Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/90860/Gau-29338.inp" -scrdir="/home/scan-user-1/run/90860/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 29339. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 20-Mar-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6740184.cx1b/rwf -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------- exo_finalstrcuture_opt ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.38722 -0.66932 -0.73332 C -1.18391 -1.29681 -0.06067 C -1.18381 1.29687 -0.06047 C -2.38718 0.66958 -0.73321 H -3.17965 -1.27825 -1.15983 H -3.17956 1.27863 -1.15962 C 0.07623 -0.76986 -0.82047 H 0.0897 -1.19444 -1.82887 C 0.07627 0.76995 -0.82038 H 0.08972 1.19465 -1.82873 H -1.19851 2.38917 -0.08636 H -1.19869 -2.3891 -0.08673 C -1.13762 0.7775 1.40484 H -0.25221 1.17539 1.91399 H -2.00725 1.16652 1.9427 C -1.13771 -0.77767 1.40472 H -0.25236 -1.17573 1.91384 H -2.0074 -1.16667 1.94249 C 1.38012 1.15042 -0.13682 C 1.38004 -1.15046 -0.1369 O 2.06192 -0.00006 0.2536 O 1.82162 -2.24164 0.08374 O 1.82178 2.24155 0.08387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5147 estimate D2E/DX2 ! ! R2 R(1,4) 1.3389 estimate D2E/DX2 ! ! R3 R(1,5) 1.0866 estimate D2E/DX2 ! ! R4 R(2,7) 1.563 estimate D2E/DX2 ! ! R5 R(2,12) 1.0927 estimate D2E/DX2 ! ! R6 R(2,16) 1.5553 estimate D2E/DX2 ! ! R7 R(3,4) 1.5147 estimate D2E/DX2 ! ! R8 R(3,9) 1.563 estimate D2E/DX2 ! ! R9 R(3,11) 1.0927 estimate D2E/DX2 ! ! R10 R(3,13) 1.5553 estimate D2E/DX2 ! ! R11 R(4,6) 1.0866 estimate D2E/DX2 ! ! R12 R(7,8) 1.0942 estimate D2E/DX2 ! ! R13 R(7,9) 1.5398 estimate D2E/DX2 ! ! R14 R(7,20) 1.5205 estimate D2E/DX2 ! ! R15 R(9,10) 1.0942 estimate D2E/DX2 ! ! R16 R(9,19) 1.5205 estimate D2E/DX2 ! ! R17 R(13,14) 1.0961 estimate D2E/DX2 ! ! R18 R(13,15) 1.094 estimate D2E/DX2 ! ! R19 R(13,16) 1.5552 estimate D2E/DX2 ! ! R20 R(16,17) 1.0961 estimate D2E/DX2 ! ! R21 R(16,18) 1.094 estimate D2E/DX2 ! ! R22 R(19,21) 1.3932 estimate D2E/DX2 ! ! R23 R(19,23) 1.1976 estimate D2E/DX2 ! ! R24 R(20,21) 1.3932 estimate D2E/DX2 ! ! R25 R(20,22) 1.1976 estimate D2E/DX2 ! ! A1 A(2,1,4) 114.4698 estimate D2E/DX2 ! ! A2 A(2,1,5) 121.4357 estimate D2E/DX2 ! ! A3 A(4,1,5) 124.0881 estimate D2E/DX2 ! ! A4 A(1,2,7) 106.5563 estimate D2E/DX2 ! ! A5 A(1,2,12) 113.1279 estimate D2E/DX2 ! ! A6 A(1,2,16) 107.6824 estimate D2E/DX2 ! ! A7 A(7,2,12) 109.6534 estimate D2E/DX2 ! ! A8 A(7,2,16) 108.7555 estimate D2E/DX2 ! ! A9 A(12,2,16) 110.8873 estimate D2E/DX2 ! ! A10 A(4,3,9) 106.5557 estimate D2E/DX2 ! ! A11 A(4,3,11) 113.1279 estimate D2E/DX2 ! ! A12 A(4,3,13) 107.683 estimate D2E/DX2 ! ! A13 A(9,3,11) 109.6533 estimate D2E/DX2 ! ! A14 A(9,3,13) 108.7558 estimate D2E/DX2 ! ! A15 A(11,3,13) 110.8873 estimate D2E/DX2 ! ! A16 A(1,4,3) 114.4697 estimate D2E/DX2 ! ! A17 A(1,4,6) 124.0881 estimate D2E/DX2 ! ! A18 A(3,4,6) 121.4357 estimate D2E/DX2 ! ! A19 A(2,7,8) 109.093 estimate D2E/DX2 ! ! A20 A(2,7,9) 109.7026 estimate D2E/DX2 ! ! A21 A(2,7,20) 112.8545 estimate D2E/DX2 ! ! A22 A(8,7,9) 112.8345 estimate D2E/DX2 ! ! A23 A(8,7,20) 107.8553 estimate D2E/DX2 ! ! A24 A(9,7,20) 104.4931 estimate D2E/DX2 ! ! A25 A(3,9,7) 109.7023 estimate D2E/DX2 ! ! A26 A(3,9,10) 109.0928 estimate D2E/DX2 ! ! A27 A(3,9,19) 112.8544 estimate D2E/DX2 ! ! A28 A(7,9,10) 112.8347 estimate D2E/DX2 ! ! A29 A(7,9,19) 104.4932 estimate D2E/DX2 ! ! A30 A(10,9,19) 107.8554 estimate D2E/DX2 ! ! A31 A(3,13,14) 109.9005 estimate D2E/DX2 ! ! A32 A(3,13,15) 108.7133 estimate D2E/DX2 ! ! A33 A(3,13,16) 109.5033 estimate D2E/DX2 ! ! A34 A(14,13,15) 106.5374 estimate D2E/DX2 ! ! A35 A(14,13,16) 111.2892 estimate D2E/DX2 ! ! A36 A(15,13,16) 110.829 estimate D2E/DX2 ! ! A37 A(2,16,13) 109.5031 estimate D2E/DX2 ! ! A38 A(2,16,17) 109.9007 estimate D2E/DX2 ! ! A39 A(2,16,18) 108.7132 estimate D2E/DX2 ! ! A40 A(13,16,17) 111.2893 estimate D2E/DX2 ! ! A41 A(13,16,18) 110.829 estimate D2E/DX2 ! ! A42 A(17,16,18) 106.5376 estimate D2E/DX2 ! ! A43 A(9,19,21) 109.8162 estimate D2E/DX2 ! ! A44 A(9,19,23) 128.8314 estimate D2E/DX2 ! ! A45 A(21,19,23) 121.3489 estimate D2E/DX2 ! ! A46 A(7,20,21) 109.8162 estimate D2E/DX2 ! ! A47 A(7,20,22) 128.8315 estimate D2E/DX2 ! ! A48 A(21,20,22) 121.3488 estimate D2E/DX2 ! ! A49 A(19,21,20) 111.3353 estimate D2E/DX2 ! ! D1 D(4,1,2,7) -58.5528 estimate D2E/DX2 ! ! D2 D(4,1,2,12) -179.1178 estimate D2E/DX2 ! ! D3 D(4,1,2,16) 57.9888 estimate D2E/DX2 ! ! D4 D(5,1,2,7) 122.3385 estimate D2E/DX2 ! ! D5 D(5,1,2,12) 1.7735 estimate D2E/DX2 ! ! D6 D(5,1,2,16) -121.12 estimate D2E/DX2 ! ! D7 D(2,1,4,3) 0.0008 estimate D2E/DX2 ! ! D8 D(2,1,4,6) -179.0819 estimate D2E/DX2 ! ! D9 D(5,1,4,3) 179.0825 estimate D2E/DX2 ! ! D10 D(5,1,4,6) -0.0002 estimate D2E/DX2 ! ! D11 D(1,2,7,8) -68.5019 estimate D2E/DX2 ! ! D12 D(1,2,7,9) 55.5644 estimate D2E/DX2 ! ! D13 D(1,2,7,20) 171.6304 estimate D2E/DX2 ! ! D14 D(12,2,7,8) 54.2698 estimate D2E/DX2 ! ! D15 D(12,2,7,9) 178.3362 estimate D2E/DX2 ! ! D16 D(12,2,7,20) -65.5979 estimate D2E/DX2 ! ! D17 D(16,2,7,8) 175.6749 estimate D2E/DX2 ! ! D18 D(16,2,7,9) -60.2587 estimate D2E/DX2 ! ! D19 D(16,2,7,20) 55.8073 estimate D2E/DX2 ! ! D20 D(1,2,16,13) -54.9623 estimate D2E/DX2 ! ! D21 D(1,2,16,17) -177.5001 estimate D2E/DX2 ! ! D22 D(1,2,16,18) 66.2528 estimate D2E/DX2 ! ! D23 D(7,2,16,13) 60.1323 estimate D2E/DX2 ! ! D24 D(7,2,16,17) -62.4055 estimate D2E/DX2 ! ! D25 D(7,2,16,18) -178.6526 estimate D2E/DX2 ! ! D26 D(12,2,16,13) -179.2202 estimate D2E/DX2 ! ! D27 D(12,2,16,17) 58.242 estimate D2E/DX2 ! ! D28 D(12,2,16,18) -58.0051 estimate D2E/DX2 ! ! D29 D(9,3,4,1) 58.5527 estimate D2E/DX2 ! ! D30 D(9,3,4,6) -122.3377 estimate D2E/DX2 ! ! D31 D(11,3,4,1) 179.117 estimate D2E/DX2 ! ! D32 D(11,3,4,6) -1.7734 estimate D2E/DX2 ! ! D33 D(13,3,4,1) -57.9892 estimate D2E/DX2 ! ! D34 D(13,3,4,6) 121.1204 estimate D2E/DX2 ! ! D35 D(4,3,9,7) -55.5678 estimate D2E/DX2 ! ! D36 D(4,3,9,10) 68.4986 estimate D2E/DX2 ! ! D37 D(4,3,9,19) -171.6337 estimate D2E/DX2 ! ! D38 D(11,3,9,7) -178.339 estimate D2E/DX2 ! ! D39 D(11,3,9,10) -54.2726 estimate D2E/DX2 ! ! D40 D(11,3,9,19) 65.595 estimate D2E/DX2 ! ! D41 D(13,3,9,7) 60.2558 estimate D2E/DX2 ! ! D42 D(13,3,9,10) -175.6778 estimate D2E/DX2 ! ! D43 D(13,3,9,19) -55.8101 estimate D2E/DX2 ! ! D44 D(4,3,13,14) 177.4975 estimate D2E/DX2 ! ! D45 D(4,3,13,15) -66.2556 estimate D2E/DX2 ! ! D46 D(4,3,13,16) 54.9598 estimate D2E/DX2 ! ! D47 D(9,3,13,14) 62.4032 estimate D2E/DX2 ! ! D48 D(9,3,13,15) 178.6501 estimate D2E/DX2 ! ! D49 D(9,3,13,16) -60.1346 estimate D2E/DX2 ! ! D50 D(11,3,13,14) -58.2443 estimate D2E/DX2 ! ! D51 D(11,3,13,15) 58.0026 estimate D2E/DX2 ! ! D52 D(11,3,13,16) 179.218 estimate D2E/DX2 ! ! D53 D(2,7,9,3) 0.0023 estimate D2E/DX2 ! ! D54 D(2,7,9,10) -121.8526 estimate D2E/DX2 ! ! D55 D(2,7,9,19) 121.2451 estimate D2E/DX2 ! ! D56 D(8,7,9,3) 121.8574 estimate D2E/DX2 ! ! D57 D(8,7,9,10) 0.0025 estimate D2E/DX2 ! ! D58 D(8,7,9,19) -116.8997 estimate D2E/DX2 ! ! D59 D(20,7,9,3) -121.2407 estimate D2E/DX2 ! ! D60 D(20,7,9,10) 116.9043 estimate D2E/DX2 ! ! D61 D(20,7,9,19) 0.0021 estimate D2E/DX2 ! ! D62 D(2,7,20,21) -117.8571 estimate D2E/DX2 ! ! D63 D(2,7,20,22) 61.4564 estimate D2E/DX2 ! ! D64 D(8,7,20,21) 121.5654 estimate D2E/DX2 ! ! D65 D(8,7,20,22) -59.1211 estimate D2E/DX2 ! ! D66 D(9,7,20,21) 1.2756 estimate D2E/DX2 ! ! D67 D(9,7,20,22) -179.411 estimate D2E/DX2 ! ! D68 D(3,9,19,21) 117.8532 estimate D2E/DX2 ! ! D69 D(3,9,19,23) -61.4601 estimate D2E/DX2 ! ! D70 D(7,9,19,21) -1.2792 estimate D2E/DX2 ! ! D71 D(7,9,19,23) 179.4075 estimate D2E/DX2 ! ! D72 D(10,9,19,21) -121.5695 estimate D2E/DX2 ! ! D73 D(10,9,19,23) 59.1172 estimate D2E/DX2 ! ! D74 D(3,13,16,2) 0.0019 estimate D2E/DX2 ! ! D75 D(3,13,16,17) 121.7085 estimate D2E/DX2 ! ! D76 D(3,13,16,18) -119.9257 estimate D2E/DX2 ! ! D77 D(14,13,16,2) -121.7047 estimate D2E/DX2 ! ! D78 D(14,13,16,17) 0.002 estimate D2E/DX2 ! ! D79 D(14,13,16,18) 118.3678 estimate D2E/DX2 ! ! D80 D(15,13,16,2) 119.9297 estimate D2E/DX2 ! ! D81 D(15,13,16,17) -118.3636 estimate D2E/DX2 ! ! D82 D(15,13,16,18) 0.0022 estimate D2E/DX2 ! ! D83 D(9,19,21,20) 2.1939 estimate D2E/DX2 ! ! D84 D(23,19,21,20) -178.4325 estimate D2E/DX2 ! ! D85 D(7,20,21,19) -2.1924 estimate D2E/DX2 ! ! D86 D(22,20,21,19) 178.4338 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 -2.387222 -0.669323 -0.733323 2 6 0 -1.183906 -1.296809 -0.060667 3 6 0 -1.183810 1.296871 -0.060468 4 6 0 -2.387177 0.669580 -0.733212 5 1 0 -3.179647 -1.278248 -1.159834 6 1 0 -3.179559 1.278629 -1.159624 7 6 0 0.076230 -0.769857 -0.820467 8 1 0 0.089700 -1.194436 -1.828873 9 6 0 0.076269 0.769949 -0.820379 10 1 0 0.089717 1.194647 -1.828734 11 1 0 -1.198509 2.389167 -0.086356 12 1 0 -1.198685 -2.389099 -0.086725 13 6 0 -1.137620 0.777499 1.404836 14 1 0 -0.252209 1.175391 1.913986 15 1 0 -2.007252 1.166521 1.942697 16 6 0 -1.137706 -0.777667 1.404719 17 1 0 -0.252357 -1.175734 1.913839 18 1 0 -2.007402 -1.166673 1.942488 19 6 0 1.380119 1.150415 -0.136822 20 6 0 1.380039 -1.150464 -0.136904 21 8 0 2.061922 -0.000062 0.253597 22 8 0 1.821616 -2.241644 0.083735 23 8 0 1.821781 2.241550 0.083874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514653 0.000000 3 C 2.401427 2.593680 0.000000 4 C 1.338903 2.401429 1.514652 0.000000 5 H 1.086572 2.278485 3.438489 2.145705 0.000000 6 H 2.145704 3.438491 2.278484 1.086571 2.556877 7 C 2.467042 1.562983 2.537058 2.854464 3.312758 8 H 2.758825 2.181537 3.309939 3.287849 3.338153 9 C 2.854448 2.537064 1.562981 2.467030 3.861519 10 H 3.287786 3.309914 2.181533 2.758780 4.153478 11 H 3.344543 3.686094 1.092702 2.188226 4.304323 12 H 2.188227 1.092701 3.686094 3.344544 2.511924 13 C 2.868192 2.540196 1.555312 2.478768 3.869561 14 H 3.869043 3.298346 2.186574 3.438254 4.902918 15 H 3.267382 3.280146 2.169728 2.748051 4.120328 16 C 2.478760 1.555313 2.540198 2.868179 3.316178 17 H 3.438251 2.186576 3.298374 3.869046 4.245822 18 H 2.748015 2.169726 3.280120 3.267327 3.318284 19 C 4.226123 3.545269 2.569243 3.844399 5.266538 20 C 3.844407 2.569249 3.545224 4.226116 4.674767 21 O 4.606170 3.509375 3.509337 4.606158 5.577239 22 O 4.566628 3.153843 4.644832 5.182332 5.242826 23 O 5.182345 4.644893 3.153860 4.566623 6.240999 6 7 8 9 10 6 H 0.000000 7 C 3.861539 0.000000 8 H 4.153553 1.094226 0.000000 9 C 3.312742 1.539806 2.208178 0.000000 10 H 3.338102 2.208180 2.389083 1.094225 0.000000 11 H 2.511923 3.484725 4.187847 2.187628 2.474325 12 H 4.304324 2.187631 2.474315 3.484730 4.187817 13 C 3.316188 2.969801 3.981421 2.534791 3.483726 14 H 4.245835 3.371809 4.443194 2.783708 3.758356 15 H 3.318323 3.965543 4.918950 3.483234 4.315294 16 C 3.869544 2.534789 3.483725 2.969834 3.981433 17 H 4.902916 2.783727 3.758357 3.371888 4.443262 18 H 4.120261 3.483232 4.315295 3.965555 4.918928 19 C 4.674743 2.419699 3.166472 1.520536 2.128300 20 C 5.266534 1.520539 2.128302 2.419698 3.166507 21 O 5.577219 2.385198 3.106907 2.385196 3.106932 22 O 6.240995 2.455628 2.784645 3.596297 4.297105 23 O 5.242796 3.596297 4.297058 2.455625 2.784622 11 12 13 14 15 11 H 0.000000 12 H 4.778266 0.000000 13 C 2.196551 3.500832 0.000000 14 H 2.523906 4.195742 1.096132 0.000000 15 H 2.503195 4.173101 1.094026 1.755300 0.000000 16 C 3.500834 2.196551 1.555166 2.204063 2.196679 17 H 4.195772 2.523895 2.204063 2.351125 2.926884 18 H 4.173070 2.503209 2.196678 2.926906 2.333194 19 C 2.861184 4.379600 2.975699 2.621246 3.974788 20 C 4.379549 2.861215 3.525991 3.504281 4.600750 21 O 4.056402 4.056461 3.488126 3.081198 4.557648 22 O 5.531229 3.028699 4.429177 4.396214 5.452665 23 O 3.028683 5.531295 3.556183 2.964362 4.390035 16 17 18 19 20 16 C 0.000000 17 H 1.096131 0.000000 18 H 1.094026 1.755302 0.000000 19 C 3.526087 3.504448 4.600840 0.000000 20 C 2.975671 2.621241 3.974782 2.300879 0.000000 21 O 3.488176 3.081314 4.557711 1.393155 1.393155 22 O 3.556095 2.964255 4.389978 3.427773 1.197642 23 O 4.429319 4.396436 5.452804 1.197643 3.427774 21 22 23 21 O 0.000000 22 O 2.260816 0.000000 23 O 2.260818 4.483194 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.337516 0.669361 -0.678415 2 6 0 1.116394 1.296819 -0.038624 3 6 0 1.116312 -1.296861 -0.038503 4 6 0 2.337478 -0.669542 -0.678344 5 1 0 3.141213 1.278304 -1.083259 6 1 0 3.141138 -1.278573 -1.083126 7 6 0 -0.122667 0.769881 -0.832337 8 1 0 -0.108785 1.194490 -1.840725 9 6 0 -0.122697 -0.769925 -0.832295 10 1 0 -0.108788 -1.194593 -1.840656 11 1 0 1.131716 -2.389156 -0.064015 12 1 0 1.131867 2.389110 -0.064240 13 6 0 1.030394 -0.777532 1.425024 14 1 0 0.131502 -1.175445 1.909961 15 1 0 1.885121 -1.166564 1.986262 16 6 0 1.030471 0.777634 1.424955 17 1 0 0.131637 1.175680 1.909887 18 1 0 1.885259 1.166630 1.986125 19 6 0 -1.444604 -1.150419 -0.184363 20 6 0 -1.444539 1.150460 -0.184376 21 8 0 -2.136753 0.000042 0.187454 22 8 0 -1.891945 2.241630 0.024237 23 8 0 -1.892081 -2.241564 0.024241 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2701621 0.9094605 0.6747942 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 832.7926790729 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.43D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.755752259 A.U. after 14 cycles NFock= 14 Conv=0.92D-08 -V/T= 2.