088290 4 C 0.088292 5 C -0.096158 6 C 0.074732 15 C 0.930271 16 C -0.073392 17 C -0.073392 18 C 0.930272 21 O -0.568135 22 O -0.568135 23 O -0.711219 Electronic spatial extent (au): = 1810.6352 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5146 Y= 0.0000 Z= -1.8403 Tot= 5.8135 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.2751 YY= -85.8428 ZZ= -71.6385 XY= 0.0001 XZ= 2.7287 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3563 YY= -4.9240 ZZ= 9.2803 XY= 0.0001 XZ= 2.7287 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.9404 YYY= -0.0001 ZZZ= 0.4041 XYY= 31.5990 XXY= -0.0003 XXZ= -10.0732 XZZ= -9.7009 YZZ= 0.0001 YYZ= -4.6666 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1196.3438 YYYY= -856.7195 ZZZZ= -362.2557 XXXY= 0.0005 XXXZ= -7.1599 YYYX= 0.0000 YYYZ= 0.0001 ZZZX= 7.1122 ZZZY= -0.0003 XXYY= -366.3991 XXZZ= -244.9301 YYZZ= -180.5144 XXYZ= 0.0003 YYXZ= 0.7704 ZZXY= 0.0000 N-N= 8.384805636632D+02 E-N=-3.094243482614D+03 KE= 6.046340446679D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP87|FOpt|RHF|3-21G|C10H10O3|KK2311|06-Dec -2013|0||# opt hf/3-21g geom=connectivity||exo||0,1|C,-1.3403724336,1. 9718824585,0.0059642432|C,-2.5510229433,2.6059782005,0.6630105167|C,-2 .611349631,2.0915534071,2.1264132599|C,-2.6113814318,0.5329159979,2.12 64398776|C,-2.5510684686,0.018437606,0.6630551425|C,-1.340393713,0.652 4672229,0.0059903581|H,-0.5566848323,2.5747233254,-0.4063610789|H,-2.5 311051672,3.6851475568,0.6324861867|H,-1.748260995,2.4670632094,2.6588 757333|H,-1.7483102934,0.1573898255,2.6589191595|H,-2.5311885355,-1.06 07335282,0.6325683003|H,-0.5567263778,0.0495844323,-0.4063122156|H,-3. 4911305648,0.1418560485,2.6229525941|H,-3.4910810303,2.4826659915,2.62 29158376|C,-5.0808654175,0.1592981575,0.6110862195|C,-3.7977743249,0.5 445978785,-0.0987386855|C,-3.797752245,2.0798357647,-0.0987564487|C,-5 .0808189364,2.4651876541,0.6110842473|H,-3.8146798306,0.1294622065,-1. 0965964802|H,-3.8146591137,2.4949487147,-1.0966238182|O,-5.501019688,- 0.9237828023,0.8661773674|O,-5.5009623969,3.5482871126,0.866114836|O,- 5.7515160394,1.3122567695,0.980883847||Version=EM64W-G09RevD.01|State= 1-A|HF=-605.7187354|RMSD=6.371e-009|RMSF=1.073e-005|Dipole=2.1385553,- 0.0000417,-0.8111481|Quadrupole=-3.058315,-3.6608658,6.7191808,0.00006 68,2.4317116,0.0001551|PG=C01 [X(C10H10O3)]||@ Spring appears, and we are once more children. -- Anonymous Job cpu time: 0 days 0 hours 3 minutes 5.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 06 02:29:08 2013.