Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/65237/Gau-16373.inp -scrdir=/home/scan-user-1/run/65237/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 16374. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 2-Nov-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2861419.cx1b/rwf --------------------------------------------------- # opt=modredundant b3lyp/6-31g(d) geom=connectivity --------------------------------------------------- 1/14=-1,18=120,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-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; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.49634 1.16955 -0.22465 C -0.37516 0.70477 -1.05656 C -0.36037 -0.7027 -1.01714 C -1.52353 -1.11657 -0.18351 O -2.07408 0.03304 0.37502 H 0.0117 1.33151 -1.84831 H -0.06652 -1.33697 -1.84572 O -1.96176 -2.21193 0.04473 O -1.92747 2.27202 -0.01681 C 2.36639 -0.77863 -0.62834 C 2.42823 0.77566 -0.54081 C 1.36371 1.34793 0.37036 C 0.96913 0.63176 1.5032 C 0.92467 -0.75888 1.42653 C 1.2267 -1.36285 0.19057 H 3.40157 1.07873 -0.1313 H 2.36889 1.23356 -1.53343 H 2.29831 -1.11216 -1.66952 H 3.29854 -1.20328 -0.2353 H 0.50842 1.14704 2.34187 H 0.43799 -1.33348 2.20982 H 1.07882 -2.43679 0.09866 H 1.2282 2.4265 0.35184 The following ModRedundant input section has been read: B 2 12 D B 3 15 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4714 estimate D2E/DX2 ! ! R2 R(1,5) 1.4089 estimate D2E/DX2 ! ! R3 R(1,9) 1.2019 estimate D2E/DX2 ! ! R4 R(2,3) 1.4081 estimate D2E/DX2 ! ! R5 R(2,6) 1.0814 estimate D2E/DX2 ! ! R6 R(2,12) 2.3395 calc D2E/DXDY, step= 0.0026 ! ! R7 R(3,4) 1.4897 estimate D2E/DX2 ! ! R8 R(3,7) 1.0841 estimate D2E/DX2 ! ! R9 R(3,15) 2.1008 calc D2E/DXDY, step= 0.0026 ! ! R10 R(3,22) 2.5146 estimate D2E/DX2 ! ! R11 R(4,5) 1.3916 estimate D2E/DX2 ! ! R12 R(4,8) 1.2016 estimate D2E/DX2 ! ! R13 R(6,12) 2.5982 estimate D2E/DX2 ! ! R14 R(7,15) 2.4124 estimate D2E/DX2 ! ! R15 R(10,11) 1.558 estimate D2E/DX2 ! ! R16 R(10,15) 1.5201 estimate D2E/DX2 ! ! R17 R(10,18) 1.0954 estimate D2E/DX2 ! ! R18 R(10,19) 1.0971 estimate D2E/DX2 ! ! R19 R(11,12) 1.5136 estimate D2E/DX2 ! ! R20 R(11,16) 1.0986 estimate D2E/DX2 ! ! R21 R(11,17) 1.0948 estimate D2E/DX2 ! ! R22 R(12,13) 1.3971 estimate D2E/DX2 ! ! R23 R(12,23) 1.0872 estimate D2E/DX2 ! ! R24 R(13,14) 1.3935 estimate D2E/DX2 ! ! R25 R(13,20) 1.0868 estimate D2E/DX2 ! ! R26 R(14,15) 1.4084 estimate D2E/DX2 ! ! R27 R(14,21) 1.0865 estimate D2E/DX2 ! ! R28 R(15,22) 1.088 estimate D2E/DX2 ! ! A1 A(2,1,5) 107.3546 estimate D2E/DX2 ! ! A2 A(2,1,9) 131.3641 estimate D2E/DX2 ! ! A3 A(5,1,9) 121.2812 estimate D2E/DX2 ! ! A4 A(1,2,3) 107.9333 estimate D2E/DX2 ! ! A5 A(1,2,6) 120.2297 estimate D2E/DX2 ! ! A6 A(1,2,12) 97.7394 estimate D2E/DX2 ! ! A7 A(3,2,6) 126.5884 estimate D2E/DX2 ! ! A8 A(3,2,12) 104.4723 estimate D2E/DX2 ! ! A9 A(2,3,4) 106.5685 estimate D2E/DX2 ! ! A10 A(2,3,7) 124.4914 estimate D2E/DX2 ! ! A11 A(2,3,15) 109.763 estimate D2E/DX2 ! ! A12 A(2,3,22) 135.0502 estimate D2E/DX2 ! ! A13 A(4,3,7) 118.4774 estimate D2E/DX2 ! ! A14 A(4,3,15) 100.4201 estimate D2E/DX2 ! ! A15 A(4,3,22) 90.3999 estimate D2E/DX2 ! ! A16 A(7,3,22) 77.3225 estimate D2E/DX2 ! ! A17 A(3,4,5) 107.6971 estimate D2E/DX2 ! ! A18 A(3,4,8) 130.1132 estimate D2E/DX2 ! ! A19 A(5,4,8) 122.1747 estimate D2E/DX2 ! ! A20 A(1,5,4) 109.4702 estimate D2E/DX2 ! ! A21 A(11,10,15) 112.5132 estimate D2E/DX2 ! ! A22 A(11,10,18) 111.0769 estimate D2E/DX2 ! ! A23 A(11,10,19) 109.4078 estimate D2E/DX2 ! ! A24 A(15,10,18) 110.391 estimate D2E/DX2 ! ! A25 A(15,10,19) 107.1723 estimate D2E/DX2 ! ! A26 A(18,10,19) 105.9897 estimate D2E/DX2 ! ! A27 A(10,11,12) 112.5261 estimate D2E/DX2 ! ! A28 A(10,11,16) 109.3485 estimate D2E/DX2 ! ! A29 A(10,11,17) 111.3575 estimate D2E/DX2 ! ! A30 A(12,11,16) 107.1227 estimate D2E/DX2 ! ! A31 A(12,11,17) 110.4611 estimate D2E/DX2 ! ! A32 A(16,11,17) 105.7008 estimate D2E/DX2 ! ! A33 A(2,12,11) 92.9595 estimate D2E/DX2 ! ! A34 A(2,12,13) 98.2627 estimate D2E/DX2 ! ! A35 A(2,12,23) 99.7704 estimate D2E/DX2 ! ! A36 A(6,12,11) 81.3457 estimate D2E/DX2 ! ! A37 A(6,12,13) 122.8332 estimate D2E/DX2 ! ! A38 A(6,12,23) 85.806 estimate D2E/DX2 ! ! A39 A(11,12,13) 119.5341 estimate D2E/DX2 ! ! A40 A(11,12,23) 116.9036 estimate D2E/DX2 ! ! A41 A(13,12,23) 119.1537 estimate D2E/DX2 ! ! A42 A(12,13,14) 118.4228 estimate D2E/DX2 ! ! A43 A(12,13,20) 120.159 estimate D2E/DX2 ! ! A44 A(14,13,20) 120.1385 estimate D2E/DX2 ! ! A45 A(13,14,15) 117.9956 estimate D2E/DX2 ! ! A46 A(13,14,21) 120.1588 estimate D2E/DX2 ! ! A47 A(15,14,21) 120.1262 estimate D2E/DX2 ! ! A48 A(3,15,10) 97.8125 estimate D2E/DX2 ! ! A49 A(3,15,14) 101.9899 estimate D2E/DX2 ! ! A50 A(7,15,10) 86.7361 estimate D2E/DX2 ! ! A51 A(7,15,14) 128.4032 estimate D2E/DX2 ! ! A52 A(7,15,22) 82.3227 estimate D2E/DX2 ! ! A53 A(10,15,14) 117.9512 estimate D2E/DX2 ! ! A54 A(10,15,22) 115.8336 estimate D2E/DX2 ! ! A55 A(14,15,22) 117.9238 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 4.1301 estimate D2E/DX2 ! ! D2 D(5,1,2,6) 160.1505 estimate D2E/DX2 ! ! D3 D(5,1,2,12) -103.8732 estimate D2E/DX2 ! ! D4 D(9,1,2,3) -176.0058 estimate D2E/DX2 ! ! D5 D(9,1,2,6) -19.9855 estimate D2E/DX2 ! ! D6 D(9,1,2,12) 75.9909 estimate D2E/DX2 ! ! D7 D(2,1,5,4) -9.0438 estimate D2E/DX2 ! ! D8 D(9,1,5,4) 171.0756 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 1.9718 estimate D2E/DX2 ! ! D10 D(1,2,3,7) 145.8706 estimate D2E/DX2 ! ! D11 D(1,2,3,15) -105.9311 estimate D2E/DX2 ! ! D12 D(1,2,3,22) -105.9876 estimate D2E/DX2 ! ! D13 D(6,2,3,4) -152.0948 estimate D2E/DX2 ! ! D14 D(6,2,3,7) -8.1959 estimate D2E/DX2 ! ! D15 D(6,2,3,15) 100.0024 estimate D2E/DX2 ! ! D16 D(6,2,3,22) 99.9458 estimate D2E/DX2 ! ! D17 D(12,2,3,4) 105.252 estimate D2E/DX2 ! ! D18 D(12,2,3,7) -110.8491 estimate D2E/DX2 ! ! D19 D(12,2,3,15) -2.6508 estimate D2E/DX2 ! ! D20 D(12,2,3,22) -2.7073 estimate D2E/DX2 ! ! D21 D(1,2,12,11) 177.6271 estimate D2E/DX2 ! ! D22 D(1,2,12,13) 57.2104 estimate D2E/DX2 ! ! D23 D(1,2,12,23) -64.4252 estimate D2E/DX2 ! ! D24 D(3,2,12,11) 66.7722 estimate D2E/DX2 ! ! D25 D(3,2,12,13) -53.6445 estimate D2E/DX2 ! ! D26 D(3,2,12,23) -175.28 estimate D2E/DX2 ! ! D27 D(2,3,4,5) -7.4949 estimate D2E/DX2 ! ! D28 D(2,3,4,8) 173.9202 estimate D2E/DX2 ! ! D29 D(7,3,4,5) -153.9574 estimate D2E/DX2 ! ! D30 D(7,3,4,8) 27.4578 estimate D2E/DX2 ! ! D31 D(15,3,4,5) 106.9241 estimate D2E/DX2 ! ! D32 D(15,3,4,8) -71.6608 estimate D2E/DX2 ! ! D33 D(22,3,4,5) 130.2773 estimate D2E/DX2 ! ! D34 D(22,3,4,8) -48.3076 estimate D2E/DX2 ! ! D35 D(2,3,15,10) -62.0285 estimate D2E/DX2 ! ! D36 D(2,3,15,14) 58.8221 estimate D2E/DX2 ! ! D37 D(4,3,15,10) -174.0011 estimate D2E/DX2 ! ! D38 D(4,3,15,14) -53.1505 estimate D2E/DX2 ! ! D39 D(3,4,5,1) 10.2763 estimate D2E/DX2 ! ! D40 D(8,4,5,1) -171.0022 estimate D2E/DX2 ! ! D41 D(15,10,11,12) 1.6054 estimate D2E/DX2 ! ! D42 D(15,10,11,16) 120.5165 estimate D2E/DX2 ! ! D43 D(15,10,11,17) -123.0426 estimate D2E/DX2 ! ! D44 D(18,10,11,12) 125.9351 estimate D2E/DX2 ! ! D45 D(18,10,11,16) -115.1537 estimate D2E/DX2 ! ! D46 D(18,10,11,17) 1.2871 estimate D2E/DX2 ! ! D47 D(19,10,11,12) -117.3993 estimate D2E/DX2 ! ! D48 D(19,10,11,16) 1.5118 estimate D2E/DX2 ! ! D49 D(19,10,11,17) 117.9526 estimate D2E/DX2 ! ! D50 D(11,10,15,3) 70.6487 estimate D2E/DX2 ! ! D51 D(11,10,15,7) 94.9635 estimate D2E/DX2 ! ! D52 D(11,10,15,14) -37.4214 estimate D2E/DX2 ! ! D53 D(11,10,15,22) 174.8105 estimate D2E/DX2 ! ! D54 D(18,10,15,3) -54.0586 estimate D2E/DX2 ! ! D55 D(18,10,15,7) -29.7437 estimate D2E/DX2 ! ! D56 D(18,10,15,14) -162.1287 estimate D2E/DX2 ! ! D57 D(18,10,15,22) 50.1033 estimate D2E/DX2 ! ! D58 D(19,10,15,3) -169.0486 estimate D2E/DX2 ! ! D59 D(19,10,15,7) -144.7337 estimate D2E/DX2 ! ! D60 D(19,10,15,14) 82.8813 estimate D2E/DX2 ! ! D61 D(19,10,15,22) -64.8868 estimate D2E/DX2 ! ! D62 D(10,11,12,2) -67.1776 estimate D2E/DX2 ! ! D63 D(10,11,12,6) -88.9153 estimate D2E/DX2 ! ! D64 D(10,11,12,13) 34.0487 estimate D2E/DX2 ! ! D65 D(10,11,12,23) -169.6977 estimate D2E/DX2 ! ! D66 D(16,11,12,2) 172.6181 estimate D2E/DX2 ! ! D67 D(16,11,12,6) 150.8803 estimate D2E/DX2 ! ! D68 D(16,11,12,13) -86.1556 estimate D2E/DX2 ! ! D69 D(16,11,12,23) 70.0979 estimate D2E/DX2 ! ! D70 D(17,11,12,2) 57.9615 estimate D2E/DX2 ! ! D71 D(17,11,12,6) 36.2238 estimate D2E/DX2 ! ! D72 D(17,11,12,13) 159.1878 estimate D2E/DX2 ! ! D73 D(17,11,12,23) -44.5587 estimate D2E/DX2 ! ! D74 D(2,12,13,14) 62.6367 estimate D2E/DX2 ! ! D75 D(2,12,13,20) -104.4649 estimate D2E/DX2 ! ! D76 D(6,12,13,14) 63.6525 estimate D2E/DX2 ! ! D77 D(6,12,13,20) -103.4491 estimate D2E/DX2 ! ! D78 D(11,12,13,14) -35.5407 estimate D2E/DX2 ! ! D79 D(11,12,13,20) 157.3577 estimate D2E/DX2 ! ! D80 D(23,12,13,14) 168.7395 estimate D2E/DX2 ! ! D81 D(23,12,13,20) 1.6379 estimate D2E/DX2 ! ! D82 D(12,13,14,15) -2.6313 estimate D2E/DX2 ! ! D83 D(12,13,14,21) -167.7152 estimate D2E/DX2 ! ! D84 D(20,13,14,15) 164.473 estimate D2E/DX2 ! ! D85 D(20,13,14,21) -0.6109 estimate D2E/DX2 ! ! D86 D(13,14,15,3) -65.7034 estimate D2E/DX2 ! ! D87 D(13,14,15,7) -69.8161 estimate D2E/DX2 ! ! D88 D(13,14,15,10) 39.9611 estimate D2E/DX2 ! ! D89 D(13,14,15,22) -172.9477 estimate D2E/DX2 ! ! D90 D(21,14,15,3) 99.3856 estimate D2E/DX2 ! ! D91 D(21,14,15,7) 95.2728 estimate D2E/DX2 ! ! D92 D(21,14,15,10) -154.9499 estimate D2E/DX2 ! ! D93 D(21,14,15,22) -7.8587 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.496343 1.169553 -0.224652 2 6 0 -0.375159 0.704766 -1.056556 3 6 0 -0.360367 -0.702698 -1.017144 4 6 0 -1.523529 -1.116572 -0.183513 5 8 0 -2.074082 0.033041 0.375019 6 1 0 0.011695 1.331508 -1.848314 7 1 0 -0.066518 -1.336973 -1.845724 8 8 0 -1.961760 -2.211928 0.044733 9 8 0 -1.927470 2.272016 -0.016809 10 6 0 2.366394 -0.778632 -0.628340 11 6 0 2.428227 0.775661 -0.540811 12 6 0 1.363705 1.347934 0.370360 13 6 0 0.969131 0.631760 1.503196 14 6 0 0.924670 -0.758876 1.426532 15 6 0 1.226699 -1.362846 0.190572 16 1 0 3.401573 1.078727 -0.131295 17 1 0 2.368894 1.233561 -1.533430 18 1 0 2.298313 -1.112159 -1.669520 19 1 0 3.298540 -1.203280 -0.235298 20 1 0 0.508420 1.147038 2.341872 21 1 0 0.437992 -1.333479 2.209818 22 1 0 1.078815 -2.436786 0.098656 23 1 0 1.228198 2.426502 0.351837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471443 0.000000 3 C 2.328907 1.408093 0.000000 4 C 2.286657 2.323409 1.489691 0.000000 5 O 1.408917 2.320983 2.327284 1.391645 0.000000 6 H 2.221866 1.081361 2.228737 3.334902 3.313562 7 H 3.309826 2.210598 1.084065 2.221352 3.292256 8 O 3.423974 3.498177 2.443321 1.201644 2.271913 9 O 1.201871 2.438650 3.507906 3.416649 2.277725 10 C 4.345012 3.146419 2.755387 3.929831 4.624216 11 C 3.956938 2.851314 3.191974 4.395974 4.654140 12 C 2.926727 2.339530 3.017065 3.836233 3.680672 13 C 3.058307 2.892192 3.146499 3.480662 3.300363 14 C 3.508069 3.161887 2.761526 2.951926 3.274954 15 C 3.741713 2.897636 2.100750 2.786457 3.588548 16 H 4.899648 3.906361 4.255631 5.392466 5.597554 17 H 4.081305 2.834936 3.385929 4.743033 4.982315 18 H 4.657603 3.290045 2.768001 4.100575 4.960792 19 H 5.349893 4.220328 3.774846 4.823127 5.546715 20 H 3.256782 3.539157 3.931832 3.953519 3.432028 21 H 3.991674 3.935080 3.383570 3.102039 3.397702 22 H 4.443157 3.649370 2.514620 2.931685 4.014621 23 H 3.055386 2.742025 3.766901 4.517961 4.078510 6 7 8 9 10 6 H 0.000000 7 H 2.669628 0.000000 8 O 4.475946 2.816259 0.000000 9 O 2.828308 4.453412 4.484497 0.000000 10 C 3.389046 2.777198 4.608718 5.302612 0.000000 11 C 2.803240 3.519911 5.342334 4.635273 1.557983 12 C 2.598214 3.763681 4.882353 3.440299 2.554422 13 C 3.555130 4.020416 4.336335 3.659392 2.912902 14 C 3.990970 3.467609 3.514571 4.405025 2.510270 15 C 3.590659 2.412381 3.302799 4.817054 1.520141 16 H 3.808323 4.560979 6.294818 5.462211 2.183674 17 H 2.380154 3.554772 5.754699 4.673037 2.206380 18 H 3.351432 2.382019 4.721904 5.660507 1.095414 19 H 4.453125 3.732956 5.363445 6.279857 1.097134 20 H 4.223556 4.902736 4.760388 3.572466 3.997803 21 H 4.873635 4.086804 3.349340 4.853130 3.475878 22 H 4.373726 2.510376 3.049355 5.587835 2.221679 23 H 2.742181 4.546351 5.637834 3.180881 3.539650 11 12 13 14 15 11 C 0.000000 12 C 1.513584 0.000000 13 C 2.515479 1.397108 0.000000 14 C 2.913061 2.397269 1.393457 0.000000 15 C 2.559649 2.720188 2.401619 1.408403 0.000000 16 H 1.098615 2.115901 2.964475 3.455236 3.285568 17 H 1.094754 2.155899 3.397440 3.849281 3.319356 18 H 2.203344 3.329664 3.856696 3.405472 2.161283 19 H 2.183344 3.258696 3.437423 2.931626 2.121168 20 H 3.483309 2.158409 1.086804 2.154906 3.382829 21 H 3.996932 3.380906 2.154899 1.086536 2.168012 22 H 3.542548 3.805140 3.376498 2.145320 1.087964 23 H 2.227592 1.087205 2.147986 3.375460 3.792778 16 17 18 19 20 16 H 0.000000 17 H 1.748251 0.000000 18 H 2.895393 2.350724 0.000000 19 H 2.286698 2.913346 1.750928 0.000000 20 H 3.806778 4.299630 4.939530 4.466606 0.000000 21 H 4.481335 4.932543 4.308020 3.765406 2.485028 22 H 4.219824 4.218940 2.523541 2.561297 4.266282 23 H 2.602590 2.505699 4.213449 4.219758 2.472923 21 22 23 21 H 0.000000 22 H 2.466768 0.000000 23 H 4.267784 4.872164 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.496343 1.169553 -0.224652 2 6 0 -0.375159 0.704766 -1.056556 3 6 0 -0.360367 -0.702698 -1.017144 4 6 0 -1.523529 -1.116572 -0.183513 5 8 0 -2.074082 0.033041 0.375019 6 1 0 0.011695 1.331508 -1.848314 7 1 0 -0.066518 -1.336973 -1.845724 8 8 0 -1.961760 -2.211928 0.044733 9 8 0 -1.927470 2.272016 -0.016809 10 6 0 2.366394 -0.778632 -0.628340 11 6 0 2.428227 0.775661 -0.540811 12 6 0 1.363705 1.347934 0.370360 13 6 0 0.969131 0.631760 1.503196 14 6 0 0.924670 -0.758876 1.426532 15 6 0 1.226699 -1.362846 0.190572 16 1 0 3.401573 1.078727 -0.131295 17 1 0 2.368894 1.233561 -1.533430 18 1 0 2.298313 -1.112159 -1.669520 19 1 0 3.298540 -1.203280 -0.235298 20 1 0 0.508420 1.147038 2.341872 21 1 0 0.437992 -1.333479 2.209818 22 1 0 1.078815 -2.436786 0.098656 23 1 0 1.228198 2.426502 0.351837 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2267086 0.8467316 0.6464891 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.5869489535 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=274986172. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.683589106 A.U. after 16 cycles Convg = 0.2600D-08 -V/T = 2.0093 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20109 -19.14611 -19.14284 -10.32426 -10.32131 Alpha occ. eigenvalues -- -10.23502 -10.23360 -10.22922 -10.22241 -10.21723 Alpha occ. eigenvalues -- -10.21675 -10.21117 -10.20973 -1.12024 -1.05569 Alpha occ. eigenvalues -- -1.01748 -0.87397 -0.81350 -0.77230 -0.76991 Alpha occ. eigenvalues -- -0.68411 -0.63978 -0.62523 -0.61376 -0.57209 Alpha occ. eigenvalues -- -0.53539 -0.50533 -0.49487 -0.48731 -0.47030 Alpha occ. eigenvalues -- -0.45969 -0.44349 -0.43754 -0.43291 -0.42545 Alpha occ. eigenvalues -- -0.42139 -0.39955 -0.38755 -0.38172 -0.36621 Alpha occ. eigenvalues -- -0.35724 -0.34577 -0.31524 -0.29581 -0.27409 Alpha occ. eigenvalues -- -0.26619 -0.24140 Alpha virt. eigenvalues -- -0.07130 -0.04528 0.01408 0.05501 0.05863 Alpha virt. eigenvalues -- 0.09672 0.10244 0.10807 0.12385 0.13775 Alpha virt. eigenvalues -- 0.14168 0.15107 0.16656 0.17546 0.17663 Alpha virt. eigenvalues -- 0.19720 0.20991 0.22052 0.22394 0.25454 Alpha virt. eigenvalues -- 0.26774 0.27575 0.30594 0.32580 0.38103 Alpha virt. eigenvalues -- 0.39849 0.41825 0.43607 0.45304 0.46230 Alpha virt. eigenvalues -- 0.48813 0.49900 0.52543 0.54058 0.54398 Alpha virt. eigenvalues -- 0.55733 0.56226 0.56948 0.59351 0.60976 Alpha virt. eigenvalues -- 0.61809 0.63326 0.64593 0.65672 0.67991 Alpha virt. eigenvalues -- 0.70096 0.71377 0.73215 0.75141 0.77305 Alpha virt. eigenvalues -- 0.77919 0.78413 0.81609 0.82104 0.82310 Alpha virt. eigenvalues -- 0.82903 0.83737 0.84284 0.85436 0.85732 Alpha virt. eigenvalues -- 0.86357 0.87442 0.89537 0.91020 0.91896 Alpha virt. eigenvalues -- 0.94132 0.94673 0.97252 0.99861 1.02956 Alpha virt. eigenvalues -- 1.04254 1.04440 1.07220 1.07762 1.08584 Alpha virt. eigenvalues -- 1.13711 1.16097 1.18381 1.19961 1.23623 Alpha virt. eigenvalues -- 1.24343 1.32752 1.33620 1.36161 1.37681 Alpha virt. eigenvalues -- 1.40039 1.41321 1.44228 1.45559 1.48236 Alpha virt. eigenvalues -- 1.51199 1.51638 1.53556 1.61015 1.63862 Alpha virt. eigenvalues -- 1.69116 1.71255 1.72009 1.73420 1.76025 Alpha virt. eigenvalues -- 1.77653 1.78253 1.79990 1.80323 1.81864 Alpha virt. eigenvalues -- 1.82471 1.84535 1.85892 1.87300 1.89968 Alpha virt. eigenvalues -- 1.92885 1.94864 1.95835 1.98401 2.01034 Alpha virt. eigenvalues -- 2.03108 2.04591 2.07036 2.08842 2.10967 Alpha virt. eigenvalues -- 2.13388 2.15030 2.21964 2.23154 2.24909 Alpha virt. eigenvalues -- 2.27091 2.29267 2.29577 2.32557 2.36511 Alpha virt. eigenvalues -- 2.37064 2.38542 2.41239 2.42952 2.46720 Alpha virt. eigenvalues -- 2.51725 2.56679 2.57863 2.61969 2.64233 Alpha virt. eigenvalues -- 2.65347 2.67174 2.67668 2.68490 2.70031 Alpha virt. eigenvalues -- 2.72578 2.80722 2.83370 2.88888 2.90867 Alpha virt. eigenvalues -- 2.99386 3.02670 3.06687 3.14518 3.23694 Alpha virt. eigenvalues -- 4.03702 4.09267 4.10696 4.17919 4.29495 Alpha virt. eigenvalues -- 4.33345 4.40348 4.42302 4.50372 4.55055 Alpha virt. eigenvalues -- 4.55906 4.74683 4.93236 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.297847 0.337532 -0.030491 -0.024096 0.209512 -0.026506 2 C 0.337532 5.397246 0.348100 -0.033003 -0.098659 0.356501 3 C -0.030491 0.348100 5.429602 0.310928 -0.099970 -0.031091 4 C -0.024096 -0.033003 0.310928 4.315994 0.221678 0.003802 5 O 0.209512 -0.098659 -0.099970 0.221678 8.358709 0.002716 6 H -0.026506 0.356501 -0.031091 0.003802 0.002716 0.529493 7 H 0.003412 -0.029406 0.354631 -0.025395 0.002573 -0.002686 8 O 0.000114 0.003603 -0.074863 0.608081 -0.065026 -0.000034 9 O 0.613533 -0.074237 0.003545 0.000024 -0.065424 0.000210 10 C 0.000087 -0.012366 -0.020654 0.001437 -0.000014 -0.000235 11 C 0.000420 -0.010079 -0.010329 0.000140 -0.000006 -0.002314 12 C -0.003085 0.109297 -0.015711 0.000206 -0.001833 -0.007149 13 C -0.002406 -0.000429 -0.027485 -0.000831 0.002875 0.000207 14 C -0.000634 -0.033805 -0.013546 -0.002888 0.004092 0.000585 15 C 0.000233 -0.023602 0.139072 -0.010834 -0.002286 0.000943 16 H -0.000019 0.002067 0.000189 0.000002 0.000000 0.000053 17 H 0.000208 -0.005283 0.001249 -0.000021 0.000001 0.003906 18 H -0.000014 0.001347 -0.005323 0.000277 0.000000 -0.000227 19 H 0.000003 0.000212 0.002713 -0.000045 0.000000 0.000008 20 H 0.001083 0.001015 -0.000041 -0.000067 -0.000222 -0.000059 21 H -0.000062 -0.000092 0.000658 0.001848 -0.000344 0.000006 22 H -0.000037 0.002222 -0.019541 -0.000670 0.000085 -0.000057 23 H 0.000010 -0.012146 0.001006 -0.000009 0.000055 0.000004 7 8 9 10 11 12 1 C 0.003412 0.000114 0.613533 0.000087 0.000420 -0.003085 2 C -0.029406 0.003603 -0.074237 -0.012366 -0.010079 0.109297 3 C 0.354631 -0.074863 0.003545 -0.020654 -0.010329 -0.015711 4 C -0.025395 0.608081 0.000024 0.001437 0.000140 0.000206 5 O 0.002573 -0.065026 -0.065424 -0.000014 -0.000006 -0.001833 6 H -0.002686 -0.000034 0.000210 -0.000235 -0.002314 -0.007149 7 H 0.528216 0.000566 -0.000033 -0.004340 -0.000381 0.001108 8 O 0.000566 7.985449 -0.000027 0.000107 -0.000001 0.000015 9 O -0.000033 -0.000027 7.983273 0.000000 0.000069 -0.002681 10 C -0.004340 0.000107 0.000000 5.061845 0.329323 -0.033301 11 C -0.000381 -0.000001 0.000069 0.329323 5.056685 0.375134 12 C 0.001108 0.000015 -0.002681 -0.033301 0.375134 4.973040 13 C 0.000649 0.000110 -0.001579 -0.027395 -0.031672 0.534560 14 C 0.000864 -0.002388 0.000154 -0.031360 -0.028539 -0.042589 15 C -0.015379 -0.002267 0.000024 0.371286 -0.031801 -0.021155 16 H 0.000020 0.000000 -0.000001 -0.032872 0.374194 -0.036869 17 H -0.000252 0.000000 0.000004 -0.029286 0.365294 -0.032636 18 H 0.005024 0.000001 0.000000 0.364475 -0.029839 0.001519 19 H 0.000053 -0.000001 0.000000 0.375052 -0.031737 0.001465 20 H 0.000008 0.000002 0.000054 -0.000105 0.004947 -0.047008 21 H -0.000088 0.000422 0.000002 0.004847 -0.000073 0.005496 22 H -0.000761 0.003423 0.000000 -0.043523 0.004757 0.000289 23 H -0.000037 0.000000 0.002240 0.004753 -0.045203 0.365227 13 14 15 16 17 18 1 C -0.002406 -0.000634 0.000233 -0.000019 0.000208 -0.000014 2 C -0.000429 -0.033805 -0.023602 0.002067 -0.005283 0.001347 3 C -0.027485 -0.013546 0.139072 0.000189 0.001249 -0.005323 4 C -0.000831 -0.002888 -0.010834 0.000002 -0.000021 0.000277 5 O 0.002875 0.004092 -0.002286 0.000000 0.000001 0.000000 6 H 0.000207 0.000585 0.000943 0.000053 0.003906 -0.000227 7 H 0.000649 0.000864 -0.015379 0.000020 -0.000252 0.005024 8 O 0.000110 -0.002388 -0.002267 0.000000 0.000000 0.000001 9 O -0.001579 0.000154 0.000024 -0.000001 0.000004 0.000000 10 C -0.027395 -0.031360 0.371286 -0.032872 -0.029286 0.364475 11 C -0.031672 -0.028539 -0.031801 0.374194 0.365294 -0.029839 12 C 0.534560 -0.042589 -0.021155 -0.036869 -0.032636 0.001519 13 C 4.880671 0.531352 -0.044123 -0.005643 0.003623 0.000708 14 C 0.531352 4.919555 0.514813 0.001679 0.000698 0.004005 15 C -0.044123 0.514813 5.009258 0.001822 0.001250 -0.035157 16 H -0.005643 0.001679 0.001822 0.573544 -0.037898 0.004204 17 H 0.003623 0.000698 0.001250 -0.037898 0.583450 -0.009425 18 H 0.000708 0.004005 -0.035157 0.004204 -0.009425 0.588322 19 H 0.001821 -0.005722 -0.034806 -0.011216 0.004245 -0.037355 20 H 0.372493 -0.045911 0.005397 -0.000061 -0.000150 0.000013 21 H -0.044398 0.371950 -0.046584 -0.000002 0.000012 -0.000151 22 H 0.006828 -0.038234 0.364421 -0.000085 -0.000146 -0.001006 23 H -0.038106 0.006578 0.000203 -0.000559 -0.001603 -0.000138 19 20 21 22 23 1 C 0.000003 0.001083 -0.000062 -0.000037 0.000010 2 C 0.000212 0.001015 -0.000092 0.002222 -0.012146 3 C 0.002713 -0.000041 0.000658 -0.019541 0.001006 4 C -0.000045 -0.000067 0.001848 -0.000670 -0.000009 5 O 0.000000 -0.000222 -0.000344 0.000085 0.000055 6 H 0.000008 -0.000059 0.000006 -0.000057 0.000004 7 H 0.000053 0.000008 -0.000088 -0.000761 -0.000037 8 O -0.000001 0.000002 0.000422 0.003423 0.000000 9 O 0.000000 0.000054 0.000002 0.000000 0.002240 10 C 0.375052 -0.000105 0.004847 -0.043523 0.004753 11 C -0.031737 0.004947 -0.000073 0.004757 -0.045203 12 C 0.001465 -0.047008 0.005496 0.000289 0.365227 13 C 0.001821 0.372493 -0.044398 0.006828 -0.038106 14 C -0.005722 -0.045911 0.371950 -0.038234 0.006578 15 C -0.034806 0.005397 -0.046584 0.364421 0.000203 16 H -0.011216 -0.000061 -0.000002 -0.000085 -0.000559 17 H 0.004245 -0.000150 0.000012 -0.000146 -0.001603 18 H -0.037355 0.000013 -0.000151 -0.001006 -0.000138 19 H 0.570535 -0.000004 -0.000071 -0.001343 -0.000106 20 H -0.000004 0.559366 -0.006293 -0.000115 -0.006401 21 H -0.000071 -0.006293 0.554849 -0.006345 -0.000123 22 H -0.001343 -0.000115 -0.006345 0.562263 -0.000005 23 H -0.000106 -0.006401 -0.000123 -0.000005 0.557153 Mulliken atomic charges: 1 1 C 0.623355 2 C -0.226035 3 C -0.242650 4 C 0.633441 5 O -0.468515 6 H 0.171926 7 H 0.181633 8 O -0.457285 9 O -0.459149 10 C -0.277760 11 C -0.288986 12 C -0.123337 13 C -0.111829 14 C -0.110710 15 C -0.140729 16 H 0.167452 17 H 0.152757 18 H 0.148739 19 H 0.166299 20 H 0.162059 21 H 0.164537 22 H 0.167581 23 H 0.167209 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.623355 2 C -0.054109 3 C -0.061017 4 C 0.633441 5 O -0.468515 8 O -0.457285 9 O -0.459149 10 C 0.037278 11 C 0.031223 12 C 0.043871 13 C 0.050229 14 C 0.053827 15 C 0.026852 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1920.5522 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.9849 Y= -0.1606 Z= -1.4876 Tot= 6.1691 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.3567 YY= -82.1909 ZZ= -68.9687 XY= 0.5305 XZ= 0.9177 YZ= 0.3727 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8512 YY= -4.6855 ZZ= 8.5367 XY= 0.5305 XZ= 0.9177 YZ= 0.3727 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.9334 YYY= -1.0155 ZZZ= 1.8385 XYY= 27.9762 XXY= 0.5699 XXZ= -9.3862 XZZ= -7.7575 YZZ= 0.1182 YYZ= -0.5468 XYZ= -0.1345 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1276.7749 YYYY= -845.9837 ZZZZ= -369.7579 XXXY= 0.5041 XXXZ= 3.8463 YYYX= 3.7612 YYYZ= 1.8240 ZZZX= -13.0886 ZZZY= -0.0637 XXYY= -394.0367 XXZZ= -282.6097 YYZZ= -182.4922 XXYZ= 0.9248 YYXZ= -0.6260 ZZXY= 0.8581 N-N= 8.135869489535D+02 E-N=-3.054512071418D+03 KE= 6.070535236692D+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 -0.000046092 -0.000004047 -0.000029387 2 6 0.005661676 0.002014931 0.004577466 3 6 0.003760688 -0.001631448 0.002863825 4 6 -0.000000529 0.000005290 -0.000012432 5 8 0.000000980 0.000015086 0.000007350 6 1 -0.000070987 0.000026404 -0.000003254 7 1 -0.000031162 0.000074152 0.000058865 8 8 -0.000005568 0.000004218 0.000004794 9 8 0.000019058 0.000008387 0.000022865 10 6 0.000094867 0.000022263 -0.000085631 11 6 -0.000038155 -0.000081355 -0.000031453 12 6 -0.005503253 -0.001953417 -0.004481535 13 6 -0.000035915 -0.000034188 -0.000017826 14 6 -0.000050360 0.000028792 -0.000056721 15 6 -0.003753023 0.001495581 -0.002796797 16 1 0.000004156 -0.000011258 -0.000015249 17 1 -0.000016169 0.000002958 -0.000001701 18 1 -0.000013870 0.000041246 -0.000000556 19 1 -0.000004351 -0.000002603 -0.000002457 20 1 -0.000001129 -0.000009091 -0.000003646 21 1 0.000016970 -0.000010751 -0.000001299 22 1 -0.000001843 -0.000004736 0.000007906 23 1 0.000014011 0.000003586 -0.000003127 ------------------------------------------------------------------- Cartesian Forces: Max 0.005661676 RMS 0.001524972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004783441 RMS 0.000535892 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00042724 RMS(Int)= 0.00024909 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00024909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.495591 1.169833 -0.224221 2 6 0 -0.374570 0.704939 -1.056266 3 6 0 -0.359991 -0.702593 -1.016965 4 6 0 -1.523060 -1.116365 -0.183177 5 8 0 -2.073361 0.033336 0.375506 6 1 0 0.012215 1.331418 -1.848563 7 1 0 -0.066378 -1.336974 -1.845694 8 8 0 -1.961394 -2.211673 0.045101 9 8 0 -1.926629 2.272327 -0.016358 10 6 0 2.366348 -0.778662 -0.628386 11 6 0 2.427824 0.775597 -0.540920 12 6 0 1.362977 1.347699 0.369995 13 6 0 0.968440 0.631526 1.502847 14 6 0 0.924348 -0.759052 1.426373 15 6 0 1.226753 -1.362904 0.190548 16 1 0 3.401077 1.078795 -0.131281 17 1 0 2.368533 1.233531 -1.533526 18 1 0 2.298429 -1.112174 -1.669581 19 1 0 3.298490 -1.203237 -0.235256 20 1 0 0.507520 1.146809 2.341406 21 1 0 0.437646 -1.333694 2.209616 22 1 0 1.079116 -2.436888 0.098594 23 1 0 1.227298 2.426244 0.351397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471433 0.000000 3 C 2.328951 1.408156 0.000000 4 C 2.286732 2.323459 1.489678 0.000000 5 O 1.408941 2.320973 2.327274 1.391680 0.000000 6 H 2.222179 1.081578 2.228742 3.335000 3.313778 7 H 3.309971 2.210789 1.084177 2.221385 3.292334 8 O 3.424046 3.498235 2.443318 1.201644 2.271954 9 O 1.201871 2.438648 3.507951 3.416714 2.277755 10 C 4.344486 3.145915 2.754942 3.929344 4.623652 11 C 3.955870 2.850260 3.191171 4.395109 4.653112 12 C 2.925088 2.338040 3.015953 3.834947 3.679130 13 C 3.056794 2.891043 3.145482 3.479277 3.298679 14 C 3.507302 3.161322 2.760909 2.950954 3.273906 15 C 3.741384 2.897371 2.100442 2.786023 3.588099 16 H 4.898396 3.905237 4.254810 5.391525 5.596363 17 H 4.080416 2.834043 3.385299 4.742357 4.981495 18 H 4.657383 3.289830 2.767826 4.100389 4.960557 19 H 5.349280 4.219782 3.774414 4.822614 5.546073 20 H 3.255062 3.538009 3.930842 3.952054 3.430092 21 H 3.991067 3.934680 3.383096 3.101138 3.396747 22 H 4.443171 3.649381 2.514614 2.931636 4.014573 23 H 3.053527 2.740509 3.765836 4.516671 4.076878 6 7 8 9 10 6 H 0.000000 7 H 2.669551 0.000000 8 O 4.476002 2.816254 0.000000 9 O 2.828675 4.453545 4.484557 0.000000 10 C 3.388689 2.776996 4.608302 5.302147 0.000000 11 C 2.802505 3.519437 5.341576 4.634288 1.557932 12 C 2.597465 3.762952 4.881202 3.438854 2.554394 13 C 3.554739 4.019772 4.335058 3.658092 2.912890 14 C 3.990897 3.467269 3.513620 4.404408 2.510335 15 C 3.590605 2.412290 3.302400 4.816798 1.520087 16 H 3.807527 4.560526 6.293996 5.460968 2.183558 17 H 2.379299 3.554397 5.754108 4.672185 2.206401 18 H 3.351112 2.381988 4.721772 5.660311 1.095414 19 H 4.452734 3.732792 5.363015 6.279278 1.097134 20 H 4.223180 4.902075 4.758987 3.570844 3.997792 21 H 4.873667 4.086513 3.348338 4.852643 3.475946 22 H 4.373766 2.510422 3.049308 5.587882 2.221526 23 H 2.741331 4.545615 5.636653 3.179023 3.539610 11 12 13 14 15 11 C 0.000000 12 C 1.513594 0.000000 13 C 2.515461 1.397111 0.000000 14 C 2.913045 2.397235 1.393377 0.000000 15 C 2.559454 2.719950 2.401376 1.408315 0.000000 16 H 1.098615 2.115995 2.964481 3.455163 3.285293 17 H 1.094754 2.155822 3.397387 3.849294 3.319272 18 H 2.203247 3.329552 3.856639 3.405544 2.161350 19 H 2.183409 3.258806 3.437512 2.931700 2.121060 20 H 3.483270 2.158385 1.086804 2.154840 3.382624 21 H 3.996919 3.380875 2.154844 1.086536 2.167990 22 H 3.542323 3.804910 3.376291 2.145247 1.087977 23 H 2.227584 1.087205 2.147990 3.375421 3.792561 16 17 18 19 20 16 H 0.000000 17 H 1.748251 0.000000 18 H 2.895262 2.350693 0.000000 19 H 2.286701 2.913445 1.750915 0.000000 20 H 3.806767 4.299533 4.939471 4.466700 0.000000 21 H 4.481274 4.932553 4.308104 3.765481 2.484983 22 H 4.219523 4.218814 2.523497 2.561049 4.266124 23 H 2.602674 2.505577 4.213322 4.219850 2.472887 21 22 23 21 H 0.000000 22 H 2.466767 0.000000 23 H 4.267747 4.871953 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.495981 1.169395 -0.224663 2 6 0 -0.374592 0.704873 -1.056420 3 6 0 -0.359651 -0.702658 -1.017242 4 6 0 -1.522856 -1.116815 -0.183833 5 8 0 -2.073626 0.032691 0.374791 6 1 0 0.012260 1.331526 -1.848546 7 1 0 -0.065626 -1.336887 -1.845941 8 8 0 -1.960967 -2.212260 0.044216 9 8 0 -1.927373 2.271756 -0.016827 10 6 0 2.366593 -0.778041 -0.627866 11 6 0 2.427631 0.776227 -0.540242 12 6 0 1.362365 1.347965 0.370411 13 6 0 0.967683 0.631584 1.503082 14 6 0 0.923983 -0.758998 1.426470 15 6 0 1.226912 -1.362658 0.190679 16 1 0 3.400683 1.079646 -0.130289 17 1 0 2.368511 1.234235 -1.532824 18 1 0 2.299070 -1.111476 -1.669112 19 1 0 3.298732 -1.202403 -0.234500 20 1 0 0.506381 1.146669 2.341551 21 1 0 0.437203 -1.333840 2.209517 22 1 0 1.079587 -2.436673 0.098584 23 1 0 1.226405 2.426476 0.351870 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2267901 0.8471304 0.6466979 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.6687485576 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274986172. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.683612722 A.U. after 9 cycles Convg = 0.3233D-08 -V/T = 2.0093 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 -0.000110689 -0.000009081 -0.000063870 2 6 0.005777163 0.002109424 0.004483467 3 6 0.003789665 -0.001760581 0.002844218 4 6 -0.000011051 0.000011406 -0.000038578 5 8 0.000011796 0.000025274 0.000005360 6 1 -0.000150212 -0.000037228 0.000113365 7 1 -0.000065639 0.000132932 0.000104589 8 8 -0.000010509 0.000010951 0.000011095 9 8 0.000030007 -0.000000296 0.000031678 10 6 0.000119495 0.000034505 -0.000073763 11 6 0.000020298 -0.000055168 -0.000016468 12 6 -0.005530679 -0.001946735 -0.004587343 13 6 -0.000025821 -0.000053657 0.000099305 14 6 -0.000043084 0.000110137 0.000045628 15 6 -0.003811300 0.001414581 -0.002957402 16 1 0.000000354 0.000000182 -0.000011078 17 1 -0.000008652 -0.000006884 -0.000004866 18 1 -0.000027667 0.000026544 0.000007696 19 1 0.000007691 0.000013029 -0.000004655 20 1 0.000002161 -0.000009311 -0.000000518 21 1 0.000025567 -0.000014055 -0.000002698 22 1 -0.000010962 0.000000424 0.000010538 23 1 0.000022066 0.000003608 0.000004301 ------------------------------------------------------------------- Cartesian Forces: Max 0.005777163 RMS 0.001543202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004733016 RMS 0.000531941 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00028603 RMS(Int)= 0.00028620 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00028620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.495957 1.169467 -0.224438 2 6 0 -0.374847 0.704698 -1.056435 3 6 0 -0.359904 -0.702819 -1.016894 4 6 0 -1.523012 -1.116696 -0.183193 5 8 0 -2.073546 0.032925 0.375376 6 1 0 0.011855 1.331495 -1.848334 7 1 0 -0.066203 -1.337018 -1.845867 8 8 0 -1.961257 -2.212051 0.045030 9 8 0 -1.927131 2.271914 -0.016606 10 6 0 2.366084 -0.778558 -0.628434 11 6 0 2.428135 0.775702 -0.540851 12 6 0 1.363679 1.347978 0.370337 13 6 0 0.968833 0.631881 1.503073 14 6 0 0.924171 -0.758715 1.426273 15 6 0 1.226191 -1.362710 0.190290 16 1 0 3.401467 1.078709 -0.131257 17 1 0 2.368928 1.233596 -1.533481 18 1 0 2.298072 -1.112155 -1.669596 19 1 0 3.298180 -1.203211 -0.235280 20 1 0 0.508082 1.147162 2.341725 21 1 0 0.437416 -1.333344 2.209492 22 1 0 1.078541 -2.436966 0.098417 23 1 0 1.228262 2.426557 0.351841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471433 0.000000 3 C 2.328961 1.408152 0.000000 4 C 2.286695 2.323426 1.489688 0.000000 5 O 1.408941 2.320978 2.327295 1.391660 0.000000 6 H 2.221888 1.081442 2.228886 3.334989 3.313619 7 H 3.309939 2.210672 1.084281 2.221558 3.292430 8 O 3.424001 3.498192 2.443316 1.201644 2.271928 9 O 1.201871 2.438646 3.507964 3.416685 2.277752 10 C 4.344349 3.145780 2.754568 3.929076 4.623467 11 C 3.956472 2.850891 3.191521 4.395526 4.653636 12 C 2.926284 2.339222 3.016772 3.835883 3.680204 13 C 3.057528 2.891688 3.145981 3.479986 3.299472 14 C 3.507100 3.161149 2.760622 2.950802 3.273742 15 C 3.740857 2.896864 2.099630 2.785342 3.587523 16 H 4.899151 3.905942 4.255127 5.391938 5.596973 17 H 4.081059 2.834715 3.385719 4.742820 4.982060 18 H 4.657138 3.289592 2.767384 4.100011 4.960258 19 H 5.349155 4.219661 3.773975 4.822249 5.545843 20 H 3.256050 3.538761 3.931431 3.952924 3.431159 21 H 3.990741 3.934421 3.382728 3.100831 3.396410 22 H 4.442818 3.649119 2.514022 2.930954 4.014066 23 H 3.055117 2.741897 3.766790 4.517789 4.078231 6 7 8 9 10 6 H 0.000000 7 H 2.669656 0.000000 8 O 4.476016 2.816453 0.000000 9 O 2.828300 4.453497 4.484518 0.000000 10 C 3.388639 2.776695 4.608073 5.302018 0.000000 11 C 2.803004 3.519712 5.341975 4.634849 1.557961 12 C 2.598115 3.763685 4.882093 3.439886 2.554312 13 C 3.554883 4.020355 4.335812 3.658652 2.912897 14 C 3.990533 3.467300 3.513646 4.404149 2.510244 15 C 3.590173 2.411820 3.301864 4.816299 1.520164 16 H 3.808113 4.560741 6.294362 5.461761 2.183722 17 H 2.380023 3.554645 5.754536 4.672808 2.206327 18 H 3.351143 2.381476 4.721398 5.660092 1.095414 19 H 4.452708 3.732420 5.362649 6.279186 1.097134 20 H 4.223365 4.902742 4.759911 3.571701 3.997801 21 H 4.873236 4.086512 3.348231 4.852265 3.475827 22 H 4.373666 2.510092 3.048575 5.587561 2.221800 23 H 2.742185 4.546434 5.637717 3.180593 3.539539 11 12 13 14 15 11 C 0.000000 12 C 1.513549 0.000000 13 C 2.515527 1.397064 0.000000 14 C 2.913061 2.397149 1.393431 0.000000 15 C 2.559696 2.720137 2.401671 1.408432 0.000000 16 H 1.098615 2.115817 2.964523 3.455289 3.285688 17 H 1.094754 2.155952 3.397497 3.849255 3.319343 18 H 2.203403 3.329665 3.856730 3.405426 2.161222 19 H 2.183220 3.258470 3.437338 2.931595 2.121246 20 H 3.483365 2.158412 1.086804 2.154890 3.382870 21 H 3.996927 3.380820 2.154888 1.086536 2.167996 22 H 3.542781 3.805396 3.376820 2.145590 1.088240 23 H 2.227537 1.087205 2.147906 3.375328 3.792710 16 17 18 19 20 16 H 0.000000 17 H 1.748244 0.000000 18 H 2.895488 2.350765 0.000000 19 H 2.286624 2.913222 1.750934 0.000000 20 H 3.806836 4.299702 4.939562 4.466526 0.000000 21 H 4.481373 4.932521 4.307933 3.765344 2.485033 22 H 4.220036 4.219148 2.523538 2.561308 4.266594 23 H 2.602479 2.505736 4.213453 4.219537 2.472883 21 22 23 21 H 0.000000 22 H 2.466913 0.000000 23 H 4.267688 4.872422 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.495818 1.169717 -0.224880 2 6 0 -0.374616 0.704714 -1.056621 3 6 0 -0.359913 -0.702804 -1.016994 4 6 0 -1.523258 -1.116439 -0.183505 5 8 0 -2.073716 0.033306 0.374884 6 1 0 0.012351 1.331400 -1.848479 7 1 0 -0.066148 -1.337100 -1.845870 8 8 0 -1.961731 -2.211709 0.044694 9 8 0 -1.926852 2.272247 -0.017200 10 6 0 2.365983 -0.778969 -0.627976 11 6 0 2.428274 0.775285 -0.540472 12 6 0 1.363727 1.347790 0.370466 13 6 0 0.968532 0.631826 1.503164 14 6 0 0.923656 -0.758768 1.426437 15 6 0 1.225828 -1.362885 0.190551 16 1 0 3.401572 1.078156 -0.130698 17 1 0 2.369344 1.233130 -1.533140 18 1 0 2.298128 -1.112617 -1.669132 19 1 0 3.297929 -1.203754 -0.234607 20 1 0 0.507696 1.147232 2.341692 21 1 0 0.436647 -1.333270 2.209591 22 1 0 1.078019 -2.437122 0.098711 23 1 0 1.228491 2.426391 0.351879 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2267675 0.8470271 0.6466460 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.6470514996 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274986172. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.683603773 A.U. after 9 cycles Convg = 0.7255D-08 -V/T = 2.0093 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 -0.000047637 -0.000007244 -0.000057586 2 6 0.005687583 0.002122474 0.004568487 3 6 0.003849937 -0.001759200 0.002777977 4 6 -0.000063158 0.000004904 -0.000037923 5 8 0.000011654 0.000003377 0.000003989 6 1 -0.000098990 -0.000015644 0.000030206 7 1 -0.000094680 0.000150802 0.000165342 8 8 0.000003746 0.000010557 0.000012169 9 8 0.000014179 0.000008193 0.000029196 10 6 0.000149631 0.000001036 -0.000067547 11 6 -0.000023582 -0.000093254 -0.000026031 12 6 -0.005551988 -0.001902605 -0.004584195 13 6 -0.000039525 -0.000139727 0.000039373 14 6 -0.000036233 0.000057605 0.000043778 15 6 -0.003787992 0.001359700 -0.002905528 16 1 0.000013169 -0.000022561 -0.000019293 17 1 -0.000024342 0.000013254 0.000006453 18 1 -0.000008426 0.000053251 -0.000003410 19 1 -0.000009117 -0.000014881 -0.000002979 20 1 0.000006751 -0.000007852 -0.000003667 21 1 0.000020061 -0.000007315 0.000003489 22 1 0.000014760 0.000178562 0.000033503 23 1 0.000014199 0.000006570 -0.000005802 ------------------------------------------------------------------- Cartesian Forces: Max 0.005687583 RMS 0.001540024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004776993 RMS 0.000533364 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- -0.01464 0.00495 0.00579 0.01084 0.01290 Eigenvalues --- 0.01377 0.01703 0.01783 0.01969 0.02105 Eigenvalues --- 0.02188 0.02643 0.03001 0.03387 0.03452 Eigenvalues --- 0.04338 0.04504 0.04646 0.04731 0.06227 Eigenvalues --- 0.06962 0.07216 0.07616 0.07827 0.07891 Eigenvalues --- 0.08808 0.09328 0.10179 0.10579 0.11486 Eigenvalues --- 0.12213 0.13028 0.13359 0.14931 0.15612 Eigenvalues --- 0.15858 0.19434 0.21466 0.24332 0.24997 Eigenvalues --- 0.25003 0.28067 0.29017 0.29984 0.30566 Eigenvalues --- 0.31445 0.31950 0.33836 0.33904 0.34001 Eigenvalues --- 0.34195 0.34269 0.35138 0.35185 0.35216 Eigenvalues --- 0.36248 0.38944 0.39958 0.43294 0.45296 Eigenvalues --- 0.46344 1.03889 1.04002 RFO step: Lambda=-1.68466813D-02 EMin=-1.46391488D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.460 Iteration 1 RMS(Cart)= 0.02379890 RMS(Int)= 0.00028630 Iteration 2 RMS(Cart)= 0.00023743 RMS(Int)= 0.00012596 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00012596 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78062 -0.00004 0.00000 -0.00119 -0.00117 2.77945 R2 2.66247 0.00010 0.00000 0.00409 0.00399 2.66646 R3 2.27121 0.00000 0.00000 -0.00033 -0.00033 2.27087 R4 2.66091 0.00029 0.00000 0.02394 0.02414 2.68505 R5 2.04348 0.00076 0.00000 0.00059 0.00067 2.04415 R6 4.42107 -0.00478 0.00000 -0.19179 -0.19174 4.22933 R7 2.81511 -0.00004 0.00000 0.00223 0.00227 2.81737 R8 2.04859 0.00065 0.00000 0.00185 0.00195 2.05053 R9 3.96984 -0.00298 0.00000 -0.15467 -0.15469 3.81515 R10 4.75194 -0.00114 0.00000 -0.09153 -0.09149 4.66046 R11 2.62983 0.00013 0.00000 0.00279 0.00272 2.63255 R12 2.27078 0.00000 0.00000 -0.00069 -0.00069 2.27009 R13 4.90991 -0.00230 0.00000 -0.09587 -0.09589 4.81402 R14 4.55874 -0.00134 0.00000 -0.07392 -0.07398 4.48476 R15 2.94416 -0.00022 0.00000 -0.00367 -0.00371 2.94045 R16 2.87265 -0.00003 0.00000 0.00627 0.00627 2.87892 R17 2.07003 -0.00002 0.00000 -0.00065 -0.00065 2.06938 R18 2.07328 0.00000 0.00000 0.00061 0.00061 2.07389 R19 2.86026 0.00000 0.00000 0.00456 0.00453 2.86479 R20 2.07608 0.00000 0.00000 0.00088 0.00088 2.07696 R21 2.06878 0.00000 0.00000 -0.00077 -0.00077 2.06801 R22 2.64015 -0.00007 0.00000 0.01783 0.01785 2.65800 R23 2.05452 0.00000 0.00000 0.00043 0.00043 2.05495 R24 2.63325 -0.00027 0.00000 -0.01915 -0.01922 2.61404 R25 2.05376 0.00000 0.00000 -0.00041 -0.00041 2.05335 R26 2.66150 -0.00021 0.00000 0.01996 0.01988 2.68138 R27 2.05326 0.00000 0.00000 -0.00039 -0.00039 2.05286 R28 2.05595 0.00056 0.00000 0.00531 0.00529 2.06125 A1 1.87369 -0.00005 0.00000 -0.00181 -0.00180 1.87189 A2 2.29274 0.00002 0.00000 0.00330 0.00326 2.29600 A3 2.11676 0.00004 0.00000 -0.00150 -0.00153 2.11523 A4 1.88379 0.00002 0.00000 -0.00167 -0.00171 1.88208 A5 2.09840 0.00025 0.00000 -0.00013 -0.00088 2.09752 A6 1.70587 -0.00058 0.00000 -0.00523 -0.00536 1.70051 A7 2.20938 -0.00057 0.00000 -0.01856 -0.01895 2.19044 A8 1.82338 0.00020 0.00000 0.00380 0.00392 1.82730 A9 1.85997 -0.00001 0.00000 -0.00259 -0.00274 1.85724 A10 2.17278 -0.00020 0.00000 -0.01643 -0.01689 2.15590 A11 1.91573 0.00013 0.00000 0.00731 0.00734 1.92307 A12 2.35707 0.00032 0.00000 0.01559 0.01558 2.37265 A13 2.06782 -0.00005 0.00000 -0.01053 -0.01110 2.05672 A14 1.75266 -0.00035 0.00000 0.00118 0.00114 1.75380 A15 1.57778 -0.00020 0.00000 0.00101 0.00102 1.57879 A16 1.34953 0.00025 0.00000 0.02483 0.02493 1.37446 A17 1.87967 -0.00004 0.00000 -0.00272 -0.00267 1.87700 A18 2.27090 0.00002 0.00000 0.00328 0.00323 2.27413 A19 2.13235 0.00002 0.00000 -0.00075 -0.00080 2.13155 A20 1.91062 0.00006 0.00000 0.00481 0.00469 1.91530 A21 1.96372 -0.00016 0.00000 -0.00744 -0.00755 1.95617 A22 1.93866 -0.00001 0.00000 0.00028 0.00026 1.93891 A23 1.90953 0.00009 0.00000 0.00389 0.00396 1.91349 A24 1.92669 0.00014 0.00000 -0.00242 -0.00240 1.92429 A25 1.87051 -0.00004 0.00000 0.00620 0.00623 1.87674 A26 1.84987 -0.00002 0.00000 0.00029 0.00027 1.85014 A27 1.96395 -0.00002 0.00000 -0.00617 -0.00632 1.95763 A28 1.90849 -0.00008 0.00000 0.00223 0.00230 1.91079 A29 1.94356 0.00009 0.00000 0.00175 0.00176 1.94532 A30 1.86964 0.00010 0.00000 0.00573 0.00579 1.87544 A31 1.92791 -0.00008 0.00000 -0.00224 -0.00221 1.92570 A32 1.84483 0.00000 0.00000 -0.00070 -0.00073 1.84410 A33 1.62245 0.00012 0.00000 0.01291 0.01280 1.63525 A34 1.71501 0.00001 0.00000 0.01651 0.01664 1.73165 A35 1.74132 -0.00005 0.00000 0.00113 0.00117 1.74250 A36 1.41975 -0.00021 0.00000 0.00434 0.00442 1.42417 A37 2.14384 0.00039 0.00000 0.02529 0.02519 2.16903 A38 1.49760 -0.00015 0.00000 -0.00129 -0.00125 1.49635 A39 2.08626 0.00009 0.00000 -0.00322 -0.00347 2.08279 A40 2.04035 -0.00007 0.00000 -0.00534 -0.00544 2.03491 A41 2.07962 -0.00004 0.00000 -0.00415 -0.00434 2.07528 A42 2.06687 -0.00002 0.00000 -0.00537 -0.00542 2.06145 A43 2.09717 0.00000 0.00000 0.00294 0.00296 2.10013 A44 2.09681 0.00003 0.00000 0.00239 0.00242 2.09923 A45 2.05941 -0.00012 0.00000 -0.00941 -0.00956 2.04985 A46 2.09717 0.00006 0.00000 0.00369 0.00375 2.10091 A47 2.09660 0.00006 0.00000 0.00417 0.00424 2.10083 A48 1.70715 -0.00011 0.00000 0.00873 0.00867 1.71582 A49 1.78006 -0.00039 0.00000 0.00719 0.00730 1.78735 A50 1.51383 -0.00015 0.00000 0.00695 0.00707 1.52090 A51 2.24106 -0.00012 0.00000 0.01433 0.01425 2.25531 A52 1.43680 0.00033 0.00000 0.01646 0.01659 1.45339 A53 2.05864 0.00028 0.00000 -0.00388 -0.00414 2.05450 A54 2.02168 -0.00043 0.00000 -0.01330 -0.01358 2.00810 A55 2.05816 0.00001 0.00000 -0.00669 -0.00715 2.05101 D1 0.07208 0.00009 0.00000 0.01042 0.01043 0.08251 D2 2.79515 -0.00071 0.00000 -0.03805 -0.03828 2.75687 D3 -1.81293 0.00009 0.00000 0.00874 0.00867 -1.80425 D4 -3.07188 0.00019 0.00000 0.00018 0.00024 -3.07164 D5 -0.34881 -0.00061 0.00000 -0.04829 -0.04847 -0.39728 D6 1.32629 0.00019 0.00000 -0.00150 -0.00151 1.32478 D7 -0.15784 -0.00015 0.00000 -0.01993 -0.01999 -0.17784 D8 2.98583 -0.00024 0.00000 -0.01094 -0.01109 2.97474 D9 0.03441 0.00000 0.00000 0.00166 0.00162 0.03604 D10 2.54592 -0.00040 0.00000 -0.04603 -0.04580 2.50012 D11 -1.84885 0.00035 0.00000 -0.00160 -0.00153 -1.85038 D12 -1.84983 0.00012 0.00000 -0.00687 -0.00685 -1.85668 D13 -2.65455 0.00059 0.00000 0.04799 0.04770 -2.60685 D14 -0.14305 0.00020 0.00000 0.00030 0.00028 -0.14277 D15 1.74537 0.00095 0.00000 0.04473 0.04455 1.78992 D16 1.74438 0.00072 0.00000 0.03945 0.03923 1.78362 D17 1.83699 -0.00056 0.00000 -0.00319 -0.00335 1.83364 D18 -1.93468 -0.00095 0.00000 -0.05088 -0.05078 -1.98546 D19 -0.04627 -0.00020 0.00000 -0.00646 -0.00651 -0.05277 D20 -0.04725 -0.00043 0.00000 -0.01173 -0.01182 -0.05907 D21 3.10018 0.00005 0.00000 0.00339 0.00338 3.10355 D22 0.99851 -0.00007 0.00000 0.00173 0.00159 1.00010 D23 -1.12443 -0.00001 0.00000 0.00096 0.00087 -1.12356 D24 1.16539 0.00017 0.00000 0.00595 0.00601 1.17141 D25 -0.93627 0.00005 0.00000 0.00428 0.00422 -0.93205 D26 -3.05921 0.00011 0.00000 0.00352 0.00351 -3.05571 D27 -0.13081 -0.00008 0.00000 -0.01324 -0.01319 -0.14400 D28 3.03548 -0.00013 0.00000 -0.00398 -0.00392 3.03156 D29 -2.68706 0.00035 0.00000 0.03381 0.03376 -2.65330 D30 0.47923 0.00030 0.00000 0.04307 0.04303 0.52226 D31 1.86618 -0.00009 0.00000 -0.00562 -0.00560 1.86058 D32 -1.25072 -0.00013 0.00000 0.00364 0.00367 -1.24705 D33 2.27377 0.00017 0.00000 0.00343 0.00344 2.27721 D34 -0.84313 0.00013 0.00000 0.01270 0.01271 -0.83042 D35 -1.08260 0.00009 0.00000 0.00346 0.00337 -1.07923 D36 1.02664 0.00024 0.00000 0.00428 0.00403 1.03067 D37 -3.03689 0.00022 0.00000 0.00330 0.00336 -3.03353 D38 -0.92765 0.00037 0.00000 0.00411 0.00402 -0.92363 D39 0.17936 0.00015 0.00000 0.02102 0.02107 0.20042 D40 -2.98455 0.00019 0.00000 0.01272 0.01279 -2.97176 D41 0.02802 -0.00015 0.00000 -0.00107 -0.00109 0.02693 D42 2.10341 -0.00009 0.00000 0.00372 0.00371 2.10712 D43 -2.14750 -0.00009 0.00000 0.00525 0.00526 -2.14224 D44 2.19798 -0.00009 0.00000 -0.00962 -0.00965 2.18833 D45 -2.00981 -0.00003 0.00000 -0.00483 -0.00486 -2.01467 D46 0.02246 -0.00003 0.00000 -0.00330 -0.00330 0.01916 D47 -2.04901 -0.00006 0.00000 -0.00673 -0.00675 -2.05576 D48 0.02639 0.00000 0.00000 -0.00195 -0.00195 0.02443 D49 2.05866 0.00000 0.00000 -0.00042 -0.00040 2.05826 D50 1.23305 -0.00037 0.00000 -0.01693 -0.01691 1.21614 D51 1.65743 -0.00006 0.00000 -0.00913 -0.00919 1.64824 D52 -0.65313 0.00007 0.00000 -0.02942 -0.02938 -0.68251 D53 3.05102 0.00029 0.00000 0.01472 0.01460 3.06562 D54 -0.94350 -0.00035 0.00000 -0.00996 -0.00992 -0.95342 D55 -0.51913 -0.00005 0.00000 -0.00215 -0.00219 -0.52132 D56 -2.82968 0.00008 0.00000 -0.02244 -0.02239 -2.85207 D57 0.87447 0.00031 0.00000 0.02169 0.02160 0.89606 D58 -2.95045 -0.00038 0.00000 -0.01249 -0.01246 -2.96291 D59 -2.52608 -0.00008 0.00000 -0.00468 -0.00473 -2.53081 D60 1.44655 0.00005 0.00000 -0.02498 -0.02493 1.42162 D61 -1.13249 0.00028 0.00000 0.01916 0.01906 -1.11343 D62 -1.17247 -0.00004 0.00000 0.00266 0.00261 -1.16986 D63 -1.55186 -0.00029 0.00000 -0.00247 -0.00235 -1.55421 D64 0.59426 0.00006 0.00000 0.02889 0.02887 0.62313 D65 -2.96178 -0.00002 0.00000 -0.00459 -0.00455 -2.96634 D66 3.01275 0.00001 0.00000 -0.00019 -0.00025 3.01250 D67 2.63336 -0.00025 0.00000 -0.00532 -0.00521 2.62815 D68 -1.50370 0.00010 0.00000 0.02604 0.02601 -1.47769 D69 1.22344 0.00002 0.00000 -0.00745 -0.00741 1.21602 D70 1.01162 0.00000 0.00000 -0.00138 -0.00145 1.01017 D71 0.63222 -0.00025 0.00000 -0.00651 -0.00641 0.62581 D72 2.77835 0.00009 0.00000 0.02485 0.02481 2.80316 D73 -0.77770 0.00001 0.00000 -0.00864 -0.00862 -0.78631 D74 1.09322 0.00019 0.00000 -0.00314 -0.00323 1.08999 D75 -1.82326 0.00012 0.00000 -0.00325 -0.00332 -1.82657 D76 1.11095 0.00007 0.00000 -0.00662 -0.00656 1.10438 D77 -1.80553 0.00000 0.00000 -0.00673 -0.00666 -1.81218 D78 -0.62030 0.00003 0.00000 -0.02733 -0.02730 -0.64761 D79 2.74641 -0.00004 0.00000 -0.02744 -0.02740 2.71901 D80 2.94506 0.00012 0.00000 0.00718 0.00715 2.95220 D81 0.02859 0.00005 0.00000 0.00707 0.00705 0.03564 D82 -0.04592 -0.00001 0.00000 -0.00438 -0.00435 -0.05027 D83 -2.92718 -0.00002 0.00000 0.00164 0.00167 -2.92551 D84 2.87060 0.00005 0.00000 -0.00420 -0.00418 2.86641 D85 -0.01066 0.00005 0.00000 0.00182 0.00183 -0.00883 D86 -1.14674 0.00029 0.00000 0.02027 0.02035 -1.12639 D87 -1.21852 0.00006 0.00000 0.01481 0.01476 -1.20376 D88 0.69745 0.00002 0.00000 0.03362 0.03359 0.73104 D89 -3.01851 -0.00035 0.00000 -0.01356 -0.01352 -3.03203 D90 1.73461 0.00029 0.00000 0.01418 0.01426 1.74887 D91 1.66282 0.00006 0.00000 0.00872 0.00867 1.67149 D92 -2.70439 0.00003 0.00000 0.02753 0.02750 -2.67689 D93 -0.13716 -0.00034 0.00000 -0.01965 -0.01962 -0.15678 Item Value Threshold Converged? Maximum Force 0.004783 0.000450 NO RMS Force 0.000536 0.000300 NO Maximum Displacement 0.091897 0.001800 NO RMS Displacement 0.023745 0.001200 NO Predicted change in Energy=-3.055859D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.453760 1.179091 -0.207992 2 6 0 -0.329665 0.713962 -1.034665 3 6 0 -0.317833 -0.706267 -0.993763 4 6 0 -1.488837 -1.113601 -0.165765 5 8 0 -2.025452 0.041051 0.399492 6 1 0 0.031324 1.321876 -1.853348 7 1 0 -0.057521 -1.328133 -1.844029 8 8 0 -1.937897 -2.204361 0.061512 9 8 0 -1.887882 2.280086 0.000373 10 6 0 2.356387 -0.778380 -0.634349 11 6 0 2.409685 0.774346 -0.548380 12 6 0 1.320180 1.335469 0.343984 13 6 0 0.934663 0.621500 1.492904 14 6 0 0.900761 -0.759517 1.421299 15 6 0 1.198674 -1.357027 0.169269 16 1 0 3.375186 1.085063 -0.125016 17 1 0 2.361448 1.232158 -1.541189 18 1 0 2.300284 -1.113727 -1.675295 19 1 0 3.284222 -1.202198 -0.229491 20 1 0 0.476093 1.138001 2.331719 21 1 0 0.423045 -1.338687 2.206449 22 1 0 1.070644 -2.436814 0.083045 23 1 0 1.182291 2.413946 0.324425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470824 0.000000 3 C 2.337165 1.420867 0.000000 4 C 2.293348 2.332092 1.490890 0.000000 5 O 1.411029 2.320627 2.327146 1.393087 0.000000 6 H 2.221049 1.081718 2.230282 3.330221 3.308494 7 H 3.303373 2.213433 1.085095 2.216137 3.283414 8 O 3.428523 3.507795 2.445915 1.201278 2.272393 9 O 1.201694 2.439690 3.517338 3.421104 2.278487 10 C 4.304730 3.098744 2.699229 3.888148 4.576113 11 C 3.899473 2.782833 3.135273 4.348473 4.594195 12 C 2.832645 2.238064 2.939616 3.761431 3.587737 13 C 2.984715 2.827663 3.084676 3.411028 3.208544 14 C 3.457826 3.117185 2.705611 2.890385 3.201206 15 C 3.689122 2.841526 2.018893 2.719232 3.521734 16 H 4.830574 3.832897 4.195471 5.338024 5.525574 17 H 4.041787 2.786966 3.351971 4.713711 4.942658 18 H 4.637116 3.266112 2.735882 4.078740 4.934597 19 H 5.302780 4.168951 3.715489 4.774306 5.489438 20 H 3.190008 3.487347 3.884646 3.894623 3.345823 21 H 3.961203 3.909573 3.345178 3.055055 3.341244 22 H 4.419512 3.624573 2.466208 2.892014 3.978161 23 H 2.959240 2.650110 3.704554 4.451831 3.990725 6 7 8 9 10 6 H 0.000000 7 H 2.651513 0.000000 8 O 4.469773 2.816856 0.000000 9 O 2.835102 4.446491 4.485143 0.000000 10 C 3.361986 2.755450 4.578047 5.269812 0.000000 11 C 2.767550 3.490878 5.305293 4.586662 1.556018 12 C 2.547470 3.712174 4.819258 3.361850 2.549357 13 C 3.536093 3.990065 4.276210 3.597961 2.916534 14 C 3.976359 3.450216 3.463318 4.362883 2.518907 15 C 3.553900 2.373232 3.250794 4.773253 1.523461 16 H 3.771555 4.534533 6.251716 5.398490 2.183986 17 H 2.352651 3.535280 5.732598 4.640191 2.205595 18 H 3.333473 2.373538 4.708308 5.645048 1.095069 19 H 4.425969 3.713467 5.325367 6.239375 1.097455 20 H 4.212649 4.878876 4.706652 3.511112 4.000698 21 H 4.869702 4.078901 3.305177 4.827285 3.481650 22 H 4.354027 2.493099 3.017584 5.568560 2.217699 23 H 2.694446 4.499164 5.579736 3.090129 3.533935 11 12 13 14 15 11 C 0.000000 12 C 1.515980 0.000000 13 C 2.523072 1.406553 0.000000 14 C 2.917058 2.392799 1.383288 0.000000 15 C 2.554275 2.700893 2.395053 1.418925 0.000000 16 H 1.099079 2.122667 2.964575 3.452006 3.284450 17 H 1.094344 2.156106 3.407981 3.857034 3.313848 18 H 2.201528 3.322146 3.861790 3.416581 2.162211 19 H 2.184773 3.259768 3.436996 2.932910 2.128965 20 H 3.487979 2.168540 1.086587 2.147041 3.379864 21 H 4.000092 3.380050 2.147844 1.086329 2.179918 22 H 3.535998 3.789522 3.370383 2.152466 1.090765 23 H 2.226336 1.087432 2.153956 3.369460 3.774199 16 17 18 19 20 16 H 0.000000 17 H 1.747813 0.000000 18 H 2.897146 2.350511 0.000000 19 H 2.291452 2.915159 1.751089 0.000000 20 H 3.800406 4.308462 4.945111 4.463398 0.000000 21 H 4.474978 4.940794 4.317705 3.760155 2.480422 22 H 4.214003 4.214934 2.520781 2.553798 4.264896 23 H 2.603212 2.503507 4.206336 4.219174 2.481125 21 22 23 21 H 0.000000 22 H 2.476714 0.000000 23 H 4.266231 4.858045 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.465464 1.169445 -0.234418 2 6 0 -0.324494 0.713363 -1.042812 3 6 0 -0.305024 -0.706890 -1.005836 4 6 0 -1.487788 -1.123528 -0.199465 5 8 0 -2.040898 0.026272 0.359749 6 1 0 0.047050 1.325827 -1.853340 7 1 0 -0.026362 -1.324670 -1.853260 8 8 0 -1.934299 -2.217565 0.016819 9 8 0 -1.909597 2.267261 -0.030420 10 6 0 2.362943 -0.764497 -0.600291 11 6 0 2.405614 0.788248 -0.508902 12 6 0 1.297526 1.340327 0.366052 13 6 0 0.896359 0.620674 1.506032 14 6 0 0.871822 -0.760296 1.429839 15 6 0 1.194898 -1.352293 0.181436 16 1 0 3.361788 1.103313 -0.067950 17 1 0 2.371900 1.248753 -1.501065 18 1 0 2.326863 -1.097035 -1.643024 19 1 0 3.286097 -1.184115 -0.180630 20 1 0 0.420290 1.131971 2.338262 21 1 0 0.383983 -1.344598 2.204899 22 1 0 1.074732 -2.432545 0.089869 23 1 0 1.153659 2.418036 0.347235 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2326890 0.8725246 0.6603977 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.0342333555 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274986026. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.686851644 A.U. after 13 cycles Convg = 0.9442D-08 -V/T = 2.0093 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 -0.002980426 -0.001088369 -0.000850373 2 6 0.011353299 0.007098713 0.009511647 3 6 0.009498029 -0.009906759 0.007582724 4 6 -0.002096937 0.001660478 -0.000901727 5 8 -0.000335346 0.000209956 -0.000772169 6 1 -0.001261151 0.000240590 -0.000442335 7 1 -0.001543264 0.000729583 -0.000809600 8 8 0.000309504 0.000002502 0.000075675 9 8 0.000415169 -0.000080484 0.000035761 10 6 0.001956115 -0.000475213 0.001977812 11 6 0.002507595 0.000422448 0.001983532 12 6 -0.011075066 -0.002283218 -0.013385350 13 6 0.000872314 -0.003253338 0.003907736 14 6 0.000655039 0.003586881 0.003110597 15 6 -0.009462480 0.001577755 -0.012462745 16 1 -0.000198711 -0.000273195 0.000133367 17 1 -0.000129964 0.000060362 -0.000075167 18 1 -0.000289531 -0.000122121 -0.000051229 19 1 -0.000154671 0.000377297 0.000087119 20 1 0.000828295 0.000463718 0.000253232 21 1 0.000819546 -0.000449260 0.000151308 22 1 -0.000063439 0.001556205 0.000470701 23 1 0.000376081 -0.000054533 0.000469484 ------------------------------------------------------------------- Cartesian Forces: Max 0.013385350 RMS 0.004115126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006599433 RMS 0.001079398 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.26D-03 DEPred=-3.06D-03 R= 1.07D+00 SS= 1.41D+00 RLast= 3.47D-01 DXNew= 5.0454D-01 1.0415D+00 Trust test= 1.07D+00 RLast= 3.47D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.02139 0.00516 0.00582 0.01081 0.01293 Eigenvalues --- 0.01378 0.01723 0.01801 0.02012 0.02105 Eigenvalues --- 0.02184 0.02643 0.03064 0.03430 0.03513 Eigenvalues --- 0.04356 0.04527 0.04671 0.04741 0.06199 Eigenvalues --- 0.06726 0.07195 0.07558 0.07758 0.07821 Eigenvalues --- 0.08697 0.09138 0.09884 0.10492 0.11141 Eigenvalues --- 0.11869 0.12869 0.13213 0.14841 0.15568 Eigenvalues --- 0.15750 0.19330 0.21166 0.24307 0.24983 Eigenvalues --- 0.24995 0.27962 0.28692 0.29747 0.30343 Eigenvalues --- 0.31009 0.31921 0.33591 0.33837 0.34001 Eigenvalues --- 0.34194 0.34269 0.35137 0.35185 0.35216 Eigenvalues --- 0.35986 0.38857 0.39803 0.43208 0.45086 Eigenvalues --- 0.45679 1.03887 1.04002 RFO step: Lambda=-2.76209893D-02 EMin=-2.13940653D-02 Skip linear search -- no minimum in search direction. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.609 Iteration 1 RMS(Cart)= 0.02242106 RMS(Int)= 0.00732417 Iteration 2 RMS(Cart)= 0.01098524 RMS(Int)= 0.00051409 Iteration 3 RMS(Cart)= 0.00003364 RMS(Int)= 0.00051296 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00051296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77945 0.00093 0.00000 0.00538 0.00552 2.78497 R2 2.66646 -0.00036 0.00000 0.00216 0.00164 2.66810 R3 2.27087 -0.00022 0.00000 -0.00104 -0.00104 2.26983 R4 2.68505 0.00390 0.00000 0.05954 0.06000 2.74505 R5 2.04415 0.00131 0.00000 0.00793 0.00787 2.05202 R6 4.22933 -0.00660 0.00000 -0.30558 -0.30579 3.92354 R7 2.81737 0.00056 0.00000 0.00867 0.00887 2.82624 R8 2.05053 0.00103 0.00000 0.00863 0.00894 2.05947 R9 3.81515 -0.00511 0.00000 -0.25906 -0.25928 3.55587 R10 4.66046 -0.00298 0.00000 -0.15641 -0.15663 4.50382 R11 2.63255 0.00002 0.00000 0.00207 0.00163 2.63418 R12 2.27009 -0.00010 0.00000 -0.00136 -0.00136 2.26872 R13 4.81402 -0.00359 0.00000 -0.16240 -0.16208 4.65195 R14 4.48476 -0.00221 0.00000 -0.11721 -0.11720 4.36756 R15 2.94045 -0.00008 0.00000 -0.00694 -0.00700 2.93345 R16 2.87892 0.00002 0.00000 0.00890 0.00895 2.88787 R17 2.06938 0.00009 0.00000 -0.00018 -0.00018 2.06920 R18 2.07389 -0.00024 0.00000 -0.00087 -0.00087 2.07302 R19 2.86479 0.00021 0.00000 0.00717 0.00707 2.87186 R20 2.07696 -0.00020 0.00000 -0.00012 -0.00012 2.07684 R21 2.06801 0.00010 0.00000 -0.00046 -0.00046 2.06755 R22 2.65800 0.00293 0.00000 0.04287 0.04303 2.70102 R23 2.05495 -0.00011 0.00000 -0.00012 -0.00012 2.05483 R24 2.61404 -0.00238 0.00000 -0.03975 -0.03959 2.57445 R25 2.05335 0.00007 0.00000 -0.00013 -0.00013 2.05322 R26 2.68138 0.00311 0.00000 0.04977 0.04976 2.73114 R27 2.05286 -0.00001 0.00000 -0.00061 -0.00061 2.05225 R28 2.06125 0.00031 0.00000 0.00703 0.00722 2.06846 A1 1.87189 0.00041 0.00000 0.00304 0.00336 1.87526 A2 2.29600 -0.00049 0.00000 -0.00064 -0.00081 2.29519 A3 2.11523 0.00008 0.00000 -0.00233 -0.00250 2.11272 A4 1.88208 -0.00061 0.00000 -0.00683 -0.00709 1.87499 A5 2.09752 -0.00010 0.00000 -0.01038 -0.01324 2.08428 A6 1.70051 0.00086 0.00000 0.01703 0.01696 1.71747 A7 2.19044 -0.00033 0.00000 -0.02865 -0.03038 2.16006 A8 1.82730 0.00023 0.00000 0.00920 0.00929 1.83660 A9 1.85724 -0.00090 0.00000 -0.01144 -0.01176 1.84547 A10 2.15590 -0.00021 0.00000 -0.02928 -0.03100 2.12489 A11 1.92307 -0.00026 0.00000 0.00543 0.00532 1.92838 A12 2.37265 0.00004 0.00000 0.01925 0.01921 2.39186 A13 2.05672 -0.00019 0.00000 -0.02282 -0.02549 2.03123 A14 1.75380 0.00120 0.00000 0.02312 0.02312 1.77692 A15 1.57879 0.00112 0.00000 0.01732 0.01719 1.59598 A16 1.37446 0.00077 0.00000 0.04791 0.04855 1.42301 A17 1.87700 0.00067 0.00000 0.00457 0.00497 1.88197 A18 2.27413 -0.00055 0.00000 -0.00146 -0.00168 2.27246 A19 2.13155 -0.00012 0.00000 -0.00282 -0.00305 2.12850 A20 1.91530 0.00038 0.00000 0.00730 0.00704 1.92235 A21 1.95617 0.00010 0.00000 -0.00967 -0.01020 1.94597 A22 1.93891 -0.00004 0.00000 -0.00016 -0.00010 1.93881 A23 1.91349 -0.00004 0.00000 0.00522 0.00540 1.91889 A24 1.92429 -0.00019 0.00000 -0.00634 -0.00621 1.91808 A25 1.87674 0.00004 0.00000 0.00939 0.00954 1.88628 A26 1.85014 0.00013 0.00000 0.00272 0.00265 1.85279 A27 1.95763 -0.00001 0.00000 -0.01073 -0.01141 1.94622 A28 1.91079 0.00008 0.00000 0.00686 0.00705 1.91784 A29 1.94532 -0.00011 0.00000 -0.00121 -0.00105 1.94426 A30 1.87544 0.00005 0.00000 0.00916 0.00941 1.88484 A31 1.92570 -0.00009 0.00000 -0.00440 -0.00427 1.92143 A32 1.84410 0.00009 0.00000 0.00168 0.00157 1.84567 A33 1.63525 0.00082 0.00000 0.03249 0.03276 1.66801 A34 1.73165 0.00075 0.00000 0.03548 0.03610 1.76775 A35 1.74250 -0.00003 0.00000 0.00508 0.00500 1.74750 A36 1.42417 0.00061 0.00000 0.02126 0.02158 1.44575 A37 2.16903 0.00137 0.00000 0.05134 0.05151 2.22054 A38 1.49635 -0.00037 0.00000 -0.00211 -0.00203 1.49432 A39 2.08279 -0.00076 0.00000 -0.01827 -0.01996 2.06283 A40 2.03491 0.00024 0.00000 -0.00632 -0.00704 2.02787 A41 2.07528 -0.00016 0.00000 -0.00827 -0.00907 2.06622 A42 2.06145 -0.00028 0.00000 -0.01395 -0.01442 2.04703 A43 2.10013 -0.00022 0.00000 0.00215 0.00238 2.10251 A44 2.09923 0.00048 0.00000 0.01115 0.01139 2.11062 A45 2.04985 0.00020 0.00000 -0.01090 -0.01152 2.03833 A46 2.10091 0.00015 0.00000 0.00870 0.00901 2.10992 A47 2.10083 -0.00035 0.00000 0.00190 0.00221 2.10304 A48 1.71582 0.00077 0.00000 0.02779 0.02807 1.74389 A49 1.78735 0.00028 0.00000 0.02167 0.02217 1.80952 A50 1.52090 0.00077 0.00000 0.02357 0.02406 1.54496 A51 2.25531 0.00074 0.00000 0.03419 0.03406 2.28937 A52 1.45339 0.00050 0.00000 0.03040 0.03096 1.48435 A53 2.05450 -0.00099 0.00000 -0.02348 -0.02486 2.02963 A54 2.00810 0.00015 0.00000 -0.01691 -0.01870 1.98940 A55 2.05101 -0.00030 0.00000 -0.01564 -0.01742 2.03359 D1 0.08251 0.00024 0.00000 0.01091 0.01092 0.09343 D2 2.75687 -0.00185 0.00000 -0.08457 -0.08463 2.67224 D3 -1.80425 -0.00019 0.00000 -0.00384 -0.00379 -1.80805 D4 -3.07164 0.00053 0.00000 0.01772 0.01773 -3.05390 D5 -0.39728 -0.00156 0.00000 -0.07776 -0.07782 -0.47510 D6 1.32478 0.00010 0.00000 0.00296 0.00302 1.32780 D7 -0.17784 -0.00031 0.00000 -0.01720 -0.01718 -0.19501 D8 2.97474 -0.00056 0.00000 -0.02316 -0.02314 2.95160 D9 0.03604 -0.00015 0.00000 -0.00241 -0.00255 0.03349 D10 2.50012 -0.00203 0.00000 -0.09680 -0.09601 2.40411 D11 -1.85038 -0.00099 0.00000 -0.02579 -0.02567 -1.87604 D12 -1.85668 -0.00089 0.00000 -0.02882 -0.02867 -1.88535 D13 -2.60685 0.00201 0.00000 0.09283 0.09194 -2.51491 D14 -0.14277 0.00013 0.00000 -0.00157 -0.00152 -0.14429 D15 1.78992 0.00117 0.00000 0.06945 0.06883 1.85874 D16 1.78362 0.00128 0.00000 0.06642 0.06583 1.84944 D17 1.83364 0.00068 0.00000 0.01767 0.01736 1.85100 D18 -1.98546 -0.00120 0.00000 -0.07673 -0.07610 -2.06156 D19 -0.05277 -0.00016 0.00000 -0.00571 -0.00576 -0.05853 D20 -0.05907 -0.00005 0.00000 -0.00874 -0.00876 -0.06783 D21 3.10355 -0.00061 0.00000 0.00012 0.00029 3.10384 D22 1.00010 -0.00014 0.00000 0.00548 0.00533 1.00543 D23 -1.12356 -0.00018 0.00000 0.00194 0.00187 -1.12169 D24 1.17141 -0.00030 0.00000 -0.00044 -0.00022 1.17119 D25 -0.93205 0.00017 0.00000 0.00492 0.00482 -0.92723 D26 -3.05571 0.00013 0.00000 0.00137 0.00136 -3.05435 D27 -0.14400 -0.00001 0.00000 -0.00723 -0.00702 -0.15102 D28 3.03156 -0.00025 0.00000 -0.01700 -0.01669 3.01488 D29 -2.65330 0.00174 0.00000 0.08410 0.08344 -2.56986 D30 0.52226 0.00149 0.00000 0.07434 0.07378 0.59604 D31 1.86058 -0.00011 0.00000 0.00432 0.00417 1.86475 D32 -1.24705 -0.00035 0.00000 -0.00545 -0.00549 -1.25254 D33 2.27721 0.00024 0.00000 0.01784 0.01784 2.29505 D34 -0.83042 -0.00001 0.00000 0.00807 0.00817 -0.82224 D35 -1.07923 0.00043 0.00000 0.00617 0.00614 -1.07309 D36 1.03067 -0.00028 0.00000 -0.00281 -0.00323 1.02744 D37 -3.03353 0.00096 0.00000 0.00621 0.00639 -3.02714 D38 -0.92363 0.00025 0.00000 -0.00277 -0.00298 -0.92661 D39 0.20042 0.00029 0.00000 0.01643 0.01633 0.21675 D40 -2.97176 0.00051 0.00000 0.02524 0.02504 -2.94672 D41 0.02693 -0.00005 0.00000 -0.00198 -0.00201 0.02492 D42 2.10712 0.00006 0.00000 0.00725 0.00716 2.11428 D43 -2.14224 0.00016 0.00000 0.01281 0.01283 -2.12941 D44 2.18833 -0.00025 0.00000 -0.01750 -0.01755 2.17078 D45 -2.01467 -0.00014 0.00000 -0.00827 -0.00838 -2.02305 D46 0.01916 -0.00004 0.00000 -0.00271 -0.00271 0.01646 D47 -2.05576 -0.00014 0.00000 -0.01106 -0.01102 -2.06678 D48 0.02443 -0.00003 0.00000 -0.00183 -0.00185 0.02258 D49 2.05826 0.00007 0.00000 0.00374 0.00382 2.06208 D50 1.21614 -0.00056 0.00000 -0.02693 -0.02678 1.18936 D51 1.64824 -0.00003 0.00000 -0.01424 -0.01454 1.63369 D52 -0.68251 -0.00102 0.00000 -0.06143 -0.06090 -0.74341 D53 3.06562 0.00088 0.00000 0.03293 0.03265 3.09827 D54 -0.95342 -0.00044 0.00000 -0.01501 -0.01488 -0.96830 D55 -0.52132 0.00009 0.00000 -0.00233 -0.00265 -0.52397 D56 -2.85207 -0.00090 0.00000 -0.04951 -0.04900 -2.90107 D57 0.89606 0.00100 0.00000 0.04484 0.04454 0.94061 D58 -2.96291 -0.00052 0.00000 -0.02015 -0.02006 -2.98297 D59 -2.53081 0.00001 0.00000 -0.00747 -0.00783 -2.53864 D60 1.42162 -0.00099 0.00000 -0.05465 -0.05418 1.36744 D61 -1.11343 0.00092 0.00000 0.03971 0.03936 -1.07407 D62 -1.16986 0.00020 0.00000 0.01300 0.01285 -1.15700 D63 -1.55421 -0.00038 0.00000 0.00154 0.00174 -1.55247 D64 0.62313 0.00141 0.00000 0.06994 0.06960 0.69273 D65 -2.96634 -0.00023 0.00000 -0.00878 -0.00876 -2.97509 D66 3.01250 0.00008 0.00000 0.00497 0.00492 3.01742 D67 2.62815 -0.00050 0.00000 -0.00649 -0.00619 2.62196 D68 -1.47769 0.00129 0.00000 0.06191 0.06167 -1.41602 D69 1.21602 -0.00035 0.00000 -0.01681 -0.01669 1.19933 D70 1.01017 -0.00001 0.00000 0.00020 0.00008 1.01024 D71 0.62581 -0.00059 0.00000 -0.01126 -0.01104 0.61477 D72 2.80316 0.00120 0.00000 0.05714 0.05682 2.85998 D73 -0.78631 -0.00044 0.00000 -0.02159 -0.02153 -0.80785 D74 1.08999 -0.00018 0.00000 -0.01671 -0.01673 1.07326 D75 -1.82657 -0.00018 0.00000 -0.01491 -0.01498 -1.84155 D76 1.10438 -0.00019 0.00000 -0.02049 -0.02055 1.08383 D77 -1.81218 -0.00019 0.00000 -0.01869 -0.01880 -1.83099 D78 -0.64761 -0.00139 0.00000 -0.07138 -0.07097 -0.71857 D79 2.71901 -0.00139 0.00000 -0.06958 -0.06922 2.64980 D80 2.95220 0.00019 0.00000 0.00875 0.00870 2.96090 D81 0.03564 0.00019 0.00000 0.01055 0.01044 0.04609 D82 -0.05027 0.00005 0.00000 0.00067 0.00066 -0.04962 D83 -2.92551 0.00008 0.00000 0.00170 0.00169 -2.92382 D84 2.86641 -0.00004 0.00000 -0.00233 -0.00233 2.86409 D85 -0.00883 -0.00002 0.00000 -0.00131 -0.00129 -0.01012 D86 -1.12639 0.00047 0.00000 0.02896 0.02895 -1.09744 D87 -1.20376 0.00039 0.00000 0.02500 0.02517 -1.17859 D88 0.73104 0.00117 0.00000 0.06637 0.06587 0.79691 D89 -3.03203 -0.00063 0.00000 -0.03086 -0.03062 -3.06265 D90 1.74887 0.00052 0.00000 0.02902 0.02902 1.77789 D91 1.67149 0.00045 0.00000 0.02506 0.02524 1.69673 D92 -2.67689 0.00123 0.00000 0.06643 0.06594 -2.61095 D93 -0.15678 -0.00057 0.00000 -0.03080 -0.03055 -0.18732 Item Value Threshold Converged? Maximum Force 0.006599 0.000450 NO RMS Force 0.001079 0.000300 NO Maximum Displacement 0.125779 0.001800 NO RMS Displacement 0.029173 0.001200 NO Predicted change in Energy=-1.197702D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.411397 1.188271 -0.185676 2 6 0 -0.263106 0.731660 -0.988704 3 6 0 -0.256260 -0.720473 -0.951719 4 6 0 -1.455071 -1.111435 -0.147502 5 8 0 -1.989821 0.047652 0.412550 6 1 0 0.051945 1.314917 -1.848758 7 1 0 -0.055318 -1.315837 -1.842157 8 8 0 -1.930242 -2.194477 0.058814 9 8 0 -1.862458 2.284763 0.006652 10 6 0 2.345015 -0.777836 -0.640671 11 6 0 2.391054 0.771515 -0.556611 12 6 0 1.258334 1.317154 0.297076 13 6 0 0.907413 0.607480 1.487108 14 6 0 0.882313 -0.752903 1.418570 15 6 0 1.152385 -1.345164 0.128197 16 1 0 3.340684 1.093392 -0.106689 17 1 0 2.364564 1.226214 -1.551398 18 1 0 2.311688 -1.115039 -1.681899 19 1 0 3.260415 -1.203248 -0.211179 20 1 0 0.472617 1.132124 2.333408 21 1 0 0.435289 -1.343029 2.213132 22 1 0 1.056075 -2.433380 0.060184 23 1 0 1.119922 2.395518 0.278462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473743 0.000000 3 C 2.358912 1.452620 0.000000 4 C 2.300437 2.350617 1.495581 0.000000 5 O 1.411899 2.326569 2.335910 1.393950 0.000000 6 H 2.218840 1.085881 2.245547 3.324537 3.299739 7 H 3.294455 2.227960 1.089824 2.207475 3.268808 8 O 3.431029 3.526885 2.448690 1.200556 2.270644 9 O 1.201141 2.441472 3.539744 3.424016 2.277200 10 C 4.264180 3.033480 2.620433 3.846447 4.536684 11 C 3.843164 2.689397 3.064377 4.301807 4.544811 12 C 2.716086 2.076249 2.829383 3.668550 3.489338 13 C 2.917602 2.741382 3.010892 3.347827 3.140389 14 C 3.406298 3.051373 2.629766 2.836281 3.146762 15 C 3.617981 2.750324 1.881685 2.632388 3.448804 16 H 4.753684 3.727747 4.116089 5.278465 5.456873 17 H 4.015534 2.732372 3.319326 4.693095 4.920037 18 H 4.626584 3.243514 2.698741 4.067292 4.923570 19 H 5.248413 4.094339 3.626083 4.716810 5.433117 20 H 3.146180 3.426089 3.841280 3.860628 3.305961 21 H 3.946139 3.878639 3.298802 3.033099 3.325244 22 H 4.389216 3.585789 2.383321 2.845440 3.944257 23 H 2.842613 2.507369 3.621688 4.371585 3.898840 6 7 8 9 10 6 H 0.000000 7 H 2.632948 0.000000 8 O 4.459119 2.810879 0.000000 9 O 2.836914 4.432625 4.480057 0.000000 10 C 3.331254 2.737628 4.557847 5.244174 0.000000 11 C 2.726969 3.463293 5.277258 4.549675 1.552312 12 C 2.461703 3.637945 4.749246 3.280236 2.539534 13 C 3.515721 3.963585 4.235950 3.560507 2.917747 14 C 3.954848 3.439242 3.440572 4.330669 2.525984 15 C 3.492184 2.311212 3.198239 4.720214 1.528197 16 H 3.728227 4.510994 6.214510 5.338997 2.185862 17 H 2.333345 3.521703 5.721824 4.627716 2.201369 18 H 3.322494 2.380907 4.710545 5.642105 1.094976 19 H 4.395122 3.696871 5.291347 6.201411 1.096995 20 H 4.207243 4.868940 4.691885 3.492127 3.999871 21 H 4.869351 4.084948 3.310859 4.827947 3.480041 22 H 4.324588 2.470424 2.995858 5.548114 2.212100 23 H 2.614065 4.433100 5.515415 2.996787 3.523611 11 12 13 14 15 11 C 0.000000 12 C 1.519723 0.000000 13 C 2.530787 1.429321 0.000000 14 C 2.915731 2.384173 1.362340 0.000000 15 C 2.546290 2.669772 2.391541 1.445259 0.000000 16 H 1.099014 2.132903 2.949086 3.432027 3.284872 17 H 1.094100 2.156124 3.426169 3.864542 3.301879 18 H 2.198103 3.307788 3.870616 3.433244 2.161803 19 H 2.185132 3.258693 3.420458 2.917921 2.139885 20 H 3.487499 2.190487 1.086519 2.134972 3.385556 21 H 3.995971 3.380126 2.134127 1.086005 2.204809 22 H 3.526181 3.763447 3.362297 2.167812 1.094584 23 H 2.224974 1.087370 2.168655 3.356913 3.743840 16 17 18 19 20 16 H 0.000000 17 H 1.748609 0.000000 18 H 2.901257 2.345484 0.000000 19 H 2.300417 2.915652 1.752394 0.000000 20 H 3.765817 4.322040 4.955262 4.438547 0.000000 21 H 4.445114 4.949222 4.329448 3.725340 2.478355 22 H 4.205402 4.207371 2.519809 2.538893 4.268581 23 H 2.603009 2.502956 4.193726 4.215754 2.497594 21 22 23 21 H 0.000000 22 H 2.491872 0.000000 23 H 4.264787 4.834251 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.432391 1.169514 -0.236949 2 6 0 -0.252194 0.729007 -1.001807 3 6 0 -0.229981 -0.723086 -0.969575 4 6 0 -1.450996 -1.130668 -0.208155 5 8 0 -2.017800 0.020143 0.337249 6 1 0 0.085338 1.319068 -1.848588 7 1 0 0.008056 -1.312738 -1.854654 8 8 0 -1.920497 -2.219804 -0.021909 9 8 0 -1.902288 2.260084 -0.056406 10 6 0 2.359642 -0.752152 -0.569977 11 6 0 2.385033 0.797290 -0.479094 12 6 0 1.217647 1.326803 0.337230 13 6 0 0.834448 0.608670 1.512135 14 6 0 0.827288 -0.751640 1.438128 15 6 0 1.148032 -1.335883 0.155725 16 1 0 3.314996 1.128192 0.004128 17 1 0 2.387319 1.255446 -1.472645 18 1 0 2.365754 -1.085742 -1.612883 19 1 0 3.264657 -1.168796 -0.110898 20 1 0 0.365027 1.125125 2.344866 21 1 0 0.360184 -1.349816 2.214920 22 1 0 1.066573 -2.424853 0.080738 23 1 0 1.067607 2.403592 0.317582 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2445864 0.8985401 0.6736789 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.2483125926 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274985880. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.698904882 A.U. after 14 cycles Convg = 0.4125D-08 -V/T = 2.0093 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 -0.009076544 -0.002773481 -0.004411065 2 6 0.023618685 0.012926579 0.019191591 3 6 0.019824452 -0.018267083 0.015604653 4 6 -0.006651477 0.002968637 -0.004050993 5 8 0.000304243 0.000743075 -0.001560953 6 1 -0.003950456 -0.001192668 0.000242262 7 1 -0.004147382 0.002997862 -0.000500234 8 8 0.001520783 -0.000065559 0.001086252 9 8 0.002019052 -0.000205577 0.000959801 10 6 0.004877575 -0.002125850 0.003836252 11 6 0.005755715 0.001905953 0.003998584 12 6 -0.022492508 -0.004966339 -0.027457622 13 6 0.001088848 -0.002454843 0.006867670 14 6 0.000715656 0.001797744 0.004941322 15 6 -0.019094020 0.005200852 -0.022955624 16 1 -0.000116734 -0.000777739 0.000185590 17 1 -0.000197299 0.000324631 -0.000094226 18 1 -0.000347835 -0.000211813 -0.000156851 19 1 0.000061586 0.000608115 0.000078258 20 1 0.002419664 0.000778310 0.000876030 21 1 0.002159989 -0.001095509 0.000705173 22 1 0.000003641 0.003477291 0.000974436 23 1 0.001704367 0.000407412 0.001639697 ------------------------------------------------------------------- Cartesian Forces: Max 0.027457622 RMS 0.008264443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011876203 RMS 0.002056096 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.21D-02 DEPred=-1.20D-02 R= 1.01D+00 SS= 1.41D+00 RLast= 6.10D-01 DXNew= 8.4853D-01 1.8289D+00 Trust test= 1.01D+00 RLast= 6.10D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.02119 0.00549 0.00586 0.01077 0.01294 Eigenvalues --- 0.01394 0.01756 0.01831 0.02100 0.02120 Eigenvalues --- 0.02183 0.02660 0.03199 0.03490 0.03708 Eigenvalues --- 0.04388 0.04606 0.04752 0.04771 0.06058 Eigenvalues --- 0.06905 0.07125 0.07494 0.07653 0.07698 Eigenvalues --- 0.08538 0.08813 0.09305 0.10317 0.10557 Eigenvalues --- 0.11226 0.12668 0.13025 0.14717 0.15529 Eigenvalues --- 0.15658 0.19177 0.21259 0.24263 0.24979 Eigenvalues --- 0.24999 0.27708 0.28260 0.29178 0.30185 Eigenvalues --- 0.30451 0.31897 0.33508 0.33837 0.34000 Eigenvalues --- 0.34194 0.34269 0.35136 0.35185 0.35215 Eigenvalues --- 0.35777 0.38802 0.39513 0.43202 0.45091 Eigenvalues --- 0.45686 1.03883 1.04001 RFO step: Lambda=-3.88037093D-02 EMin=-2.11938269D-02 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.03746745 RMS(Int)= 0.02362025 Iteration 2 RMS(Cart)= 0.03237499 RMS(Int)= 0.00173350 Iteration 3 RMS(Cart)= 0.00065956 RMS(Int)= 0.00165066 Iteration 4 RMS(Cart)= 0.00000052 RMS(Int)= 0.00165066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78497 0.00205 0.00000 0.01966 0.02028 2.80525 R2 2.66810 -0.00127 0.00000 -0.00590 -0.00761 2.66049 R3 2.26983 -0.00079 0.00000 -0.00333 -0.00333 2.26649 R4 2.74505 0.00601 0.00000 0.10804 0.10904 2.85409 R5 2.05202 0.00133 0.00000 0.01545 0.01493 2.06695 R6 3.92354 -0.01188 0.00000 -0.48958 -0.49085 3.43270 R7 2.82624 0.00159 0.00000 0.02168 0.02215 2.84839 R8 2.05947 0.00076 0.00000 0.01457 0.01548 2.07495 R9 3.55587 -0.00928 0.00000 -0.39052 -0.39098 3.16489 R10 4.50382 -0.00562 0.00000 -0.23347 -0.23452 4.26931 R11 2.63418 -0.00025 0.00000 -0.00063 -0.00231 2.63187 R12 2.26872 -0.00036 0.00000 -0.00277 -0.00277 2.26596 R13 4.65195 -0.00696 0.00000 -0.27251 -0.27119 4.38076 R14 4.36756 -0.00434 0.00000 -0.17682 -0.17689 4.19067 R15 2.93345 0.00028 0.00000 -0.00949 -0.00948 2.92396 R16 2.88787 0.00127 0.00000 0.01953 0.01962 2.90749 R17 2.06920 0.00022 0.00000 0.00098 0.00098 2.07019 R18 2.07302 -0.00015 0.00000 -0.00137 -0.00137 2.07165 R19 2.87186 0.00122 0.00000 0.01792 0.01784 2.88970 R20 2.07684 -0.00025 0.00000 -0.00130 -0.00130 2.07554 R21 2.06755 0.00022 0.00000 0.00062 0.00062 2.06817 R22 2.70102 0.00551 0.00000 0.08445 0.08506 2.78609 R23 2.05483 0.00016 0.00000 0.00122 0.00122 2.05605 R24 2.57445 -0.00152 0.00000 -0.05474 -0.05371 2.52074 R25 2.05322 0.00009 0.00000 0.00028 0.00028 2.05351 R26 2.73114 0.00433 0.00000 0.08561 0.08588 2.81702 R27 2.05225 0.00022 0.00000 0.00068 0.00068 2.05293 R28 2.06846 0.00022 0.00000 0.01108 0.01202 2.08048 A1 1.87526 0.00090 0.00000 0.01147 0.01254 1.88779 A2 2.29519 -0.00136 0.00000 -0.01194 -0.01254 2.28265 A3 2.11272 0.00046 0.00000 0.00039 -0.00024 2.11248 A4 1.87499 -0.00125 0.00000 -0.01854 -0.01980 1.85519 A5 2.08428 -0.00080 0.00000 -0.03308 -0.04237 2.04191 A6 1.71747 0.00256 0.00000 0.05697 0.05707 1.77454 A7 2.16006 -0.00077 0.00000 -0.05058 -0.05657 2.10349 A8 1.83660 0.00049 0.00000 0.01895 0.01863 1.85522 A9 1.84547 -0.00149 0.00000 -0.02295 -0.02335 1.82213 A10 2.12489 -0.00084 0.00000 -0.04990 -0.05461 2.07028 A11 1.92838 -0.00025 0.00000 0.00159 0.00094 1.92932 A12 2.39186 0.00024 0.00000 0.02213 0.02176 2.41362 A13 2.03123 -0.00109 0.00000 -0.05010 -0.05785 1.97338 A14 1.77692 0.00276 0.00000 0.06070 0.06073 1.83765 A15 1.59598 0.00237 0.00000 0.04578 0.04500 1.64098 A16 1.42301 0.00167 0.00000 0.07678 0.07939 1.50239 A17 1.88197 0.00103 0.00000 0.01272 0.01361 1.89558 A18 2.27246 -0.00110 0.00000 -0.00972 -0.01016 2.26230 A19 2.12850 0.00007 0.00000 -0.00309 -0.00357 2.12493 A20 1.92235 0.00059 0.00000 0.00854 0.00757 1.92991 A21 1.94597 -0.00006 0.00000 -0.01687 -0.01860 1.92737 A22 1.93881 -0.00035 0.00000 -0.00468 -0.00434 1.93447 A23 1.91889 0.00025 0.00000 0.01162 0.01214 1.93103 A24 1.91808 -0.00014 0.00000 -0.00687 -0.00642 1.91167 A25 1.88628 0.00021 0.00000 0.01599 0.01641 1.90270 A26 1.85279 0.00011 0.00000 0.00249 0.00224 1.85504 A27 1.94622 -0.00026 0.00000 -0.01864 -0.02058 1.92564 A28 1.91784 0.00016 0.00000 0.01060 0.01101 1.92884 A29 1.94426 -0.00015 0.00000 -0.00317 -0.00262 1.94164 A30 1.88484 0.00045 0.00000 0.01878 0.01958 1.90442 A31 1.92143 -0.00026 0.00000 -0.00799 -0.00777 1.91365 A32 1.84567 0.00010 0.00000 0.00249 0.00222 1.84789 A33 1.66801 0.00198 0.00000 0.06583 0.06741 1.73541 A34 1.76775 0.00137 0.00000 0.05849 0.06044 1.82819 A35 1.74750 0.00036 0.00000 0.01471 0.01429 1.76178 A36 1.44575 0.00167 0.00000 0.04813 0.04901 1.49476 A37 2.22054 0.00230 0.00000 0.08502 0.08581 2.30635 A38 1.49432 -0.00023 0.00000 0.00051 0.00108 1.49540 A39 2.06283 -0.00161 0.00000 -0.04237 -0.04787 2.01496 A40 2.02787 0.00007 0.00000 -0.01436 -0.01746 2.01041 A41 2.06622 -0.00041 0.00000 -0.01634 -0.01927 2.04694 A42 2.04703 -0.00069 0.00000 -0.02480 -0.02626 2.02077 A43 2.10251 -0.00006 0.00000 0.00400 0.00468 2.10719 A44 2.11062 0.00077 0.00000 0.02144 0.02227 2.13289 A45 2.03833 -0.00039 0.00000 -0.02213 -0.02385 2.01448 A46 2.10992 0.00061 0.00000 0.01944 0.02034 2.13026 A47 2.10304 -0.00018 0.00000 0.00415 0.00501 2.10805 A48 1.74389 0.00165 0.00000 0.05487 0.05620 1.80010 A49 1.80952 0.00095 0.00000 0.03505 0.03671 1.84623 A50 1.54496 0.00157 0.00000 0.04710 0.04829 1.59325 A51 2.28937 0.00149 0.00000 0.05231 0.05224 2.34161 A52 1.48435 0.00118 0.00000 0.05178 0.05382 1.53818 A53 2.02963 -0.00147 0.00000 -0.04402 -0.04842 1.98121 A54 1.98940 -0.00020 0.00000 -0.02959 -0.03493 1.95447 A55 2.03359 -0.00121 0.00000 -0.03565 -0.04002 1.99357 D1 0.09343 0.00080 0.00000 0.03157 0.03117 0.12460 D2 2.67224 -0.00379 0.00000 -0.14112 -0.13975 2.53249 D3 -1.80805 -0.00038 0.00000 -0.00582 -0.00526 -1.81331 D4 -3.05390 0.00055 0.00000 0.01255 0.01188 -3.04202 D5 -0.47510 -0.00404 0.00000 -0.16014 -0.15904 -0.63414 D6 1.32780 -0.00063 0.00000 -0.02484 -0.02455 1.30325 D7 -0.19501 -0.00115 0.00000 -0.04376 -0.04337 -0.23839 D8 2.95160 -0.00093 0.00000 -0.02707 -0.02627 2.92533 D9 0.03349 -0.00032 0.00000 -0.01123 -0.01132 0.02217 D10 2.40411 -0.00466 0.00000 -0.16891 -0.16651 2.23759 D11 -1.87604 -0.00265 0.00000 -0.07041 -0.06991 -1.94595 D12 -1.88535 -0.00248 0.00000 -0.07216 -0.07142 -1.95676 D13 -2.51491 0.00454 0.00000 0.16311 0.16065 -2.35426 D14 -0.14429 0.00020 0.00000 0.00542 0.00545 -0.13884 D15 1.85874 0.00222 0.00000 0.10393 0.10206 1.96080 D16 1.84944 0.00239 0.00000 0.10218 0.10055 1.94999 D17 1.85100 0.00226 0.00000 0.05267 0.05199 1.90300 D18 -2.06156 -0.00208 0.00000 -0.10502 -0.10320 -2.16476 D19 -0.05853 -0.00007 0.00000 -0.00652 -0.00659 -0.06512 D20 -0.06783 0.00010 0.00000 -0.00826 -0.00810 -0.07593 D21 3.10384 -0.00097 0.00000 -0.00278 -0.00185 3.10199 D22 1.00543 -0.00018 0.00000 0.00917 0.00890 1.01432 D23 -1.12169 -0.00032 0.00000 0.00205 0.00232 -1.11937 D24 1.17119 -0.00065 0.00000 -0.00768 -0.00708 1.16411 D25 -0.92723 0.00014 0.00000 0.00426 0.00367 -0.92356 D26 -3.05435 0.00000 0.00000 -0.00285 -0.00291 -3.05726 D27 -0.15102 -0.00029 0.00000 -0.01366 -0.01290 -0.16392 D28 3.01488 -0.00027 0.00000 -0.00908 -0.00790 3.00698 D29 -2.56986 0.00363 0.00000 0.13481 0.13173 -2.43813 D30 0.59604 0.00365 0.00000 0.13938 0.13673 0.73277 D31 1.86475 0.00002 0.00000 0.00470 0.00415 1.86890 D32 -1.25254 0.00004 0.00000 0.00927 0.00915 -1.24339 D33 2.29505 0.00053 0.00000 0.02367 0.02377 2.31881 D34 -0.82224 0.00055 0.00000 0.02825 0.02877 -0.79348 D35 -1.07309 0.00061 0.00000 0.01143 0.01188 -1.06121 D36 1.02744 -0.00002 0.00000 -0.00316 -0.00378 1.02366 D37 -3.02714 0.00105 0.00000 0.00723 0.00775 -3.01939 D38 -0.92661 0.00042 0.00000 -0.00736 -0.00790 -0.93452 D39 0.21675 0.00105 0.00000 0.03800 0.03725 0.25400 D40 -2.94672 0.00101 0.00000 0.03375 0.03258 -2.91413 D41 0.02492 -0.00019 0.00000 -0.00574 -0.00603 0.01889 D42 2.11428 0.00031 0.00000 0.01281 0.01236 2.12664 D43 -2.12941 0.00044 0.00000 0.02056 0.02039 -2.10902 D44 2.17078 -0.00067 0.00000 -0.03003 -0.03016 2.14062 D45 -2.02305 -0.00017 0.00000 -0.01148 -0.01177 -2.03482 D46 0.01646 -0.00004 0.00000 -0.00373 -0.00374 0.01272 D47 -2.06678 -0.00059 0.00000 -0.02260 -0.02249 -2.08927 D48 0.02258 -0.00009 0.00000 -0.00405 -0.00410 0.01848 D49 2.06208 0.00005 0.00000 0.00370 0.00393 2.06601 D50 1.18936 -0.00121 0.00000 -0.04637 -0.04570 1.14367 D51 1.63369 -0.00058 0.00000 -0.02897 -0.02974 1.60396 D52 -0.74341 -0.00276 0.00000 -0.10376 -0.10194 -0.84534 D53 3.09827 0.00143 0.00000 0.05121 0.05037 -3.13455 D54 -0.96830 -0.00062 0.00000 -0.02372 -0.02321 -0.99151 D55 -0.52397 0.00001 0.00000 -0.00632 -0.00725 -0.53122 D56 -2.90107 -0.00218 0.00000 -0.08111 -0.07944 -2.98052 D57 0.94061 0.00202 0.00000 0.07386 0.07286 1.01347 D58 -2.98297 -0.00080 0.00000 -0.03190 -0.03156 -3.01454 D59 -2.53864 -0.00017 0.00000 -0.01450 -0.01561 -2.55425 D60 1.36744 -0.00235 0.00000 -0.08929 -0.08780 1.27964 D61 -1.07407 0.00185 0.00000 0.06567 0.06450 -1.00957 D62 -1.15700 0.00073 0.00000 0.02437 0.02386 -1.13315 D63 -1.55247 -0.00016 0.00000 0.00416 0.00469 -1.54778 D64 0.69273 0.00307 0.00000 0.12012 0.11836 0.81110 D65 -2.97509 -0.00076 0.00000 -0.02414 -0.02389 -2.99898 D66 3.01742 0.00040 0.00000 0.01043 0.01033 3.02775 D67 2.62196 -0.00049 0.00000 -0.00978 -0.00884 2.61312 D68 -1.41602 0.00274 0.00000 0.10618 0.10483 -1.31119 D69 1.19933 -0.00109 0.00000 -0.03808 -0.03742 1.16192 D70 1.01024 0.00017 0.00000 0.00126 0.00097 1.01121 D71 0.61477 -0.00073 0.00000 -0.01894 -0.01820 0.59657 D72 2.85998 0.00251 0.00000 0.09702 0.09547 2.95545 D73 -0.80785 -0.00132 0.00000 -0.04724 -0.04678 -0.85463 D74 1.07326 -0.00050 0.00000 -0.02471 -0.02426 1.04900 D75 -1.84155 -0.00070 0.00000 -0.03057 -0.03038 -1.87194 D76 1.08383 -0.00048 0.00000 -0.02985 -0.03033 1.05350 D77 -1.83099 -0.00068 0.00000 -0.03571 -0.03645 -1.86743 D78 -0.71857 -0.00312 0.00000 -0.12339 -0.12150 -0.84008 D79 2.64980 -0.00333 0.00000 -0.12925 -0.12762 2.52217 D80 2.96090 0.00065 0.00000 0.02371 0.02353 2.98444 D81 0.04609 0.00045 0.00000 0.01785 0.01742 0.06350 D82 -0.04962 0.00013 0.00000 0.00521 0.00536 -0.04426 D83 -2.92382 -0.00002 0.00000 -0.00116 -0.00128 -2.92510 D84 2.86409 0.00022 0.00000 0.00866 0.00903 2.87312 D85 -0.01012 0.00007 0.00000 0.00229 0.00240 -0.00773 D86 -1.09744 0.00087 0.00000 0.04173 0.04087 -1.05656 D87 -1.17859 0.00062 0.00000 0.03730 0.03809 -1.14050 D88 0.79691 0.00280 0.00000 0.10971 0.10773 0.90464 D89 -3.06265 -0.00110 0.00000 -0.04693 -0.04616 -3.10880 D90 1.77789 0.00115 0.00000 0.05058 0.04999 1.82787 D91 1.69673 0.00089 0.00000 0.04615 0.04720 1.74394 D92 -2.61095 0.00307 0.00000 0.11856 0.11684 -2.49411 D93 -0.18732 -0.00083 0.00000 -0.03808 -0.03704 -0.22436 Item Value Threshold Converged? Maximum Force 0.011876 0.000450 NO RMS Force 0.002056 0.000300 NO Maximum Displacement 0.184590 0.001800 NO RMS Displacement 0.043043 0.001200 NO Predicted change in Energy=-3.661219D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.374707 1.196082 -0.162570 2 6 0 -0.165425 0.763343 -0.906905 3 6 0 -0.170811 -0.746778 -0.882842 4 6 0 -1.429501 -1.105278 -0.135083 5 8 0 -1.965576 0.056340 0.415329 6 1 0 0.070003 1.303377 -1.828479 7 1 0 -0.065408 -1.288273 -1.832217 8 8 0 -1.938157 -2.177579 0.035977 9 8 0 -1.841996 2.287726 0.006131 10 6 0 2.336393 -0.777891 -0.645162 11 6 0 2.370832 0.767023 -0.566595 12 6 0 1.163708 1.286281 0.215427 13 6 0 0.881522 0.587525 1.482618 14 6 0 0.869067 -0.744872 1.420147 15 6 0 1.084660 -1.323922 0.063527 16 1 0 3.291785 1.106940 -0.074023 17 1 0 2.382600 1.214777 -1.565168 18 1 0 2.343686 -1.115329 -1.687368 19 1 0 3.228819 -1.208650 -0.176306 20 1 0 0.500470 1.130546 2.343302 21 1 0 0.483159 -1.356503 2.230809 22 1 0 1.038174 -2.423344 0.029054 23 1 0 1.032741 2.366297 0.201584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484473 0.000000 3 C 2.396427 1.510322 0.000000 4 C 2.302176 2.384395 1.507304 0.000000 5 O 1.407872 2.342797 2.356146 1.392726 0.000000 6 H 2.207703 1.093783 2.270541 3.304197 3.276180 7 H 3.267110 2.252850 1.098016 2.185063 3.235751 8 O 3.426148 3.560988 2.452537 1.199093 2.266066 9 O 1.199377 2.443004 3.576499 3.420902 2.271960 10 C 4.231044 2.950086 2.518637 3.814357 4.508605 11 C 3.791621 2.558988 2.975156 4.258432 4.502630 12 C 2.567989 1.816504 2.668419 3.545016 3.368253 13 C 2.857894 2.614734 2.912588 3.289888 3.086621 14 C 3.362561 2.959739 2.526877 2.798579 3.112362 15 C 3.528460 2.619375 1.674789 2.531453 3.366427 16 H 4.668183 3.572681 4.009991 5.214228 5.383593 17 H 4.010609 2.670118 3.291379 4.686140 4.916399 18 H 4.636170 3.230196 2.665668 4.080027 4.935978 19 H 5.193783 3.992922 3.502856 4.659649 5.378844 20 H 3.130491 3.337978 3.792488 3.855656 3.309438 21 H 3.961770 3.841831 3.239486 3.052675 3.359821 22 H 4.354189 3.532654 2.259220 2.802438 3.914148 23 H 2.701447 2.287752 3.509380 4.269404 3.790974 6 7 8 9 10 6 H 0.000000 7 H 2.595188 0.000000 8 O 4.430120 2.790735 0.000000 9 O 2.826743 4.395857 4.466441 0.000000 10 C 3.296732 2.727313 4.549160 5.223134 0.000000 11 C 2.678402 3.429476 5.253681 4.515359 1.547294 12 C 2.318196 3.511681 4.653181 3.175052 2.525195 13 C 3.483443 3.924720 4.205849 3.533872 2.916926 14 C 3.922677 3.427302 3.442250 4.306501 2.533701 15 C 3.392921 2.217605 3.141165 4.648937 1.538579 16 H 3.673769 4.483195 6.176768 5.268433 2.188964 17 H 2.329224 3.511313 5.721948 4.633293 2.195284 18 H 3.322602 2.419633 4.736293 5.654083 1.095496 19 H 4.360971 3.687860 5.261324 6.162069 1.096268 20 H 4.197490 4.858586 4.713210 3.505507 3.992952 21 H 4.870676 4.100459 3.369604 4.861682 3.469940 22 H 4.275071 2.443483 2.986469 5.521783 2.201694 23 H 2.485522 4.324137 5.431434 2.882444 3.507479 11 12 13 14 15 11 C 0.000000 12 C 1.529162 0.000000 13 C 2.539594 1.474334 0.000000 14 C 2.913464 2.379862 1.333918 0.000000 15 C 2.534432 2.615814 2.389291 1.490704 0.000000 16 H 1.098328 2.155147 2.915869 3.395779 3.286246 17 H 1.094427 2.159012 3.454806 3.878546 3.283639 18 H 2.190917 3.283399 3.884127 3.459536 2.166631 19 H 2.189007 3.262333 3.389406 2.886552 2.160607 20 H 3.478204 2.234276 1.086669 2.122562 3.400451 21 H 3.987248 3.392524 2.120785 1.086366 2.249440 22 H 3.508450 3.716424 3.347046 2.186551 1.100944 23 H 2.222220 1.088016 2.197259 3.345303 3.693165 16 17 18 19 20 16 H 0.000000 17 H 1.749789 0.000000 18 H 2.905211 2.333633 0.000000 19 H 2.318703 2.918566 1.753704 0.000000 20 H 3.692623 4.338853 4.968672 4.389095 0.000000 21 H 4.389669 4.962742 4.344173 3.654410 2.489652 22 H 4.189546 4.193442 2.522176 2.513281 4.274927 23 H 2.601004 2.503903 4.172342 4.212577 2.529297 21 22 23 21 H 0.000000 22 H 2.508768 0.000000 23 H 4.275399 4.792750 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.406188 1.164211 -0.235223 2 6 0 -0.152492 0.758536 -0.918842 3 6 0 -0.129141 -0.751489 -0.900131 4 6 0 -1.416655 -1.137879 -0.218239 5 8 0 -2.002790 0.010589 0.308216 6 1 0 0.118454 1.307085 -1.825508 7 1 0 0.034822 -1.286684 -1.844760 8 8 0 -1.911944 -2.220693 -0.076729 9 8 0 -1.902960 2.245727 -0.086740 10 6 0 2.362971 -0.734400 -0.535964 11 6 0 2.362753 0.810537 -0.450591 12 6 0 1.107592 1.302592 0.271066 13 6 0 0.775638 0.592934 1.520007 14 6 0 0.792779 -0.739166 1.452531 15 6 0 1.088097 -1.307975 0.106633 16 1 0 3.250715 1.166329 0.089096 17 1 0 2.416090 1.262767 -1.445786 18 1 0 2.429614 -1.067101 -1.577588 19 1 0 3.238928 -1.149585 -0.023984 20 1 0 0.340884 1.124627 2.362112 21 1 0 0.378600 -1.361771 2.240573 22 1 0 1.065222 -2.407938 0.066176 23 1 0 0.956101 2.379878 0.254223 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2652799 0.9260709 0.6871294 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 833.2666026389 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274985873. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.729632581 A.U. after 14 cycles Convg = 0.4034D-08 -V/T = 2.0093 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 -0.013978657 -0.004541142 -0.004826686 2 6 0.034543170 0.009889104 0.027177920 3 6 0.016321888 -0.015236029 0.012190850 4 6 -0.007574193 0.003134716 -0.004192337 5 8 -0.002308921 0.001996604 -0.004543989 6 1 -0.006392234 -0.003558893 0.002035757 7 1 -0.004938558 0.005893786 0.001435137 8 8 0.001906524 -0.000128032 0.001615982 9 8 0.002825623 -0.000087423 0.001318549 10 6 0.006138052 -0.003807302 0.004376636 11 6 0.009410230 0.004508757 0.006124688 12 6 -0.032921872 -0.008098095 -0.036790485 13 6 0.000797125 0.011409142 0.004053317 14 6 -0.000556437 -0.011012461 -0.000150306 15 6 -0.015422024 0.002544078 -0.018393094 16 1 -0.000492493 -0.001100004 0.000335141 17 1 -0.000454127 0.000546138 -0.000255054 18 1 -0.000573225 -0.000646207 -0.000176901 19 1 -0.000227119 0.000835370 0.000295250 20 1 0.004704176 0.001181061 0.001393900 21 1 0.004232775 -0.001572431 0.000928037 22 1 -0.000425916 0.006156062 0.000989759 23 1 0.005386212 0.001693201 0.005057927 ------------------------------------------------------------------- Cartesian Forces: Max 0.036790485 RMS 0.009989022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.013393475 RMS 0.002641570 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.07D-02 DEPred=-3.66D-02 R= 8.39D-01 SS= 1.41D+00 RLast= 1.00D+00 DXNew= 1.4270D+00 2.9999D+00 Trust test= 8.39D-01 RLast= 1.00D+00 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.02087 0.00191 0.00595 0.01058 0.01158 Eigenvalues --- 0.01331 0.01769 0.01882 0.02047 0.02141 Eigenvalues --- 0.02360 0.02683 0.03430 0.03549 0.04009 Eigenvalues --- 0.04223 0.04485 0.04722 0.04886 0.05357 Eigenvalues --- 0.06584 0.06801 0.07468 0.07490 0.07899 Eigenvalues --- 0.08026 0.08219 0.08645 0.09577 0.09947 Eigenvalues --- 0.10227 0.12278 0.12663 0.14630 0.15517 Eigenvalues --- 0.15637 0.18888 0.21364 0.23854 0.24963 Eigenvalues --- 0.24991 0.26812 0.27633 0.28246 0.29178 Eigenvalues --- 0.30223 0.31860 0.33430 0.33699 0.33855 Eigenvalues --- 0.34002 0.34195 0.34271 0.35145 0.35185 Eigenvalues --- 0.35216 0.38573 0.38699 0.42901 0.43267 Eigenvalues --- 0.45197 1.03885 1.04001 RFO step: Lambda=-4.17426785D-02 EMin=-2.08685597D-02 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.08247650 RMS(Int)= 0.02341171 Iteration 2 RMS(Cart)= 0.02833525 RMS(Int)= 0.00356400 Iteration 3 RMS(Cart)= 0.00114053 RMS(Int)= 0.00346918 Iteration 4 RMS(Cart)= 0.00000239 RMS(Int)= 0.00346918 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00346918 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80525 0.00566 0.00000 0.06993 0.07336 2.87861 R2 2.66049 -0.00284 0.00000 -0.02795 -0.03016 2.63034 R3 2.26649 -0.00099 0.00000 -0.00519 -0.00519 2.26130 R4 2.85409 0.00333 0.00000 0.04682 0.05064 2.90473 R5 2.06695 0.00109 0.00000 0.00742 0.00389 2.07084 R6 3.43270 -0.01339 0.00000 -0.49116 -0.49735 2.93535 R7 2.84839 0.00345 0.00000 0.03732 0.03607 2.88446 R8 2.07495 -0.00108 0.00000 -0.01591 -0.01676 2.05819 R9 3.16489 -0.00651 0.00000 -0.10252 -0.10150 3.06339 R10 4.26931 -0.00513 0.00000 -0.07357 -0.07559 4.19372 R11 2.63187 -0.00031 0.00000 -0.00058 -0.00578 2.62609 R12 2.26596 -0.00047 0.00000 -0.00252 -0.00252 2.26344 R13 4.38076 -0.00943 0.00000 -0.33982 -0.33449 4.04627 R14 4.19067 -0.00399 0.00000 -0.03666 -0.03493 4.15573 R15 2.92396 0.00181 0.00000 0.02170 0.02131 2.94527 R16 2.90749 0.00187 0.00000 0.01691 0.01549 2.92298 R17 2.07019 0.00036 0.00000 0.00317 0.00317 2.07336 R18 2.07165 -0.00038 0.00000 -0.00409 -0.00409 2.06756 R19 2.88970 0.00252 0.00000 0.04122 0.04234 2.93204 R20 2.07554 -0.00060 0.00000 -0.00681 -0.00681 2.06873 R21 2.06817 0.00044 0.00000 0.00438 0.00438 2.07254 R22 2.78609 0.00146 0.00000 0.04499 0.04551 2.83159 R23 2.05605 0.00097 0.00000 0.01003 0.01003 2.06608 R24 2.52074 0.00899 0.00000 0.07200 0.07317 2.59391 R25 2.05351 0.00005 0.00000 0.00083 0.00083 2.05433 R26 2.81702 -0.00076 0.00000 0.02196 0.02239 2.83942 R27 2.05293 0.00008 0.00000 -0.00092 -0.00092 2.05202 R28 2.08048 -0.00220 0.00000 -0.02170 -0.02064 2.05985 A1 1.88779 0.00199 0.00000 0.03419 0.04013 1.92792 A2 2.28265 -0.00256 0.00000 -0.03806 -0.04120 2.24145 A3 2.11248 0.00057 0.00000 0.00447 0.00133 2.11381 A4 1.85519 -0.00207 0.00000 -0.03623 -0.04518 1.81001 A5 2.04191 -0.00244 0.00000 -0.08992 -0.10649 1.93543 A6 1.77454 0.00493 0.00000 0.15304 0.15205 1.92659 A7 2.10349 -0.00150 0.00000 -0.08171 -0.09452 2.00897 A8 1.85522 0.00212 0.00000 0.07020 0.06828 1.92350 A9 1.82213 -0.00132 0.00000 -0.00374 0.00022 1.82235 A10 2.07028 -0.00089 0.00000 -0.02595 -0.02948 2.04080 A11 1.92932 -0.00052 0.00000 -0.03954 -0.04090 1.88842 A12 2.41362 -0.00068 0.00000 -0.03931 -0.04003 2.37359 A13 1.97338 -0.00256 0.00000 -0.07370 -0.07811 1.89527 A14 1.83765 0.00439 0.00000 0.11853 0.11698 1.95463 A15 1.64098 0.00355 0.00000 0.08095 0.07959 1.72057 A16 1.50239 0.00195 0.00000 0.05696 0.05993 1.56233 A17 1.89558 0.00195 0.00000 0.02652 0.02516 1.92074 A18 2.26230 -0.00165 0.00000 -0.01709 -0.01714 2.24516 A19 2.12493 -0.00028 0.00000 -0.00797 -0.00800 2.11693 A20 1.92991 -0.00062 0.00000 -0.00778 -0.01010 1.91981 A21 1.92737 0.00005 0.00000 -0.01518 -0.01918 1.90819 A22 1.93447 -0.00092 0.00000 -0.00841 -0.00695 1.92751 A23 1.93103 0.00098 0.00000 0.02356 0.02429 1.95532 A24 1.91167 -0.00011 0.00000 -0.00483 -0.00403 1.90763 A25 1.90270 -0.00022 0.00000 -0.00008 0.00143 1.90413 A26 1.85504 0.00023 0.00000 0.00574 0.00506 1.86010 A27 1.92564 -0.00052 0.00000 -0.01720 -0.01866 1.90698 A28 1.92884 0.00052 0.00000 0.01042 0.01122 1.94006 A29 1.94164 -0.00029 0.00000 -0.00230 -0.00286 1.93878 A30 1.90442 0.00079 0.00000 0.02455 0.02490 1.92932 A31 1.91365 -0.00064 0.00000 -0.02223 -0.02192 1.89173 A32 1.84789 0.00019 0.00000 0.00825 0.00822 1.85611 A33 1.73541 0.00299 0.00000 0.11447 0.11909 1.85450 A34 1.82819 0.00164 0.00000 0.07330 0.07682 1.90501 A35 1.76178 0.00216 0.00000 0.07163 0.07272 1.83450 A36 1.49476 0.00265 0.00000 0.09088 0.09187 1.58664 A37 2.30635 0.00290 0.00000 0.10865 0.11128 2.41763 A38 1.49540 0.00107 0.00000 0.04582 0.04866 1.54405 A39 2.01496 -0.00257 0.00000 -0.09204 -0.10191 1.91305 A40 2.01041 -0.00068 0.00000 -0.04489 -0.05964 1.95076 A41 2.04694 -0.00123 0.00000 -0.03505 -0.04844 1.99851 A42 2.02077 -0.00149 0.00000 -0.03039 -0.03331 1.98746 A43 2.10719 0.00021 0.00000 0.00404 0.00489 2.11208 A44 2.13289 0.00138 0.00000 0.03382 0.03545 2.16835 A45 2.01448 -0.00137 0.00000 -0.02733 -0.03033 1.98415 A46 2.13026 0.00117 0.00000 0.02687 0.02809 2.15835 A47 2.10805 0.00032 0.00000 0.01084 0.01208 2.12013 A48 1.80010 0.00196 0.00000 0.05746 0.05952 1.85962 A49 1.84623 0.00121 0.00000 0.01467 0.01709 1.86332 A50 1.59325 0.00200 0.00000 0.04831 0.05008 1.64333 A51 2.34161 0.00121 0.00000 0.01269 0.01354 2.35515 A52 1.53818 0.00170 0.00000 0.04185 0.04221 1.58039 A53 1.98121 -0.00174 0.00000 -0.05392 -0.05846 1.92275 A54 1.95447 -0.00006 0.00000 0.00074 -0.00094 1.95353 A55 1.99357 -0.00205 0.00000 -0.02491 -0.02481 1.96876 D1 0.12460 0.00123 0.00000 0.02740 0.02479 0.14939 D2 2.53249 -0.00573 0.00000 -0.22487 -0.21725 2.31524 D3 -1.81331 -0.00233 0.00000 -0.09739 -0.09734 -1.91064 D4 -3.04202 0.00167 0.00000 0.05568 0.05176 -2.99026 D5 -0.63414 -0.00528 0.00000 -0.19659 -0.19028 -0.82442 D6 1.30325 -0.00189 0.00000 -0.06912 -0.07036 1.23289 D7 -0.23839 -0.00077 0.00000 0.02034 0.02129 -0.21709 D8 2.92533 -0.00110 0.00000 -0.00386 -0.00260 2.92273 D9 0.02217 -0.00112 0.00000 -0.05894 -0.05503 -0.03287 D10 2.23759 -0.00639 0.00000 -0.18097 -0.17635 2.06124 D11 -1.94595 -0.00529 0.00000 -0.17650 -0.17151 -2.11746 D12 -1.95676 -0.00484 0.00000 -0.16039 -0.15654 -2.11330 D13 -2.35426 0.00662 0.00000 0.20748 0.20419 -2.15008 D14 -0.13884 0.00136 0.00000 0.08545 0.08287 -0.05597 D15 1.96080 0.00246 0.00000 0.08992 0.08771 2.04851 D16 1.94999 0.00291 0.00000 0.10602 0.10268 2.05267 D17 1.90300 0.00439 0.00000 0.12549 0.12631 2.02930 D18 -2.16476 -0.00087 0.00000 0.00346 0.00499 -2.15977 D19 -0.06512 0.00023 0.00000 0.00793 0.00983 -0.05530 D20 -0.07593 0.00068 0.00000 0.02404 0.02480 -0.05114 D21 3.10199 -0.00107 0.00000 0.00651 0.01292 3.11491 D22 1.01432 -0.00002 0.00000 0.03628 0.03901 1.05334 D23 -1.11937 -0.00024 0.00000 0.01511 0.02128 -1.09809 D24 1.16411 -0.00144 0.00000 -0.03737 -0.03823 1.12588 D25 -0.92356 -0.00039 0.00000 -0.00761 -0.01213 -0.93569 D26 -3.05726 -0.00061 0.00000 -0.02877 -0.02986 -3.08712 D27 -0.16392 0.00071 0.00000 0.07289 0.07203 -0.09189 D28 3.00698 -0.00007 0.00000 0.01497 0.01424 3.02122 D29 -2.43813 0.00466 0.00000 0.16074 0.15696 -2.28116 D30 0.73277 0.00388 0.00000 0.10283 0.09918 0.83195 D31 1.86890 0.00141 0.00000 0.07712 0.07852 1.94741 D32 -1.24339 0.00063 0.00000 0.01921 0.02073 -1.22266 D33 2.31881 0.00117 0.00000 0.06830 0.07068 2.38949 D34 -0.79348 0.00039 0.00000 0.01038 0.01289 -0.78058 D35 -1.06121 0.00088 0.00000 0.01536 0.01767 -1.04354 D36 1.02366 0.00034 0.00000 -0.01273 -0.01269 1.01096 D37 -3.01939 0.00037 0.00000 -0.02377 -0.02327 -3.04266 D38 -0.93452 -0.00017 0.00000 -0.05187 -0.05364 -0.98815 D39 0.25400 0.00010 0.00000 -0.06023 -0.06099 0.19301 D40 -2.91413 0.00077 0.00000 -0.00802 -0.00841 -2.92255 D41 0.01889 -0.00076 0.00000 -0.03921 -0.03923 -0.02034 D42 2.12664 0.00023 0.00000 -0.01295 -0.01308 2.11356 D43 -2.10902 0.00061 0.00000 0.00243 0.00250 -2.10652 D44 2.14062 -0.00148 0.00000 -0.06122 -0.06135 2.07927 D45 -2.03482 -0.00050 0.00000 -0.03496 -0.03520 -2.07001 D46 0.01272 -0.00011 0.00000 -0.01958 -0.01962 -0.00690 D47 -2.08927 -0.00116 0.00000 -0.04459 -0.04406 -2.13333 D48 0.01848 -0.00017 0.00000 -0.01833 -0.01791 0.00057 D49 2.06601 0.00021 0.00000 -0.00295 -0.00233 2.06368 D50 1.14367 -0.00210 0.00000 -0.06505 -0.06432 1.07934 D51 1.60396 -0.00195 0.00000 -0.07187 -0.07213 1.53183 D52 -0.84534 -0.00388 0.00000 -0.09147 -0.09015 -0.93549 D53 -3.13455 0.00069 0.00000 -0.00724 -0.00639 -3.14093 D54 -0.99151 -0.00090 0.00000 -0.04135 -0.04089 -1.03240 D55 -0.53122 -0.00075 0.00000 -0.04816 -0.04870 -0.57991 D56 -2.98052 -0.00269 0.00000 -0.06776 -0.06672 -3.04723 D57 1.01347 0.00189 0.00000 0.01646 0.01704 1.03051 D58 -3.01454 -0.00099 0.00000 -0.04550 -0.04551 -3.06005 D59 -2.55425 -0.00084 0.00000 -0.05231 -0.05332 -2.60756 D60 1.27964 -0.00277 0.00000 -0.07191 -0.07134 1.20830 D61 -1.00957 0.00180 0.00000 0.01231 0.01242 -0.99714 D62 -1.13315 0.00200 0.00000 0.04238 0.04304 -1.09011 D63 -1.54778 0.00068 0.00000 0.01306 0.01406 -1.53373 D64 0.81110 0.00470 0.00000 0.16021 0.15503 0.96613 D65 -2.99898 -0.00189 0.00000 -0.08780 -0.08307 -3.08205 D66 3.02775 0.00118 0.00000 0.02446 0.02500 3.05275 D67 2.61312 -0.00014 0.00000 -0.00485 -0.00399 2.60913 D68 -1.31119 0.00387 0.00000 0.14230 0.13699 -1.17420 D69 1.16192 -0.00271 0.00000 -0.10572 -0.10112 1.06080 D70 1.01121 0.00086 0.00000 0.01313 0.01368 1.02489 D71 0.59657 -0.00046 0.00000 -0.01618 -0.01530 0.58127 D72 2.95545 0.00355 0.00000 0.13097 0.12568 3.08113 D73 -0.85463 -0.00303 0.00000 -0.11705 -0.11243 -0.96705 D74 1.04900 -0.00109 0.00000 -0.02435 -0.02199 1.02701 D75 -1.87194 -0.00175 0.00000 -0.06495 -0.06320 -1.93514 D76 1.05350 -0.00086 0.00000 -0.03600 -0.03747 1.01603 D77 -1.86743 -0.00152 0.00000 -0.07660 -0.07869 -1.94612 D78 -0.84008 -0.00450 0.00000 -0.16364 -0.15738 -0.99745 D79 2.52217 -0.00516 0.00000 -0.20425 -0.19860 2.32358 D80 2.98444 0.00203 0.00000 0.09429 0.09309 3.07753 D81 0.06350 0.00137 0.00000 0.05368 0.05187 0.11537 D82 -0.04426 0.00055 0.00000 0.04117 0.04253 -0.00173 D83 -2.92510 0.00001 0.00000 -0.00352 -0.00400 -2.92911 D84 2.87312 0.00105 0.00000 0.07814 0.08064 2.95376 D85 -0.00773 0.00051 0.00000 0.03345 0.03412 0.02639 D86 -1.05656 0.00124 0.00000 0.04155 0.03895 -1.01761 D87 -1.14050 0.00112 0.00000 0.06844 0.06902 -1.07149 D88 0.90464 0.00345 0.00000 0.09260 0.09025 0.99489 D89 -3.10880 -0.00024 0.00000 0.01868 0.01736 -3.09144 D90 1.82787 0.00192 0.00000 0.08833 0.08713 1.91501 D91 1.74394 0.00180 0.00000 0.11522 0.11720 1.86113 D92 -2.49411 0.00413 0.00000 0.13937 0.13843 -2.35567 D93 -0.22436 0.00044 0.00000 0.06545 0.06554 -0.15882 Item Value Threshold Converged? Maximum Force 0.013393 0.000450 NO RMS Force 0.002642 0.000300 NO Maximum Displacement 0.359976 0.001800 NO RMS Displacement 0.071662 0.001200 NO Predicted change in Energy=-4.443805D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.437789 1.186495 -0.163069 2 6 0 -0.101914 0.786640 -0.776236 3 6 0 -0.164576 -0.748677 -0.816358 4 6 0 -1.508737 -1.090841 -0.179157 5 8 0 -2.115482 0.063121 0.301889 6 1 0 0.042728 1.271635 -1.748206 7 1 0 -0.115718 -1.218872 -1.797569 8 8 0 -2.045274 -2.158203 -0.092595 9 8 0 -1.910375 2.280894 -0.058767 10 6 0 2.367300 -0.792074 -0.625337 11 6 0 2.372319 0.765084 -0.559200 12 6 0 1.070468 1.252315 0.130113 13 6 0 0.940109 0.603496 1.474467 14 6 0 0.946422 -0.768473 1.432119 15 6 0 1.080534 -1.328864 0.044443 16 1 0 3.252324 1.134960 -0.023287 17 1 0 2.416351 1.202512 -1.563970 18 1 0 2.401937 -1.131376 -1.668154 19 1 0 3.238630 -1.226858 -0.126528 20 1 0 0.685973 1.187049 2.355762 21 1 0 0.673650 -1.397939 2.273846 22 1 0 1.033844 -2.417661 0.022227 23 1 0 1.003313 2.343476 0.144755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523292 0.000000 3 C 2.406813 1.537119 0.000000 4 C 2.278498 2.420865 1.526391 0.000000 5 O 1.391913 2.395890 2.390717 1.389666 0.000000 6 H 2.170677 1.095841 2.234497 3.232685 3.212673 7 H 3.194566 2.250642 1.089149 2.139194 3.170219 8 O 3.400149 3.593899 2.459191 1.197759 2.257173 9 O 1.196631 2.453179 3.577717 3.397705 2.256248 10 C 4.313598 2.934642 2.539442 3.913055 4.656870 11 C 3.853755 2.483827 2.965373 4.318736 4.623265 12 C 2.526190 1.553319 2.534780 3.498331 3.404991 13 C 2.945473 2.486970 2.880378 3.406185 3.317164 14 C 3.471454 2.897278 2.508058 2.954309 3.368119 15 C 3.565395 2.558721 1.621077 2.609785 3.495485 16 H 4.692478 3.455311 3.981489 5.257964 5.483422 17 H 4.100875 2.671168 3.320730 4.752209 5.031615 18 H 4.730888 3.277739 2.731118 4.184750 5.070993 19 H 5.262556 3.954179 3.505186 4.749607 5.523957 20 H 3.294673 3.254306 3.812192 4.053560 3.650993 21 H 4.132315 3.831043 3.267036 3.297628 3.715181 22 H 4.374157 3.492139 2.219221 2.875018 4.018799 23 H 2.718885 2.119786 3.442254 4.267300 3.866728 6 7 8 9 10 6 H 0.000000 7 H 2.496031 0.000000 8 O 4.343339 2.740887 0.000000 9 O 2.772619 4.300301 4.441275 0.000000 10 C 3.305051 2.778788 4.649831 5.297418 0.000000 11 C 2.664080 3.414669 5.317749 4.570512 1.558570 12 C 2.141191 3.351083 4.624833 3.158967 2.536140 13 C 3.411352 3.891274 4.358345 3.645509 2.897182 14 C 3.884993 3.429560 3.634054 4.436516 2.500515 15 C 3.324639 2.199119 3.236859 4.688981 1.546776 16 H 3.646304 4.475747 6.238130 5.288468 2.204357 17 H 2.381766 3.511274 5.776283 4.706284 2.204951 18 H 3.368492 2.522497 4.828503 5.729725 1.097175 19 H 4.368764 3.747544 5.365463 6.230664 1.094104 20 H 4.154933 4.866345 4.964360 3.710455 3.953573 21 H 4.868428 4.151095 3.683828 5.064789 3.411860 22 H 4.210422 2.463787 3.092162 5.545395 2.199995 23 H 2.377996 4.208940 5.441997 2.921458 3.505022 11 12 13 14 15 11 C 0.000000 12 C 1.551568 0.000000 13 C 2.492616 1.498415 0.000000 14 C 2.889694 2.407113 1.372637 0.000000 15 C 2.533321 2.582620 2.408050 1.502554 0.000000 16 H 1.094724 2.190389 2.805719 3.325425 3.285071 17 H 1.096743 2.164209 3.430774 3.875826 3.283179 18 H 2.197093 3.269336 3.875924 3.444113 2.172118 19 H 2.214844 3.303497 3.346129 2.809575 2.167260 20 H 3.393938 2.259560 1.087106 2.178306 3.439141 21 H 3.948455 3.431750 2.171578 1.085880 2.267282 22 H 3.501348 3.671744 3.353383 2.171464 1.090024 23 H 2.204779 1.093324 2.190813 3.368201 3.674522 16 17 18 19 20 16 H 0.000000 17 H 1.754172 0.000000 18 H 2.926607 2.336257 0.000000 19 H 2.364113 2.940105 1.756640 0.000000 20 H 3.499821 4.284711 4.950912 4.301717 0.000000 21 H 4.282751 4.952594 4.312470 3.517128 2.586315 22 H 4.188656 4.187242 2.526578 2.510223 4.308170 23 H 2.558672 2.493636 4.161417 4.221081 2.515270 21 22 23 21 H 0.000000 22 H 2.497871 0.000000 23 H 4.317395 4.762812 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.464021 1.138606 -0.174492 2 6 0 -0.109083 0.775832 -0.768593 3 6 0 -0.125985 -0.760816 -0.802669 4 6 0 -1.467671 -1.139879 -0.181332 5 8 0 -2.114341 -0.002364 0.286698 6 1 0 0.033860 1.260913 -1.740771 7 1 0 -0.050533 -1.233365 -1.781060 8 8 0 -1.973630 -2.222242 -0.096933 9 8 0 -1.969943 2.219004 -0.081177 10 6 0 2.403369 -0.728728 -0.578827 11 6 0 2.361677 0.828157 -0.519579 12 6 0 1.037180 1.279582 0.150710 13 6 0 0.908489 0.632690 1.496153 14 6 0 0.955746 -0.738657 1.460012 15 6 0 1.124354 -1.300505 0.076695 16 1 0 3.223359 1.226014 0.025981 17 1 0 2.405889 1.262590 -1.525639 18 1 0 2.461556 -1.071113 -1.619586 19 1 0 3.280554 -1.135582 -0.066889 20 1 0 0.625829 1.212083 2.371485 21 1 0 0.690689 -1.372456 2.300953 22 1 0 1.110035 -2.390287 0.058737 23 1 0 0.937742 2.368338 0.159616 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2896810 0.8905389 0.6644780 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 830.1859536394 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274985880. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.750693533 A.U. after 14 cycles Convg = 0.7658D-08 -V/T = 2.0093 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 -0.001839363 0.002492443 -0.003514800 2 6 -0.005545531 -0.008102816 -0.001676158 3 6 0.013127673 -0.006248998 0.013878089 4 6 0.002227961 -0.002734349 -0.002695395 5 8 0.003268959 0.000918471 -0.006271832 6 1 -0.005647475 -0.002084193 -0.000418181 7 1 -0.001081532 0.002941683 -0.004791438 8 8 0.001896600 -0.001173624 0.002401477 9 8 0.000984968 0.003015827 0.002511858 10 6 -0.002061165 0.001717136 -0.003348977 11 6 0.001416181 -0.000498760 -0.001640327 12 6 0.005998868 0.007325930 -0.002574873 13 6 -0.006045260 -0.032051353 0.002580655 14 6 -0.006384625 0.034718337 0.000835648 15 6 -0.014814969 0.002307158 -0.006154698 16 1 -0.001626747 -0.000113532 0.001820650 17 1 0.000846245 -0.001132819 -0.000737495 18 1 0.000091803 -0.000311995 0.000299533 19 1 0.000150058 0.001607838 0.001141752 20 1 0.004111425 -0.001564715 0.001325364 21 1 0.005202724 -0.000036492 0.001721134 22 1 0.000608835 -0.001762418 -0.000104432 23 1 0.005114366 0.000771242 0.005412443 ------------------------------------------------------------------- Cartesian Forces: Max 0.034718337 RMS 0.007137351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.027507837 RMS 0.002882358 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.11D-02 DEPred=-4.44D-02 R= 4.74D-01 Trust test= 4.74D-01 RLast= 1.10D+00 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00608 0.01027 0.01125 0.01257 Eigenvalues --- 0.01745 0.01895 0.01952 0.02133 0.02691 Eigenvalues --- 0.02793 0.02908 0.03604 0.03674 0.04153 Eigenvalues --- 0.04333 0.04544 0.04788 0.05110 0.05428 Eigenvalues --- 0.05830 0.06954 0.07280 0.07290 0.07400 Eigenvalues --- 0.07991 0.08239 0.08361 0.09161 0.09541 Eigenvalues --- 0.09884 0.11990 0.12567 0.15013 0.15707 Eigenvalues --- 0.16000 0.18450 0.21823 0.24172 0.24980 Eigenvalues --- 0.24991 0.26846 0.27274 0.28045 0.28336 Eigenvalues --- 0.30242 0.31922 0.33348 0.33831 0.33999 Eigenvalues --- 0.34195 0.34267 0.34690 0.35155 0.35192 Eigenvalues --- 0.35217 0.38411 0.40307 0.43021 0.44762 Eigenvalues --- 0.45778 1.03923 1.04004 RFO step: Lambda=-1.49064355D-02 EMin= 2.35419822D-03 Quartic linear search produced a step of -0.03481. Iteration 1 RMS(Cart)= 0.03298074 RMS(Int)= 0.01637911 Iteration 2 RMS(Cart)= 0.01663339 RMS(Int)= 0.00102867 Iteration 3 RMS(Cart)= 0.00010232 RMS(Int)= 0.00102275 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00102275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87861 -0.00222 -0.00255 -0.00808 -0.01095 2.86765 R2 2.63034 -0.00103 0.00105 0.00059 0.00128 2.63161 R3 2.26130 0.00259 0.00018 0.00171 0.00189 2.26320 R4 2.90473 -0.00077 -0.00176 0.07130 0.06944 2.97417 R5 2.07084 -0.00251 -0.00014 0.00728 0.00769 2.07853 R6 2.93535 0.00464 0.01731 -0.02876 -0.01148 2.92387 R7 2.88446 -0.00527 -0.00126 0.00498 0.00415 2.88861 R8 2.05819 0.00347 0.00058 0.02616 0.02749 2.08569 R9 3.06339 -0.00876 0.00353 -0.44515 -0.44290 2.62049 R10 4.19372 -0.00407 0.00263 -0.29779 -0.29398 3.89974 R11 2.62609 0.00052 0.00020 -0.00499 -0.00484 2.62125 R12 2.26344 0.00037 0.00009 -0.00161 -0.00153 2.26191 R13 4.04627 0.00364 0.01165 0.03883 0.05008 4.09634 R14 4.15573 -0.00135 0.00122 -0.23721 -0.23619 3.91954 R15 2.94527 -0.00523 -0.00074 -0.02340 -0.02438 2.92089 R16 2.92298 -0.00023 -0.00054 0.01888 0.01873 2.94172 R17 2.07336 -0.00019 -0.00011 0.00024 0.00013 2.07349 R18 2.06756 0.00001 0.00014 -0.00128 -0.00114 2.06642 R19 2.93204 -0.00159 -0.00147 -0.00515 -0.00717 2.92486 R20 2.06873 -0.00045 0.00024 -0.00070 -0.00047 2.06826 R21 2.07254 0.00025 -0.00015 0.00033 0.00018 2.07272 R22 2.83159 0.00612 -0.00158 0.05108 0.04871 2.88031 R23 2.06608 0.00053 -0.00035 0.00172 0.00137 2.06746 R24 2.59391 -0.02751 -0.00255 -0.10163 -0.10357 2.49034 R25 2.05433 -0.00072 -0.00003 -0.00252 -0.00255 2.05178 R26 2.83942 0.00534 -0.00078 0.06589 0.06636 2.90578 R27 2.05202 0.00005 0.00003 0.00168 0.00171 2.05373 R28 2.05985 0.00409 0.00072 0.01774 0.01742 2.07727 A1 1.92792 -0.00409 -0.00140 -0.01015 -0.01208 1.91585 A2 2.24145 0.00107 0.00143 0.00270 0.00434 2.24579 A3 2.11381 0.00302 -0.00005 0.00748 0.00764 2.12145 A4 1.81001 0.00210 0.00157 0.00825 0.01038 1.82039 A5 1.93543 -0.00261 0.00371 -0.04118 -0.03700 1.89843 A6 1.92659 0.00043 -0.00529 0.02249 0.01754 1.94413 A7 2.00897 0.00165 0.00329 0.00766 0.01180 2.02077 A8 1.92350 -0.00262 -0.00238 -0.03920 -0.04200 1.88151 A9 1.82235 0.00071 -0.00001 -0.02250 -0.02353 1.79882 A10 2.04080 -0.00217 0.00103 -0.07765 -0.07984 1.96096 A11 1.88842 -0.00017 0.00142 0.04100 0.04186 1.93028 A12 2.37359 0.00130 0.00139 0.07283 0.07441 2.44800 A13 1.89527 -0.00048 0.00272 -0.05192 -0.05479 1.84049 A14 1.95463 -0.00072 -0.00407 0.01544 0.01141 1.96604 A15 1.72057 -0.00154 -0.00277 -0.00507 -0.00794 1.71263 A16 1.56233 0.00191 -0.00209 0.07027 0.06830 1.63062 A17 1.92074 -0.00223 -0.00088 0.00360 0.00325 1.92400 A18 2.24516 0.00017 0.00060 -0.01072 -0.01059 2.23457 A19 2.11693 0.00205 0.00028 0.00787 0.00768 2.12461 A20 1.91981 0.00374 0.00035 0.02163 0.02195 1.94177 A21 1.90819 0.00021 0.00067 -0.00510 -0.00345 1.90473 A22 1.92751 0.00177 0.00024 0.00592 0.00578 1.93330 A23 1.95532 -0.00245 -0.00085 -0.01364 -0.01465 1.94067 A24 1.90763 -0.00027 0.00014 0.00043 0.00020 1.90784 A25 1.90413 0.00042 -0.00005 0.00817 0.00782 1.91195 A26 1.86010 0.00033 -0.00018 0.00476 0.00476 1.86486 A27 1.90698 -0.00178 0.00065 -0.01782 -0.01720 1.88979 A28 1.94006 0.00036 -0.00039 0.00679 0.00628 1.94633 A29 1.93878 0.00045 0.00010 -0.00378 -0.00362 1.93516 A30 1.92932 -0.00134 -0.00087 -0.00914 -0.01013 1.91920 A31 1.89173 0.00228 0.00076 0.01725 0.01811 1.90984 A32 1.85611 0.00014 -0.00029 0.00766 0.00739 1.86350 A33 1.85450 0.00048 -0.00415 -0.00607 -0.00973 1.84477 A34 1.90501 -0.00156 -0.00267 -0.01386 -0.01657 1.88844 A35 1.83450 0.00272 -0.00253 0.05089 0.04779 1.88229 A36 1.58664 0.00129 -0.00320 0.01173 0.00862 1.59526 A37 2.41763 -0.00292 -0.00387 -0.02398 -0.02805 2.38958 A38 1.54405 0.00284 -0.00169 0.04403 0.04275 1.58681 A39 1.91305 0.00034 0.00355 -0.00475 -0.00190 1.91115 A40 1.95076 -0.00201 0.00208 -0.01213 -0.00958 1.94119 A41 1.99851 0.00012 0.00169 -0.01186 -0.00915 1.98936 A42 1.98746 0.00118 0.00116 -0.01108 -0.01036 1.97710 A43 2.11208 0.00174 -0.00017 0.01868 0.01850 2.13057 A44 2.16835 -0.00255 -0.00123 -0.00113 -0.00251 2.16584 A45 1.98415 0.00371 0.00106 -0.00005 0.00225 1.98640 A46 2.15835 -0.00233 -0.00098 0.00619 0.00409 2.16244 A47 2.12013 -0.00081 -0.00042 0.00337 0.00179 2.12192 A48 1.85962 0.00142 -0.00207 0.04791 0.04580 1.90542 A49 1.86332 0.00056 -0.00059 0.06048 0.06073 1.92405 A50 1.64333 -0.00006 -0.00174 0.02177 0.02101 1.66434 A51 2.35515 0.00139 -0.00047 0.08383 0.08238 2.43753 A52 1.58039 0.00042 -0.00147 0.04311 0.04281 1.62320 A53 1.92275 -0.00190 0.00204 -0.04514 -0.04539 1.87736 A54 1.95353 -0.00214 0.00003 -0.06268 -0.06733 1.88620 A55 1.96876 0.00174 0.00086 -0.04433 -0.04941 1.91935 D1 0.14939 -0.00105 -0.00086 -0.02658 -0.02701 0.12238 D2 2.31524 0.00080 0.00756 -0.03496 -0.02682 2.28842 D3 -1.91064 0.00065 0.00339 0.00398 0.00807 -1.90257 D4 -2.99026 -0.00226 -0.00180 -0.04237 -0.04413 -3.03440 D5 -0.82442 -0.00041 0.00662 -0.05075 -0.04394 -0.86836 D6 1.23289 -0.00056 0.00245 -0.01181 -0.00905 1.22384 D7 -0.21709 0.00111 -0.00074 0.00778 0.00722 -0.20987 D8 2.92273 0.00222 0.00009 0.02222 0.02291 2.94564 D9 -0.03287 0.00019 0.00192 0.02988 0.03108 -0.00179 D10 2.06124 -0.00118 0.00614 -0.09825 -0.09033 1.97091 D11 -2.11746 0.00073 0.00597 0.00406 0.01031 -2.10715 D12 -2.11330 0.00071 0.00545 0.00476 0.01005 -2.10325 D13 -2.15008 0.00104 -0.00711 0.07095 0.06319 -2.08689 D14 -0.05597 -0.00033 -0.00289 -0.05718 -0.05822 -0.11419 D15 2.04851 0.00158 -0.00305 0.04514 0.04242 2.09093 D16 2.05267 0.00155 -0.00357 0.04583 0.04216 2.09483 D17 2.02930 0.00060 -0.00440 0.04206 0.03714 2.06644 D18 -2.15977 -0.00077 -0.00017 -0.08608 -0.08428 -2.24405 D19 -0.05530 0.00114 -0.00034 0.01624 0.01637 -0.03893 D20 -0.05114 0.00112 -0.00086 0.01693 0.01611 -0.03503 D21 3.11491 0.00202 -0.00045 -0.01597 -0.01656 3.09835 D22 1.05334 0.00216 -0.00136 0.00011 -0.00087 1.05247 D23 -1.09809 0.00126 -0.00074 -0.00825 -0.00901 -1.10710 D24 1.12588 0.00074 0.00133 -0.01635 -0.01466 1.11122 D25 -0.93569 0.00087 0.00042 -0.00027 0.00103 -0.93466 D26 -3.08712 -0.00003 0.00104 -0.00863 -0.00711 -3.09423 D27 -0.09189 0.00053 -0.00251 -0.02677 -0.02824 -0.12013 D28 3.02122 0.00043 -0.00050 0.00385 0.00423 3.02544 D29 -2.28116 0.00296 -0.00546 0.10801 0.10181 -2.17935 D30 0.83195 0.00287 -0.00345 0.13863 0.13428 0.96623 D31 1.94741 0.00039 -0.00273 0.01633 0.01320 1.96061 D32 -1.22266 0.00030 -0.00072 0.04696 0.04566 -1.17700 D33 2.38949 0.00153 -0.00246 0.04328 0.04124 2.43073 D34 -0.78058 0.00144 -0.00045 0.07390 0.07370 -0.70688 D35 -1.04354 -0.00140 -0.00062 -0.01612 -0.01806 -1.06161 D36 1.01096 -0.00261 0.00044 -0.01462 -0.01391 0.99705 D37 -3.04266 -0.00177 0.00081 -0.02171 -0.02148 -3.06414 D38 -0.98815 -0.00298 0.00187 -0.02021 -0.01733 -1.00549 D39 0.19301 -0.00064 0.00212 0.01450 0.01650 0.20951 D40 -2.92255 -0.00053 0.00029 -0.01315 -0.01322 -2.93577 D41 -0.02034 0.00102 0.00137 0.03134 0.03299 0.01265 D42 2.11356 -0.00163 0.00046 0.01223 0.01284 2.12640 D43 -2.10652 -0.00093 -0.00009 0.02375 0.02382 -2.08270 D44 2.07927 0.00194 0.00214 0.03233 0.03464 2.11391 D45 -2.07001 -0.00072 0.00123 0.01321 0.01449 -2.05552 D46 -0.00690 -0.00002 0.00068 0.02473 0.02547 0.01857 D47 -2.13333 0.00195 0.00153 0.03344 0.03495 -2.09838 D48 0.00057 -0.00071 0.00062 0.01433 0.01481 0.01538 D49 2.06368 -0.00001 0.00008 0.02585 0.02578 2.08946 D50 1.07934 0.00242 0.00224 0.02287 0.02562 1.10496 D51 1.53183 0.00249 0.00251 0.03839 0.04013 1.57196 D52 -0.93549 0.00194 0.00314 -0.05192 -0.04731 -0.98280 D53 -3.14093 0.00273 0.00022 0.08829 0.08655 -3.05438 D54 -1.03240 0.00027 0.00142 0.01850 0.02054 -1.01186 D55 -0.57991 0.00034 0.00170 0.03402 0.03505 -0.54486 D56 -3.04723 -0.00021 0.00232 -0.05629 -0.05238 -3.09962 D57 1.03051 0.00059 -0.00059 0.08392 0.08148 1.11199 D58 -3.06005 -0.00021 0.00158 0.00798 0.01028 -3.04977 D59 -2.60756 -0.00014 0.00186 0.02350 0.02479 -2.58277 D60 1.20830 -0.00069 0.00248 -0.06682 -0.06264 1.14566 D61 -0.99714 0.00010 -0.00043 0.07340 0.07122 -0.92592 D62 -1.09011 -0.00071 -0.00150 0.03504 0.03337 -1.05674 D63 -1.53373 0.00035 -0.00049 0.03616 0.03618 -1.49755 D64 0.96613 -0.00211 -0.00540 0.01283 0.00765 0.97378 D65 -3.08205 -0.00321 0.00289 -0.01585 -0.01297 -3.09503 D66 3.05275 0.00091 -0.00087 0.04443 0.04323 3.09598 D67 2.60913 0.00196 0.00014 0.04555 0.04604 2.65517 D68 -1.17420 -0.00049 -0.00477 0.02222 0.01751 -1.15669 D69 1.06080 -0.00159 0.00352 -0.00646 -0.00311 1.05769 D70 1.02489 0.00016 -0.00048 0.03026 0.02948 1.05437 D71 0.58127 0.00121 0.00053 0.03138 0.03229 0.61357 D72 3.08113 -0.00124 -0.00438 0.00805 0.00376 3.08489 D73 -0.96705 -0.00234 0.00391 -0.02063 -0.01686 -0.98391 D74 1.02701 -0.00039 0.00077 -0.04123 -0.03983 0.98719 D75 -1.93514 -0.00225 0.00220 -0.07847 -0.07591 -2.01105 D76 1.01603 -0.00020 0.00130 -0.03171 -0.03102 0.98501 D77 -1.94612 -0.00207 0.00274 -0.06895 -0.06710 -2.01323 D78 -0.99745 -0.00027 0.00548 -0.02345 -0.01803 -1.01548 D79 2.32358 -0.00214 0.00691 -0.06069 -0.05411 2.26947 D80 3.07753 0.00205 -0.00324 0.00611 0.00331 3.08084 D81 0.11537 0.00019 -0.00181 -0.03113 -0.03277 0.08261 D82 -0.00173 -0.00045 -0.00148 -0.02469 -0.02641 -0.02814 D83 -2.92911 -0.00335 0.00014 -0.07391 -0.07380 -3.00291 D84 2.95376 0.00200 -0.00281 0.01622 0.01297 2.96673 D85 0.02639 -0.00089 -0.00119 -0.03300 -0.03442 -0.00803 D86 -1.01761 -0.00155 -0.00136 -0.01375 -0.01437 -1.03198 D87 -1.07149 0.00076 -0.00240 -0.00412 -0.00706 -1.07854 D88 0.99489 -0.00053 -0.00314 0.05308 0.04898 1.04388 D89 -3.09144 -0.00354 -0.00060 -0.09880 -0.09771 3.09403 D90 1.91501 0.00105 -0.00303 0.03466 0.03210 1.94711 D91 1.86113 0.00336 -0.00408 0.04429 0.03942 1.90055 D92 -2.35567 0.00207 -0.00482 0.10149 0.09546 -2.26022 D93 -0.15882 -0.00094 -0.00228 -0.05039 -0.05124 -0.21006 Item Value Threshold Converged? Maximum Force 0.027508 0.000450 NO RMS Force 0.002882 0.000300 NO Maximum Displacement 0.210775 0.001800 NO RMS Displacement 0.041935 0.001200 NO Predicted change in Energy=-1.179088D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.430015 1.170994 -0.181821 2 6 0 -0.084925 0.793127 -0.774061 3 6 0 -0.087205 -0.780733 -0.771199 4 6 0 -1.449237 -1.123203 -0.167739 5 8 0 -2.078866 0.028723 0.280257 6 1 0 0.013928 1.269593 -1.760475 7 1 0 -0.103040 -1.202343 -1.791073 8 8 0 -1.958315 -2.201185 -0.060559 9 8 0 -1.922272 2.257597 -0.075518 10 6 0 2.309991 -0.780720 -0.638700 11 6 0 2.372568 0.761752 -0.561513 12 6 0 1.081043 1.266125 0.126358 13 6 0 0.934056 0.595335 1.487092 14 6 0 0.896086 -0.720129 1.417912 15 6 0 0.968997 -1.268728 -0.016716 16 1 0 3.250394 1.100416 -0.002399 17 1 0 2.447182 1.200559 -1.563977 18 1 0 2.372081 -1.121035 -1.679985 19 1 0 3.148270 -1.237528 -0.105445 20 1 0 0.738411 1.163120 2.391643 21 1 0 0.671790 -1.365331 2.263201 22 1 0 0.981698 -2.367742 0.001792 23 1 0 1.053418 2.359175 0.164112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517497 0.000000 3 C 2.441259 1.573864 0.000000 4 C 2.294321 2.429258 1.528588 0.000000 5 O 1.392590 2.381533 2.393217 1.387107 0.000000 6 H 2.141691 1.099912 2.278757 3.225389 3.175552 7 H 3.159634 2.239764 1.103698 2.110385 3.116058 8 O 3.415465 3.603412 2.454332 1.196951 2.259021 9 O 1.197633 2.451220 3.617029 3.414979 2.262516 10 C 4.243297 2.868961 2.400855 3.804063 4.556505 11 C 3.843342 2.466867 2.910964 4.279522 4.589245 12 C 2.531686 1.547243 2.521912 3.492520 3.397038 13 C 2.950505 2.488022 2.834857 3.372228 3.294722 14 C 3.397975 2.838498 2.400571 2.859597 3.271907 15 C 3.425603 2.436302 1.386703 2.427311 3.325813 16 H 4.684378 3.437185 3.907601 5.201764 5.443292 17 H 4.116295 2.683567 3.313176 4.746728 5.025883 18 H 4.685491 3.243700 2.643820 4.109667 4.997541 19 H 5.173732 3.876100 3.334695 4.599350 5.392133 20 H 3.365241 3.291878 3.803128 4.069830 3.698899 21 H 4.102275 3.802172 3.182045 3.235251 3.666273 22 H 4.286342 3.425014 2.063654 2.736250 3.897132 23 H 2.774686 2.151395 3.469129 4.301206 3.905855 6 7 8 9 10 6 H 0.000000 7 H 2.474891 0.000000 8 O 4.338866 2.726611 0.000000 9 O 2.750292 4.268949 4.458953 0.000000 10 C 3.276288 2.707111 4.535461 5.240286 0.000000 11 C 2.694178 3.390888 5.271290 4.573773 1.545669 12 C 2.167691 3.342444 4.614637 3.169175 2.507030 13 C 3.442085 3.879895 4.310633 3.655609 2.881964 14 C 3.852186 3.395345 3.539351 4.363523 2.496487 15 C 3.224271 2.074130 3.072548 4.560467 1.556689 16 H 3.687027 4.443825 6.167220 5.301028 2.197250 17 H 2.442151 3.511288 5.765460 4.735501 2.190987 18 H 3.358938 2.478947 4.747799 5.694817 1.097244 19 H 4.341530 3.662458 5.196909 6.158506 1.093502 20 H 4.216195 4.878379 4.960260 3.789987 3.928276 21 H 4.854439 4.130867 3.607764 5.032333 3.383268 22 H 4.156004 2.397744 2.945388 5.461940 2.166386 23 H 2.443720 4.224283 5.469726 2.987051 3.475978 11 12 13 14 15 11 C 0.000000 12 C 1.547771 0.000000 13 C 2.508744 1.524192 0.000000 14 C 2.879947 2.376453 1.317829 0.000000 15 C 2.527779 2.541359 2.395285 1.537671 0.000000 16 H 1.094477 2.179478 2.799842 3.297641 3.289046 17 H 1.096838 2.174366 3.459027 3.871253 3.267480 18 H 2.189947 3.260090 3.878688 3.454888 2.181038 19 H 2.192448 3.255064 3.286078 2.767788 2.181302 20 H 3.398926 2.293366 1.085758 2.125945 3.430342 21 H 3.923791 3.414403 2.124933 1.086788 2.301235 22 H 3.470672 3.637358 3.314847 2.174248 1.099243 23 H 2.195097 1.094051 2.208088 3.328496 3.633388 16 17 18 19 20 16 H 0.000000 17 H 1.758893 0.000000 18 H 2.919002 2.325704 0.000000 19 H 2.342440 2.926279 1.759323 0.000000 20 H 3.470653 4.309087 4.946150 4.219713 0.000000 21 H 4.226352 4.937925 4.301091 3.429252 2.532588 22 H 4.144287 4.163177 2.513129 2.446000 4.270547 23 H 2.537500 2.504248 4.153484 4.171011 2.547876 21 22 23 21 H 0.000000 22 H 2.492958 0.000000 23 H 4.292291 4.730247 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.432596 1.162921 -0.197958 2 6 0 -0.074612 0.790266 -0.763473 3 6 0 -0.068433 -0.783562 -0.754739 4 6 0 -1.439669 -1.131280 -0.175617 5 8 0 -2.083810 0.018810 0.256174 6 1 0 0.040143 1.263656 -1.749646 7 1 0 -0.062859 -1.208979 -1.773140 8 8 0 -1.944829 -2.211635 -0.073941 9 8 0 -1.932630 2.247193 -0.104980 10 6 0 2.325822 -0.769931 -0.577359 11 6 0 2.378597 0.773132 -0.504811 12 6 0 1.071690 1.272934 0.156845 13 6 0 0.902841 0.606328 1.517099 14 6 0 0.873292 -0.709569 1.452163 15 6 0 0.976059 -1.263001 0.021226 16 1 0 3.243939 1.118642 0.069372 17 1 0 2.469622 1.208673 -1.507344 18 1 0 2.409268 -1.113706 -1.616012 19 1 0 3.156412 -1.220187 -0.026782 20 1 0 0.687200 1.176337 2.415686 21 1 0 0.636677 -1.352895 2.295521 22 1 0 0.994356 -2.361854 0.044098 23 1 0 1.037451 2.365947 0.189967 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2942799 0.9199186 0.6805377 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 838.1282489987 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274985880. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.737063635 A.U. after 14 cycles Convg = 0.3828D-08 -V/T = 2.0085 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 0.000283749 -0.001150325 0.000325995 2 6 -0.004541351 -0.008120607 -0.002042135 3 6 -0.088656606 0.047684050 -0.063331904 4 6 -0.001615111 0.001549200 0.000486858 5 8 -0.004892243 0.001123949 -0.005043156 6 1 -0.001172726 -0.004930670 0.001559391 7 1 0.002166353 0.003239170 0.001580288 8 8 0.000324362 -0.001054398 0.002184722 9 8 0.000524797 -0.000225807 0.001507527 10 6 0.004049599 -0.001983234 -0.001154975 11 6 0.001697595 0.001991639 -0.000040301 12 6 0.002347768 0.009862629 0.003520234 13 6 -0.003264606 0.023396264 -0.005569888 14 6 -0.006275222 -0.022140981 -0.006009453 15 6 0.091606840 -0.050008598 0.065951696 16 1 -0.000450692 -0.000248626 0.000720582 17 1 -0.000204138 0.000722490 0.000395554 18 1 -0.000359813 -0.000630914 0.000081295 19 1 -0.000353648 -0.000302818 0.000478073 20 1 0.004658463 0.001672890 0.000632882 21 1 0.003934834 -0.001607172 -0.000383243 22 1 -0.001631943 0.001484297 0.000348292 23 1 0.001823741 -0.000322428 0.003801668 ------------------------------------------------------------------- Cartesian Forces: Max 0.091606840 RMS 0.021181222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.056572724 RMS 0.006686268 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 5 DE= 1.36D-02 DEPred=-1.18D-02 R=-1.16D+00 Trust test=-1.16D+00 RLast= 7.74D-01 DXMaxT set to 7.14D-01 ITU= -1 0 1 1 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.66769. Iteration 1 RMS(Cart)= 0.02511849 RMS(Int)= 0.00499909 Iteration 2 RMS(Cart)= 0.00551843 RMS(Int)= 0.00022909 Iteration 3 RMS(Cart)= 0.00001612 RMS(Int)= 0.00022842 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022842 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86765 0.00190 0.00731 0.00000 0.00736 2.87501 R2 2.63161 -0.00166 -0.00085 0.00000 -0.00075 2.63086 R3 2.26320 -0.00029 -0.00126 0.00000 -0.00126 2.26193 R4 2.97417 -0.00623 -0.04636 0.00000 -0.04638 2.92779 R5 2.07853 -0.00759 -0.00514 0.00000 -0.00522 2.07331 R6 2.92387 0.01890 0.00767 0.00000 0.00771 2.93157 R7 2.88861 0.00307 -0.00277 0.00000 -0.00286 2.88575 R8 2.08569 -0.01720 -0.01836 0.00000 -0.01854 2.06715 R9 2.62049 0.05657 0.29572 0.00000 0.29602 2.91651 R10 3.89974 0.02511 0.19629 0.00000 0.19604 4.09578 R11 2.62125 -0.00064 0.00323 0.00000 0.00328 2.62453 R12 2.26191 0.00101 0.00102 0.00000 0.00102 2.26293 R13 4.09634 0.00529 -0.03344 0.00000 -0.03340 4.06294 R14 3.91954 0.02230 0.15771 0.00000 0.15775 4.07728 R15 2.92089 0.00619 0.01628 0.00000 0.01634 2.93723 R16 2.94172 0.00126 -0.01251 0.00000 -0.01258 2.92913 R17 2.07349 0.00010 -0.00009 0.00000 -0.00009 2.07340 R18 2.06642 0.00009 0.00076 0.00000 0.00076 2.06718 R19 2.92486 0.00441 0.00479 0.00000 0.00491 2.92977 R20 2.06826 -0.00007 0.00031 0.00000 0.00031 2.06857 R21 2.07272 -0.00009 -0.00012 0.00000 -0.00012 2.07260 R22 2.88031 -0.00364 -0.03252 0.00000 -0.03236 2.84795 R23 2.06746 -0.00024 -0.00092 0.00000 -0.00092 2.06654 R24 2.49034 0.02411 0.06915 0.00000 0.06901 2.55935 R25 2.05178 0.00056 0.00170 0.00000 0.00170 2.05349 R26 2.90578 -0.00721 -0.04431 0.00000 -0.04459 2.86119 R27 2.05373 -0.00016 -0.00115 0.00000 -0.00115 2.05259 R28 2.07727 -0.01824 -0.01163 0.00000 -0.01143 2.06584 A1 1.91585 0.00231 0.00806 0.00000 0.00814 1.92398 A2 2.24579 -0.00078 -0.00290 0.00000 -0.00292 2.24287 A3 2.12145 -0.00151 -0.00510 0.00000 -0.00512 2.11633 A4 1.82039 -0.00123 -0.00693 0.00000 -0.00699 1.81340 A5 1.89843 0.00046 0.02471 0.00000 0.02474 1.92316 A6 1.94413 0.00379 -0.01171 0.00000 -0.01178 1.93234 A7 2.02077 -0.00118 -0.00788 0.00000 -0.00797 2.01280 A8 1.88151 0.00267 0.02804 0.00000 0.02816 1.90966 A9 1.79882 0.00145 0.01571 0.00000 0.01591 1.81473 A10 1.96096 0.00751 0.05331 0.00000 0.05407 2.01503 A11 1.93028 -0.00360 -0.02795 0.00000 -0.02781 1.90248 A12 2.44800 -0.01057 -0.04969 0.00000 -0.04972 2.39829 A13 1.84049 0.00296 0.03658 0.00000 0.03785 1.87834 A14 1.96604 0.00372 -0.00762 0.00000 -0.00762 1.95842 A15 1.71263 0.00512 0.00530 0.00000 0.00531 1.71794 A16 1.63062 -0.00356 -0.04560 0.00000 -0.04567 1.58495 A17 1.92400 -0.00011 -0.00217 0.00000 -0.00229 1.92171 A18 2.23457 0.00034 0.00707 0.00000 0.00718 2.24175 A19 2.12461 -0.00024 -0.00513 0.00000 -0.00502 2.11959 A20 1.94177 -0.00169 -0.01466 0.00000 -0.01463 1.92713 A21 1.90473 -0.00173 0.00231 0.00000 0.00212 1.90685 A22 1.93330 -0.00253 -0.00386 0.00000 -0.00378 1.92951 A23 1.94067 0.00419 0.00978 0.00000 0.00981 1.95048 A24 1.90784 0.00258 -0.00013 0.00000 -0.00005 1.90778 A25 1.91195 -0.00228 -0.00522 0.00000 -0.00517 1.90677 A26 1.86486 -0.00019 -0.00318 0.00000 -0.00321 1.86165 A27 1.88979 0.00439 0.01148 0.00000 0.01151 1.90129 A28 1.94633 -0.00226 -0.00419 0.00000 -0.00417 1.94216 A29 1.93516 0.00005 0.00242 0.00000 0.00241 1.93757 A30 1.91920 0.00066 0.00676 0.00000 0.00679 1.92599 A31 1.90984 -0.00397 -0.01209 0.00000 -0.01212 1.89772 A32 1.86350 0.00097 -0.00494 0.00000 -0.00494 1.85856 A33 1.84477 0.00199 0.00650 0.00000 0.00634 1.85111 A34 1.88844 0.00437 0.01106 0.00000 0.01103 1.89947 A35 1.88229 -0.00151 -0.03191 0.00000 -0.03179 1.85049 A36 1.59526 0.00255 -0.00575 0.00000 -0.00580 1.58946 A37 2.38958 0.00241 0.01873 0.00000 0.01875 2.40833 A38 1.58681 0.00072 -0.02855 0.00000 -0.02866 1.55814 A39 1.91115 -0.00522 0.00127 0.00000 0.00152 1.91267 A40 1.94119 0.00124 0.00640 0.00000 0.00641 1.94759 A41 1.98936 -0.00046 0.00611 0.00000 0.00598 1.99535 A42 1.97710 0.00148 0.00692 0.00000 0.00704 1.98415 A43 2.13057 -0.00256 -0.01235 0.00000 -0.01236 2.11821 A44 2.16584 0.00119 0.00168 0.00000 0.00170 2.16753 A45 1.98640 -0.00310 -0.00151 0.00000 -0.00176 1.98464 A46 2.16244 0.00204 -0.00273 0.00000 -0.00249 2.15995 A47 2.12192 0.00107 -0.00120 0.00000 -0.00095 2.12097 A48 1.90542 -0.00234 -0.03058 0.00000 -0.03060 1.87482 A49 1.92405 -0.00168 -0.04055 0.00000 -0.04079 1.88326 A50 1.66434 0.00067 -0.01402 0.00000 -0.01428 1.65005 A51 2.43753 -0.00717 -0.05500 0.00000 -0.05480 2.38273 A52 1.62320 -0.00196 -0.02858 0.00000 -0.02887 1.59432 A53 1.87736 0.00267 0.03031 0.00000 0.03088 1.90823 A54 1.88620 0.00798 0.04496 0.00000 0.04604 1.93224 A55 1.91935 0.00148 0.03299 0.00000 0.03431 1.95366 D1 0.12238 0.00054 0.01803 0.00000 0.01797 0.14035 D2 2.28842 -0.00133 0.01791 0.00000 0.01772 2.30614 D3 -1.90257 -0.00370 -0.00539 0.00000 -0.00554 -1.90811 D4 -3.03440 0.00153 0.02947 0.00000 0.02949 -3.00490 D5 -0.86836 -0.00034 0.02934 0.00000 0.02925 -0.83911 D6 1.22384 -0.00271 0.00604 0.00000 0.00598 1.22982 D7 -0.20987 0.00222 -0.00482 0.00000 -0.00487 -0.21474 D8 2.94564 0.00131 -0.01530 0.00000 -0.01544 2.93020 D9 -0.00179 -0.00250 -0.02075 0.00000 -0.02063 -0.02242 D10 1.97091 0.00494 0.06031 0.00000 0.05991 2.03083 D11 -2.10715 -0.00593 -0.00689 0.00000 -0.00700 -2.11415 D12 -2.10325 -0.00385 -0.00671 0.00000 -0.00670 -2.10995 D13 -2.08689 -0.00155 -0.04219 0.00000 -0.04203 -2.12892 D14 -0.11419 0.00589 0.03887 0.00000 0.03851 -0.07568 D15 2.09093 -0.00498 -0.02833 0.00000 -0.02840 2.06253 D16 2.09483 -0.00290 -0.02815 0.00000 -0.02810 2.06673 D17 2.06644 0.00248 -0.02479 0.00000 -0.02470 2.04174 D18 -2.24405 0.00991 0.05627 0.00000 0.05585 -2.18820 D19 -0.03893 -0.00095 -0.01093 0.00000 -0.01107 -0.04999 D20 -0.03503 0.00113 -0.01076 0.00000 -0.01077 -0.04579 D21 3.09835 0.00035 0.01105 0.00000 0.01104 3.10939 D22 1.05247 0.00326 0.00058 0.00000 0.00047 1.05294 D23 -1.10710 0.00209 0.00601 0.00000 0.00597 -1.10113 D24 1.11122 -0.00169 0.00979 0.00000 0.00972 1.12095 D25 -0.93466 0.00122 -0.00069 0.00000 -0.00085 -0.93551 D26 -3.09423 0.00005 0.00475 0.00000 0.00465 -3.08958 D27 -0.12013 0.00396 0.01886 0.00000 0.01864 -0.10149 D28 3.02544 0.00486 -0.00282 0.00000 -0.00300 3.02244 D29 -2.17935 -0.00626 -0.06798 0.00000 -0.06782 -2.24716 D30 0.96623 -0.00536 -0.08966 0.00000 -0.08946 0.87677 D31 1.96061 0.00240 -0.00881 0.00000 -0.00871 1.95189 D32 -1.17700 0.00330 -0.03049 0.00000 -0.03036 -1.20736 D33 2.43073 -0.00452 -0.02753 0.00000 -0.02764 2.40309 D34 -0.70688 -0.00362 -0.04921 0.00000 -0.04928 -0.75616 D35 -1.06161 0.00087 0.01206 0.00000 0.01235 -1.04926 D36 0.99705 0.00171 0.00929 0.00000 0.00924 1.00629 D37 -3.06414 -0.00090 0.01435 0.00000 0.01446 -3.04968 D38 -1.00549 -0.00006 0.01157 0.00000 0.01136 -0.99413 D39 0.20951 -0.00432 -0.01102 0.00000 -0.01099 0.19852 D40 -2.93577 -0.00515 0.00883 0.00000 0.00891 -2.92686 D41 0.01265 -0.00385 -0.02203 0.00000 -0.02210 -0.00945 D42 2.12640 -0.00155 -0.00858 0.00000 -0.00862 2.11779 D43 -2.08270 -0.00177 -0.01591 0.00000 -0.01595 -2.09864 D44 2.11391 -0.00334 -0.02313 0.00000 -0.02317 2.09074 D45 -2.05552 -0.00104 -0.00968 0.00000 -0.00969 -2.06521 D46 0.01857 -0.00127 -0.01701 0.00000 -0.01702 0.00155 D47 -2.09838 -0.00253 -0.02334 0.00000 -0.02334 -2.12172 D48 0.01538 -0.00023 -0.00989 0.00000 -0.00986 0.00552 D49 2.08946 -0.00045 -0.01722 0.00000 -0.01719 2.07228 D50 1.10496 -0.00178 -0.01710 0.00000 -0.01723 1.08774 D51 1.57196 -0.00662 -0.02679 0.00000 -0.02661 1.54535 D52 -0.98280 0.00001 0.03159 0.00000 0.03127 -0.95153 D53 -3.05438 -0.00750 -0.05779 0.00000 -0.05737 -3.11175 D54 -1.01186 0.00080 -0.01371 0.00000 -0.01386 -1.02572 D55 -0.54486 -0.00404 -0.02340 0.00000 -0.02324 -0.56811 D56 -3.09962 0.00259 0.03498 0.00000 0.03464 -3.06498 D57 1.11199 -0.00492 -0.05440 0.00000 -0.05401 1.05797 D58 -3.04977 0.00086 -0.00687 0.00000 -0.00704 -3.05680 D59 -2.58277 -0.00399 -0.01656 0.00000 -0.01642 -2.59919 D60 1.14566 0.00264 0.04183 0.00000 0.04146 1.18712 D61 -0.92592 -0.00486 -0.04755 0.00000 -0.04718 -0.97311 D62 -1.05674 -0.00167 -0.02228 0.00000 -0.02225 -1.07899 D63 -1.49755 0.00015 -0.02416 0.00000 -0.02428 -1.52183 D64 0.97378 0.00195 -0.00511 0.00000 -0.00512 0.96866 D65 -3.09503 -0.00166 0.00866 0.00000 0.00863 -3.08640 D66 3.09598 -0.00208 -0.02887 0.00000 -0.02880 3.06718 D67 2.65517 -0.00026 -0.03074 0.00000 -0.03083 2.62434 D68 -1.15669 0.00154 -0.01169 0.00000 -0.01167 -1.16836 D69 1.05769 -0.00207 0.00208 0.00000 0.00208 1.05977 D70 1.05437 -0.00130 -0.01968 0.00000 -0.01962 1.03475 D71 0.61357 0.00051 -0.02156 0.00000 -0.02165 0.59191 D72 3.08489 0.00231 -0.00251 0.00000 -0.00249 3.08240 D73 -0.98391 -0.00130 0.01126 0.00000 0.01125 -0.97266 D74 0.98719 0.00168 0.02659 0.00000 0.02643 1.01362 D75 -2.01105 0.00081 0.05068 0.00000 0.05059 -1.96046 D76 0.98501 -0.00082 0.02072 0.00000 0.02086 1.00587 D77 -2.01323 -0.00169 0.04481 0.00000 0.04502 -1.96821 D78 -1.01548 -0.00030 0.01204 0.00000 0.01201 -1.00347 D79 2.26947 -0.00117 0.03613 0.00000 0.03617 2.30564 D80 3.08084 0.00255 -0.00221 0.00000 -0.00230 3.07854 D81 0.08261 0.00168 0.02188 0.00000 0.02186 0.10446 D82 -0.02814 0.00343 0.01763 0.00000 0.01768 -0.01046 D83 -3.00291 0.00331 0.04928 0.00000 0.04929 -2.95362 D84 2.96673 0.00396 -0.00866 0.00000 -0.00858 2.95816 D85 -0.00803 0.00385 0.02298 0.00000 0.02303 0.01500 D86 -1.03198 0.00136 0.00960 0.00000 0.00945 -1.02254 D87 -1.07854 0.00156 0.00471 0.00000 0.00482 -1.07372 D88 1.04388 -0.00082 -0.03271 0.00000 -0.03250 1.01138 D89 3.09403 0.01105 0.06524 0.00000 0.06489 -3.12426 D90 1.94711 0.00159 -0.02143 0.00000 -0.02153 1.92558 D91 1.90055 0.00179 -0.02632 0.00000 -0.02616 1.87439 D92 -2.26022 -0.00059 -0.06374 0.00000 -0.06348 -2.32370 D93 -0.21006 0.01128 0.03421 0.00000 0.03391 -0.17614 Item Value Threshold Converged? Maximum Force 0.056573 0.000450 NO RMS Force 0.006686 0.000300 NO Maximum Displacement 0.140214 0.001800 NO RMS Displacement 0.028005 0.001200 NO Predicted change in Energy=-7.593967D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.435099 1.181378 -0.168889 2 6 0 -0.096128 0.788897 -0.775309 3 6 0 -0.139049 -0.759604 -0.801634 4 6 0 -1.489131 -1.101849 -0.175454 5 8 0 -2.103361 0.051556 0.294932 6 1 0 0.033169 1.271477 -1.752105 7 1 0 -0.110706 -1.213842 -1.796349 8 8 0 -2.016549 -2.172895 -0.082319 9 8 0 -1.914197 2.273225 -0.063728 10 6 0 2.348231 -0.788429 -0.630117 11 6 0 2.372503 0.764121 -0.560160 12 6 0 1.074169 1.257048 0.129035 13 6 0 0.938328 0.600935 1.478968 14 6 0 0.929301 -0.752410 1.427627 15 6 0 1.043195 -1.309242 0.024276 16 1 0 3.252066 1.123562 -0.016641 17 1 0 2.426473 1.202273 -1.564164 18 1 0 2.391798 -1.127770 -1.672611 19 1 0 3.208902 -1.230763 -0.120008 20 1 0 0.703840 1.179863 2.368172 21 1 0 0.672571 -1.386694 2.271170 22 1 0 1.015523 -2.402048 0.015030 23 1 0 1.020190 2.349050 0.151469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521391 0.000000 3 C 2.418166 1.549319 0.000000 4 C 2.283877 2.423882 1.527074 0.000000 5 O 1.392193 2.391248 2.391434 1.388843 0.000000 6 H 2.161134 1.097147 2.249076 3.230465 3.200519 7 H 3.184293 2.248044 1.093889 2.130703 3.153626 8 O 3.405397 3.597286 2.457604 1.197491 2.257883 9 O 1.196964 2.452539 3.590781 3.403570 2.258370 10 C 4.290275 2.912719 2.493353 3.876892 4.623630 11 C 3.850329 2.478113 2.947531 4.306050 4.612189 12 C 2.528025 1.551321 2.530796 3.496801 3.402562 13 C 2.947118 2.487407 2.865825 3.395459 3.309928 14 C 3.446562 2.877509 2.472049 2.922462 3.335625 15 C 3.518870 2.517853 1.543350 2.548642 3.438871 16 H 4.689994 3.449345 3.957548 5.239907 5.470545 17 H 4.105967 2.675199 3.318481 4.750731 5.029889 18 H 4.715770 3.266274 2.701727 4.159778 5.046631 19 H 5.233313 3.928317 3.448968 4.700129 5.480571 20 H 3.318394 3.267151 3.810468 4.060217 3.667666 21 H 4.122033 3.821666 3.239459 3.277203 3.698631 22 H 4.345150 3.470236 2.167395 2.828444 3.978185 23 H 2.737614 2.130530 3.451951 4.279285 3.880158 6 7 8 9 10 6 H 0.000000 7 H 2.489873 0.000000 8 O 4.342031 2.736772 0.000000 9 O 2.765204 4.291176 4.447337 0.000000 10 C 3.295691 2.754531 4.611739 5.278524 0.000000 11 C 2.674066 3.406880 5.302658 4.571612 1.554316 12 C 2.150018 3.349079 4.621874 3.162294 2.526563 13 C 3.421808 3.888648 4.343161 3.648748 2.892473 14 C 3.874256 3.418852 3.602186 4.411812 2.499794 15 C 3.291776 2.157606 3.181084 4.646287 1.550031 16 H 3.659919 4.465317 6.215244 5.292846 2.202041 17 H 2.401669 3.511239 5.773047 4.715895 2.200332 18 H 3.365388 2.507039 4.801546 5.718117 1.097198 19 H 4.360072 3.718898 5.309838 6.207032 1.093904 20 H 4.175509 4.872016 4.964515 3.736803 3.945622 21 H 4.864303 4.145854 3.659015 5.053526 3.403413 22 H 4.193158 2.441581 3.042278 5.517939 2.189998 23 H 2.399785 4.215106 5.452012 2.943244 3.495475 11 12 13 14 15 11 C 0.000000 12 C 1.550367 0.000000 13 C 2.498306 1.507069 0.000000 14 C 2.886866 2.396925 1.354349 0.000000 15 C 2.531296 2.568614 2.403310 1.514076 0.000000 16 H 1.094642 2.186841 2.804170 3.316688 3.286232 17 H 1.096774 2.167637 3.440470 3.874677 3.277851 18 H 2.194806 3.266410 3.877299 3.448372 2.175106 19 H 2.207455 3.287599 3.326763 2.796529 2.171927 20 H 3.395940 2.270867 1.086658 2.160818 3.435790 21 H 3.941092 3.426280 2.156126 1.086182 2.278572 22 H 3.492401 3.661342 3.341704 2.173516 1.093196 23 H 2.201628 1.093565 2.196557 3.354980 3.660575 16 17 18 19 20 16 H 0.000000 17 H 1.755741 0.000000 18 H 2.924175 2.332824 0.000000 19 H 2.356988 2.935549 1.757511 0.000000 20 H 3.490553 4.293161 4.949980 4.275218 0.000000 21 H 4.264887 4.948607 4.310010 3.489272 2.568579 22 H 4.175291 4.180403 2.523103 2.490192 4.297035 23 H 2.551735 2.497223 4.158949 4.204666 2.526034 21 22 23 21 H 0.000000 22 H 2.497745 0.000000 23 H 4.309264 4.753059 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.453389 1.146932 -0.182625 2 6 0 -0.097345 0.780636 -0.767091 3 6 0 -0.106766 -0.768528 -0.786898 4 6 0 -1.458517 -1.136937 -0.179444 5 8 0 -2.104275 0.005050 0.276347 6 1 0 0.036328 1.261670 -1.744061 7 1 0 -0.053726 -1.226329 -1.778966 8 8 0 -1.964274 -2.218631 -0.089273 9 8 0 -1.957238 2.228700 -0.089704 10 6 0 2.377692 -0.743296 -0.577997 11 6 0 2.367728 0.809704 -0.514862 12 6 0 1.048911 1.277649 0.152514 13 6 0 0.906778 0.624587 1.503279 14 6 0 0.927445 -0.728849 1.458065 15 6 0 1.074362 -1.289142 0.059168 16 1 0 3.231112 1.190250 0.040109 17 1 0 2.427458 1.244590 -1.519959 18 1 0 2.444216 -1.086106 -1.618141 19 1 0 3.239828 -1.164882 -0.053008 20 1 0 0.646590 1.202175 2.386183 21 1 0 0.671635 -1.364856 2.300589 22 1 0 1.070190 -2.382320 0.054559 23 1 0 0.971279 2.368329 0.169088 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2909101 0.9002696 0.6697817 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 832.6790365892 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274985880. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.753291247 A.U. after 13 cycles Convg = 0.5276D-08 -V/T = 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001163824 0.001280819 -0.002325566 2 6 -0.005108380 -0.008391712 -0.001753353 3 6 -0.006812865 0.005860843 -0.002387980 4 6 0.001136621 -0.001355971 -0.001500133 5 8 0.000597092 0.000939535 -0.005914624 6 1 -0.004245957 -0.003074098 0.000245295 7 1 -0.000328539 0.003258614 -0.002535300 8 8 0.001402022 -0.001040250 0.002323308 9 8 0.000835488 0.001905697 0.002195480 10 6 -0.000105137 0.000450263 -0.002495872 11 6 0.001515857 0.000329750 -0.001084164 12 6 0.004632378 0.007986903 -0.000594594 13 6 -0.005606041 -0.015690032 -0.000560656 14 6 -0.005825357 0.017728069 -0.001197972 15 6 0.006715115 -0.009059352 0.008264059 16 1 -0.001233139 -0.000146852 0.001446314 17 1 0.000495429 -0.000515132 -0.000344370 18 1 -0.000042993 -0.000393802 0.000227020 19 1 -0.000025670 0.000997190 0.000908938 20 1 0.004268294 -0.000495686 0.001061588 21 1 0.004902007 -0.000521390 0.001047269 22 1 -0.000012431 -0.000424242 0.000114197 23 1 0.004010029 0.000370836 0.004861117 ------------------------------------------------------------------- Cartesian Forces: Max 0.017728069 RMS 0.004354469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.012410401 RMS 0.001629642 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 5 7 ITU= 0 -1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00608 0.00715 0.01068 0.01194 0.01712 Eigenvalues --- 0.01840 0.01950 0.02121 0.02675 0.02787 Eigenvalues --- 0.02863 0.03269 0.03715 0.03789 0.04016 Eigenvalues --- 0.04482 0.04723 0.04802 0.05134 0.05491 Eigenvalues --- 0.05844 0.07150 0.07250 0.07291 0.07438 Eigenvalues --- 0.07987 0.08273 0.08344 0.09288 0.09578 Eigenvalues --- 0.10220 0.12011 0.12898 0.15115 0.15721 Eigenvalues --- 0.16038 0.18431 0.21544 0.23832 0.24938 Eigenvalues --- 0.24991 0.26573 0.26947 0.28117 0.28592 Eigenvalues --- 0.30258 0.31313 0.31978 0.33830 0.33891 Eigenvalues --- 0.34004 0.34195 0.34268 0.35123 0.35183 Eigenvalues --- 0.35216 0.38100 0.38310 0.41934 0.43072 Eigenvalues --- 0.45265 1.03842 1.04002 RFO step: Lambda=-1.03563249D-02 EMin= 6.08036247D-03 Quartic linear search produced a step of -0.01317. Iteration 1 RMS(Cart)= 0.05926910 RMS(Int)= 0.00270376 Iteration 2 RMS(Cart)= 0.00307138 RMS(Int)= 0.00067851 Iteration 3 RMS(Cart)= 0.00000710 RMS(Int)= 0.00067848 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067848 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87501 -0.00100 0.00005 0.00060 0.00087 2.87588 R2 2.63086 -0.00120 -0.00001 -0.00919 -0.00935 2.62151 R3 2.26193 0.00160 -0.00001 0.00465 0.00465 2.26658 R4 2.92779 -0.00240 -0.00030 -0.03661 -0.03672 2.89107 R5 2.07331 -0.00350 -0.00003 -0.01699 -0.01758 2.05573 R6 2.93157 0.00732 0.00005 0.22549 0.22488 3.15645 R7 2.88575 -0.00257 -0.00002 -0.01943 -0.01953 2.86622 R8 2.06715 -0.00094 -0.00012 0.00612 0.00624 2.07339 R9 2.91651 0.00466 0.00193 0.07885 0.08069 2.99720 R10 4.09578 0.00203 0.00129 0.06032 0.06150 4.15728 R11 2.62453 0.00007 0.00002 0.00151 0.00125 2.62578 R12 2.26293 0.00049 0.00001 0.00117 0.00117 2.26410 R13 4.06294 0.00355 -0.00022 0.15692 0.15753 4.22048 R14 4.07728 0.00309 0.00103 0.08020 0.08115 4.15843 R15 2.93723 -0.00187 0.00011 -0.00712 -0.00756 2.92967 R16 2.92913 0.00035 -0.00008 0.00248 0.00224 2.93138 R17 2.07340 -0.00010 0.00000 0.00027 0.00027 2.07368 R18 2.06718 0.00001 0.00000 -0.00149 -0.00148 2.06570 R19 2.92977 -0.00005 0.00003 -0.00265 -0.00284 2.92693 R20 2.06857 -0.00032 0.00000 -0.00437 -0.00437 2.06420 R21 2.07260 0.00013 0.00000 0.00270 0.00270 2.07531 R22 2.84795 0.00240 -0.00022 -0.01080 -0.01060 2.83735 R23 2.06654 0.00027 -0.00001 0.00523 0.00523 2.07177 R24 2.55935 -0.01241 0.00046 -0.05799 -0.05694 2.50241 R25 2.05349 -0.00031 0.00001 -0.00320 -0.00318 2.05030 R26 2.86119 0.00151 -0.00029 -0.01585 -0.01604 2.84515 R27 2.05259 -0.00004 -0.00001 0.00024 0.00023 2.05282 R28 2.06584 -0.00103 -0.00008 -0.00215 -0.00211 2.06374 A1 1.92398 -0.00208 0.00005 -0.02116 -0.02251 1.90147 A2 2.24287 0.00051 -0.00002 -0.00077 -0.00014 2.24272 A3 2.11633 0.00157 -0.00003 0.02189 0.02250 2.13883 A4 1.81340 0.00122 -0.00004 0.01909 0.01819 1.83159 A5 1.92316 -0.00174 0.00016 -0.06610 -0.06568 1.85749 A6 1.93234 0.00114 -0.00008 0.05752 0.05779 1.99013 A7 2.01280 0.00091 -0.00005 0.02726 0.02778 2.04058 A8 1.90966 -0.00124 0.00018 -0.01387 -0.01443 1.89524 A9 1.81473 0.00062 0.00010 0.00815 0.00737 1.82210 A10 2.01503 -0.00027 0.00034 -0.01877 -0.01843 1.99660 A11 1.90248 -0.00049 -0.00019 0.00483 0.00477 1.90725 A12 2.39829 -0.00085 -0.00033 -0.00271 -0.00275 2.39554 A13 1.87834 0.00010 0.00022 -0.00842 -0.00775 1.87059 A14 1.95842 0.00033 -0.00005 0.00992 0.01025 1.96867 A15 1.71794 -0.00002 0.00003 0.00197 0.00245 1.72039 A16 1.58495 0.00055 -0.00030 0.01850 0.01810 1.60305 A17 1.92171 -0.00130 -0.00001 -0.00762 -0.00953 1.91218 A18 2.24175 0.00011 0.00004 -0.00608 -0.00533 2.23642 A19 2.11959 0.00119 -0.00004 0.01322 0.01395 2.13354 A20 1.92713 0.00187 -0.00010 0.02783 0.02510 1.95224 A21 1.90685 -0.00019 0.00002 0.01592 0.01597 1.92282 A22 1.92951 0.00068 -0.00003 0.01727 0.01679 1.94631 A23 1.95048 -0.00075 0.00006 -0.03323 -0.03292 1.91756 A24 1.90778 0.00024 0.00000 0.00216 0.00193 1.90971 A25 1.90677 -0.00017 -0.00003 -0.01183 -0.01215 1.89463 A26 1.86165 0.00021 -0.00002 0.00962 0.00982 1.87146 A27 1.90129 -0.00035 0.00007 -0.00014 -0.00024 1.90105 A28 1.94216 -0.00009 -0.00003 -0.00190 -0.00254 1.93962 A29 1.93757 0.00027 0.00002 -0.00438 -0.00465 1.93292 A30 1.92599 -0.00087 0.00004 -0.04275 -0.04256 1.88343 A31 1.89772 0.00077 -0.00008 0.03379 0.03364 1.93136 A32 1.85856 0.00030 -0.00003 0.01597 0.01642 1.87498 A33 1.85111 0.00071 0.00004 -0.00501 -0.00501 1.84610 A34 1.89947 -0.00038 0.00007 -0.02166 -0.02175 1.87773 A35 1.85049 0.00184 -0.00021 0.09725 0.09729 1.94779 A36 1.58946 0.00145 -0.00004 0.02546 0.02492 1.61438 A37 2.40833 -0.00178 0.00012 -0.04428 -0.04392 2.36441 A38 1.55814 0.00242 -0.00019 0.08949 0.09066 1.64880 A39 1.91267 -0.00078 0.00001 -0.01022 -0.01030 1.90237 A40 1.94759 -0.00114 0.00004 -0.02931 -0.03070 1.91689 A41 1.99535 -0.00008 0.00004 -0.02616 -0.02704 1.96830 A42 1.98415 0.00101 0.00004 0.01065 0.01114 1.99529 A43 2.11821 0.00052 -0.00008 0.02164 0.01908 2.13730 A44 2.16753 -0.00125 0.00001 -0.01657 -0.01922 2.14831 A45 1.98464 0.00189 -0.00001 0.02959 0.02876 2.01340 A46 2.15995 -0.00110 -0.00002 -0.00959 -0.01303 2.14692 A47 2.12097 -0.00043 -0.00001 0.00304 -0.00032 2.12065 A48 1.87482 0.00058 -0.00020 -0.00491 -0.00500 1.86981 A49 1.88326 0.00005 -0.00026 0.01362 0.01325 1.89651 A50 1.65005 0.00015 -0.00009 -0.01658 -0.01666 1.63340 A51 2.38273 -0.00046 -0.00036 0.00652 0.00520 2.38793 A52 1.59432 0.00006 -0.00018 0.01095 0.01064 1.60497 A53 1.90823 -0.00086 0.00019 -0.01995 -0.01939 1.88885 A54 1.93224 0.00003 0.00028 -0.00718 -0.00698 1.92526 A55 1.95366 0.00113 0.00020 0.02322 0.02302 1.97668 D1 0.14035 -0.00073 0.00012 -0.05816 -0.05742 0.08293 D2 2.30614 0.00016 0.00012 -0.05004 -0.04938 2.25677 D3 -1.90811 -0.00049 -0.00003 -0.07980 -0.08063 -1.98874 D4 -3.00490 -0.00128 0.00019 -0.07349 -0.07275 -3.07765 D5 -0.83911 -0.00040 0.00019 -0.06537 -0.06470 -0.90382 D6 1.22982 -0.00105 0.00004 -0.09513 -0.09596 1.13386 D7 -0.21474 0.00138 -0.00003 0.11285 0.11273 -0.10201 D8 2.93020 0.00189 -0.00010 0.12693 0.12701 3.05721 D9 -0.02242 -0.00027 -0.00014 -0.01319 -0.01356 -0.03598 D10 2.03083 0.00011 0.00040 -0.02804 -0.02786 2.00297 D11 -2.11415 -0.00075 -0.00004 -0.03146 -0.03196 -2.14611 D12 -2.10995 -0.00033 -0.00004 -0.02550 -0.02558 -2.13554 D13 -2.12892 0.00052 -0.00028 0.04022 0.03996 -2.08896 D14 -0.07568 0.00091 0.00026 0.02537 0.02566 -0.05002 D15 2.06253 0.00004 -0.00018 0.02195 0.02155 2.08409 D16 2.06673 0.00047 -0.00019 0.02791 0.02793 2.09466 D17 2.04174 0.00112 -0.00016 0.05719 0.05682 2.09856 D18 -2.18820 0.00151 0.00037 0.04233 0.04252 -2.14568 D19 -0.04999 0.00064 -0.00007 0.03891 0.03841 -0.01158 D20 -0.04579 0.00106 -0.00007 0.04487 0.04480 -0.00100 D21 3.10939 0.00144 0.00007 0.01571 0.01544 3.12483 D22 1.05294 0.00216 0.00001 0.04133 0.04061 1.09355 D23 -1.10113 0.00138 0.00004 0.02688 0.02677 -1.07436 D24 1.12095 0.00005 0.00006 -0.03119 -0.03118 1.08977 D25 -0.93551 0.00077 0.00000 -0.00558 -0.00601 -0.94152 D26 -3.08958 -0.00001 0.00003 -0.02002 -0.01985 -3.10942 D27 -0.10149 0.00117 0.00013 0.08049 0.08014 -0.02135 D28 3.02244 0.00113 -0.00002 0.04926 0.04895 3.07139 D29 -2.24716 0.00110 -0.00045 0.10216 0.10146 -2.14570 D30 0.87677 0.00106 -0.00059 0.07093 0.07027 0.94704 D31 1.95189 0.00111 -0.00006 0.09595 0.09550 2.04740 D32 -1.20736 0.00107 -0.00020 0.06472 0.06431 -1.14305 D33 2.40309 0.00051 -0.00018 0.08327 0.08278 2.48587 D34 -0.75616 0.00047 -0.00032 0.05204 0.05159 -0.70457 D35 -1.04926 -0.00077 0.00008 -0.02317 -0.02381 -1.07307 D36 1.00629 -0.00145 0.00006 -0.04206 -0.04235 0.96394 D37 -3.04968 -0.00141 0.00009 -0.04164 -0.04173 -3.09141 D38 -0.99413 -0.00209 0.00008 -0.06054 -0.06027 -1.05440 D39 0.19852 -0.00142 -0.00007 -0.11945 -0.12045 0.07808 D40 -2.92686 -0.00137 0.00006 -0.09057 -0.09123 -3.01809 D41 -0.00945 0.00004 -0.00014 0.00848 0.00788 -0.00157 D42 2.11779 -0.00134 -0.00006 -0.04640 -0.04668 2.07111 D43 -2.09864 -0.00085 -0.00010 -0.03047 -0.03077 -2.12942 D44 2.09074 0.00064 -0.00015 0.03209 0.03181 2.12255 D45 -2.06521 -0.00074 -0.00006 -0.02279 -0.02275 -2.08796 D46 0.00155 -0.00024 -0.00011 -0.00686 -0.00684 -0.00529 D47 -2.12172 0.00086 -0.00015 0.03410 0.03361 -2.08811 D48 0.00552 -0.00052 -0.00007 -0.02077 -0.02095 -0.01543 D49 2.07228 -0.00002 -0.00011 -0.00484 -0.00505 2.06723 D50 1.08774 0.00112 -0.00011 0.02374 0.02344 1.11118 D51 1.54535 0.00023 -0.00018 0.00543 0.00510 1.55045 D52 -0.95153 0.00120 0.00021 0.02087 0.02065 -0.93088 D53 -3.11175 0.00035 -0.00038 0.01011 0.00955 -3.10221 D54 -1.02572 0.00026 -0.00009 -0.00865 -0.00881 -1.03453 D55 -0.56811 -0.00063 -0.00016 -0.02696 -0.02715 -0.59526 D56 -3.06498 0.00034 0.00023 -0.01152 -0.01160 -3.07659 D57 1.05797 -0.00051 -0.00036 -0.02228 -0.02270 1.03527 D58 -3.05680 -0.00003 -0.00004 -0.01473 -0.01479 -3.07160 D59 -2.59919 -0.00092 -0.00011 -0.03304 -0.03314 -2.63233 D60 1.18712 0.00005 0.00028 -0.01760 -0.01759 1.16953 D61 -0.97311 -0.00080 -0.00032 -0.02836 -0.02869 -1.00180 D62 -1.07899 -0.00052 -0.00015 0.01358 0.01326 -1.06572 D63 -1.52183 0.00061 -0.00016 0.02157 0.02146 -1.50037 D64 0.96866 -0.00097 -0.00003 -0.01985 -0.01988 0.94878 D65 -3.08640 -0.00254 0.00006 -0.08427 -0.08357 3.11321 D66 3.06718 0.00038 -0.00019 0.04349 0.04274 3.10993 D67 2.62434 0.00151 -0.00020 0.05149 0.05094 2.67528 D68 -1.16836 -0.00007 -0.00008 0.01006 0.00961 -1.15875 D69 1.05977 -0.00164 0.00001 -0.05436 -0.05409 1.00568 D70 1.03475 0.00006 -0.00013 0.02861 0.02832 1.06307 D71 0.59191 0.00119 -0.00014 0.03661 0.03651 0.62843 D72 3.08240 -0.00039 -0.00002 -0.00482 -0.00482 3.07758 D73 -0.97266 -0.00196 0.00007 -0.06924 -0.06852 -1.04118 D74 1.01362 -0.00010 0.00018 -0.02513 -0.02446 0.98916 D75 -1.96046 -0.00169 0.00033 -0.12153 -0.12136 -2.08182 D76 1.00587 -0.00048 0.00013 -0.01157 -0.01124 0.99463 D77 -1.96821 -0.00207 0.00029 -0.10796 -0.10814 -2.07634 D78 -1.00347 -0.00031 0.00008 -0.00146 -0.00141 -1.00488 D79 2.30564 -0.00190 0.00024 -0.09786 -0.09830 2.20734 D80 3.07854 0.00191 -0.00001 0.06637 0.06605 -3.13859 D81 0.10446 0.00032 0.00014 -0.03002 -0.03084 0.07362 D82 -0.01046 0.00033 0.00011 0.01283 0.01328 0.00283 D83 -2.95362 -0.00172 0.00032 -0.11616 -0.11459 -3.06821 D84 2.95816 0.00218 -0.00006 0.11669 0.11514 3.07329 D85 0.01500 0.00012 0.00015 -0.01229 -0.01274 0.00226 D86 -1.02254 -0.00066 0.00006 -0.01819 -0.01805 -1.04059 D87 -1.07372 0.00101 0.00003 0.02367 0.02363 -1.05009 D88 1.01138 -0.00041 -0.00022 -0.02718 -0.02720 0.98418 D89 -3.12426 -0.00021 0.00043 -0.03467 -0.03445 3.12448 D90 1.92558 0.00125 -0.00014 0.10587 0.10602 2.03160 D91 1.87439 0.00292 -0.00017 0.14773 0.14771 2.02210 D92 -2.32370 0.00150 -0.00042 0.09688 0.09688 -2.22681 D93 -0.17614 0.00169 0.00023 0.08939 0.08963 -0.08651 Item Value Threshold Converged? Maximum Force 0.012410 0.000450 NO RMS Force 0.001630 0.000300 NO Maximum Displacement 0.341157 0.001800 NO RMS Displacement 0.060811 0.001200 NO Predicted change in Energy=-7.505187D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.531302 1.172397 -0.232912 2 6 0 -0.168882 0.776024 -0.783121 3 6 0 -0.183652 -0.753578 -0.808855 4 6 0 -1.531887 -1.127643 -0.223332 5 8 0 -2.219821 0.025424 0.134297 6 1 0 -0.063815 1.283651 -1.739511 7 1 0 -0.134510 -1.190424 -1.814131 8 8 0 -2.011054 -2.219657 -0.107679 9 8 0 -1.988721 2.272279 -0.092770 10 6 0 2.333277 -0.787469 -0.621051 11 6 0 2.389326 0.760531 -0.557619 12 6 0 1.116875 1.280365 0.156262 13 6 0 0.995328 0.605103 1.491785 14 6 0 0.950428 -0.717019 1.432366 15 6 0 1.032407 -1.303452 0.048110 16 1 0 3.256915 1.100148 0.012585 17 1 0 2.470209 1.188548 -1.565742 18 1 0 2.379757 -1.149799 -1.655805 19 1 0 3.189438 -1.212262 -0.090530 20 1 0 0.884373 1.160554 2.417165 21 1 0 0.797002 -1.343812 2.306236 22 1 0 1.009461 -2.395265 0.040310 23 1 0 1.154886 2.373195 0.235132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521851 0.000000 3 C 2.420176 1.529890 0.000000 4 C 2.300060 2.407300 1.516740 0.000000 5 O 1.387244 2.368841 2.375367 1.389502 0.000000 6 H 2.106119 1.087845 2.242941 3.204430 3.121323 7 H 3.167681 2.220603 1.097191 2.118312 3.102125 8 O 3.428101 3.581051 2.445493 1.198112 2.267714 9 O 1.199422 2.455032 3.595395 3.432960 2.270094 10 C 4.350483 2.954924 2.524154 3.900435 4.686369 11 C 3.955552 2.568174 2.995974 4.364958 4.718407 12 C 2.678798 1.670321 2.599951 3.599797 3.564955 13 C 3.111312 2.561210 2.920437 3.511531 3.537795 14 C 3.535821 2.896621 2.512080 3.011948 3.505237 15 C 3.575109 2.541310 1.586048 2.584607 3.514304 16 H 4.795050 3.531895 3.993565 5.286902 5.582516 17 H 4.217675 2.783427 3.374568 4.814932 5.122438 18 H 4.765879 3.311485 2.728623 4.165745 5.073632 19 H 5.290771 3.963745 3.479097 4.723950 5.553603 20 H 3.585880 3.391024 3.900229 4.248103 4.016968 21 H 4.266097 3.869207 3.318712 3.445166 3.961484 22 H 4.388432 3.481896 2.199940 2.852160 4.036934 23 H 2.979360 2.310877 3.557851 4.436756 4.112279 6 7 8 9 10 6 H 0.000000 7 H 2.476209 0.000000 8 O 4.327561 2.737283 0.000000 9 O 2.719266 4.288531 4.492017 0.000000 10 C 3.359545 2.770521 4.603035 5.321730 0.000000 11 C 2.772800 3.428526 5.333602 4.654972 1.550313 12 C 2.233381 3.399001 4.701464 3.269654 2.521862 13 C 3.467490 3.928044 4.424465 3.767605 2.862419 14 C 3.884865 3.455567 3.660606 4.461003 2.476643 15 C 3.330224 2.200548 3.182194 4.683259 1.551218 16 H 3.759090 4.481670 6.227926 5.376029 2.194926 17 H 2.541754 3.536348 5.815800 4.819354 2.194501 18 H 3.449598 2.519575 4.777082 5.765180 1.097342 19 H 4.419545 3.744316 5.297194 6.241424 1.093121 20 H 4.265228 4.946624 5.117047 3.973711 3.889072 21 H 4.900269 4.227134 3.805164 5.156705 3.352413 22 H 4.225412 2.489831 3.029233 5.549124 2.185153 23 H 2.563503 4.308294 5.588827 3.162273 3.480152 11 12 13 14 15 11 C 0.000000 12 C 1.548865 0.000000 13 C 2.483434 1.501458 0.000000 14 C 2.865942 2.376067 1.324218 0.000000 15 C 2.543258 2.587459 2.393356 1.505586 0.000000 16 H 1.092329 2.152415 2.747340 3.261558 3.275208 17 H 1.098204 2.192085 3.444438 3.863880 3.298765 18 H 2.203512 3.283924 3.860524 3.430318 2.177679 19 H 2.179510 3.251095 3.258935 2.752753 2.163405 20 H 3.357714 2.275983 1.084973 2.121196 3.421354 21 H 3.894280 3.407494 2.121540 1.086304 2.270722 22 H 3.495796 3.679027 3.333044 2.181242 1.092082 23 H 2.180133 1.096331 2.175037 3.320331 3.683437 16 17 18 19 20 16 H 0.000000 17 H 1.765740 0.000000 18 H 2.935164 2.341828 0.000000 19 H 2.315691 2.908166 1.763398 0.000000 20 H 3.378552 4.287098 4.915587 4.151159 0.000000 21 H 4.157517 4.919825 4.270893 3.389033 2.508344 22 H 4.155686 4.190095 2.511116 2.483730 4.278894 23 H 2.467530 2.525195 4.181798 4.135331 2.510965 21 22 23 21 H 0.000000 22 H 2.507013 0.000000 23 H 4.270093 4.774653 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.522406 1.156467 -0.174406 2 6 0 -0.169976 0.768877 -0.754695 3 6 0 -0.169463 -0.760969 -0.766212 4 6 0 -1.498823 -1.143271 -0.144001 5 8 0 -2.189652 0.006013 0.220165 6 1 0 -0.093907 1.268627 -1.717955 7 1 0 -0.140682 -1.206626 -1.768404 8 8 0 -1.963592 -2.238982 -0.006599 9 8 0 -1.987635 2.252894 -0.032898 10 6 0 2.351561 -0.767495 -0.640720 11 6 0 2.393053 0.781518 -0.592710 12 6 0 1.133328 1.294996 0.147840 13 6 0 1.051916 0.630987 1.492028 14 6 0 1.019316 -0.692019 1.445710 15 6 0 1.073096 -1.290441 0.065206 16 1 0 3.270913 1.135238 -0.047341 17 1 0 2.444494 1.200938 -1.606364 18 1 0 2.376175 -1.138945 -1.672988 19 1 0 3.224967 -1.178599 -0.127818 20 1 0 0.958132 1.193866 2.414816 21 1 0 0.894103 -1.312183 2.328758 22 1 0 1.061325 -2.382456 0.067859 23 1 0 1.161907 2.388842 0.215849 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2800574 0.8675813 0.6492253 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.2979840888 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274985880. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.751740597 A.U. after 14 cycles Convg = 0.4823D-08 -V/T = 2.0093 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 0.011063971 0.001804753 0.005246726 2 6 0.020280797 0.015941929 0.016657570 3 6 0.010101275 -0.000693816 0.003238575 4 6 0.000465038 -0.000480710 -0.004258314 5 8 -0.007019733 -0.001004944 0.001171422 6 1 0.002539565 -0.002675767 -0.005953162 7 1 0.001324790 0.001818143 0.000519241 8 8 -0.000239751 0.001823851 0.003845497 9 8 -0.001304573 -0.004444276 0.000048239 10 6 0.001744982 -0.001951983 -0.001062737 11 6 -0.005168653 -0.001877071 -0.002342978 12 6 -0.019226951 0.000171432 -0.013710036 13 6 -0.003454288 0.013690050 -0.000855084 14 6 -0.004341977 -0.018763242 0.003141964 15 6 -0.004177039 -0.000951143 -0.005494468 16 1 0.001882021 0.000100802 -0.000301235 17 1 -0.000752635 0.000986464 0.001784946 18 1 0.000437742 0.000653332 0.000280516 19 1 0.000424943 -0.002039395 -0.000433982 20 1 0.001459629 0.002364753 0.000007605 21 1 0.001704685 -0.001613962 -0.000222775 22 1 -0.001333383 -0.000425071 0.001238586 23 1 -0.006410454 -0.002434127 -0.002546117 ------------------------------------------------------------------- Cartesian Forces: Max 0.020280797 RMS 0.006241561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.023179367 RMS 0.003065883 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 5 8 7 DE= 1.55D-03 DEPred=-7.51D-03 R=-2.07D-01 Trust test=-2.07D-01 RLast= 6.73D-01 DXMaxT set to 3.57D-01 ITU= -1 0 -1 0 1 1 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.58150. Iteration 1 RMS(Cart)= 0.03522335 RMS(Int)= 0.00079146 Iteration 2 RMS(Cart)= 0.00084120 RMS(Int)= 0.00016418 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00016417 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87588 -0.00334 -0.00051 0.00000 -0.00056 2.87532 R2 2.62151 0.00255 0.00544 0.00000 0.00548 2.62699 R3 2.26658 -0.00357 -0.00270 0.00000 -0.00270 2.26388 R4 2.89107 0.00255 0.02135 0.00000 0.02129 2.91236 R5 2.05573 0.00808 0.01022 0.00000 0.01036 2.06609 R6 3.15645 -0.02318 -0.13077 0.00000 -0.13061 3.02584 R7 2.86622 0.00196 0.01136 0.00000 0.01138 2.87760 R8 2.07339 0.00201 -0.00363 0.00000 -0.00369 2.06970 R9 2.99720 -0.00665 -0.04692 0.00000 -0.04690 2.95030 R10 4.15728 -0.00044 -0.03576 0.00000 -0.03574 4.12155 R11 2.62578 0.00093 -0.00072 0.00000 -0.00065 2.62513 R12 2.26410 -0.00120 -0.00068 0.00000 -0.00068 2.26342 R13 4.22048 -0.00763 -0.09161 0.00000 -0.09181 4.12866 R14 4.15843 -0.00339 -0.04719 0.00000 -0.04717 4.11127 R15 2.92967 0.00364 0.00440 0.00000 0.00454 2.93420 R16 2.93138 0.00069 -0.00131 0.00000 -0.00127 2.93011 R17 2.07368 -0.00047 -0.00016 0.00000 -0.00016 2.07352 R18 2.06570 0.00092 0.00086 0.00000 0.00086 2.06656 R19 2.92693 0.00070 0.00165 0.00000 0.00170 2.92863 R20 2.06420 0.00137 0.00254 0.00000 0.00254 2.06674 R21 2.07531 -0.00132 -0.00157 0.00000 -0.00157 2.07373 R22 2.83735 0.00142 0.00617 0.00000 0.00607 2.84341 R23 2.07177 -0.00283 -0.00304 0.00000 -0.00304 2.06873 R24 2.50241 0.01677 0.03311 0.00000 0.03297 2.53538 R25 2.05030 0.00107 0.00185 0.00000 0.00185 2.05215 R26 2.84515 -0.00022 0.00933 0.00000 0.00931 2.85446 R27 2.05282 0.00051 -0.00013 0.00000 -0.00013 2.05268 R28 2.06374 0.00015 0.00122 0.00000 0.00120 2.06493 A1 1.90147 0.00247 0.01309 0.00000 0.01343 1.91491 A2 2.24272 0.00200 0.00008 0.00000 -0.00008 2.24265 A3 2.13883 -0.00443 -0.01308 0.00000 -0.01324 2.12559 A4 1.83159 -0.00016 -0.01058 0.00000 -0.01037 1.82122 A5 1.85749 0.00309 0.03819 0.00000 0.03813 1.89562 A6 1.99013 -0.00474 -0.03360 0.00000 -0.03369 1.95644 A7 2.04058 -0.00622 -0.01615 0.00000 -0.01629 2.02429 A8 1.89524 0.00249 0.00839 0.00000 0.00857 1.90381 A9 1.82210 -0.00085 -0.00428 0.00000 -0.00407 1.81803 A10 1.99660 -0.00078 0.01072 0.00000 0.01072 2.00732 A11 1.90725 0.00240 -0.00277 0.00000 -0.00281 1.90444 A12 2.39554 0.00181 0.00160 0.00000 0.00153 2.39707 A13 1.87059 0.00093 0.00451 0.00000 0.00440 1.87499 A14 1.96867 -0.00265 -0.00596 0.00000 -0.00605 1.96262 A15 1.72039 -0.00098 -0.00142 0.00000 -0.00153 1.71886 A16 1.60305 0.00001 -0.01053 0.00000 -0.01050 1.59255 A17 1.91218 0.00097 0.00554 0.00000 0.00601 1.91819 A18 2.23642 0.00238 0.00310 0.00000 0.00292 2.23935 A19 2.13354 -0.00329 -0.00811 0.00000 -0.00829 2.12524 A20 1.95224 -0.00243 -0.01460 0.00000 -0.01397 1.93827 A21 1.92282 -0.00189 -0.00929 0.00000 -0.00930 1.91353 A22 1.94631 -0.00130 -0.00977 0.00000 -0.00966 1.93665 A23 1.91756 0.00289 0.01915 0.00000 0.01909 1.93664 A24 1.90971 0.00172 -0.00112 0.00000 -0.00107 1.90864 A25 1.89463 -0.00067 0.00706 0.00000 0.00713 1.90176 A26 1.87146 -0.00070 -0.00571 0.00000 -0.00576 1.86570 A27 1.90105 0.00281 0.00014 0.00000 0.00019 1.90123 A28 1.93962 -0.00121 0.00148 0.00000 0.00162 1.94125 A29 1.93292 0.00005 0.00270 0.00000 0.00277 1.93569 A30 1.88343 0.00093 0.02475 0.00000 0.02471 1.90814 A31 1.93136 -0.00287 -0.01956 0.00000 -0.01954 1.91181 A32 1.87498 0.00022 -0.00955 0.00000 -0.00967 1.86532 A33 1.84610 -0.00127 0.00291 0.00000 0.00292 1.84902 A34 1.87773 0.00043 0.01265 0.00000 0.01269 1.89041 A35 1.94779 -0.00209 -0.05658 0.00000 -0.05664 1.89115 A36 1.61438 -0.00333 -0.01449 0.00000 -0.01438 1.60000 A37 2.36441 0.00272 0.02554 0.00000 0.02549 2.38990 A38 1.64880 -0.00183 -0.05272 0.00000 -0.05305 1.59576 A39 1.90237 0.00024 0.00599 0.00000 0.00601 1.90838 A40 1.91689 0.00308 0.01785 0.00000 0.01821 1.93510 A41 1.96830 -0.00046 0.01573 0.00000 0.01595 1.98425 A42 1.99529 0.00030 -0.00648 0.00000 -0.00659 1.98870 A43 2.13730 -0.00232 -0.01110 0.00000 -0.01052 2.12677 A44 2.14831 0.00204 0.01118 0.00000 0.01184 2.16015 A45 2.01340 -0.00442 -0.01673 0.00000 -0.01653 1.99688 A46 2.14692 0.00359 0.00758 0.00000 0.00841 2.15533 A47 2.12065 0.00081 0.00019 0.00000 0.00098 2.12163 A48 1.86981 -0.00332 0.00291 0.00000 0.00288 1.87270 A49 1.89651 -0.00246 -0.00770 0.00000 -0.00768 1.88883 A50 1.63340 -0.00265 0.00969 0.00000 0.00968 1.64308 A51 2.38793 -0.00167 -0.00302 0.00000 -0.00279 2.38514 A52 1.60497 0.00195 -0.00619 0.00000 -0.00616 1.59881 A53 1.88885 0.00443 0.01127 0.00000 0.01118 1.90003 A54 1.92526 -0.00088 0.00406 0.00000 0.00408 1.92934 A55 1.97668 -0.00172 -0.01339 0.00000 -0.01329 1.96339 D1 0.08293 -0.00042 0.03339 0.00000 0.03324 0.11618 D2 2.25677 -0.00614 0.02871 0.00000 0.02858 2.28535 D3 -1.98874 -0.00076 0.04689 0.00000 0.04709 -1.94165 D4 -3.07765 0.00176 0.04230 0.00000 0.04217 -3.03548 D5 -0.90382 -0.00396 0.03763 0.00000 0.03750 -0.86631 D6 1.13386 0.00142 0.05580 0.00000 0.05601 1.18987 D7 -0.10201 -0.00007 -0.06555 0.00000 -0.06554 -0.16756 D8 3.05721 -0.00217 -0.07386 0.00000 -0.07391 2.98330 D9 -0.03598 0.00081 0.00788 0.00000 0.00794 -0.02803 D10 2.00297 0.00099 0.01620 0.00000 0.01625 2.01922 D11 -2.14611 0.00318 0.01859 0.00000 0.01870 -2.12742 D12 -2.13554 0.00203 0.01488 0.00000 0.01488 -2.12065 D13 -2.08896 0.00057 -0.02324 0.00000 -0.02324 -2.11220 D14 -0.05002 0.00075 -0.01492 0.00000 -0.01493 -0.06495 D15 2.08409 0.00294 -0.01253 0.00000 -0.01249 2.07160 D16 2.09466 0.00179 -0.01624 0.00000 -0.01630 2.07837 D17 2.09856 -0.00356 -0.03304 0.00000 -0.03299 2.06557 D18 -2.14568 -0.00338 -0.02472 0.00000 -0.02468 -2.17036 D19 -0.01158 -0.00119 -0.02234 0.00000 -0.02224 -0.03381 D20 -0.00100 -0.00234 -0.02605 0.00000 -0.02605 -0.02705 D21 3.12483 -0.00176 -0.00898 0.00000 -0.00890 3.11593 D22 1.09355 -0.00162 -0.02361 0.00000 -0.02344 1.07011 D23 -1.07436 0.00003 -0.01557 0.00000 -0.01553 -1.08989 D24 1.08977 -0.00038 0.01813 0.00000 0.01814 1.10791 D25 -0.94152 -0.00024 0.00349 0.00000 0.00360 -0.93791 D26 -3.10942 0.00141 0.01154 0.00000 0.01151 -3.09791 D27 -0.02135 -0.00094 -0.04660 0.00000 -0.04649 -0.06784 D28 3.07139 0.00050 -0.02846 0.00000 -0.02839 3.04300 D29 -2.14570 -0.00005 -0.05900 0.00000 -0.05895 -2.20465 D30 0.94704 0.00139 -0.04086 0.00000 -0.04085 0.90619 D31 2.04740 0.00004 -0.05553 0.00000 -0.05544 1.99195 D32 -1.14305 0.00148 -0.03740 0.00000 -0.03734 -1.18039 D33 2.48587 0.00009 -0.04814 0.00000 -0.04807 2.43780 D34 -0.70457 0.00153 -0.03000 0.00000 -0.02997 -0.73454 D35 -1.07307 0.00081 0.01385 0.00000 0.01402 -1.05905 D36 0.96394 0.00297 0.02463 0.00000 0.02472 0.98866 D37 -3.09141 0.00190 0.02427 0.00000 0.02431 -3.06710 D38 -1.05440 0.00407 0.03505 0.00000 0.03500 -1.01939 D39 0.07808 0.00049 0.07004 0.00000 0.07028 0.14835 D40 -3.01809 -0.00103 0.05305 0.00000 0.05323 -2.96486 D41 -0.00157 -0.00180 -0.00458 0.00000 -0.00447 -0.00604 D42 2.07111 0.00038 0.02714 0.00000 0.02720 2.09831 D43 -2.12942 -0.00010 0.01789 0.00000 0.01794 -2.11147 D44 2.12255 -0.00179 -0.01850 0.00000 -0.01847 2.10408 D45 -2.08796 0.00038 0.01323 0.00000 0.01320 -2.07475 D46 -0.00529 -0.00010 0.00398 0.00000 0.00395 -0.00135 D47 -2.08811 -0.00160 -0.01954 0.00000 -0.01946 -2.10757 D48 -0.01543 0.00058 0.01218 0.00000 0.01221 -0.00322 D49 2.06723 0.00009 0.00293 0.00000 0.00296 2.07019 D50 1.11118 -0.00331 -0.01363 0.00000 -0.01359 1.09759 D51 1.55045 -0.00223 -0.00296 0.00000 -0.00293 1.54752 D52 -0.93088 -0.00096 -0.01201 0.00000 -0.01190 -0.94278 D53 -3.10221 -0.00121 -0.00555 0.00000 -0.00551 -3.10771 D54 -1.03453 -0.00159 0.00512 0.00000 0.00514 -1.02939 D55 -0.59526 -0.00051 0.01579 0.00000 0.01580 -0.57946 D56 -3.07659 0.00077 0.00675 0.00000 0.00682 -3.06976 D57 1.03527 0.00051 0.01320 0.00000 0.01322 1.04849 D58 -3.07160 -0.00133 0.00860 0.00000 0.00861 -3.06299 D59 -2.63233 -0.00024 0.01927 0.00000 0.01927 -2.61306 D60 1.16953 0.00103 0.01023 0.00000 0.01029 1.17982 D61 -1.00180 0.00077 0.01668 0.00000 0.01669 -0.98511 D62 -1.06572 0.00040 -0.00771 0.00000 -0.00767 -1.07340 D63 -1.50037 -0.00096 -0.01248 0.00000 -0.01249 -1.51286 D64 0.94878 0.00036 0.01156 0.00000 0.01155 0.96034 D65 3.11321 0.00197 0.04860 0.00000 0.04844 -3.12153 D66 3.10993 -0.00032 -0.02486 0.00000 -0.02472 3.08520 D67 2.67528 -0.00167 -0.02962 0.00000 -0.02954 2.64574 D68 -1.15875 -0.00036 -0.00559 0.00000 -0.00550 -1.16425 D69 1.00568 0.00125 0.03145 0.00000 0.03139 1.03707 D70 1.06307 0.00048 -0.01647 0.00000 -0.01643 1.04664 D71 0.62843 -0.00088 -0.02123 0.00000 -0.02125 0.60718 D72 3.07758 0.00043 0.00280 0.00000 0.00280 3.08038 D73 -1.04118 0.00205 0.03984 0.00000 0.03969 -1.00149 D74 0.98916 0.00098 0.01422 0.00000 0.01410 1.00326 D75 -2.08182 0.00050 0.07057 0.00000 0.07062 -2.01120 D76 0.99463 -0.00079 0.00654 0.00000 0.00649 1.00111 D77 -2.07634 -0.00127 0.06288 0.00000 0.06300 -2.01334 D78 -1.00488 0.00212 0.00082 0.00000 0.00082 -1.00405 D79 2.20734 0.00164 0.05716 0.00000 0.05734 2.26468 D80 -3.13859 -0.00167 -0.03841 0.00000 -0.03835 3.10625 D81 0.07362 -0.00216 0.01793 0.00000 0.01817 0.09179 D82 0.00283 0.00018 -0.00772 0.00000 -0.00781 -0.00498 D83 -3.06821 0.00043 0.06663 0.00000 0.06635 -3.00186 D84 3.07329 0.00047 -0.06695 0.00000 -0.06660 3.00669 D85 0.00226 0.00072 0.00741 0.00000 0.00755 0.00982 D86 -1.04059 0.00304 0.01050 0.00000 0.01048 -1.03011 D87 -1.05009 0.00024 -0.01374 0.00000 -0.01372 -1.06381 D88 0.98418 0.00019 0.01581 0.00000 0.01577 0.99995 D89 3.12448 0.00111 0.02003 0.00000 0.02009 -3.13862 D90 2.03160 0.00293 -0.06165 0.00000 -0.06174 1.96987 D91 2.02210 0.00012 -0.08589 0.00000 -0.08594 1.93616 D92 -2.22681 0.00007 -0.05634 0.00000 -0.05645 -2.28326 D93 -0.08651 0.00099 -0.05212 0.00000 -0.05213 -0.13865 Item Value Threshold Converged? Maximum Force 0.023179 0.000450 NO RMS Force 0.003066 0.000300 NO Maximum Displacement 0.197795 0.001800 NO RMS Displacement 0.035306 0.001200 NO Predicted change in Energy=-1.737395D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.475350 1.177951 -0.195819 2 6 0 -0.126515 0.783294 -0.778928 3 6 0 -0.157690 -0.757328 -0.804891 4 6 0 -1.507152 -1.113075 -0.195635 5 8 0 -2.153674 0.041067 0.228299 6 1 0 -0.007345 1.276365 -1.747455 7 1 0 -0.120730 -1.204454 -1.804022 8 8 0 -2.013928 -2.193505 -0.093380 9 8 0 -1.944317 2.273873 -0.076610 10 6 0 2.342005 -0.788190 -0.626612 11 6 0 2.379482 0.762606 -0.559187 12 6 0 1.091901 1.266746 0.140638 13 6 0 0.962454 0.602557 1.484560 14 6 0 0.938316 -0.737758 1.429467 15 6 0 1.038739 -1.307138 0.033985 16 1 0 3.254178 1.113787 -0.004479 17 1 0 2.444631 1.196842 -1.564882 18 1 0 2.386827 -1.137110 -1.665949 19 1 0 3.200895 -1.223196 -0.107973 20 1 0 0.779705 1.172821 2.390482 21 1 0 0.724576 -1.369160 2.287109 22 1 0 1.013129 -2.399519 0.025336 23 1 0 1.075902 2.360363 0.187138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521554 0.000000 3 C 2.419195 1.541157 0.000000 4 C 2.291247 2.417148 1.522760 0.000000 5 O 1.390145 2.382179 2.385135 1.389156 0.000000 6 H 2.138294 1.093328 2.246540 3.219782 3.168011 7 H 3.177603 2.236514 1.095240 2.125424 3.132812 8 O 3.415739 3.590771 2.452442 1.197751 2.261929 9 O 1.197993 2.453463 3.593134 3.417119 2.263233 10 C 4.315494 2.930248 2.506234 3.886811 4.650771 11 C 3.894134 2.515697 2.967795 4.330851 4.657279 12 C 2.590727 1.601207 2.559761 3.540015 3.470408 13 C 3.016229 2.518312 2.888874 3.444619 3.406423 14 C 3.483860 2.885216 2.488769 2.960091 3.407312 15 C 3.542474 2.527558 1.561232 2.563581 3.470867 16 H 4.733832 3.483975 3.972728 5.259821 5.518131 17 H 4.152222 2.720210 3.341922 4.777776 5.069095 18 H 4.736792 3.285064 2.712972 4.162388 5.058895 19 H 5.257422 3.943075 3.461621 4.710151 5.512064 20 H 3.431363 3.319356 3.848973 4.140415 3.815837 21 H 4.182390 3.841614 3.273102 3.348165 3.809431 22 H 4.363454 3.475043 2.181028 2.838236 4.003286 23 H 2.837895 2.205955 3.496552 4.345511 3.976304 6 7 8 9 10 6 H 0.000000 7 H 2.484053 0.000000 8 O 4.336167 2.736552 0.000000 9 O 2.745652 4.290475 4.467952 0.000000 10 C 3.322367 2.761274 4.607971 5.296346 0.000000 11 C 2.715303 3.416137 5.315789 4.605653 1.552713 12 C 2.184795 3.370312 4.655564 3.206263 2.524716 13 C 3.440995 3.905553 4.377980 3.698630 2.879997 14 C 3.878635 3.434362 3.626845 4.432580 2.490050 15 C 3.307917 2.175588 3.181296 4.662027 1.550548 16 H 3.701612 4.472426 6.220854 5.326851 2.199233 17 H 2.460050 3.522000 5.791245 4.757921 2.198006 18 H 3.400524 2.512258 4.791199 5.737561 1.097258 19 H 4.385033 3.729628 5.304346 6.221228 1.093576 20 H 4.213395 4.904700 5.030517 3.836555 3.922908 21 H 4.879777 4.180793 3.720978 5.097239 3.382806 22 H 4.206695 2.461782 3.036381 5.531498 2.187996 23 H 2.468021 4.254946 5.510305 3.032947 3.489784 11 12 13 14 15 11 C 0.000000 12 C 1.549766 0.000000 13 C 2.492084 1.504669 0.000000 14 C 2.877985 2.388034 1.341664 0.000000 15 C 2.536392 2.576641 2.399358 1.510513 0.000000 16 H 1.093674 2.172532 2.780394 3.293575 3.281848 17 H 1.097373 2.177972 3.442255 3.870115 3.286765 18 H 2.198612 3.274005 3.870528 3.440824 2.176241 19 H 2.195842 3.272533 3.298508 2.778243 2.168436 20 H 3.380549 2.273343 1.085953 2.144532 3.430798 21 H 3.922313 3.419103 2.142041 1.086233 2.275767 22 H 3.493940 3.668923 3.338317 2.176840 1.092715 23 H 2.192977 1.094723 2.187706 3.340759 3.670886 16 17 18 19 20 16 H 0.000000 17 H 1.759864 0.000000 18 H 2.929047 2.336854 0.000000 19 H 2.339880 2.924226 1.759946 0.000000 20 H 3.444175 4.291557 4.936928 4.224374 0.000000 21 H 4.220816 4.937691 4.294601 3.448171 2.544679 22 H 4.167314 4.184710 2.518167 2.487534 4.290689 23 H 2.517052 2.509338 4.169505 4.176671 2.520459 21 22 23 21 H 0.000000 22 H 2.502104 0.000000 23 H 4.294491 4.763045 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.482080 1.151192 -0.179577 2 6 0 -0.127943 0.775293 -0.762789 3 6 0 -0.133433 -0.765772 -0.778661 4 6 0 -1.475617 -1.139995 -0.164416 5 8 0 -2.140524 0.005947 0.253282 6 1 0 -0.018847 1.263938 -1.734742 7 1 0 -0.090893 -1.218745 -1.774932 8 8 0 -1.964085 -2.228039 -0.054121 9 8 0 -1.969058 2.239893 -0.066571 10 6 0 2.366759 -0.753749 -0.605164 11 6 0 2.378459 0.797864 -0.547911 12 6 0 1.083959 1.285015 0.151181 13 6 0 0.968152 0.627565 1.499653 14 6 0 0.966297 -0.713298 1.453335 15 6 0 1.073588 -1.290040 0.061392 16 1 0 3.248211 1.167214 0.002757 17 1 0 2.434455 1.226538 -1.556538 18 1 0 2.415445 -1.108664 -1.642295 19 1 0 3.233769 -1.170959 -0.085416 20 1 0 0.777611 1.200614 2.402206 21 1 0 0.764747 -1.342554 2.315493 22 1 0 1.066208 -2.382729 0.059905 23 1 0 1.049786 2.378494 0.190593 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2855695 0.8865685 0.6610714 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 829.4690119357 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274985880. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.755404414 A.U. after 13 cycles Convg = 0.4179D-08 -V/T = 2.0092 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 0.004198804 0.001487831 0.000744124 2 6 0.007812494 0.002958644 0.007670695 3 6 0.000562474 0.003049680 0.000255596 4 6 0.000762313 -0.000830428 -0.002638745 5 8 -0.002279670 0.000152689 -0.002862886 6 1 -0.001404985 -0.002987616 -0.002176339 7 1 0.000391267 0.002667146 -0.001249914 8 8 0.000797692 0.000153768 0.003010095 9 8 -0.000033332 -0.000813847 0.001413993 10 6 0.000705885 -0.000530500 -0.001896376 11 6 -0.001374891 -0.000598664 -0.001624296 12 6 -0.007794214 0.003797779 -0.007879777 13 6 -0.004940155 -0.003974825 -0.000745921 14 6 -0.005118501 0.003044660 0.000719867 15 6 0.001816972 -0.005416330 0.002353663 16 1 0.000037742 -0.000049870 0.000706227 17 1 -0.000055737 0.000093426 0.000550834 18 1 0.000154195 0.000063510 0.000252596 19 1 0.000150711 -0.000258406 0.000339315 20 1 0.003081831 0.000609559 0.000517790 21 1 0.003619492 -0.000932156 0.000424325 22 1 -0.000577159 -0.000424969 0.000588318 23 1 -0.000513229 -0.001261079 0.001526818 ------------------------------------------------------------------- Cartesian Forces: Max 0.007879777 RMS 0.002716309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007778795 RMS 0.001009404 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 5 8 7 9 ITU= 0 -1 0 -1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00607 0.00982 0.01176 0.01191 0.01664 Eigenvalues --- 0.01817 0.01943 0.02118 0.02655 0.02741 Eigenvalues --- 0.03103 0.03570 0.03731 0.03987 0.04394 Eigenvalues --- 0.04675 0.04827 0.05169 0.05421 0.05903 Eigenvalues --- 0.06804 0.07236 0.07283 0.07351 0.07886 Eigenvalues --- 0.07992 0.08371 0.08718 0.09531 0.09562 Eigenvalues --- 0.11590 0.12264 0.13788 0.15468 0.15851 Eigenvalues --- 0.16676 0.18452 0.21316 0.23601 0.24984 Eigenvalues --- 0.25140 0.26788 0.27130 0.28208 0.29314 Eigenvalues --- 0.30242 0.31667 0.32349 0.33829 0.33993 Eigenvalues --- 0.34040 0.34197 0.34298 0.35180 0.35212 Eigenvalues --- 0.35284 0.38093 0.38472 0.41856 0.43149 Eigenvalues --- 0.45319 1.03897 1.04010 RFO step: Lambda=-3.32985234D-03 EMin= 6.06816780D-03 Quartic linear search produced a step of -0.00484. Iteration 1 RMS(Cart)= 0.02062754 RMS(Int)= 0.00064410 Iteration 2 RMS(Cart)= 0.00066083 RMS(Int)= 0.00023700 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00023700 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87532 -0.00224 0.00000 0.00427 0.00423 2.87955 R2 2.62699 0.00029 0.00002 -0.00707 -0.00713 2.61986 R3 2.26388 -0.00059 -0.00001 0.00006 0.00005 2.26393 R4 2.91236 -0.00040 0.00007 0.00600 0.00603 2.91839 R5 2.06609 0.00179 0.00003 0.00122 0.00176 2.06785 R6 3.02584 -0.00778 -0.00046 -0.09178 -0.09226 2.93358 R7 2.87760 -0.00080 0.00004 -0.00659 -0.00648 2.87112 R8 2.06970 0.00053 -0.00001 0.00384 0.00378 2.07349 R9 2.95030 -0.00068 -0.00016 0.01174 0.01170 2.96200 R10 4.12155 0.00088 -0.00012 0.03591 0.03576 4.15731 R11 2.62513 0.00046 0.00000 0.00080 0.00078 2.62590 R12 2.26342 -0.00022 0.00000 -0.00026 -0.00026 2.26316 R13 4.12866 -0.00201 -0.00032 -0.00779 -0.00850 4.12017 R14 4.11127 0.00015 -0.00016 0.02787 0.02775 4.13902 R15 2.93420 0.00023 0.00001 -0.00212 -0.00222 2.93199 R16 2.93011 0.00036 0.00000 0.00361 0.00349 2.93360 R17 2.07352 -0.00026 0.00000 -0.00049 -0.00049 2.07303 R18 2.06656 0.00039 0.00000 0.00045 0.00045 2.06701 R19 2.92863 0.00015 0.00001 0.00639 0.00644 2.93507 R20 2.06674 0.00038 0.00001 -0.00113 -0.00112 2.06562 R21 2.07373 -0.00048 -0.00001 0.00001 0.00000 2.07373 R22 2.84341 0.00199 0.00002 0.01576 0.01585 2.85926 R23 2.06873 -0.00119 -0.00001 -0.00046 -0.00047 2.06825 R24 2.53538 -0.00095 0.00012 -0.02580 -0.02547 2.50991 R25 2.05215 0.00024 0.00001 -0.00032 -0.00031 2.05184 R26 2.85446 0.00063 0.00003 0.00366 0.00380 2.85826 R27 2.05268 0.00017 0.00000 0.00026 0.00026 2.05295 R28 2.06493 -0.00043 0.00000 0.00065 0.00068 2.06561 A1 1.91491 -0.00022 0.00004 -0.00208 -0.00233 1.91258 A2 2.24265 0.00115 0.00000 -0.00148 -0.00134 2.24130 A3 2.12559 -0.00093 -0.00004 0.00350 0.00359 2.12917 A4 1.82122 0.00071 -0.00004 -0.00053 -0.00076 1.82046 A5 1.89562 0.00033 0.00013 -0.03226 -0.03302 1.86259 A6 1.95644 -0.00169 -0.00012 0.00517 0.00511 1.96155 A7 2.02429 -0.00243 -0.00006 -0.03113 -0.03187 1.99241 A8 1.90381 0.00041 0.00003 0.00723 0.00710 1.91091 A9 1.81803 -0.00003 -0.00002 0.00232 0.00226 1.82029 A10 2.00732 -0.00048 0.00004 -0.01103 -0.01113 1.99619 A11 1.90444 0.00074 -0.00001 0.00034 0.00038 1.90482 A12 2.39707 0.00028 0.00001 -0.00751 -0.00745 2.38962 A13 1.87499 0.00051 0.00002 -0.00668 -0.00664 1.86835 A14 1.96262 -0.00108 -0.00002 0.00411 0.00413 1.96675 A15 1.71886 -0.00047 0.00000 0.00750 0.00756 1.72642 A16 1.59255 0.00035 -0.00004 0.01550 0.01549 1.60804 A17 1.91819 -0.00043 0.00002 -0.00164 -0.00208 1.91610 A18 2.23935 0.00106 0.00001 0.00181 0.00156 2.24090 A19 2.12524 -0.00061 -0.00003 0.00110 0.00081 2.12605 A20 1.93827 0.00009 -0.00005 0.01052 0.01011 1.94838 A21 1.91353 -0.00109 -0.00003 -0.00175 -0.00180 1.91172 A22 1.93665 -0.00020 -0.00003 0.00227 0.00223 1.93888 A23 1.93664 0.00093 0.00007 -0.00282 -0.00277 1.93387 A24 1.90864 0.00102 0.00000 0.00518 0.00515 1.91379 A25 1.90176 -0.00043 0.00002 -0.00564 -0.00560 1.89616 A26 1.86570 -0.00019 -0.00002 0.00284 0.00283 1.86853 A27 1.90123 0.00094 0.00000 0.00121 0.00133 1.90256 A28 1.94125 -0.00066 0.00000 -0.00081 -0.00086 1.94039 A29 1.93569 0.00025 0.00001 0.00005 -0.00005 1.93565 A30 1.90814 -0.00003 0.00009 -0.01425 -0.01424 1.89391 A31 1.91181 -0.00084 -0.00007 0.00770 0.00762 1.91943 A32 1.86532 0.00029 -0.00003 0.00603 0.00606 1.87138 A33 1.84902 0.00004 0.00001 0.01195 0.01183 1.86085 A34 1.89041 0.00000 0.00004 0.01090 0.01125 1.90166 A35 1.89115 0.00002 -0.00020 0.02897 0.02886 1.92000 A36 1.60000 -0.00061 -0.00005 0.01449 0.01477 1.61478 A37 2.38990 0.00033 0.00009 0.00404 0.00380 2.39370 A38 1.59576 0.00051 -0.00018 0.03389 0.03403 1.62979 A39 1.90838 -0.00036 0.00002 -0.01644 -0.01653 1.89185 A40 1.93510 0.00056 0.00006 -0.01079 -0.01141 1.92368 A41 1.98425 -0.00024 0.00005 -0.02106 -0.02154 1.96271 A42 1.98870 0.00081 -0.00002 0.00608 0.00608 1.99478 A43 2.12677 -0.00073 -0.00004 0.00382 0.00281 2.12959 A44 2.16015 0.00006 0.00004 -0.00221 -0.00318 2.15698 A45 1.99688 -0.00085 -0.00006 0.00074 0.00059 1.99747 A46 2.15533 0.00086 0.00002 0.00477 0.00365 2.15898 A47 2.12163 0.00013 0.00000 0.00401 0.00284 2.12447 A48 1.87270 -0.00112 0.00001 -0.00896 -0.00905 1.86365 A49 1.88883 -0.00124 -0.00003 -0.00739 -0.00734 1.88150 A50 1.64308 -0.00107 0.00003 -0.00723 -0.00738 1.63570 A51 2.38514 -0.00118 -0.00001 -0.01143 -0.01147 2.37367 A52 1.59881 0.00095 -0.00002 0.02033 0.02034 1.61914 A53 1.90003 0.00159 0.00004 -0.00409 -0.00415 1.89588 A54 1.92934 -0.00052 0.00001 -0.00505 -0.00498 1.92436 A55 1.96339 -0.00008 -0.00005 0.00666 0.00656 1.96995 D1 0.11618 -0.00053 0.00012 -0.02804 -0.02796 0.08822 D2 2.28535 -0.00281 0.00010 -0.08263 -0.08233 2.20301 D3 -1.94165 -0.00059 0.00016 -0.03894 -0.03859 -1.98024 D4 -3.03548 0.00012 0.00015 -0.03494 -0.03487 -3.07036 D5 -0.86631 -0.00216 0.00013 -0.08953 -0.08925 -0.95556 D6 1.18987 0.00005 0.00019 -0.04584 -0.04551 1.14437 D7 -0.16756 0.00073 -0.00023 0.04889 0.04881 -0.11875 D8 2.98330 0.00012 -0.00026 0.05527 0.05523 3.03854 D9 -0.02803 0.00016 0.00003 -0.00132 -0.00121 -0.02925 D10 2.01922 0.00051 0.00006 -0.01375 -0.01360 2.00562 D11 -2.12742 0.00107 0.00006 -0.00756 -0.00748 -2.13490 D12 -2.12065 0.00076 0.00005 -0.01071 -0.01061 -2.13126 D13 -2.11220 0.00062 -0.00008 0.05706 0.05686 -2.05535 D14 -0.06495 0.00097 -0.00005 0.04462 0.04447 -0.02048 D15 2.07160 0.00153 -0.00004 0.05082 0.05058 2.12218 D16 2.07837 0.00123 -0.00006 0.04766 0.04746 2.12582 D17 2.06557 -0.00122 -0.00012 0.00801 0.00790 2.07347 D18 -2.17036 -0.00087 -0.00009 -0.00443 -0.00448 -2.17484 D19 -0.03381 -0.00031 -0.00008 0.00177 0.00163 -0.03218 D20 -0.02705 -0.00062 -0.00009 -0.00138 -0.00150 -0.02854 D21 3.11593 0.00018 -0.00003 0.00485 0.00473 3.12067 D22 1.07011 0.00057 -0.00008 0.01241 0.01217 1.08228 D23 -1.08989 0.00086 -0.00005 0.01343 0.01316 -1.07674 D24 1.10791 0.00002 0.00006 -0.00186 -0.00168 1.10623 D25 -0.93791 0.00042 0.00001 0.00570 0.00575 -0.93216 D26 -3.09791 0.00071 0.00004 0.00672 0.00674 -3.09117 D27 -0.06784 0.00024 -0.00016 0.03048 0.03014 -0.03770 D28 3.04300 0.00088 -0.00010 0.07832 0.07810 3.12110 D29 -2.20465 0.00056 -0.00021 0.04539 0.04511 -2.15954 D30 0.90619 0.00120 -0.00014 0.09322 0.09307 0.99926 D31 1.99195 0.00056 -0.00019 0.03437 0.03408 2.02603 D32 -1.18039 0.00121 -0.00013 0.08220 0.08204 -1.09835 D33 2.43780 0.00025 -0.00017 0.02763 0.02739 2.46520 D34 -0.73454 0.00090 -0.00010 0.07547 0.07535 -0.65919 D35 -1.05905 -0.00012 0.00005 0.00310 0.00308 -1.05597 D36 0.98866 0.00051 0.00009 -0.01032 -0.01022 0.97844 D37 -3.06710 0.00008 0.00008 -0.00232 -0.00232 -3.06942 D38 -1.01939 0.00071 0.00012 -0.01573 -0.01562 -1.03502 D39 0.14835 -0.00063 0.00024 -0.04970 -0.04961 0.09874 D40 -2.96486 -0.00126 0.00018 -0.09387 -0.09387 -3.05872 D41 -0.00604 -0.00091 -0.00002 -0.00891 -0.00886 -0.01491 D42 2.09831 -0.00074 0.00009 -0.02633 -0.02618 2.07212 D43 -2.11147 -0.00063 0.00006 -0.01926 -0.01917 -2.13064 D44 2.10408 -0.00048 -0.00006 -0.00213 -0.00217 2.10191 D45 -2.07475 -0.00031 0.00005 -0.01955 -0.01949 -2.09425 D46 -0.00135 -0.00021 0.00001 -0.01248 -0.01248 -0.01382 D47 -2.10757 -0.00025 -0.00007 0.00107 0.00101 -2.10656 D48 -0.00322 -0.00008 0.00004 -0.01636 -0.01631 -0.01953 D49 2.07019 0.00002 0.00001 -0.00929 -0.00929 2.06090 D50 1.09759 -0.00093 -0.00005 -0.01460 -0.01460 1.08299 D51 1.54752 -0.00091 -0.00001 -0.01970 -0.01971 1.52781 D52 -0.94278 0.00031 -0.00004 0.00110 0.00094 -0.94185 D53 -3.10771 -0.00035 -0.00002 -0.00113 -0.00118 -3.10889 D54 -1.02939 -0.00064 0.00002 -0.01960 -0.01951 -1.04891 D55 -0.57946 -0.00063 0.00005 -0.02470 -0.02462 -0.60408 D56 -3.06976 0.00059 0.00002 -0.00390 -0.00397 -3.07374 D57 1.04849 -0.00006 0.00005 -0.00613 -0.00609 1.04240 D58 -3.06299 -0.00074 0.00003 -0.02272 -0.02261 -3.08560 D59 -2.61306 -0.00072 0.00007 -0.02782 -0.02771 -2.64077 D60 1.17982 0.00050 0.00004 -0.00702 -0.00707 1.17276 D61 -0.98511 -0.00015 0.00006 -0.00924 -0.00918 -0.99429 D62 -1.07340 -0.00023 -0.00003 -0.00431 -0.00450 -1.07789 D63 -1.51286 -0.00023 -0.00004 0.00131 0.00155 -1.51131 D64 0.96034 -0.00039 0.00004 0.00670 0.00667 0.96701 D65 -3.12153 -0.00056 0.00017 -0.04006 -0.03976 3.12190 D66 3.08520 0.00000 -0.00009 0.00476 0.00446 3.08966 D67 2.64574 0.00000 -0.00010 0.01039 0.01050 2.65624 D68 -1.16425 -0.00016 -0.00002 0.01577 0.01563 -1.14862 D69 1.03707 -0.00033 0.00011 -0.03098 -0.03081 1.00627 D70 1.04664 0.00015 -0.00006 0.00128 0.00106 1.04770 D71 0.60718 0.00015 -0.00007 0.00690 0.00710 0.61428 D72 3.08038 -0.00001 0.00001 0.01228 0.01222 3.09260 D73 -1.00149 -0.00018 0.00014 -0.03447 -0.03421 -1.03570 D74 1.00326 0.00052 0.00005 0.00187 0.00179 1.00505 D75 -2.01120 -0.00063 0.00025 -0.06232 -0.06226 -2.07346 D76 1.00111 -0.00057 0.00002 -0.00321 -0.00305 0.99806 D77 -2.01334 -0.00172 0.00022 -0.06740 -0.06710 -2.08044 D78 -1.00405 0.00066 0.00000 -0.00949 -0.00943 -1.01349 D79 2.26468 -0.00048 0.00020 -0.07368 -0.07348 2.19119 D80 3.10625 0.00038 -0.00013 0.03272 0.03223 3.13848 D81 0.09179 -0.00076 0.00006 -0.03148 -0.03182 0.05997 D82 -0.00498 0.00032 -0.00003 0.00630 0.00626 0.00128 D83 -3.00186 -0.00066 0.00023 -0.06732 -0.06709 -3.06895 D84 3.00669 0.00143 -0.00023 0.07242 0.07197 3.07866 D85 0.00982 0.00045 0.00003 -0.00120 -0.00139 0.00843 D86 -1.03011 0.00108 0.00004 0.01864 0.01873 -1.01138 D87 -1.06381 0.00072 -0.00005 0.03103 0.03088 -1.03293 D88 0.99995 -0.00007 0.00006 0.00181 0.00195 1.00190 D89 -3.13862 0.00036 0.00007 -0.00306 -0.00297 -3.14159 D90 1.96987 0.00211 -0.00021 0.09076 0.09055 2.06042 D91 1.93616 0.00175 -0.00030 0.10315 0.10270 2.03886 D92 -2.28326 0.00096 -0.00020 0.07393 0.07377 -2.20949 D93 -0.13865 0.00139 -0.00018 0.06906 0.06885 -0.06979 Item Value Threshold Converged? Maximum Force 0.007779 0.000450 NO RMS Force 0.001009 0.000300 NO Maximum Displacement 0.118768 0.001800 NO RMS Displacement 0.020686 0.001200 NO Predicted change in Energy=-1.943652D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.472634 1.190837 -0.203883 2 6 0 -0.116765 0.791450 -0.773141 3 6 0 -0.157333 -0.751962 -0.808318 4 6 0 -1.512101 -1.105168 -0.218222 5 8 0 -2.172935 0.054088 0.169489 6 1 0 -0.038879 1.259954 -1.758962 7 1 0 -0.123466 -1.182950 -1.816802 8 8 0 -1.995373 -2.189724 -0.061830 9 8 0 -1.922550 2.291102 -0.054743 10 6 0 2.339742 -0.791249 -0.622018 11 6 0 2.364123 0.758846 -0.559674 12 6 0 1.061588 1.258231 0.123236 13 6 0 0.945080 0.589905 1.475681 14 6 0 0.931037 -0.737416 1.429854 15 6 0 1.035925 -1.316778 0.036630 16 1 0 3.219058 1.117335 0.019462 17 1 0 2.449170 1.189873 -1.565264 18 1 0 2.398198 -1.145577 -1.658570 19 1 0 3.195951 -1.214976 -0.089299 20 1 0 0.821627 1.160636 2.391082 21 1 0 0.787425 -1.369169 2.301902 22 1 0 1.021930 -2.409736 0.028891 23 1 0 1.067220 2.350288 0.195688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523793 0.000000 3 C 2.422772 1.544345 0.000000 4 C 2.296389 2.419102 1.519329 0.000000 5 O 1.386372 2.379094 2.380855 1.389567 0.000000 6 H 2.116294 1.094261 2.228354 3.184032 3.118851 7 H 3.171219 2.233278 1.097241 2.118918 3.110617 8 O 3.423687 3.594792 2.450060 1.197611 2.262682 9 O 1.198019 2.454773 3.597791 3.424886 2.262124 10 C 4.317142 2.926123 2.504323 3.885651 4.658898 11 C 3.877359 2.490268 2.949934 4.314655 4.649007 12 C 2.556136 1.552383 2.528723 3.510858 3.451702 13 C 3.004563 2.495061 2.869246 3.432247 3.422756 14 C 3.487820 2.878976 2.488809 2.969902 3.442331 15 C 3.555115 2.535556 1.567424 2.569467 3.491949 16 H 4.697580 3.444145 3.947089 5.232578 5.497872 17 H 4.151374 2.714815 3.337296 4.772148 5.065889 18 H 4.749556 3.295617 2.721875 4.167334 5.067174 19 H 5.253261 3.932870 3.460619 4.711096 5.522901 20 H 3.463869 3.321021 3.853901 4.169966 3.889387 21 H 4.235618 3.865452 3.308622 3.421775 3.916195 22 H 4.386475 3.491056 2.199954 2.860817 4.036999 23 H 2.820433 2.184130 3.483032 4.331788 3.971376 6 7 8 9 10 6 H 0.000000 7 H 2.445052 0.000000 8 O 4.313746 2.756366 0.000000 9 O 2.741504 4.290757 4.481423 0.000000 10 C 3.340346 2.765561 4.589418 5.290541 0.000000 11 C 2.732000 3.396917 5.286504 4.580211 1.551540 12 C 2.180299 3.335786 4.611687 3.162843 2.527736 13 C 3.446746 3.889119 4.328573 3.668729 2.872805 14 C 3.885714 3.442564 3.591405 4.418021 2.489483 15 C 3.319473 2.190275 3.156025 4.666660 1.552397 16 H 3.714470 4.453722 6.175236 5.274407 2.197131 17 H 2.496561 3.508848 5.782382 4.754610 2.196937 18 H 3.425785 2.526900 4.789915 5.749077 1.096998 19 H 4.401952 3.742168 5.282114 6.204258 1.093814 20 H 4.239481 4.908348 5.017686 3.845844 3.897859 21 H 4.907717 4.222336 3.742259 5.127897 3.360504 22 H 4.217625 2.494698 3.026673 5.547507 2.186278 23 H 2.496585 4.236935 5.482472 3.000824 3.486719 11 12 13 14 15 11 C 0.000000 12 C 1.553174 0.000000 13 C 2.486944 1.513056 0.000000 14 C 2.872413 2.388912 1.328187 0.000000 15 C 2.535331 2.576593 2.390515 1.512526 0.000000 16 H 1.093081 2.164555 2.751314 3.265631 3.269751 17 H 1.097373 2.186570 3.445227 3.871679 3.293421 18 H 2.198991 3.277141 3.866132 3.443475 2.181468 19 H 2.192980 3.273748 3.282251 2.768704 2.166088 20 H 3.353758 2.282593 1.085787 2.130383 3.424463 21 H 3.899108 3.424176 2.132011 1.086372 2.279464 22 H 3.491104 3.669395 3.331209 2.183486 1.093075 23 H 2.187514 1.094472 2.179965 3.328006 3.670647 16 17 18 19 20 16 H 0.000000 17 H 1.763333 0.000000 18 H 2.934343 2.337868 0.000000 19 H 2.334959 2.918810 1.761771 0.000000 20 H 3.372556 4.278133 4.919743 4.175312 0.000000 21 H 4.159937 4.925958 4.281346 3.397442 2.531608 22 H 4.155441 4.187544 2.517884 2.483503 4.285747 23 H 2.486290 2.521368 4.175026 4.162189 2.509052 21 22 23 21 H 0.000000 22 H 2.510847 0.000000 23 H 4.283548 4.763161 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.495130 1.140484 -0.175417 2 6 0 -0.130022 0.782830 -0.750320 3 6 0 -0.122042 -0.761165 -0.782199 4 6 0 -1.462206 -1.155649 -0.184951 5 8 0 -2.157458 -0.016977 0.203569 6 1 0 -0.071586 1.251428 -1.737441 7 1 0 -0.079330 -1.193048 -1.789965 8 8 0 -1.910280 -2.254567 -0.024079 9 8 0 -1.978829 2.226331 -0.026349 10 6 0 2.375877 -0.721274 -0.607713 11 6 0 2.351634 0.828950 -0.548602 12 6 0 1.037213 1.288479 0.139496 13 6 0 0.948200 0.619734 1.493821 14 6 0 0.975824 -0.707466 1.450731 15 6 0 1.092396 -1.286239 0.058191 16 1 0 3.197543 1.215474 0.025734 17 1 0 2.418317 1.260271 -1.555450 18 1 0 2.440615 -1.075820 -1.643816 19 1 0 3.247520 -1.116634 -0.078225 20 1 0 0.811101 1.188263 2.408651 21 1 0 0.856312 -1.341549 2.324722 22 1 0 1.112854 -2.379109 0.052717 23 1 0 1.008728 2.380324 0.209724 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2852200 0.8931758 0.6634302 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 830.8000589460 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274985880. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.757016891 A.U. after 13 cycles Convg = 0.3813D-08 -V/T = 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004426732 0.000009015 0.001883262 2 6 -0.006058114 -0.002024699 -0.001629244 3 6 0.001878565 0.000084516 -0.001176596 4 6 0.002877196 -0.000731025 0.003240235 5 8 -0.005424900 -0.000788126 -0.002055139 6 1 0.002308746 -0.001234373 -0.001326372 7 1 0.001597167 0.002509085 -0.000015764 8 8 -0.000828898 0.000624898 0.000457037 9 8 -0.000372425 -0.001051192 0.000726210 10 6 0.000771051 -0.000513968 -0.000141364 11 6 -0.000642822 -0.000253898 -0.000075485 12 6 0.005067789 0.007673844 0.001199097 13 6 -0.002892268 0.010469801 -0.000706627 14 6 -0.002276830 -0.012017682 -0.000238568 15 6 -0.001150162 -0.002652098 -0.000830934 16 1 0.001121414 -0.000094961 -0.000236024 17 1 -0.000396107 0.000523123 0.000813495 18 1 -0.000170252 -0.000136556 0.000316667 19 1 0.000436053 -0.000406701 -0.000259345 20 1 0.001524183 0.001444879 -0.000215927 21 1 0.002051132 -0.000964421 -0.000212864 22 1 -0.002191145 0.000235593 0.000404104 23 1 -0.001656104 -0.000705053 0.000080149 ------------------------------------------------------------------- Cartesian Forces: Max 0.012017682 RMS 0.002774305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.012008929 RMS 0.001198845 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 DE= -1.61D-03 DEPred=-1.94D-03 R= 8.30D-01 SS= 1.41D+00 RLast= 4.06D-01 DXNew= 6.0000D-01 1.2187D+00 Trust test= 8.30D-01 RLast= 4.06D-01 DXMaxT set to 6.00D-01 ITU= 1 0 -1 0 -1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00607 0.00764 0.01138 0.01243 0.01678 Eigenvalues --- 0.01848 0.01944 0.02110 0.02623 0.02833 Eigenvalues --- 0.03471 0.03654 0.03857 0.04112 0.04411 Eigenvalues --- 0.04813 0.04904 0.05197 0.05325 0.05953 Eigenvalues --- 0.06963 0.07228 0.07302 0.07345 0.07503 Eigenvalues --- 0.08082 0.08409 0.09024 0.09317 0.09536 Eigenvalues --- 0.11526 0.12121 0.13759 0.15837 0.15994 Eigenvalues --- 0.16771 0.18543 0.21653 0.24222 0.24897 Eigenvalues --- 0.25008 0.26577 0.27093 0.28087 0.28906 Eigenvalues --- 0.30263 0.31841 0.32081 0.33752 0.33900 Eigenvalues --- 0.34028 0.34202 0.34275 0.35105 0.35183 Eigenvalues --- 0.35216 0.38252 0.38956 0.41832 0.43563 Eigenvalues --- 0.45451 1.03858 1.04005 RFO step: Lambda=-2.08819040D-03 EMin= 6.06857522D-03 Quartic linear search produced a step of -0.05567. Iteration 1 RMS(Cart)= 0.01738538 RMS(Int)= 0.00067305 Iteration 2 RMS(Cart)= 0.00060252 RMS(Int)= 0.00024218 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00024218 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87955 -0.00044 -0.00024 0.00435 0.00418 2.88373 R2 2.61986 0.00166 0.00040 0.00045 0.00082 2.62069 R3 2.26393 -0.00074 0.00000 -0.00148 -0.00148 2.26244 R4 2.91839 -0.00005 -0.00034 -0.00118 -0.00154 2.91685 R5 2.06785 0.00072 -0.00010 0.00653 0.00643 2.07428 R6 2.93358 0.00235 0.00514 -0.02012 -0.01488 2.91870 R7 2.87112 0.00123 0.00036 0.00724 0.00756 2.87868 R8 2.07349 -0.00039 -0.00021 -0.00419 -0.00435 2.06913 R9 2.96200 -0.00015 -0.00065 -0.02563 -0.02628 2.93573 R10 4.15731 -0.00043 -0.00199 -0.02727 -0.02927 4.12804 R11 2.62590 0.00027 -0.00004 -0.00080 -0.00092 2.62498 R12 2.26316 -0.00017 0.00001 -0.00061 -0.00059 2.26256 R13 4.12017 0.00055 0.00047 -0.01069 -0.01028 4.10988 R14 4.13902 -0.00062 -0.00155 -0.02539 -0.02701 4.11201 R15 2.93199 0.00248 0.00012 0.01117 0.01142 2.94340 R16 2.93360 0.00132 -0.00019 0.00492 0.00476 2.93836 R17 2.07303 -0.00027 0.00003 -0.00071 -0.00069 2.07234 R18 2.06701 0.00038 -0.00002 0.00104 0.00102 2.06802 R19 2.93507 0.00065 -0.00036 0.00729 0.00698 2.94205 R20 2.06562 0.00072 0.00006 0.00179 0.00185 2.06747 R21 2.07373 -0.00058 0.00000 -0.00180 -0.00180 2.07193 R22 2.85926 -0.00080 -0.00088 0.00252 0.00163 2.86090 R23 2.06825 -0.00071 0.00003 -0.00222 -0.00219 2.06606 R24 2.50991 0.01201 0.00142 0.04035 0.04173 2.55164 R25 2.05184 0.00041 0.00002 0.00140 0.00142 2.05326 R26 2.85826 -0.00063 -0.00021 -0.00122 -0.00146 2.85680 R27 2.05295 0.00012 -0.00001 0.00052 0.00051 2.05345 R28 2.06561 -0.00024 -0.00004 -0.00418 -0.00420 2.06141 A1 1.91258 0.00153 0.00013 0.01352 0.01203 1.92461 A2 2.24130 0.00037 0.00007 -0.00185 -0.00194 2.23936 A3 2.12917 -0.00189 -0.00020 -0.01068 -0.01105 2.11813 A4 1.82046 -0.00051 0.00004 -0.00467 -0.00510 1.81536 A5 1.86259 0.00150 0.00184 0.00941 0.01129 1.87389 A6 1.96155 -0.00037 -0.00028 0.00652 0.00650 1.96805 A7 1.99241 -0.00021 0.00177 -0.02327 -0.02127 1.97114 A8 1.91091 0.00111 -0.00040 0.01014 0.00979 1.92071 A9 1.82029 0.00012 -0.00013 0.00163 0.00104 1.82133 A10 1.99619 -0.00132 0.00062 -0.01951 -0.01868 1.97751 A11 1.90482 0.00097 -0.00002 0.00791 0.00791 1.91273 A12 2.38962 0.00097 0.00041 0.01047 0.01089 2.40052 A13 1.86835 0.00112 0.00037 0.00386 0.00433 1.87268 A14 1.96675 -0.00079 -0.00023 0.00584 0.00572 1.97247 A15 1.72642 -0.00095 -0.00042 -0.00461 -0.00478 1.72164 A16 1.60804 0.00036 -0.00086 0.00940 0.00852 1.61656 A17 1.91610 0.00070 0.00012 0.00682 0.00569 1.92179 A18 2.24090 0.00092 -0.00009 0.00240 0.00277 2.24367 A19 2.12605 -0.00161 -0.00005 -0.00881 -0.00840 2.11765 A20 1.94838 -0.00172 -0.00056 -0.00474 -0.00698 1.94140 A21 1.91172 0.00061 0.00010 -0.00216 -0.00213 1.90959 A22 1.93888 -0.00041 -0.00012 -0.00284 -0.00297 1.93591 A23 1.93387 0.00026 0.00015 0.00862 0.00882 1.94269 A24 1.91379 -0.00066 -0.00029 -0.00097 -0.00122 1.91258 A25 1.89616 0.00020 0.00031 -0.00045 -0.00015 1.89601 A26 1.86853 -0.00002 -0.00016 -0.00218 -0.00234 1.86619 A27 1.90256 0.00058 -0.00007 0.00870 0.00857 1.91114 A28 1.94039 0.00008 0.00005 -0.00334 -0.00334 1.93705 A29 1.93565 -0.00029 0.00000 0.00278 0.00283 1.93847 A30 1.89391 0.00038 0.00079 0.00710 0.00793 1.90184 A31 1.91943 -0.00071 -0.00042 -0.01330 -0.01373 1.90571 A32 1.87138 -0.00005 -0.00034 -0.00229 -0.00261 1.86876 A33 1.86085 -0.00101 -0.00066 0.00355 0.00265 1.86350 A34 1.90166 -0.00083 -0.00063 -0.01038 -0.01096 1.89070 A35 1.92000 0.00051 -0.00161 0.00995 0.00828 1.92828 A36 1.61478 -0.00091 -0.00082 0.00151 0.00045 1.61523 A37 2.39370 -0.00043 -0.00021 -0.00773 -0.00791 2.38579 A38 1.62979 0.00043 -0.00189 0.01592 0.01399 1.64378 A39 1.89185 0.00056 0.00092 -0.01245 -0.01155 1.88031 A40 1.92368 0.00119 0.00064 0.01224 0.01293 1.93662 A41 1.96271 -0.00047 0.00120 -0.00305 -0.00183 1.96088 A42 1.99478 -0.00057 -0.00034 0.00312 0.00276 1.99754 A43 2.12959 -0.00111 -0.00016 -0.01060 -0.01113 2.11845 A44 2.15698 0.00170 0.00018 0.01022 0.01003 2.16701 A45 1.99747 -0.00135 -0.00003 -0.00598 -0.00604 1.99142 A46 2.15898 0.00164 -0.00020 0.01215 0.01163 2.17060 A47 2.12447 -0.00028 -0.00016 -0.00318 -0.00367 2.12080 A48 1.86365 -0.00081 0.00050 0.00266 0.00311 1.86675 A49 1.88150 0.00031 0.00041 0.00056 0.00107 1.88257 A50 1.63570 -0.00101 0.00041 -0.00655 -0.00613 1.62958 A51 2.37367 0.00032 0.00064 0.00320 0.00385 2.37752 A52 1.61914 0.00042 -0.00113 0.00859 0.00746 1.62660 A53 1.89588 0.00038 0.00023 -0.00501 -0.00482 1.89106 A54 1.92436 0.00103 0.00028 0.00845 0.00874 1.93309 A55 1.96995 -0.00085 -0.00037 -0.00539 -0.00574 1.96420 D1 0.08822 -0.00067 0.00156 -0.06720 -0.06587 0.02235 D2 2.20301 -0.00045 0.00458 -0.09178 -0.08751 2.11550 D3 -1.98024 -0.00151 0.00215 -0.07985 -0.07785 -2.05809 D4 -3.07036 0.00005 0.00194 -0.00064 0.00132 -3.06904 D5 -0.95556 0.00028 0.00497 -0.02522 -0.02033 -0.97589 D6 1.14437 -0.00078 0.00253 -0.01329 -0.01066 1.13370 D7 -0.11875 0.00106 -0.00272 0.10600 0.10320 -0.01554 D8 3.03854 0.00037 -0.00307 0.04442 0.04138 3.07992 D9 -0.02925 0.00018 0.00007 0.00925 0.00923 -0.02001 D10 2.00562 0.00094 0.00076 0.00497 0.00565 2.01127 D11 -2.13490 0.00055 0.00042 -0.00247 -0.00210 -2.13701 D12 -2.13126 0.00075 0.00059 0.00530 0.00593 -2.12533 D13 -2.05535 -0.00120 -0.00317 0.01253 0.00933 -2.04602 D14 -0.02048 -0.00045 -0.00248 0.00825 0.00574 -0.01473 D15 2.12218 -0.00084 -0.00282 0.00081 -0.00201 2.12017 D16 2.12582 -0.00064 -0.00264 0.00858 0.00602 2.13185 D17 2.07347 0.00003 -0.00044 0.01940 0.01896 2.09243 D18 -2.17484 0.00079 0.00025 0.01512 0.01537 -2.15947 D19 -0.03218 0.00040 -0.00009 0.00768 0.00762 -0.02457 D20 -0.02854 0.00060 0.00008 0.01545 0.01565 -0.01289 D21 3.12067 -0.00121 -0.00026 -0.01633 -0.01685 3.10382 D22 1.08228 -0.00091 -0.00068 0.00165 0.00074 1.08302 D23 -1.07674 -0.00010 -0.00073 0.00587 0.00496 -1.07177 D24 1.10623 -0.00106 0.00009 -0.02074 -0.02061 1.08561 D25 -0.93216 -0.00076 -0.00032 -0.00276 -0.00302 -0.93518 D26 -3.09117 0.00005 -0.00038 0.00145 0.00120 -3.08998 D27 -0.03770 0.00038 -0.00168 0.05162 0.05011 0.01241 D28 3.12110 -0.00060 -0.00435 0.02459 0.02037 3.14147 D29 -2.15954 0.00130 -0.00251 0.07141 0.06903 -2.09052 D30 0.99926 0.00032 -0.00518 0.04438 0.03928 1.03854 D31 2.02603 0.00121 -0.00190 0.06511 0.06326 2.08929 D32 -1.09835 0.00023 -0.00457 0.03808 0.03351 -1.06484 D33 2.46520 0.00101 -0.00152 0.06219 0.06073 2.52593 D34 -0.65919 0.00003 -0.00420 0.03516 0.03099 -0.62820 D35 -1.05597 0.00043 -0.00017 -0.00012 -0.00027 -1.05623 D36 0.97844 0.00062 0.00057 -0.00431 -0.00375 0.97469 D37 -3.06942 0.00013 0.00013 -0.01049 -0.00998 -3.07940 D38 -1.03502 0.00032 0.00087 -0.01468 -0.01346 -1.04847 D39 0.09874 -0.00102 0.00276 -0.10034 -0.09714 0.00160 D40 -3.05872 -0.00008 0.00523 -0.07529 -0.06979 -3.12851 D41 -0.01491 0.00013 0.00049 -0.00388 -0.00344 -0.01835 D42 2.07212 0.00102 0.00146 0.00843 0.00985 2.08197 