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.22039 -19.16118 -19.16117 -10.33619 -10.33617 Alpha occ. eigenvalues -- -10.22813 -10.22792 -10.21960 -10.21958 -10.20136 Alpha occ. eigenvalues -- -10.20088 -10.20070 -10.20051 -1.13828 -1.07382 Alpha occ. eigenvalues -- -1.03464 -0.89391 -0.79625 -0.78119 -0.75902 Alpha occ. eigenvalues -- -0.68862 -0.63776 -0.63499 -0.60881 -0.56761 Alpha occ. eigenvalues -- -0.54146 -0.51275 -0.51267 -0.48319 -0.46813 Alpha occ. eigenvalues -- -0.45978 -0.44030 -0.43853 -0.42659 -0.42148 Alpha occ. eigenvalues -- -0.40769 -0.40643 -0.40227 -0.37945 -0.37758 Alpha occ. eigenvalues -- -0.33386 -0.33007 -0.33002 -0.32220 -0.30395 Alpha occ. eigenvalues -- -0.27702 -0.26440 Alpha virt. eigenvalues -- -0.03131 -0.00767 0.00159 0.06850 0.09681 Alpha virt. eigenvalues -- 0.10847 0.12214 0.12624 0.14249 0.14497 Alpha virt. eigenvalues -- 0.15690 0.16533 0.17157 0.17864 0.18643 Alpha virt. eigenvalues -- 0.18884 0.20838 0.21300 0.22483 0.24750 Alpha virt. eigenvalues -- 0.24994 0.27242 0.33502 0.33989 0.34086 Alpha virt. eigenvalues -- 0.36479 0.39470 0.41752 0.45373 0.47279 Alpha virt. eigenvalues -- 0.49924 0.51984 0.53918 0.55474 0.57722 Alpha virt. eigenvalues -- 0.58140 0.59485 0.59964 0.61160 0.62188 Alpha virt. eigenvalues -- 0.62463 0.62600 0.63920 0.66055 0.67576 Alpha virt. eigenvalues -- 0.70140 0.70173 0.70215 0.74750 0.75668 Alpha virt. eigenvalues -- 0.77300 0.79163 0.80766 0.81534 0.82949 Alpha virt. eigenvalues -- 0.83096 0.83492 0.84060 0.85505 0.85874 Alpha virt. eigenvalues -- 0.86020 0.87637 0.89116 0.90565 0.94595 Alpha virt. eigenvalues -- 0.94835 0.97431 0.98040 1.00696 1.01590 Alpha virt. eigenvalues -- 1.02243 1.06395 1.07399 1.07740 1.11101 Alpha virt. eigenvalues -- 1.12740 1.17653 1.19852 1.22410 1.24088 Alpha virt. eigenvalues -- 1.28619 1.32978 1.36185 1.39477 1.39702 Alpha virt. eigenvalues -- 1.45460 1.48119 1.52753 1.56681 1.60599 Alpha virt. eigenvalues -- 1.60832 1.62957 1.66442 1.67653 1.68184 Alpha virt. eigenvalues -- 1.70391 1.71787 1.72532 1.72824 1.76156 Alpha virt. eigenvalues -- 1.76688 1.77681 1.78830 1.80787 1.84468 Alpha virt. eigenvalues -- 1.85492 1.86628 1.88168 1.89164 1.89922 Alpha virt. eigenvalues -- 1.94954 1.97509 1.99066 1.99709 2.00346 Alpha virt. eigenvalues -- 2.02516 2.04228 2.05560 2.05577 2.11043 Alpha virt. eigenvalues -- 2.14133 2.17212 2.20714 2.22265 2.24591 Alpha virt. eigenvalues -- 2.26566 2.31788 2.33421 2.34515 2.38542 Alpha virt. eigenvalues -- 2.41855 2.44109 2.44593 2.45716 2.49445 Alpha virt. eigenvalues -- 2.53422 2.58754 2.60807 2.61825 2.64835 Alpha virt. eigenvalues -- 2.66081 2.69576 2.71671 2.73148 2.73677 Alpha virt. eigenvalues -- 2.74109 2.80514 2.81179 2.84864 2.88811 Alpha virt. eigenvalues -- 2.95511 2.98726 3.00652 3.13728 3.22294 Alpha virt. eigenvalues -- 4.04488 4.11717 4.12401 4.23875 4.25297 Alpha virt. eigenvalues -- 4.34663 4.41094 4.42969 4.52464 4.59451 Alpha virt. eigenvalues -- 4.64303 4.87537 4.98302 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.941278 0.382643 -0.045081 0.662989 0.369380 -0.045100 2 C 0.382643 4.932649 -0.002906 -0.045081 -0.045136 0.005425 3 C -0.045081 -0.002906 4.932650 0.382643 0.005425 -0.045136 4 C 0.662989 -0.045081 0.382643 4.941279 -0.045100 0.369380 5 H 0.369380 -0.045136 0.005425 -0.045100 0.579875 -0.006432 6 H -0.045100 0.005425 -0.045136 0.369380 -0.006432 0.579875 7 C -0.038589 0.341994 -0.036154 -0.027328 0.003117 0.000051 8 H -0.003667 -0.024709 0.002373 0.000363 0.000675 -0.000009 9 C -0.027327 -0.036154 0.341997 -0.038590 0.000050 0.003117 10 H 0.000363 0.002373 -0.024711 -0.003667 -0.000009 0.000676 11 H 0.006236 -0.000110 0.371814 -0.032790 -0.000123 -0.005368 12 H -0.032790 0.371813 -0.000110 0.006236 -0.005368 -0.000123 13 C -0.031641 -0.040051 0.373514 -0.036196 -0.000170 0.003503 14 H 0.000994 0.001182 -0.031883 0.004603 0.000018 -0.000169 15 H 0.001936 0.001424 -0.030660 -0.003987 -0.000011 0.000543 16 C -0.036198 0.373517 -0.040050 -0.031641 0.003503 -0.000170 17 H 0.004603 -0.031882 0.001183 0.000994 -0.000169 0.000018 18 H -0.003987 -0.030661 0.001423 0.001936 0.000543 -0.000011 19 C 0.000897 0.000234 -0.024674 0.003909 0.000011 -0.000113 20 C 0.003909 -0.024676 0.000233 0.000897 -0.000113 0.000011 21 O -0.000121 -0.000053 -0.000054 -0.000121 0.000000 0.000000 22 O 0.000077 0.001973 -0.000014 -0.000008 0.000001 0.000000 23 O -0.000008 -0.000014 0.001972 0.000077 0.000000 0.000001 7 8 9 10 11 12 1 C -0.038589 -0.003667 -0.027327 0.000363 0.006236 -0.032790 2 C 0.341994 -0.024709 -0.036154 0.002373 -0.000110 0.371813 3 C -0.036154 0.002373 0.341997 -0.024711 0.371814 -0.000110 4 C -0.027328 0.000363 -0.038590 -0.003667 -0.032790 0.006236 5 H 0.003117 0.000675 0.000050 -0.000009 -0.000123 -0.005368 6 H 0.000051 -0.000009 0.003117 0.000676 -0.005368 -0.000123 7 C 5.426810 0.357094 0.241731 -0.028879 0.005682 -0.040549 8 H 0.357094 0.539861 -0.028879 -0.006506 -0.000129 -0.003529 9 C 0.241731 -0.028879 5.426806 0.357094 -0.040550 0.005681 10 H -0.028879 -0.006506 0.357094 0.539863 -0.003529 -0.000129 11 H 0.005682 -0.000129 -0.040550 -0.003529 0.582309 -0.000001 12 H -0.040549 -0.003529 0.005681 -0.000129 -0.000001 0.582308 13 C -0.022886 0.000052 -0.039579 0.004909 -0.037274 0.005093 14 H 0.001852 -0.000015 -0.010608 0.000081 -0.001333 -0.000129 15 H 0.000131 0.000012 0.005477 -0.000149 -0.002659 -0.000138 16 C -0.039579 0.004909 -0.022885 0.000052 0.005093 -0.037274 17 H -0.010608 0.000081 0.001852 -0.000015 -0.000129 -0.001333 18 H 0.005477 -0.000149 0.000131 0.000012 -0.000138 -0.002658 19 C -0.040146 0.003720 0.281891 -0.028500 -0.002334 -0.000077 20 C 0.281892 -0.028500 -0.040146 0.003720 -0.000077 -0.002334 21 O -0.090985 0.001936 -0.090984 0.001936 0.000088 0.000088 22 O -0.074814 -0.000852 0.003335 -0.000035 0.000001 0.003680 23 O 0.003335 -0.000035 -0.074814 -0.000851 0.003681 0.000001 13 14 15 16 17 18 1 C -0.031641 0.000994 0.001936 -0.036198 0.004603 -0.003987 2 C -0.040051 0.001182 0.001424 0.373517 -0.031882 -0.030661 3 C 0.373514 -0.031883 -0.030660 -0.040050 0.001183 0.001423 4 C -0.036196 0.004603 -0.003987 -0.031641 0.000994 0.001936 5 H -0.000170 0.000018 -0.000011 0.003503 -0.000169 0.000543 6 H 0.003503 -0.000169 0.000543 -0.000170 0.000018 -0.000011 7 C -0.022886 0.001852 0.000131 -0.039579 -0.010608 0.005477 8 H 0.000052 -0.000015 0.000012 0.004909 0.000081 -0.000149 9 C -0.039579 -0.010608 0.005477 -0.022885 0.001852 0.000131 10 H 0.004909 0.000081 -0.000149 0.000052 -0.000015 0.000012 11 H -0.037274 -0.001333 -0.002659 0.005093 -0.000129 -0.000138 12 H 0.005093 -0.000129 -0.000138 -0.037274 -0.001333 -0.002658 13 C 5.103566 0.364665 0.371822 0.344699 -0.032600 -0.029373 14 H 0.364665 0.565565 -0.032915 -0.032600 -0.007223 0.003828 15 H 0.371822 -0.032915 0.569820 -0.029373 0.003828 -0.010131 16 C 0.344699 -0.032600 -0.029373 5.103563 0.364664 0.371822 17 H -0.032600 -0.007223 0.003828 0.364664 0.565562 -0.032915 18 H -0.029373 0.003828 -0.010131 0.371822 -0.032915 0.569821 19 C -0.006784 0.010043 0.000105 0.001714 -0.000578 -0.000043 20 C 0.001714 -0.000578 -0.000043 -0.006784 0.010043 0.000105 21 O 0.001130 -0.000545 0.000019 0.001129 -0.000545 0.000019 22 O 0.000039 -0.000003 -0.000001 -0.002632 0.001605 -0.000008 23 O -0.002632 0.001604 -0.000008 0.000039 -0.000003 -0.000001 19 20 21 22 23 1 C 0.000897 0.003909 -0.000121 0.000077 -0.000008 2 C 0.000234 -0.024676 -0.000053 0.001973 -0.000014 3 C -0.024674 0.000233 -0.000054 -0.000014 0.001972 4 C 0.003909 0.000897 -0.000121 -0.000008 0.000077 5 H 0.000011 -0.000113 0.000000 0.000001 0.000000 6 H -0.000113 0.000011 0.000000 0.000000 0.000001 7 C -0.040146 0.281892 -0.090985 -0.074814 0.003335 8 H 0.003720 -0.028500 0.001936 -0.000852 -0.000035 9 C 0.281891 -0.040146 -0.090984 0.003335 -0.074814 10 H -0.028500 0.003720 0.001936 -0.000035 -0.000851 11 H -0.002334 -0.000077 0.000088 0.000001 0.003681 12 H -0.000077 -0.002334 0.000088 0.003680 0.000001 13 C -0.006784 0.001714 0.001130 0.000039 -0.002632 14 H 0.010043 -0.000578 -0.000545 -0.000003 0.001604 15 H 0.000105 -0.000043 0.000019 -0.000001 -0.000008 16 C 0.001714 -0.006784 0.001129 -0.002632 0.000039 17 H -0.000578 0.010043 -0.000545 0.001605 -0.000003 18 H -0.000043 0.000105 0.000019 -0.000008 -0.000001 19 C 4.386561 -0.014857 0.207602 -0.000020 0.598787 20 C -0.014857 4.386559 0.207606 0.598783 -0.000020 21 O 0.207602 0.207606 8.339073 -0.064844 -0.064844 22 O -0.000020 0.598783 -0.064844 7.970001 -0.000031 23 O 0.598787 -0.000020 -0.064844 -0.000031 7.969998 Mulliken charges: 1 1 C -0.110797 2 C -0.133794 3 C -0.133794 4 C -0.110797 5 H 0.140032 6 H 0.140032 7 C -0.218647 8 H 0.185903 9 C -0.218645 10 H 0.185901 11 H 0.151641 12 H 0.151640 13 C -0.295519 14 H 0.163567 15 H 0.154959 16 C -0.295517 17 H 0.163569 18 H 0.154958 19 C 0.622653 20 C 0.622655 21 O -0.447531 22 O -0.436234 23 O -0.436235 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.029235 2 C 0.017847 3 C 0.017847 4 C 0.029235 7 C -0.032745 9 C -0.032744 13 C 0.023007 16 C 0.023010 19 C 0.622653 20 C 0.622655 21 O -0.447531 22 O -0.436234 23 O -0.436235 Electronic spatial extent (au): = 1831.6115 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.5620 Y= -0.0001 Z= -1.3611 Tot= 4.7607 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.1498 YY= -82.5487 ZZ= -70.1641 XY= -0.0002 XZ= 1.9834 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1956 YY= -4.5945 ZZ= 7.7901 XY= -0.0002 XZ= 1.9834 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.1074 YYY= -0.0017 ZZZ= -0.2718 XYY= 25.6087 XXY= 0.0013 XXZ= -7.4954 XZZ= -8.7503 YZZ= 0.0004 YYZ= -2.9984 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1197.9328 YYYY= -841.1383 ZZZZ= -365.7033 XXXY= -0.0035 XXXZ= -5.4609 YYYX= -0.0007 YYYZ= -0.0002 ZZZX= 5.8456 ZZZY= -0.0007 XXYY= -360.7422 XXZZ= -247.8169 YYZZ= -182.7470 XXYZ= -0.0004 YYXZ= -1.1531 ZZXY= 0.0005 N-N= 8.327926790729D+02 E-N=-3.092857444258D+03 KE= 6.072058136095D+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 0.000025970 0.000010080 -0.000039721 2 6 -0.000020136 -0.000021638 -0.000038765 3 6 -0.000020795 0.000022913 -0.000039079 4 6 0.000026028 -0.000010780 -0.000039917 5 1 0.000012551 0.000002322 -0.000008371 6 1 0.000012231 -0.000002062 -0.000008570 7 6 -0.000007065 0.000024454 0.000174472 8 1 0.000001605 0.000009651 0.000003018 9 6 -0.000006213 -0.000025165 0.000174410 10 1 0.000001565 -0.000009447 0.000002696 11 1 -0.000004344 0.000002682 0.000001384 12 1 -0.000004324 -0.000003101 0.000001365 13 6 -0.000143844 0.000047563 0.000084499 14 1 -0.000032565 -0.000015663 0.000008829 15 1 -0.000020249 -0.000007426 -0.000010586 16 6 -0.000143736 -0.000047297 0.000084264 17 1 -0.000032478 0.000015602 0.000008847 18 1 -0.000020172 0.000007409 -0.000010460 19 6 0.000127752 0.000036708 -0.000003307 20 6 0.000126997 -0.000035453 -0.000004067 21 8 0.000275512 0.000000101 -0.000725046 22 8 -0.000076988 0.000085259 0.000191982 23 8 -0.000077303 -0.000086709 0.000192122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000725046 RMS 0.000112523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000276555 RMS 0.000093689 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00333 0.00532 0.00723 0.00783 0.01168 Eigenvalues --- 0.01198 0.01648 0.01870 0.01928 0.02799 Eigenvalues --- 0.03065 0.03484 0.04119 0.04391 0.04450 Eigenvalues --- 0.04899 0.04944 0.05128 0.05135 0.05419 Eigenvalues --- 0.05642 0.06372 0.07555 0.07759 0.07773 Eigenvalues --- 0.07860 0.08261 0.08710 0.09277 0.10516 Eigenvalues --- 0.12069 0.15714 0.15998 0.16004 0.19079 Eigenvalues --- 0.21806 0.23147 0.24051 0.24998 0.24998 Eigenvalues --- 0.25493 0.25576 0.26777 0.27207 0.28012 Eigenvalues --- 0.29143 0.30153 0.30260 0.34114 0.34114 Eigenvalues --- 0.34329 0.34329 0.34352 0.34352 0.34502 Eigenvalues --- 0.34502 0.35212 0.35212 0.42973 0.45446 Eigenvalues --- 0.51545 1.06017 1.06017 RFO step: Lambda=-3.90760568D-05 EMin= 3.33203128D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00436938 RMS(Int)= 0.00003001 Iteration 2 RMS(Cart)= 0.00003175 RMS(Int)= 0.00000801 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000801 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86228 -0.00005 0.00000 0.00009 0.00009 2.86237 R2 2.53016 -0.00011 0.00000 0.00013 0.00013 2.53029 R3 2.05332 -0.00001 0.00000 -0.00002 -0.00002 2.05330 R4 2.95361 0.00018 0.00000 0.00052 0.00052 2.95413 R5 2.06491 0.00000 0.00000 0.00001 0.00001 2.06491 R6 2.93912 0.00008 0.00000 0.00022 0.00022 2.93934 R7 2.86228 -0.00005 0.00000 0.00009 0.00009 2.86237 R8 2.95361 0.00018 0.00000 0.00052 0.00052 2.95413 R9 2.06491 0.00000 0.00000 0.00001 0.00001 2.06491 R10 2.93911 0.00008 0.00000 0.00022 0.00022 2.93933 R11 2.05332 -0.00001 0.00000 -0.00002 -0.00002 2.05330 R12 2.06779 -0.00001 0.00000 -0.00002 -0.00002 2.06777 R13 2.90981 0.00015 0.00000 -0.00033 -0.00033 2.90948 R14 2.87340 0.00010 0.00000 0.00024 0.00024 2.87364 R15 2.06779 -0.00001 0.00000 -0.00002 -0.00002 2.06777 R16 2.87340 0.00010 0.00000 0.00024 0.00024 2.87364 R17 2.07139 -0.00003 0.00000 -0.00008 -0.00008 2.07131 R18 2.06741 0.00001 0.00000 0.00002 0.00002 2.06743 R19 2.93884 0.00006 0.00000 -0.00005 -0.00005 2.93878 R20 2.07139 -0.00003 0.00000 -0.00008 -0.00008 2.07131 R21 2.06741 0.00001 0.00000 0.00002 0.00002 2.06743 R22 2.63268 -0.00015 0.00000 -0.00010 -0.00010 2.63258 R23 2.26322 -0.00007 0.00000 -0.00007 -0.00007 2.26315 R24 2.63268 -0.00015 0.00000 -0.00010 -0.00010 2.63258 R25 2.26321 -0.00007 0.00000 -0.00007 -0.00007 2.26315 A1 1.99787 0.00002 0.00000 -0.00002 -0.00003 1.99785 A2 2.11945 -0.00001 0.00000 0.00000 0.00000 2.11945 A3 2.16575 -0.00001 0.00000 0.00003 0.00003 2.16577 A4 1.85976 -0.00011 0.00000 -0.00150 -0.00151 1.85825 A5 1.97446 0.00001 0.00000 -0.00009 -0.00009 1.97436 A6 1.87941 -0.00007 0.00000 -0.00068 -0.00068 1.87874 A7 1.91381 -0.00005 0.00000 0.00001 0.00001 1.91382 A8 1.89814 0.00025 0.00000 0.00232 0.00232 1.90046 A9 1.93535 -0.00002 0.00000 0.00001 0.00000 1.93535 A10 1.85975 -0.00011 0.00000 -0.00150 -0.00150 1.85825 A11 1.97445 0.00001 0.00000 -0.00009 -0.00009 1.97436 A12 1.87942 -0.00007 0.00000 -0.00068 -0.00068 1.87874 A13 1.91381 -0.00005 0.00000 0.00001 0.00001 1.91382 A14 1.89815 0.00025 0.00000 0.00231 0.00231 1.90046 A15 1.93535 -0.00002 0.00000 0.00001 0.00000 1.93535 A16 1.99787 0.00002 0.00000 -0.00002 -0.00002 1.99785 A17 2.16575 -0.00001 0.00000 0.00003 0.00003 2.16577 A18 2.11945 -0.00001 0.00000 0.00000 0.00000 2.11945 A19 1.90403 -0.00013 0.00000 -0.00160 -0.00160 1.90243 A20 1.91467 -0.00005 0.00000 0.00001 0.00001 1.91468 A21 1.96968 0.00028 0.00000 0.00364 0.00365 1.97333 A22 1.96933 0.00011 0.00000 -0.00078 -0.00078 1.96855 A23 1.88243 -0.00012 0.00000 -0.00128 -0.00128 1.88115 A24 1.82375 -0.00007 0.00000 0.00016 0.00014 1.82389 A25 1.91467 -0.00005 0.00000 0.00001 0.00001 1.91468 A26 1.90403 -0.00013 0.00000 -0.00160 -0.00160 1.90243 A27 1.96968 0.00028 0.00000 0.00364 0.00365 1.97333 A28 1.96934 0.00011 0.00000 -0.00078 -0.00078 1.96856 A29 1.82375 -0.00007 0.00000 0.00016 0.00014 1.82389 A30 1.88243 -0.00012 0.00000 -0.00128 -0.00128 1.88116 A31 1.91813 0.00003 0.00000 0.00034 0.00034 1.91846 A32 1.89741 0.00000 0.00000 -0.00022 -0.00022 1.89718 A33 1.91119 -0.00003 0.00000 0.00000 0.00000 1.91119 A34 1.85943 0.00000 0.00000 0.00002 0.00002 1.85945 A35 1.94236 -0.00002 0.00000 0.00007 0.00007 1.94243 A36 1.93433 0.00003 0.00000 -0.00020 -0.00020 1.93413 A37 1.91119 -0.00003 0.00000 0.00000 0.00000 1.91119 A38 1.91813 0.00003 0.00000 0.00034 0.00034 1.91847 A39 1.89740 0.00000 0.00000 -0.00022 -0.00022 1.89718 A40 1.94236 -0.00002 0.00000 0.00007 0.00007 1.94243 A41 1.93433 0.00003 0.00000 -0.00021 -0.00020 1.93413 A42 1.85943 0.00000 0.00000 0.00002 0.00002 1.85945 A43 1.91665 0.00005 0.00000 -0.00006 -0.00010 1.91655 A44 2.24853 0.00004 0.00000 0.00031 0.00033 2.24886 A45 2.11794 -0.00009 0.00000 -0.00021 -0.00019 2.11775 A46 1.91665 0.00005 0.00000 -0.00006 -0.00010 1.91655 A47 2.24853 0.00004 0.00000 0.00031 0.00033 2.24886 A48 2.11794 -0.00009 0.00000 -0.00021 -0.00019 2.11775 A49 1.94317 0.00005 0.00000 0.00057 0.00051 1.94367 D1 -1.02194 -0.00013 0.00000 -0.00107 -0.00107 -1.02301 D2 -3.12619 0.00000 0.00000 -0.00001 -0.00001 -3.12621 D3 1.01209 0.00007 0.00000 0.00053 0.00052 1.01262 D4 2.13521 -0.00012 0.00000 -0.00144 -0.00144 2.13377 D5 0.03095 0.00001 0.00000 -0.00039 -0.00039 0.03057 D6 -2.11394 0.00008 0.00000 0.00015 0.00015 -2.11379 D7 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 D8 -3.12557 0.00001 0.00000 -0.00038 -0.00038 -3.12595 D9 3.12558 -0.00001 0.00000 0.00037 0.00037 3.12595 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.19558 0.00006 0.00000 0.00304 0.00303 -1.19255 D12 0.96978 0.00007 0.00000 0.00100 0.00100 0.97079 D13 2.99552 0.00012 0.00000 0.00341 0.00341 2.99892 D14 0.94719 -0.00002 0.00000 0.00200 0.00200 0.94919 D15 3.11255 -0.00001 0.00000 -0.00003 -0.00003 3.11252 D16 -1.14490 0.00004 0.00000 0.00238 0.00237 -1.14253 D17 3.06611 0.00008 0.00000 0.00346 0.00346 3.06957 D18 -1.05171 0.00009 0.00000 0.00143 0.00143 -1.05028 D19 0.97402 0.00014 0.00000 0.00384 0.00384 0.97786 D20 -0.95927 -0.00004 0.00000 -0.00046 -0.00046 -0.95974 D21 -3.09796 -0.00001 0.00000 -0.00077 -0.00077 -3.09873 D22 1.15633 -0.00002 0.00000 -0.00085 -0.00085 1.15548 D23 1.04951 -0.00007 0.00000 -0.00140 -0.00140 1.04810 D24 -1.08918 -0.00005 0.00000 -0.00171 -0.00171 -1.09089 D25 -3.11808 -0.00006 0.00000 -0.00179 -0.00179 -3.11987 D26 -3.12798 0.00001 0.00000 0.00011 0.00011 -3.12787 D27 1.01651 0.00004 0.00000 -0.00020 -0.00020 1.01632 D28 -1.01238 0.00002 0.00000 -0.00028 -0.00028 -1.01266 D29 1.02194 0.00013 0.00000 0.00108 0.00108 1.02302 D30 -2.13520 0.00012 0.00000 0.00143 0.00143 -2.13376 D31 3.12618 0.00000 0.00000 0.00003 0.00003 3.12621 D32 -0.03095 -0.00001 0.00000 0.00038 0.00038 -0.03057 D33 -1.01210 -0.00007 0.00000 -0.00051 -0.00051 -1.01261 D34 2.11395 -0.00008 0.00000 -0.00016 -0.00016 2.11379 D35 -0.96984 -0.00007 0.00000 -0.00096 -0.00096 -0.97080 D36 1.19553 -0.00006 0.00000 -0.00299 -0.00299 1.19254 D37 -2.99557 -0.00012 0.00000 -0.00337 -0.00336 -2.99893 D38 -3.11260 0.00001 0.00000 0.00007 0.00007 -3.11253 D39 -0.94724 0.00002 0.00000 -0.00196 -0.00196 -0.94919 D40 1.14485 -0.00004 0.00000 -0.00234 -0.00233 1.14252 D41 1.05166 -0.00009 0.00000 -0.00139 -0.00139 1.05027 D42 -3.06616 -0.00008 0.00000 -0.00342 -0.00342 -3.06957 D43 -0.97407 -0.00014 0.00000 -0.00380 -0.00379 -0.97786 D44 3.09792 0.00001 0.00000 0.00079 0.00079 3.09871 D45 -1.15638 0.00002 0.00000 0.00088 0.00088 -1.15550 D46 0.95923 0.00004 0.00000 0.00049 0.00049 0.95972 D47 1.08914 0.00005 0.00000 0.00172 0.00173 1.09087 D48 3.11803 0.00006 0.00000 0.00181 0.00181 3.11984 D49 -1.04955 0.00007 0.00000 0.00142 0.00142 -1.04812 D50 -1.01655 -0.00004 0.00000 0.00022 0.00022 -1.01634 D51 1.01234 -0.00002 0.00000 0.00030 0.00030 1.01264 D52 3.12794 -0.00001 0.00000 -0.00009 -0.00008 3.12786 D53 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00001 D54 -2.12673 0.00013 0.00000 0.00254 0.00254 -2.12419 D55 2.11613 0.00026 0.00000 0.00437 0.00437 2.12050 D56 2.12681 -0.00013 0.00000 -0.00261 -0.00261 2.12421 D57 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00001 D58 -2.04029 0.00013 0.00000 0.00180 0.00180 -2.03848 D59 -2.11605 -0.00026 0.00000 -0.00444 -0.00444 -2.12049 D60 2.04037 -0.00013 0.00000 -0.00186 -0.00186 2.03850 D61 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00000 D62 -2.05699 -0.00017 0.00000 -0.01268 -0.01268 -2.06968 D63 1.07262 -0.00010 0.00000 -0.00881 -0.00881 1.06381 D64 2.12172 -0.00011 0.00000 -0.01208 -0.01208 2.10964 D65 -1.03186 -0.00004 0.00000 -0.00820 -0.00820 -1.04006 D66 0.02226 -0.00014 0.00000 -0.01063 -0.01063 0.01163 D67 -3.13131 -0.00007 0.00000 -0.00676 -0.00676 -3.13807 D68 2.05693 0.00017 0.00000 0.01274 0.01274 2.06966 D69 -1.07268 0.00010 0.00000 0.00884 0.00884 -1.06384 D70 -0.02233 0.00014 0.00000 0.01069 0.01069 -0.01164 D71 3.13125 0.00007 0.00000 0.00679 0.00679 3.13804 D72 -2.12179 0.00011 0.00000 0.01213 0.01213 -2.10965 D73 1.03179 0.00004 0.00000 0.00823 0.00824 1.04003 D74 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D75 2.12421 0.00001 0.00000 0.00045 0.00045 2.12466 D76 -2.09310 0.00001 0.00000 0.00039 0.00039 -2.09271 D77 -2.12415 -0.00001 0.00000 -0.00049 -0.00049 -2.12463 D78 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00002 D79 2.06591 0.00000 0.00000 -0.00008 -0.00008 2.06583 D80 2.09317 -0.00001 0.00000 -0.00043 -0.00043 2.09274 D81 -2.06584 0.00000 0.00000 0.00004 0.00004 -2.06579 D82 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 D83 0.03829 -0.00023 0.00000 -0.01831 -0.01831 0.01998 D84 -3.11424 -0.00017 0.00000 -0.01475 -0.01475 -3.12899 D85 -0.03826 0.00023 0.00000 0.01829 0.01829 -0.01998 D86 3.11426 0.00017 0.00000 0.01475 0.01475 3.12901 Item Value Threshold Converged? Maximum Force 0.000277 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.036118 0.001800 NO RMS Displacement 0.004372 0.001200 NO Predicted change in Energy=-1.957622D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.385616 -0.669366 -0.733470 2 6 0 -1.183540 -1.296827 -0.058475 3 6 0 -1.183453 1.296895 -0.058294 4 6 0 -2.385571 0.669608 -0.733378 5 1 0 -3.177037 -1.278316 -1.161780 6 1 0 -3.176951 1.278670 -1.161603 7 6 0 0.076787 -0.769768 -0.818448 8 1 0 0.087626 -1.193549 -1.827211 9 6 0 0.076837 0.769862 -0.818346 10 1 0 0.087689 1.193781 -1.827050 11 1 0 -1.198182 2.389193 -0.084236 12 1 0 -1.198341 -2.389121 -0.084570 13 6 0 -1.141398 0.777500 1.407250 14 1 0 -0.257734 1.175463 1.919279 15 1 0 -2.012848 1.166310 1.942339 16 6 0 -1.141461 -0.777637 1.407142 17 1 0 -0.257838 -1.175744 1.919132 18 1 0 -2.012953 -1.166448 1.942162 19 6 0 1.383754 1.150555 -0.140513 20 6 0 1.383678 -1.150635 -0.140659 21 8 0 2.073780 -0.000086 0.234484 22 8 0 1.823475 -2.241740 0.083681 23 8 0 1.823632 2.241604 0.083947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514699 0.000000 3 C 2.401508 2.593722 0.000000 4 C 1.338974 2.401508 1.514700 0.000000 5 H 1.086561 2.278520 3.438571 2.145776 0.000000 6 H 2.145775 3.438570 2.278521 1.086561 2.556986 7 C 2.465915 1.563258 2.537152 2.853463 3.311173 8 H 2.754626 2.180586 3.308628 3.283980 3.332867 9 C 2.853464 2.537155 1.563258 2.465913 3.860139 10 H 3.283972 3.308627 2.180581 2.754613 4.148769 11 H 3.344591 3.686140 1.092706 2.188208 4.304369 12 H 2.188207 1.092706 3.686139 3.344591 2.511873 13 C 2.867783 2.540267 1.555428 2.478285 3.869123 14 H 3.868896 3.298613 2.186892 3.438048 4.902682 15 H 3.266285 3.279947 2.169673 2.746834 4.119112 16 C 2.478280 1.555430 2.540266 2.867779 3.315661 17 H 3.438046 2.186896 3.298624 3.868899 4.245499 18 H 2.746812 2.169671 3.279932 3.266261 3.316935 19 C 4.227513 3.547874 2.572689 3.845856 5.267182 20 C 3.845858 2.572690 3.547866 4.227510 4.675373 21 O 4.612059 3.518166 3.518159 4.612056 5.581621 22 O 4.566897 3.155187 4.645828 5.182625 5.242564 23 O 5.182633 4.645843 3.155197 4.566901 6.240862 6 7 8 9 10 6 H 0.000000 7 C 3.860138 0.000000 8 H 4.148778 1.094217 0.000000 9 C 3.311170 1.539630 2.207466 0.000000 10 H 3.332851 2.207470 2.387330 1.094216 0.000000 11 H 2.511873 3.484774 4.186563 2.187882 2.473838 12 H 4.304368 2.187883 2.473843 3.484778 4.186561 13 C 3.315668 2.971825 3.982118 2.537209 3.484916 14 H 4.245505 3.375052 4.446086 2.787659 3.762265 15 H 3.316959 3.966979 4.918377 3.485016 4.315241 16 C 3.869118 2.537212 3.484921 2.971835 3.982123 17 H 4.902683 2.787675 3.762279 3.375081 4.446113 18 H 4.119084 3.485016 4.315245 3.966979 4.918367 19 C 4.675368 2.419793 3.165395 1.520663 2.127454 20 C 5.267180 1.520664 2.127452 2.419793 3.165405 21 O 5.581617 2.385174 3.101572 2.385173 3.101580 22 O 6.240856 2.455902 2.786285 3.596407 4.297285 23 O 5.242563 3.596407 4.297268 2.455901 2.786277 11 12 13 14 15 11 H 0.000000 12 H 4.778314 0.000000 13 C 2.196659 3.500893 0.000000 14 H 2.524214 4.195999 1.096089 0.000000 15 H 2.503225 4.172873 1.094038 1.755290 0.000000 16 C 3.500892 2.196661 1.555137 2.204055 2.196516 17 H 4.196011 2.524213 2.204056 2.351207 2.926741 18 H 4.172856 2.503230 2.196514 2.926750 2.332758 19 C 2.864225 4.381740 2.985152 2.633979 3.984398 20 C 4.381731 2.864230 3.534082 3.514017 4.609068 21 O 4.063985 4.063995 3.509614 3.107476 4.580150 22 O 5.532102 3.030082 4.433748 4.402060 5.457727 23 O 3.030087 5.532118 3.561760 2.972740 4.396415 16 17 18 19 20 16 C 0.000000 17 H 1.096089 0.000000 18 H 1.094038 1.755291 0.000000 19 C 3.534101 3.514062 4.609084 0.000000 20 C 2.985154 2.633998 3.984407 2.301190 0.000000 21 O 3.509627 3.107515 4.580169 1.393103 1.393103 22 O 3.561740 2.972725 4.396406 3.428015 1.197606 23 O 4.433784 4.402123 5.457762 1.197606 3.428015 21 22 23 21 O 0.000000 22 O 2.260621 0.000000 23 O 2.260621 4.483344 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.335159 0.669465 -0.684712 2 6 0 1.117211 1.296855 -0.038725 3 6 0 1.117191 -1.296867 -0.038698 4 6 0 2.335148 -0.669509 -0.684700 5 1 0 3.136615 1.278461 -1.093868 6 1 0 3.136594 -1.278525 -1.093843 7 6 0 -0.124499 0.769809 -0.828759 8 1 0 -0.111134 1.193649 -1.837467 9 6 0 -0.124509 -0.769821 -0.828749 10 1 0 -0.111136 -1.193681 -1.837447 11 1 0 1.132567 -2.389164 -0.064344 12 1 0 1.132605 2.389151 -0.064393 13 6 0 1.039959 -0.777560 1.425444 14 1 0 0.144271 -1.175576 1.916094 15 1 0 1.898326 -1.166379 1.981272 16 6 0 1.039982 0.777577 1.425430 17 1 0 0.144315 1.175631 1.916087 18 1 0 1.898372 1.166379 1.981234 19 6 0 -1.447308 -1.150588 -0.182500 20 6 0 -1.447291 1.150602 -0.182510 21 8 0 -2.146166 0.000013 0.175895 22 8 0 -1.892375 2.241683 0.031274 23 8 0 -1.892417 -2.241661 0.031273 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2699416 0.9074150 0.6737053 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 832.4223688305 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.48D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000010 -0.001021 -0.000009 Ang= -0.12 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.755777199 A.U. after 10 cycles NFock= 10 Conv=0.82D-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 -0.000056218 0.000085577 -0.000053626 2 6 0.000068611 -0.000007359 -0.000087710 3 6 0.000068496 0.000008068 -0.000088433 4 6 -0.000056556 -0.000085480 -0.000052750 5 1 -0.000010339 0.000007364 -0.000004760 6 1 -0.000010330 -0.000007304 -0.000004721 7 6 -0.000211948 -0.000068505 0.000454872 8 1 0.000059123 -0.000018926 -0.000038408 9 6 -0.000213431 0.000068192 0.000456277 10 1 0.000059865 0.000018640 -0.000038653 11 1 0.000000678 -0.000000445 0.000006034 12 1 0.000000765 0.000000380 0.000006129 13 6 0.000032775 0.000023200 -0.000084773 14 1 0.000064381 0.000009996 -0.000020474 15 1 -0.000001583 0.000025843 -0.000025596 16 6 0.000032495 -0.000023439 -0.000085158 17 1 0.000064541 -0.000010007 -0.000020539 18 1 -0.000001398 -0.000026029 -0.000025389 19 6 0.000165757 -0.000044927 -0.000267073 20 6 0.000164041 0.000045410 -0.000264536 21 8 -0.000000114 -0.000000059 -0.000195724 22 8 -0.000109532 0.000004033 0.000217004 23 8 -0.000110079 -0.000004225 0.000218006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000456277 RMS 0.000118217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000215486 RMS 0.000049128 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -2.49D-05 DEPred=-1.96D-05 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 5.09D-02 DXNew= 5.0454D-01 1.5270D-01 Trust test= 1.27D+00 RLast= 5.09D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00333 0.00430 0.00531 0.00783 0.01166 Eigenvalues --- 0.01184 0.01649 0.01871 0.01976 0.02854 Eigenvalues --- 0.03061 0.03480 0.04122 0.04388 0.04602 Eigenvalues --- 0.04899 0.04937 0.05131 0.05159 0.05388 Eigenvalues --- 0.05643 0.06310 0.07550 0.07756 0.07782 Eigenvalues --- 0.07858 0.08284 0.08726 0.09641 0.10511 Eigenvalues --- 0.12392 0.15744 0.16001 0.16005 0.19084 Eigenvalues --- 0.22028 0.23157 0.24045 0.24993 0.24999 Eigenvalues --- 0.25493 0.25907 0.27050 0.28011 0.28099 Eigenvalues --- 0.29144 0.30135 0.30583 0.34114 0.34158 Eigenvalues --- 0.34329 0.34350 0.34352 0.34365 0.34502 Eigenvalues --- 0.34502 0.35212 0.35213 0.42908 0.45448 Eigenvalues --- 0.51531 1.06017 1.06024 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.23880772D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.37421 -0.37421 Iteration 1 RMS(Cart)= 0.00415078 RMS(Int)= 0.00004345 Iteration 2 RMS(Cart)= 0.00005223 RMS(Int)= 0.00000839 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000839 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86237 0.00010 0.00003 0.00040 0.00043 2.86280 R2 2.53029 -0.00003 0.00005 -0.00015 -0.00010 2.53019 R3 2.05330 0.00001 -0.00001 0.00002 0.00001 2.05331 R4 2.95413 -0.00022 0.00019 -0.00103 -0.00084 2.95329 R5 2.06491 0.00000 0.00000 0.00000 0.00000 2.06492 R6 2.93934 -0.00013 0.00008 -0.00055 -0.00047 2.93887 R7 2.86237 0.00010 0.00003 0.00040 0.00043 2.86280 R8 2.95413 -0.00022 0.00020 -0.00103 -0.00083 2.95330 R9 2.06491 0.00000 0.00000 0.00000 0.00000 2.06492 R10 2.93933 -0.00013 0.00008 -0.00055 -0.00047 2.93886 R11 2.05330 0.00001 -0.00001 0.00002 0.00001 2.05331 R12 2.06777 0.00004 -0.00001 0.00017 0.00016 2.06793 R13 2.90948 0.00007 -0.00012 0.00021 0.00009 2.90957 R14 2.87364 -0.00002 0.00009 -0.00005 0.00004 2.87368 R15 2.06777 0.00004 -0.00001 0.00017 0.00016 2.06793 R16 2.87364 -0.00002 0.00009 -0.00005 0.00004 2.87368 R17 2.07131 0.00005 -0.00003 0.00017 0.00014 2.07145 R18 2.06743 0.00000 0.00001 0.00000 0.00000 2.06744 R19 2.93878 0.00002 -0.00002 0.00034 0.00032 2.93910 R20 2.07131 0.00005 -0.00003 0.00017 0.00014 2.07145 R21 2.06743 0.00000 0.00001 0.00000 0.00000 2.06744 R22 2.63258 -0.00007 -0.00004 -0.00019 -0.00023 2.63235 R23 2.26315 0.00000 -0.00003 -0.00002 -0.00004 2.26311 R24 2.63258 -0.00007 -0.00004 -0.00019 -0.00023 2.63235 R25 2.26315 0.00000 -0.00003 -0.00002 -0.00004 2.26311 A1 1.99785 -0.00001 -0.00001 0.00009 0.00008 1.99793 A2 2.11945 0.00002 0.00000 0.00006 0.00006 2.11952 A3 2.16577 -0.00001 0.00001 -0.00015 -0.00014 2.16563 A4 1.85825 0.00003 -0.00056 0.00007 -0.00049 1.85776 A5 1.97436 -0.00001 -0.00003 0.00017 0.00014 1.97450 A6 1.87874 0.00005 -0.00025 0.00054 0.00029 1.87902 A7 1.91382 0.00002 0.00000 0.00017 0.00017 1.91399 A8 1.90046 -0.00011 0.00087 -0.00109 -0.00023 1.90023 A9 1.93535 0.00001 0.00000 0.00008 0.00009 1.93544 A10 1.85825 0.00003 -0.00056 0.00007 -0.00049 1.85776 A11 1.97436 -0.00001 -0.00003 0.00017 0.00014 1.97450 A12 1.87874 0.00005 -0.00025 0.00053 0.00028 1.87902 A13 1.91382 0.00002 0.00000 0.00017 0.00017 1.91399 A14 1.90046 -0.00011 0.00087 -0.00109 -0.00023 1.90023 A15 1.93535 0.00001 0.00000 0.00009 0.00009 1.93544 A16 1.99785 -0.00001 -0.00001 0.00009 0.00008 1.99793 A17 2.16577 -0.00001 0.00001 -0.00015 -0.00014 2.16563 A18 2.11945 0.00002 0.00000 0.00006 0.00006 2.11952 A19 1.90243 -0.00004 -0.00060 -0.00054 -0.00114 1.90130 A20 1.91468 0.00001 0.00000 0.00020 0.00020 1.91488 A21 1.97333 0.00006 0.00137 0.00172 0.00309 1.97642 A22 1.96855 0.00002 -0.00029 -0.00007 -0.00036 1.96820 A23 1.88115 -0.00003 -0.00048 -0.00126 -0.00174 1.87941 A24 1.82389 -0.00002 0.00005 -0.00001 0.00004 1.82393 A25 1.91468 0.00001 0.00000 0.00020 0.00021 1.91488 A26 1.90243 -0.00004 -0.00060 -0.00053 -0.00113 1.90129 A27 1.97333 0.00006 0.00137 0.00173 0.00310 1.97643 A28 1.96856 0.00002 -0.00029 -0.00007 -0.00036 1.96820 A29 1.82389 -0.00002 0.00005 -0.00001 0.00004 1.82393 A30 1.88116 -0.00003 -0.00048 -0.00127 -0.00175 1.87941 A31 1.91846 -0.00003 0.00013 -0.00058 -0.00045 1.91801 A32 1.89718 -0.00002 -0.00008 -0.00019 -0.00027 1.89691 A33 1.91119 0.00001 0.00000 0.00012 0.00012 1.91131 A34 1.85945 0.00002 0.00001 0.00035 0.00035 1.85980 A35 1.94243 0.00002 0.00003 -0.00024 -0.00021 1.94222 A36 1.93413 0.00000 -0.00008 0.00053 0.00045 1.93458 A37 1.91119 0.00001 0.00000 0.00012 0.00012 1.91131 A38 1.91847 -0.00003 0.00013 -0.00058 -0.00046 1.91801 A39 1.89718 -0.00002 -0.00008 -0.00018 -0.00027 1.89691 A40 1.94243 0.00002 0.00003 -0.00024 -0.00021 1.94222 A41 1.93413 0.00000 -0.00008 0.00053 0.00046 1.93458 A42 1.85945 0.00002 0.00001 0.00035 0.00035 1.85980 A43 1.91655 0.00000 -0.00004 -0.00011 -0.00020 1.91635 A44 2.24886 0.00000 0.00012 0.00007 0.00016 2.24902 A45 2.11775 -0.00001 -0.00007 -0.00010 -0.00020 2.11754 A46 1.91655 0.00000 -0.00004 -0.00011 -0.00020 1.91635 A47 2.24886 0.00000 0.00012 0.00007 0.00016 2.24902 A48 2.11775 -0.00001 -0.00007 -0.00009 -0.00020 2.11755 A49 1.94367 0.00004 0.00019 0.00032 0.00049 1.94416 D1 -1.02301 0.00003 -0.00040 0.00035 -0.00005 -1.02306 D2 -3.12621 0.00000 -0.00001 -0.00001 -0.00001 -3.12622 D3 1.01262 -0.00005 0.00020 -0.00061 -0.00042 1.01220 D4 2.13377 0.00004 -0.00054 0.00035 -0.00019 2.13358 D5 0.03057 0.00000 -0.00014 -0.00001 -0.00015 0.03041 D6 -2.11379 -0.00004 0.00006 -0.00061 -0.00056 -2.11434 D7 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 D8 -3.12595 0.00000 -0.00014 0.00000 -0.00015 -3.12609 D9 3.12595 0.00000 0.00014 0.00001 0.00015 3.12610 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.19255 -0.00002 0.00114 0.00003 0.00117 -1.19138 D12 0.97079 -0.00002 0.00038 -0.00028 0.00010 0.97088 D13 2.99892 0.00001 0.00127 0.00089 0.00217 3.00109 D14 0.94919 -0.00001 0.00075 0.00038 0.00113 0.95032 D15 3.11252 0.00000 -0.00001 0.00008 0.00007 3.11259 D16 -1.14253 0.00002 0.00089 0.00125 0.00213 -1.14039 D17 3.06957 -0.00005 0.00130 -0.00009 0.00120 3.07077 D18 -1.05028 -0.00004 0.00054 -0.00040 0.00013 -1.05015 D19 0.97786 -0.00002 0.00144 0.00077 0.00220 0.98006 D20 -0.95974 0.00003 -0.00017 0.00054 0.00037 -0.95937 D21 -3.09873 0.00002 -0.00029 0.00114 0.00085 -3.09788 D22 1.15548 0.00003 -0.00032 0.00116 0.00084 1.15631 D23 1.04810 0.00004 -0.00052 0.00035 -0.00017 1.04793 D24 -1.09089 0.00003 -0.00064 0.00095 0.00031 -1.09058 D25 -3.11987 0.00004 -0.00067 0.00097 0.00030 -3.11957 D26 -3.12787 0.00000 0.00004 -0.00009 -0.00005 -3.12793 D27 1.01632 -0.00001 -0.00007 0.00051 0.00043 1.01675 D28 -1.01266 0.00000 -0.00011 0.00052 0.00042 -1.01225 D29 1.02302 -0.00003 0.00040 -0.00037 0.00004 1.02305 D30 -2.13376 -0.00004 0.00054 -0.00036 0.00018 -2.13358 D31 3.12621 0.00000 0.00001 0.00000 0.00001 3.12622 D32 -0.03057 0.00000 0.00014 0.00001 0.00015 -0.03042 D33 -1.01261 0.00005 -0.00019 0.00060 0.00041 -1.01221 D34 2.11379 0.00004 -0.00006 0.00061 0.00055 2.11434 D35 -0.97080 0.00002 -0.00036 0.00027 -0.00008 -0.97088 D36 1.19254 0.00002 -0.00112 -0.00004 -0.00115 1.19139 D37 -2.99893 -0.00001 -0.00126 -0.00090 -0.00216 -3.00109 D38 -3.11253 0.00000 0.00003 -0.00008 -0.00005 -3.11258 D39 -0.94919 0.00001 -0.00073 -0.00039 -0.00112 -0.95032 D40 1.14252 -0.00002 -0.00087 -0.00126 -0.00213 1.14039 D41 1.05027 0.00004 -0.00052 0.00039 -0.00013 1.05015 D42 -3.06957 0.00005 -0.00128 0.00008 -0.00120 -3.07077 D43 -0.97786 0.00002 -0.00142 -0.00078 -0.00220 -0.98006 D44 3.09871 -0.00002 0.00030 -0.00112 -0.00083 3.09788 D45 -1.15550 -0.00002 0.00033 -0.00114 -0.00081 -1.15631 D46 0.95972 -0.00003 0.00018 -0.00053 -0.00035 0.95937 D47 1.09087 -0.00003 0.00065 -0.00093 -0.00028 1.09058 D48 3.11984 -0.00004 0.00068 -0.00094 -0.00027 3.11958 D49 -1.04812 -0.00004 0.00053 -0.00034 0.00020 -1.04793 D50 -1.01634 0.00001 0.00008 -0.00049 -0.00041 -1.01675 D51 1.01264 0.00000 0.00011 -0.00050 -0.00039 1.01225 D52 3.12786 0.00000 -0.00003 0.00010 0.00007 3.12793 D53 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 D54 -2.12419 0.00002 0.00095 0.00059 0.00154 -2.12264 D55 2.12050 0.00007 0.00164 0.00215 0.00379 2.12429 D56 2.12421 -0.00002 -0.00098 -0.00059 -0.00156 2.12264 D57 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 D58 -2.03848 0.00004 0.00067 0.00156 0.00224 -2.03625 D59 -2.12049 -0.00007 -0.00166 -0.00214 -0.00380 -2.12429 D60 2.03850 -0.00004 -0.00070 -0.00155 -0.00225 2.03626 D61 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 D62 -2.06968 -0.00005 -0.00475 -0.00355 -0.00830 -2.07798 D63 1.06381 -0.00013 -0.00330 -0.02188 -0.02518 1.03863 D64 2.10964 -0.00002 -0.00452 -0.00309 -0.00761 2.10203 D65 -1.04006 -0.00010 -0.00307 -0.02142 -0.02449 -1.06455 D66 0.01163 -0.00002 -0.00398 -0.00240 -0.00637 0.00526 D67 -3.13807 -0.00010 -0.00253 -0.02072 -0.02325 3.12186 D68 2.06966 0.00005 0.00477 0.00354 0.00831 2.07797 D69 -1.06384 0.00013 0.00331 0.02198 0.02529 -1.03856 D70 -0.01164 0.00002 0.00400 0.00237 0.00637 -0.00527 D71 3.13804 0.00010 0.00254 0.02081 0.02335 -3.12179 D72 -2.10965 0.00002 0.00454 0.00308 0.00762 -2.10204 D73 1.04003 0.00010 0.00308 0.02152 0.02460 1.06462 D74 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 D75 2.12466 -0.00001 0.00017 -0.00082 -0.00065 2.12402 D76 -2.09271 0.00002 0.00014 -0.00019 -0.00005 -2.09276 D77 -2.12463 0.00001 -0.00018 0.00080 0.00061 -2.12402 D78 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 D79 2.06583 0.00003 -0.00003 0.00061 0.00058 2.06641 D80 2.09274 -0.00002 -0.00016 0.00017 0.00001 2.09275 D81 -2.06579 -0.00003 0.00002 -0.00064 -0.00062 -2.06641 D82 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 D83 0.01998 -0.00003 -0.00685 -0.00408 -0.01094 0.00904 D84 -3.12899 -0.00010 -0.00552 -0.02090 -0.02641 3.12779 D85 -0.01998 0.00003 0.00684 0.00409 0.01094 -0.00904 D86 3.12901 0.00010 0.00552 0.02081 0.02632 -3.12786 Item Value Threshold Converged? Maximum Force 0.000215 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.027885 0.001800 NO RMS Displacement 0.004151 0.001200 NO Predicted change in Energy=-1.295594D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.385312 -0.669338 -0.733847 2 6 0 -1.183367 -1.297001 -0.058291 3 6 0 -1.183281 1.297075 -0.058119 4 6 0 -2.385269 0.669581 -0.733758 5 1 0 -3.176577 -1.278165 -1.162630 6 1 0 -3.176494 1.278518 -1.162459 7 6 0 0.076489 -0.769796 -0.818035 8 1 0 0.085728 -1.193249 -1.827046 9 6 0 0.076542 0.769883 -0.817932 10 1 0 0.085808 1.193471 -1.826886 11 1 0 -1.197948 2.389376 -0.084030 12 1 0 -1.198107 -2.389298 -0.084346 13 6 0 -1.141083 0.777591 1.407126 14 1 0 -0.256916 1.175377 1.918586 15 1 0 -2.012320 1.166860 1.942233 16 6 0 -1.141131 -0.777714 1.407022 17 1 0 -0.256988 -1.175622 1.918428 18 1 0 -2.012391 -1.167000 1.942079 19 6 0 1.386048 1.150637 -0.145097 20 6 0 1.385964 -1.150731 -0.145243 21 8 0 2.081108 -0.000095 0.219728 22 8 0 1.816848 -2.241590 0.096775 23 8 0 1.816981 2.241433 0.097123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514929 0.000000 3 C 2.401721 2.594075 0.000000 4 C 1.338919 2.401722 1.514929 0.000000 5 H 1.086566 2.278773 3.438755 2.145651 0.000000 6 H 2.145651 3.438755 2.278774 1.086566 2.556683 7 C 2.465288 1.562815 2.537015 2.852921 3.310532 8 H 2.752382 2.179417 3.307748 3.281956 3.330360 9 C 2.852920 2.537013 1.562818 2.465291 3.859547 10 H 3.281955 3.307746 2.179417 2.752383 4.146490 11 H 3.344820 3.686495 1.092707 2.188508 4.304556 12 H 2.188509 1.092707 3.686495 3.344821 2.512301 13 C 2.868009 2.540309 1.555180 2.478517 3.869498 14 H 3.868907 3.298334 2.186395 3.438116 4.902875 15 H 3.266826 3.280224 2.169255 2.747236 4.119929 16 C 2.478519 1.555181 2.540308 2.868010 3.316113 17 H 3.438118 2.186397 3.298331 3.868907 4.245873 18 H 2.747239 2.169254 3.280226 3.266829 3.317665 19 C 4.228723 3.549699 2.574968 3.847177 5.268018 20 C 3.847170 2.574959 3.549699 4.228721 4.676334 21 O 4.615853 3.523642 3.523647 4.615856 5.584589 22 O 4.562901 3.149220 4.641866 5.179043 5.239140 23 O 5.179031 4.641848 3.149203 4.562892 6.237802 6 7 8 9 10 6 H 0.000000 7 C 3.859548 0.000000 8 H 4.146492 1.094303 0.000000 9 C 3.310536 1.539679 2.207324 0.000000 10 H 3.330362 2.207325 2.386720 1.094303 0.000000 11 H 2.512301 3.484727 4.185825 2.187623 2.473008 12 H 4.304558 2.187620 2.473008 3.484724 4.185823 13 C 3.316111 2.971234 3.981098 2.536445 3.483827 14 H 4.245870 3.374012 4.444947 2.786423 3.761163 15 H 3.317662 3.966464 4.917253 3.484171 4.313827 16 C 3.869500 2.536443 3.483827 2.971230 3.981095 17 H 4.902875 2.786420 3.761162 3.374004 