D43 -2.13064 0.00082 0.00107 0.00520 0.00624 -2.12440 D44 2.10191 -0.00055 0.00012 -0.00838 -0.00829 2.09362 D45 -2.09425 0.00034 0.00109 0.00393 0.00500 -2.08925 D46 -0.01382 0.00014 0.00069 0.00070 0.00139 -0.01243 D47 -2.10656 -0.00067 -0.00006 -0.00734 -0.00742 -2.11398 D48 -0.01953 0.00022 0.00091 0.00497 0.00587 -0.01366 D49 2.06090 0.00002 0.00052 0.00174 0.00225 2.06315 D50 1.08299 -0.00062 0.00081 -0.00745 -0.00664 1.07634 D51 1.52781 -0.00079 0.00110 -0.00994 -0.00883 1.51898 D52 -0.94185 -0.00075 -0.00005 -0.00699 -0.00710 -0.94894 D53 -3.10889 -0.00062 0.00007 -0.00242 -0.00237 -3.11126 D54 -1.04891 -0.00008 0.00109 -0.00191 -0.00081 -1.04972 D55 -0.60408 -0.00025 0.00137 -0.00439 -0.00301 -0.60709 D56 -3.07374 -0.00021 0.00022 -0.00145 -0.00127 -3.07501 D57 1.04240 -0.00008 0.00034 0.00312 0.00346 1.04586 D58 -3.08560 0.00020 0.00126 0.00149 0.00275 -3.08284 D59 -2.64077 0.00002 0.00154 -0.00099 0.00056 -2.64021 D60 1.17276 0.00007 0.00039 0.00196 0.00230 1.17505 D61 -0.99429 0.00019 0.00051 0.00653 0.00702 -0.98727 D62 -1.07789 0.00144 0.00025 0.02051 0.02084 -1.05705 D63 -1.51131 0.00099 -0.00009 0.01823 0.01813 -1.49318 D64 0.96701 0.00023 -0.00037 0.00394 0.00368 0.97068 D65 3.12190 0.00078 0.00221 -0.00024 0.00198 3.12387 D66 3.08966 0.00077 -0.00025 0.01504 0.01481 3.10447 D67 2.65624 0.00032 -0.00058 0.01276 0.01210 2.66834 D68 -1.14862 -0.00044 -0.00087 -0.00153 -0.00236 -1.15098 D69 1.00627 0.00011 0.00172 -0.00571 -0.00406 1.00221 D70 1.04770 0.00101 -0.00006 0.02114 0.02111 1.06881 D71 0.61428 0.00056 -0.00040 0.01886 0.01840 0.63268 D72 3.09260 -0.00020 -0.00068 0.00457 0.00394 3.09654 D73 -1.03570 0.00035 0.00190 0.00039 0.00224 -1.03346 D74 1.00505 -0.00066 -0.00010 -0.00427 -0.00446 1.00058 D75 -2.07346 -0.00105 0.00347 -0.05143 -0.04785 -2.12131 D76 0.99806 -0.00050 0.00017 -0.01718 -0.01703 0.98103 D77 -2.08044 -0.00088 0.00374 -0.06433 -0.06042 -2.14086 D78 -1.01349 0.00067 0.00053 0.00380 0.00423 -1.00925 D79 2.19119 0.00029 0.00409 -0.04335 -0.03916 2.15204 D80 3.13848 -0.00092 -0.00179 -0.00099 -0.00287 3.13561 D81 0.05997 -0.00130 0.00177 -0.04815 -0.04626 0.01372 D82 0.00128 -0.00034 -0.00035 -0.00491 -0.00527 -0.00399 D83 -3.06895 -0.00056 0.00374 -0.05161 -0.04819 -3.11714 D84 3.07866 -0.00007 -0.00401 0.04222 0.03862 3.11728 D85 0.00843 -0.00028 0.00008 -0.00448 -0.00430 0.00413 D86 -1.01138 0.00032 -0.00104 0.00948 0.00852 -1.00286 D87 -1.03293 0.00065 -0.00172 0.02520 0.02358 -1.00935 D88 1.00190 -0.00027 -0.00011 0.01032 0.01024 1.01214 D89 -3.14159 0.00075 0.00017 0.01391 0.01410 -3.12748 D90 2.06042 0.00062 -0.00504 0.05586 0.05078 2.11120 D91 2.03886 0.00095 -0.00572 0.07158 0.06584 2.10470 D92 -2.20949 0.00003 -0.00411 0.05670 0.05251 -2.15699 D93 -0.06979 0.00105 -0.00383 0.06028 0.05637 -0.01343 Item Value Threshold Converged? Maximum Force 0.012009 0.000450 NO RMS Force 0.001199 0.000300 NO Maximum Displacement 0.127609 0.001800 NO RMS Displacement 0.017373 0.001200 NO Predicted change in Energy=-1.164411D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.476790 1.182977 -0.192253 2 6 0 -0.115188 0.793819 -0.760841 3 6 0 -0.152921 -0.748791 -0.798451 4 6 0 -1.516903 -1.107359 -0.222675 5 8 0 -2.216920 0.047688 0.101961 6 1 0 -0.035954 1.244265 -1.758681 7 1 0 -0.109877 -1.158516 -1.812928 8 8 0 -1.994168 -2.192520 -0.054857 9 8 0 -1.932403 2.279937 -0.042369 10 6 0 2.338144 -0.797471 -0.618349 11 6 0 2.365281 0.758519 -0.553381 12 6 0 1.059402 1.273407 0.119975 13 6 0 0.943718 0.604595 1.473217 14 6 0 0.929792 -0.744921 1.430305 15 6 0 1.027301 -1.319210 0.035286 16 1 0 3.225609 1.111656 0.022897 17 1 0 2.449243 1.193441 -1.556340 18 1 0 2.395806 -1.147102 -1.656154 19 1 0 3.190653 -1.232565 -0.087757 20 1 0 0.860559 1.186848 2.386799 21 1 0 0.830541 -1.385365 2.302525 22 1 0 0.999649 -2.409692 0.029120 23 1 0 1.061465 2.364197 0.194141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526007 0.000000 3 C 2.419056 1.543529 0.000000 4 C 2.290889 2.422582 1.523330 0.000000 5 O 1.386808 2.391321 2.388559 1.389081 0.000000 6 H 2.129192 1.097663 2.215399 3.175320 3.106508 7 H 3.158738 2.217775 1.094939 2.123969 3.092145 8 O 3.417681 3.598221 2.455091 1.197297 2.256711 9 O 1.197234 2.454999 3.593245 3.417445 2.254932 10 C 4.319428 2.927686 2.498042 3.887670 4.688470 11 C 3.882279 2.489380 2.945061 4.319979 4.683089 12 C 2.556939 1.544508 2.530320 3.524599 3.498142 13 C 2.994525 2.479537 2.862647 3.444051 3.490003 14 C 3.484411 2.874164 2.477828 2.974897 3.506354 15 C 3.547279 2.530611 1.553519 2.566008 3.521055 16 H 4.707858 3.446185 3.943392 5.241731 5.546116 17 H 4.156269 2.714557 3.334354 4.775212 5.082892 18 H 4.750713 3.297552 2.718514 4.167221 5.078950 19 H 5.256499 3.935461 3.452334 4.711152 5.560295 20 H 3.480621 3.318763 3.862597 4.210114 3.998630 21 H 4.259586 3.876526 3.314887 3.458961 4.022828 22 H 4.369100 3.482726 2.184464 2.844733 4.048499 23 H 2.826184 2.182336 3.485781 4.344354 4.015285 6 7 8 9 10 6 H 0.000000 7 H 2.404529 0.000000 8 O 4.306867 2.776784 0.000000 9 O 2.759504 4.275447 4.472902 0.000000 10 C 3.332474 2.747759 4.586133 5.295259 0.000000 11 C 2.730316 3.374594 5.287906 4.587585 1.557582 12 C 2.174857 3.319273 4.622500 3.160753 2.543391 13 C 3.437164 3.875225 4.334748 3.657301 2.878343 14 C 3.880612 3.430820 3.584799 4.417091 2.486604 15 C 3.304577 2.175981 3.146438 4.660444 1.554915 16 H 3.718789 4.432764 6.178162 5.289066 2.200807 17 H 2.493938 3.485202 5.784728 4.761449 2.203611 18 H 3.412126 2.510609 4.788416 5.751721 1.096635 19 H 4.397460 3.724942 5.273041 6.211717 1.094351 20 H 4.241702 4.907156 5.052848 3.859577 3.892517 21 H 4.915196 4.227623 3.766660 5.154302 3.339160 22 H 4.197631 2.487897 3.002858 5.531245 2.193181 23 H 2.504414 4.220174 5.492045 3.004377 3.505166 11 12 13 14 15 11 C 0.000000 12 C 1.556868 0.000000 13 C 2.480248 1.513921 0.000000 14 C 2.873320 2.409856 1.350269 0.000000 15 C 2.540409 2.594198 2.403259 1.511751 0.000000 16 H 1.094059 2.174405 2.750920 3.270848 3.277471 17 H 1.096419 2.179010 3.433884 3.871178 3.296757 18 H 2.201915 3.286255 3.869104 3.440520 2.182521 19 H 2.205098 3.296252 3.295529 2.766550 2.168579 20 H 3.330512 2.277174 1.086538 2.156711 3.440602 21 H 3.886883 3.447458 2.158819 1.086641 2.276722 22 H 3.498831 3.684704 3.342824 2.177077 1.090850 23 H 2.199301 1.093311 2.178555 3.348440 3.686989 16 17 18 19 20 16 H 0.000000 17 H 1.761653 0.000000 18 H 2.934241 2.343280 0.000000 19 H 2.347091 2.931199 1.760385 0.000000 20 H 3.344719 4.251153 4.914242 4.172088 0.000000 21 H 4.143449 4.915412 4.263563 3.362577 2.573768 22 H 4.165913 4.194946 2.526567 2.489937 4.302685 23 H 2.506332 2.522058 4.187276 4.189225 2.496851 21 22 23 21 H 0.000000 22 H 2.499243 0.000000 23 H 4.307879 4.777141 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.491182 1.138257 -0.157825 2 6 0 -0.124778 0.784632 -0.737985 3 6 0 -0.119357 -0.758603 -0.767623 4 6 0 -1.466981 -1.152428 -0.176569 5 8 0 -2.196084 -0.015873 0.149312 6 1 0 -0.068051 1.231934 -1.738768 7 1 0 -0.074708 -1.172225 -1.780448 8 8 0 -1.911787 -2.249708 0.001321 9 8 0 -1.976061 2.222720 -0.008825 10 6 0 2.373734 -0.736196 -0.612035 11 6 0 2.357612 0.820257 -0.555001 12 6 0 1.044386 1.301673 0.128749 13 6 0 0.960864 0.636917 1.486350 14 6 0 0.984583 -0.712661 1.450222 15 6 0 1.084589 -1.291225 0.057149 16 1 0 3.213239 1.200467 0.010958 17 1 0 2.419452 1.252149 -1.560874 18 1 0 2.431071 -1.089459 -1.648628 19 1 0 3.243328 -1.144352 -0.087801 20 1 0 0.870264 1.221342 2.397835 21 1 0 0.911977 -1.351099 2.326528 22 1 0 1.087643 -2.382071 0.056626 23 1 0 1.016411 2.392460 0.197519 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2878116 0.8895164 0.6601263 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 829.9622579639 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274985880. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.757647824 A.U. after 13 cycles Convg = 0.4084D-08 -V/T = 2.0092 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 -0.000532275 0.001872041 -0.005903676 2 6 -0.007007657 -0.002454096 -0.003114464 3 6 -0.001132333 0.001786296 -0.000845201 4 6 0.000311374 -0.001254710 0.000057109 5 8 0.001517005 -0.000820333 0.000162588 6 1 0.000053656 -0.000512369 0.000996580 7 1 0.000377218 0.000800516 -0.001192272 8 8 0.000490111 -0.000838886 0.000549522 9 8 0.000974550 0.001440001 0.002962394 10 6 -0.000723304 0.001261006 -0.000081757 11 6 -0.000322180 -0.000453663 -0.000473683 12 6 0.006500174 0.000449979 0.004816485 13 6 -0.001374839 -0.011438066 0.000634352 14 6 -0.000523175 0.012318669 0.000562365 15 6 0.001431859 -0.001326059 0.001970723 16 1 0.000015274 -0.000028697 -0.000073122 17 1 0.000478731 -0.000216089 -0.000376908 18 1 -0.000193174 -0.000073819 -0.000076417 19 1 0.000293214 0.000838548 -0.000133026 20 1 0.000634627 -0.000446721 0.000045109 21 1 0.000833875 0.000679837 0.000008367 22 1 -0.001122570 -0.001350620 0.000030777 23 1 -0.000980159 -0.000232765 -0.000525846 ------------------------------------------------------------------- Cartesian Forces: Max 0.012318669 RMS 0.002688465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010261854 RMS 0.001083008 Search for a local minimum. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 10 11 DE= -6.31D-04 DEPred=-1.16D-03 R= 5.42D-01 SS= 1.41D+00 RLast= 3.24D-01 DXNew= 1.0091D+00 9.7275D-01 Trust test= 5.42D-01 RLast= 3.24D-01 DXMaxT set to 9.73D-01 ITU= 1 1 0 -1 0 -1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00606 0.00739 0.01127 0.01491 0.01673 Eigenvalues --- 0.01847 0.01931 0.02108 0.02611 0.02853 Eigenvalues --- 0.03464 0.03517 0.03790 0.04216 0.04420 Eigenvalues --- 0.04767 0.04869 0.05197 0.05272 0.05841 Eigenvalues --- 0.06863 0.07242 0.07299 0.07371 0.07385 Eigenvalues --- 0.08007 0.08402 0.08855 0.09414 0.09586 Eigenvalues --- 0.11687 0.12384 0.13262 0.15981 0.16014 Eigenvalues --- 0.16500 0.18468 0.21826 0.24339 0.24923 Eigenvalues --- 0.25085 0.26778 0.27173 0.28170 0.28956 Eigenvalues --- 0.30243 0.31982 0.32889 0.33816 0.33982 Eigenvalues --- 0.34182 0.34244 0.34824 0.35101 0.35187 Eigenvalues --- 0.35279 0.38337 0.41658 0.42901 0.45043 Eigenvalues --- 0.49884 1.03948 1.04086 RFO step: Lambda=-7.12089552D-04 EMin= 6.05575537D-03 Quartic linear search produced a step of -0.28437. Iteration 1 RMS(Cart)= 0.01017462 RMS(Int)= 0.00028375 Iteration 2 RMS(Cart)= 0.00022411 RMS(Int)= 0.00013458 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00013458 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88373 -0.00154 -0.00119 -0.00568 -0.00673 2.87700 R2 2.62069 0.00119 -0.00023 0.00345 0.00330 2.62398 R3 2.26244 0.00132 0.00042 0.00022 0.00064 2.26308 R4 2.91685 -0.00124 0.00044 -0.00333 -0.00283 2.91401 R5 2.07428 -0.00216 -0.00183 0.00028 -0.00158 2.07270 R6 2.91870 0.00406 0.00423 0.02046 0.02465 2.94335 R7 2.87868 -0.00109 -0.00215 -0.00061 -0.00290 2.87578 R8 2.06913 0.00000 0.00124 0.00074 0.00196 2.07109 R9 2.93573 0.00091 0.00747 0.00138 0.00884 2.94457 R10 4.12804 0.00024 0.00832 -0.00353 0.00479 4.13283 R11 2.62498 0.00029 0.00026 0.00092 0.00111 2.62609 R12 2.26256 0.00064 0.00017 0.00018 0.00035 2.26292 R13 4.10988 0.00163 0.00292 0.01355 0.01654 4.12642 R14 4.11201 0.00098 0.00768 0.00152 0.00924 4.12124 R15 2.94340 -0.00231 -0.00325 0.00065 -0.00266 2.94074 R16 2.93836 -0.00012 -0.00135 0.00250 0.00112 2.93948 R17 2.07234 0.00008 0.00020 -0.00044 -0.00024 2.07210 R18 2.06802 -0.00016 -0.00029 0.00061 0.00032 2.06834 R19 2.94205 -0.00038 -0.00198 0.00028 -0.00172 2.94033 R20 2.06747 -0.00003 -0.00053 0.00132 0.00079 2.06826 R21 2.07193 0.00029 0.00051 -0.00071 -0.00020 2.07173 R22 2.86090 0.00118 -0.00046 0.00085 0.00038 2.86128 R23 2.06606 -0.00027 0.00062 -0.00250 -0.00188 2.06418 R24 2.55164 -0.01026 -0.01187 -0.00131 -0.01316 2.53847 R25 2.05326 -0.00025 -0.00040 0.00035 -0.00005 2.05321 R26 2.85680 0.00175 0.00042 0.00079 0.00121 2.85801 R27 2.05345 -0.00047 -0.00014 -0.00035 -0.00049 2.05296 R28 2.06141 0.00112 0.00120 0.00229 0.00347 2.06488 A1 1.92461 -0.00151 -0.00342 -0.00118 -0.00448 1.92013 A2 2.23936 0.00042 0.00055 0.00436 0.00395 2.24331 A3 2.11813 0.00118 0.00314 -0.00081 0.00138 2.11951 A4 1.81536 0.00107 0.00145 0.00274 0.00445 1.81981 A5 1.87389 -0.00012 -0.00321 0.01285 0.00958 1.88347 A6 1.96805 0.00004 -0.00185 -0.00647 -0.00846 1.95959 A7 1.97114 0.00068 0.00605 -0.00327 0.00265 1.97379 A8 1.92071 -0.00132 -0.00278 -0.00208 -0.00492 1.91579 A9 1.82133 0.00057 -0.00030 0.00019 0.00004 1.82138 A10 1.97751 -0.00038 0.00531 -0.00943 -0.00419 1.97332 A11 1.91273 -0.00040 -0.00225 0.00541 0.00317 1.91590 A12 2.40052 0.00005 -0.00310 0.00730 0.00420 2.40472 A13 1.87268 0.00053 -0.00123 0.01205 0.01081 1.88349 A14 1.97247 -0.00045 -0.00163 -0.00844 -0.01013 1.96234 A15 1.72164 -0.00102 0.00136 -0.01058 -0.00932 1.71231 A16 1.61656 0.00035 -0.00242 0.00395 0.00156 1.61812 A17 1.92179 -0.00114 -0.00162 -0.00124 -0.00261 1.91919 A18 2.24367 -0.00006 -0.00079 0.00252 0.00153 2.24520 A19 2.11765 0.00120 0.00239 -0.00110 0.00108 2.11873 A20 1.94140 0.00100 0.00199 -0.00025 0.00250 1.94390 A21 1.90959 0.00007 0.00061 0.00142 0.00203 1.91162 A22 1.93591 0.00055 0.00084 -0.00116 -0.00031 1.93559 A23 1.94269 -0.00099 -0.00251 -0.00098 -0.00349 1.93919 A24 1.91258 -0.00031 0.00035 -0.00202 -0.00168 1.91089 A25 1.89601 0.00061 0.00004 0.00388 0.00394 1.89995 A26 1.86619 0.00007 0.00067 -0.00113 -0.00046 1.86573 A27 1.91114 -0.00072 -0.00244 0.00278 0.00036 1.91150 A28 1.93705 -0.00011 0.00095 -0.00202 -0.00104 1.93601 A29 1.93847 0.00026 -0.00080 0.00044 -0.00039 1.93808 A30 1.90184 0.00014 -0.00225 0.00263 0.00036 1.90220 A31 1.90571 0.00066 0.00390 -0.00129 0.00261 1.90832 A32 1.86876 -0.00020 0.00074 -0.00261 -0.00187 1.86689 A33 1.86350 0.00026 -0.00075 -0.00577 -0.00643 1.85707 A34 1.89070 0.00005 0.00312 -0.00658 -0.00345 1.88725 A35 1.92828 -0.00077 -0.00235 -0.00610 -0.00843 1.91985 A36 1.61523 0.00023 -0.00013 -0.00690 -0.00695 1.60827 A37 2.38579 -0.00069 0.00225 -0.00779 -0.00553 2.38026 A38 1.64378 -0.00013 -0.00398 0.00033 -0.00362 1.64016 A39 1.88031 0.00023 0.00328 0.00322 0.00647 1.88678 A40 1.93662 -0.00028 -0.00368 0.01274 0.00899 1.94560 A41 1.96088 0.00052 0.00052 0.00192 0.00236 1.96324 A42 1.99754 0.00052 -0.00079 0.00379 0.00299 2.00053 A43 2.11845 0.00012 0.00317 -0.00483 -0.00156 2.11689 A44 2.16701 -0.00064 -0.00285 0.00147 -0.00128 2.16573 A45 1.99142 0.00131 0.00172 0.00150 0.00322 1.99464 A46 2.17060 -0.00120 -0.00331 0.00108 -0.00213 2.16847 A47 2.12080 -0.00010 0.00104 -0.00202 -0.00088 2.11992 A48 1.86675 0.00040 -0.00088 -0.00523 -0.00608 1.86067 A49 1.88257 0.00019 -0.00031 -0.00057 -0.00091 1.88166 A50 1.62958 -0.00005 0.00174 -0.00890 -0.00714 1.62243 A51 2.37752 0.00005 -0.00110 -0.00047 -0.00159 2.37593 A52 1.62660 -0.00032 -0.00212 0.00104 -0.00106 1.62554 A53 1.89106 -0.00063 0.00137 0.00090 0.00226 1.89332 A54 1.93309 0.00043 -0.00248 0.00837 0.00584 1.93893 A55 1.96420 0.00060 0.00163 0.00077 0.00239 1.96659 D1 0.02235 0.00021 0.01873 -0.01468 0.00408 0.02643 D2 2.11550 0.00148 0.02489 -0.01103 0.01399 2.12949 D3 -2.05809 0.00111 0.02214 -0.01051 0.01163 -2.04646 D4 -3.06904 -0.00200 -0.00038 -0.06950 -0.06994 -3.13897 D5 -0.97589 -0.00073 0.00578 -0.06585 -0.06002 -1.03592 D6 1.13370 -0.00110 0.00303 -0.06533 -0.06238 1.07132 D7 -0.01554 -0.00016 -0.02935 0.02219 -0.00712 -0.02266 D8 3.07992 0.00186 -0.01177 0.07274 0.06084 3.14076 D9 -0.02001 -0.00021 -0.00263 0.00262 0.00003 -0.01998 D10 2.01127 0.00058 -0.00161 0.01246 0.01091 2.02218 D11 -2.13701 0.00020 0.00060 0.00968 0.01033 -2.12668 D12 -2.12533 0.00072 -0.00169 0.01405 0.01240 -2.11293 D13 -2.04602 -0.00103 -0.00265 -0.01270 -0.01538 -2.06140 D14 -0.01473 -0.00024 -0.00163 -0.00286 -0.00450 -0.01924 D15 2.12017 -0.00062 0.00057 -0.00565 -0.00508 2.11509 D16 2.13185 -0.00011 -0.00171 -0.00127 -0.00301 2.12884 D17 2.09243 -0.00022 -0.00539 -0.00450 -0.00990 2.08253 D18 -2.15947 0.00057 -0.00437 0.00534 0.00097 -2.15850 D19 -0.02457 0.00019 -0.00217 0.00255 0.00040 -0.02417 D20 -0.01289 0.00070 -0.00445 0.00693 0.00247 -0.01042 D21 3.10382 0.00128 0.00479 -0.00424 0.00075 3.10456 D22 1.08302 0.00084 -0.00021 -0.00177 -0.00179 1.08123 D23 -1.07177 0.00066 -0.00141 0.00416 0.00291 -1.06886 D24 1.08561 0.00077 0.00586 -0.00239 0.00343 1.08904 D25 -0.93518 0.00034 0.00086 0.00008 0.00089 -0.93429 D26 -3.08998 0.00015 -0.00034 0.00601 0.00560 -3.08438 D27 0.01241 0.00010 -0.01425 0.01003 -0.00428 0.00813 D28 3.14147 0.00044 -0.00579 0.02705 0.02121 -3.12051 D29 -2.09052 -0.00001 -0.01963 0.01500 -0.00469 -2.09521 D30 1.03854 0.00032 -0.01117 0.03203 0.02080 1.05934 D31 2.08929 -0.00026 -0.01799 0.01223 -0.00574 2.08355 D32 -1.06484 0.00008 -0.00953 0.02925 0.01975 -1.04509 D33 2.52593 -0.00015 -0.01727 0.01207 -0.00518 2.52075 D34 -0.62820 0.00019 -0.00881 0.02910 0.02031 -0.60789 D35 -1.05623 -0.00055 0.00008 -0.00184 -0.00176 -1.05800 D36 0.97469 -0.00097 0.00107 -0.00375 -0.00268 0.97201 D37 -3.07940 -0.00073 0.00284 -0.00048 0.00223 -3.07717 D38 -1.04847 -0.00115 0.00383 -0.00240 0.00132 -1.04716 D39 0.00160 0.00004 0.02762 -0.02029 0.00721 0.00881 D40 -3.12851 -0.00026 0.01985 -0.03591 -0.01612 3.13855 D41 -0.01835 0.00037 0.00098 0.00094 0.00194 -0.01641 D42 2.08197 0.00000 -0.00280 0.00475 0.00196 2.08393 D43 -2.12440 -0.00015 -0.00177 0.00045 -0.00132 -2.12572 D44 2.09362 0.00038 0.00236 -0.00140 0.00097 2.09459 D45 -2.08925 0.00001 -0.00142 0.00241 0.00099 -2.08825 D46 -0.01243 -0.00014 -0.00039 -0.00189 -0.00229 -0.01472 D47 -2.11398 0.00019 0.00211 -0.00421 -0.00209 -2.11607 D48 -0.01366 -0.00018 -0.00167 -0.00040 -0.00206 -0.01572 D49 2.06315 -0.00033 -0.00064 -0.00471 -0.00534 2.05781 D50 1.07634 0.00100 0.00189 0.00100 0.00288 1.07923 D51 1.51898 0.00059 0.00251 -0.00155 0.00096 1.51994 D52 -0.94894 0.00088 0.00202 0.00393 0.00597 -0.94297 D53 -3.11126 0.00027 0.00067 -0.00311 -0.00245 -3.11372 D54 -1.04972 0.00047 0.00023 0.00282 0.00305 -1.04667 D55 -0.60709 0.00006 0.00086 0.00027 0.00112 -0.60596 D56 -3.07501 0.00035 0.00036 0.00575 0.00614 -3.06887 D57 1.04586 -0.00026 -0.00098 -0.00129 -0.00229 1.04357 D58 -3.08284 0.00021 -0.00078 0.00310 0.00231 -3.08053 D59 -2.64021 -0.00020 -0.00016 0.00054 0.00038 -2.63983 D60 1.17505 0.00009 -0.00065 0.00603 0.00540 1.18045 D61 -0.98727 -0.00052 -0.00200 -0.00102 -0.00303 -0.99029 D62 -1.05705 -0.00103 -0.00593 0.00090 -0.00505 -1.06210 D63 -1.49318 -0.00017 -0.00516 0.00329 -0.00186 -1.49504 D64 0.97068 -0.00072 -0.00105 -0.00806 -0.00914 0.96155 D65 3.12387 -0.00010 -0.00056 0.00458 0.00407 3.12794 D66 3.10447 -0.00053 -0.00421 0.00000 -0.00422 3.10025 D67 2.66834 0.00033 -0.00344 0.00239 -0.00103 2.66731 D68 -1.15098 -0.00023 0.00067 -0.00895 -0.00831 -1.15929 D69 1.00221 0.00040 0.00115 0.00368 0.00490 1.00711 D70 1.06881 -0.00074 -0.00600 0.00237 -0.00365 1.06516 D71 0.63268 0.00013 -0.00523 0.00476 -0.00046 0.63222 D72 3.09654 -0.00043 -0.00112 -0.00658 -0.00773 3.08881 D73 -1.03346 0.00020 -0.00064 0.00605 0.00547 -1.02798 D74 1.00058 0.00028 0.00127 0.00236 0.00368 1.00427 D75 -2.12131 0.00008 0.01361 -0.02092 -0.00733 -2.12864 D76 0.98103 -0.00006 0.00484 -0.00297 0.00190 0.98293 D77 -2.14086 -0.00026 0.01718 -0.02625 -0.00912 -2.14998 D78 -1.00925 -0.00017 -0.00120 0.01080 0.00964 -0.99961 D79 2.15204 -0.00038 0.01113 -0.01248 -0.00137 2.15067 D80 3.13561 -0.00031 0.00082 -0.00868 -0.00780 3.12781 D81 0.01372 -0.00052 0.01315 -0.03196 -0.01882 -0.00510 D82 -0.00399 -0.00007 0.00150 -0.00619 -0.00469 -0.00868 D83 -3.11714 -0.00033 0.01370 -0.02837 -0.01458 -3.13172 D84 3.11728 0.00015 -0.01098 0.01774 0.00668 3.12395 D85 0.00413 -0.00011 0.00122 -0.00443 -0.00322 0.00091 D86 -1.00286 -0.00052 -0.00242 0.00481 0.00235 -1.00051 D87 -1.00935 0.00060 -0.00671 0.01310 0.00635 -1.00300 D88 1.01214 -0.00026 -0.00291 -0.00117 -0.00409 1.00805 D89 -3.12748 0.00023 -0.00401 0.01060 0.00655 -3.12093 D90 2.11120 -0.00029 -0.01444 0.02633 0.01191 2.12311 D91 2.10470 0.00083 -0.01872 0.03463 0.01591 2.12061 D92 -2.15699 -0.00003 -0.01493 0.02036 0.00547 -2.15152 D93 -0.01343 0.00046 -0.01603 0.03212 0.01612 0.00269 Item Value Threshold Converged? Maximum Force 0.010262 0.000450 NO RMS Force 0.001083 0.000300 NO Maximum Displacement 0.087278 0.001800 NO RMS Displacement 0.010190 0.001200 NO Predicted change in Energy=-4.888196D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.475155 1.184810 -0.204797 2 6 0 -0.119327 0.792141 -0.775214 3 6 0 -0.152824 -0.749173 -0.808106 4 6 0 -1.512391 -1.109555 -0.227098 5 8 0 -2.209861 0.046847 0.100691 6 1 0 -0.029443 1.241800 -1.771586 7 1 0 -0.101005 -1.158163 -1.823588 8 8 0 -1.979681 -2.195328 -0.035515 9 8 0 -1.907329 2.282027 0.003816 10 6 0 2.336018 -0.796688 -0.616852 11 6 0 2.363731 0.757971 -0.554053 12 6 0 1.060146 1.274385 0.120472 13 6 0 0.931314 0.602514 1.471236 14 6 0 0.919324 -0.740090 1.429618 15 6 0 1.025245 -1.320189 0.036922 16 1 0 3.225854 1.110659 0.020609 17 1 0 2.449366 1.191033 -1.557560 18 1 0 2.392728 -1.147367 -1.654221 19 1 0 3.191833 -1.227849 -0.088028 20 1 0 0.848180 1.184183 2.385161 21 1 0 0.824661 -1.377993 2.303885 22 1 0 0.992266 -2.412366 0.031852 23 1 0 1.052389 2.364227 0.193544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522443 0.000000 3 C 2.419262 1.542030 0.000000 4 C 2.294775 2.420229 1.521798 0.000000 5 O 1.388551 2.386002 2.385574 1.389668 0.000000 6 H 2.132641 1.096827 2.215286 3.180165 3.112484 7 H 3.162008 2.214297 1.095975 2.131468 3.098738 8 O 3.421773 3.596254 2.454723 1.197483 2.258071 9 O 1.197573 2.454302 3.595230 3.422298 2.257640 10 C 4.315224 2.928853 2.496632 3.880728 4.678829 11 C 3.878300 2.493122 2.944329 4.314960 4.674627 12 C 2.557649 1.557552 2.535417 3.524475 3.492876 13 C 2.989856 2.487235 2.863182 3.433251 3.471907 14 C 3.479954 2.878856 2.481328 2.965544 3.489572 15 C 3.547597 2.536050 1.558197 2.560014 3.512658 16 H 4.706993 3.453262 3.944770 5.238480 5.539414 17 H 4.151129 2.714657 3.331288 4.770572 5.076156 18 H 4.743458 3.293140 2.711882 4.157893 5.068500 19 H 5.255029 3.939082 3.454616 4.707766 5.553267 20 H 3.479333 3.328323 3.864819 4.202074 3.982957 21 H 4.260351 3.883484 3.321954 3.455394 4.011553 22 H 4.368505 3.486526 2.187000 2.835080 4.038080 23 H 2.817477 2.186976 3.485556 4.338456 4.002642 6 7 8 9 10 6 H 0.000000 7 H 2.401593 0.000000 8 O 4.316390 2.793267 0.000000 9 O 2.785782 4.293847 4.478112 0.000000 10 C 3.329302 2.743348 4.573774 5.279177 0.000000 11 C 2.728326 3.370194 5.277886 4.569017 1.556173 12 C 2.183609 3.323391 4.615602 3.136057 2.541819 13 C 3.442039 3.875761 4.309537 3.609983 2.879422 14 C 3.882751 3.434997 3.559292 4.376765 2.489632 15 C 3.308604 2.180869 3.130607 4.645110 1.555506 16 H 3.718349 4.429063 6.166870 5.265164 2.199121 17 H 2.488550 3.477627 5.779318 4.754888 2.202002 18 H 3.404234 2.499501 4.778744 5.744591 1.096507 19 H 4.394332 3.722876 5.261495 6.191052 1.094519 20 H 4.248775 4.909287 5.027679 3.803800 3.892247 21 H 4.919581 4.235707 3.742347 5.113691 3.339584 22 H 4.201096 2.492172 2.980622 5.517768 2.199296 23 H 2.508374 4.219759 5.480461 2.966931 3.506541 11 12 13 14 15 11 C 0.000000 12 C 1.555957 0.000000 13 C 2.485514 1.514124 0.000000 14 C 2.874970 2.406617 1.343303 0.000000 15 C 2.541563 2.596154 2.400597 1.512394 0.000000 16 H 1.094478 2.174183 2.761783 3.275769 3.279019 17 H 1.096313 2.180062 3.438668 3.872144 3.297989 18 H 2.200346 3.284843 3.868630 3.441927 2.181707 19 H 2.201457 3.293743 3.300225 2.775871 2.172152 20 H 3.334296 2.276375 1.086512 2.149639 3.437652 21 H 3.885729 3.443524 2.151067 1.086382 2.276554 22 H 3.503604 3.688441 3.341413 2.180728 1.092687 23 H 2.204219 1.092316 2.179630 3.344005 3.687843 16 17 18 19 20 16 H 0.000000 17 H 1.760684 0.000000 18 H 2.932207 2.341082 0.000000 19 H 2.341277 2.926050 1.760116 0.000000 20 H 3.354079 4.255454 4.913081 4.174598 0.000000 21 H 4.143968 4.914298 4.263641 3.368576 2.563572 22 H 4.171420 4.199269 2.530684 2.501110 4.300463 23 H 2.515013 2.528694 4.188322 4.190408 2.497477 21 22 23 21 H 0.000000 22 H 2.502030 0.000000 23 H 4.302280 4.779707 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.488719 1.142182 -0.185659 2 6 0 -0.125538 0.780005 -0.758720 3 6 0 -0.118665 -0.761895 -0.777500 4 6 0 -1.465750 -1.152478 -0.187014 5 8 0 -2.191932 -0.011815 0.133492 6 1 0 -0.051841 1.222710 -1.759525 7 1 0 -0.060539 -1.178681 -1.789465 8 8 0 -1.903509 -2.248334 0.016537 9 8 0 -1.948663 2.229550 0.014994 10 6 0 2.371376 -0.742339 -0.597260 11 6 0 2.358500 0.813022 -0.548668 12 6 0 1.044745 1.301223 0.127135 13 6 0 0.939495 0.638620 1.484504 14 6 0 0.962608 -0.704162 1.455100 15 6 0 1.077671 -1.294031 0.067242 16 1 0 3.213552 1.193464 0.018810 17 1 0 2.428356 1.238960 -1.556437 18 1 0 2.432763 -1.100909 -1.631661 19 1 0 3.240520 -1.146029 -0.068492 20 1 0 0.845086 1.226265 2.393497 21 1 0 0.888548 -1.336283 2.335533 22 1 0 1.073380 -2.386698 0.072213 23 1 0 1.008671 2.391110 0.190371 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2849658 0.8949951 0.6632879 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 830.4642962429 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274985880. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.758150511 A.U. after 12 cycles Convg = 0.9546D-08 -V/T = 2.0092 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 0.001375699 0.000821726 0.002007409 2 6 -0.002466312 -0.000888628 -0.001685746 3 6 -0.000230729 0.000769091 -0.001282901 4 6 0.000406954 -0.000598353 0.001285804 5 8 -0.000172321 -0.000297578 -0.001847612 6 1 0.000246136 -0.000402741 0.000619614 7 1 -0.000017425 0.000443953 -0.000199594 8 8 0.000124224 -0.000422139 -0.000312184 9 8 -0.000167334 0.000549868 -0.000496287 10 6 -0.000370689 0.000141680 0.000304770 11 6 -0.000075690 0.000358304 0.000370696 12 6 0.001071397 -0.001264672 0.001430001 13 6 -0.000017823 -0.003871431 0.000338435 14 6 0.000118209 0.004728785 -0.000080066 15 6 0.000398847 -0.000598582 0.000446581 16 1 -0.000155831 -0.000088487 -0.000054903 17 1 0.000222439 -0.000053893 -0.000333336 18 1 -0.000114889 -0.000140225 -0.000134740 19 1 0.000014891 0.000504666 -0.000056610 20 1 0.000401706 -0.000252828 -0.000030192 21 1 0.000361887 0.000338443 0.000013333 22 1 -0.000672488 0.000001110 0.000083285 23 1 -0.000280858 0.000221933 -0.000385760 ------------------------------------------------------------------- Cartesian Forces: Max 0.004728785 RMS 0.001016202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003967991 RMS 0.000425191 Search for a local minimum. Step number 12 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 8 10 11 12 DE= -5.03D-04 DEPred=-4.89D-04 R= 1.03D+00 SS= 1.41D+00 RLast= 1.56D-01 DXNew= 1.6360D+00 4.6720D-01 Trust test= 1.03D+00 RLast= 1.56D-01 DXMaxT set to 9.73D-01 ITU= 1 1 1 0 -1 0 -1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00602 0.00617 0.01105 0.01666 0.01760 Eigenvalues --- 0.01921 0.02106 0.02328 0.02623 0.02917 Eigenvalues --- 0.03312 0.03570 0.03760 0.04248 0.04425 Eigenvalues --- 0.04745 0.04861 0.05205 0.05309 0.05759 Eigenvalues --- 0.06836 0.07294 0.07316 0.07383 0.07508 Eigenvalues --- 0.08073 0.08454 0.09092 0.09500 0.09580 Eigenvalues --- 0.11496 0.12356 0.13637 0.15979 0.16065 Eigenvalues --- 0.16638 0.18529 0.21703 0.24368 0.24971 Eigenvalues --- 0.25163 0.26792 0.27052 0.28178 0.29149 Eigenvalues --- 0.30300 0.31989 0.32986 0.33814 0.33983 Eigenvalues --- 0.34179 0.34239 0.34599 0.35142 0.35191 Eigenvalues --- 0.35249 0.38321 0.41372 0.42459 0.44907 Eigenvalues --- 0.47592 1.03931 1.04025 RFO step: Lambda=-3.03629190D-04 EMin= 6.01961328D-03 Quartic linear search produced a step of 0.06826. Iteration 1 RMS(Cart)= 0.00809238 RMS(Int)= 0.00015135 Iteration 2 RMS(Cart)= 0.00013114 RMS(Int)= 0.00006368 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00006368 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87700 -0.00052 -0.00046 -0.00372 -0.00417 2.87283 R2 2.62398 0.00053 0.00022 0.00237 0.00259 2.62658 R3 2.26308 0.00048 0.00004 0.00050 0.00055 2.26363 R4 2.91401 -0.00079 -0.00019 -0.00313 -0.00335 2.91066 R5 2.07270 -0.00087 -0.00011 -0.00197 -0.00206 2.07064 R6 2.94335 0.00102 0.00168 0.00688 0.00856 2.95191 R7 2.87578 -0.00036 -0.00020 -0.00204 -0.00224 2.87354 R8 2.07109 -0.00023 0.00013 0.00022 0.00038 2.07147 R9 2.94457 0.00035 0.00060 0.00263 0.00322 2.94779 R10 4.13283 -0.00018 0.00033 -0.00390 -0.00356 4.12927 R11 2.62609 0.00015 0.00008 0.00114 0.00121 2.62730 R12 2.26292 0.00028 0.00002 0.00030 0.00032 2.26324 R13 4.12642 0.00020 0.00113 0.00584 0.00696 4.13338 R14 4.12124 0.00032 0.00063 0.00680 0.00741 4.12865 R15 2.94074 -0.00086 -0.00018 -0.00103 -0.00119 2.93955 R16 2.93948 -0.00043 0.00008 0.00066 0.00075 2.94023 R17 2.07210 0.00016 -0.00002 0.00025 0.00024 2.07234 R18 2.06834 -0.00021 0.00002 -0.00033 -0.00031 2.06804 R19 2.94033 -0.00050 -0.00012 -0.00084 -0.00096 2.93938 R20 2.06826 -0.00018 0.00005 -0.00007 -0.00002 2.06824 R21 2.07173 0.00030 -0.00001 0.00055 0.00054 2.07227 R22 2.86128 0.00007 0.00003 0.00080 0.00083 2.86211 R23 2.06418 0.00020 -0.00013 -0.00060 -0.00073 2.06345 R24 2.53847 -0.00397 -0.00090 -0.01210 -0.01298 2.52549 R25 2.05321 -0.00019 0.00000 -0.00039 -0.00039 2.05282 R26 2.85801 0.00057 0.00008 0.00172 0.00180 2.85981 R27 2.05296 -0.00022 -0.00003 -0.00069 -0.00072 2.05224 R28 2.06488 0.00020 0.00024 0.00114 0.00139 2.06627 A1 1.92013 -0.00060 -0.00031 -0.00355 -0.00435 1.91577 A2 2.24331 0.00002 0.00027 0.00206 0.00225 2.24556 A3 2.11951 0.00059 0.00009 0.00229 0.00231 2.12181 A4 1.81981 0.00043 0.00030 0.00340 0.00359 1.82340 A5 1.88347 0.00004 0.00065 0.00640 0.00710 1.89057 A6 1.95959 -0.00007 -0.00058 -0.00335 -0.00385 1.95574 A7 1.97379 -0.00001 0.00018 -0.00569 -0.00552 1.96828 A8 1.91579 -0.00033 -0.00034 -0.00163 -0.00197 1.91382 A9 1.82138 0.00032 0.00000 0.00099 0.00088 1.82226 A10 1.97332 -0.00006 -0.00029 -0.00637 -0.00662 1.96669 A11 1.91590 -0.00034 0.00022 0.00129 0.00151 1.91741 A12 2.40472 -0.00018 0.00029 0.00297 0.00323 2.40795 A13 1.88349 -0.00007 0.00074 0.00291 0.00366 1.88714 A14 1.96234 0.00003 -0.00069 -0.00221 -0.00281 1.95953 A15 1.71231 -0.00030 -0.00064 -0.00640 -0.00692 1.70539 A16 1.61812 0.00025 0.00011 0.00658 0.00670 1.62483 A17 1.91919 -0.00050 -0.00018 -0.00280 -0.00332 1.91586 A18 2.24520 -0.00019 0.00010 0.00065 0.00082 2.24602 A19 2.11873 0.00069 0.00007 0.00240 0.00254 2.12127 A20 1.94390 0.00035 0.00017 0.00305 0.00279 1.94670 A21 1.91162 -0.00002 0.00014 0.00054 0.00068 1.91230 A22 1.93559 0.00024 -0.00002 0.00041 0.00038 1.93597 A23 1.93919 -0.00039 -0.00024 -0.00376 -0.00400 1.93520 A24 1.91089 -0.00016 -0.00012 -0.00141 -0.00152 1.90937 A25 1.89995 0.00029 0.00027 0.00358 0.00385 1.90380 A26 1.86573 0.00005 -0.00003 0.00071 0.00068 1.86641 A27 1.91150 -0.00034 0.00002 -0.00051 -0.00051 1.91099 A28 1.93601 0.00005 -0.00007 -0.00109 -0.00115 1.93486 A29 1.93808 0.00002 -0.00003 -0.00050 -0.00052 1.93756 A30 1.90220 0.00003 0.00002 -0.00051 -0.00048 1.90172 A31 1.90832 0.00033 0.00018 0.00328 0.00347 1.91179 A32 1.86689 -0.00007 -0.00013 -0.00061 -0.00074 1.86615 A33 1.85707 0.00016 -0.00044 -0.00202 -0.00248 1.85459 A34 1.88725 0.00031 -0.00024 0.00100 0.00077 1.88802 A35 1.91985 -0.00035 -0.00058 -0.00362 -0.00418 1.91566 A36 1.60827 0.00004 -0.00047 -0.00343 -0.00393 1.60435 A37 2.38026 0.00005 -0.00038 -0.00055 -0.00092 2.37934 A38 1.64016 -0.00010 -0.00025 0.00027 0.00004 1.64021 A39 1.88678 -0.00001 0.00044 0.00067 0.00111 1.88789 A40 1.94560 -0.00027 0.00061 0.00378 0.00440 1.95000 A41 1.96324 0.00017 0.00016 0.00006 0.00020 1.96344 A42 2.00053 0.00001 0.00020 0.00058 0.00078 2.00131 A43 2.11689 0.00017 -0.00011 -0.00025 -0.00042 2.11648 A44 2.16573 -0.00018 -0.00009 -0.00021 -0.00036 2.16537 A45 1.99464 0.00057 0.00022 0.00325 0.00345 1.99810 A46 2.16847 -0.00057 -0.00015 -0.00247 -0.00269 2.16578 A47 2.11992 0.00000 -0.00006 -0.00049 -0.00061 2.11931 A48 1.86067 0.00025 -0.00042 -0.00413 -0.00457 1.85610 A49 1.88166 0.00021 -0.00006 0.00286 0.00280 1.88445 A50 1.62243 0.00011 -0.00049 -0.00736 -0.00785 1.61458 A51 2.37593 0.00009 -0.00011 0.00148 0.00131 2.37724 A52 1.62554 -0.00011 -0.00007 0.00105 0.00099 1.62653 A53 1.89332 -0.00046 0.00015 -0.00241 -0.00225 1.89107 A54 1.93893 0.00025 0.00040 0.00645 0.00683 1.94576 A55 1.96659 0.00021 0.00016 0.00194 0.00211 1.96870 D1 0.02643 -0.00049 0.00028 -0.03712 -0.03680 -0.01037 D2 2.12949 -0.00026 0.00095 -0.03882 -0.03782 2.09166 D3 -2.04646 -0.00032 0.00079 -0.03551 -0.03463 -2.08109 D4 -3.13897 0.00021 -0.00477 0.00186 -0.00291 3.14131 D5 -1.03592 0.00044 -0.00410 0.00016 -0.00393 -1.03985 D6 1.07132 0.00038 -0.00426 0.00348 -0.00074 1.07058 D7 -0.02266 0.00071 -0.00049 0.05472 0.05425 0.03159 D8 3.14076 0.00008 0.00415 0.01897 0.02318 -3.11924 D9 -0.01998 0.00011 0.00000 0.00789 0.00791 -0.01206 D10 2.02218 0.00018 0.00074 0.00876 0.00949 2.03167 D11 -2.12668 0.00006 0.00071 0.00927 0.00995 -2.11673 D12 -2.11293 0.00035 0.00085 0.01495 0.01582 -2.09711 D13 -2.06140 -0.00020 -0.00105 0.00102 0.00002 -2.06137 D14 -0.01924 -0.00012 -0.00031 0.00190 0.00159 -0.01764 D15 2.11509 -0.00024 -0.00035 0.00240 0.00206 2.11715 D16 2.12884 0.00005 -0.00021 0.00809 0.00792 2.13676 D17 2.08253 0.00010 -0.00068 0.00505 0.00442 2.08694 D18 -2.15850 0.00018 0.00007 0.00592 0.00599 -2.15251 D19 -0.02417 0.00006 0.00003 0.00643 0.00645 -0.01772 D20 -0.01042 0.00035 0.00017 0.01212 0.01232 0.00190 D21 3.10456 0.00062 0.00005 -0.00063 -0.00066 3.10391 D22 1.08123 0.00040 -0.00012 -0.00087 -0.00107 1.08016 D23 -1.06886 0.00020 0.00020 0.00068 0.00082 -1.06804 D24 1.08904 0.00033 0.00023 -0.00182 -0.00157 1.08747 D25 -0.93429 0.00011 0.00006 -0.00206 -0.00198 -0.93627 D26 -3.08438 -0.00008 0.00038 -0.00051 -0.00010 -3.08448 D27 0.00813 0.00029 -0.00029 0.02332 0.02302 0.03115 D28 -3.12051 -0.00006 0.00145 0.00083 0.00227 -3.11824 D29 -2.09521 0.00022 -0.00032 0.02876 0.02845 -2.06676 D30 1.05934 -0.00012 0.00142 0.00626 0.00770 1.06704 D31 2.08355 0.00009 -0.00039 0.02432 0.02391 2.10745 D32 -1.04509 -0.00025 0.00135 0.00183 0.00316 -1.04194 D33 2.52075 0.00007 -0.00035 0.02340 0.02304 2.54379 D34 -0.60789 -0.00027 0.00139 0.00091 0.00228 -0.60560 D35 -1.05800 -0.00022 -0.00012 -0.00558 -0.00570 -1.06370 D36 0.97201 -0.00052 -0.00018 -0.00906 -0.00925 0.96276 D37 -3.07717 -0.00042 0.00015 -0.00629 -0.00606 -3.08323 D38 -1.04716 -0.00072 0.00009 -0.00977 -0.00961 -1.05677 D39 0.00881 -0.00063 0.00049 -0.04916 -0.04872 -0.03991 D40 3.13855 -0.00032 -0.00110 -0.02859 -0.02972 3.10883 D41 -0.01641 0.00017 0.00013 0.00338 0.00351 -0.01290 D42 2.08393 0.00002 0.00013 0.00173 0.00186 2.08579 D43 -2.12572 -0.00002 -0.00009 -0.00006 -0.00015 -2.12587 D44 2.09459 0.00011 0.00007 0.00224 0.00230 2.09689 D45 -2.08825 -0.00004 0.00007 0.00058 0.00065 -2.08760 D46 -0.01472 -0.00008 -0.00016 -0.00121 -0.00136 -0.01608 D47 -2.11607 0.00007 -0.00014 0.00096 0.00082 -2.11525 D48 -0.01572 -0.00008 -0.00014 -0.00069 -0.00083 -0.01656 D49 2.05781 -0.00012 -0.00036 -0.00248 -0.00284 2.05497 D50 1.07923 0.00036 0.00020 0.00023 0.00042 1.07965 D51 1.51994 0.00015 0.00007 -0.00364 -0.00356 1.51637 D52 -0.94297 0.00021 0.00041 0.00023 0.00062 -0.94235 D53 -3.11372 0.00010 -0.00017 -0.00486 -0.00506 -3.11877 D54 -1.04667 0.00018 0.00021 0.00028 0.00049 -1.04618 D55 -0.60596 -0.00003 0.00008 -0.00359 -0.00350 -0.60946 D56 -3.06887 0.00003 0.00042 0.00028 0.00069 -3.06818 D57 1.04357 -0.00008 -0.00016 -0.00481 -0.00499 1.03858 D58 -3.08053 0.00005 0.00016 -0.00181 -0.00165 -3.08219 D59 -2.63983 -0.00016 0.00003 -0.00569 -0.00564 -2.64547 D60 1.18045 -0.00010 0.00037 -0.00182 -0.00145 1.17900 D61 -0.99029 -0.00021 -0.00021 -0.00691 -0.00714 -0.99743 D62 -1.06210 -0.00040 -0.00034 -0.00384 -0.00417 -1.06627 D63 -1.49504 -0.00004 -0.00013 -0.00112 -0.00124 -1.49629 D64 0.96155 0.00003 -0.00062 -0.00337 -0.00400 0.95755 D65 3.12794 0.00007 0.00028 -0.00032 -0.00003 3.12791 D66 3.10025 -0.00028 -0.00029 -0.00187 -0.00215 3.09810 D67 2.66731 0.00008 -0.00007 0.00085 0.00078 2.66809 D68 -1.15929 0.00016 -0.00057 -0.00140 -0.00197 -1.16126 D69 1.00711 0.00019 0.00033 0.00165 0.00199 1.00910 D70 1.06516 -0.00039 -0.00025 -0.00269 -0.00294 1.06222 D71 0.63222 -0.00003 -0.00003 0.00003 -0.00001 0.63221 D72 3.08881 0.00004 -0.00053 -0.00222 -0.00276 3.08605 D73 -1.02798 0.00008 0.00037 0.00083 0.00121 -1.02678 D74 1.00427 -0.00001 0.00025 -0.00124 -0.00101 1.00326 D75 -2.12864 0.00001 -0.00050 -0.01654 -0.01705 -2.14569 D76 0.98293 -0.00026 0.00013 -0.00502 -0.00491 0.97801 D77 -2.14998 -0.00024 -0.00062 -0.02033 -0.02096 -2.17094 D78 -0.99961 -0.00036 0.00066 0.00027 0.00093 -0.99869 D79 2.15067 -0.00034 -0.00009 -0.01504 -0.01512 2.13555 D80 3.12781 -0.00013 -0.00053 -0.00506 -0.00561 3.12220 D81 -0.00510 -0.00011 -0.00128 -0.02036 -0.02165 -0.02675 D82 -0.00868 0.00002 -0.00032 0.00025 -0.00007 -0.00875 D83 -3.13172 0.00001 -0.00100 -0.01736 -0.01833 3.13313 D84 3.12395 0.00001 0.00046 0.01604 0.01648 3.14043 D85 0.00091 -0.00001 -0.00022 -0.00157 -0.00178 -0.00087 D86 -1.00051 -0.00010 0.00016 0.00359 0.00378 -0.99673 D87 -1.00300 0.00041 0.00043 0.01324 0.01369 -0.98932 D88 1.00805 0.00007 -0.00028 -0.00100 -0.00128 1.00677 D89 -3.12093 0.00020 0.00045 0.00681 0.00726 -3.11367 D90 2.12311 -0.00009 0.00081 0.02063 0.02147 2.14458 D91 2.12061 0.00041 0.00109 0.03028 0.03138 2.15199 D92 -2.15152 0.00007 0.00037 0.01604 0.01641 -2.13510 D93 0.00269 0.00021 0.00110 0.02385 0.02495 0.02764 Item Value Threshold Converged? Maximum Force 0.003968 0.000450 NO RMS Force 0.000425 0.000300 NO Maximum Displacement 0.067671 0.001800 NO RMS Displacement 0.008097 0.001200 NO Predicted change in Energy=-1.562797D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.473737 1.185268 -0.198322 2 6 0 -0.123054 0.791776 -0.774456 3 6 0 -0.153080 -0.747797 -0.809078 4 6 0 -1.512336 -1.112767 -0.233336 5 8 0 -2.222857 0.044464 0.064881 6 1 0 -0.031048 1.236746 -1.771538 7 1 0 -0.095287 -1.148929 -1.827583 8 8 0 -1.977057 -2.199952 -0.042455 9 8 0 -1.905158 2.282048 0.015739 10 6 0 2.332860 -0.797406 -0.614222 11 6 0 2.361087 0.756765 -0.555304 12 6 0 1.060675 1.274115 0.123451 13 6 0 0.933379 0.601494 1.474481 14 6 0 0.919821 -0.734239 1.433454 15 6 0 1.022412 -1.320019 0.041851 16 1 0 3.225161 1.109451 0.016400 17 1 0 2.446234 1.186905 -1.560418 18 1 0 2.387388 -1.151070 -1.650828 19 1 0 3.191704 -1.223373 -0.086437 20 1 0 0.867325 1.182872 2.389737 21 1 0 0.842235 -1.369420 2.310904 22 1 0 0.980743 -2.412642 0.037952 23 1 0 1.048630 2.363547 0.196317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520234 0.000000 3 C 2.419483 1.540255 0.000000 4 C 2.298626 2.418718 1.520612 0.000000 5 O 1.389925 2.381624 2.382323 1.390308 0.000000 6 H 2.135184 1.095735 2.208988 3.174979 3.098064 7 H 3.162767 2.208208 1.096175 2.133298 3.087421 8 O 3.425980 3.594939 2.454253 1.197653 2.260386 9 O 1.197862 2.453816 3.595839 3.426531 2.260559 10 C 4.312094 2.929622 2.494058 3.876862 4.682359 11 C 3.875168 2.494035 2.940942 4.313029 4.680229 12 C 2.556301 1.562083 2.535930 3.527732 3.506716 13 C 2.988858 2.491982 2.866290 3.440473 3.501297 14 C 3.475100 2.879440 2.486011 2.972686 3.515081 15 C 3.544701 2.537346 1.559904 2.558052 3.520528 16 H 4.704412 3.454984 3.942499 5.238750 5.551347 17 H 4.149878 2.715715 3.326262 4.766542 5.074169 18 H 4.740942 3.293174 2.706501 4.149530 5.062343 19 H 5.251706 3.939774 3.454847 4.707633 5.563073 20 H 3.489789 3.338551 3.873129 4.220576 4.031148 21 H 4.264549 3.888701 3.333370 3.476066 4.054439 22 H 4.361795 3.485207 2.185114 2.824662 4.037468 23 H 2.811835 2.187627 3.483588 4.339114 4.012237 6 7 8 9 10 6 H 0.000000 7 H 2.387198 0.000000 8 O 4.311330 2.798641 0.000000 9 O 2.792724 4.294773 4.482954 0.000000 10 C 3.326442 2.737099 4.568308 5.276427 0.000000 11 C 2.726154 3.359186 5.274910 4.566554 1.555544 12 C 2.187290 3.318723 4.617844 3.134277 2.540436 13 C 3.445330 3.876307 4.315071 3.606866 2.877177 14 C 3.880838 3.440461 3.566304 4.369028 2.488704 15 C 3.306842 2.184789 3.127012 4.641792 1.555901 16 H 3.716964 4.418815 6.165930 5.262618 2.197724 17 H 2.486762 3.462200 5.774125 4.755862 2.201280 18 H 3.400745 2.488959 4.768165 5.743665 1.096633 19 H 4.390659 3.720409 5.260393 6.186794 1.094358 20 H 4.257486 4.914235 5.044756 3.811917 3.884979 21 H 4.921489 4.249075 3.765168 5.113626 3.332495 22 H 4.197142 2.497004 2.966527 5.510810 2.205116 23 H 2.511541 4.212150 5.480631 2.960424 3.506828 11 12 13 14 15 11 C 0.000000 12 C 1.555452 0.000000 13 C 2.486460 1.514564 0.000000 14 C 2.873239 2.401965 1.336432 0.000000 15 C 2.541983 2.595700 2.398451 1.513349 0.000000 16 H 1.094467 2.173379 2.763382 3.274420 3.279494 17 H 1.096597 2.182383 3.441228 3.870918 3.298364 18 H 2.200159 3.284776 3.866933 3.440973 2.181023 19 H 2.197887 3.289801 3.296458 2.776828 2.175230 20 H 3.329588 2.276349 1.086304 2.143023 3.435271 21 H 3.878495 3.438161 2.142992 1.085999 2.276732 22 H 3.507484 3.688615 3.339293 2.183615 1.093424 23 H 2.206632 1.091932 2.179866 3.338170 3.686897 16 17 18 19 20 16 H 0.000000 17 H 1.760421 0.000000 18 H 2.931121 2.340462 0.000000 19 H 2.335330 2.921949 1.760531 0.000000 20 H 3.346267 4.254021 4.907549 4.162234 0.000000 21 H 4.133750 4.908640 4.257992 3.359848 2.553632 22 H 4.176484 4.202284 2.534204 2.513600 4.297845 23 H 2.518415 2.534543 4.190078 4.187925 2.497590 21 22 23 21 H 0.000000 22 H 2.504758 0.000000 23 H 4.295244 4.779296 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.484855 1.145219 -0.176719 2 6 0 -0.129947 0.776861 -0.759510 3 6 0 -0.122613 -0.763316 -0.773114 4 6 0 -1.467549 -1.153338 -0.180418 5 8 0 -2.203570 -0.009766 0.108498 6 1 0 -0.057406 1.210247 -1.763278 7 1 0 -0.063768 -1.176828 -1.786595 8 8 0 -1.903892 -2.248795 0.029230 9 8 0 -1.941113 2.234004 0.026379 10 6 0 2.365377 -0.749746 -0.599765 11 6 0 2.356096 0.805312 -0.562049 12 6 0 1.049294 1.300108 0.121232 13 6 0 0.950079 0.643146 1.482284 14 6 0 0.968835 -0.692958 1.459383 15 6 0 1.073777 -1.295063 0.074941 16 1 0 3.216161 1.186713 -0.002871 17 1 0 2.422075 1.223598 -1.573587 18 1 0 2.419642 -1.116135 -1.631956 19 1 0 3.238877 -1.147424 -0.073962 20 1 0 0.877682 1.235218 2.390175 21 1 0 0.914334 -1.317768 2.345970 22 1 0 1.058805 -2.388327 0.086137 23 1 0 1.011238 2.389820 0.179516 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2837742 0.8943861 0.6629070 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 830.3277834139 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274985880. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.758224444 A.U. after 12 cycles Convg = 0.4271D-08 -V/T = 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001161470 0.000129026 -0.002503382 2 6 0.001042091 -0.000314495 0.001824557 3 6 0.000689083 0.000271413 0.000438735 4 6 -0.000882612 0.000101008 -0.001672178 5 8 -0.000141274 -0.000092344 0.001271458 6 1 -0.000200588 0.000590419 0.000400927 7 1 -0.000189743 -0.000281959 0.000302731 8 8 0.000284255 0.000219578 0.000410410 9 8 0.000427173 -0.000478868 0.000695369 10 6 -0.000045032 -0.000623923 0.000276578 11 6 0.000168261 0.000773878 0.000699004 12 6 -0.000737765 -0.001490719 -0.000451150 13 6 0.000680955 0.003563857 -0.000283922 14 6 0.000338329 -0.003121602 -0.000565283 15 6 -0.000182219 -0.000006434 -0.000594880 16 1 -0.000041169 -0.000082777 -0.000087369 17 1 -0.000064089 0.000039611 -0.000080682 18 1 0.000024165 -0.000092100 -0.000057966 19 1 -0.000084620 0.000046079 -0.000001794 20 1 0.000036227 0.000013718 0.000002578 21 1 -0.000133088 -0.000149824 0.000090532 22 1 0.000049047 0.000531381 0.000245886 23 1 0.000124082 0.000455078 -0.000360158 ------------------------------------------------------------------- Cartesian Forces: Max 0.003563857 RMS 0.000844671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002632730 RMS 0.000295815 Search for a local minimum. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 DE= -7.39D-05 DEPred=-1.56D-04 R= 4.73D-01 Trust test= 4.73D-01 RLast= 1.43D-01 DXMaxT set to 9.73D-01 ITU= 0 1 1 1 0 -1 0 -1 0 1 1 1 0 Eigenvalues --- 0.00479 0.00611 0.01116 0.01671 0.01774 Eigenvalues --- 0.01936 0.02110 0.02607 0.02747 0.03059 Eigenvalues --- 0.03494 0.03747 0.03826 0.04233 0.04434 Eigenvalues --- 0.04716 0.04861 0.05305 0.05363 0.05802 Eigenvalues --- 0.06966 0.07305 0.07315 0.07475 0.07501 Eigenvalues --- 0.08318 0.08477 0.09000 0.09545 0.09652 Eigenvalues --- 0.11167 0.12362 0.13491 0.15979 0.16064 Eigenvalues --- 0.16457 0.18525 0.21839 0.24434 0.24976 Eigenvalues --- 0.25167 0.26793 0.27133 0.28178 0.29067 Eigenvalues --- 0.30336 0.31986 0.32935 0.33841 0.33997 Eigenvalues --- 0.34195 0.34264 0.34832 0.35167 0.35192 Eigenvalues --- 0.35280 0.38291 0.41377 0.42885 0.45145 Eigenvalues --- 0.51054 1.03961 1.04170 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-3.52671217D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.65378 0.34622 Iteration 1 RMS(Cart)= 0.00392482 RMS(Int)= 0.00002915 Iteration 2 RMS(Cart)= 0.00001768 RMS(Int)= 0.00002443 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002443 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87283 0.00028 0.00145 0.00013 0.00159 2.87441 R2 2.62658 0.00006 -0.00090 0.00082 -0.00007 2.62650 R3 2.26363 -0.00047 -0.00019 -0.00011 -0.00030 2.26333 R4 2.91066 0.00011 0.00116 -0.00203 -0.00085 2.90981 R5 2.07064 0.00005 0.00071 -0.00110 -0.00039 2.07025 R6 2.95191 0.00000 -0.00296 0.00088 -0.00208 2.94982 R7 2.87354 0.00028 0.00078 0.00035 0.00112 2.87466 R8 2.07147 -0.00009 -0.00013 -0.00061 -0.00075 2.07072 R9 2.94779 0.00017 -0.00112 -0.00033 -0.00145 2.94634 R10 4.12927 -0.00006 0.00123 -0.00457 -0.00334 4.12592 R11 2.62730 -0.00008 -0.00042 0.00031 -0.00012 2.62718 R12 2.26324 -0.00025 -0.00011 -0.00004 -0.00015 2.26308 R13 4.13338 -0.00042 -0.00241 -0.00813 -0.01053 4.12285 R14 4.12865 -0.00015 -0.00256 0.00003 -0.00253 4.12613 R15 2.93955 0.00063 0.00041 0.00151 0.00191 2.94146 R16 2.94023 -0.00023 -0.00026 -0.00037 -0.00064 2.93959 R17 2.07234 0.00008 -0.00008 0.00040 0.00032 2.07265 R18 2.06804 -0.00008 0.00011 -0.00048 -0.00037 2.06766 R19 2.93938 -0.00018 0.00033 -0.00015 0.00019 2.93956 R20 2.06824 -0.00010 0.00001 -0.00044 -0.00043 2.06781 R21 2.07227 0.00008 -0.00019 0.00059 0.00041 2.07267 R22 2.86211 -0.00082 -0.00029 -0.00101 -0.00130 2.86082 R23 2.06345 0.00043 0.00025 0.00090 0.00115 2.06460 R24 2.52549 0.00263 0.00450 0.00071 0.00520 2.53069 R25 2.05282 0.00001 0.00014 -0.00020 -0.00007 2.05275 R26 2.85981 -0.00060 -0.00062 0.00016 -0.00046 2.85935 R27 2.05224 0.00017 0.00025 -0.00004 0.00021 2.05245 R28 2.06627 -0.00047 -0.00048 -0.00096 -0.00144 2.06483 A1 1.91577 0.00040 0.00151 -0.00045 0.00120 1.91697 A2 2.24556 -0.00013 -0.00078 -0.00015 -0.00100 2.24456 A3 2.12181 -0.00027 -0.00080 0.00067 -0.00020 2.12162 A4 1.82340 -0.00024 -0.00124 0.00046 -0.00075 1.82265 A5 1.89057 -0.00038 -0.00246 -0.00134 -0.00381 1.88676 A6 1.95574 0.00046 0.00133 0.00661 0.00791 1.96365 A7 1.96828 0.00031 0.00191 -0.00054 0.00136 1.96964 A8 1.91382 0.00020 0.00068 0.00114 0.00181 1.91563 A9 1.82226 -0.00007 -0.00031 0.00039 0.00013 1.82239 A10 1.96669 0.00025 0.00229 -0.00105 0.00123 1.96792 A11 1.91741 0.00005 -0.00052 -0.00041 -0.00094 1.91648 A12 2.40795 -0.00009 -0.00112 0.00028 -0.00084 2.40711 A13 1.88714 -0.00031 -0.00127 -0.00252 -0.00379 1.88335 A14 1.95953 0.00027 0.00097 0.00306 0.00399 1.96352 A15 1.70539 0.00021 0.00240 -0.00148 0.00087 1.70626 A16 1.62483 -0.00009 -0.00232 0.00333 0.00101 1.62584 A17 1.91586 0.00032 0.00115 -0.00038 0.00086 1.91672 A18 2.24602 -0.00016 -0.00029 -0.00054 -0.00089 2.24513 A19 2.12127 -0.00016 -0.00088 0.00098 0.00003 2.12130 A20 1.94670 -0.00040 -0.00097 -0.00038 -0.00118 1.94552 A21 1.91230 0.00006 -0.00024 -0.00022 -0.00046 1.91184 A22 1.93597 -0.00005 -0.00013 0.00069 0.00056 1.93653 A23 1.93520 0.00005 0.00138 -0.00171 -0.00032 1.93487 A24 1.90937 -0.00006 0.00053 -0.00049 0.00004 1.90941 A25 1.90380 -0.00001 -0.00133 0.00124 -0.00010 1.90371 A26 1.86641 0.00001 -0.00024 0.00053 0.00029 1.86670 A27 1.91099 0.00007 0.00018 -0.00025 -0.00007 1.91092 A28 1.93486 0.00006 0.00040 -0.00063 -0.00023 1.93462 A29 1.93756 -0.00013 0.00018 -0.00050 -0.00032 1.93724 A30 1.90172 0.00000 0.00016 0.00056 0.00072 1.90244 A31 1.91179 -0.00004 -0.00120 0.00082 -0.00038 1.91140 A32 1.86615 0.00002 0.00026 0.00005 0.00031 1.86646 A33 1.85459 0.00000 0.00086 0.00171 0.00258 1.85717 A34 1.88802 0.00023 -0.00027 0.00155 0.00129 1.88931 A35 1.91566 0.00006 0.00145 0.00073 0.00218 1.91784 A36 1.60435 0.00013 0.00136 0.00130 0.00268 1.60702 A37 2.37934 0.00037 0.00032 0.00342 0.00374 2.38308 A38 1.64021 -0.00025 -0.00002 -0.00125 -0.00127 1.63894 A39 1.88789 -0.00014 -0.00039 -0.00281 -0.00320 1.88469 A40 1.95000 -0.00009 -0.00152 -0.00142 -0.00295 1.94705 A41 1.96344 -0.00005 -0.00007 0.00038 0.00031 1.96374 A42 2.00131 -0.00025 -0.00027 -0.00152 -0.00180 1.99951 A43 2.11648 0.00011 0.00014 0.00055 0.00072 2.11719 A44 2.16537 0.00014 0.00012 0.00093 0.00108 2.16645 A45 1.99810 -0.00020 -0.00120 0.00139 0.00019 1.99828 A46 2.16578 0.00016 0.00093 -0.00091 0.00005 2.16583 A47 2.11931 0.00004 0.00021 -0.00048 -0.00024 2.11907 A48 1.85610 -0.00002 0.00158 0.00016 0.00175 1.85785 A49 1.88445 0.00018 -0.00097 0.00320 0.00223 1.88669 A50 1.61458 0.00008 0.00272 -0.00221 0.00051 1.61509 A51 2.37724 0.00021 -0.00045 0.00287 0.00243 2.37967 A52 1.62653 0.00005 -0.00034 0.00115 0.00080 1.62733 A53 1.89107 -0.00014 0.00078 -0.00361 -0.00283 1.88824 A54 1.94576 0.00015 -0.00236 0.00339 0.00102 1.94678 A55 1.96870 -0.00026 -0.00073 -0.00051 -0.00124 1.96746 D1 -0.01037 0.00035 0.01274 -0.00807 0.00466 -0.00571 D2 2.09166 0.00040 0.01309 -0.00912 0.00397 2.09563 D3 -2.08109 0.00002 0.01199 -0.01312 -0.00116 -2.08225 D4 3.14131 -0.00034 0.00101 -0.01617 -0.01516 3.12614 D5 -1.03985 -0.00029 0.00136 -0.01722 -0.01586 -1.05570 D6 1.07058 -0.00067 0.00026 -0.02122 -0.02098 1.04960 D7 0.03159 -0.00048 -0.01878 0.01114 -0.00764 0.02394 D8 -3.11924 0.00015 -0.00802 0.01856 0.01053 -3.10872 D9 -0.01206 -0.00012 -0.00274 0.00241 -0.00034 -0.01240 D10 2.03167 -0.00041 -0.00328 -0.00089 -0.00417 2.02750 D11 -2.11673 -0.00042 -0.00344 -0.00121 -0.00464 -2.12136 D12 -2.09711 -0.00030 -0.00548 0.00421 -0.00127 -2.09838 D13 -2.06137 0.00032 -0.00001 0.00401 0.00399 -2.05739 D14 -0.01764 0.00003 -0.00055 0.00071 0.00016 -0.01749 D15 2.11715 0.00002 -0.00071 0.00040 -0.00031 2.11684 D16 2.13676 0.00014 -0.00274 0.00582 0.00306 2.13982 D17 2.08694 0.00039 -0.00153 0.01103 0.00948 2.09643 D18 -2.15251 0.00010 -0.00207 0.00772 0.00565 -2.14686 D19 -0.01772 0.00009 -0.00223 0.00741 0.00518 -0.01254 D20 0.00190 0.00020 -0.00427 0.01283 0.00855 0.01045 D21 3.10391 -0.00012 0.00023 -0.00051 -0.00024 3.10367 D22 1.08016 -0.00006 0.00037 0.00112 0.00154 1.08171 D23 -1.06804 -0.00019 -0.00028 -0.00080 -0.00103 -1.06908 D24 1.08747 -0.00022 0.00054 -0.00568 -0.00514 1.08233 D25 -0.93627 -0.00016 0.00069 -0.00404 -0.00337 -0.93964 D26 -3.08448 -0.00029 0.00003 -0.00596 -0.00594 -3.09042 D27 0.03115 -0.00014 -0.00797 0.00392 -0.00405 0.02710 D28 -3.11824 0.00022 -0.00078 0.01263 0.01185 -3.10639 D29 -2.06676 -0.00024 -0.00985 0.00616 -0.00370 -2.07046 D30 1.06704 0.00012 -0.00266 0.01488 0.01220 1.07924 D31 2.10745 0.00001 -0.00828 0.00525 -0.00302 2.10443 D32 -1.04194 0.00037 -0.00109 0.01396 0.01288 -1.02905 D33 2.54379 -0.00016 -0.00798 0.00354 -0.00443 2.53936 D34 -0.60560 0.00020 -0.00079 0.01226 0.01147 -0.59413 D35 -1.06370 0.00005 0.00197 -0.00492 -0.00295 -1.06664 D36 0.96276 -0.00003 0.00320 -0.00747 -0.00426 0.95851 D37 -3.08323 -0.00005 0.00210 -0.00697 -0.00490 -3.08813 D38 -1.05677 -0.00013 0.00333 -0.00951 -0.00621 -1.06298 D39 -0.03991 0.00040 0.01687 -0.00947 0.00741 -0.03250 D40 3.10883 0.00007 0.01029 -0.01745 -0.00716 3.10167 D41 -0.01290 0.00001 -0.00122 0.00284 0.00163 -0.01128 D42 2.08579 0.00010 -0.00064 0.00297 0.00232 2.08812 D43 -2.12587 0.00009 0.00005 0.00230 0.00235 -2.12351 D44 2.09689 -0.00006 -0.00080 0.00252 0.00173 2.09862 D45 -2.08760 0.00004 -0.00023 0.00265 0.00243 -2.08517 D46 -0.01608 0.00002 0.00047 0.00199 0.00246 -0.01362 D47 -2.11525 -0.00005 -0.00028 0.00253 0.00225 -2.11300 D48 -0.01656 0.00005 0.00029 0.00266 0.00295 -0.01361 D49 2.05497 0.00003 0.00098 0.00199 0.00298 2.05795 D50 1.07965 -0.00015 -0.00015 -0.00118 -0.00132 1.07833 D51 1.51637 -0.00006 0.00123 -0.00290 -0.00167 1.51470 D52 -0.94235 -0.00029 -0.00022 -0.00322 -0.00343 -0.94578 D53 -3.11877 0.00004 0.00175 -0.00229 -0.00054 -3.11931 D54 -1.04618 -0.00009 -0.00017 -0.00158 -0.00175 -1.04792 D55 -0.60946 0.00000 0.00121 -0.00330 -0.00210 -0.61156 D56 -3.06818 -0.00022 -0.00024 -0.00362 -0.00385 -3.07203 D57 1.03858 0.00010 0.00173 -0.00269 -0.00096 1.03762 D58 -3.08219 -0.00006 0.00057 -0.00264 -0.00207 -3.08425 D59 -2.64547 0.00003 0.00195 -0.00436 -0.00242 -2.64789 D60 1.17900 -0.00020 0.00050 -0.00468 -0.00417 1.17482 D61 -0.99743 0.00013 0.00247 -0.00376 -0.00128 -0.99871 D62 -1.06627 0.00019 0.00145 0.00033 0.00177 -1.06451 D63 -1.49629 -0.00005 0.00043 -0.00175 -0.00132 -1.49761 D64 0.95755 0.00038 0.00138 0.00163 0.00301 0.96056 D65 3.12791 0.00017 0.00001 -0.00083 -0.00082 3.12709 D66 3.09810 0.00006 0.00074 0.00091 0.00165 3.09975 D67 2.66809 -0.00018 -0.00027 -0.00117 -0.00144 2.66665 D68 -1.16126 0.00026 0.00068 0.00221 0.00289 -1.15837 D69 1.00910 0.00004 -0.00069 -0.00025 -0.00094 1.00817 D70 1.06222 0.00005 0.00102 0.00007 0.00109 1.06331 D71 0.63221 -0.00019 0.00000 -0.00200 -0.00200 0.63021 D72 3.08605 0.00025 0.00095 0.00137 0.00233 3.08838 D73 -1.02678 0.00003 -0.00042 -0.00109 -0.00150 -1.02828 D74 1.00326 -0.00022 0.00035 -0.00397 -0.00361 0.99965 D75 -2.14569 -0.00012 0.00590 -0.00992 -0.00401 -2.14970 D76 0.97801 0.00008 0.00170 -0.00400 -0.00228 0.97573 D77 -2.17094 0.00019 0.00726 -0.00995 -0.00269 -2.17362 D78 -0.99869 -0.00026 -0.00032 -0.00533 -0.00564 -1.00433 D79 2.13555 -0.00016 0.00523 -0.01127 -0.00604 2.12951 D80 3.12220 -0.00002 0.00194 -0.00175 0.00021 3.12241 D81 -0.02675 0.00009 0.00750 -0.00770 -0.00019 -0.02695 D82 -0.00875 0.00011 0.00003 0.00379 0.00382 -0.00493 D83 3.13313 0.00016 0.00635 -0.00534 0.00100 3.13414 D84 3.14043 0.00000 -0.00571 0.00993 0.00424 -3.13851 D85 -0.00087 0.00005 0.00061 0.00080 0.00142 0.00055 D86 -0.99673 0.00009 -0.00131 0.00029 -0.00104 -0.99777 D87 -0.98932 -0.00004 -0.00474 0.00625 0.00151 -0.98781 D88 1.00677 0.00009 0.00044 0.00028 0.00071 1.00749 D89 -3.11367 0.00001 -0.00251 0.00163 -0.00088 -3.11455 D90 2.14458 0.00005 -0.00743 0.00915 0.00170 2.14628 D91 2.15199 -0.00008 -0.01086 0.01511 0.00425 2.15624 D92 -2.13510 0.00005 -0.00568 0.00914 0.00345 -2.13165 D93 0.02764 -0.00004 -0.00864 0.01049 0.00186 0.02950 Item Value Threshold Converged? Maximum Force 0.002633 0.000450 NO RMS Force 0.000296 0.000300 YES Maximum Displacement 0.022334 0.001800 NO RMS Displacement 0.003925 0.001200 NO Predicted change in Energy=-5.724813D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.480053 1.182625 -0.202162 2 6 0 -0.124681 0.791828 -0.771295 3 6 0 -0.153883 -0.747224 -0.809560 4 6 0 -1.516791 -1.114350 -0.242321 5 8 0 -2.228470 0.041103 0.059715 6 1 0 -0.031140 1.240449 -1.766369 7 1 0 -0.093985 -1.147056 -1.828027 8 8 0 -1.976861 -2.202601 -0.046806 9 8 0 -1.907534 2.278193 0.024727 10 6 0 2.332556 -0.798779 -0.612044 11 6 0 2.361313 0.756463 -0.555013 12 6 0 1.060513 1.275049 0.122277 13 6 0 0.938538 0.605249 1.474431 14 6 0 0.921366 -0.733189 1.433164 15 6 0 1.020473 -1.319220 0.041680 16 1 0 3.225412 1.109256 0.016153 17 1 0 2.446565 1.185096 -1.560996 18 1 0 2.389406 -1.154430 -1.648024 19 1 0 3.189626 -1.224038 -0.081222 20 1 0 0.879144 1.187590 2.389488 21 1 0 0.845837 -1.368428 2.310890 22 1 0 0.976699 -2.411000 0.039337 23 1 0 1.051990 2.365253 0.193164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521074 0.000000 3 C 2.419085 1.539804 0.000000 4 C 2.297620 2.418946 1.521203 0.000000 5 O 1.389885 2.383295 2.383486 1.390246 0.000000 6 H 2.132941 1.095529 2.209387 3.174108 3.098593 7 H 3.161018 2.208370 1.095778 2.130707 3.087284 8 O 3.425012 3.594727 2.454214 1.197573 2.260279 9 O 1.197701 2.453874 3.595062 3.425397 2.260265 10 C 4.316243 2.931451 2.494805 3.879917 4.686109 11 C 3.881006 2.495635 2.941442 4.317107 4.685695 12 C 2.562865 1.560980 2.536269 3.533363 3.513395 13 C 2.998984 2.491692 2.870397 3.454403 3.514203 14 C 3.480150 2.877417 2.487201 2.982809 3.522408 15 C 3.545605 2.535513 1.559135 2.561316 3.522277 16 H 4.711098 3.456004 3.943090 5.244019 5.557669 17 H 4.155089 2.718381 3.325785 4.768076 5.078521 18 H 4.746057 3.298062 2.708720 4.151625 5.066602 19 H 5.254764 3.940120 3.454979 4.710451 5.565627 20 H 3.504637 3.339887 3.878731 4.238615 4.049635 21 H 4.270019 3.886963 3.335048 3.487901 4.062749 22 H 4.359827 3.482567 2.183345 2.824558 4.035633 23 H 2.822433 2.188698 3.485268 4.346944 4.022549 6 7 8 9 10 6 H 0.000000 7 H 2.389128 0.000000 8 O 4.312461 2.798597 0.000000 9 O 2.793885 4.295811 4.481901 0.000000 10 C 3.328360 2.736423 4.567416 5.277461 0.000000 11 C 2.724969 3.357445 5.275802 4.568896 1.556553 12 C 2.181717 3.317099 4.620420 3.134504 2.541276 13 C 3.441881 3.878519 4.324088 3.605621 2.875406 14 C 3.878083 3.440580 3.570603 4.365179 2.485686 15 C 3.305576 2.183451 3.126052 4.638414 1.555563 16 H 3.714799 4.417052 6.167334 5.264373 2.198278 17 H 2.486818 3.458993 5.773730 4.761046 2.202105 18 H 3.407124 2.489917 4.767269 5.748451 1.096802 19 H 4.391668 3.720128 5.258456 6.185296 1.094159 20 H 4.254711 4.917824 5.058230 3.814064 3.881658 21 H 4.919286 4.250048 3.771233 5.109348 3.328420 22 H 4.196355 2.496190 2.962156 5.505229 2.204972 23 H 2.505619 4.211269 5.486056 2.965591 3.507037 11 12 13 14 15 11 C 0.000000 12 C 1.555550 0.000000 13 C 2.483102 1.513879 0.000000 14 C 2.871473 2.402250 1.339184 0.000000 15 C 2.542116 2.595829 2.400640 1.513103 0.000000 16 H 1.094240 2.173831 2.758694 3.272790 3.280230 17 H 1.096811 2.182347 3.438631 3.869243 3.297560 18 H 2.201584 3.286684 3.866680 3.438940 2.180879 19 H 2.198400 3.289372 3.291466 2.771155 2.174716 20 H 3.324573 2.276135 1.086268 2.146096 3.437480 21 H 3.876239 3.438617 2.145615 1.086111 2.276452 22 H 3.507596 3.687934 3.340466 2.181941 1.092660 23 H 2.205063 1.092539 2.179937 3.339910 3.687720 16 17 18 19 20 16 H 0.000000 17 H 1.760612 0.000000 18 H 2.931325 2.341841 0.000000 19 H 2.335599 2.923319 1.760700 0.000000 20 H 3.338238 4.250075 4.905859 4.154357 0.000000 21 H 4.131237 4.906558 4.254574 3.352074 2.557443 22 H 4.177255 4.201604 2.534146 2.514053 4.299137 23 H 2.516471 2.532723 4.191279 4.186619 2.498120 21 22 23 21 H 0.000000 22 H 2.502806 0.000000 23 H 4.297399 4.779322 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.487781 1.145840 -0.181577 2 6 0 -0.129841 0.775432 -0.758174 3 6 0 -0.125225 -0.764316 -0.770402 4 6 0 -1.473878 -1.151737 -0.182952 5 8 0 -2.207986 -0.007304 0.107120 6 1 0 -0.056281 1.209084 -1.761528 7 1 0 -0.066681 -1.179929 -1.782612 8 8 0 -1.907671 -2.246398 0.035504 9 8 0 -1.937199 2.235405 0.031405 10 6 0 2.363603 -0.757691 -0.597942 11 6 0 2.358370 0.798550 -0.567217 12 6 0 1.053232 1.299733 0.114812 13 6 0 0.959744 0.650411 1.479169 14 6 0 0.971900 -0.688588 1.460461 15 6 0 1.070033 -1.295781 0.078011 16 1 0 3.220107 1.179933 -0.011052 17 1 0 2.423979 1.211853 -1.581057 18 1 0 2.417942 -1.129502 -1.628368 19 1 0 3.235194 -1.154898 -0.069035 20 1 0 0.896613 1.246719 2.384933 21 1 0 0.919315 -1.310377 2.349421 22 1 0 1.050506 -2.388144 0.094373 23 1 0 1.021201 2.390528 0.167551 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2841758 0.8929573 0.6620584 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 830.0758804358 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274985880. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.758274014 A.U. after 11 cycles Convg = 0.5390D-08 -V/T = 2.0092 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 0.000515017 0.000330121 0.000362794 2 6 0.000422095 0.000016346 0.000135551 3 6 0.000146965 0.000494873 -0.000185113 4 6 0.000321417 -0.000048391 0.000485126 5 8 -0.000156962 -0.000084583 -0.000094714 6 1 -0.000252088 0.000274566 -0.000094728 7 1 0.000111123 -0.000211139 -0.000083260 8 8 -0.000114325 0.000087482 -0.000286475 9 8 -0.000118050 -0.000184793 -0.000199398 10 6 -0.000174147 -0.000205390 -0.000176675 11 6 -0.000223419 0.000196584 -0.000143044 12 6 -0.000385854 -0.000896213 0.000572490 13 6 0.000254049 0.000314559 -0.000239121 14 6 0.000168476 -0.000093010 -0.000035208 15 6 -0.000349230 0.000101757 0.000044952 16 1 -0.000055027 0.000018445 0.000017625 17 1 0.000004004 -0.000057580 -0.000020462 18 1 0.000081191 0.000039450 -0.000004986 19 1 -0.000025779 -0.000022561 0.000045495 20 1 -0.000061356 -0.000108409 0.000045158 21 1 -0.000094041 -0.000032791 0.000054574 22 1 0.000165229 0.000000876 0.000180313 23 1 -0.000179288 0.000069800 -0.000380895 ------------------------------------------------------------------- Cartesian Forces: Max 0.000896213 RMS 0.000239705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000490503 RMS 0.000089017 Search for a local minimum. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 DE= -4.96D-05 DEPred=-5.72D-05 R= 8.66D-01 SS= 1.41D+00 RLast= 5.54D-02 DXNew= 1.6360D+00 1.6625D-01 Trust test= 8.66D-01 RLast= 5.54D-02 DXMaxT set to 9.73D-01 ITU= 1 0 1 1 1 0 -1 0 -1 0 1 1 1 0 Eigenvalues --- 0.00547 0.00658 0.01125 0.01662 0.01757 Eigenvalues --- 0.01934 0.02109 0.02608 0.02825 0.03184 Eigenvalues --- 0.03541 0.03762 0.04014 0.04263 0.04423 Eigenvalues --- 0.04689 0.04806 0.05285 0.05353 0.05858 Eigenvalues --- 0.06930 0.07248 0.07309 0.07321 0.07559 Eigenvalues --- 0.07966 0.08435 0.08957 0.09353 0.09569 Eigenvalues --- 0.11489 0.12350 0.13869 0.15993 0.16040 Eigenvalues --- 0.17082 0.18584 0.21889 0.24593 0.24985 Eigenvalues --- 0.25140 0.26818 0.27183 0.28176 0.29157 Eigenvalues --- 0.30278 0.32017 0.32899 0.33826 0.33998 Eigenvalues --- 0.34195 0.34263 0.34818 0.35099 0.35189 Eigenvalues --- 0.35266 0.38284 0.41294 0.42803 0.45055 Eigenvalues --- 0.50178 1.03953 1.04103 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 RFO step: Lambda=-4.00600133D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.78059 0.13883 0.08058 Iteration 1 RMS(Cart)= 0.00150298 RMS(Int)= 0.00000562 Iteration 2 RMS(Cart)= 0.00000360 RMS(Int)= 0.00000419 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000419 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87441 -0.00020 -0.00001 -0.00039 -0.00040 2.87401 R2 2.62650 0.00008 -0.00019 0.00042 0.00023 2.62673 R3 2.26333 -0.00017 0.00002 -0.00016 -0.00014 2.26319 R4 2.90981 -0.00014 0.00046 -0.00054 -0.00008 2.90972 R5 2.07025 0.00014 0.00025 -0.00010 0.00015 2.07040 R6 2.94982 -0.00049 -0.00023 -0.00198 -0.00221 2.94761 R7 2.87466 -0.00009 -0.00006 -0.00012 -0.00018 2.87448 R8 2.07072 0.00018 0.00013 0.00021 0.00034 2.07106 R9 2.94634 -0.00015 0.00006 0.00008 0.00015 2.94648 R10 4.12592 0.00006 0.00102 0.00127 0.00229 4.12821 R11 2.62718 -0.00002 -0.00007 0.00008 0.00001 2.62719 R12 2.26308 -0.00008 0.00001 -0.00007 -0.00007 2.26302 R13 4.12285 -0.00008 0.00175 -0.00237 -0.00062 4.12222 R14 4.12613 -0.00005 -0.00004 -0.00060 -0.00064 4.12548 R15 2.94146 0.00004 -0.00032 0.00060 0.00028 2.94173 R16 2.93959 -0.00017 0.00008 -0.00058 -0.00050 2.93909 R17 2.07265 -0.00001 -0.00009 0.00008 -0.00001 2.07265 R18 2.06766 0.00002 0.00011 -0.00009 0.00002 2.06768 R19 2.93956 -0.00014 0.00004 -0.00046 -0.00042 2.93914 R20 2.06781 -0.00002 0.00010 -0.00017 -0.00007 2.06774 R21 2.07267 -0.00001 -0.00013 0.00014 0.00001 2.07268 R22 2.86082 -0.00020 0.00022 -0.00081 -0.00059 2.86023 R23 2.06460 0.00005 -0.00019 0.00043 0.00023 2.06483 R24 2.53069 0.00003 -0.00009 0.00026 0.00016 2.53085 R25 2.05275 -0.00002 0.00005 -0.00009 -0.00004 2.05271 R26 2.85935 -0.00009 -0.00004 -0.00003 -0.00007 2.85928 R27 2.05245 0.00007 0.00001 0.00016 0.00017 2.05262 R28 2.06483 -0.00006 0.00020 -0.00031 -0.00011 2.06472 A1 1.91697 -0.00005 0.00009 -0.00018 -0.00007 1.91691 A2 2.24456 0.00014 0.00004 0.00034 0.00038 2.24494 A3 2.12162 -0.00010 -0.00014 -0.00016 -0.00030 2.12131 A4 1.82265 0.00011 -0.00012 0.00037 0.00025 1.82290 A5 1.88676 -0.00013 0.00026 -0.00175 -0.00149 1.88527 A6 1.96365 -0.00013 -0.00143 0.00094 -0.00049 1.96317 A7 1.96964 -0.00001 0.00015 0.00106 0.00121 1.97084 A8 1.91563 -0.00004 -0.00024 -0.00017 -0.00041 1.91522 A9 1.82239 -0.00004 -0.00010 -0.00009 -0.00018 1.82221 A10 1.96792 0.00008 0.00026 0.00146 0.00172 1.96964 A11 1.91648 0.00009 0.00008 0.00012 0.00020 1.91668 A12 2.40711 0.00003 -0.00008 -0.00037 -0.00044 2.40667 A13 1.88335 -0.00002 0.00054 -0.00085 -0.00031 1.88304 A14 1.96352 -0.00007 -0.00065 0.00000 -0.00066 1.96286 A15 1.70626 -0.00001 0.00037 -0.00052 -0.00016 1.70610 A16 1.62584 -0.00005 -0.00076 -0.00010 -0.00086 1.62498 A17 1.91672 0.00003 0.00008 0.00010 0.00020 1.91692 A18 2.24513 0.00002 0.00013 -0.00012 0.00000 2.24513 A19 2.12130 -0.00005 -0.00021 0.00006 -0.00017 2.12113 A20 1.94552 -0.00005 0.00003 -0.00022 -0.00016 1.94536 A21 1.91184 -0.00011 0.00005 -0.00039 -0.00034 1.91150 A22 1.93653 -0.00001 -0.00015 0.00018 0.00002 1.93656 A23 1.93487 0.00006 0.00039 -0.00039 0.00000 1.93488 A24 1.90941 0.00011 0.00011 0.00066 0.00077 1.91018 A25 1.90371 -0.00003 -0.00029 -0.00015 -0.00044 1.90327 A26 1.86670 -0.00002 -0.00012 0.00011 -0.00001 1.86670 A27 1.91092 0.00005 0.00006 -0.00019 -0.00013 1.91079 A28 1.93462 0.00000 0.00014 -0.00012 0.00003 1.93465 A29 1.93724 -0.00004 0.00011 -0.00025 -0.00014 1.93710 A30 1.90244 -0.00007 -0.00012 -0.00023 -0.00035 1.90209 A31 1.91140 0.00003 -0.00020 0.00065 0.00046 1.91186 A32 1.86646 0.00002 -0.00001 0.00015 0.00014 1.86660 A33 1.85717 -0.00007 -0.00037 -0.00032 -0.00068 1.85649 A34 1.88931 0.00014 -0.00034 0.00174 0.00140 1.89071 A35 1.91784 -0.00015 -0.00014 -0.00180 -0.00195 1.91589 A36 1.60702 -0.00006 -0.00027 0.00010 -0.00017 1.60686 A37 2.38308 0.00016 -0.00075 0.00215 0.00140 2.38448 A38 1.63894 -0.00020 0.00027 -0.00333 -0.00305 1.63588 A39 1.88469 0.00001 0.00061 0.00000 0.00062 1.88531 A40 1.94705 -0.00001 0.00029 -0.00100 -0.00071 1.94634 A41 1.96374 0.00008 -0.00008 0.00139 0.00131 1.96505 A42 1.99951 0.00001 0.00033 -0.00074 -0.00041 1.99910 A43 2.11719 0.00012 -0.00012 0.00097 0.00085 2.11805 A44 2.16645 -0.00012 -0.00021 -0.00022 -0.00043 2.16602 A45 1.99828 -0.00006 -0.00032 0.00025 -0.00007 1.99822 A46 2.16583 0.00002 0.00021 -0.00032 -0.00011 2.16572 A47 2.11907 0.00004 0.00010 0.00007 0.00018 2.11925 A48 1.85785 -0.00011 -0.00002 -0.00051 -0.00052 1.85733 A49 1.88669 -0.00002 -0.00071 0.00091 0.00020 1.88688 A50 1.61509 -0.00010 0.00052 -0.00067 -0.00015 1.61493 A51 2.37967 0.00005 -0.00064 0.00115 0.00052 2.38019 A52 1.62733 0.00007 -0.00025 0.00098 0.00072 1.62805 A53 1.88824 0.00009 0.00080 -0.00066 0.00014 1.88838 A54 1.94678 -0.00009 -0.00077 0.00001 -0.00076 1.94602 A55 1.96746 -0.00005 0.00010 -0.00075 -0.00065 1.96681 D1 -0.00571 -0.00006 0.00194 -0.00128 0.00066 -0.00505 D2 2.09563 -0.00007 0.00218 -0.00070 0.00147 2.09710 D3 -2.08225 -0.00001 0.00304 -0.00179 0.00125 -2.08100 D4 3.12614 0.00010 0.00356 -0.00138 0.00218 3.12832 D5 -1.05570 0.00009 0.00380 -0.00081 0.00299 -1.05272 D6 1.04960 0.00015 0.00466 -0.00189 0.00277 1.05237 D7 0.02394 0.00008 -0.00269 0.00130 -0.00139 0.02255 D8 -3.10872 -0.00007 -0.00418 0.00139 -0.00279 -3.11151 D9 -0.01240 0.00002 -0.00056 0.00079 0.00022 -0.01218 D10 2.02750 0.00001 0.00015 0.00045 0.00060 2.02810 D11 -2.12136 0.00008 0.00022 0.00078 0.00100 -2.12037 D12 -2.09838 0.00007 -0.00100 0.00216 0.00116 -2.09722 D13 -2.05739 0.00011 -0.00088 0.00212 0.00124 -2.05615 D14 -0.01749 0.00010 -0.00016 0.00178 0.00162 -0.01587 D15 2.11684 0.00017 -0.00010 0.00211 0.00201 2.11885 D16 2.13982 0.00016 -0.00131 0.00349 0.00218 2.14200 D17 2.09643 -0.00009 -0.00244 0.00202 -0.00042 2.09601 D18 -2.14686 -0.00010 -0.00172 0.00169 -0.00003 -2.14689 D19 -0.01254 -0.00003 -0.00166 0.00202 0.00036 -0.01218 D20 0.01045 -0.00004 -0.00287 0.00340 0.00053 0.01097 D21 3.10367 0.00010 0.00010 0.00042 0.00052 3.10420 D22 1.08171 0.00006 -0.00025 -0.00027 -0.00052 1.08119 D23 -1.06908 -0.00004 0.00016 -0.00198 -0.00181 -1.07089 D24 1.08233 0.00007 0.00126 -0.00049 0.00076 1.08309 D25 -0.93964 0.00002 0.00090 -0.00118 -0.00029 -0.93993 D26 -3.09042 -0.00007 0.00131 -0.00289 -0.00158 -3.09200 D27 0.02710 0.00003 -0.00097 -0.00008 -0.00104 0.02606 D28 -3.10639 -0.00012 -0.00278 -0.00529 -0.00807 -3.11447 D29 -2.07046 -0.00003 -0.00148 -0.00131 -0.00279 -2.07325 D30 1.07924 -0.00018 -0.00330 -0.00652 -0.00982 1.06942 D31 2.10443 0.00007 -0.00126 0.00001 -0.00126 2.10318 D32 -1.02905 -0.00008 -0.00308 -0.00521 -0.00829 -1.03734 D33 2.53936 0.00003 -0.00088 -0.00089 -0.00177 2.53759 D34 -0.59413 -0.00012 -0.00270 -0.00610 -0.00880 -0.60293 D35 -1.06664 -0.00007 0.00111 -0.00172 -0.00062 -1.06726 D36 0.95851 -0.00003 0.00168 -0.00231 -0.00063 0.95788 D37 -3.08813 -0.00003 0.00156 -0.00168 -0.00012 -3.08826 D38 -1.06298 0.00001 0.00214 -0.00227 -0.00014 -1.06312 D39 -0.03250 -0.00007 0.00230 -0.00076 0.00154 -0.03096 D40 3.10167 0.00007 0.00397 0.00402 0.00799 3.10965 D41 -0.01128 -0.00001 -0.00064 0.00238 0.00174 -0.00954 D42 2.08812 -0.00006 -0.00066 0.00190 0.00124 2.08936 D43 -2.12351 -0.00006 -0.00050 0.00185 0.00135 -2.12217 D44 2.09862 0.00006 -0.00056 0.00306 0.00249 2.10111 D45 -2.08517 0.00001 -0.00059 0.00258 0.00199 -2.08318 D46 -0.01362 0.00001 -0.00043 0.00253 0.00210 -0.01152 D47 -2.11300 0.00006 -0.00056 0.00307 0.00251 -2.11050 D48 -0.01361 0.00001 -0.00058 0.00258 0.00200 -0.01160 D49 2.05795 0.00001 -0.00042 0.00254 0.00211 2.06006 D50 1.07833 -0.00004 0.00026 -0.00146 -0.00120 1.07713 D51 1.51470 0.00002 0.00065 -0.00131 -0.00066 1.51404 D52 -0.94578 -0.00001 0.00070 -0.00193 -0.00123 -0.94701 D53 -3.11931 0.00005 0.00053 -0.00052 0.00000 -3.11931 D54 -1.04792 -0.00004 0.00034 -0.00185 -0.00151 -1.04943 D55 -0.61156 0.00003 0.00074 -0.00170 -0.00096 -0.61252 D56 -3.07203 -0.00001 0.00079 -0.00233 -0.00154 -3.07357 D57 1.03762 0.00005 0.00061 -0.00092 -0.00030 1.03732 D58 -3.08425 -0.00006 0.00059 -0.00227 -0.00169 -3.08594 D59 -2.64789 0.00001 0.00099 -0.00212 -0.00114 -2.64902 D60 1.17482 -0.00003 0.00103 -0.00275 -0.00171 1.17311 D61 -0.99871 0.00003 0.00086 -0.00134 -0.00048 -0.99919 D62 -1.06451 -0.00011 -0.00005 -0.00234 -0.00239 -1.06690 D63 -1.49761 -0.00013 0.00039 -0.00300 -0.00261 -1.50022 D64 0.96056 0.00002 -0.00034 -0.00048 -0.00081 0.95975 D65 3.12709 0.00012 0.00018 0.00062 0.00080 3.12789 D66 3.09975 -0.00010 -0.00019 -0.00193 -0.00212 3.09763 D67 2.66665 -0.00011 0.00025 -0.00260 -0.00234 2.66431 D68 -1.15837 0.00004 -0.00048 -0.00007 -0.00055 -1.15891 D69 1.00817 0.00013 0.00004 0.00102 0.00106 1.00923 D70 1.06331 -0.00010 0.00000 -0.00235 -0.00235 1.06096 D71 0.63021 -0.00012 0.00044 -0.00301 -0.00257 0.62764 D72 3.08838 0.00003 -0.00029 -0.00049 -0.00078 3.08760 D73 -1.02828 0.00012 0.00023 0.00060 0.00083 -1.02744 D74 0.99965 -0.00001 0.00087 -0.00131 -0.00044 0.99921 D75 -2.14970 0.00004 0.00225 0.00026 0.00251 -2.14719 D76 0.97573 0.00003 0.00090 0.00009 0.00099 0.97672 D77 -2.17362 0.00008 0.00228 0.00166 0.00394 -2.16968 D78 -1.00433 -0.00001 0.00116 -0.00183 -0.00067 -1.00500 D79 2.12951 0.00004 0.00254 -0.00026 0.00228 2.13179 D80 3.12241 -0.00005 0.00041 -0.00149 -0.00108 3.12132 D81 -0.02695 0.00000 0.00179 0.00008 0.00187 -0.02508 D82 -0.00493 0.00005 -0.00083 0.00191 0.00108 -0.00384 D83 3.13414 0.00009 0.00126 0.00232 0.00357 3.13771 D84 -3.13851 0.00000 -0.00226 0.00028 -0.00197 -3.14048 D85 0.00055 0.00003 -0.00017 0.00069 0.00052 0.00107 D86 -0.99777 0.00011 -0.00008 0.00024 0.00016 -0.99760 D87 -0.98781 0.00003 -0.00143 0.00080 -0.00063 -0.98845 D88 1.00749 0.00002 -0.00005 -0.00023 -0.00028 1.00721 D89 -3.11455 -0.00007 -0.00039 -0.00120 -0.00159 -3.11614 D90 2.14628 0.00007 -0.00210 -0.00015 -0.00225 2.14403 D91 2.15624 0.00000 -0.00346 0.00041 -0.00305 2.15319 D92 -2.13165 -0.00001 -0.00208 -0.00062 -0.00270 -2.13435 D93 0.02950 -0.00010 -0.00242 -0.00159 -0.00401 0.02549 Item Value Threshold Converged? Maximum Force 0.000491 0.000450 NO RMS Force 0.000089 0.000300 YES Maximum Displacement 0.012310 0.001800 NO RMS Displacement 0.001503 0.001200 NO Predicted change in Energy=-7.776925D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.478893 1.182994 -0.200741 2 6 0 -0.124093 0.792180 -0.770659 3 6 0 -0.153171 -0.746818 -0.809374 4 6 0 -1.515820 -1.113945 -0.241772 5 8 0 -2.226989 0.041339 0.062125 6 1 0 -0.032197 1.242373 -1.765263 7 1 0 -0.093277 -1.148170 -1.827440 8 8 0 -1.978793 -2.202172 -0.053320 9 8 0 -1.907221 2.278415 0.024870 10 6 0 2.332606 -0.799153 -0.611774 11 6 0 2.360290 0.756307 -0.556185 12 6 0 1.060274 1.274267 0.122577 13 6 0 0.939591 0.605225 1.474872 14 6 0 0.921953 -0.733293 1.433647 15 6 0 1.020829 -1.319295 0.042175 16 1 0 3.224689 1.110268 0.013730 17 1 0 2.444069 1.183947 -1.562717 18 1 0 2.390668 -1.155771 -1.647349 19 1 0 3.189452 -1.223351 -0.079727 20 1 0 0.878626 1.187242 2.390007 21 1 0 0.843979 -1.368400 2.311367 22 1 0 0.978219 -2.411063 0.040641 23 1 0 1.051245 2.364715 0.191500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520863 0.000000 3 C 2.419121 1.539759 0.000000 4 C 2.297602 2.418664 1.521108 0.000000 5 O 1.390007 2.383162 2.383574 1.390250 0.000000 6 H 2.131710 1.095608 2.210258 3.174020 3.098216 7 H 3.162341 2.209681 1.095960 2.130526 3.088383 8 O 3.425052 3.594527 2.454092 1.197537 2.260148 9 O 1.197628 2.453835 3.595093 3.425259 2.260121 10 C 4.315713 2.931374 2.494168 3.878967 4.685133 11 C 3.879140 2.493882 2.939554 4.315198 4.683654 12 C 2.561295 1.559809 2.534909 3.531652 3.511390 13 C 2.998426 2.491743 2.870527 3.454194 3.512982 14 C 3.479575 2.877542 2.487412 2.982393 3.520932 15 C 3.545288 2.535719 1.559212 2.560740 3.521370 16 H 4.709031 3.454097 3.941600 5.242598 5.555695 17 H 4.152663 2.715934 3.322805 4.765074 5.075869 18 H 4.747209 3.299564 2.709347 4.151873 5.067359 19 H 5.253436 3.939459 3.454359 4.709333 5.563937 20 H 3.502840 3.339361 3.878303 4.237346 4.046847 21 H 4.268024 3.886406 3.334621 3.485960 4.059223 22 H 4.360379 3.483398 2.184555 2.825333 4.035851 23 H 2.819914 2.186330 3.483390 4.344954 4.020153 6 7 8 9 10 6 H 0.000000 7 H 2.392131 0.000000 8 O 4.311018 2.795280 0.000000 9 O 2.791716 4.296851 4.481841 0.000000 10 C 3.330264 2.735794 4.568205 5.277582 0.000000 11 C 2.724357 3.356056 5.275710 4.567941 1.556699 12 C 2.181387 3.316843 4.620876 3.134307 2.541096 13 C 3.442209 3.878978 4.328257 3.606439 2.875214 14 C 3.879006 3.440568 3.575333 4.365692 2.485564 15 C 3.307240 2.183112 3.128310 4.638674 1.555299 16 H 3.713431 4.415807 6.168710 5.263192 2.198398 17 H 2.485222 3.456440 5.771117 4.759413 2.202136 18 H 3.411051 2.490477 4.767397 5.749939 1.096797 19 H 4.393160 3.719740 5.260185 6.184609 1.094168 20 H 4.254282 4.917886 5.061899 3.813853 3.882075 21 H 4.919627 4.249315 3.775575 5.108466 3.329385 22 H 4.198789 2.496544 2.965870 5.506107 2.204148 23 H 2.502483 4.210275 5.486121 2.964411 3.506736 11 12 13 14 15 11 C 0.000000 12 C 1.555327 0.000000 13 C 2.483225 1.513566 0.000000 14 C 2.871786 2.401736 1.339269 0.000000 15 C 2.541715 2.595107 2.400624 1.513067 0.000000 16 H 1.094202 2.173347 2.758927 3.273756 3.280333 17 H 1.096814 2.182490 3.438796 3.869218 3.296591 18 H 2.201728 3.287502 3.867169 3.439208 2.181213 19 H 2.198538 3.288225 3.289733 2.769840 2.174164 20 H 3.325821 2.276359 1.086247 2.145916 3.437334 21 H 3.877684 3.438208 2.145707 1.086201 2.276603 22 H 3.506930 3.687154 3.340135 2.181409 1.092601 23 H 2.204452 1.092662 2.180669 3.340255 3.687161 16 17 18 19 20 16 H 0.000000 17 H 1.760676 0.000000 18 H 2.930821 2.341857 0.000000 19 H 2.335756 2.924028 1.760700 0.000000 20 H 3.340154 4.251429 4.906753 4.153368 0.000000 21 H 4.134092 4.907473 4.255454 3.352554 2.557086 22 H 4.176976 4.200425 2.533788 2.512907 4.298516 23 H 2.515770 2.532084 4.191568 4.185656 2.499935 21 22 23 21 H 0.000000 22 H 2.502272 0.000000 23 H 4.298017 4.778719 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.487030 1.145782 -0.180973 2 6 0 -0.129728 0.774928 -0.758227 3 6 0 -0.124769 -0.764784 -0.769302 4 6 0 -1.472989 -1.151777 -0.180824 5 8 0 -2.206675 -0.007273 0.110055 6 1 0 -0.058102 1.209087 -1.761588 7 1 0 -0.066330 -1.182954 -1.780662 8 8 0 -1.909553 -2.246440 0.031827 9 8 0 -1.937423 2.235313 0.029694 10 6 0 2.363448 -0.758405 -0.597230 11 6 0 2.356900 0.798034 -0.569563 12 6 0 1.052634 1.299155 0.113673 13 6 0 0.960784 0.652031 1.478839 14 6 0 0.972669 -0.687074 1.461574 15 6 0 1.070391 -1.295670 0.079752 16 1 0 3.218949 1.181275 -0.015239 17 1 0 2.420793 1.209255 -1.584362 18 1 0 2.418876 -1.132216 -1.626870 19 1 0 3.234965 -1.153855 -0.066871 20 1 0 0.896180 1.248918 2.384093 21 1 0 0.917902 -1.307864 2.351210 22 1 0 1.052198 -2.387966 0.098055 23 1 0 1.019922 2.390198 0.163318 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2841555 0.8930774 0.6621619 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 830.1358112131 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=274985880. SCF Done: E(RB3LYP) = -612.758283058 A.U. after 9 cycles Convg = 0.5311D-08 -V/T = 2.0092 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 0.000234787 0.000073469 0.000358971 2 6 0.000070707 -0.000192295 0.000039781 3 6 0.000072640 0.000184298 -0.000031680 4 6 -0.000122974 0.000002151 -0.000306287 5 8 -0.000019743 -0.000063064 0.000062565 6 1 -0.000102913 0.000153206 -0.000076500 7 1 0.000056699 -0.000049269 0.000004330 8 8 0.000022612 -0.000005585 0.000073408 9 8 -0.000057716 -0.000045489 -0.000139897 10 6 -0.000007931 -0.000074017 -0.000092646 11 6 -0.000004354 0.000070004 -0.000061831 12 6 0.000011488 -0.000275003 0.000348223 13 6 0.000037321 0.000126787 -0.000182730 14 6 0.000075247 0.000016451 -0.000003452 15 6 -0.000203867 0.000161328 0.000052514 16 1 0.000010116 0.000000623 -0.000008326 17 1 -0.000030702 -0.000031882 0.000008067 18 1 0.000028362 0.000022987 0.000006632 19 1 0.000008367 -0.000000638 0.000015993 20 1 -0.000008368 -0.000046099 0.000017491 21 1 0.000011206 -0.000011142 0.000004321 22 1 0.000000052 -0.000028829 0.000077660 23 1 -0.000081035 0.000012008 -0.000166608 ------------------------------------------------------------------- Cartesian Forces: Max 0.000358971 RMS 0.000111766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000168419 RMS 0.000035298 Search for a local minimum. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 DE= -9.04D-06 DEPred=-7.78D-06 R= 1.16D+00 SS= 1.41D+00 RLast= 2.60D-02 DXNew= 1.6360D+00 7.7977D-02 Trust test= 1.16D+00 RLast= 2.60D-02 DXMaxT set to 9.73D-01 ITU= 1 1 0 1 1 1 0 -1 0 -1 0 1 1 1 0 Eigenvalues --- 0.00507 0.00577 0.01198 0.01694 0.01803 Eigenvalues --- 0.01952 0.02113 0.02620 0.02829 0.03211 Eigenvalues --- 0.03389 0.03791 0.03965 0.04279 0.04453 Eigenvalues --- 0.04662 0.04773 0.05330 0.05391 0.05870 Eigenvalues --- 0.06559 0.07131 0.07310 0.07326 0.07527 Eigenvalues --- 0.07788 0.08559 0.08960 0.09183 0.09572 Eigenvalues --- 0.11480 0.12348 0.13871 0.15936 0.16038 Eigenvalues --- 0.17288 0.18543 0.21863 0.24618 0.24983 Eigenvalues --- 0.25184 0.26950 0.27215 0.28246 0.29165 Eigenvalues --- 0.30515 0.32002 0.32596 0.33835 0.34001 Eigenvalues --- 0.34199 0.34272 0.34854 0.35129 0.35187 Eigenvalues --- 0.35258 0.38294 0.41127 0.42409 0.45003 Eigenvalues --- 0.51416 1.03917 1.04128 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 RFO step: Lambda=-1.11097789D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.26691 -0.23660 -0.02116 -0.00914 Iteration 1 RMS(Cart)= 0.00222625 RMS(Int)= 0.00000370 Iteration 2 RMS(Cart)= 0.00000406 RMS(Int)= 0.00000170 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000170 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87401 -0.00004 -0.00010 -0.00047 -0.00057 2.87345 R2 2.62673 0.00005 0.00008 0.00047 0.00056 2.62729 R3 2.26319 -0.00005 -0.00004 -0.00011 -0.00015 2.26304 R4 2.90972 -0.00013 -0.00008 -0.00077 -0.00085 2.90888 R5 2.07040 0.00009 0.00001 0.00031 0.00032 2.07071 R6 2.94761 -0.00007 -0.00058 0.00068 0.00011 2.94772 R7 2.87448 0.00000 -0.00003 -0.00009 -0.00012 2.87435 R8 2.07106 0.00002 0.00007 0.00011 0.00018 2.07124 R9 2.94648 -0.00004 0.00002 0.00010 0.00012 2.94660 R10 4.12821 0.00001 0.00048 0.00053 0.00100 4.12921 R11 2.62719 -0.00004 0.00001 -0.00003 -0.00002 2.62717 R12 2.26302 0.00001 -0.00002 -0.00001 -0.00003 2.26299 R13 4.12222 0.00000 -0.00042 -0.00018 -0.00061 4.12162 R14 4.12548 -0.00001 -0.00018 -0.00095 -0.00113 4.12435 R15 2.94173 -0.00001 0.00012 0.00030 0.00042 2.94216 R16 2.93909 0.00002 -0.00015 -0.00017 -0.00032 2.93877 R17 2.07265 -0.00002 0.00001 -0.00006 -0.00005 2.07260 R18 2.06768 0.00002 -0.00001 0.00006 0.00005 2.06773 R19 2.93914 0.00000 -0.00012 -0.00015 -0.00026 2.93888 R20 2.06774 0.00001 -0.00003 0.00002 -0.00002 2.06773 R21 2.07268 -0.00003 0.00002 -0.00008 -0.00007 2.07261 R22 2.86023 -0.00017 -0.00019 -0.00106 -0.00125 2.85897 R23 2.06483 0.00000 0.00009 0.00011 0.00020 2.06503 R24 2.53085 -0.00003 0.00008 0.00010 0.00018 2.53104 R25 2.05271 -0.00001 -0.00002 -0.00004 -0.00006 2.05265 R26 2.85928 -0.00004 -0.00002 -0.00009 -0.00011 2.85918 R27 2.05262 0.00001 0.00005 0.00009 0.00014 2.05276 R28 2.06472 0.00003 -0.00006 0.00008 0.00002 2.06473 A1 1.91691 0.00001 -0.00002 0.00000 -0.00003 1.91688 A2 2.24494 0.00002 0.00009 0.00029 0.00038 2.24532 A3 2.12131 -0.00002 -0.00007 -0.00025 -0.00033 2.12099 A4 1.82290 0.00001 0.00008 0.00016 0.00023 1.82313 A5 1.88527 -0.00002 -0.00045 0.00000 -0.00045 1.88482 A6 1.96317 -0.00005 0.00007 -0.00066 -0.00058 1.96259 A7 1.97084 0.00002 0.00031 0.00129 0.00160 1.97244 A8 1.91522 0.00004 -0.00007 -0.00001 -0.00008 1.91513 A9 1.82221 0.00002 -0.00004 0.00021 0.00018 1.82238 A10 1.96964 0.00003 0.00044 0.00132 0.00176 1.97140 A11 1.91668 -0.00003 0.00004 -0.00018 -0.00014 1.91653 A12 2.40667 -0.00002 -0.00011 -0.00033 -0.00044 2.40623 A13 1.88304 -0.00004 -0.00016 -0.00079 -0.00096 1.88209 A14 1.96286 0.00002 -0.00008 0.00031 0.00023 1.96310 A15 1.70610 -0.00001 -0.00008 -0.00060 -0.00068 1.70542 A16 1.62498 0.00000 -0.00014 -0.00026 -0.00040 1.62458 A17 1.91692 0.00000 0.00005 -0.00003 0.00001 1.91693 A18 2.24513 0.00000 -0.00002 0.00004 0.00002 2.24515 A19 2.12113 0.00000 -0.00002 -0.00002 -0.00004 2.12109 A20 1.94536 -0.00004 -0.00005 -0.00021 -0.00027 1.94510 A21 1.91150 -0.00004 -0.00010 -0.00043 -0.00053 1.91097 A22 1.93656 0.00001 0.00003 -0.00005 -0.00002 1.93654 A23 1.93488 0.00000 -0.00005 -0.00013 -0.00017 1.93471 A24 1.91018 0.00002 0.00019 0.00065 0.00084 1.91102 A25 1.90327 0.00002 -0.00009 -0.00005 -0.00013 1.90313 A26 1.86670 -0.00001 0.00001 0.00003 0.00005 1.86675 A27 1.91079 -0.00001 -0.00004 -0.00002 -0.00006 1.91073 A28 1.93465 0.00001 -0.00001 -0.00015 -0.00016 1.93449 A29 1.93710 -0.00001 -0.00005 -0.00020 -0.00025 1.93685 A30 1.90209 -0.00001 -0.00008 0.00010 0.00003 1.90212 A31 1.91186 0.00002 0.00014 0.00013 0.00028 1.91214 A32 1.86660 0.00001 0.00004 0.00014 0.00018 1.86679 A33 1.85649 -0.00002 -0.00013 -0.00072 -0.00085 1.85564 A34 1.89071 0.00002 0.00042 0.00042 0.00084 1.89154 A35 1.91589 -0.00004 -0.00049 -0.00180 -0.00230 1.91360 A36 1.60686 -0.00002 0.00000 0.00012 0.00012 1.60698 A37 2.38448 0.00004 0.00048 0.00072 0.00120 2.38568 A38 1.63588 -0.00008 -0.00085 -0.00330 -0.00416 1.63173 A39 1.88531 0.00003 0.00008 0.00082 0.00090 1.88620 A40 1.94634 -0.00002 -0.00024 -0.00025 -0.00049 1.94585 A41 1.96505 0.00003 0.00036 0.00147 0.00183 1.96688 A42 1.99910 0.00001 -0.00016 -0.00044 -0.00060 1.99850 A43 2.11805 0.00004 0.00025 0.00078 0.00102 2.11907 A44 2.16602 -0.00005 -0.00008 -0.00033 -0.00041 2.16561 A45 1.99822 -0.00002 0.00002 0.00017 0.00019 1.99841 A46 2.16572 0.00001 -0.00005 -0.00011 -0.00017 2.16556 A47 2.11925 0.00000 0.00003 -0.00006 -0.00003 2.11922 A48 1.85733 0.00000 -0.00013 -0.00027 -0.00040 1.85693 A49 1.88688 0.00002 0.00015 0.00092 0.00106 1.88794 A50 1.61493 -0.00001 -0.00010 -0.00095 -0.00105 1.61388 A51 2.38019 0.00003 0.00022 0.00121 0.00143 2.38162 A52 1.62805 0.00001 0.00023 0.00048 0.00070 1.62875 A53 1.88838 0.00000 -0.00007 -0.00023 -0.00030 1.88808 A54 1.94602 -0.00002 -0.00011 -0.00022 -0.00033 1.94569 A55 1.96681 -0.00001 -0.00019 -0.00043 -0.00062 1.96619 D1 -0.00505 -0.00005 -0.00002 -0.00181 -0.00182 -0.00687 D2 2.09710 -0.00003 0.00017 -0.00023 -0.00006 2.09704 D3 -2.08100 -0.00007 -0.00002 -0.00155 -0.00156 -2.08256 D4 3.12832 0.00007 0.00010 0.00348 0.00357 3.13190 D5 -1.05272 0.00009 0.00028 0.00505 0.00533 -1.04738 D6 1.05237 0.00005 0.00010 0.00374 0.00384 1.05620 D7 0.02255 0.00002 -0.00011 -0.00122 -0.00133 0.02122 D8 -3.11151 -0.00009 -0.00021 -0.00607 -0.00628 -3.11779 D9 -0.01218 0.00006 0.00012 0.00380 0.00392 -0.00826 D10 2.02810 0.00004 0.00012 0.00365 0.00377 2.03187 D11 -2.12037 0.00004 0.00022 0.00340 0.00362 -2.11675 D12 -2.09722 0.00006 0.00042 0.00486 0.00527 -2.09195 D13 -2.05615 0.00006 0.00045 0.00306 0.00351 -2.05264 D14 -0.01587 0.00005 0.00045 0.00290 0.00335 -0.01251 D15 2.11885 0.00005 0.00055 0.00266 0.00321 2.12206 D16 2.14200 0.00006 0.00075 0.00411 0.00486 2.14686 D17 2.09601 0.00002 0.00022 0.00311 0.00333 2.09933 D18 -2.14689 0.00000 0.00022 0.00295 0.00317 -2.14372 D19 -0.01218 0.00000 0.00031 0.00271 0.00303 -0.00915 D20 0.01097 0.00002 0.00051 0.00417 0.00468 0.01565 D21 3.10420 0.00003 0.00013 -0.00132 -0.00120 3.10300 D22 1.08119 0.00000 -0.00010 -0.00211 -0.00221 1.07897 D23 -1.07089 -0.00003 -0.00051 -0.00305 -0.00356 -1.07445 D24 1.08309 0.00002 0.00003 -0.00112 -0.00109 1.08200 D25 -0.93993 -0.00001 -0.00020 -0.00191 -0.00210 -0.94203 D26 -3.09200 -0.00003 -0.00060 -0.00285 -0.00345 -3.09545 D27 0.02606 -0.00005 -0.00019 -0.00475 -0.00494 0.02112 D28 -3.11447 0.00003 -0.00177 0.00146 -0.00031 -3.11478 D29 -2.07325 -0.00007 -0.00060 -0.00601 -0.00660 -2.07985 D30 1.06942 0.00001 -0.00218 0.00020 -0.00198 1.06744 D31 2.10318 -0.00006 -0.00021 -0.00467 -0.00488 2.09830 D32 -1.03734 0.00002 -0.00179 0.00154 -0.00026 -1.03760 D33 2.53759 -0.00006 -0.00040 -0.00539 -0.00579 2.53180 D34 -0.60293 0.00001 -0.00198 0.00082 -0.00116 -0.60409 D35 -1.06726 -0.00004 -0.00031 -0.00236 -0.00267 -1.06993 D36 0.95788 -0.00003 -0.00038 -0.00232 -0.00270 0.95518 D37 -3.08826 -0.00006 -0.00024 -0.00270 -0.00293 -3.09119 D38 -1.06312 -0.00005 -0.00031 -0.00266 -0.00297 -1.06609 D39 -0.03096 0.00002 0.00019 0.00385 0.00404 -0.02692 D40 3.10965 -0.00005 0.00164 -0.00184 -0.00020 3.10946 D41 -0.00954 0.00002 0.00055 0.00302 0.00357 -0.00597 D42 2.08936 0.00001 0.00042 0.00305 0.00346 2.09282 D43 -2.12217 0.00001 0.00043 0.00300 0.00343 -2.11874 D44 2.10111 0.00003 0.00074 0.00352 0.00425 2.10536 D45 -2.08318 0.00001 0.00061 0.00354 0.00415 -2.07903 D46 -0.01152 0.00002 0.00062 0.00349 0.00411 -0.00741 D47 -2.11050 0.00002 0.00074 0.00345 0.00419 -2.10631 D48 -0.01160 0.00001 0.00062 0.00347 0.00408 -0.00752 D49 2.06006 0.00001 0.00063 0.00342 0.00405 2.06411 D50 1.07713 0.00001 -0.00036 -0.00114 -0.00150 1.07563 D51 1.51404 0.00001 -0.00026 -0.00122 -0.00148 1.51256 D52 -0.94701 -0.00001 -0.00043 -0.00195 -0.00238 -0.94939 D53 -3.11931 0.00002 -0.00006 -0.00110 -0.00116 -3.12047 D54 -1.04943 0.00001 -0.00045 -0.00122 -0.00167 -1.05110 D55 -0.61252 0.00001 -0.00035 -0.00130 -0.00165 -0.61416 D56 -3.07357 -0.00001 -0.00052 -0.00203 -0.00255 -3.07612 D57 1.03732 0.00002 -0.00016 -0.00118 -0.00133 1.03599 D58 -3.08594 0.00000 -0.00053 -0.00159 -0.00212 -3.08806 D59 -2.64902 0.00000 -0.00043 -0.00167 -0.00210 -2.65112 D60 1.17311 -0.00002 -0.00060 -0.00241 -0.00300 1.17011 D61 -0.99919 0.00000 -0.00023 -0.00155 -0.00179 -1.00097 D62 -1.06690 -0.00001 -0.00062 -0.00221 -0.00283 -1.06973 D63 -1.50022 -0.00004 -0.00075 -0.00296 -0.00371 -1.50393 D64 0.95975 0.00001 -0.00016 -0.00169 -0.00186 0.95789 D65 3.12789 0.00006 0.00019 0.00056 0.00075 3.12864 D66 3.09763 -0.00001 -0.00054 -0.00208 -0.00262 3.09501 D67 2.66431 -0.00004 -0.00066 -0.00283 -0.00349 2.66081 D68 -1.15891 0.00001 -0.00008 -0.00156 -0.00164 -1.16055 D69 1.00923 0.00006 0.00027 0.00070 0.00097 1.01020 D70 1.06096 -0.00002 -0.00062 -0.00239 -0.00301 1.05795 D71 0.62764 -0.00005 -0.00075 -0.00314 -0.00389 0.62375 D72 3.08760 0.00000 -0.00016 -0.00187 -0.00203 3.08557 D73 -1.02744 0.00005 0.00019 0.00039 0.00058 -1.02687 D74 0.99921 -0.00002 -0.00024 -0.00088 -0.00112 0.99809 D75 -2.14719 0.00000 0.00039 0.00083 0.00122 -2.14597 D76 0.97672 0.00002 0.00015 0.00118 0.00133 0.97805 D77 -2.16968 0.00004 0.00078 0.00289 0.00367 -2.16601 D78 -1.00500 -0.00002 -0.00034 -0.00067 -0.00101 -1.00601 D79 2.13179 -0.00001 0.00029 0.00104 0.00132 2.13311 D80 3.12132 -0.00004 -0.00033 -0.00192 -0.00225 3.11907 D81 -0.02508 -0.00002 0.00030 -0.00021 0.00009 -0.02499 D82 -0.00384 -0.00001 0.00040 0.00141 0.00182 -0.00203 D83 3.13771 0.00001 0.00082 0.00185 0.00267 3.14038 D84 -3.14048 -0.00002 -0.00025 -0.00035 -0.00060 -3.14108 D85 0.00107 0.00000 0.00017 0.00009 0.00025 0.00133 D86 -0.99760 0.00001 0.00005 -0.00035 -0.00030 -0.99791 D87 -0.98845 0.00002 0.00000 0.00057 0.00057 -0.98787 D88 1.00721 0.00003 -0.00006 -0.00032 -0.00038 1.00682 D89 -3.11614 0.00000 -0.00038 -0.00106 -0.00144 -3.11758 D90 2.14403 0.00000 -0.00035 -0.00078 -0.00113 2.14290 D91 2.15319 0.00001 -0.00040 0.00014 -0.00025 2.15293 D92 -2.13435 0.00001 -0.00046 -0.00074 -0.00121 -2.13556 D93 0.02549 -0.00001 -0.00079 -0.00148 -0.00227 0.02322 Item Value Threshold Converged? Maximum Force 0.000168 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.013420 0.001800 NO RMS Displacement 0.002227 0.001200 NO Predicted change in Energy=-4.167228D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.477930 1.182292 -0.196897 2 6 0 -0.124262 0.792666 -0.769512 3 6 0 -0.152608 -0.745846 -0.810212 4 6 0 -1.516241 -1.114490 -0.246140 5 8 0 -2.226270 0.039912 0.063676 6 1 0 -0.033894 1.245884 -1.763067 7 1 0 -0.090535 -1.147721 -1.828043 8 8 0 -1.979127 -2.203206 -0.060422 9 8 0 -1.907821 2.277191 0.027852 10 6 0 2.332506 -0.800085 -0.610585 11 6 0 2.359487 0.755710 -0.557859 12 6 0 1.060938 1.274060 0.123094 13 6 0 0.941470 0.606309 1.475395 14 6 0 0.921827 -0.732279 1.434207 15 6 0 1.020119 -1.318719 0.042939 16 1 0 3.225066 1.110993 0.009420 17 1 0 2.440721 1.181307 -1.565426 18 1 0 2.392579 -1.158592 -1.645367 19 1 0 3.188670 -1.222786 -0.076194 20 1 0 0.880615 1.188063 2.390668 21 1 0 0.841924 -1.367123 2.312035 22 1 0 0.977237 -2.410488 0.042440 23 1 0 1.051564 2.364786 0.189188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520563 0.000000 3 C 2.418749 1.539311 0.000000 4 C 2.297628 2.418423 1.521043 0.000000 5 O 1.390303 2.383124 2.383520 1.390241 0.000000 6 H 2.131237 1.095775 2.211111 3.173292 3.098042 7 H 3.164564 2.210595 1.096055 2.129826 3.090378 8 O 3.425116 3.594243 2.454029 1.197522 2.260102 9 O 1.197549 2.453709 3.594701 3.425187 2.260113 10 C 4.315133 2.932204 2.493709 3.878727 4.684299 11 C 3.877891 2.493025 2.937512 4.314636 4.682717 12 C 2.560598 1.559867 2.534516 3.533179 3.511749 13 C 2.996967 2.492011 2.872164 3.459071 3.514019 14 C 3.476337 2.876828 2.488376 2.985604 3.519254 15 C 3.542997 2.535278 1.559276 2.560938 3.519283 16 H 4.708059 3.453414 3.940601 5.243861 5.555828 17 H 4.150747 2.713606 3.318076 4.761171 5.073220 18 H 4.749594 3.302880 2.710318 4.151946 5.068629 19 H 5.251297 3.939322 3.454040 4.709225 5.561973 20 H 3.501180 3.339589 3.879844 4.242573 4.047947 21 H 4.263329 3.885117 3.335192 3.488413 4.055697 22 H 4.358117 3.483211 2.185085 2.824946 4.033282 23 H 2.818811 2.184774 3.482078 4.346090 4.020571 6 7 8 9 10 6 H 0.000000 7 H 2.395157 0.000000 8 O 4.310354 2.793799 0.000000 9 O 2.789729 4.298477 4.481835 0.000000 10 C 3.333774 2.733896 4.567451 5.278030 0.000000 11 C 2.724164 3.352466 5.275055 4.568138 1.556922 12 C 2.181067 3.316301 4.622451 3.135103 2.541111 13 C 3.442096 3.879995 4.333820 3.606339 2.874759 14 C 3.879316 3.440894 3.579536 4.363675 2.485113 15 C 3.309047 2.182514 3.128654 4.637201 1.555131 16 H 3.712241 4.412627 6.170286 5.263733 2.198475 17 H 2.483335 3.449725 5.766717 4.759130 2.202123 18 H 3.418059 2.489849 4.766035 5.753061 1.096772 19 H 4.395997 3.718575 5.260000 6.183437 1.094197 20 H 4.253608 4.918998 5.068202 3.813722 3.881783 21 H 4.919483 4.249454 3.779671 5.104862 3.329425 22 H 4.201344 2.496683 2.965406 5.504371 2.203768 23 H 2.498292 4.208483 5.487618 2.965073 3.506688 11 12 13 14 15 11 C 0.000000 12 C 1.555189 0.000000 13 C 2.483387 1.512904 0.000000 14 C 2.872160 2.400784 1.339366 0.000000 15 C 2.541283 2.594339 2.400802 1.513011 0.000000 16 H 1.094194 2.173238 2.760181 3.276062 3.281222 17 H 1.096779 2.182546 3.438745 3.868676 3.294705 18 H 2.201889 3.289151 3.867783 3.439278 2.181665 19 H 2.198634 3.286518 3.286781 2.767759 2.173939 20 H 3.326831 2.276357 1.086216 2.145747 3.437332 21 H 3.878879 3.437335 2.145766 1.086274 2.276597 22 H 3.506534 3.686380 3.340015 2.180933 1.092610 23 H 2.204058 1.092768 2.181442 3.340467 3.686542 16 17 18 19 20 16 H 0.000000 17 H 1.760762 0.000000 18 H 2.929568 2.341759 0.000000 19 H 2.335633 2.925219 1.760734 0.000000 20 H 3.342564 4.252606 4.907382 4.150268 0.000000 21 H 4.137930 4.907683 4.255472 3.351371 2.556688 22 H 4.177877 4.198573 2.533600 2.512996 4.298032 23 H 2.515636 2.531611 4.192625 4.184295 2.502082 21 22 23 21 H 0.000000 22 H 2.501595 0.000000 23 H 4.298555 4.778107 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.485242 1.146135 -0.179287 2 6 0 -0.129596 0.773952 -0.758784 3 6 0 -0.125156 -0.765324 -0.768215 4 6 0 -1.474488 -1.151466 -0.181897 5 8 0 -2.205960 -0.006434 0.112415 6 1 0 -0.059518 1.208688 -1.762186 7 1 0 -0.065165 -1.186408 -1.778377 8 8 0 -1.911783 -2.245821 0.030755 9 8 0 -1.936270 2.235946 0.028101 10 6 0 2.362517 -0.762381 -0.594845 11 6 0 2.356467 0.794385 -0.573723 12 6 0 1.054288 1.298619 0.110887 13 6 0 0.963533 0.656121 1.477576 14 6 0 0.972353 -0.683142 1.463541 15 6 0 1.068598 -1.295534 0.083354 16 1 0 3.220112 1.179550 -0.023247 17 1 0 2.417862 1.201033 -1.590479 18 1 0 2.419395 -1.140502 -1.622803 19 1 0 3.233195 -1.155733 -0.061496 20 1 0 0.899794 1.254944 2.381576 21 1 0 0.915436 -1.301557 2.354785 22 1 0 1.049287 -2.387753 0.105288 23 1 0 1.022072 2.390016 0.155127 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2840847 0.8930655 0.6622119 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 830.1558958359 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=274985880. SCF Done: E(RB3LYP) = -612.758286221 A.U. after 9 cycles Convg = 0.4719D-08 -V/T = 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000279253 -0.000107968 -0.000188977 2 6 0.000206122 -0.000051846 0.000197964 3 6 -0.000124376 -0.000142227 -0.000286414 4 6 0.000074847 0.000082744 0.000368003 5 8 0.000078643 -0.000000163 -0.000013359 6 1 -0.000122161 -0.000002807 -0.000012594 7 1 0.000120576 0.000119598 0.000005242 8 8 -0.000066110 -0.000072524 -0.000122604 9 8 0.000068243 0.000061919 0.000127495 10 6 0.000079235 0.000104462 -0.000033185 11 6 0.000171943 -0.000072021 0.000017454 12 6 0.000069607 0.000144315 -0.000193003 13 6 -0.000137370 -0.000133027 -0.000052960 14 6 -0.000005396 0.000093554 0.000056249 15 6 -0.000135471 0.000016128 0.000114569 16 1 0.000037231 0.000003586 -0.000031597 17 1 -0.000050981 0.000006465 0.000015364 18 1 -0.000016225 0.000001530 0.000006066 19 1 -0.000005367 -0.000000805 -0.000000447 20 1 0.000018709 0.000016242 -0.000001818 21 1 0.000076196 0.000006942 -0.000040214 22 1 -0.000072468 -0.000024481 0.000011983 23 1 0.000013828 -0.000049614 0.000056779 ------------------------------------------------------------------- Cartesian Forces: Max 0.000368003 RMS 0.000107673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000112113 RMS 0.000034251 Search for a local minimum. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 DE= -3.16D-06 DEPred=-4.17D-06 R= 7.59D-01 SS= 1.41D+00 RLast= 2.93D-02 DXNew= 1.6360D+00 8.8048D-02 Trust test= 7.59D-01 RLast= 2.93D-02 DXMaxT set to 9.73D-01 ITU= 1 1 1 0 1 1 1 0 -1 0 -1 0 1 1 1 0 Eigenvalues --- 0.00372 0.00609 0.01015 0.01761 0.01943 Eigenvalues --- 0.02112 0.02208 0.02613 0.02855 0.03116 Eigenvalues --- 0.03407 0.03798 0.04045 0.04286 0.04455 Eigenvalues --- 0.04648 0.04751 0.05359 0.05440 0.05886 Eigenvalues --- 0.06559 0.07244 0.07308 0.07350 0.07524 Eigenvalues --- 0.08188 0.08595 0.09024 0.09564 0.09714 Eigenvalues --- 0.11451 0.12365 0.13876 0.15935 0.16050 Eigenvalues --- 0.17275 0.18939 0.21857 0.24621 0.25035 Eigenvalues --- 0.25242 0.26981 0.27269 0.28236 0.29180 Eigenvalues --- 0.30707 0.32035 0.33465 0.33862 0.34000 Eigenvalues --- 0.34203 0.34277 0.34868 0.35181 0.35244 Eigenvalues --- 0.35395 0.38284 0.41108 0.42300 0.44984 Eigenvalues --- 0.52109 1.03916 1.04415 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-6.31917501D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.76641 0.49529 -0.16833 -0.05385 -0.03953 Iteration 1 RMS(Cart)= 0.00133896 RMS(Int)= 0.00000232 Iteration 2 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000202 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000202 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87345 0.00011 0.00001 0.00013 0.00014 2.87359 R2 2.62729 -0.00004 0.00003 0.00004 0.00006 2.62735 R3 2.26304 0.00005 -0.00001 0.00000 -0.00001 2.26303 R4 2.90888 -0.00002 -0.00004 -0.00022 -0.00026 2.90862 R5 2.07071 0.00002 -0.00015 0.00028 0.00013 2.07085 R6 2.94772 0.00002 -0.00046 -0.00033 -0.00079 2.94693 R7 2.87435 0.00004 0.00000 0.00008 0.00008 2.87443 R8 2.07124 -0.00003 -0.00001 -0.00006 -0.00007 2.07118 R9 2.94660 -0.00002 0.00000 -0.00012 -0.00012 2.94648 R10 4.12921 -0.00003 -0.00009 -0.00050 -0.00059 4.12862 R11 2.62717 -0.00004 0.00004 -0.00012 -0.00007 2.62710 R12 2.26299 0.00007 -0.00001 0.00005 0.00004 2.26303 R13 4.12162 0.00000 -0.00073 0.00004 -0.00069 4.12093 R14 4.12435 0.00000 0.00015 -0.00027 -0.00012 4.12424 R15 2.94216 -0.00005 0.00010 -0.00006 0.00004 2.94220 R16 2.93877 0.00011 -0.00009 0.00029 0.00021 2.93898 R17 2.07260 -0.00001 0.00005 -0.00008 -0.00003 2.07257 R18 2.06773 0.00000 -0.00006 0.00006 0.00000 2.06773 R19 2.93888 0.00009 -0.00007 0.00033 0.00026 2.93915 R20 2.06773 0.00002 -0.00006 0.00008 0.00002 2.06775 R21 2.07261 -0.00002 0.00008 -0.00012 -0.00004 2.07257 R22 2.85897 0.00001 0.00005 -0.00027 -0.00022 2.85876 R23 2.06503 -0.00005 0.00009 -0.00013 -0.00003 2.06500 R24 2.53104 -0.00009 -0.00003 -0.00009 -0.00011 2.53092 R25 2.05265 0.00001 -0.00002 0.00001 -0.00001 2.05265 R26 2.85918 -0.00001 0.00003 -0.00001 0.00003 2.85920 R27 2.05276 -0.00004 0.00000 -0.00006 -0.00006 2.05270 R28 2.06473 0.00005 -0.00011 0.00019 0.00008 2.06481 A1 1.91688 0.00001 -0.00007 0.00012 0.00003 1.91691 A2 2.24532 -0.00006 0.00001 -0.00010 -0.00009 2.24522 A3 2.12099 0.00005 0.00007 -0.00002 0.00005 2.12104 A4 1.82313 -0.00005 0.00008 -0.00017 -0.00009 1.82305 A5 1.88482 -0.00001 -0.00036 -0.00021 -0.00057 1.88425 A6 1.96259 0.00004 0.00060 -0.00011 0.00049 1.96307 A7 1.97244 0.00001 -0.00015 0.00006 -0.00009 1.97235 A8 1.91513 0.00003 0.00000 0.00033 0.00033 1.91546 A9 1.82238 0.00003 -0.00004 0.00018 0.00013 1.82252 A10 1.97140 -0.00006 -0.00011 -0.00018 -0.00028 1.97112 A11 1.91653 -0.00003 0.00006 -0.00032 -0.00027 1.91627 A12 2.40623 -0.00001 0.00004 -0.00016 -0.00013 2.40610 A13 1.88209 0.00008 -0.00007 0.00061 0.00054 1.88263 A14 1.96310 -0.00004 0.00004 -0.00018 -0.00014 1.96295 A15 1.70542 -0.00005 -0.00008 -0.00063 -0.00070 1.70472 A16 1.62458 0.00004 0.00023 0.00038 0.00061 1.62519 A17 1.91693 -0.00001 0.00000 -0.00004 -0.00005 1.91689 A18 2.24515 -0.00002 -0.00006 0.00002 -0.00004 2.24511 A19 2.12109 0.00003 0.00007 0.00002 0.00009 2.12119 A20 1.94510 0.00002 0.00002 -0.00006 -0.00005 1.94504 A21 1.91097 0.00003 0.00002 -0.00011 -0.00009 1.91088 A22 1.93654 -0.00001 0.00008 -0.00009 -0.00001 1.93652 A23 1.93471 -0.00001 -0.00015 0.00008 -0.00006 1.93464 A24 1.91102 -0.00002 -0.00005 0.00014 0.00009 1.91110 A25 1.90313 -0.00001 0.00006 -0.00005 0.00001 1.90314 A26 1.86675 0.00001 0.00004 0.00004 0.00008 1.86683 A27 1.91073 -0.00005 -0.00005 -0.00008 -0.00013 1.91060 A28 1.93449 0.00001 -0.00002 0.00006 0.00003 1.93453 A29 1.93685 0.00003 -0.00003 -0.00006 -0.00009 1.93676 A30 1.90212 0.00004 -0.00005 0.00045 0.00040 1.90252 A31 1.91214 -0.00002 0.00016 -0.00044 -0.00028 1.91186 A32 1.86679 -0.00001 -0.00001 0.00008 0.00007 1.86686 A33 1.85564 0.00005 0.00016 0.00004 0.00020 1.85584 A34 1.89154 -0.00006 0.00032 -0.00041 -0.00009 1.89145 A35 1.91360 0.00002 0.00006 -0.00027 -0.00021 1.91339 A36 1.60698 0.00005 0.00002 0.00055 0.00057 1.60755 A37 2.38568 -0.00005 0.00040 -0.00033 0.00007 2.38575 A38 1.63173 0.00002 0.00006 -0.00079 -0.00073 1.63099 A39 1.88620 0.00001 -0.00030 0.00038 0.00008 1.88628 A40 1.94585 -0.00001 -0.00017 0.00011 -0.00006 1.94579 A41 1.96688 -0.00001 -0.00005 0.00014 0.00009 1.96696 A42 1.99850 0.00004 -0.00010 0.00000 -0.00010 1.99840 A43 2.11907 -0.00004 0.00004 0.00006 0.00010 2.11916 A44 2.16561 0.00000 0.00007 -0.00006 0.00001 2.16562 A45 1.99841 -0.00002 0.00009 -0.00008 0.00001 1.99842 A46 2.16556 0.00003 -0.00009 0.00017 0.00008 2.16564 A47 2.11922 -0.00001 0.00001 -0.00010 -0.00009 2.11913 A48 1.85693 0.00002 -0.00006 0.00006 0.00000 1.85693 A49 1.88794 0.00001 0.00012 0.00042 0.00055 1.88849 A50 1.61388 -0.00001 -0.00006 -0.00064 -0.00070 1.61318 A51 2.38162 0.00000 0.00008 0.00044 0.00052 2.38214 A52 1.62875 0.00000 0.00014 0.00020 0.00034 1.62909 A53 1.88808 -0.00001 -0.00025 -0.00019 -0.00044 1.88764 A54 1.94569 0.00001 0.00024 0.00001 0.00026 1.94594 A55 1.96619 0.00001 -0.00006 0.00009 0.00003 1.96622 D1 -0.00687 0.00005 -0.00042 -0.00088 -0.00130 -0.00817 D2 2.09704 0.00003 -0.00072 -0.00101 -0.00173 2.09530 D3 -2.08256 0.00002 -0.00079 -0.00112 -0.00190 -2.08446 D4 3.13190 -0.00004 -0.00180 -0.00117 -0.00296 3.12894 D5 -1.04738 -0.00006 -0.00210 -0.00129 -0.00339 -1.05077 D6 1.05620 -0.00007 -0.00216 -0.00140 -0.00355 1.05265 D7 0.02122 -0.00002 0.00138 -0.00010 0.00127 0.02249 D8 -3.11779 0.00006 0.00264 0.00015 0.00279 -3.11499 D9 -0.00826 -0.00005 -0.00058 0.00143 0.00085 -0.00741 D10 2.03187 0.00003 -0.00074 0.00217 0.00143 2.03330 D11 -2.11675 0.00000 -0.00062 0.00170 0.00108 -2.11567 D12 -2.09195 0.00000 -0.00042 0.00242 0.00200 -2.08994 D13 -2.05264 -0.00001 -0.00012 0.00175 0.00163 -2.05101 D14 -0.01251 0.00007 -0.00028 0.00250 0.00222 -0.01030 D15 2.12206 0.00004 -0.00017 0.00203 0.00186 2.12392 D16 2.14686 0.00004 0.00003 0.00275 0.00279 2.14964 D17 2.09933 -0.00001 0.00017 0.00137 0.00154 2.10088 D18 -2.14372 0.00007 0.00001 0.00211 0.00213 -2.14160 D19 -0.00915 0.00004 0.00013 0.00165 0.00177 -0.00738 D20 0.01565 0.00004 0.00033 0.00237 0.00270 0.01835 D21 3.10300 -0.00003 0.00037 -0.00106 -0.00069 3.10231 D22 1.07897 -0.00003 0.00048 -0.00132 -0.00084 1.07813 D23 -1.07445 0.00000 0.00029 -0.00105 -0.00076 -1.07521 D24 1.08200 -0.00001 -0.00009 -0.00099 -0.00108 1.08092 D25 -0.94203 -0.00001 0.00002 -0.00126 -0.00123 -0.94326 D26 -3.09545 0.00002 -0.00017 -0.00098 -0.00115 -3.09660 D27 0.02112 0.00004 0.00141 -0.00157 -0.00016 0.02096 D28 -3.11478 -0.00004 -0.00084 -0.00166 -0.00250 -3.11728 D29 -2.07985 0.00006 0.00159 -0.00176 -0.00016 -2.08002 D30 1.06744 -0.00002 -0.00066 -0.00184 -0.00250 1.06493 D31 2.09830 -0.00001 0.00147 -0.00195 -0.00048 2.09782 D32 -1.03760 -0.00008 -0.00078 -0.00203 -0.00281 -1.04041 D33 2.53180 0.00002 0.00139 -0.00205 -0.00067 2.53113 D34 -0.60409 -0.00006 -0.00087 -0.00214 -0.00301 -0.60710 D35 -1.06993 0.00000 -0.00004 -0.00118 -0.00122 -1.07115 D36 0.95518 0.00000 -0.00030 -0.00116 -0.00146 0.95372 D37 -3.09119 0.00001 -0.00004 -0.00109 -0.00113 -3.09232 D38 -1.06609 0.00001 -0.00030 -0.00107 -0.00137 -1.06745 D39 -0.02692 -0.00001 -0.00177 0.00109 -0.00069 -0.02760 D40 3.10946 0.00006 0.00029 0.00117 0.00146 3.11091 D41 -0.00597 -0.00001 -0.00009 0.00134 0.00125 -0.00472 D42 2.09282 0.00002 -0.00019 0.00188 0.00168 2.09450 D43 -2.11874 0.00003 -0.00024 0.00198 0.00174 -2.11700 D44 2.10536 -0.00002 -0.00009 0.00138 0.00129 2.10665 D45 -2.07903 0.00001 -0.00019 0.00192 0.00172 -2.07731 D46 -0.00741 0.00002 -0.00024 0.00201 0.00178 -0.00563 D47 -2.10631 -0.00002 -0.00008 0.00142 0.00134 -2.10497 D48 -0.00752 0.00001 -0.00019 0.00196 0.00177 -0.00575 D49 2.06411 0.00002 -0.00023 0.00206 0.00183 2.06594 D50 1.07563 0.00001 -0.00007 -0.00059 -0.00066 1.07497 D51 1.51256 -0.00002 -0.00012 -0.00097 -0.00109 1.51147 D52 -0.94939 0.00000 -0.00006 -0.00102 -0.00108 -0.95047 D53 -3.12047 -0.00002 0.00002 -0.00101 -0.00098 -3.12145 D54 -1.05110 0.00002 -0.00015 -0.00049 -0.00064 -1.05174 D55 -0.61416 -0.00001 -0.00020 -0.00087 -0.00107 -0.61523 D56 -3.07612 0.00000 -0.00014 -0.00092 -0.00106 -3.07717 D57 1.03599 -0.00001 -0.00005 -0.00091 -0.00096 1.03502 D58 -3.08806 0.00002 -0.00020 -0.00059 -0.00079 -3.08885 D59 -2.65112 -0.00001 -0.00026 -0.00097 -0.00122 -2.65235 D60 1.17011 0.00001 -0.00019 -0.00102 -0.00121 1.16890 D61 -1.00097 -0.00001 -0.00011 -0.00100 -0.00112 -1.00209 D62 -1.06973 0.00003 0.00004 -0.00065 -0.00061 -1.07034 D63 -1.50393 0.00002 0.00001 -0.00103 -0.00102 -1.50494 D64 0.95789 -0.00001 0.00034 -0.00092 -0.00058 0.95732 D65 3.12864 -0.00002 -0.00004 -0.00041 -0.00045 3.12819 D66 3.09501 0.00003 0.00012 -0.00095 -0.00082 3.09419 D67 2.66081 0.00001 0.00010 -0.00133 -0.00123 2.65959 D68 -1.16055 -0.00002 0.00043 -0.00122 -0.00079 -1.16134 D69 1.01020 -0.00003 0.00004 -0.00070 -0.00066 1.00953 D70 1.05795 0.00002 0.00007 -0.00105 -0.00098 1.05697 D71 0.62375 0.00001 0.00005 -0.00143 -0.00139 0.62236 D72 3.08557 -0.00002 0.00038 -0.00132 -0.00094 3.08462 D73 -1.02687 -0.00003 -0.00001 -0.00081 -0.00082 -1.02769 D74 0.99809 0.00001 -0.00023 0.00008 -0.00015 0.99794 D75 -2.14597 0.00000 -0.00068 -0.00028 -0.00095 -2.14692 D76 0.97805 0.00004 -0.00046 0.00119 0.00073 0.97879 D77 -2.16601 0.00002 -0.00091 0.00084 -0.00007 -2.16607 D78 -1.00601 -0.00001 -0.00043 0.00005 -0.00038 -1.00639 D79 2.13311 -0.00003 -0.00087 -0.00031 -0.00118 2.13193 D80 3.11907 0.00000 0.00004 -0.00046 -0.00042 3.11865 D81 -0.02499 -0.00002 -0.00040 -0.00082 -0.00122 -0.02621 D82 -0.00203 -0.00002 0.00021 0.00015 0.00036 -0.00166 D83 3.14038 -0.00003 -0.00032 -0.00069 -0.00101 3.13937 D84 -3.14108 -0.00001 0.00067 0.00052 0.00119 -3.13989 D85 0.00133 -0.00001 0.00014 -0.00032 -0.00018 0.00114 D86 -0.99791 -0.00002 0.00017 0.00002 0.00019 -0.99772 D87 -0.98787 0.00004 0.00038 0.00116 0.00155 -0.98632 D88 1.00682 0.00001 0.00003 0.00021 0.00024 1.00707 D89 -3.11758 0.00002 0.00012 0.00015 0.00028 -3.11730 D90 2.14290 -0.00001 0.00068 0.00083 0.00152 2.14441 D91 2.15293 0.00005 0.00090 0.00198 0.00288 2.15581 D92 -2.13556 0.00001 0.00055 0.00102 0.00157 -2.13398 D93 0.02322 0.00002 0.00064 0.00097 0.00161 0.02483 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.008874 0.001800 NO RMS Displacement 0.001339 0.001200 NO Predicted change in Energy=-1.544834D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.478153 1.181677 -0.195816 2 6 0 -0.124395 0.792728 -0.768881 3 6 0 -0.152492 -0.745626 -0.810501 4 6 0 -1.516472 -1.115000 -0.247634 5 8 0 -2.226881 0.039017 0.062572 6 1 0 -0.035012 1.246515 -1.762342 7 1 0 -0.089033 -1.146605 -1.828562 8 8 0 -1.980070 -2.203978 -0.065118 9 8 0 -1.907136 2.276251 0.032207 10 6 0 2.332548 -0.800491 -0.609678 11 6 0 2.359422 0.755379 -0.558495 12 6 0 1.061005 1.274144 0.122714 13 6 0 0.941856 0.607109 1.475267 14 6 0 0.921637 -0.731425 1.434559 15 6 0 1.019575 -1.318426 0.043486 16 1 0 3.225506 1.111342 0.007609 17 1 0 2.439589 1.179906 -1.566576 18 1 0 2.393425 -1.160017 -1.644043 19 1 0 3.188317 -1.222553 -0.074149 20 1 0 0.882385 1.189199 2.390414 21 1 0 0.842761 -1.365997 2.312638 22 1 0 0.975947 -2.410205 0.043334 23 1 0 1.051710 2.364892 0.188184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520640 0.000000 3 C 2.418617 1.539174 0.000000 4 C 2.297581 2.418472 1.521085 0.000000 5 O 1.390335 2.383242 2.383486 1.390202 0.000000 6 H 2.130930 1.095845 2.210979 3.172667 3.097201 7 H 3.164872 2.210246 1.096021 2.130239 3.090709 8 O 3.425151 3.594310 2.454064 1.197542 2.260143 9 O 1.197545 2.453722 3.594534 3.425130 2.260172 10 C 4.315288 2.932620 2.493745 3.878781 4.684557 11 C 3.878175 2.492991 2.937045 4.314801 4.683276 12 C 2.560729 1.559448 2.534352 3.533915 3.512741 13 C 2.996513 2.491495 2.872669 3.460842 3.515584 14 C 3.475208 2.876174 2.488825 2.986851 3.519814 15 C 3.542093 2.534873 1.559210 2.560795 3.518876 16 H 4.708581 3.453446 3.940622 5.244817 5.557105 17 H 4.150625 2.712976 3.316355 4.759897 5.072641 18 H 4.750790 3.304321 2.710758 4.152022 5.069264 19 H 5.250816 3.939298 3.454082 4.709215 5.561890 20 H 3.501540 3.339453 3.880770 4.245368 4.050839 21 H 4.262584 3.884745 3.336073 3.490554 4.057038 22 H 4.356767 3.482704 2.184773 2.823893 4.032017 23 H 2.819159 2.184238 3.481781 4.346855 4.021770 6 7 8 9 10 6 H 0.000000 7 H 2.394645 0.000000 8 O 4.309260 2.793527 0.000000 9 O 2.790271 4.299291 4.481879 0.000000 10 C 3.335297 2.733043 4.567822 5.277620 0.000000 11 C 2.724660 3.350455 5.275643 4.567877 1.556944 12 C 2.180701 3.315132 4.623933 3.134051 2.541128 13 C 3.441689 3.879889 4.337356 3.603501 2.874432 14 C 3.879124 3.441190 3.582924 4.360581 2.484823 15 C 3.309394 2.182453 3.129516 4.635458 1.555242 16 H 3.712408 4.410898 6.172087 5.263234 2.198527 17 H 2.483226 3.446044 5.765278 4.759422 2.202063 18 H 3.420920 2.489343 4.765535 5.754353 1.096756 19 H 4.397288 3.718166 5.260751 6.181957 1.094198 20 H 4.253268 4.919288 5.073159 3.811070 3.881030 21 H 4.919468 4.250401 3.784747 5.101791 3.328542 22 H 4.201679 2.496971 2.965186 5.502287 2.204081 23 H 2.497255 4.207039 5.489119 2.964280 3.506677 11 12 13 14 15 11 C 0.000000 12 C 1.555330 0.000000 13 C 2.483479 1.512789 0.000000 14 C 2.872295 2.400556 1.339306 0.000000 15 C 2.541307 2.594111 2.400776 1.513025 0.000000 16 H 1.094205 2.173665 2.761037 3.277162 3.281949 17 H 1.096757 2.182448 3.438620 3.868356 3.293995 18 H 2.201888 3.289668 3.867800 3.439134 2.181814 19 H 2.198608 3.285987 3.285566 2.766811 2.174045 20 H 3.326546 2.276309 1.086213 2.145693 3.437306 21 H 3.878647 3.437112 2.145730 1.086244 2.276527 22 H 3.506726 3.686186 3.340027 2.180999 1.092651 23 H 2.204126 1.092751 2.181388 3.340292 3.686299 16 17 18 19 20 16 H 0.000000 17 H 1.760802 0.000000 18 H 2.929058 2.341659 0.000000 19 H 2.335623 2.925703 1.760775 0.000000 20 H 3.342759 4.252381 4.907026 4.148246 0.000000 21 H 4.138580 4.907116 4.254681 3.349472 2.556686 22 H 4.178886 4.197971 2.533665 2.513743 4.298052 23 H 2.515827 2.531716 4.193118 4.183739 2.502148 21 22 23 21 H 0.000000 22 H 2.501569 0.000000 23 H 4.298430 4.777895 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.484288 1.146795 -0.179886 2 6 0 -0.129047 0.772944 -0.759457 3 6 0 -0.125833 -0.766208 -0.767022 4 6 0 -1.475751 -1.150770 -0.180907 5 8 0 -2.206442 -0.004897 0.111884 6 1 0 -0.059765 1.206344 -1.763569 7 1 0 -0.065089 -1.188260 -1.776697 8 8 0 -1.914778 -2.244668 0.030634 9 8 0 -1.933290 2.237173 0.028889 10 6 0 2.361831 -0.765910 -0.592971 11 6 0 2.357135 0.790937 -0.576215 12 6 0 1.055706 1.298070 0.107999 13 6 0 0.964939 0.658865 1.476103 14 6 0 0.971914 -0.680377 1.464980 15 6 0 1.066946 -1.295925 0.086098 16 1 0 3.221739 1.176943 -0.027815 17 1 0 2.417651 1.194578 -1.594198 18 1 0 2.418962 -1.146941 -1.619824 19 1 0 3.231853 -1.158463 -0.057964 20 1 0 0.903334 1.259747 2.378880 21 1 0 0.915623 -1.296821 2.357590 22 1 0 1.045863 -2.388103 0.110371 23 1 0 1.024605 2.389584 0.149641 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2841405 0.8929807 0.6621663 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 830.1522419399 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=274985880. SCF Done: E(RB3LYP) = -612.758287980 A.U. after 8 cycles Convg = 0.6444D-08 -V/T = 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000149405 -0.000093942 0.000070965 2 6 0.000047318 -0.000000829 -0.000015215 3 6 -0.000070972 -0.000122520 -0.000153803 4 6 -0.000028907 0.000050490 0.000021782 5 8 0.000096664 0.000024334 0.000020718 6 1 -0.000102401 -0.000043638 -0.000011624 7 1 0.000071082 0.000053807 0.000024427 8 8 -0.000008167 -0.000033584 -0.000006891 9 8 0.000010616 0.000056320 0.000029416 10 6 0.000060007 0.000093302 -0.000024093 11 6 0.000096576 -0.000095107 0.000009822 12 6 0.000148376 0.000239173 -0.000136233 13 6 -0.000092277 -0.000098040 0.000007448 14 6 -0.000009362 0.000023529 0.000028594 15 6 -0.000068526 -0.000037359 0.000083340 16 1 0.000005861 0.000012350 -0.000021691 17 1 -0.000033912 0.000012086 0.000002637 18 1 -0.000012542 -0.000006242 -0.000001275 19 1 -0.000010513 -0.000010334 -0.000004962 20 1 -0.000002004 0.000019782 -0.000003810 21 1 0.000045737 -0.000001964 -0.000021268 22 1 -0.000024926 -0.000005722 0.000020702 23 1 0.000031675 -0.000035892 0.000081014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000239173 RMS 0.000065955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000093750 RMS 0.000022905 Search for a local minimum. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 DE= -1.76D-06 DEPred=-1.54D-06 R= 1.14D+00 SS= 1.41D+00 RLast= 1.47D-02 DXNew= 1.6360D+00 4.4241D-02 Trust test= 1.14D+00 RLast= 1.47D-02 DXMaxT set to 9.73D-01 ITU= 1 1 1 1 0 1 1 1 0 -1 0 -1 0 1 1 1 0 Eigenvalues --- 0.00258 0.00621 0.00911 0.01757 0.01937 Eigenvalues --- 0.02109 0.02352 0.02601 0.02916 0.03230 Eigenvalues --- 0.03463 0.03801 0.04074 0.04337 0.04451 Eigenvalues --- 0.04750 0.04879 0.05270 0.05565 0.06086 Eigenvalues --- 0.07050 0.07302 0.07338 0.07484 0.07699 Eigenvalues --- 0.08015 0.08807 0.09122 0.09448 0.09572 Eigenvalues --- 0.11462 0.12397 0.13895 0.15962 0.16056 Eigenvalues --- 0.17327 0.18564 0.21857 0.24616 0.25030 Eigenvalues --- 0.25247 0.27004 0.27224 0.28215 0.29256 Eigenvalues --- 0.30439 0.32049 0.33796 0.33843 0.34002 Eigenvalues --- 0.34198 0.34271 0.34772 0.35137 0.35191 Eigenvalues --- 0.35279 0.38324 0.41504 0.42583 0.45079 Eigenvalues --- 0.52236 1.03975 1.04297 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.93596924D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.77797 -0.60915 -0.28994 0.10050 0.02062 Iteration 1 RMS(Cart)= 0.00213069 RMS(Int)= 0.00000247 Iteration 2 RMS(Cart)= 0.00000291 RMS(Int)= 0.00000106 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000106 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87359 0.00009 0.00003 0.00023 0.00026 2.87385 R2 2.62735 -0.00005 0.00011 -0.00014 -0.00003 2.62733 R3 2.26303 0.00005 -0.00001 0.00003 0.00002 2.26305 R4 2.90862 0.00003 -0.00032 0.00008 -0.00024 2.90838 R5 2.07085 -0.00002 0.00015 -0.00004 0.00011 2.07095 R6 2.94693 0.00007 -0.00029 0.00040 0.00011 2.94704 R7 2.87443 0.00000 0.00004 -0.00008 -0.00004 2.87439 R8 2.07118 -0.00003 -0.00005 -0.00005 -0.00009 2.07109 R9 2.94648 0.00001 -0.00006 0.00019 0.00013 2.94661 R10 4.12862 0.00000 -0.00050 0.00052 0.00003 4.12865 R11 2.62710 -0.00001 -0.00006 -0.00006 -0.00012 2.62699 R12 2.26303 0.00003 0.00004 0.00001 0.00004 2.26307 R13 4.12093 0.00004 -0.00035 0.00134 0.00099 4.12191 R14 4.12424 0.00000 -0.00015 -0.00028 -0.00043 4.12381 R15 2.94220 -0.00002 0.00003 -0.00003 0.00000 2.94219 R16 2.93898 0.00008 0.00018 0.00007 0.00025 2.93923 R17 2.07257 0.00000 -0.00004 0.00001 -0.00003 2.07254 R18 2.06773 0.00000 0.00002 -0.00002 0.00000 2.06773 R19 2.93915 0.00005 0.00021 0.00006 0.00027 2.93942 R20 2.06775 0.00000 0.00003 -0.00004 -0.00001 2.06774 R21 2.07257 -0.00001 -0.00005 0.00001 -0.00004 2.07253 R22 2.85876 0.00005 -0.00028 0.00001 -0.00027 2.85849 R23 2.06500 -0.00003 -0.00004 -0.00002 -0.00007 2.06493 R24 2.53092 -0.00001 -0.00018 0.00021 0.00003 2.53095 R25 2.05265 0.00001 -0.00001 0.00003 0.00002 2.05266 R26 2.85920 0.00000 0.00002 -0.00009 -0.00007 2.85913 R27 2.05270 -0.00002 -0.00005 0.00000 -0.00004 2.05266 R28 2.06481 0.00001 0.00011 -0.00008 0.00003 2.06484 A1 1.91691 -0.00001 0.00001 -0.00007 -0.00007 1.91684 A2 2.24522 -0.00002 -0.00003 0.00002 -0.00002 2.24521 A3 2.12104 0.00004 0.00003 0.00005 0.00008 2.12112 A4 1.82305 -0.00002 -0.00004 -0.00002 -0.00007 1.82298 A5 1.88425 0.00001 -0.00026 -0.00032 -0.00058 1.88367 A6 1.96307 0.00001 0.00018 -0.00027 -0.00009 1.96299 A7 1.97235 0.00000 0.00003 -0.00018 -0.00015 1.97221 A8 1.91546 0.00001 0.00025 0.00000 0.00025 1.91571 A9 1.82252 0.00000 0.00015 -0.00002 0.00013 1.82264 A10 1.97112 -0.00003 -0.00016 0.00019 0.00004 1.97116 A11 1.91627 -0.00001 -0.00024 0.00009 -0.00015 1.91612 A12 2.40610 -0.00001 -0.00011 -0.00007 -0.00018 2.40592 A13 1.88263 0.00004 0.00037 0.00031 0.00068 1.88331 A14 1.96295 -0.00002 -0.00007 -0.00026 -0.00033 1.96262 A15 1.70472 -0.00001 -0.00066 -0.00037 -0.00103 1.70369 A16 1.62519 0.00002 0.00049 0.00003 0.00052 1.62571 A17 1.91689 0.00000 -0.00008 0.00006 -0.00001 1.91687 A18 2.24511 -0.00001 -0.00001 -0.00007 -0.00008 2.24503 A19 2.12119 0.00002 0.00008 0.00001 0.00009 2.12128 A20 1.94504 0.00004 -0.00004 0.00009 0.00005 1.94509 A21 1.91088 0.00003 -0.00011 0.00008 -0.00004 1.91084 A22 1.93652 0.00000 -0.00003 0.00011 0.00008 1.93661 A23 1.93464 0.00000 -0.00007 0.00011 0.00004 1.93469 A24 1.91110 -0.00002 0.00011 -0.00004 0.00008 1.91118 A25 1.90314 -0.00001 0.00004 -0.00029 -0.00024 1.90290 A26 1.86683 0.00001 0.00007 0.00001 0.00007 1.86690 A27 1.91060 -0.00002 -0.00009 0.00011 0.00001 1.91061 A28 1.93453 0.00001 0.00000 0.00014 0.00015 1.93467 A29 1.93676 0.00002 -0.00009 0.00008 -0.00001 1.93675 A30 1.90252 0.00001 0.00034 -0.00013 0.00022 1.90273 A31 1.91186 -0.00002 -0.00022 -0.00025 -0.00047 1.91139 A32 1.86686 0.00000 0.00007 0.00003 0.00010 1.86696 A33 1.85584 0.00002 0.00004 -0.00001 0.00004 1.85588 A34 1.89145 -0.00005 -0.00012 -0.00041 -0.00054 1.89091 A35 1.91339 0.00003 -0.00036 0.00027 -0.00009 1.91330 A36 1.60755 0.00003 0.00043 0.00066 0.00109 1.60864 A37 2.38575 -0.00006 0.00001 -0.00071 -0.00071 2.38504 A38 1.63099 0.00004 -0.00088 0.00007 -0.00080 1.63019 A39 1.88628 0.00000 0.00020 0.00014 0.00035 1.88663 A40 1.94579 0.00001 0.00002 0.00010 0.00012 1.94592 A41 1.96696 -0.00001 0.00021 -0.00011 0.00010 1.96707 A42 1.99840 0.00002 -0.00010 0.00012 0.00003 1.99843 A43 2.11916 -0.00003 0.00013 -0.00009 0.00004 2.11920 A44 2.16562 0.00001 -0.00004 -0.00003 -0.00006 2.16556 A45 1.99842 0.00000 0.00005 0.00001 0.00006 1.99848 A46 2.16564 0.00002 0.00005 0.00008 0.00012 2.16576 A47 2.11913 -0.00001 -0.00009 -0.00009 -0.00018 2.11894 A48 1.85693 0.00001 -0.00004 -0.00010 -0.00015 1.85678 A49 1.88849 0.00001 0.00053 0.00014 0.00068 1.88917 A50 1.61318 0.00000 -0.00071 -0.00040 -0.00112 1.61207 A51 2.38214 0.00000 0.00053 0.00021 0.00074 2.38288 A52 1.62909 0.00000 0.00028 0.00044 0.00072 1.62981 A53 1.88764 -0.00001 -0.00035 -0.00018 -0.00053 1.88711 A54 1.94594 0.00001 0.00021 -0.00015 0.00006 1.94601 A55 1.96622 0.00001 0.00002 0.00000 0.00003 1.96624 D1 -0.00817 0.00000 -0.00150 -0.00066 -0.00216 -0.01033 D2 2.09530 0.00000 -0.00162 -0.00103 -0.00265 2.09265 D3 -2.08446 0.00000 -0.00187 -0.00050 -0.00237 -2.08683 D4 3.12894 -0.00001 -0.00165 -0.00078 -0.00244 3.12650 D5 -1.05077 -0.00002 -0.00177 -0.00115 -0.00293 -1.05370 D6 1.05265 -0.00001 -0.00202 -0.00063 -0.00265 1.05000 D7 0.02249 -0.00001 0.00109 -0.00048 0.00062 0.02311 D8 -3.11499 0.00000 0.00123 -0.00036 0.00087 -3.11412 D9 -0.00741 0.00000 0.00130 0.00142 0.00272 -0.00469 D10 2.03330 0.00004 0.00176 0.00187 0.00363 2.03693 D11 -2.11567 0.00003 0.00143 0.00169 0.00312 -2.11255 D12 -2.08994 0.00002 0.00233 0.00216 0.00449 -2.08545 D13 -2.05101 0.00000 0.00163 0.00190 0.00353 -2.04748 D14 -0.01030 0.00004 0.00209 0.00235 0.00444 -0.00586 D15 2.12392 0.00003 0.00175 0.00217 0.00393 2.12785 D16 2.14964 0.00002 0.00266 0.00264 0.00530 2.15495 D17 2.10088 0.00000 0.00162 0.00109 0.00271 2.10358 D18 -2.14160 0.00004 0.00208 0.00154 0.00362 -2.13798 D19 -0.00738 0.00003 0.00174 0.00136 0.00310 -0.00428 D20 0.01835 0.00002 0.00265 0.00183 0.00448 0.02283 D21 3.10231 -0.00004 -0.00080 -0.00115 -0.00195 3.10035 D22 1.07813 -0.00003 -0.00100 -0.00111 -0.00211 1.07602 D23 -1.07521 0.00000 -0.00095 -0.00088 -0.00183 -1.07704 D24 1.08092 -0.00002 -0.00101 -0.00096 -0.00197 1.07894 D25 -0.94326 -0.00001 -0.00121 -0.00092 -0.00213 -0.94539 D26 -3.09660 0.00002 -0.00116 -0.00069 -0.00185 -3.09845 D27 0.02096 -0.00001 -0.00075 -0.00178 -0.00253 0.01842 D28 -3.11728 0.00000 -0.00126 -0.00148 -0.00274 -3.12002 D29 -2.08002 0.00000 -0.00083 -0.00214 -0.00297 -2.08299 D30 1.06493 0.00001 -0.00134 -0.00184 -0.00318 1.06175 D31 2.09782 -0.00003 -0.00098 -0.00182 -0.00280 2.09502 D32 -1.04041 -0.00002 -0.00150 -0.00152 -0.00301 -1.04342 D33 2.53113 -0.00002 -0.00119 -0.00211 -0.00330 2.52783 D34 -0.60710 -0.00001 -0.00171 -0.00180 -0.00351 -0.61061 D35 -1.07115 0.00001 -0.00126 -0.00076 -0.00203 -1.07317 D36 0.95372 0.00000 -0.00143 -0.00096 -0.00239 0.95133 D37 -3.09232 0.00002 -0.00126 -0.00063 -0.00189 -3.09421 D38 -1.06745 0.00001 -0.00142 -0.00083 -0.00225 -1.06970 D39 -0.02760 0.00001 -0.00019 0.00145 0.00126 -0.02634 D40 3.11091 0.00000 0.00028 0.00117 0.00145 3.11236 D41 -0.00472 0.00000 0.00133 0.00111 0.00244 -0.00227 D42 2.09450 0.00000 0.00170 0.00112 0.00282 2.09732 D43 -2.11700 0.00002 0.00172 0.00130 0.00302 -2.11398 D44 2.10665 -0.00001 0.00138 0.00119 0.00257 2.10923 D45 -2.07731 0.00000 0.00175 0.00120 0.00294 -2.07437 D46 -0.00563 0.00001 0.00177 0.00138 0.00315 -0.00248 D47 -2.10497 0.00000 0.00140 0.00135 0.00275 -2.10222 D48 -0.00575 0.00000 0.00176 0.00135 0.00312 -0.00263 D49 2.06594 0.00002 0.00179 0.00153 0.00332 2.06926 D50 1.07497 0.00001 -0.00059 -0.00069 -0.00128 1.07369 D51 1.51147 -0.00001 -0.00098 -0.00078 -0.00177 1.50970 D52 -0.95047 0.00000 -0.00102 -0.00071 -0.00173 -0.95220 D53 -3.12145 -0.00001 -0.00095 -0.00048 -0.00143 -3.12289 D54 -1.05174 0.00000 -0.00056 -0.00085 -0.00141 -1.05315 D55 -0.61523 -0.00001 -0.00095 -0.00095 -0.00190 -0.61713 D56 -3.07717 0.00000 -0.00099 -0.00088 -0.00186 -3.07904 D57 1.03502 -0.00001 -0.00092 -0.00065 -0.00156 1.03346 D58 -3.08885 0.00002 -0.00073 -0.00068 -0.00140 -3.09026 D59 -2.65235 0.00000 -0.00112 -0.00077 -0.00189 -2.65424 D60 1.16890 0.00001 -0.00115 -0.00070 -0.00186 1.16704 D61 -1.00209 0.00000 -0.00108 -0.00047 -0.00156 -1.00365 D62 -1.07034 0.00003 -0.00070 -0.00056 -0.00126 -1.07160 D63 -1.50494 0.00003 -0.00107 -0.00059 -0.00166 -1.50660 D64 0.95732 -0.00002 -0.00072 -0.00097 -0.00169 0.95562 D65 3.12819 -0.00003 -0.00030 -0.00094 -0.00124 3.12695 D66 3.09419 0.00002 -0.00086 -0.00072 -0.00158 3.09261 D67 2.65959 0.00002 -0.00123 -0.00075 -0.00198 2.65760 D68 -1.16134 -0.00003 -0.00088 -0.00114 -0.00202 -1.16336 D69 1.00953 -0.00003 -0.00046 -0.00110 -0.00156 1.00797 D70 1.05697 0.00003 -0.00101 -0.00055 -0.00156 1.05541 D71 0.62236 0.00003 -0.00138 -0.00058 -0.00196 0.62041 D72 3.08462 -0.00002 -0.00103 -0.00096 -0.00199 3.08263 D73 -1.02769 -0.00003 -0.00061 -0.00093 -0.00154 -1.02923 D74 0.99794 0.00001 -0.00018 -0.00002 -0.00020 0.99774 D75 -2.14692 0.00000 -0.00076 0.00010 -0.00066 -2.14758 D76 0.97879 0.00002 0.00072 0.00083 0.00155 0.98033 D77 -2.16607 0.00001 0.00015 0.00095 0.00109 -2.16498 D78 -1.00639 0.00001 -0.00027 0.00012 -0.00015 -1.00654 D79 2.13193 0.00000 -0.00085 0.00024 -0.00060 2.13133 D80 3.11865 0.00001 -0.00058 -0.00004 -0.00062 3.11803 D81 -0.02621 -0.00001 -0.00116 0.00008 -0.00108 -0.02729 D82 -0.00166 -0.00002 0.00038 0.00032 0.00070 -0.00096 D83 3.13937 -0.00003 -0.00079 -0.00021 -0.00100 3.13837 D84 -3.13989 -0.00001 0.00098 0.00020 0.00117 -3.13872 D85 0.00114 -0.00001 -0.00019 -0.00034 -0.00053 0.00061 D86 -0.99772 -0.00001 0.00009 -0.00003 0.00007 -0.99765 D87 -0.98632 0.00001 0.00135 0.00057 0.00192 -0.98441 D88 1.00707 -0.00001 0.00014 -0.00017 -0.00003 1.00704 D89 -3.11730 0.00000 0.00018 -0.00050 -0.00032 -3.11762 D90 2.14441 -0.00001 0.00123 0.00049 0.00172 2.14613 D91 2.15581 0.00002 0.00248 0.00108 0.00357 2.15938 D92 -2.13398 0.00000 0.00127 0.00035 0.00162 -2.13236 D93 0.02483 0.00001 0.00131 0.00002 0.00133 0.02616 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.013501 0.001800 NO RMS Displacement 0.002131 0.001200 NO Predicted change in Energy=-9.687700D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.478069 1.180779 -0.192945 2 6 0 -0.124766 0.793090 -0.768301 3 6 0 -0.152189 -0.745112 -0.811362 4 6 0 -1.516718 -1.115729 -0.250703 5 8 0 -2.226827 0.037536 0.062694 6 1 0 -0.037771 1.247768 -1.761627 7 1 0 -0.086285 -1.145173 -1.829577 8 8 0 -1.980907 -2.205155 -0.072262 9 8 0 -1.906448 2.274807 0.038848 10 6 0 2.332658 -0.801207 -0.608192 11 6 0 2.359386 0.754751 -0.559730 12 6 0 1.061562 1.274595 0.122114 13 6 0 0.942331 0.608393 1.474909 14 6 0 0.920888 -0.730158 1.434899 15 6 0 1.018728 -1.318046 0.044235 16 1 0 3.226222 1.111959 0.004429 17 1 0 2.437764 1.177538 -1.568658 18 1 0 2.395034 -1.162644 -1.641784 19 1 0 3.187565 -1.222322 -0.070549 20 1 0 0.884146 1.190947 2.389855 21 1 0 0.842669 -1.364318 2.313307 22 1 0 0.974404 -2.409813 0.044706 23 1 0 1.052660 2.365352 0.186884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520778 0.000000 3 C 2.418564 1.539049 0.000000 4 C 2.297559 2.418476 1.521064 0.000000 5 O 1.390321 2.383291 2.383409 1.390141 0.000000 6 H 2.130660 1.095900 2.210806 3.171166 3.095929 7 H 3.166335 2.210125 1.095972 2.130693 3.092153 8 O 3.425194 3.594329 2.454018 1.197565 2.260167 9 O 1.197554 2.453848 3.594467 3.425122 2.260220 10 C 4.315360 2.933658 2.493770 3.878713 4.684280 11 C 3.878414 2.493188 2.936140 4.314902 4.683499 12 C 2.560818 1.559507 2.534519 3.535558 3.513880 13 C 2.994612 2.490944 2.873497 3.463705 3.516219 14 C 3.472254 2.875372 2.489459 2.988618 3.518580 15 C 3.540392 2.534697 1.559278 2.560549 3.517325 16 H 4.708932 3.453680 3.940544 5.246252 5.558194 17 H 4.150463 2.711998 3.313297 4.757521 5.071422 18 H 4.753072 3.307153 2.711508 4.152001 5.070235 19 H 5.249573 3.939579 3.454054 4.708938 5.560633 20 H 3.500146 3.339183 3.882023 4.249405 4.052677 21 H 4.259653 3.884153 3.337172 3.493229 4.056139 22 H 4.354705 3.482491 2.184787 2.822696 4.029606 23 H 2.819942 2.184198 3.481830 4.348691 4.023579 6 7 8 9 10 6 H 0.000000 7 H 2.394397 0.000000 8 O 4.307251 2.793082 0.000000 9 O 2.790784 4.301194 4.481958 0.000000 10 C 3.338808 2.731553 4.567836 5.277361 0.000000 11 C 2.726533 3.347168 5.276060 4.567955 1.556942 12 C 2.181223 3.313900 4.626344 3.133120 2.541257 13 C 3.441594 3.879778 4.342247 3.599271 2.873898 14 C 3.879303 3.441430 3.587138 4.355755 2.484424 15 C 3.310699 2.182226 3.130231 4.633064 1.555376 16 H 3.713629 4.408053 6.174408 5.262861 2.198628 17 H 2.484037 3.440042 5.762505 4.760279 2.202038 18 H 3.426804 2.488477 4.764355 5.757026 1.096740 19 H 4.400441 3.717288 5.261090 6.179875 1.094196 20 H 4.252994 4.919634 5.079769 3.806495 3.880096 21 H 4.919680 4.251408 3.790848 5.096474 3.327509 22 H 4.203003 2.497462 2.964697 5.499547 2.204256 23 H 2.496944 4.205603 5.491741 2.964192 3.506799 11 12 13 14 15 11 C 0.000000 12 C 1.555473 0.000000 13 C 2.483792 1.512645 0.000000 14 C 2.872765 2.400464 1.339320 0.000000 15 C 2.541383 2.594165 2.400799 1.512988 0.000000 16 H 1.094201 2.173948 2.762616 3.279360 3.283220 17 H 1.096735 2.182215 3.438538 3.868019 3.292875 18 H 2.201935 3.290839 3.867906 3.438914 2.181977 19 H 2.198636 3.285058 3.283449 2.765217 2.173981 20 H 3.326657 2.276208 1.086223 2.145678 3.437309 21 H 3.878817 3.437020 2.145794 1.086222 2.276362 22 H 3.506848 3.686252 3.340071 2.180995 1.092666 23 H 2.204314 1.092715 2.181304 3.340223 3.686316 16 17 18 19 20 16 H 0.000000 17 H 1.760843 0.000000 18 H 2.928261 2.341714 0.000000 19 H 2.335805 2.926749 1.760808 0.000000 20 H 3.343922 4.252497 4.906759 4.145262 0.000000 21 H 4.140554 4.906629 4.253616 3.346859 2.556748 22 H 4.180333 4.196838 2.533351 2.514259 4.298063 23 H 2.515682 2.532063 4.194372 4.182763 2.502140 21 22 23 21 H 0.000000 22 H 2.501392 0.000000 23 H 4.298396 4.777922 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.482653 1.147592 -0.180174 2 6 0 -0.128436 0.771527 -0.761068 3 6 0 -0.126544 -0.767514 -0.765655 4 6 0 -1.477464 -1.149961 -0.180519 5 8 0 -2.206315 -0.002977 0.112224 6 1 0 -0.061068 1.202793 -1.766289 7 1 0 -0.063986 -1.191589 -1.774319 8 8 0 -1.918508 -2.243241 0.030144 9 8 0 -1.929584 2.238703 0.029266 10 6 0 2.360986 -0.771084 -0.589386 11 6 0 2.358114 0.785826 -0.579832 12 6 0 1.057963 1.297703 0.103603 13 6 0 0.966371 0.663393 1.473771 14 6 0 0.970410 -0.675905 1.467214 15 6 0 1.064482 -1.296420 0.090536 16 1 0 3.223957 1.173509 -0.034584 17 1 0 2.417315 1.184662 -1.599759 18 1 0 2.419102 -1.157007 -1.614337 19 1 0 3.229682 -1.162231 -0.051206 20 1 0 0.906874 1.267434 2.374589 21 1 0 0.914041 -1.289272 2.361910 22 1 0 1.041309 -2.388481 0.118586 23 1 0 1.028652 2.389370 0.141400 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2841230 0.8929908 0.6621654 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 830.1504961088 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=274985880. SCF Done: E(RB3LYP) = -612.758289352 A.U. after 8 cycles Convg = 0.6303D-08 -V/T = 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000071056 -0.000084913 0.000130159 2 6 -0.000000516 0.000108525 -0.000032719 3 6 -0.000038936 -0.000139056 -0.000068909 4 6 -0.000037514 0.000013869 -0.000083182 5 8 0.000053139 0.000040798 0.000031981 6 1 -0.000041057 -0.000060255 0.000004848 7 1 0.000018519 0.000016465 0.000029467 8 8 0.000004810 -0.000002126 0.000029144 9 8 -0.000000703 0.000022587 -0.000003967 10 6 0.000024585 0.000071400 -0.000004405 11 6 0.000016611 -0.000076238 0.000027443 12 6 0.000081950 0.000191195 -0.000231682 13 6 -0.000037308 -0.000124792 0.000091994 14 6 0.000008639 0.000030298 0.000008291 15 6 0.000012639 -0.000015675 0.000032918 16 1 0.000001105 0.000008049 -0.000016650 17 1 -0.000007407 0.000007887 -0.000010235 18 1 -0.000006512 -0.000005472 -0.000011559 19 1 -0.000001115 -0.000005900 -0.000013737 20 1 -0.000017251 0.000017486 -0.000010757 21 1 0.000006114 0.000003226 -0.000001363 22 1 -0.000013985 0.000002361 0.000012969 23 1 0.000045250 -0.000019719 0.000089952 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231682 RMS 0.000058984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000104624 RMS 0.000018878 Search for a local minimum. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 DE= -1.37D-06 DEPred=-9.69D-07 R= 1.42D+00 SS= 1.41D+00 RLast= 2.28D-02 DXNew= 1.6360D+00 6.8530D-02 Trust test= 1.42D+00 RLast= 2.28D-02 DXMaxT set to 9.73D-01 ITU= 1 1 1 1 1 0 1 1 1 0 -1 0 -1 0 1 1 1 0 Eigenvalues --- 0.00176 0.00623 0.00841 0.01767 0.01934 Eigenvalues --- 0.02102 0.02360 0.02585 0.02796 0.03257 Eigenvalues --- 0.03488 0.03813 0.04076 0.04337 0.04445 Eigenvalues --- 0.04765 0.04946 0.05186 0.05545 0.06210 Eigenvalues --- 0.07137 0.07302 0.07341 0.07372 0.07850 Eigenvalues --- 0.07963 0.08681 0.09146 0.09542 0.09584 Eigenvalues --- 0.11528 0.12417 0.13972 0.16026 0.16050 Eigenvalues --- 0.17375 0.18388 0.21989 0.24621 0.25020 Eigenvalues --- 0.25242 0.27030 0.27203 0.28204 0.29417 Eigenvalues --- 0.30371 0.32050 0.33166 0.33841 0.34004 Eigenvalues --- 0.34206 0.34288 0.34944 0.35102 0.35193 Eigenvalues --- 0.35269 0.38435 0.41488 0.43423 0.45397 Eigenvalues --- 0.52495 1.03966 1.04233 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.85547492D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.06388 -1.46768 0.35287 0.04574 0.00518 Iteration 1 RMS(Cart)= 0.00212952 RMS(Int)= 0.00000250 Iteration 2 RMS(Cart)= 0.00000301 RMS(Int)= 0.00000103 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000103 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87385 0.00006 0.00025 0.00013 0.00038 2.87424 R2 2.62733 -0.00005 -0.00008 -0.00011 -0.00018 2.62714 R3 2.26305 0.00002 0.00003 -0.00002 0.00001 2.26306 R4 2.90838 0.00007 -0.00010 0.00029 0.00018 2.90856 R5 2.07095 -0.00002 0.00004 0.00000 0.00004 2.07099 R6 2.94704 0.00003 0.00044 -0.00057 -0.00013 2.94691 R7 2.87439 0.00000 -0.00007 0.00000 -0.00006 2.87433 R8 2.07109 -0.00003 -0.00008 -0.00006 -0.00014 2.07095 R9 2.94661 0.00002 0.00018 0.00005 0.00023 2.94684 R10 4.12865 0.00000 0.00020 -0.00019 0.00001 4.12866 R11 2.62699 0.00001 -0.00009 0.00000 -0.00009 2.62689 R12 2.26307 0.00000 0.00003 0.00000 0.00003 2.26310 R13 4.12191 0.00001 0.00136 -0.00052 0.00085 4.12276 R14 4.12381 0.00000 -0.00035 0.00002 -0.00032 4.12349 R15 2.94219 -0.00001 -0.00004 -0.00020 -0.00024 2.94196 R16 2.93923 0.00005 0.00020 0.00004 0.00024 2.93948 R17 2.07254 0.00001 -0.00002 0.00002 0.00000 2.07254 R18 2.06773 0.00000 -0.00001 0.00001 0.00001 2.06774 R19 2.93942 0.00001 0.00020 0.00000 0.00019 2.93961 R20 2.06774 0.00000 -0.00002 0.00001 0.00000 2.06774 R21 2.07253 0.00001 -0.00002 0.00002 -0.00001 2.07252 R22 2.85849 0.00010 -0.00013 0.00027 0.00014 2.85862 R23 2.06493 -0.00001 -0.00007 -0.00001 -0.00008 2.06485 R24 2.53095 -0.00003 0.00006 -0.00019 -0.00013 2.53082 R25 2.05266 0.00000 0.00002 -0.00001 0.00001 2.05268 R26 2.85913 0.00002 -0.00008 0.00005 -0.00003 2.85910 R27 2.05266 0.00000 -0.00003 0.00002 -0.00001 2.05265 R28 2.06484 0.00000 0.00000 0.00003 0.00003 2.06488 A1 1.91684 0.00000 -0.00008 0.00014 0.00005 1.91690 A2 2.24521 -0.00001 0.00000 -0.00010 -0.00011 2.24510 A3 2.12112 0.00002 0.00009 -0.00003 0.00005 2.12118 A4 1.82298 -0.00002 -0.00005 -0.00017 -0.00022 1.82276 A5 1.88367 0.00003 -0.00036 0.00030 -0.00006 1.88361 A6 1.96299 0.00001 -0.00026 -0.00010 -0.00035 1.96263 A7 1.97221 -0.00001 -0.00021 -0.00013 -0.00034 1.97187 A8 1.91571 0.00000 0.00014 0.00010 0.00024 1.91595 A9 1.82264 0.00000 0.00007 0.00002 0.00009 1.82273 A10 1.97116 -0.00001 0.00006 0.00010 0.00016 1.97131 A11 1.91612 -0.00001 -0.00004 -0.00021 -0.00025 1.91587 A12 2.40592 -0.00001 -0.00011 -0.00015 -0.00026 2.40566 A13 1.88331 0.00001 0.00056 0.00003 0.00059 1.88390 A14 1.96262 0.00000 -0.00031 0.00005 -0.00025 1.96237 A15 1.70369 0.00001 -0.00077 -0.00012 -0.00089 1.70280 A16 1.62571 0.00001 0.00034 0.00013 0.00046 1.62618 A17 1.91687 0.00000 0.00000 0.00005 0.00005 1.91693 A18 2.24503 0.00000 -0.00007 0.00003 -0.00003 2.24499 A19 2.12128 0.00000 0.00007 -0.00009 -0.00002 2.12126 A20 1.94509 0.00003 0.00009 -0.00002 0.00007 1.94516 A21 1.91084 0.00002 0.00003 -0.00003 0.00000 1.91084 A22 1.93661 0.00000 0.00010 -0.00003 0.00007 1.93668 A23 1.93469 0.00000 0.00008 -0.00001 0.00007 1.93476 A24 1.91118 -0.00001 0.00000 0.00006 0.00007 1.91125 A25 1.90290 -0.00001 -0.00026 0.00005 -0.00020 1.90270 A26 1.86690 0.00000 0.00004 -0.00005 -0.00001 1.86689 A27 1.91061 0.00000 0.00007 0.00003 0.00010 1.91071 A28 1.93467 0.00000 0.00015 -0.00003 0.00012 1.93480 A29 1.93675 0.00001 0.00004 -0.00006 -0.00002 1.93673 A30 1.90273 0.00000 0.00007 0.00006 0.00013 1.90287 A31 1.91139 -0.00001 -0.00040 0.00007 -0.00033 1.91106 A32 1.86696 0.00000 0.00006 -0.00007 -0.00001 1.86694 A33 1.85588 0.00002 0.00000 0.00031 0.00031 1.85619 A34 1.89091 -0.00004 -0.00059 -0.00026 -0.00085 1.89007 A35 1.91330 0.00003 0.00012 0.00030 0.00042 1.91372 A36 1.60864 0.00002 0.00092 0.00043 0.00136 1.61000 A37 2.38504 -0.00004 -0.00085 -0.00019 -0.00104 2.38401 A38 1.63019 0.00004 -0.00033 0.00018 -0.00014 1.63005 A39 1.88663 -0.00001 0.00029 0.00003 0.00032 1.88694 A40 1.94592 0.00001 0.00018 -0.00002 0.00017 1.94609 A41 1.96707 -0.00001 -0.00003 -0.00034 -0.00036 1.96670 A42 1.99843 0.00001 0.00010 -0.00001 0.00009 1.99852 A43 2.11920 -0.00002 -0.00006 -0.00005 -0.00011 2.11909 A44 2.16556 0.00002 -0.00005 0.00006 0.00002 2.16557 A45 1.99848 0.00001 0.00005 -0.00004 0.00001 1.99848 A46 2.16576 -0.00001 0.00011 -0.00007 0.00003 2.16580 A47 2.11894 0.00000 -0.00016 0.00011 -0.00004 2.11890 A48 1.85678 0.00000 -0.00013 0.00005 -0.00009 1.85669 A49 1.88917 0.00000 0.00044 0.00001 0.00045 1.88962 A50 1.61207 0.00001 -0.00085 -0.00012 -0.00097 1.61109 A51 2.38288 -0.00001 0.00050 -0.00001 0.00049 2.38336 A52 1.62981 0.00000 0.00059 0.00000 0.00059 1.63040 A53 1.88711 0.00000 -0.00037 0.00006 -0.00031 1.88680 A54 1.94601 0.00001 -0.00002 0.00005 0.00003 1.94604 A55 1.96624 0.00000 0.00005 0.00003 0.00008 1.96632 D1 -0.01033 -0.00001 -0.00168 -0.00036 -0.00204 -0.01238 D2 2.09265 -0.00002 -0.00212 -0.00046 -0.00258 2.09007 D3 -2.08683 0.00000 -0.00168 -0.00033 -0.00201 -2.08884 D4 3.12650 0.00001 -0.00159 -0.00018 -0.00177 3.12473 D5 -1.05370 -0.00001 -0.00203 -0.00027 -0.00230 -1.05600 D6 1.05000 0.00001 -0.00159 -0.00014 -0.00173 1.04827 D7 0.02311 0.00000 0.00022 -0.00033 -0.00012 0.02299 D8 -3.11412 -0.00002 0.00013 -0.00050 -0.00037 -3.11449 D9 -0.00469 0.00002 0.00235 0.00084 0.00319 -0.00150 D10 2.03693 0.00003 0.00309 0.00094 0.00403 2.04096 D11 -2.11255 0.00002 0.00269 0.00088 0.00356 -2.10898 D12 -2.08545 0.00002 0.00370 0.00116 0.00486 -2.08059 D13 -2.04748 0.00000 0.00291 0.00065 0.00357 -2.04391 D14 -0.00586 0.00001 0.00365 0.00075 0.00440 -0.00145 D15 2.12785 0.00001 0.00325 0.00069 0.00394 2.13179 D16 2.15495 0.00001 0.00426 0.00097 0.00523 2.16018 D17 2.10358 0.00001 0.00209 0.00068 0.00277 2.10635 D18 -2.13798 0.00002 0.00283 0.00078 0.00361 -2.13437 D19 -0.00428 0.00002 0.00243 0.00072 0.00314 -0.00113 D20 0.02283 0.00002 0.00344 0.00100 0.00444 0.02726 D21 3.10035 -0.00004 -0.00174 -0.00077 -0.00251 3.09784 D22 1.07602 -0.00003 -0.00179 -0.00084 -0.00263 1.07339 D23 -1.07704 0.00000 -0.00145 -0.00044 -0.00190 -1.07894 D24 1.07894 -0.00002 -0.00161 -0.00057 -0.00218 1.07676 D25 -0.94539 0.00000 -0.00166 -0.00063 -0.00229 -0.94768 D26 -3.09845 0.00002 -0.00132 -0.00024 -0.00156 -3.10002 D27 0.01842 -0.00002 -0.00237 -0.00109 -0.00346 0.01497 D28 -3.12002 0.00001 -0.00185 -0.00094 -0.00279 -3.12281 D29 -2.08299 -0.00002 -0.00275 -0.00123 -0.00397 -2.08696 D30 1.06175 0.00001 -0.00222 -0.00108 -0.00330 1.05845 D31 2.09502 -0.00004 -0.00254 -0.00130 -0.00384 2.09118 D32 -1.04342 0.00000 -0.00201 -0.00115 -0.00316 -1.04659 D33 2.52783 -0.00003 -0.00294 -0.00133 -0.00426 2.52357 D34 -0.61061 0.00000 -0.00241 -0.00118 -0.00359 -0.61420 D35 -1.07317 0.00001 -0.00152 -0.00043 -0.00195 -1.07512 D36 0.95133 0.00001 -0.00181 -0.00033 -0.00214 0.94919 D37 -3.09421 0.00002 -0.00141 -0.00035 -0.00175 -3.09596 D38 -1.06970 0.00002 -0.00169 -0.00025 -0.00194 -1.07164 D39 -0.02634 0.00001 0.00140 0.00091 0.00232 -0.02403 D40 3.11236 -0.00001 0.00092 0.00078 0.00170 3.11406 D41 -0.00227 -0.00001 0.00190 0.00022 0.00212 -0.00015 D42 2.09732 0.00000 0.00213 0.00030 0.00243 2.09975 D43 -2.11398 0.00000 0.00233 0.00015 0.00248 -2.11149 D44 2.10923 0.00000 0.00199 0.00026 0.00225 2.11148 D45 -2.07437 0.00000 0.00222 0.00034 0.00256 -2.07181 D46 -0.00248 0.00000 0.00241 0.00020 0.00261 0.00013 D47 -2.10222 0.00000 0.00215 0.00018 0.00233 -2.09989 D48 -0.00263 0.00000 0.00238 0.00026 0.00264 0.00000 D49 2.06926 0.00000 0.00258 0.00011 0.00269 2.07195 D50 1.07369 0.00000 -0.00102 -0.00012 -0.00114 1.07255 D51 1.50970 0.00000 -0.00136 -0.00025 -0.00161 1.50809 D52 -0.95220 0.00000 -0.00128 -0.00019 -0.00147 -0.95367 D53 -3.12289 0.00000 -0.00107 -0.00030 -0.00136 -3.12425 D54 -1.05315 0.00000 -0.00115 -0.00011 -0.00127 -1.05442 D55 -0.61713 -0.00001 -0.00150 -0.00024 -0.00174 -0.61887 D56 -3.07904 0.00000 -0.00142 -0.00018 -0.00160 -3.08063 D57 1.03346 -0.00001 -0.00121 -0.00028 -0.00149 1.03197 D58 -3.09026 0.00001 -0.00106 -0.00012 -0.00118 -3.09144 D59 -2.65424 0.00000 -0.00141 -0.00024 -0.00165 -2.65589 D60 1.16704 0.00001 -0.00132 -0.00019 -0.00151 1.16553 D61 -1.00365 0.00000 -0.00111 -0.00029 -0.00140 -1.00505 D62 -1.07160 0.00002 -0.00093 -0.00005 -0.00098 -1.07258 D63 -1.50660 0.00002 -0.00115 -0.00023 -0.00138 -1.50799 D64 0.95562 -0.00002 -0.00147 -0.00019 -0.00166 0.95397 D65 3.12695 -0.00004 -0.00118 -0.00060 -0.00178 3.12517 D66 3.09261 0.00002 -0.00120 -0.00008 -0.00128 3.09133 D67 2.65760 0.00002 -0.00143 -0.00026 -0.00168 2.65592 D68 -1.16336 -0.00002 -0.00174 -0.00021 -0.00195 -1.16531 D69 1.00797 -0.00004 -0.00145 -0.00063 -0.00208 1.00589 D70 1.05541 0.00002 -0.00109 -0.00006 -0.00116 1.05425 D71 0.62041 0.00002 -0.00131 -0.00024 -0.00156 0.61885 D72 3.08263 -0.00002 -0.00163 -0.00020 -0.00183 3.08080 D73 -1.02923 -0.00003 -0.00134 -0.00061 -0.00195 -1.03118 D74 0.99774 0.00002 -0.00009 0.00018 0.00009 0.99783 D75 -2.14758 0.00001 -0.00039 0.00078 0.00039 -2.14719 D76 0.98033 0.00001 0.00128 0.00055 0.00183 0.98216 D77 -2.16498 0.00000 0.00098 0.00115 0.00213 -2.16285 D78 -1.00654 0.00002 0.00005 -0.00006 0.00000 -1.00655 D79 2.13133 0.00001 -0.00024 0.00054 0.00030 2.13162 D80 3.11803 0.00001 -0.00037 0.00017 -0.00020 3.11782 D81 -0.02729 0.00001 -0.00067 0.00077 0.00010 -0.02719 D82 -0.00096 -0.00001 0.00050 0.00018 0.00068 -0.00028 D83 3.13837 -0.00001 -0.00081 0.00060 -0.00021 3.13816 D84 -3.13872 -0.00001 0.00081 -0.00044 0.00037 -3.13835 D85 0.00061 -0.00001 -0.00051 -0.00001 -0.00052 0.00010 D86 -0.99765 -0.00001 0.00001 -0.00018 -0.00016 -0.99782 D87 -0.98441 -0.00001 0.00139 0.00005 0.00144 -0.98297 D88 1.00704 -0.00001 -0.00011 -0.00009 -0.00020 1.00684 D89 -3.11762 0.00000 -0.00037 0.00003 -0.00033 -3.11795 D90 2.14613 -0.00001 0.00129 -0.00059 0.00070 2.14683 D91 2.15938 -0.00001 0.00266 -0.00036 0.00230 2.16168 D92 -2.13236 -0.00001 0.00117 -0.00050 0.00067 -2.13170 D93 0.02616 0.00000 0.00091 -0.00038 0.00053 0.02669 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.013251 0.001800 NO RMS Displacement 0.002129 0.001200 NO Predicted change in Energy=-6.531543D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.477736 1.179777 -0.189443 2 6 0 -0.125092 0.793546 -0.767856 3 6 0 -0.151863 -0.744725 -0.812295 4 6 0 -1.516897 -1.116482 -0.253717 5 8 0 -2.226248 0.036006 0.064011 6 1 0 -0.040596 1.248867 -1.761128 7 1 0 -0.083682 -1.144021 -1.830581 8 8 0 -1.981765 -2.206281 -0.079274 9 8 0 -1.905682 2.273253 0.045764 10 6 0 2.332893 -0.801829 -0.606859 11 6 0 2.359507 0.754084 -0.561033 12 6 0 1.062199 1.275119 0.121116 13 6 0 0.942534 0.609666 1.474324 14 6 0 0.919942 -0.728820 1.435115 15 6 0 1.018068 -1.317641 0.044883 16 1 0 3.226937 1.112456 0.001469 17 1 0 2.436579 1.175171 -1.570767 18 1 0 2.396685 -1.165109 -1.639719 19 1 0 3.187016 -1.222068 -0.067277 20 1 0 0.884663 1.192841 2.388903 21 1 0 0.841461 -1.362420 2.313895 22 1 0 0.973128 -2.409401 0.045946 23 1 0 1.053989 2.365849 0.185711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520980 0.000000 3 C 2.418593 1.539145 0.000000 4 C 2.297492 2.418608 1.521030 0.000000 5 O 1.390224 2.383427 2.383385 1.390092 0.000000 6 H 2.130806 1.095922 2.210673 3.169642 3.095035 7 H 3.168084 2.210263 1.095898 2.131047 3.093950 8 O 3.425138 3.594487 2.453978 1.197579 2.260122 9 O 1.197560 2.453979 3.594487 3.425076 2.260170 10 C 4.315309 2.934763 2.493888 3.878737 4.683781 11 C 3.878624 2.493505 2.935394 4.315086 4.683531 12 C 2.560625 1.559437 2.534753 3.537229 3.514619 13 C 2.991797 2.490182 2.874144 3.466196 3.515572 14 C 3.468543 2.874505 2.489955 2.990088 3.516163 15 C 3.538508 2.534654 1.559399 2.560406 3.515439 16 H 4.709025 3.453934 3.940510 5.247594 5.558766 17 H 4.150896 2.711543 3.310787 4.755656 5.070715 18 H 4.755304 3.309960 2.712277 4.152046 5.071181 19 H 5.248208 3.939996 3.454131 4.708791 5.559084 20 H 3.496994 3.338288 3.882810 4.252517 4.052303 21 H 4.255366 3.883247 3.337860 3.494992 4.053198 22 H 4.352509 3.482417 2.184794 2.821642 4.026952 23 H 2.820840 2.184413 3.482207 4.350768 4.025287 6 7 8 9 10 6 H 0.000000 7 H 2.394284 0.000000 8 O 4.305208 2.792524 0.000000 9 O 2.791554 4.303268 4.481924 0.000000 10 C 3.342326 2.730280 4.568053 5.277080 0.000000 11 C 2.728650 3.344208 5.276599 4.568141 1.556816 12 C 2.181671 3.312764 4.628825 3.132134 2.541324 13 C 3.441405 3.879553 4.346809 3.594528 2.873455 14 C 3.879414 3.441573 3.591124 4.350505 2.484234 15 C 3.312010 2.182055 3.131149 4.630641 1.555505 16 H 3.715121 4.405485 6.176658 5.262431 2.198605 17 H 2.485571 3.434803 5.760254 4.761742 2.201908 18 H 3.432544 2.487789 4.763386 5.759648 1.096741 19 H 4.403649 3.716558 5.261665 6.177833 1.094201 20 H 4.252293 4.919620 5.085502 3.800476 3.879519 21 H 4.919620 4.252090 3.796046 5.090121 3.327077 22 H 4.204292 2.497876 2.964512 5.496798 2.204405 23 H 2.497188 4.204631 5.494578 2.964424 3.506844 11 12 13 14 15 11 C 0.000000 12 C 1.555575 0.000000 13 C 2.484220 1.512719 0.000000 14 C 2.873319 2.400542 1.339252 0.000000 15 C 2.541385 2.594256 2.400733 1.512972 0.000000 16 H 1.094200 2.174135 2.764163 3.281442 3.284259 17 H 1.096730 2.182059 3.438684 3.867906 3.291901 18 H 2.201874 3.291824 3.868029 3.438855 2.182140 19 H 2.198578 3.284248 3.281690 2.764073 2.173948 20 H 3.327130 2.276213 1.086230 2.145632 3.437258 21 H 3.879338 3.437094 2.145745 1.086215 2.276315 22 H 3.506866 3.686363 3.340055 2.181048 1.092685 23 H 2.204493 1.092672 2.181083 3.340054 3.686356 16 17 18 19 20 16 H 0.000000 17 H 1.760831 0.000000 18 H 2.927477 2.341635 0.000000 19 H 2.335877 2.927523 1.760808 0.000000 20 H 3.345527 4.252969 4.906723 4.143119 0.000000 21 H 4.142804 4.906564 4.253084 3.345342 2.556726 22 H 4.181520 4.195784 2.533030 2.514733 4.298071 23 H 2.515282 2.532684 4.195556 4.181741 2.501734 21 22 23 21 H 0.000000 22 H 2.501420 0.000000 23 H 4.298177 4.777979 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.480692 1.148412 -0.180412 2 6 0 -0.127582 0.770159 -0.762989 3 6 0 -0.127141 -0.768985 -0.764428 4 6 0 -1.479212 -1.149079 -0.180506 5 8 0 -2.205747 -0.000893 0.113043 6 1 0 -0.061922 1.198973 -1.769395 7 1 0 -0.062682 -1.195310 -1.771942 8 8 0 -1.922501 -2.241632 0.029300 9 8 0 -1.925706 2.240292 0.029141 10 6 0 2.360296 -0.776363 -0.585312 11 6 0 2.359395 0.780451 -0.582974 12 6 0 1.060291 1.297312 0.098934 13 6 0 0.967101 0.667917 1.471339 14 6 0 0.968182 -0.671333 1.469538 15 6 0 1.062012 -1.296941 0.095168 16 1 0 3.226202 1.169689 -0.040377 17 1 0 2.418072 1.174457 -1.604803 18 1 0 2.419563 -1.167175 -1.608344 19 1 0 3.227565 -1.166185 -0.043871 20 1 0 0.908532 1.275303 2.369975 21 1 0 0.910519 -1.281420 2.366384 22 1 0 1.036739 -2.388869 0.127025 23 1 0 1.033146 2.389105 0.133328 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2841463 0.8930687 0.6622062 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 830.1612899094 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=274985880. SCF Done: E(RB3LYP) = -612.758290076 A.U. after 8 cycles Convg = 0.8781D-08 -V/T = 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000599 -0.000034684 0.000060570 2 6 -0.000073675 0.000104937 -0.000034702 3 6 -0.000000440 -0.000066900 -0.000002090 4 6 -0.000008415 -0.000021729 -0.000058923 5 8 0.000009396 0.000035431 0.000010723 6 1 -0.000017964 -0.000048808 0.000014061 7 1 -0.000016172 -0.000007513 0.000013773 8 8 0.000009243 0.000007318 0.000025496 9 8 -0.000000563 0.000009220 0.000004611 10 6 -0.000021807 0.000001950 0.000006727 11 6 -0.000045452 -0.000000884 0.000035919 12 6 0.000061087 0.000075605 -0.000160293 13 6 0.000022402 -0.000029605 0.000107366 14 6 0.000020456 -0.000033464 -0.000012731 15 6 0.000059171 -0.000017712 -0.000013489 16 1 -0.000003671 0.000005160 -0.000009914 17 1 0.000005252 0.000005273 -0.000015042 18 1 -0.000007087 -0.000006003 -0.000011214 19 1 0.000001224 -0.000002175 -0.000016232 20 1 -0.000013858 0.000010778 -0.000010823 21 1 -0.000013898 0.000001589 0.000004220 22 1 0.000000108 0.000010733 0.000012820 23 1 0.000034065 0.000001485 0.000049171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000160293 RMS 0.000038032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000087896 RMS 0.000012850 Search for a local minimum. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 DE= -7.23D-07 DEPred=-6.53D-07 R= 1.11D+00 Trust test= 1.11D+00 RLast= 2.26D-02 DXMaxT set to 9.73D-01 ITU= 0 1 1 1 1 1 0 1 1 1 0 -1 0 -1 0 1 1 1 0 Eigenvalues --- 0.00163 0.00617 0.00804 0.01817 0.01941 Eigenvalues --- 0.02087 0.02348 0.02569 0.02714 0.03262 Eigenvalues --- 0.03418 0.03822 0.04011 0.04342 0.04432 Eigenvalues --- 0.04676 0.04798 0.05195 0.05537 0.06115 Eigenvalues --- 0.06542 0.07237 0.07305 0.07357 0.07593 Eigenvalues --- 0.08054 0.08562 0.08970 0.09326 0.09583 Eigenvalues --- 0.11511 0.12453 0.14005 0.15987 0.16056 Eigenvalues --- 0.17353 0.18396 0.21932 0.24622 0.24993 Eigenvalues --- 0.25273 0.27085 0.27203 0.28213 0.29538 Eigenvalues --- 0.31058 0.32059 0.32326 0.33846 0.34008 Eigenvalues --- 0.34207 0.34295 0.35001 0.35177 0.35242 Eigenvalues --- 0.35321 0.38439 0.41276 0.43100 0.45130 Eigenvalues --- 0.53143 1.03952 1.04333 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-6.92028698D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.43858 -0.50146 -0.16197 0.16508 0.05978 Iteration 1 RMS(Cart)= 0.00062459 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87424 0.00000 0.00015 -0.00006 0.00009 2.87432 R2 2.62714 -0.00002 -0.00013 0.00000 -0.00013 2.62701 R3 2.26306 0.00001 0.00002 0.00000 0.00002 2.26308 R4 2.90856 0.00006 0.00020 0.00006 0.00027 2.90883 R5 2.07099 -0.00003 -0.00004 -0.00004 -0.00008 2.07092 R6 2.94691 0.00003 0.00011 0.00006 0.00016 2.94707 R7 2.87433 -0.00001 -0.00004 -0.00003 -0.00006 2.87427 R8 2.07095 -0.00001 -0.00005 0.00000 -0.00006 2.07089 R9 2.94684 0.00002 0.00011 0.00004 0.00015 2.94699 R10 4.12866 0.00001 0.00008 0.00001 0.00009 4.12875 R11 2.62689 0.00003 -0.00002 0.00005 0.00003 2.62693 R12 2.26310 -0.00001 0.00000 0.00000 0.00000 2.26310 R13 4.12276 0.00001 0.00050 0.00020 0.00070 4.12346 R14 4.12349 0.00001 -0.00002 0.00000 -0.00003 4.12346 R15 2.94196 0.00002 -0.00014 0.00008 -0.00006 2.94190 R16 2.93948 -0.00002 0.00006 -0.00011 -0.00005 2.93943 R17 2.07254 0.00001 0.00001 0.00000 0.00002 2.07256 R18 2.06774 0.00000 0.00000 0.00000 0.00000 2.06774 R19 2.93961 -0.00004 0.00002 -0.00015 -0.00012 2.93949 R20 2.06774 0.00000 0.00000 0.00001 0.00000 2.06774 R21 2.07252 0.00001 0.00001 0.00002 0.00003 2.07255 R22 2.85862 0.00009 0.00020 0.00010 0.00030 2.85893 R23 2.06485 0.00000 -0.00004 0.00002 -0.00001 2.06484 R24 2.53082 0.00002 -0.00004 0.00006 0.00002 2.53084 R25 2.05268 0.00000 0.00001 -0.00001 0.00000 2.05268 R26 2.85910 0.00001 -0.00001 0.00000 -0.00001 2.85909 R27 2.05265 0.00000 0.00000 0.00001 0.00001 2.05266 R28 2.06488 -0.00001 0.00000 -0.00002 -0.00003 2.06485 A1 1.91690 0.00000 0.00002 -0.00001 0.00002 1.91691 A2 2.24510 0.00000 -0.00005 -0.00002 -0.00007 2.24503 A3 2.12118 0.00001 0.00002 0.00003 0.00006 2.12123 A4 1.82276 0.00000 -0.00009 0.00001 -0.00008 1.82268 A5 1.88361 0.00001 0.00017 -0.00003 0.00014 1.88375 A6 1.96263 0.00000 -0.00022 0.00007 -0.00016 1.96248 A7 1.97187 -0.00001 -0.00021 -0.00012 -0.00033 1.97153 A8 1.91595 -0.00001 0.00002 -0.00007 -0.00005 1.91590 A9 1.82273 -0.00001 -0.00001 0.00000 -0.00001 1.82272 A10 1.97131 0.00000 0.00002 0.00006 0.00008 1.97139 A11 1.91587 0.00000 -0.00003 0.00002 -0.00001 1.91586 A12 2.40566 0.00000 -0.00005 0.00001 -0.00004 2.40563 A13 1.88390 -0.00001 0.00015 -0.00012 0.00003 1.88393 A14 1.96237 0.00001 -0.00007 0.00007 0.00000 1.96237 A15 1.70280 0.00001 -0.00013 -0.00006 -0.00019 1.70262 A16 1.62618 0.00000 0.00006 0.00006 0.00011 1.62629 A17 1.91693 0.00000 0.00003 -0.00002 0.00001 1.91693 A18 2.24499 0.00000 0.00000 0.00000 0.00000 2.24499 A19 2.12126 0.00000 -0.00003 0.00003 -0.00001 2.12125 A20 1.94516 0.00002 0.00006 0.00002 0.00007 1.94523 A21 1.91084 0.00001 0.00006 -0.00003 0.00002 1.91086 A22 1.93668 0.00000 0.00003 0.00002 0.00005 1.93673 A23 1.93476 0.00000 0.00005 -0.00001 0.00004 1.93480 A24 1.91125 0.00000 -0.00005 0.00000 -0.00004 1.91120 A25 1.90270 -0.00001 -0.00007 0.00003 -0.00004 1.90266 A26 1.86689 0.00000 -0.00003 -0.00001 -0.00004 1.86685 A27 1.91071 0.00001 0.00007 0.00002 0.00010 1.91081 A28 1.93480 0.00000 0.00005 -0.00001 0.00004 1.93483 A29 1.93673 0.00000 0.00003 -0.00003 0.00000 1.93674 A30 1.90287 0.00000 -0.00005 -0.00002 -0.00007 1.90280 A31 1.91106 0.00000 -0.00007 0.00007 0.00000 1.91106 A32 1.86694 0.00000 -0.00004 -0.00003 -0.00007 1.86687 A33 1.85619 0.00001 0.00014 0.00010 0.00024 1.85643 A34 1.89007 -0.00001 -0.00037 0.00002 -0.00035 1.88972 A35 1.91372 0.00001 0.00037 0.00007 0.00044 1.91416 A36 1.61000 0.00001 0.00039 0.00017 0.00056 1.61056 A37 2.38401 -0.00002 -0.00050 -0.00004 -0.00053 2.38348 A38 1.63005 0.00003 0.00040 0.00006 0.00046 1.63051 A39 1.88694 -0.00001 0.00005 -0.00004 0.00001 1.88695 A40 1.94609 0.00001 0.00011 -0.00008 0.00003 1.94612 A41 1.96670 -0.00001 -0.00029 -0.00006 -0.00036 1.96635 A42 1.99852 -0.00001 0.00010 -0.00007 0.00002 1.99854 A43 2.11909 -0.00001 -0.00013 0.00001 -0.00012 2.11897 A44 2.16557 0.00002 0.00004 0.00007 0.00010 2.16567 A45 1.99848 0.00001 -0.00002 0.00002 0.00001 1.99849 A46 2.16580 -0.00001 0.00000 -0.00004 -0.00004 2.16576 A47 2.11890 0.00000 0.00002 0.00002 0.00003 2.11893 A48 1.85669 -0.00001 -0.00001 -0.00003 -0.00004 1.85666 A49 1.88962 0.00000 -0.00003 0.00006 0.00003 1.88965 A50 1.61109 0.00000 -0.00014 -0.00009 -0.00023 1.61086 A51 2.38336 0.00000 -0.00003 0.00006 0.00003 2.38339 A52 1.63040 0.00000 0.00009 0.00007 0.00016 1.63056 A53 1.88680 0.00000 0.00001 0.00001 0.00002 1.88682 A54 1.94604 0.00001 -0.00003 0.00006 0.00003 1.94607 A55 1.96632 -0.00001 0.00006 -0.00009 -0.00003 1.96629 D1 -0.01238 -0.00001 -0.00036 -0.00045 -0.00080 -0.01318 D2 2.09007 -0.00002 -0.00057 -0.00059 -0.00116 2.08891 D3 -2.08884 0.00000 -0.00021 -0.00040 -0.00062 -2.08946 D4 3.12473 0.00000 -0.00017 -0.00043 -0.00060 3.12414 D5 -1.05600 -0.00001 -0.00038 -0.00057 -0.00096 -1.05696 D6 1.04827 0.00001 -0.00002 -0.00038 -0.00041 1.04786 D7 0.02299 0.00000 -0.00030 0.00037 0.00007 0.02306 D8 -3.11449 -0.00001 -0.00047 0.00035 -0.00012 -3.11461 D9 -0.00150 0.00001 0.00080 0.00035 0.00115 -0.00035 D10 2.04096 0.00000 0.00099 0.00023 0.00122 2.04218 D11 -2.10898 0.00001 0.00091 0.00026 0.00116 -2.10782 D12 -2.08059 0.00001 0.00108 0.00045 0.00153 -2.07906 D13 -2.04391 0.00000 0.00077 0.00044 0.00120 -2.04271 D14 -0.00145 -0.00001 0.00095 0.00032 0.00127 -0.00018 D15 2.13179 0.00000 0.00087 0.00034 0.00121 2.13300 D16 2.16018 0.00000 0.00104 0.00053 0.00158 2.16176 D17 2.10635 0.00001 0.00050 0.00040 0.00090 2.10725 D18 -2.13437 0.00000 0.00069 0.00028 0.00097 -2.13340 D19 -0.00113 0.00001 0.00060 0.00030 0.00091 -0.00022 D20 0.02726 0.00001 0.00078 0.00049 0.00127 0.02853 D21 3.09784 -0.00002 -0.00075 -0.00021 -0.00096 3.09688 D22 1.07339 -0.00001 -0.00070 -0.00023 -0.00093 1.07247 D23 -1.07894 0.00000 -0.00033 -0.00021 -0.00054 -1.07948 D24 1.07676 -0.00001 -0.00052 -0.00022 -0.00074 1.07602 D25 -0.94768 0.00000 -0.00047 -0.00024 -0.00071 -0.94839 D26 -3.10002 0.00000 -0.00010 -0.00021 -0.00032 -3.10034 D27 0.01497 -0.00001 -0.00103 -0.00016 -0.00119 0.01378 D28 -3.12281 0.00000 -0.00047 -0.00035 -0.00082 -3.12362 D29 -2.08696 -0.00001 -0.00112 -0.00017 -0.00129 -2.08825 D30 1.05845 0.00001 -0.00057 -0.00035 -0.00092 1.05753 D31 2.09118 -0.00001 -0.00111 -0.00010 -0.00120 2.08998 D32 -1.04659 0.00001 -0.00055 -0.00028 -0.00083 -1.04742 D33 2.52357 -0.00001 -0.00117 -0.00019 -0.00135 2.52222 D34 -0.61420 0.00001 -0.00061 -0.00037 -0.00098 -0.61518 D35 -1.07512 0.00001 -0.00030 -0.00022 -0.00051 -1.07564 D36 0.94919 0.00001 -0.00030 -0.00020 -0.00049 0.94870 D37 -3.09596 0.00001 -0.00022 -0.00027 -0.00049 -3.09646 D38 -1.07164 0.00001 -0.00022 -0.00025 -0.00048 -1.07212 D39 -0.02403 0.00000 0.00085 -0.00012 0.00073 -0.02330 D40 3.11406 -0.00001 0.00034 0.00005 0.00039 3.11445 D41 -0.00015 0.00000 0.00028 0.00007 0.00035 0.00020 D42 2.09975 0.00000 0.00030 0.00005 0.00035 2.10010 D43 -2.11149 -0.00001 0.00030 -0.00002 0.00029 -2.11121 D44 2.11148 0.00000 0.00028 0.00006 0.00035 2.11182 D45 -2.07181 0.00000 0.00030 0.00005 0.00035 -2.07146 D46 0.00013 -0.00001 0.00030 -0.00002 0.00028 0.00041 D47 -2.09989 0.00000 0.00030 0.00006 0.00035 -2.09954 D48 0.00000 0.00000 0.00032 0.00004 0.00036 0.00036 D49 2.07195 -0.00001 0.00032 -0.00003 0.00029 2.07224 D50 1.07255 0.00000 -0.00018 -0.00002 -0.00020 1.07235 D51 1.50809 0.00000 -0.00026 -0.00005 -0.00031 1.50778 D52 -0.95367 0.00000 -0.00015 -0.00007 -0.00022 -0.95389 D53 -3.12425 0.00000 -0.00022 -0.00001 -0.00022 -3.12448 D54 -1.05442 0.00000 -0.00022 -0.00003 -0.00025 -1.05467 D55 -0.61887 0.00000 -0.00030 -0.00006 -0.00036 -0.61923 D56 -3.08063 0.00000 -0.00019 -0.00008 -0.00027 -3.08091 D57 1.03197 0.00000 -0.00026 -0.00002 -0.00028 1.03169 D58 -3.09144 0.00000 -0.00012 -0.00003 -0.00015 -3.09159 D59 -2.65589 0.00000 -0.00021 -0.00006 -0.00026 -2.65615 D60 1.16553 0.00000 -0.00009 -0.00008 -0.00018 1.16536 D61 -1.00505 0.00000 -0.00016 -0.00002 -0.00018 -1.00523 D62 -1.07258 0.00000 -0.00005 -0.00004 -0.00008 -1.07267 D63 -1.50799 0.00001 -0.00005 -0.00001 -0.00007 -1.50806 D64 0.95397 -0.00001 -0.00038 0.00002 -0.00036 0.95361 D65 3.12517 -0.00002 -0.00065 -0.00014 -0.00078 3.12439 D66 3.09133 0.00000 -0.00012 -0.00003 -0.00015 3.09118 D67 2.65592 0.00001 -0.00013 -0.00001 -0.00013 2.65579 D68 -1.16531 -0.00001 -0.00046 0.00003 -0.00043 -1.16574 D69 1.00589 -0.00002 -0.00072 -0.00013 -0.00085 1.00504 D70 1.05425 0.00001 -0.00001 -0.00001 -0.00002 1.05423 D71 0.61885 0.00002 -0.00002 0.00001 -0.00001 0.61884 D72 3.08080 0.00000 -0.00034 0.00004 -0.00030 3.08050 D73 -1.03118 -0.00002 -0.00061 -0.00011 -0.00072 -1.03190 D74 0.99783 0.00001 0.00015 -0.00004 0.00012 0.99795 D75 -2.14719 0.00001 0.00035 0.00033 0.00069 -2.14650 D76 0.98216 0.00000 0.00046 0.00006 0.00052 0.98268 D77 -2.16285 0.00000 0.00066 0.00042 0.00108 -2.16177 D78 -1.00655 0.00001 0.00015 -0.00014 0.00001 -1.00653 D79 2.13162 0.00001 0.00036 0.00023 0.00058 2.13221 D80 3.11782 0.00001 0.00018 0.00002 0.00020 3.11803 D81 -0.02719 0.00002 0.00038 0.00039 0.00077 -0.02642 D82 -0.00028 0.00000 0.00006 0.00017 0.00024 -0.00005 D83 3.13816 0.00000 0.00004 0.00043 0.00047 3.13863 D84 -3.13835 0.00000 -0.00014 -0.00021 -0.00035 -3.13870 D85 0.00010 0.00000 -0.00017 0.00005 -0.00012 -0.00002 D86 -0.99782 -0.00001 -0.00010 -0.00007 -0.00017 -0.99799 D87 -0.98297 -0.00001 0.00013 0.00002 0.00014 -0.98283 D88 1.00684 -0.00001 -0.00012 -0.00007 -0.00019 1.00665 D89 -3.11795 0.00000 -0.00010 -0.00005 -0.00015 -3.11810 D90 2.14683 -0.00001 -0.00008 -0.00032 -0.00040 2.14643 D91 2.16168 -0.00002 0.00015 -0.00023 -0.00008 2.16159 D92 -2.13170 -0.00001 -0.00009 -0.00032 -0.00041 -2.13211 D93 0.02669 0.00000 -0.00008 -0.00030 -0.00038 0.02632 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.004180 0.001800 NO RMS Displacement 0.000625 0.001200 YES Predicted change in Energy=-1.409420D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.477610 1.179485 -0.188283 2 6 0 -0.125263 0.793744 -0.767837 3 6 0 -0.151747 -0.744666 -0.812543 4 6 0 -1.516902 -1.116729 -0.254556 5 8 0 -2.225989 0.035567 0.064528 6 1 0 -0.041675 1.248917 -1.761209 7 1 0 -0.083045 -1.143858 -1.830803 8 8 0 -1.981944 -2.206624 -0.081172 9 8 0 -1.905399 2.272806 0.047976 10 6 0 2.332972 -0.801985 -0.606576 11 6 0 2.359601 0.753917 -0.561372 12 6 0 1.062476 1.275354 0.120669 13 6 0 0.942609 0.610060 1.474117 14 6 0 0.919686 -0.728436 1.435139 15 6 0 1.018014 -1.317535 0.045046 16 1 0 3.227087 1.112546 0.000880 17 1 0 2.436627 1.174607 -1.571291 18 1 0 2.396995 -1.165741 -1.639264 19 1 0 3.186942 -1.222065 -0.066629 20 1 0 0.884348 1.193508 2.388497 21 1 0 0.840609 -1.361826 2.314022 22 1 0 0.972943 -2.409275 0.046341 23 1 0 1.054703 2.366066 0.185510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521027 0.000000 3 C 2.418671 1.539287 0.000000 4 C 2.297506 2.418682 1.520996 0.000000 5 O 1.390156 2.383425 2.383379 1.390110 0.000000 6 H 2.130921 1.095881 2.210532 3.169002 3.094633 7 H 3.168692 2.210425 1.095869 2.131018 3.094435 8 O 3.425136 3.594576 2.453945 1.197580 2.260134 9 O 1.197569 2.453989 3.594569 3.425114 2.260152 10 C 4.315290 2.935178 2.493899 3.878725 4.683588 11 C 3.878723 2.493745 2.935252 4.315174 4.683526 12 C 2.560601 1.559524 2.534897 3.537802 3.514857 13 C 2.990866 2.490070 2.874320 3.466887 3.515252 14 C 3.467375 2.874379 2.490041 2.990452 3.515330 15 C 3.538036 2.534830 1.559481 2.560446 3.514943 16 H 4.708974 3.454100 3.940483 5.247889 5.558774 17 H 4.151384 2.711803 3.310436 4.755460 5.070829 18 H 4.755838 3.310702 2.712352 4.151915 5.071294 19 H 5.247884 3.940289 3.454148 4.708775 5.558656 20 H 3.495545 3.337899 3.882868 4.253108 4.051648 21 H 4.253696 3.882943 3.337824 3.495071 4.051784 22 H 4.351948 3.482567 2.184841 2.821443 4.026257 23 H 2.821400 2.184808 3.482568 4.351628 4.026015 6 7 8 9 10 6 H 0.000000 7 H 2.394143 0.000000 8 O 4.304408 2.792221 0.000000 9 O 2.791947 4.303996 4.481945 0.000000 10 C 3.343399 2.729972 4.568102 5.276985 0.000000 11 C 2.729608 3.343579 5.276780 4.568212 1.556786 12 C 2.182043 3.312559 4.629622 3.131849 2.541335 13 C 3.441553 3.879522 4.348062 3.593014 2.873372 14 C 3.879533 3.441573 3.592171 4.348883 2.484228 15 C 3.312427 2.182042 3.131479 4.630001 1.555479 16 H 3.715959 4.404928 6.177185 5.262208 2.198607 17 H 2.486679 3.433857 5.759943 4.762485 2.201893 18 H 3.434028 2.487521 4.763002 5.760293 1.096750 19 H 4.404693 3.716348 5.261839 6.177314 1.094201 20 H 4.252134 4.919514 5.086825 3.798106 3.879557 21 H 4.919543 4.252085 3.797031 5.087836 3.327231 22 H 4.204646 2.498012 2.964571 5.496066 2.204395 23 H 2.497955 4.204706 5.495619 2.964763 3.506839 11 12 13 14 15 11 C 0.000000 12 C 1.555510 0.000000 13 C 2.484307 1.512880 0.000000 14 C 2.873462 2.400707 1.339260 0.000000 15 C 2.541360 2.594373 2.400741 1.512966 0.000000 16 H 1.094200 2.174028 2.764373 3.281830 3.284394 17 H 1.096745 2.182012 3.438796 3.867985 3.291775 18 H 2.201893 3.291998 3.868055 3.438841 2.182092 19 H 2.198583 3.284135 3.281405 2.763951 2.173898 20 H 3.327362 2.276284 1.086230 2.145696 3.437291 21 H 3.879639 3.437257 2.145735 1.086219 2.276332 22 H 3.506838 3.686466 3.340037 2.181012 1.092670 23 H 2.204454 1.092665 2.180969 3.340021 3.686461 16 17 18 19 20 16 H 0.000000 17 H 1.760795 0.000000 18 H 2.927408 2.341670 0.000000 19 H 2.335932 2.927630 1.760786 0.000000 20 H 3.345996 4.253216 4.906833 4.143016 0.000000 21 H 4.143479 4.906774 4.253146 3.345491 2.556794 22 H 4.181680 4.195630 2.532896 2.514760 4.298091 23 H 2.514886 2.532912 4.195856 4.181472 2.501411 21 22 23 21 H 0.000000 22 H 2.501407 0.000000 23 H 4.298090 4.778067 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.480099 1.148665 -0.180491 2 6 0 -0.127383 0.769797 -0.763709 3 6 0 -0.127286 -0.769490 -0.764059 4 6 0 -1.479710 -1.148842 -0.180563 5 8 0 -2.205534 -0.000248 0.113237 6 1 0 -0.062322 1.197531 -1.770568 7 1 0 -0.062348 -1.196612 -1.771172 8 8 0 -1.923658 -2.241157 0.029092 9 8 0 -1.924524 2.240788 0.029096 10 6 0 2.360096 -0.777926 -0.584070 11 6 0 2.359841 0.778860 -0.583724 12 6 0 1.061033 1.297253 0.097436 13 6 0 0.967203 0.669267 1.470620 14 6 0 0.967407 -0.669993 1.470232 15 6 0 1.061371 -1.297119 0.096569 16 1 0 3.226784 1.168472 -0.041612 17 1 0 2.418774 1.171540 -1.606064 18 1 0 2.419580 -1.170129 -1.606566 19 1 0 3.226983 -1.167461 -0.041810 20 1 0 0.908366 1.277728 2.368511 21 1 0 0.908778 -1.279065 2.367709 22 1 0 1.035519 -2.388983 0.129617 23 1 0 1.034770 2.389084 0.131108 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2841247 0.8931003 0.6622150 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 830.1592011028 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=274985880. SCF Done: E(RB3LYP) = -612.758290209 A.U. after 8 cycles Convg = 0.3220D-08 -V/T = 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026365 -0.000005755 0.000007631 2 6 -0.000039319 0.000038331 0.000020580 3 6 0.000006000 -0.000015278 0.000016830 4 6 0.000009259 -0.000020152 -0.000015555 5 8 -0.000020007 0.000013061 0.000009570 6 1 -0.000003590 -0.000008958 0.000004004 7 1 -0.000013360 -0.000006055 -0.000000592 8 8 0.000002056 0.000011008 0.000016909 9 8 -0.000000690 -0.000003624 0.000014574 10 6 -0.000022653 -0.000018441 -0.000001600 11 6 -0.000035842 0.000020788 0.000010701 12 6 0.000022086 0.000003560 -0.000074302 13 6 0.000017137 -0.000011656 0.000044695 14 6 0.000015552 -0.000006880 -0.000005394 15 6 0.000034653 0.000003433 -0.000017220 16 1 0.000000153 -0.000001315 -0.000008920 17 1 0.000002452 -0.000000928 -0.000010420 18 1 -0.000005359 0.000001176 -0.000008711 19 1 0.000003753 0.000002246 -0.000013728 20 1 -0.000003146 0.000002247 -0.000005970 21 1 -0.000005684 -0.000000344 0.000001522 22 1 0.000001212 -0.000000073 0.000006636 23 1 0.000008972 0.000003610 0.000008762 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074302 RMS 0.000017408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000034677 RMS 0.000005451 Search for a local minimum. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 DE= -1.33D-07 DEPred=-1.41D-07 R= 9.46D-01 Trust test= 9.46D-01 RLast= 6.81D-03 DXMaxT set to 9.73D-01 ITU= 0 0 1 1 1 1 1 0 1 1 1 0 -1 0 -1 0 1 1 1 0 Eigenvalues --- 0.00163 0.00624 0.00741 0.01583 0.01941 Eigenvalues --- 0.02090 0.02337 0.02607 0.02815 0.03241 Eigenvalues --- 0.03307 0.03797 0.03900 0.04337 0.04436 Eigenvalues --- 0.04545 0.04785 0.05219 0.05541 0.05814 Eigenvalues --- 0.06493 0.07280 0.07312 0.07385 0.07524 Eigenvalues --- 0.08046 0.08615 0.08908 0.09305 0.09574 Eigenvalues --- 0.11511 0.12445 0.14017 0.15889 0.16057 Eigenvalues --- 0.17340 0.18457 0.21849 0.24626 0.24980 Eigenvalues --- 0.25380 0.27056 0.27252 0.28220 0.29701 Eigenvalues --- 0.30492 0.32077 0.32968 0.33849 0.34013 Eigenvalues --- 0.34207 0.34304 0.34804 0.35181 0.35231 Eigenvalues --- 0.35288 0.37839 0.40674 0.42051 0.44855 Eigenvalues --- 0.52738 1.03939 1.04416 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.36893453D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.47280 -0.48231 -0.14440 0.23189 -0.07798 Iteration 1 RMS(Cart)= 0.00018521 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87432 -0.00002 0.00001 -0.00006 -0.00005 2.87428 R2 2.62701 0.00000 -0.00005 0.00002 -0.00003 2.62699 R3 2.26308 0.00000 0.00000 0.00000 0.00000 2.26308 R4 2.90883 0.00002 0.00014 -0.00001 0.00013 2.90896 R5 2.07092 0.00000 -0.00004 0.00003 -0.00001 2.07090 R6 2.94707 0.00000 0.00000 -0.00004 -0.00004 2.94704 R7 2.87427 -0.00001 -0.00002 -0.00001 -0.00003 2.87424 R8 2.07089 0.00000 -0.00002 0.00002 0.00001 2.07090 R9 2.94699 0.00000 0.00004 0.00000 0.00004 2.94703 R10 4.12875 0.00000 -0.00001 0.00005 0.00004 4.12879 R11 2.62693 0.00002 0.00003 0.00003 0.00005 2.62698 R12 2.26310 -0.00001 0.00000 -0.00001 -0.00001 2.26309 R13 4.12346 0.00000 0.00012 -0.00010 0.00002 4.12348 R14 4.12346 0.00000 0.00005 -0.00003 0.00002 4.12348 R15 2.94190 0.00002 -0.00002 0.00005 0.00003 2.94192 R16 2.93943 -0.00002 -0.00005 -0.00004 -0.00009 2.93934 R17 2.07256 0.00000 0.00001 0.00000 0.00001 2.07256 R18 2.06774 0.00000 0.00000 0.00000 0.00000 2.06774 R19 2.93949 -0.00003 -0.00008 -0.00005 -0.00013 2.93936 R20 2.06774 0.00000 0.00000 0.00000 0.00000 2.06774 R21 2.07255 0.00000 0.00002 0.00000 0.00002 2.07256 R22 2.85893 0.00003 0.00017 0.00001 0.00018 2.85911 R23 2.06484 0.00000 0.00000 0.00000 0.00001 2.06484 R24 2.53084 0.00000 0.00000 -0.00001 -0.00001 2.53083 R25 2.05268 0.00000 0.00000 -0.00001 -0.00001 2.05267 R26 2.85909 0.00001 0.00001 0.00001 0.00001 2.85910 R27 2.05266 0.00000 0.00001 0.00000 0.00001 2.05266 R28 2.06485 0.00000 -0.00001 0.00001 0.00000 2.06485 A1 1.91691 0.00001 0.00002 0.00000 0.00002 1.91694 A2 2.24503 0.00000 -0.00004 0.00003 -0.00001 2.24502 A3 2.12123 -0.00001 0.00002 -0.00003 -0.00001 2.12122 A4 1.82268 0.00000 -0.00003 0.00002 -0.00001 1.82268 A5 1.88375 0.00000 0.00011 0.00002 0.00013 1.88388 A6 1.96248 0.00000 -0.00002 0.00000 -0.00002 1.96246 A7 1.97153 0.00000 -0.00014 0.00001 -0.00013 1.97141 A8 1.91590 0.00000 -0.00004 0.00001 -0.00003 1.91587 A9 1.82272 0.00000 -0.00002 -0.00001 -0.00003 1.82269 A10 1.97139 0.00000 0.00001 0.00003 0.00003 1.97143 A11 1.91586 0.00000 0.00000 0.00001 0.00001 1.91587 A12 2.40563 0.00000 0.00000 0.00000 0.00000 2.40562 A13 1.88393 0.00000 -0.00005 -0.00001 -0.00007 1.88386 A14 1.96237 0.00000 0.00004 0.00002 0.00007 1.96243 A15 1.70262 0.00000 0.00002 -0.00003 -0.00001 1.70261 A16 1.62629 0.00000 0.00002 0.00003 0.00004 1.62633 A17 1.91693 0.00000 0.00000 0.00000 0.00001 1.91694 A18 2.24499 0.00001 0.00001 0.00002 0.00003 2.24502 A19 2.12125 -0.00001 -0.00001 -0.00003 -0.00004 2.12122 A20 1.94523 0.00000 0.00002 -0.00002 0.00000 1.94523 A21 1.91086 0.00000 0.00001 -0.00001 0.00000 1.91086 A22 1.93673 0.00000 0.00001 -0.00002 -0.00001 1.93672 A23 1.93480 0.00000 0.00001 -0.00002 -0.00002 1.93478 A24 1.91120 0.00000 -0.00003 0.00002 -0.00001 1.91120 A25 1.90266 0.00000 0.00002 0.00004 0.00006 1.90272 A26 1.86685 0.00000 -0.00003 0.00000 -0.00002 1.86683 A27 1.91081 0.00001 0.00003 0.00001 0.00005 1.91085 A28 1.93483 0.00000 0.00000 -0.00004 -0.00004 1.93479 A29 1.93674 0.00000 0.00000 -0.00002 -0.00002 1.93671 A30 1.90280 0.00000 -0.00004 0.00000 -0.00003 1.90276 A31 1.91106 0.00000 0.00005 0.00004 0.00009 1.91116 A32 1.86687 0.00000 -0.00004 0.00000 -0.00005 1.86682 A33 1.85643 0.00000 0.00012 0.00001 0.00013 1.85656 A34 1.88972 0.00000 -0.00008 -0.00005 -0.00013 1.88958 A35 1.91416 0.00000 0.00020 -0.00004 0.00016 1.91433 A36 1.61056 0.00000 0.00013 0.00004 0.00016 1.61072 A37 2.38348 0.00000 -0.00013 -0.00002 -0.00015 2.38333 A38 1.63051 0.00000 0.00028 -0.00009 0.00020 1.63070 A39 1.88695 0.00000 -0.00004 0.00004 -0.00001 1.88695 A40 1.94612 0.00000 -0.00001 0.00002 0.00001 1.94613 A41 1.96635 0.00000 -0.00018 0.00002 -0.00015 1.96619 A42 1.99854 -0.00001 0.00000 -0.00001 -0.00001 1.99853 A43 2.11897 0.00000 -0.00006 0.00000 -0.00005 2.11891 A44 2.16567 0.00001 0.00006 0.00001 0.00007 2.16574 A45 1.99849 0.00000 0.00000 0.00002 0.00001 1.99850 A46 2.16576 0.00000 -0.00003 0.00001 -0.00002 2.16574 A47 2.11893 0.00000 0.00004 -0.00002 0.00001 2.11894 A48 1.85666 0.00000 0.00001 -0.00005 -0.00004 1.85662 A49 1.88965 0.00000 -0.00005 0.00000 -0.00006 1.88959 A50 1.61086 0.00000 0.00002 -0.00010 -0.00008 1.61079 A51 2.38339 0.00000 -0.00007 0.00001 -0.00005 2.38334 A52 1.63056 0.00000 -0.00001 0.00007 0.00005 1.63062 A53 1.88682 0.00000 0.00006 0.00003 0.00009 1.88691 A54 1.94607 0.00000 0.00003 0.00003 0.00005 1.94612 A55 1.96629 -0.00001 -0.00002 -0.00004 -0.00005 1.96624 D1 -0.01318 -0.00001 -0.00013 -0.00029 -0.00042 -0.01360 D2 2.08891 -0.00001 -0.00025 -0.00025 -0.00051 2.08840 D3 -2.08946 0.00000 -0.00006 -0.00031 -0.00037 -2.08983 D4 3.12414 0.00000 -0.00012 -0.00029 -0.00041 3.12373 D5 -1.05696 0.00000 -0.00024 -0.00025 -0.00049 -1.05745 D6 1.04786 0.00000 -0.00005 -0.00031 -0.00036 1.04750 D7 0.02306 0.00000 0.00004 0.00030 0.00033 0.02340 D8 -3.11461 0.00000 0.00003 0.00029 0.00032 -3.11429 D9 -0.00035 0.00000 0.00016 0.00018 0.00034 -0.00001 D10 2.04218 0.00000 0.00009 0.00017 0.00026 2.04244 D11 -2.10782 0.00000 0.00012 0.00015 0.00027 -2.10755 D12 -2.07906 0.00000 0.00014 0.00026 0.00040 -2.07867 D13 -2.04271 0.00000 0.00012 0.00013 0.00025 -2.04246 D14 -0.00018 0.00000 0.00005 0.00012 0.00017 -0.00001 D15 2.13300 0.00000 0.00008 0.00011 0.00018 2.13318 D16 2.16176 0.00000 0.00010 0.00021 0.00031 2.16207 D17 2.10725 0.00001 0.00010 0.00020 0.00030 2.10755 D18 -2.13340 0.00000 0.00003 0.00019 0.00022 -2.13318 D19 -0.00022 0.00000 0.00006 0.00017 0.00023 0.00001 D20 0.02853 0.00001 0.00008 0.00028 0.00036 0.02889 D21 3.09688 0.00000 -0.00018 -0.00008 -0.00027 3.09661 D22 1.07247 0.00000 -0.00015 -0.00011 -0.00026 1.07220 D23 -1.07948 0.00000 -0.00001 -0.00008 -0.00009 -1.07957 D24 1.07602 0.00000 -0.00011 -0.00012 -0.00023 1.07579 D25 -0.94839 0.00000 -0.00008 -0.00014 -0.00022 -0.94862 D26 -3.10034 0.00000 0.00006 -0.00011 -0.00005 -3.10039 D27 0.01378 0.00000 -0.00015 -0.00002 -0.00017 0.01361 D28 -3.12362 0.00000 -0.00013 0.00007 -0.00006 -3.12368 D29 -2.08825 0.00000 -0.00013 -0.00003 -0.00016 -2.08841 D30 1.05753 0.00000 -0.00011 0.00006 -0.00005 1.05748 D31 2.08998 0.00000 -0.00014 0.00000 -0.00014 2.08984 D32 -1.04742 0.00000 -0.00012 0.00009 -0.00003 -1.04745 D33 2.52222 0.00000 -0.00014 -0.00005 -0.00019 2.52203 D34 -0.61518 0.00000 -0.00012 0.00004 -0.00008 -0.61527 D35 -1.07564 0.00000 -0.00001 -0.00013 -0.00014 -1.07578 D36 0.94870 0.00000 0.00004 -0.00012 -0.00008 0.94862 D37 -3.09646 0.00000 -0.00001 -0.00014 -0.00015 -3.09661 D38 -1.07212 0.00000 0.00003 -0.00013 -0.00009 -1.07221 D39 -0.02330 0.00000 0.00007 -0.00017 -0.00010 -0.02340 D40 3.11445 0.00000 0.00006 -0.00025 -0.00020 3.11425 D41 0.00020 0.00000 -0.00013 0.00005 -0.00008 0.00012 D42 2.10010 0.00000 -0.00016 0.00004 -0.00012 2.09998 D43 -2.11121 -0.00001 -0.00022 0.00000 -0.00022 -2.11142 D44 2.11182 0.00000 -0.00015 0.00005 -0.00010 2.11172 D45 -2.07146 0.00000 -0.00018 0.00004 -0.00014 -2.07160 D46 0.00041 0.00000 -0.00024 0.00000 -0.00024 0.00018 D47 -2.09954 0.00000 -0.00017 0.00002 -0.00015 -2.09969 D48 0.00036 0.00000 -0.00020 0.00001 -0.00018 0.00018 D49 2.07224 -0.00001 -0.00026 -0.00003 -0.00028 2.07196 D50 1.07235 0.00000 0.00006 -0.00002 0.00005 1.07240 D51 1.50778 0.00000 0.00006 -0.00003 0.00002 1.50781 D52 -0.95389 0.00000 0.00009 0.00000 0.00009 -0.95380 D53 -3.12448 0.00000 0.00005 0.00000 0.00005 -3.12442 D54 -1.05467 0.00000 0.00006 0.00001 0.00007 -1.05460 D55 -0.61923 0.00000 0.00005 -0.00001 0.00004 -0.61919 D56 -3.08091 0.00000 0.00009 0.00002 0.00011 -3.08080 D57 1.03169 0.00000 0.00005 0.00003 0.00007 1.03177 D58 -3.09159 0.00000 0.00009 -0.00003 0.00006 -3.09152 D59 -2.65615 0.00000 0.00009 -0.00005 0.00004 -2.65611 D60 1.16536 0.00000 0.00012 -0.00002 0.00011 1.16546 D61 -1.00523 0.00000 0.00008 -0.00001 0.00007 -1.00516 D62 -1.07267 0.00000 0.00011 -0.00002 0.00010 -1.07257 D63 -1.50806 0.00000 0.00016 -0.00007 0.00009 -1.50797 D64 0.95361 0.00000 0.00006 -0.00006 0.00001 0.95361 D65 3.12439 0.00000 -0.00020 0.00001 -0.00019 3.12420 D66 3.09118 0.00000 0.00012 0.00002 0.00014 3.09131 D67 2.65579 0.00000 0.00016 -0.00003 0.00013 2.65592 D68 -1.16574 0.00000 0.00007 -0.00002 0.00005 -1.16569 D69 1.00504 0.00000 -0.00019 0.00004 -0.00015 1.00490 D70 1.05423 0.00000 0.00016 -0.00001 0.00016 1.05439 D71 0.61884 0.00000 0.00021 -0.00006 0.00015 0.61899 D72 3.08050 0.00000 0.00011 -0.00004 0.00007 3.08057 D73 -1.03190 0.00000 -0.00015 0.00002 -0.00013 -1.03203 D74 0.99795 0.00000 0.00007 0.00002 0.00010 0.99805 D75 -2.14650 0.00001 0.00035 0.00012 0.00046 -2.14604 D76 0.98268 0.00000 0.00005 0.00011 0.00015 0.98283 D77 -2.16177 0.00000 0.00032 0.00020 0.00052 -2.16125 D78 -1.00653 0.00000 0.00000 0.00002 0.00002 -1.00652 D79 2.13221 0.00001 0.00027 0.00011 0.00038 2.13259 D80 3.11803 0.00000 0.00016 -0.00005 0.00011 3.11814 D81 -0.02642 0.00001 0.00043 0.00005 0.00048 -0.02594 D82 -0.00005 0.00000 0.00003 0.00003 0.00006 0.00001 D83 3.13863 0.00000 0.00030 0.00009 0.00039 3.13902 D84 -3.13870 0.00000 -0.00026 -0.00006 -0.00032 -3.13902 D85 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 D86 -0.99799 0.00000 -0.00008 0.00000 -0.00007 -0.99806 D87 -0.98283 -0.00001 -0.00012 0.00008 -0.00004 -0.98287 D88 1.00665 0.00000 -0.00006 -0.00004 -0.00010 1.00655 D89 -3.11810 0.00000 0.00000 0.00000 0.00000 -3.11810 D90 2.14643 0.00000 -0.00034 -0.00006 -0.00040 2.14603 D91 2.16159 -0.00001 -0.00039 0.00002 -0.00037 2.16123 D92 -2.13211 -0.00001 -0.00033 -0.00010 -0.00043 -2.13254 D93 0.02632 0.00000 -0.00026 -0.00006 -0.00033 0.02599 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001482 0.001800 YES RMS Displacement 0.000185 0.001200 YES Predicted change in Energy=-3.152980D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.521 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3902 -DE/DX = 0.0 ! ! R3 R(1,9) 1.1976 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5393 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0959 -DE/DX = 0.0 ! ! R6 R(2,12) 1.5595 -DE/DX = 0.0 ! ! R7 R(3,4) 1.521 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0959 -DE/DX = 0.0 ! ! R9 R(3,15) 1.5595 -DE/DX = 0.0 ! ! R10 R(3,22) 2.1848 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3901 -DE/DX = 0.0 ! ! R12 R(4,8) 1.1976 -DE/DX = 0.0 ! ! R13 R(6,12) 2.182 -DE/DX = 0.0 ! ! R14 R(7,15) 2.182 -DE/DX = 0.0 ! ! R15 R(10,11) 1.5568 -DE/DX = 0.0 ! ! R16 R(10,15) 1.5555 -DE/DX = 0.0 ! ! R17 R(10,18) 1.0967 -DE/DX = 0.0 ! ! R18 R(10,19) 1.0942 -DE/DX = 0.0 ! ! R19 R(11,12) 1.5555 -DE/DX = 0.0 ! ! R20 R(11,16) 1.0942 -DE/DX = 0.0 ! ! R21 R(11,17) 1.0967 -DE/DX = 0.0 ! ! R22 R(12,13) 1.5129 -DE/DX = 0.0 ! ! R23 R(12,23) 1.0927 -DE/DX = 0.0 ! ! R24 R(13,14) 1.3393 -DE/DX = 0.0 ! ! R25 R(13,20) 1.0862 -DE/DX = 0.0 ! ! R26 R(14,15) 1.513 -DE/DX = 0.0 ! ! R27 R(14,21) 1.0862 -DE/DX = 0.0 ! ! R28 R(15,22) 1.0927 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.8311 -DE/DX = 0.0 ! ! A2 A(2,1,9) 128.6308 -DE/DX = 0.0 ! ! A3 A(5,1,9) 121.5376 -DE/DX = 0.0 ! ! A4 A(1,2,3) 104.432 -DE/DX = 0.0 ! ! A5 A(1,2,6) 107.9308 -DE/DX = 0.0 ! ! A6 A(1,2,12) 112.4416 -DE/DX = 0.0 ! ! A7 A(3,2,6) 112.9606 -DE/DX = 0.0 ! ! A8 A(3,2,12) 109.7729 -DE/DX = 0.0 ! ! A9 A(2,3,4) 104.4341 -DE/DX = 0.0 ! ! A10 A(2,3,7) 112.9526 -DE/DX = 0.0 ! ! A11 A(2,3,15) 109.7709 -DE/DX = 0.0 ! ! A12 A(2,3,22) 137.8322 -DE/DX = 0.0 ! ! A13 A(4,3,7) 107.941 -DE/DX = 0.0 ! ! A14 A(4,3,15) 112.4354 -DE/DX = 0.0 ! ! A15 A(4,3,22) 97.5528 -DE/DX = 0.0 ! ! A16 A(7,3,22) 93.1796 -DE/DX = 0.0 ! ! A17 A(3,4,5) 109.8323 -DE/DX = 0.0 ! ! A18 A(3,4,8) 128.6284 -DE/DX = 0.0 ! ! A19 A(5,4,8) 121.5389 -DE/DX = 0.0 ! ! A20 A(1,5,4) 111.4537 -DE/DX = 0.0 ! ! A21 A(11,10,15) 109.4844 -DE/DX = 0.0 ! ! A22 A(11,10,18) 110.9664 -DE/DX = 0.0 ! ! A23 A(11,10,19) 110.8559 -DE/DX = 0.0 ! ! A24 A(15,10,18) 109.5039 -DE/DX = 0.0 ! ! A25 A(15,10,19) 109.0143 -DE/DX = 0.0 ! ! A26 A(18,10,19) 106.9626 -DE/DX = 0.0 ! ! A27 A(10,11,12) 109.4811 -DE/DX = 0.0 ! ! A28 A(10,11,16) 110.8579 -DE/DX = 0.0 ! ! A29 A(10,11,17) 110.9667 -DE/DX = 0.0 ! ! A30 A(12,11,16) 109.0223 -DE/DX = 0.0 ! ! A31 A(12,11,17) 109.4958 -DE/DX = 0.0 ! ! A32 A(16,11,17) 106.9638 -DE/DX = 0.0 ! ! A33 A(2,12,11) 106.3655 -DE/DX = 0.0 ! ! A34 A(2,12,13) 108.2729 -DE/DX = 0.0 ! ! A35 A(2,12,23) 109.6734 -DE/DX = 0.0 ! ! A36 A(6,12,11) 92.2781 -DE/DX = 0.0 ! ! A37 A(6,12,13) 136.5631 -DE/DX = 0.0 ! ! A38 A(6,12,23) 93.4211 -DE/DX = 0.0 ! ! A39 A(11,12,13) 108.1145 -DE/DX = 0.0 ! ! A40 A(11,12,23) 111.5044 -DE/DX = 0.0 ! ! A41 A(13,12,23) 112.6633 -DE/DX = 0.0 ! ! A42 A(12,13,14) 114.5081 -DE/DX = 0.0 ! ! A43 A(12,13,20) 121.4078 -DE/DX = 0.0 ! ! A44 A(14,13,20) 124.0839 -DE/DX = 0.0 ! ! A45 A(13,14,15) 114.5051 -DE/DX = 0.0 ! ! A46 A(13,14,21) 124.0889 -DE/DX = 0.0 ! ! A47 A(15,14,21) 121.4058 -DE/DX = 0.0 ! ! A48 A(3,15,10) 106.3786 -DE/DX = 0.0 ! ! A49 A(3,15,14) 108.2689 -DE/DX = 0.0 ! ! A50 A(7,15,10) 92.2958 -DE/DX = 0.0 ! ! A51 A(7,15,14) 136.5582 -DE/DX = 0.0 ! ! A52 A(7,15,22) 93.4244 -DE/DX = 0.0 ! ! A53 A(10,15,14) 108.1067 -DE/DX = 0.0 ! ! A54 A(10,15,22) 111.5016 -DE/DX = 0.0 ! ! A55 A(14,15,22) 112.6602 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -0.7552 -DE/DX = 0.0 ! ! D2 D(5,1,2,6) 119.6856 -DE/DX = 0.0 ! ! D3 D(5,1,2,12) -119.7171 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) 178.9999 -DE/DX = 0.0 ! ! D5 D(9,1,2,6) -60.5593 -DE/DX = 0.0 ! ! D6 D(9,1,2,12) 60.038 -DE/DX = 0.0 ! ! D7 D(2,1,5,4) 1.3214 -DE/DX = 0.0 ! ! D8 D(9,1,5,4) -178.4541 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0198 -DE/DX = 0.0 ! ! D10 D(1,2,3,7) 117.0085 -DE/DX = 0.0 ! ! D11 D(1,2,3,15) -120.7692 -DE/DX = 0.0 ! ! D12 D(1,2,3,22) -119.1216 -DE/DX = 0.0 ! ! D13 D(6,2,3,4) -117.0386 -DE/DX = 0.0 ! ! D14 D(6,2,3,7) -0.0103 -DE/DX = 0.0 ! ! D15 D(6,2,3,15) 122.212 -DE/DX = 0.0 ! ! D16 D(6,2,3,22) 123.8596 -DE/DX = 0.0 ! ! D17 D(12,2,3,4) 120.7367 -DE/DX = 0.0 ! ! D18 D(12,2,3,7) -122.235 -DE/DX = 0.0 ! ! D19 D(12,2,3,15) -0.0127 -DE/DX = 0.0 ! ! D20 D(12,2,3,22) 1.6349 -DE/DX = 0.0 ! ! D21 D(1,2,12,11) 177.4381 -DE/DX = 0.0 ! ! D22 D(1,2,12,13) 61.4478 -DE/DX = 0.0 ! ! D23 D(1,2,12,23) -61.8496 -DE/DX = 0.0 ! ! D24 D(3,2,12,11) 61.6515 -DE/DX = 0.0 ! ! D25 D(3,2,12,13) -54.3389 -DE/DX = 0.0 ! ! D26 D(3,2,12,23) -177.6363 -DE/DX = 0.0 ! ! D27 D(2,3,4,5) 0.7895 -DE/DX = 0.0 ! ! D28 D(2,3,4,8) -178.9704 -DE/DX = 0.0 ! ! D29 D(7,3,4,5) -119.6482 -DE/DX = 0.0 ! ! D30 D(7,3,4,8) 60.592 -DE/DX = 0.0 ! ! D31 D(15,3,4,5) 119.747 -DE/DX = 0.0 ! ! D32 D(15,3,4,8) -60.0128 -DE/DX = 0.0 ! ! D33 D(22,3,4,5) 144.5124 -DE/DX = 0.0 ! ! D34 D(22,3,4,8) -35.2475 -DE/DX = 0.0 ! ! D35 D(2,3,15,10) -61.6295 -DE/DX = 0.0 ! ! D36 D(2,3,15,14) 54.3565 -DE/DX = 0.0 ! ! D37 D(4,3,15,10) -177.4138 -DE/DX = 0.0 ! ! D38 D(4,3,15,14) -61.4278 -DE/DX = 0.0 ! ! D39 D(3,4,5,1) -1.3351 -DE/DX = 0.0 ! ! D40 D(8,4,5,1) 178.4448 -DE/DX = 0.0 ! ! D41 D(15,10,11,12) 0.0116 -DE/DX = 0.0 ! ! D42 D(15,10,11,16) 120.327 -DE/DX = 0.0 ! ! D43 D(15,10,11,17) -120.9632 -DE/DX = 0.0 ! ! D44 D(18,10,11,12) 120.9985 -DE/DX = 0.0 ! ! D45 D(18,10,11,16) -118.6862 -DE/DX = 0.0 ! ! D46 D(18,10,11,17) 0.0237 -DE/DX = 0.0 ! ! D47 D(19,10,11,12) -120.2946 -DE/DX = 0.0 ! ! D48 D(19,10,11,16) 0.0207 -DE/DX = 0.0 ! ! D49 D(19,10,11,17) 118.7306 -DE/DX = 0.0 ! ! D50 D(11,10,15,3) 61.4412 -DE/DX = 0.0 ! ! D51 D(11,10,15,7) 86.3897 -DE/DX = 0.0 ! ! D52 D(11,10,15,14) -54.6539 -DE/DX = 0.0 ! ! D53 D(11,10,15,22) -179.0192 -DE/DX = 0.0 ! ! D54 D(18,10,15,3) -60.428 -DE/DX = 0.0 ! ! D55 D(18,10,15,7) -35.4795 -DE/DX = 0.0 ! ! D56 D(18,10,15,14) -176.5231 -DE/DX = 0.0 ! ! D57 D(18,10,15,22) 59.1116 -DE/DX = 0.0 ! ! D58 D(19,10,15,3) -177.1349 -DE/DX = 0.0 ! ! D59 D(19,10,15,7) -152.1864 -DE/DX = 0.0 ! ! D60 D(19,10,15,14) 66.77 -DE/DX = 0.0 ! ! D61 D(19,10,15,22) -57.5953 -DE/DX = 0.0 ! ! D62 D(10,11,12,2) -61.4593 -DE/DX = 0.0 ! ! D63 D(10,11,12,6) -86.4052 -DE/DX = 0.0 ! ! D64 D(10,11,12,13) 54.6376 -DE/DX = 0.0 ! ! D65 D(10,11,12,23) 179.0141 -DE/DX = 0.0 ! ! D66 D(16,11,12,2) 177.1114 -DE/DX = 0.0 ! ! D67 D(16,11,12,6) 152.1655 -DE/DX = 0.0 ! ! D68 D(16,11,12,13) -66.7917 -DE/DX = 0.0 ! ! D69 D(16,11,12,23) 57.5848 -DE/DX = 0.0 ! ! D70 D(17,11,12,2) 60.403 -DE/DX = 0.0 ! ! D71 D(17,11,12,6) 35.4571 -DE/DX = 0.0 ! ! D72 D(17,11,12,13) 176.4999 -DE/DX = 0.0 ! ! D73 D(17,11,12,23) -59.1236 -DE/DX = 0.0 ! ! D74 D(2,12,13,14) 57.1781 -DE/DX = 0.0 ! ! D75 D(2,12,13,20) -122.9854 -DE/DX = 0.0 ! ! D76 D(6,12,13,14) 56.3033 -DE/DX = 0.0 ! ! D77 D(6,12,13,20) -123.8602 -DE/DX = 0.0 ! ! D78 D(11,12,13,14) -57.6701 -DE/DX = 0.0 ! ! D79 D(11,12,13,20) 122.1664 -DE/DX = 0.0 ! ! D80 D(23,12,13,14) 178.6497 -DE/DX = 0.0 ! ! D81 D(23,12,13,20) -1.5138 -DE/DX = 0.0 ! ! D82 D(12,13,14,15) -0.0027 -DE/DX = 0.0 ! ! D83 D(12,13,14,21) 179.8304 -DE/DX = 0.0 ! ! D84 D(20,13,14,15) -179.8342 -DE/DX = 0.0 ! ! D85 D(20,13,14,21) -0.0012 -DE/DX = 0.0 ! ! D86 D(13,14,15,3) -57.1806 -DE/DX = 0.0 ! ! D87 D(13,14,15,7) -56.3118 -DE/DX = 0.0 ! ! D88 D(13,14,15,10) 57.677 -DE/DX = 0.0 ! ! D89 D(13,14,15,22) -178.6541 -DE/DX = 0.0 ! ! D90 D(21,14,15,3) 122.9814 -DE/DX = 0.0 ! ! D91 D(21,14,15,7) 123.8502 -DE/DX = 0.0 ! ! D92 D(21,14,15,10) -122.161 -DE/DX = 0.0 ! ! D93 D(21,14,15,22) 1.5079 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.477610 1.179485 -0.188283 2 6 0 -0.125263 0.793744 -0.767837 3 6 0 -0.151747 -0.744666 -0.812543 4 6 0 -1.516902 -1.116729 -0.254556 5 8 0 -2.225989 0.035567 0.064528 6 1 0 -0.041675 1.248917 -1.761209 7 1 0 -0.083045 -1.143858 -1.830803 8 8 0 -1.981944 -2.206624 -0.081172 9 8 0 -1.905399 2.272806 0.047976 10 6 0 2.332972 -0.801985 -0.606576 11 6 0 2.359601 0.753917 -0.561372 12 6 0 1.062476 1.275354 0.120669 13 6 0 0.942609 0.610060 1.474117 14 6 0 0.919686 -0.728436 1.435139 15 6 0 1.018014 -1.317535 0.045046 16 1 0 3.227087 1.112546 0.000880 17 1 0 2.436627 1.174607 -1.571291 18 1 0 2.396995 -1.165741 -1.639264 19 1 0 3.186942 -1.222065 -0.066629 20 1 0 0.884348 1.193508 2.388497 21 1 0 0.840609 -1.361826 2.314022 22 1 0 0.972943 -2.409275 0.046341 23 1 0 1.054703 2.366066 0.185510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521027 0.000000 3 C 2.418671 1.539287 0.000000 4 C 2.297506 2.418682 1.520996 0.000000 5 O 1.390156 2.383425 2.383379 1.390110 0.000000 6 H 2.130921 1.095881 2.210532 3.169002 3.094633 7 H 3.168692 2.210425 1.095869 2.131018 3.094435 8 O 3.425136 3.594576 2.453945 1.197580 2.260134 9 O 1.197569 2.453989 3.594569 3.425114 2.260152 10 C 4.315290 2.935178 2.493899 3.878725 4.683588 11 C 3.878723 2.493745 2.935252 4.315174 4.683526 12 C 2.560601 1.559524 2.534897 3.537802 3.514857 13 C 2.990866 2.490070 2.874320 3.466887 3.515252 14 C 3.467375 2.874379 2.490041 2.990452 3.515330 15 C 3.538036 2.534830 1.559481 2.560446 3.514943 16 H 4.708974 3.454100 3.940483 5.247889 5.558774 17 H 4.151384 2.711803 3.310436 4.755460 5.070829 18 H 4.755838 3.310702 2.712352 4.151915 5.071294 19 H 5.247884 3.940289 3.454148 4.708775 5.558656 20 H 3.495545 3.337899 3.882868 4.253108 4.051648 21 H 4.253696 3.882943 3.337824 3.495071 4.051784 22 H 4.351948 3.482567 2.184841 2.821443 4.026257 23 H 2.821400 2.184808 3.482568 4.351628 4.026015 6 7 8 9 10 6 H 0.000000 7 H 2.394143 0.000000 8 O 4.304408 2.792221 0.000000 9 O 2.791947 4.303996 4.481945 0.000000 10 C 3.343399 2.729972 4.568102 5.276985 0.000000 11 C 2.729608 3.343579 5.276780 4.568212 1.556786 12 C 2.182043 3.312559 4.629622 3.131849 2.541335 13 C 3.441553 3.879522 4.348062 3.593014 2.873372 14 C 3.879533 3.441573 3.592171 4.348883 2.484228 15 C 3.312427 2.182042 3.131479 4.630001 1.555479 16 H 3.715959 4.404928 6.177185 5.262208 2.198607 17 H 2.486679 3.433857 5.759943 4.762485 2.201893 18 H 3.434028 2.487521 4.763002 5.760293 1.096750 19 H 4.404693 3.716348 5.261839 6.177314 1.094201 20 H 4.252134 4.919514 5.086825 3.798106 3.879557 21 H 4.919543 4.252085 3.797031 5.087836 3.327231 22 H 4.204646 2.498012 2.964571 5.496066 2.204395 23 H 2.497955 4.204706 5.495619 2.964763 3.506839 11 12 13 14 15 11 C 0.000000 12 C 1.555510 0.000000 13 C 2.484307 1.512880 0.000000 14 C 2.873462 2.400707 1.339260 0.000000 15 C 2.541360 2.594373 2.400741 1.512966 0.000000 16 H 1.094200 2.174028 2.764373 3.281830 3.284394 17 H 1.096745 2.182012 3.438796 3.867985 3.291775 18 H 2.201893 3.291998 3.868055 3.438841 2.182092 19 H 2.198583 3.284135 3.281405 2.763951 2.173898 20 H 3.327362 2.276284 1.086230 2.145696 3.437291 21 H 3.879639 3.437257 2.145735 1.086219 2.276332 22 H 3.506838 3.686466 3.340037 2.181012 1.092670 23 H 2.204454 1.092665 2.180969 3.340021 3.686461 16 17 18 19 20 16 H 0.000000 17 H 1.760795 0.000000 18 H 2.927408 2.341670 0.000000 19 H 2.335932 2.927630 1.760786 0.000000 20 H 3.345996 4.253216 4.906833 4.143016 0.000000 21 H 4.143479 4.906774 4.253146 3.345491 2.556794 22 H 4.181680 4.195630 2.532896 2.514760 4.298091 23 H 2.514886 2.532912 4.195856 4.181472 2.501411 21 22 23 21 H 0.000000 22 H 2.501407 0.000000 23 H 4.298090 4.778067 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.480099 1.148665 -0.180491 2 6 0 -0.127383 0.769797 -0.763709 3 6 0 -0.127286 -0.769490 -0.764059 4 6 0 -1.479710 -1.148842 -0.180563 5 8 0 -2.205534 -0.000248 0.113237 6 1 0 -0.062322 1.197531 -1.770568 7 1 0 -0.062348 -1.196612 -1.771172 8 8 0 -1.923658 -2.241157 0.029092 9 8 0 -1.924524 2.240788 0.029096 10 6 0 2.360096 -0.777926 -0.584070 11 6 0 2.359841 0.778860 -0.583724 12 6 0 1.061033 1.297253 0.097436 13 6 0 0.967203 0.669267 1.470620 14 6 0 0.967407 -0.669993 1.470232 15 6 0 1.061371 -1.297119 0.096569 16 1 0 3.226784 1.168472 -0.041612 17 1 0 2.418774 1.171540 -1.606064 18 1 0 2.419580 -1.170129 -1.606566 19 1 0 3.226983 -1.167461 -0.041810 20 1 0 0.908366 1.277728 2.368511 21 1 0 0.908778 -1.279065 2.367709 22 1 0 1.035519 -2.388983 0.129617 23 1 0 1.034770 2.389084 0.131108 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2841247 0.8931003 0.6622150 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.21865 -19.15854 -19.15852 -10.33440 -10.33438 Alpha occ. eigenvalues -- -10.22854 -10.22834 -10.21957 -10.21954 -10.20464 Alpha occ. eigenvalues -- -10.20446 -10.20025 -10.19940 -1.13694 -1.07134 Alpha occ. eigenvalues -- -1.03268 -0.89523 -0.79560 -0.78218 -0.76074 Alpha occ. eigenvalues -- -0.68877 -0.63586 -0.63418 -0.61010 -0.57177 Alpha occ. eigenvalues -- -0.54237 -0.51461 -0.50370 -0.48149 -0.46735 Alpha occ. eigenvalues -- -0.46286 -0.43886 -0.43653 -0.43349 -0.42070 Alpha occ. eigenvalues -- -0.41073 -0.40694 -0.39655 -0.37626 -0.37395 Alpha occ. eigenvalues -- -0.34236 -0.33601 -0.32730 -0.31772 -0.30080 Alpha occ. eigenvalues -- -0.27499 -0.26688 Alpha virt. eigenvalues -- -0.02560 -0.00589 -0.00215 0.06354 0.09581 Alpha virt. eigenvalues -- 0.10798 0.12213 0.12781 0.14503 0.14986 Alpha virt. eigenvalues -- 0.15140 0.16192 0.16717 0.17642 0.18464 Alpha virt. eigenvalues -- 0.19498 0.20693 0.21199 0.22589 0.24757 Alpha virt. eigenvalues -- 0.26470 0.26919 0.31840 0.32122 0.34136 Alpha virt. eigenvalues -- 0.37678 0.40320 0.40975 0.43945 0.47275 Alpha virt. eigenvalues -- 0.49225 0.51613 0.54385 0.54927 0.55522 Alpha virt. eigenvalues -- 0.57421 0.59236 0.59726 0.60798 0.61592 Alpha virt. eigenvalues -- 0.61903 0.65360 0.65417 0.65686 0.67672 Alpha virt. eigenvalues -- 0.68374 0.71094 0.72636 0.72685 0.77110 Alpha virt. eigenvalues -- 0.78409 0.79636 0.81195 0.81532 0.83185 Alpha virt. eigenvalues -- 0.83271 0.83633 0.84135 0.85959 0.86015 Alpha virt. eigenvalues -- 0.86834 0.87100 0.90222 0.92204 0.93314 Alpha virt. eigenvalues -- 0.93733 0.95990 0.96662 0.98317 0.99703 Alpha virt. eigenvalues -- 1.00712 1.03836 1.05286 1.08854 1.09466 Alpha virt. eigenvalues -- 1.15516 1.18946 1.19132 1.22713 1.24562 Alpha virt. eigenvalues -- 1.26241 1.33438 1.33863 1.39567 1.40159 Alpha virt. eigenvalues -- 1.42814 1.50630 1.53334 1.54950 1.60568 Alpha virt. eigenvalues -- 1.63225 1.64026 1.67558 1.68950 1.70050 Alpha virt. eigenvalues -- 1.71025 1.71603 1.72592 1.74029 1.74535 Alpha virt. eigenvalues -- 1.76082 1.78010 1.79771 1.80189 1.82493 Alpha virt. eigenvalues -- 1.84844 1.86181 1.87318 1.90037 1.90880 Alpha virt. eigenvalues -- 1.93896 1.96299 1.98090 1.98458 1.98984 Alpha virt. eigenvalues -- 2.01818 2.02805 2.05565 2.08289 2.10850 Alpha virt. eigenvalues -- 2.12840 2.15297 2.22657 2.24259 2.24375 Alpha virt. eigenvalues -- 2.27135 2.27279 2.35817 2.37465 2.40724 Alpha virt. eigenvalues -- 2.42220 2.43190 2.43854 2.46561 2.49484 Alpha virt. eigenvalues -- 2.52528 2.55826 2.61070 2.61464 2.63920 Alpha virt. eigenvalues -- 2.64663 2.68874 2.70877 2.71006 2.73567 Alpha virt. eigenvalues -- 2.74901 2.81116 2.81367 2.85070 2.87276 Alpha virt. eigenvalues -- 2.93689 2.98162 3.00553 3.14365 3.22835 Alpha virt. eigenvalues -- 4.01590 4.08061 4.13593 4.20160 4.28858 Alpha virt. eigenvalues -- 4.37309 4.43845 4.43932 4.54877 4.59490 Alpha virt. eigenvalues -- 4.60485 4.88950 4.94506 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.354646 0.293300 -0.041775 -0.018447 0.218458 -0.026192 2 C 0.293300 5.434686 0.243315 -0.041772 -0.092888 0.346902 3 C -0.041775 0.243315 5.434669 0.293311 -0.092897 -0.027230 4 C -0.018447 -0.041772 0.293311 4.354576 0.218486 0.003360 5 O 0.218458 -0.092888 -0.092897 0.218486 8.318649 0.001672 6 H -0.026192 0.346902 -0.027230 0.003360 0.001672 0.549583 7 H 0.003360 -0.027237 0.346905 -0.026183 0.001670 -0.005468 8 O -0.000100 0.003296 -0.076033 0.607676 -0.065080 -0.000043 9 O 0.607691 -0.076019 0.003296 -0.000101 -0.065081 -0.000817 10 C -0.000037 -0.023840 -0.041344 0.004051 -0.000095 0.000270 11 C 0.004050 -0.041351 -0.023840 -0.000037 -0.000095 -0.005653 12 C -0.026479 0.343027 -0.035840 0.000978 0.000153 -0.024789 13 C -0.000103 -0.035851 -0.031765 0.001972 -0.000170 0.004606 14 C 0.001971 -0.031769 -0.035854 -0.000095 -0.000175 0.000954 15 C 0.000980 -0.035836 0.343019 -0.026495 0.000157 0.001754 16 H -0.000107 0.004846 0.000344 0.000009 0.000001 0.000042 17 H 0.000097 -0.005686 0.001311 -0.000015 0.000001 0.004900 18 H -0.000015 0.001309 -0.005680 0.000096 0.000001 -0.000438 19 H 0.000009 0.000344 0.004846 -0.000107 0.000001 0.000011 20 H 0.000828 0.003277 -0.000147 -0.000019 -0.000021 -0.000160 21 H -0.000019 -0.000146 0.003276 0.000828 -0.000021 0.000018 22 H -0.000063 0.005753 -0.042522 -0.002828 0.000126 -0.000150 23 H -0.002827 -0.042532 0.005753 -0.000063 0.000126 -0.002318 7 8 9 10 11 12 1 C 0.003360 -0.000100 0.607691 -0.000037 0.004050 -0.026479 2 C -0.027237 0.003296 -0.076019 -0.023840 -0.041351 0.343027 3 C 0.346905 -0.076033 0.003296 -0.041344 -0.023840 -0.035840 4 C -0.026183 0.607676 -0.000101 0.004051 -0.000037 0.000978 5 O 0.001670 -0.065080 -0.065081 -0.000095 -0.000095 0.000153 6 H -0.005468 -0.000043 -0.000817 0.000270 -0.005653 -0.024789 7 H 0.549558 -0.000819 -0.000043 -0.005645 0.000270 0.001756 8 O -0.000819 7.962286 -0.000029 0.000058 -0.000004 -0.000019 9 O -0.000043 -0.000029 7.962237 -0.000004 0.000057 0.000947 10 C -0.005645 0.000058 -0.000004 5.075304 0.351056 -0.037323 11 C 0.000270 -0.000004 0.000057 0.351056 5.075306 0.370114 12 C 0.001756 -0.000019 0.000947 -0.037323 0.370114 4.928640 13 C 0.000954 -0.000037 -0.000993 -0.029248 -0.037970 0.386749 14 C 0.004605 -0.000994 -0.000036 -0.037972 -0.029253 -0.049121 15 C -0.024781 0.000953 -0.000019 0.370118 -0.037320 -0.002081 16 H 0.000011 0.000000 0.000000 -0.029842 0.371594 -0.030731 17 H -0.000438 0.000000 -0.000001 -0.032366 0.362646 -0.034430 18 H 0.004894 0.000000 0.000000 0.362640 -0.032368 0.001058 19 H 0.000042 0.000000 0.000000 0.371598 -0.029844 0.001289 20 H 0.000018 0.000000 -0.000106 -0.000127 0.003146 -0.043114 21 H -0.000160 -0.000107 0.000000 0.003146 -0.000127 0.005372 22 H -0.002319 0.004520 0.000001 -0.034552 0.004967 -0.000123 23 H -0.000150 0.000001 0.004519 0.004967 -0.034549 0.372724 13 14 15 16 17 18 1 C -0.000103 0.001971 0.000980 -0.000107 0.000097 -0.000015 2 C -0.035851 -0.031769 -0.035836 0.004846 -0.005686 0.001309 3 C -0.031765 -0.035854 0.343019 0.000344 0.001311 -0.005680 4 C 0.001972 -0.000095 -0.026495 0.000009 -0.000015 0.000096 5 O -0.000170 -0.000175 0.000157 0.000001 0.000001 0.000001 6 H 0.004606 0.000954 0.001754 0.000042 0.004900 -0.000438 7 H 0.000954 0.004605 -0.024781 0.000011 -0.000438 0.004894 8 O -0.000037 -0.000994 0.000953 0.000000 0.000000 0.000000 9 O -0.000993 -0.000036 -0.000019 0.000000 -0.000001 0.000000 10 C -0.029248 -0.037972 0.370118 -0.029842 -0.032366 0.362640 11 C -0.037970 -0.029253 -0.037320 0.371594 0.362646 -0.032368 12 C 0.386749 -0.049121 -0.002081 -0.030731 -0.034430 0.001058 13 C 4.953867 0.660277 -0.049143 -0.003728 0.004974 0.000902 14 C 0.660277 4.953918 0.386743 0.001975 0.000902 0.004974 15 C -0.049143 0.386743 4.928647 0.001292 0.001054 -0.034418 16 H -0.003728 0.001975 0.001292 0.572858 -0.035071 0.004097 17 H 0.004974 0.000902 0.001054 -0.035071 0.597732 -0.008281 18 H 0.000902 0.004974 -0.034418 0.004097 -0.008281 0.597726 19 H 0.001977 -0.003732 -0.030742 -0.009699 0.004098 -0.035071 20 H 0.370517 -0.044427 0.005373 0.000454 -0.000160 0.000017 21 H -0.044422 0.370516 -0.043108 -0.000011 0.000017 -0.000160 22 H 0.006277 -0.034669 0.372719 -0.000124 -0.000141 -0.001828 23 H -0.034673 0.006277 -0.000123 -0.002219 -0.001826 -0.000141 19 20 21 22 23 1 C 0.000009 0.000828 -0.000019 -0.000063 -0.002827 2 C 0.000344 0.003277 -0.000146 0.005753 -0.042532 3 C 0.004846 -0.000147 0.003276 -0.042522 0.005753 4 C -0.000107 -0.000019 0.000828 -0.002828 -0.000063 5 O 0.000001 -0.000021 -0.000021 0.000126 0.000126 6 H 0.000011 -0.000160 0.000018 -0.000150 -0.002318 7 H 0.000042 0.000018 -0.000160 -0.002319 -0.000150 8 O 0.000000 0.000000 -0.000107 0.004520 0.000001 9 O 0.000000 -0.000106 0.000000 0.000001 0.004519 10 C 0.371598 -0.000127 0.003146 -0.034552 0.004967 11 C -0.029844 0.003146 -0.000127 0.004967 -0.034549 12 C 0.001289 -0.043114 0.005372 -0.000123 0.372724 13 C 0.001977 0.370517 -0.044422 0.006277 -0.034673 14 C -0.003732 -0.044427 0.370516 -0.034669 0.006277 15 C -0.030742 0.005373 -0.043108 0.372719 -0.000123 16 H -0.009699 0.000454 -0.000011 -0.000124 -0.002219 17 H 0.004098 -0.000160 0.000017 -0.000141 -0.001826 18 H -0.035071 0.000017 -0.000160 -0.001828 -0.000141 19 H 0.572868 -0.000011 0.000455 -0.002218 -0.000124 20 H -0.000011 0.568256 -0.006348 -0.000120 -0.005466 21 H 0.000455 -0.006348 0.568237 -0.005465 -0.000120 22 H -0.002218 -0.000120 -0.005465 0.579110 -0.000001 23 H -0.000124 -0.005466 -0.000120 -0.000001 0.579115 Mulliken atomic charges: 1 1 C 0.630773 2 C -0.225129 3 C -0.225124 4 C 0.630816 5 O -0.442978 6 H 0.179186 7 H 0.179200 8 O -0.435526 9 O -0.435498 10 C -0.270812 11 C -0.270798 12 C -0.128758 13 C -0.124969 14 C -0.125016 15 C -0.128744 16 H 0.154009 17 H 0.140683 18 H 0.140684 19 H 0.154010 20 H 0.148342 21 H 0.148350 22 H 0.153650 23 H 0.153650 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.630773 2 C -0.045943 3 C -0.045924 4 C 0.630816 5 O -0.442978 8 O -0.435526 9 O -0.435498 10 C 0.023882 11 C 0.023893 12 C 0.024892 13 C 0.023373 14 C 0.023334 15 C 0.024906 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1859.8747 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.8107 Y= 0.0010 Z= -1.4358 Tot= 5.0204 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.8091 YY= -82.7039 ZZ= -68.7948 XY= 0.0004 XZ= 2.1855 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7065 YY= -4.6013 ZZ= 9.3078 XY= 0.0004 XZ= 2.1855 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.9194 YYY= 0.0068 ZZZ= 0.6266 XYY= 23.7369 XXY= -0.0082 XXZ= -5.4709 XZZ= -7.7987 YZZ= -0.0007 YYZ= 0.5185 XYZ= -0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1266.8333 YYYY= -841.5889 ZZZZ= -330.8834 XXXY= 0.0231 XXXZ= 8.4184 YYYX= -0.0095 YYYZ= -0.0023 ZZZX= 1.3208 ZZZY= 0.0012 XXYY= -381.7598 XXZZ= -262.3490 YYZZ= -174.9701 XXYZ= 0.0018 YYXZ= 5.7916 ZZXY= -0.0034 N-N= 8.301592011028D+02 E-N=-3.087615215663D+03 KE= 6.072025272454D+02 1\1\GINC-CX1-7-36-2\FOpt\RB3LYP\6-31G(d)\C10H10O3\SCAN-USER-1\02-Nov-2 012\0\\# opt=modredundant b3lyp/6-31g(d) geom=connectivity\\Title Card Required\\0,1\C,-1.4776098451,1.1794853642,-0.1882827377\C,-0.1252626 219,0.7937437988,-0.767837477\C,-0.1517468934,-0.7446659003,-0.8125430 464\C,-1.5169017874,-1.1167288366,-0.2545560862\O,-2.2259886973,0.0355 672542,0.0645275642\H,-0.041674804,1.248916551,-1.7612086695\H,-0.0830 451008,-1.1438575803,-1.8308033606\O,-1.9819439082,-2.2066236494,-0.08 11720694\O,-1.905399479,2.2728060545,0.0479761647\C,2.3329716444,-0.80 19849518,-0.6065763506\C,2.3596012416,0.753916511,-0.5613723063\C,1.06 24756833,1.275353982,0.1206694119\C,0.9426088617,0.610060457,1.4741172 24\C,0.9196860282,-0.7284361613,1.4351388096\C,1.0180144651,-1.3175353 38,0.0450458715\H,3.2270865672,1.1125460836,0.0008799963\H,2.436627488 2,1.1746067415,-1.5712914061\H,2.3969945651,-1.1657408134,-1.639263711 1\H,3.1869419879,-1.2220653553,-0.0666292362\H,0.8843480209,1.19350846 27,2.3884965244\H,0.8406089273,-1.3618258625,2.3140221652\H,0.97294303 37,-2.4092745683,0.0463413328\H,1.0547026227,2.3660657569,0.1855103923 \\Version=EM64L-G09RevC.01\State=1-A\HF=-612.7582902\RMSD=3.220e-09\RM SF=1.741e-05\Dipole=1.8985586,-0.0167248,-0.5445976\Quadrupole=-3.5338 22,-3.4109114,6.9447334,-0.0412767,1.5082385,-0.324665\PG=C01 [X(C10H1 0O3)]\\@ KNIGHT- SIRE, I'VE JUST RETURNED FROM THE FRONT KING- HOW GOES THE BATTLE KNIGHT- THE SITUATION IS QUITE FLUID KING- WHAT DOES *THAT* MEAN KNIGHT- WE'RE UP THE CREEK THE WIZARD OF ID Job cpu time: 0 days 2 hours 24 minutes 39.8 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 2 02:52:59 2012.