4.444940 18 H 4.119934 3.484167 4.313826 3.966462 4.917252 19 C 4.676342 2.419888 3.164425 1.520687 2.126235 20 C 5.268017 1.520686 2.126237 2.419888 3.164429 21 O 5.584592 2.384930 3.097489 2.384930 3.097491 22 O 6.237812 2.455994 2.792290 3.596433 4.300770 23 O 5.239136 3.596432 4.300779 2.455995 2.792310 11 12 13 14 15 11 H 0.000000 12 H 4.778673 0.000000 13 C 2.196503 3.500989 0.000000 14 H 2.523847 4.195769 1.096164 0.000000 15 H 2.502695 4.173275 1.094040 1.755583 0.000000 16 C 3.500989 2.196503 1.555306 2.204109 2.196996 17 H 4.195766 2.523849 2.204109 2.350999 2.927282 18 H 4.173277 2.502692 2.196996 2.927281 2.333861 19 C 2.866224 4.383228 2.989138 2.637941 3.988247 20 C 4.383230 2.866213 3.537547 3.516991 4.612712 21 O 4.068667 4.068661 3.520969 3.119970 4.591836 22 O 5.528791 3.024000 4.425136 4.392626 5.448465 23 O 3.023988 5.528774 3.550926 2.958927 4.384367 16 17 18 19 20 16 C 0.000000 17 H 1.096164 0.000000 18 H 1.094040 1.755584 0.000000 19 C 3.537548 3.516986 4.612715 0.000000 20 C 2.989126 2.637925 3.988232 2.301369 0.000000 21 O 3.520963 3.119958 4.591829 1.392979 1.392979 22 O 3.550960 2.958970 4.384400 3.428017 1.197584 23 O 4.425100 4.392580 5.448428 1.197584 3.428016 21 22 23 21 O 0.000000 22 O 2.260365 0.000000 23 O 2.260364 4.483023 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.335094 0.669480 -0.684183 2 6 0 1.116899 1.297044 -0.038293 3 6 0 1.116918 -1.297031 -0.038317 4 6 0 2.335104 -0.669439 -0.684195 5 1 0 3.136622 1.278372 -1.093365 6 1 0 3.136642 -1.278311 -1.093387 7 6 0 -0.123902 0.769846 -0.828778 8 1 0 -0.108384 1.193375 -1.837680 9 6 0 -0.123893 -0.769833 -0.828792 10 1 0 -0.108368 -1.193345 -1.837701 11 1 0 1.132263 -2.389330 -0.063942 12 1 0 1.132228 2.389343 -0.063896 13 6 0 1.038737 -0.777661 1.425489 14 1 0 0.142297 -1.175521 1.915058 15 1 0 1.896590 -1.166936 1.981795 16 6 0 1.038722 0.777644 1.425503 17 1 0 0.142274 1.175478 1.915078 18 1 0 1.896568 1.166925 1.981818 19 6 0 -1.449508 -1.150691 -0.188337 20 6 0 -1.449516 1.150678 -0.188309 21 8 0 -2.153363 -0.000013 0.159399 22 8 0 -1.886258 2.241501 0.043139 23 8 0 -1.886211 -2.241522 0.043148 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2700278 0.9077814 0.6738872 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 832.4472715900 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.53D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000006 0.000172 -0.000007 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.755766342 A.U. after 10 cycles NFock= 10 Conv=0.67D-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 0.000008922 0.000023774 -0.000003652 2 6 0.000188713 -0.000028822 -0.000011385 3 6 0.000189648 0.000028789 -0.000011224 4 6 0.000009453 -0.000023850 -0.000004109 5 1 -0.000003501 -0.000006240 0.000009799 6 1 -0.000003258 0.000006102 0.000009866 7 6 0.000155531 -0.000120939 -0.000445690 8 1 -0.000034583 0.000085045 -0.000147207 9 6 0.000156123 0.000121671 -0.000448134 10 1 -0.000035172 -0.000085576 -0.000147668 11 1 -0.000011000 -0.000012863 0.000008076 12 1 -0.000011172 0.000012968 0.000008031 13 6 0.000055344 -0.000011952 0.000012723 14 1 -0.000019994 0.000005627 -0.000036394 15 1 0.000003968 -0.000018667 0.000024917 16 6 0.000054570 0.000011939 0.000012210 17 1 -0.000019951 -0.000005700 -0.000036399 18 1 0.000004076 0.000018730 0.000025143 19 6 -0.000921930 -0.000129538 0.001581548 20 6 -0.000916032 0.000128648 0.001571674 21 8 0.000444487 -0.000000181 -0.000757185 22 8 0.000351773 -0.000113152 -0.000605601 23 8 0.000353985 0.000114185 -0.000609338 ------------------------------------------------------------------- Cartesian Forces: Max 0.001581548 RMS 0.000363230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000387214 RMS 0.000105351 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= 1.09D-05 DEPred=-1.30D-05 R=-8.38D-01 Trust test=-8.38D-01 RLast= 7.52D-02 DXMaxT set to 1.50D-01 ITU= -1 1 0 Eigenvalues --- 0.00304 0.00333 0.00531 0.00783 0.01168 Eigenvalues --- 0.01649 0.01871 0.01964 0.02789 0.02883 Eigenvalues --- 0.03060 0.03475 0.04123 0.04388 0.04593 Eigenvalues --- 0.04897 0.04943 0.05126 0.05153 0.05400 Eigenvalues --- 0.05646 0.06452 0.07550 0.07758 0.07790 Eigenvalues --- 0.07858 0.08580 0.08744 0.09628 0.10514 Eigenvalues --- 0.12407 0.15763 0.16002 0.16006 0.19093 Eigenvalues --- 0.22168 0.23165 0.24052 0.24981 0.24991 Eigenvalues --- 0.25494 0.25909 0.27092 0.28011 0.28187 Eigenvalues --- 0.29145 0.30144 0.30604 0.34114 0.34161 Eigenvalues --- 0.34329 0.34351 0.34352 0.34400 0.34502 Eigenvalues --- 0.34504 0.35212 0.35213 0.42903 0.45450 Eigenvalues --- 0.51529 1.06017 1.06073 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-8.54961772D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.29291 1.11763 -0.41054 Iteration 1 RMS(Cart)= 0.00165385 RMS(Int)= 0.00001179 Iteration 2 RMS(Cart)= 0.00000879 RMS(Int)= 0.00000661 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000661 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86280 0.00001 -0.00027 0.00031 0.00004 2.86284 R2 2.53019 0.00003 0.00013 -0.00018 -0.00005 2.53015 R3 2.05331 0.00000 -0.00001 0.00002 0.00001 2.05332 R4 2.95329 -0.00020 0.00080 -0.00123 -0.00042 2.95287 R5 2.06492 -0.00001 0.00000 -0.00001 -0.00001 2.06491 R6 2.93887 0.00001 0.00042 -0.00052 -0.00010 2.93876 R7 2.86280 0.00001 -0.00027 0.00031 0.00004 2.86284 R8 2.95330 -0.00020 0.00080 -0.00123 -0.00043 2.95287 R9 2.06492 -0.00001 0.00000 -0.00001 -0.00001 2.06491 R10 2.93886 0.00001 0.00042 -0.00052 -0.00010 2.93876 R11 2.05331 0.00000 -0.00001 0.00002 0.00001 2.05332 R12 2.06793 0.00010 -0.00012 0.00023 0.00010 2.06804 R13 2.90957 -0.00009 -0.00020 0.00027 0.00007 2.90964 R14 2.87368 -0.00005 0.00007 -0.00015 -0.00008 2.87360 R15 2.06793 0.00010 -0.00012 0.00023 0.00010 2.06804 R16 2.87368 -0.00005 0.00007 -0.00015 -0.00008 2.87360 R17 2.07145 -0.00003 -0.00013 0.00015 0.00001 2.07146 R18 2.06744 0.00000 0.00001 -0.00001 0.00000 2.06743 R19 2.93910 0.00001 -0.00025 0.00033 0.00008 2.93918 R20 2.07145 -0.00003 -0.00013 0.00015 0.00001 2.07146 R21 2.06744 0.00000 0.00001 -0.00001 0.00000 2.06743 R22 2.63235 0.00005 0.00012 -0.00013 0.00000 2.63235 R23 2.26311 0.00011 0.00000 0.00003 0.00004 2.26314 R24 2.63235 0.00005 0.00012 -0.00013 0.00000 2.63235 R25 2.26311 0.00011 0.00000 0.00003 0.00004 2.26314 A1 1.99793 0.00000 -0.00007 0.00012 0.00005 1.99798 A2 2.11952 -0.00001 -0.00004 0.00002 -0.00002 2.11950 A3 2.16563 0.00001 0.00011 -0.00015 -0.00003 2.16560 A4 1.85776 0.00001 -0.00027 0.00059 0.00032 1.85808 A5 1.97450 -0.00001 -0.00014 0.00020 0.00007 1.97457 A6 1.87902 0.00003 -0.00048 0.00070 0.00022 1.87925 A7 1.91399 0.00005 -0.00012 0.00021 0.00009 1.91409 A8 1.90023 -0.00010 0.00111 -0.00188 -0.00077 1.89946 A9 1.93544 0.00001 -0.00006 0.00009 0.00003 1.93547 A10 1.85776 0.00001 -0.00027 0.00059 0.00032 1.85808 A11 1.97450 -0.00001 -0.00014 0.00020 0.00007 1.97457 A12 1.87902 0.00003 -0.00047 0.00070 0.00022 1.87924 A13 1.91399 0.00005 -0.00012 0.00021 0.00009 1.91409 A14 1.90023 -0.00010 0.00111 -0.00188 -0.00077 1.89946 A15 1.93544 0.00001 -0.00006 0.00010 0.00003 1.93547 A16 1.99793 0.00000 -0.00007 0.00012 0.00005 1.99798 A17 2.16563 0.00001 0.00011 -0.00014 -0.00003 2.16560 A18 2.11952 -0.00001 -0.00004 0.00002 -0.00002 2.11950 A19 1.90130 0.00009 0.00015 0.00038 0.00052 1.90182 A20 1.91488 0.00005 -0.00014 0.00022 0.00008 1.91497 A21 1.97642 -0.00015 -0.00069 -0.00008 -0.00076 1.97566 A22 1.96820 -0.00012 -0.00007 -0.00016 -0.00023 1.96797 A23 1.87941 0.00009 0.00071 -0.00034 0.00037 1.87978 A24 1.82393 0.00003 0.00003 -0.00005 -0.00003 1.82390 A25 1.91488 0.00005 -0.00014 0.00023 0.00008 1.91497 A26 1.90129 0.00009 0.00014 0.00038 0.00052 1.90181 A27 1.97643 -0.00016 -0.00069 -0.00008 -0.00077 1.97566 A28 1.96820 -0.00012 -0.00006 -0.00017 -0.00023 1.96797 A29 1.82393 0.00003 0.00003 -0.00005 -0.00003 1.82390 A30 1.87941 0.00009 0.00071 -0.00035 0.00037 1.87978 A31 1.91801 -0.00003 0.00046 -0.00069 -0.00023 1.91778 A32 1.89691 0.00003 0.00010 -0.00001 0.00009 1.89701 A33 1.91131 0.00001 -0.00009 0.00013 0.00004 1.91135 A34 1.85980 0.00000 -0.00024 0.00028 0.00004 1.85984 A35 1.94222 0.00002 0.00018 -0.00020 -0.00003 1.94219 A36 1.93458 -0.00002 -0.00040 0.00048 0.00008 1.93466 A37 1.91131 0.00001 -0.00009 0.00013 0.00004 1.91135 A38 1.91801 -0.00003 0.00046 -0.00069 -0.00023 1.91778 A39 1.89691 0.00003 0.00010 0.00000 0.00009 1.89700 A40 1.94222 0.00002 0.00018 -0.00021 -0.00003 1.94219 A41 1.93458 -0.00002 -0.00041 0.00048 0.00008 1.93466 A42 1.85980 0.00000 -0.00024 0.00028 0.00004 1.85985 A43 1.91635 -0.00002 0.00010 0.00004 0.00010 1.91645 A44 2.24902 0.00001 0.00002 -0.00001 0.00002 2.24904 A45 2.11754 0.00002 0.00007 0.00003 0.00011 2.11766 A46 1.91635 -0.00002 0.00010 0.00004 0.00010 1.91645 A47 2.24902 0.00001 0.00002 -0.00001 0.00002 2.24904 A48 2.11755 0.00002 0.00007 0.00003 0.00011 2.11766 A49 1.94416 -0.00002 -0.00014 0.00009 -0.00009 1.94407 D1 -1.02306 0.00007 -0.00041 0.00077 0.00037 -1.02269 D2 -3.12622 0.00000 0.00000 -0.00001 -0.00001 -3.12623 D3 1.01220 -0.00003 0.00051 -0.00076 -0.00025 1.01195 D4 2.13358 0.00006 -0.00046 0.00097 0.00051 2.13410 D5 0.03041 0.00000 -0.00005 0.00019 0.00014 0.03056 D6 -2.11434 -0.00004 0.00046 -0.00056 -0.00011 -2.11445 D7 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 D8 -3.12609 -0.00001 -0.00005 0.00020 0.00015 -3.12594 D9 3.12610 0.00001 0.00005 -0.00020 -0.00015 3.12594 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.19138 0.00002 0.00042 -0.00085 -0.00043 -1.19182 D12 0.97088 -0.00003 0.00034 -0.00066 -0.00032 0.97057 D13 3.00109 -0.00006 -0.00013 -0.00062 -0.00077 3.00032 D14 0.95032 0.00005 0.00002 -0.00012 -0.00010 0.95022 D15 3.11259 -0.00001 -0.00006 0.00008 0.00002 3.11261 D16 -1.14039 -0.00003 -0.00053 0.00011 -0.00043 -1.14082 D17 3.07077 0.00003 0.00057 -0.00105 -0.00048 3.07029 D18 -1.05015 -0.00003 0.00049 -0.00086 -0.00036 -1.05051 D19 0.98006 -0.00005 0.00002 -0.00083 -0.00082 0.97924 D20 -0.95937 0.00002 -0.00045 0.00069 0.00024 -0.95913 D21 -3.09788 0.00002 -0.00092 0.00131 0.00039 -3.09749 D22 1.15631 0.00001 -0.00094 0.00136 0.00042 1.15673 D23 1.04793 0.00000 -0.00045 0.00080 0.00034 1.04827 D24 -1.09058 -0.00001 -0.00092 0.00142 0.00049 -1.09008 D25 -3.11957 -0.00001 -0.00094 0.00146 0.00052 -3.11906 D26 -3.12793 0.00000 0.00008 -0.00010 -0.00002 -3.12795 D27 1.01675 -0.00001 -0.00039 0.00052 0.00013 1.01688 D28 -1.01225 -0.00001 -0.00041 0.00057 0.00016 -1.01209 D29 1.02305 -0.00007 0.00042 -0.00079 -0.00037 1.02269 D30 -2.13358 -0.00006 0.00046 -0.00098 -0.00051 -2.13410 D31 3.12622 0.00000 0.00001 0.00000 0.00001 3.12623 D32 -0.03042 0.00000 0.00005 -0.00019 -0.00014 -0.03056 D33 -1.01221 0.00003 -0.00050 0.00075 0.00025 -1.01195 D34 2.11434 0.00004 -0.00045 0.00056 0.00011 2.11445 D35 -0.97088 0.00003 -0.00033 0.00065 0.00032 -0.97056 D36 1.19139 -0.00002 -0.00041 0.00084 0.00043 1.19182 D37 -3.00109 0.00006 0.00015 0.00061 0.00077 -3.00032 D38 -3.11258 0.00001 0.00007 -0.00008 -0.00002 -3.11260 D39 -0.95032 -0.00005 -0.00001 0.00011 0.00010 -0.95022 D40 1.14039 0.00003 0.00055 -0.00012 0.00043 1.14083 D41 1.05015 0.00003 -0.00048 0.00085 0.00037 1.05051 D42 -3.07077 -0.00003 -0.00056 0.00104 0.00048 -3.07029 D43 -0.98006 0.00005 0.00000 0.00081 0.00082 -0.97924 D44 3.09788 -0.00002 0.00091 -0.00130 -0.00039 3.09749 D45 -1.15631 -0.00001 0.00093 -0.00135 -0.00042 -1.15672 D46 0.95937 -0.00002 0.00045 -0.00068 -0.00024 0.95914 D47 1.09058 0.00001 0.00091 -0.00140 -0.00049 1.09009 D48 3.11958 0.00001 0.00093 -0.00145 -0.00052 3.11906 D49 -1.04793 0.00000 0.00045 -0.00079 -0.00034 -1.04826 D50 -1.01675 0.00001 0.00038 -0.00051 -0.00013 -1.01688 D51 1.01225 0.00001 0.00040 -0.00056 -0.00015 1.01209 D52 3.12793 0.00000 -0.00009 0.00011 0.00002 3.12795 D53 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 D54 -2.12264 -0.00007 -0.00005 -0.00053 -0.00058 -2.12322 D55 2.12429 -0.00014 -0.00088 0.00000 -0.00088 2.12341 D56 2.12264 0.00007 0.00003 0.00054 0.00057 2.12321 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.03625 -0.00007 -0.00084 0.00053 -0.00031 -2.03656 D59 -2.12429 0.00014 0.00086 0.00002 0.00088 -2.12341 D60 2.03626 0.00007 0.00082 -0.00052 0.00030 2.03656 D61 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 D62 -2.07798 -0.00019 0.00066 -0.00458 -0.00392 -2.08189 D63 1.03863 0.00039 0.01419 -0.00217 0.01202 1.05065 D64 2.10203 -0.00027 0.00042 -0.00477 -0.00435 2.09768 D65 -1.06455 0.00030 0.01395 -0.00235 0.01159 -1.05296 D66 0.00526 -0.00019 0.00014 -0.00439 -0.00425 0.00101 D67 3.12186 0.00038 0.01367 -0.00198 0.01169 3.13356 D68 2.07797 0.00019 -0.00064 0.00457 0.00393 2.08190 D69 -1.03856 -0.00039 -0.01425 0.00218 -0.01208 -1.05063 D70 -0.00527 0.00020 -0.00012 0.00438 0.00426 -0.00101 D71 -3.12179 -0.00038 -0.01372 0.00198 -0.01175 -3.13354 D72 -2.10204 0.00028 -0.00040 0.00476 0.00436 -2.09768 D73 1.06462 -0.00030 -0.01401 0.00237 -0.01164 1.05298 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 2.12402 -0.00002 0.00064 -0.00092 -0.00028 2.12374 D76 -2.09276 -0.00002 0.00019 -0.00038 -0.00019 -2.09295 D77 -2.12402 0.00002 -0.00063 0.00091 0.00027 -2.12375 D78 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 D79 2.06641 0.00000 -0.00044 0.00053 0.00008 2.06649 D80 2.09275 0.00002 -0.00018 0.00037 0.00019 2.09294 D81 -2.06641 0.00000 0.00046 -0.00054 -0.00008 -2.06650 D82 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 D83 0.00904 -0.00034 0.00022 -0.00752 -0.00731 0.00174 D84 3.12779 0.00019 0.01262 -0.00534 0.00728 3.13507 D85 -0.00904 0.00034 -0.00023 0.00753 0.00730 -0.00174 D86 -3.12786 -0.00019 -0.01256 0.00533 -0.00723 -3.13508 Item Value Threshold Converged? Maximum Force 0.000387 0.000450 YES RMS Force 0.000105 0.000300 YES Maximum Displacement 0.010236 0.001800 NO RMS Displacement 0.001653 0.001200 NO Predicted change in Energy=-2.172745D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.385674 -0.669326 -0.734147 2 6 0 -1.183969 -1.297067 -0.058189 3 6 0 -1.183884 1.297140 -0.058015 4 6 0 -2.385630 0.669569 -0.734057 5 1 0 -3.176878 -1.278125 -1.163091 6 1 0 -3.176795 1.278478 -1.162918 7 6 0 0.076311 -0.769813 -0.816733 8 1 0 0.086982 -1.193057 -1.825878 9 6 0 0.076364 0.769902 -0.816628 10 1 0 0.087066 1.193282 -1.825715 11 1 0 -1.198528 2.389436 -0.083914 12 1 0 -1.198685 -2.389358 -0.084233 13 6 0 -1.141661 0.777610 1.407156 14 1 0 -0.257330 1.175369 1.918368 15 1 0 -2.012760 1.166956 1.942429 16 6 0 -1.141709 -0.777736 1.407051 17 1 0 -0.257400 -1.175617 1.918207 18 1 0 -2.012829 -1.167101 1.942275 19 6 0 1.384677 1.150599 -0.141541 20 6 0 1.384598 -1.150692 -0.141699 21 8 0 2.081737 -0.000095 0.219563 22 8 0 1.820091 -2.241688 0.091384 23 8 0 1.820237 2.241533 0.091707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514950 0.000000 3 C 2.401758 2.594207 0.000000 4 C 1.338895 2.401759 1.514950 0.000000 5 H 1.086570 2.278784 3.438781 2.145614 0.000000 6 H 2.145614 3.438781 2.278784 1.086570 2.556604 7 C 2.465418 1.562591 2.536935 2.853036 3.310828 8 H 2.753216 2.179646 3.307797 3.282570 3.331563 9 C 2.853035 2.536933 1.562593 2.465420 3.859797 10 H 3.282571 3.307796 2.179648 2.753220 4.147320 11 H 3.344868 3.686621 1.092701 2.188570 4.304591 12 H 2.188571 1.092701 3.686622 3.344869 2.512374 13 C 2.868165 2.540337 1.555127 2.478694 3.869667 14 H 3.868925 3.298238 2.186188 3.438146 4.902936 15 H 3.267271 3.280362 2.169277 2.747727 4.120419 16 C 2.478696 1.555127 2.540336 2.868166 3.316314 17 H 3.438148 2.186189 3.298235 3.868925 4.245970 18 H 2.747731 2.169276 3.280365 3.267275 3.318227 19 C 4.228339 3.549078 2.574093 3.846775 5.267832 20 C 3.846773 2.574089 3.549082 4.228340 4.676168 21 O 4.616838 3.524786 3.524791 4.616840 5.585529 22 O 4.565335 3.152626 4.644296 5.181203 5.241361 23 O 5.181199 4.644288 3.152623 4.565334 6.239685 6 7 8 9 10 6 H 0.000000 7 C 3.859798 0.000000 8 H 4.147318 1.094359 0.000000 9 C 3.310832 1.539716 2.207239 0.000000 10 H 3.331569 2.207239 2.386339 1.094359 0.000000 11 H 2.512373 3.484694 4.185837 2.187489 2.473339 12 H 4.304592 2.187486 2.473339 3.484692 4.185837 13 C 3.316311 2.970464 3.980653 2.535519 3.483390 14 H 4.245967 3.372807 4.443801 2.784952 3.759932 15 H 3.318222 3.965888 4.917186 3.483459 4.313801 16 C 3.869669 2.535518 3.483390 2.970460 3.980651 17 H 4.902937 2.784949 3.759930 3.372798 4.443793 18 H 4.120425 3.483457 4.313799 3.965887 4.917186 19 C 4.676173 2.419854 3.164447 1.520644 2.126513 20 C 5.267833 1.520643 2.126514 2.419854 3.164445 21 O 5.585532 2.384976 3.096131 2.384976 3.096130 22 O 6.239689 2.455985 2.789119 3.596491 4.298565 23 O 5.241363 3.596491 4.298570 2.455985 2.789125 11 12 13 14 15 11 H 0.000000 12 H 4.778794 0.000000 13 C 2.196476 3.501026 0.000000 14 H 2.523677 4.195693 1.096171 0.000000 15 H 2.502698 4.173422 1.094039 1.755615 0.000000 16 C 3.501026 2.196475 1.555346 2.204130 2.197086 17 H 4.195690 2.523678 2.204130 2.350986 2.927375 18 H 4.173426 2.502694 2.197086 2.927373 2.334057 19 C 2.865481 4.382732 2.986631 2.634392 3.985696 20 C 4.382737 2.865475 3.535433 3.514308 4.610545 21 O 4.069655 4.069649 3.522144 3.120720 4.592950 22 O 5.530831 3.027483 4.429378 4.396570 5.453069 23 O 3.027484 5.530822 3.556166 2.964740 4.389961 16 17 18 19 20 16 C 0.000000 17 H 1.096171 0.000000 18 H 1.094039 1.755615 0.000000 19 C 3.535426 3.514293 4.610539 0.000000 20 C 2.986628 2.634386 3.985691 2.301291 0.000000 21 O 3.522138 3.120706 4.592942 1.392977 1.392977 22 O 3.556176 2.964752 4.389967 3.428039 1.197603 23 O 4.429361 4.396543 5.453053 1.197603 3.428039 21 22 23 21 O 0.000000 22 O 2.260448 0.000000 23 O 2.260448 4.483221 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.335265 0.669458 -0.685496 2 6 0 1.117674 1.297106 -0.038500 3 6 0 1.117686 -1.297101 -0.038513 4 6 0 2.335272 -0.669437 -0.685502 5 1 0 3.136503 1.278318 -1.095304 6 1 0 3.136515 -1.278286 -1.095315 7 6 0 -0.124035 0.769861 -0.827081 8 1 0 -0.110525 1.193176 -1.836161 9 6 0 -0.124031 -0.769855 -0.827086 10 1 0 -0.110520 -1.193163 -1.836170 11 1 0 1.132989 -2.389394 -0.064130 12 1 0 1.132969 2.389400 -0.064107 13 6 0 1.040327 -0.777678 1.425262 14 1 0 0.144008 -1.175506 1.915096 15 1 0 1.898356 -1.167029 1.981239 16 6 0 1.040316 0.777668 1.425269 17 1 0 0.143991 1.175480 1.915104 18 1 0 1.898339 1.167027 1.981252 19 6 0 -1.448139 -1.150649 -0.183588 20 6 0 -1.448146 1.150642 -0.183581 21 8 0 -2.153702 -0.000006 0.160780 22 8 0 -1.889144 2.241605 0.039071 23 8 0 -1.889124 -2.241615 0.039072 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2702697 0.9072230 0.6734807 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 832.3980885705 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.51D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000141 0.000002 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.755784846 A.U. after 9 cycles NFock= 9 Conv=0.70D-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 -0.000011034 -0.000026955 0.000021023 2 6 0.000082304 0.000054066 -0.000090198 3 6 0.000082763 -0.000054415 -0.000090299 4 6 -0.000010727 0.000026871 0.000020632 5 1 -0.000001374 -0.000001505 0.000006643 6 1 -0.000001289 0.000001417 0.000006662 7 6 -0.000134445 -0.000080571 0.000087499 8 1 0.000075897 0.000041126 -0.000047616 9 6 -0.000134698 0.000081035 0.000087109 10 1 0.000075757 -0.000041172 -0.000047640 11 1 -0.000021048 -0.000003151 0.000006671 12 1 -0.000021197 0.000003201 0.000006629 13 6 -0.000012732 -0.000017556 0.000027574 14 1 -0.000019746 0.000008116 0.000000671 15 1 0.000009989 -0.000032149 0.000040610 16 6 -0.000013105 0.000017566 0.000027263 17 1 -0.000019776 -0.000008174 0.000000620 18 1 0.000010041 0.000032258 0.000040752 19 6 0.000074570 -0.000039737 -0.000155081 20 6 0.000075859 0.000039508 -0.000157040 21 8 -0.000053703 -0.000000105 0.000141781 22 8 -0.000016370 -0.000037027 0.000033253 23 8 -0.000015938 0.000037354 0.000032482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000157040 RMS 0.000056970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061535 RMS 0.000020450 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.85D-05 DEPred=-2.17D-05 R= 8.52D-01 TightC=F SS= 1.41D+00 RLast= 3.41D-02 DXNew= 2.5227D-01 1.0244D-01 Trust test= 8.52D-01 RLast= 3.41D-02 DXMaxT set to 1.50D-01 ITU= 1 -1 1 0 Eigenvalues --- 0.00333 0.00531 0.00566 0.00782 0.01169 Eigenvalues --- 0.01649 0.01870 0.01964 0.02818 0.03062 Eigenvalues --- 0.03475 0.03682 0.04123 0.04388 0.04603 Eigenvalues --- 0.04897 0.04981 0.05124 0.05169 0.05453 Eigenvalues --- 0.05646 0.06526 0.07551 0.07758 0.07811 Eigenvalues --- 0.07858 0.08600 0.08777 0.09624 0.10517 Eigenvalues --- 0.12380 0.15757 0.16002 0.16005 0.19095 Eigenvalues --- 0.22190 0.23164 0.24046 0.24999 0.25009 Eigenvalues --- 0.25494 0.25925 0.27054 0.28011 0.28148 Eigenvalues --- 0.29144 0.30148 0.30589 0.34114 0.34164 Eigenvalues --- 0.34329 0.34349 0.34352 0.34361 0.34502 Eigenvalues --- 0.34503 0.35212 0.35213 0.42940 0.45449 Eigenvalues --- 0.51534 1.06017 1.06062 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-2.39417436D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.79821 0.07779 0.08248 0.04151 Iteration 1 RMS(Cart)= 0.00052820 RMS(Int)= 0.00000185 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86284 -0.00001 -0.00007 0.00000 -0.00007 2.86277 R2 2.53015 0.00000 0.00002 0.00000 0.00001 2.53016 R3 2.05332 0.00000 0.00000 0.00000 0.00000 2.05332 R4 2.95287 -0.00002 0.00017 -0.00019 -0.00002 2.95285 R5 2.06491 0.00000 0.00000 -0.00001 -0.00001 2.06490 R6 2.93876 0.00006 0.00007 0.00017 0.00024 2.93900 R7 2.86284 -0.00001 -0.00007 0.00000 -0.00007 2.86277 R8 2.95287 -0.00003 0.00017 -0.00019 -0.00003 2.95285 R9 2.06491 0.00000 0.00000 -0.00001 -0.00001 2.06490 R10 2.93876 0.00006 0.00007 0.00017 0.00024 2.93900 R11 2.05332 0.00000 0.00000 0.00000 0.00000 2.05332 R12 2.06804 0.00003 -0.00004 0.00010 0.00006 2.06810 R13 2.90964 -0.00001 -0.00001 0.00000 -0.00001 2.90963 R14 2.87360 0.00000 0.00000 0.00001 0.00001 2.87361 R15 2.06804 0.00003 -0.00004 0.00010 0.00006 2.06810 R16 2.87360 0.00000 0.00000 0.00001 0.00001 2.87361 R17 2.07146 -0.00001 -0.00002 -0.00003 -0.00005 2.07142 R18 2.06743 0.00000 0.00000 0.00000 0.00000 2.06744 R19 2.93918 -0.00005 -0.00005 -0.00008 -0.00013 2.93905 R20 2.07146 -0.00001 -0.00002 -0.00003 -0.00005 2.07142 R21 2.06743 0.00000 0.00000 0.00000 0.00000 2.06744 R22 2.63235 0.00002 0.00003 -0.00001 0.00002 2.63237 R23 2.26314 0.00003 0.00000 0.00003 0.00003 2.26317 R24 2.63235 0.00002 0.00003 -0.00001 0.00002 2.63237 R25 2.26314 0.00003 0.00000 0.00003 0.00003 2.26317 A1 1.99798 0.00000 -0.00002 -0.00002 -0.00004 1.99794 A2 2.11950 0.00000 0.00000 0.00000 0.00000 2.11950 A3 2.16560 0.00000 0.00002 0.00002 0.00004 2.16564 A4 1.85808 0.00002 0.00006 0.00018 0.00024 1.85833 A5 1.97457 -0.00001 -0.00003 -0.00012 -0.00015 1.97442 A6 1.87925 0.00000 -0.00005 -0.00007 -0.00013 1.87912 A7 1.91409 0.00001 -0.00004 0.00014 0.00010 1.91419 A8 1.89946 -0.00001 0.00009 -0.00006 0.00003 1.89949 A9 1.93547 -0.00001 -0.00002 -0.00007 -0.00008 1.93539 A10 1.85808 0.00002 0.00006 0.00019 0.00024 1.85833 A11 1.97457 -0.00001 -0.00003 -0.00012 -0.00015 1.97442 A12 1.87924 0.00000 -0.00005 -0.00007 -0.00012 1.87912 A13 1.91409 0.00001 -0.00004 0.00014 0.00010 1.91419 A14 1.89946 -0.00001 0.00009 -0.00006 0.00003 1.89949 A15 1.93547 -0.00001 -0.00002 -0.00007 -0.00008 1.93539 A16 1.99798 0.00000 -0.00002 -0.00002 -0.00004 1.99794 A17 2.16560 0.00000 0.00002 0.00002 0.00004 2.16564 A18 2.11950 0.00000 0.00000 0.00000 0.00000 2.11950 A19 1.90182 0.00005 0.00010 0.00062 0.00073 1.90254 A20 1.91497 0.00000 -0.00004 0.00000 -0.00004 1.91493 A21 1.97566 -0.00001 -0.00038 0.00008 -0.00030 1.97536 A22 1.96797 -0.00003 0.00012 -0.00046 -0.00034 1.96763 A23 1.87978 -0.00001 0.00019 -0.00028 -0.00008 1.87970 A24 1.82390 0.00000 0.00000 -0.00001 -0.00002 1.82389 A25 1.91497 0.00000 -0.00004 0.00000 -0.00004 1.91493 A26 1.90181 0.00005 0.00010 0.00063 0.00073 1.90254 A27 1.97566 -0.00001 -0.00038 0.00007 -0.00031 1.97535 A28 1.96797 -0.00003 0.00012 -0.00046 -0.00034 1.96763 A29 1.82390 0.00000 0.00000 -0.00001 -0.00002 1.82389 A30 1.87978 -0.00001 0.00020 -0.00027 -0.00008 1.87970 A31 1.91778 -0.00001 0.00009 -0.00005 0.00004 1.91782 A32 1.89701 0.00004 0.00002 0.00034 0.00036 1.89737 A33 1.91135 0.00000 -0.00002 -0.00003 -0.00005 1.91130 A34 1.85984 -0.00001 -0.00005 -0.00010 -0.00015 1.85969 A35 1.94219 0.00001 0.00003 0.00007 0.00010 1.94229 A36 1.93466 -0.00003 -0.00006 -0.00023 -0.00029 1.93437 A37 1.91135 0.00000 -0.00002 -0.00003 -0.00005 1.91130 A38 1.91778 -0.00001 0.00009 -0.00005 0.00004 1.91782 A39 1.89700 0.00004 0.00002 0.00034 0.00037 1.89737 A40 1.94219 0.00001 0.00003 0.00007 0.00010 1.94229 A41 1.93466 -0.00003 -0.00006 -0.00023 -0.00029 1.93437 A42 1.85985 -0.00001 -0.00005 -0.00010 -0.00015 1.85969 A43 1.91645 0.00000 0.00001 0.00003 0.00005 1.91651 A44 2.24904 -0.00002 -0.00004 -0.00005 -0.00009 2.24895 A45 2.11766 0.00002 0.00001 0.00002 0.00003 2.11769 A46 1.91645 0.00000 0.00001 0.00003 0.00005 1.91651 A47 2.24904 -0.00002 -0.00004 -0.00005 -0.00009 2.24895 A48 2.11766 0.00002 0.00001 0.00002 0.00003 2.11769 A49 1.94407 -0.00001 -0.00006 -0.00004 -0.00009 1.94398 D1 -1.02269 0.00001 -0.00002 0.00012 0.00010 -1.02259 D2 -3.12623 -0.00001 0.00000 -0.00011 -0.00010 -3.12633 D3 1.01195 0.00001 0.00008 0.00011 0.00019 1.01214 D4 2.13410 0.00001 -0.00002 0.00027 0.00025 2.13434 D5 0.03056 -0.00001 0.00001 0.00004 0.00005 0.03060 D6 -2.11445 0.00001 0.00008 0.00026 0.00034 -2.11411 D7 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D8 -3.12594 0.00000 0.00000 0.00015 0.00016 -3.12579 D9 3.12594 0.00000 0.00000 -0.00016 -0.00016 3.12578 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.19182 0.00000 -0.00018 0.00008 -0.00010 -1.19192 D12 0.97057 -0.00001 0.00001 -0.00008 -0.00008 0.97049 D13 3.00032 -0.00001 -0.00026 -0.00005 -0.00031 3.00001 D14 0.95022 0.00000 -0.00020 0.00013 -0.00008 0.95015 D15 3.11261 0.00000 -0.00001 -0.00004 -0.00005 3.11256 D16 -1.14082 -0.00001 -0.00028 -0.00001 -0.00028 -1.14111 D17 3.07029 0.00000 -0.00020 0.00010 -0.00010 3.07019 D18 -1.05051 -0.00001 0.00000 -0.00007 -0.00007 -1.05058 D19 0.97924 -0.00001 -0.00027 -0.00004 -0.00030 0.97894 D20 -0.95913 -0.00001 -0.00007 -0.00010 -0.00017 -0.95930 D21 -3.09749 -0.00002 -0.00015 -0.00013 -0.00029 -3.09777 D22 1.15673 -0.00002 -0.00015 -0.00018 -0.00033 1.15640 D23 1.04827 0.00001 0.00001 0.00005 0.00006 1.04834 D24 -1.09008 0.00000 -0.00007 0.00002 -0.00005 -1.09014 D25 -3.11906 0.00000 -0.00007 -0.00003 -0.00010 -3.11915 D26 -3.12795 0.00001 0.00001 0.00015 0.00016 -3.12779 D27 1.01688 0.00000 -0.00007 0.00011 0.00004 1.01692 D28 -1.01209 0.00000 -0.00007 0.00006 -0.00001 -1.01210 D29 1.02269 -0.00001 0.00002 -0.00011 -0.00009 1.02260 D30 -2.13410 -0.00001 0.00002 -0.00027 -0.00025 -2.13435 D31 3.12623 0.00001 0.00000 0.00011 0.00011 3.12634 D32 -0.03056 0.00001 -0.00001 -0.00004 -0.00005 -0.03061 D33 -1.01195 -0.00001 -0.00008 -0.00010 -0.00018 -1.01214 D34 2.11445 -0.00001 -0.00008 -0.00026 -0.00034 2.11411 D35 -0.97056 0.00001 -0.00001 0.00009 0.00008 -0.97048 D36 1.19182 0.00000 0.00018 -0.00007 0.00011 1.19193 D37 -3.00032 0.00001 0.00025 0.00007 0.00032 -3.00000 D38 -3.11260 0.00000 0.00001 0.00005 0.00005 -3.11255 D39 -0.95022 0.00000 0.00020 -0.00012 0.00008 -0.95014 D40 1.14083 0.00001 0.00027 0.00002 0.00029 1.14112 D41 1.05051 0.00001 0.00000 0.00008 0.00008 1.05059 D42 -3.07029 0.00000 0.00019 -0.00009 0.00011 -3.07018 D43 -0.97924 0.00001 0.00026 0.00005 0.00031 -0.97893 D44 3.09749 0.00002 0.00015 0.00013 0.00028 3.09777 D45 -1.15672 0.00002 0.00015 0.00018 0.00033 -1.15639 D46 0.95914 0.00001 0.00007 0.00010 0.00017 0.95930 D47 1.09009 0.00000 0.00006 -0.00002 0.00005 1.09014 D48 3.11906 0.00000 0.00006 0.00003 0.00009 3.11916 D49 -1.04826 -0.00001 -0.00002 -0.00005 -0.00007 -1.04833 D50 -1.01688 0.00000 0.00007 -0.00011 -0.00004 -1.01692 D51 1.01209 0.00000 0.00007 -0.00006 0.00000 1.01210 D52 3.12795 -0.00001 -0.00001 -0.00015 -0.00016 3.12779 D53 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 D54 -2.12322 -0.00004 -0.00018 -0.00049 -0.00067 -2.12389 D55 2.12341 -0.00001 -0.00047 0.00007 -0.00040 2.12301 D56 2.12321 0.00004 0.00019 0.00048 0.00066 2.12388 D57 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D58 -2.03656 0.00003 -0.00029 0.00056 0.00027 -2.03629 D59 -2.12341 0.00001 0.00048 -0.00009 0.00039 -2.12303 D60 2.03656 -0.00003 0.00030 -0.00058 -0.00028 2.03627 D61 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D62 -2.08189 0.00004 0.00235 -0.00020 0.00214 -2.07975 D63 1.05065 -0.00001 0.00106 -0.00019 0.00088 1.05153 D64 2.09768 -0.00001 0.00232 -0.00085 0.00148 2.09916 D65 -1.05296 -0.00006 0.00104 -0.00083 0.00021 -1.05275 D66 0.00101 0.00004 0.00209 -0.00017 0.00192 0.00293 D67 3.13356 -0.00001 0.00080 -0.00015 0.00065 3.13421 D68 2.08190 -0.00004 -0.00235 0.00022 -0.00213 2.07977 D69 -1.05063 0.00001 -0.00107 0.00013 -0.00093 -1.05156 D70 -0.00101 -0.00004 -0.00209 0.00019 -0.00190 -0.00291 D71 -3.13354 0.00001 -0.00081 0.00010 -0.00070 -3.13424 D72 -2.09768 0.00001 -0.00233 0.00087 -0.00146 -2.09914 D73 1.05298 0.00006 -0.00104 0.00078 -0.00026 1.05271 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 2.12374 -0.00001 0.00012 -0.00004 0.00008 2.12382 D76 -2.09295 -0.00003 0.00003 -0.00026 -0.00023 -2.09319 D77 -2.12375 0.00001 -0.00011 0.00003 -0.00008 -2.12382 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 2.06649 -0.00002 -0.00009 -0.00023 -0.00031 2.06618 D80 2.09294 0.00003 -0.00002 0.00026 0.00024 2.09318 D81 -2.06650 0.00002 0.00009 0.00022 0.00031 -2.06618 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D83 0.00174 0.00006 0.00359 -0.00032 0.00327 0.00501 D84 3.13507 0.00002 0.00242 -0.00024 0.00218 3.13725 D85 -0.00174 -0.00006 -0.00359 0.00031 -0.00328 -0.00502 D86 -3.13508 -0.00002 -0.00242 0.00029 -0.00213 -3.13721 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.004770 0.001800 NO RMS Displacement 0.000528 0.001200 YES Predicted change in Energy=-5.475064D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.385811 -0.669331 -0.734029 2 6 0 -1.183890 -1.296997 -0.058468 3 6 0 -1.183806 1.297070 -0.058294 4 6 0 -2.385766 0.669571 -0.733942 5 1 0 -3.177200 -1.278168 -1.162574 6 1 0 -3.177116 1.278516 -1.162408 7 6 0 0.076344 -0.769809 -0.817108 8 1 0 0.087617 -1.192719 -1.826421 9 6 0 0.076397 0.769902 -0.817000 10 1 0 0.087707 1.192953 -1.826253 11 1 0 -1.198615 2.389360 -0.084155 12 1 0 -1.198769 -2.389283 -0.084473 13 6 0 -1.141440 0.777576 1.407018 14 1 0 -0.257155 1.175429 1.918183 15 1 0 -2.012459 1.166624 1.942640 16 6 0 -1.141487 -0.777701 1.406914 17 1 0 -0.257225 -1.175677 1.918024 18 1 0 -2.012529 -1.166767 1.942486 19 6 0 1.384499 1.150575 -0.141476 20 6 0 1.384428 -1.150668 -0.141654 21 8 0 2.080343 -0.000096 0.222086 22 8 0 1.820054 -2.241723 0.090989 23 8 0 1.820213 2.241567 0.091298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514913 0.000000 3 C 2.401700 2.594067 0.000000 4 C 1.338901 2.401700 1.514913 0.000000 5 H 1.086569 2.278748 3.438736 2.145642 0.000000 6 H 2.145642 3.438735 2.278748 1.086569 2.556683 7 C 2.465604 1.562578 2.536881 2.853194 3.311091 8 H 2.754106 2.180198 3.307845 3.283177 3.332720 9 C 2.853198 2.536881 1.562579 2.465605 3.860040 10 H 3.283191 3.307851 2.180199 2.754113 4.148075 11 H 3.344751 3.686476 1.092697 2.188431 4.304480 12 H 2.188430 1.092697 3.686476 3.344751 2.512184 13 C 2.868115 2.540336 1.555252 2.478654 3.869523 14 H 3.868920 3.298314 2.186308 3.438117 4.902843 15 H 3.267213 3.280303 2.169659 2.747820 4.120192 16 C 2.478654 1.555253 2.540335 2.868116 3.316152 17 H 3.438117 2.186308 3.298312 3.868920 4.245803 18 H 2.747820 2.169659 3.280305 3.267218 3.318173 19 C 4.228287 3.548820 2.573825 3.846723 5.267878 20 C 3.846725 2.573828 3.548831 4.228290 4.676215 21 O 4.616119 3.523617 3.523624 4.616121 5.585026 22 O 4.565344 3.152542 4.644192 5.181222 5.241413 23 O 5.181228 4.644190 3.152552 4.565353 6.239781 6 7 8 9 10 6 H 0.000000 7 C 3.860034 0.000000 8 H 4.148059 1.094391 0.000000 9 C 3.311093 1.539711 2.207020 0.000000 10 H 3.332728 2.207020 2.385672 1.094392 0.000000 11 H 2.512185 3.484694 4.185830 2.187547 2.474049 12 H 4.304480 2.187547 2.474053 3.484694 4.185837 13 C 3.316152 2.970545 3.980926 2.535634 3.483875 14 H 4.245803 3.372979 4.443991 2.785127 3.760324 15 H 3.318172 3.965990 4.917585 3.483722 4.314620 16 C 3.869525 2.535636 3.483877 2.970540 3.980926 17 H 4.902844 2.785129 3.760329 3.372971 4.443984 18 H 4.120199 3.483723 4.314620 3.965988 4.917588 19 C 4.676216 2.419840 3.164170 1.520650 2.126485 20 C 5.267879 1.520650 2.126482 2.419840 3.164162 21 O 5.585028 2.385036 3.096722 2.385036 3.096717 22 O 6.239775 2.455951 2.788944 3.596480 4.298120 23 O 5.241425 3.596480 4.298122 2.455951 2.788937 11 12 13 14 15 11 H 0.000000 12 H 4.778643 0.000000 13 C 2.196523 3.500976 0.000000 14 H 2.523754 4.195765 1.096146 0.000000 15 H 2.503063 4.173219 1.094040 1.755497 0.000000 16 C 3.500975 2.196523 1.555277 2.204123 2.196815 17 H 4.195762 2.523755 2.204123 2.351106 2.927085 18 H 4.173221 2.503061 2.196815 2.927083 2.333392 19 C 2.865371 4.382593 2.986190 2.633978 3.985364 20 C 4.382604 2.865369 3.535042 3.514036 4.610094 21 O 4.068765 4.068755 3.519761 3.118092 4.590487 22 O 5.530820 3.027516 4.429283 4.396631 5.452852 23 O 3.027531 5.530815 3.556090 2.964729 4.390028 16 17 18 19 20 16 C 0.000000 17 H 1.096146 0.000000 18 H 1.094040 1.755497 0.000000 19 C 3.535021 3.514007 4.610074 0.000000 20 C 2.986205 2.633994 3.985376 2.301244 0.000000 21 O 3.519755 3.118079 4.590479 1.392990 1.392990 22 O 3.556086 2.964726 4.390019 3.428037 1.197619 23 O 4.429277 4.396616 5.452848 1.197619 3.428037 21 22 23 21 O 0.000000 22 O 2.260493 0.000000 23 O 2.260493 4.483290 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.335428 0.669457 -0.684992 2 6 0 1.117509 1.297034 -0.038632 3 6 0 1.117515 -1.297034 -0.038642 4 6 0 2.335430 -0.669445 -0.685000 5 1 0 3.136922 1.278351 -1.094244 6 1 0 3.136926 -1.278332 -1.094257 7 6 0 -0.124003 0.769856 -0.827546 8 1 0 -0.110894 1.192836 -1.836807 9 6 0 -0.124003 -0.769855 -0.827546 10 1 0 -0.110903 -1.192836 -1.836807 11 1 0 1.132983 -2.389321 -0.064213 12 1 0 1.132972 2.389322 -0.064195 13 6 0 1.039728 -0.777644 1.425255 14 1 0 0.143362 -1.175564 1.914871 15 1 0 1.897562 -1.166700 1.981744 16 6 0 1.039722 0.777633 1.425260 17 1 0 0.143351 1.175542 1.914877 18 1 0 1.897552 1.166691 1.981754 19 6 0 -1.448035 -1.150622 -0.183860 20 6 0 -1.448043 1.150622 -0.183877 21 8 0 -2.152504 0.000000 0.162859 22 8 0 -1.889204 2.241645 0.038246 23 8 0 -1.889208 -2.241645 0.038239 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2702388 0.9073655 0.6735776 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 832.4194005241 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.50D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000051 0.000001 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.755785453 A.U. after 8 cycles NFock= 8 Conv=0.53D-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 -0.000005709 -0.000000979 0.000002059 2 6 0.000037428 -0.000000395 -0.000044712 3 6 0.000037351 0.000000032 -0.000045211 4 6 -0.000006057 0.000001198 0.000002519 5 1 0.000000179 -0.000001655 0.000003844 6 1 0.000000133 0.000001661 0.000003870 7 6 -0.000059993 -0.000052999 0.000041789 8 1 0.000011687 0.000007799 -0.000007211 9 6 -0.000061496 0.000052956 0.000043836 10 1 0.000012299 -0.000007586 -0.000006920 11 1 -0.000005781 0.000001496 0.000004338 12 1 -0.000005708 -0.000001452 0.000004352 13 6 0.000007020 -0.000006340 0.000005337 14 1 0.000001181 0.000005710 -0.000000950 15 1 0.000002361 0.000001620 -0.000002973 16 6 0.000007250 0.000006204 0.000005332 17 1 0.000001180 -0.000005698 -0.000000983 18 1 0.000002377 -0.000001629 -0.000002982 19 6 0.000017716 -0.000006417 -0.000009140 20 6 0.000013926 0.000006594 -0.000002266 21 8 -0.000005295 0.000000008 0.000006399 22 8 -0.000000321 -0.000005957 -0.000001420 23 8 -0.000001727 0.000005830 0.000001093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061496 RMS 0.000019187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049575 RMS 0.000007363 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.07D-07 DEPred=-5.48D-07 R= 1.11D+00 Trust test= 1.11D+00 RLast= 7.74D-03 DXMaxT set to 1.50D-01 ITU= 0 1 -1 1 0 Eigenvalues --- 0.00333 0.00531 0.00571 0.00783 0.01163 Eigenvalues --- 0.01649 0.01870 0.01965 0.02819 0.03062 Eigenvalues --- 0.03476 0.03708 0.04122 0.04389 0.04540 Eigenvalues --- 0.04772 0.04897 0.05124 0.05127 0.05263 Eigenvalues --- 0.05647 0.06203 0.07551 0.07758 0.07857 Eigenvalues --- 0.07877 0.08574 0.08697 0.09852 0.10516 Eigenvalues --- 0.12159 0.15754 0.16001 0.16005 0.19093 Eigenvalues --- 0.22219 0.23163 0.24044 0.24962 0.24999 Eigenvalues --- 0.25494 0.25948 0.26255 0.28011 0.28781 Eigenvalues --- 0.29144 0.30214 0.30803 0.34114 0.34219 Eigenvalues --- 0.34303 0.34329 0.34352 0.34364 0.34502 Eigenvalues --- 0.34508 0.35212 0.35213 0.42891 0.45449 Eigenvalues --- 0.51550 1.05988 1.06017 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-2.11015593D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.19364 -0.12894 -0.01906 -0.06910 0.02345 Iteration 1 RMS(Cart)= 0.00010367 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86277 0.00001 0.00001 0.00000 0.00001 2.86278 R2 2.53016 0.00001 -0.00001 0.00002 0.00001 2.53017 R3 2.05332 0.00000 0.00000 0.00000 0.00000 2.05331 R4 2.95285 -0.00005 -0.00008 -0.00014 -0.00022 2.95263 R5 2.06490 0.00000 0.00000 0.00001 0.00000 2.06490 R6 2.93900 0.00000 0.00001 0.00003 0.00004 2.93905 R7 2.86277 0.00001 0.00001 0.00000 0.00001 2.86278 R8 2.95285 -0.00005 -0.00008 -0.00014 -0.00022 2.95263 R9 2.06490 0.00000 0.00000 0.00001 0.00000 2.06490 R10 2.93900 0.00000 0.00001 0.00003 0.00005 2.93905 R11 2.05332 0.00000 0.00000 0.00000 0.00000 2.05331 R12 2.06810 0.00000 0.00003 -0.00001 0.00002 2.06812 R13 2.90963 0.00003 0.00001 0.00012 0.00013 2.90976 R14 2.87361 0.00001 -0.00001 0.00005 0.00004 2.87366 R15 2.06810 0.00000 0.00003 -0.00001 0.00002 2.06812 R16 2.87361 0.00001 -0.00001 0.00005 0.00004 2.87366 R17 2.07142 0.00000 0.00000 0.00000 0.00000 2.07142 R18 2.06744 0.00000 0.00000 -0.00001 -0.00001 2.06743 R19 2.93905 0.00000 0.00000 0.00004 0.00004 2.93909 R20 2.07142 0.00000 0.00000 0.00000 0.00000 2.07142 R21 2.06744 0.00000 0.00000 -0.00001 -0.00001 2.06743 R22 2.63237 0.00000 0.00000 0.00000 0.00000 2.63237 R23 2.26317 0.00001 0.00001 0.00000 0.00001 2.26318 R24 2.63237 0.00000 0.00000 0.00000 0.00000 2.63237 R25 2.26317 0.00001 0.00001 0.00000 0.00001 2.26318 A1 1.99794 0.00000 0.00000 0.00003 0.00003 1.99796 A2 2.11950 0.00000 0.00000 -0.00004 -0.00004 2.11946 A3 2.16564 0.00000 0.00000 0.00001 0.00001 2.16565 A4 1.85833 0.00001 0.00008 0.00002 0.00010 1.85842 A5 1.97442 0.00000 -0.00002 0.00000 -0.00001 1.97441 A6 1.87912 0.00000 0.00002 -0.00007 -0.00005 1.87907 A7 1.91419 0.00001 0.00003 0.00008 0.00011 1.91430 A8 1.89949 -0.00001 -0.00011 -0.00002 -0.00013 1.89936 A9 1.93539 0.00000 -0.00001 -0.00001 -0.00002 1.93537 A10 1.85833 0.00001 0.00008 0.00001 0.00009 1.85842 A11 1.97442 0.00000 -0.00002 0.00000 -0.00001 1.97441 A12 1.87912 0.00000 0.00002 -0.00007 -0.00005 1.87907 A13 1.91419 0.00001 0.00003 0.00008 0.00011 1.91430 A14 1.89949 -0.00001 -0.00011 -0.00001 -0.00012 1.89937 A15 1.93539 0.00000 -0.00001 -0.00001 -0.00002 1.93537 A16 1.99794 0.00000 0.00000 0.00003 0.00003 1.99796 A17 2.16564 0.00000 0.00000 0.00001 0.00001 2.16565 A18 2.11950 0.00000 0.00000 -0.00004 -0.00003 2.11946 A19 1.90254 0.00001 0.00016 0.00002 0.00018 1.90272 A20 1.91493 0.00000 0.00001 0.00003 0.00003 1.91496 A21 1.97536 0.00000 -0.00005 0.00008 0.00003 1.97538 A22 1.96763 -0.00001 -0.00008 -0.00007 -0.00015 1.96748 A23 1.87970 0.00000 -0.00004 -0.00004 -0.00008 1.87961 A24 1.82389 0.00000 -0.00001 -0.00002 -0.00002 1.82386 A25 1.91493 0.00000 0.00001 0.00003 0.00003 1.91496 A26 1.90254 0.00001 0.00016 0.00002 0.00018 1.90272 A27 1.97535 0.00000 -0.00005 0.00010 0.00004 1.97540 A28 1.96763 -0.00001 -0.00008 -0.00007 -0.00015 1.96748 A29 1.82389 0.00000 -0.00001 -0.00002 -0.00002 1.82386 A30 1.87970 0.00000 -0.00004 -0.00006 -0.00010 1.87960 A31 1.91782 0.00000 -0.00004 0.00001 -0.00002 1.91780 A32 1.89737 0.00000 0.00007 -0.00009 -0.00002 1.89735 A33 1.91130 0.00000 0.00000 0.00002 0.00002 1.91132 A34 1.85969 0.00000 -0.00001 -0.00001 -0.00003 1.85967 A35 1.94229 0.00000 0.00001 0.00006 0.00007 1.94236 A36 1.93437 0.00000 -0.00003 0.00001 -0.00002 1.93435 A37 1.91130 0.00000 0.00000 0.00002 0.00002 1.91132 A38 1.91782 0.00000 -0.00004 0.00001 -0.00002 1.91780 A39 1.89737 0.00000 0.00007 -0.00009 -0.00002 1.89735 A40 1.94229 0.00000 0.00001 0.00006 0.00007 1.94236 A41 1.93437 0.00000 -0.00003 0.00001 -0.00002 1.93435 A42 1.85969 0.00000 -0.00001 -0.00001 -0.00002 1.85967 A43 1.91651 0.00000 0.00001 0.00001 0.00002 1.91652 A44 2.24895 0.00000 -0.00002 -0.00001 -0.00003 2.24892 A45 2.11769 0.00000 0.00001 0.00000 0.00001 2.11769 A46 1.91651 0.00000 0.00001 0.00001 0.00002 1.91652 A47 2.24895 0.00000 -0.00002 -0.00001 -0.00003 2.24892 A48 2.11769 0.00000 0.00001 0.00000 0.00001 2.11770 A49 1.94398 0.00001 -0.00001 0.00002 0.00001 1.94399 D1 -1.02259 0.00001 0.00007 0.00005 0.00012 -1.02248 D2 -3.12633 0.00000 -0.00002 -0.00006 -0.00008 -3.12641 D3 1.01214 0.00000 -0.00001 0.00000 -0.00001 1.01213 D4 2.13434 0.00001 0.00011 0.00013 0.00024 2.13458 D5 0.03060 0.00000 0.00002 0.00002 0.00004 0.03065 D6 -2.11411 0.00000 0.00003 0.00008 0.00011 -2.11400 D7 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 D8 -3.12579 0.00000 0.00004 0.00008 0.00012 -3.12567 D9 3.12578 0.00000 -0.00004 -0.00006 -0.00011 3.12568 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.19192 0.00000 -0.00007 -0.00003 -0.00009 -1.19201 D12 0.97049 -0.00001 -0.00005 -0.00008 -0.00013 0.97036 D13 3.00001 -0.00001 -0.00009 -0.00004 -0.00013 2.99989 D14 0.95015 0.00000 -0.00002 0.00003 0.00002 0.95016 D15 3.11256 0.00000 0.00000 -0.00002 -0.00003 3.11253 D16 -1.14111 0.00000 -0.00004 0.00002 -0.00002 -1.14113 D17 3.07019 0.00000 -0.00008 0.00006 -0.00002 3.07017 D18 -1.05058 0.00000 -0.00006 0.00000 -0.00006 -1.05064 D19 0.97894 -0.00001 -0.00010 0.00004 -0.00006 0.97888 D20 -0.95930 0.00000 0.00001 -0.00001 0.00000 -0.95930 D21 -3.09777 0.00000 0.00003 -0.00010 -0.00008 -3.09785 D22 1.15640 0.00000 0.00002 -0.00004 -0.00002 1.15637 D23 1.04834 0.00000 0.00006 -0.00004 0.00002 1.04836 D24 -1.09014 0.00000 0.00008 -0.00013 -0.00005 -1.09019 D25 -3.11915 0.00000 0.00007 -0.00007 0.00000 -3.11915 D26 -3.12779 0.00000 0.00002 0.00004 0.00006 -3.12773 D27 1.01692 0.00000 0.00004 -0.00005 -0.00001 1.01691 D28 -1.01210 0.00000 0.00003 0.00001 0.00004 -1.01206 D29 1.02260 -0.00001 -0.00006 -0.00007 -0.00013 1.02246 D30 -2.13435 -0.00001 -0.00011 -0.00012 -0.00023 -2.13457 D31 3.12634 0.00000 0.00002 0.00004 0.00006 3.12639 D32 -0.03061 0.00000 -0.00002 -0.00002 -0.00004 -0.03065 D33 -1.01214 0.00000 0.00001 -0.00002 -0.00001 -1.01214 D34 2.11411 0.00000 -0.00003 -0.00008 -0.00011 2.11400 D35 -0.97048 0.00001 0.00005 0.00003 0.00009 -0.97040 D36 1.19193 0.00000 0.00007 -0.00002 0.00004 1.19197 D37 -3.00000 0.00001 0.00009 -0.00002 0.00007 -2.99993 D38 -3.11255 0.00000 0.00001 -0.00002 -0.00001 -3.11256 D39 -0.95014 0.00000 0.00002 -0.00007 -0.00006 -0.95019 D40 1.14112 0.00000 0.00004 -0.00007 -0.00003 1.14108 D41 1.05059 0.00000 0.00007 -0.00005 0.00001 1.05061 D42 -3.07018 0.00000 0.00008 -0.00011 -0.00003 -3.07021 D43 -0.97893 0.00001 0.00010 -0.00010 0.00000 -0.97893 D44 3.09777 0.00000 -0.00003 0.00009 0.00006 3.09784 D45 -1.15639 0.00000 -0.00002 0.00003 0.00001 -1.15638 D46 0.95930 0.00000 -0.00001 -0.00001 -0.00002 0.95929 D47 1.09014 0.00000 -0.00008 0.00012 0.00005 1.09019 D48 3.11916 0.00000 -0.00007 0.00006 -0.00001 3.11915 D49 -1.04833 0.00000 -0.00006 0.00003 -0.00003 -1.04837 D50 -1.01692 0.00000 -0.00004 0.00004 0.00000 -1.01692 D51 1.01210 0.00000 -0.00003 -0.00002 -0.00005 1.01205 D52 3.12779 0.00000 -0.00002 -0.00006 -0.00008 3.12771 D53 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00003 D54 -2.12389 0.00000 -0.00016 0.00004 -0.00012 -2.12401 D55 2.12301 0.00000 -0.00006 0.00015 0.00009 2.12309 D56 2.12388 0.00000 0.00015 0.00003 0.00019 2.12406 D57 -0.00001 0.00000 0.00000 0.00004 0.00004 0.00003 D58 -2.03629 0.00001 0.00009 0.00015 0.00024 -2.03605 D59 -2.12303 0.00000 0.00006 -0.00006 0.00000 -2.12303 D60 2.03627 -0.00001 -0.00009 -0.00006 -0.00015 2.03612 D61 -0.00001 0.00000 0.00000 0.00006 0.00005 0.00004 D62 -2.07975 0.00000 0.00008 -0.00005 0.00003 -2.07973 D63 1.05153 0.00000 0.00000 0.00011 0.00011 1.05164 D64 2.09916 -0.00001 -0.00006 -0.00010 -0.00016 2.09900 D65 -1.05275 -0.00001 -0.00013 0.00006 -0.00007 -1.05282 D66 0.00293 0.00000 0.00006 0.00001 0.00006 0.00299 D67 3.13421 0.00000 -0.00002 0.00017 0.00015 3.13436 D68 2.07977 0.00000 -0.00008 -0.00003 -0.00011 2.07966 D69 -1.05156 0.00000 -0.00001 0.00008 0.00007 -1.05150 D70 -0.00291 0.00000 -0.00005 -0.00010 -0.00016 -0.00306 D71 -3.13424 0.00000 0.00001 0.00001 0.00002 -3.13422 D72 -2.09914 0.00001 0.00006 0.00001 0.00007 -2.09906 D73 1.05271 0.00001 0.00013 0.00013 0.00025 1.05296 D74 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D75 2.12382 0.00000 -0.00004 0.00008 0.00004 2.12386 D76 -2.09319 0.00000 -0.00007 0.00011 0.00004 -2.09315 D77 -2.12382 0.00000 0.00004 -0.00006 -0.00001 -2.12384 D78 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D79 2.06618 0.00000 -0.00003 0.00004 0.00001 2.06619 D80 2.09318 0.00000 0.00007 -0.00008 -0.00001 2.09317 D81 -2.06618 0.00000 0.00003 -0.00002 0.00001 -2.06617 D82 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D83 0.00501 0.00001 0.00009 0.00011 0.00021 0.00522 D84 3.13725 0.00000 0.00003 0.00001 0.00004 3.13729 D85 -0.00502 -0.00001 -0.00009 -0.00008 -0.00017 -0.00519 D86 -3.13721 -0.00001 -0.00002 -0.00022 -0.00025 -3.13746 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000443 0.001800 YES RMS Displacement 0.000104 0.001200 YES Predicted change in Energy=-3.024177D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5149 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3389 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0866 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5626 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0927 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5553 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5149 -DE/DX = 0.0 ! ! R8 R(3,9) 1.5626 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0927 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5553 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0866 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0944 -DE/DX = 0.0 ! ! R13 R(7,9) 1.5397 -DE/DX = 0.0 ! ! R14 R(7,20) 1.5206 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0944 -DE/DX = 0.0 ! ! R16 R(9,19) 1.5206 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0961 -DE/DX = 0.0 ! ! R18 R(13,15) 1.094 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5553 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0961 -DE/DX = 0.0 ! ! R21 R(16,18) 1.094 -DE/DX = 0.0 ! ! R22 R(19,21) 1.393 -DE/DX = 0.0 ! ! R23 R(19,23) 1.1976 -DE/DX = 0.0 ! ! R24 R(20,21) 1.393 -DE/DX = 0.0 ! ! R25 R(20,22) 1.1976 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.4733 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.4383 -DE/DX = 0.0 ! ! A3 A(4,1,5) 124.0821 -DE/DX = 0.0 ! ! A4 A(1,2,7) 106.4743 -DE/DX = 0.0 ! ! A5 A(1,2,12) 113.1259 -DE/DX = 0.0 ! ! A6 A(1,2,16) 107.6656 -DE/DX = 0.0 ! ! A7 A(7,2,12) 109.675 -DE/DX = 0.0 ! ! A8 A(7,2,16) 108.833 -DE/DX = 0.0 ! ! A9 A(12,2,16) 110.8896 -DE/DX = 0.0 ! ! A10 A(4,3,9) 106.4744 -DE/DX = 0.0 ! ! A11 A(4,3,11) 113.1259 -DE/DX = 0.0 ! ! A12 A(4,3,13) 107.6656 -DE/DX = 0.0 ! ! A13 A(9,3,11) 109.6749 -DE/DX = 0.0 ! ! A14 A(9,3,13) 108.8328 -DE/DX = 0.0 ! ! A15 A(11,3,13) 110.8896 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.4734 -DE/DX = 0.0 ! ! A17 A(1,4,6) 124.0821 -DE/DX = 0.0 ! ! A18 A(3,4,6) 121.4383 -DE/DX = 0.0 ! ! A19 A(2,7,8) 109.0076 -DE/DX = 0.0 ! ! A20 A(2,7,9) 109.7171 -DE/DX = 0.0 ! ! A21 A(2,7,20) 113.1796 -DE/DX = 0.0 ! ! A22 A(8,7,9) 112.7368 -DE/DX = 0.0 ! ! A23 A(8,7,20) 107.6986 -DE/DX = 0.0 ! ! A24 A(9,7,20) 104.501 -DE/DX = 0.0 ! ! A25 A(3,9,7) 109.7171 -DE/DX = 0.0 ! ! A26 A(3,9,10) 109.0076 -DE/DX = 0.0 ! ! A27 A(3,9,19) 113.1794 -DE/DX = 0.0 ! ! A28 A(7,9,10) 112.7368 -DE/DX = 0.0 ! ! A29 A(7,9,19) 104.501 -DE/DX = 0.0 ! ! A30 A(10,9,19) 107.6988 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.883 -DE/DX = 0.0 ! ! A32 A(3,13,15) 108.7113 -DE/DX = 0.0 ! ! A33 A(3,13,16) 109.5094 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.5526 -DE/DX = 0.0 ! ! A35 A(14,13,16) 111.2853 -DE/DX = 0.0 ! ! A36 A(15,13,16) 110.8312 -DE/DX = 0.0 ! ! A37 A(2,16,13) 109.5094 -DE/DX = 0.0 ! ! A38 A(2,16,17) 109.883 -DE/DX = 0.0 ! ! A39 A(2,16,18) 108.7113 -DE/DX = 0.0 ! ! A40 A(13,16,17) 111.2853 -DE/DX = 0.0 ! ! A41 A(13,16,18) 110.8311 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.5526 -DE/DX = 0.0 ! ! A43 A(9,19,21) 109.8077 -DE/DX = 0.0 ! ! A44 A(9,19,23) 128.8552 -DE/DX = 0.0 ! ! A45 A(21,19,23) 121.3345 -DE/DX = 0.0 ! ! A46 A(7,20,21) 109.8077 -DE/DX = 0.0 ! ! A47 A(7,20,22) 128.8552 -DE/DX = 0.0 ! ! A48 A(21,20,22) 121.3345 -DE/DX = 0.0 ! ! A49 A(19,21,20) 111.3818 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -58.5902 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -179.1256 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 57.9914 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 122.2889 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 1.7535 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -121.1295 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0002 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -179.0943 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 179.0941 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0001 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -68.2919 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 55.6052 -DE/DX = 0.0 ! ! D13 D(1,2,7,20) 171.8882 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) 54.4393 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.3365 -DE/DX = 0.0 ! ! D16 D(12,2,7,20) -65.3805 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 175.9091 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -60.1937 -DE/DX = 0.0 ! ! D19 D(16,2,7,20) 56.0892 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -54.9638 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -177.4892 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 66.2566 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 60.0652 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -62.4602 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -178.7144 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) -179.2092 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 58.2654 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -57.9888 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 58.5904 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -122.289 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 179.1258 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) -1.7536 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -57.9911 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 121.1295 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -55.6046 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 68.2926 -DE/DX = 0.0 ! ! D37 D(4,3,9,19) -171.8874 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -178.3359 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) -54.4388 -DE/DX = 0.0 ! ! D40 D(11,3,9,19) 65.3812 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 60.1944 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -175.9085 -DE/DX = 0.0 ! ! D43 D(13,3,9,19) -56.0884 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 177.4893 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -66.2564 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 54.964 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 62.4602 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 178.7145 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -60.0651 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -58.2652 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 57.989 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) 179.2094 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) -0.0004 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) -121.6901 -DE/DX = 0.0 ! ! D55 D(2,7,9,19) 121.6393 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) 121.6892 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) -0.0005 -DE/DX = 0.0 ! ! D58 D(8,7,9,19) -116.671 -DE/DX = 0.0 ! ! D59 D(20,7,9,3) -121.6405 -DE/DX = 0.0 ! ! D60 D(20,7,9,10) 116.6699 -DE/DX = 0.0 ! ! D61 D(20,7,9,19) -0.0007 -DE/DX = 0.0 ! ! D62 D(2,7,20,21) -119.161 -DE/DX = 0.0 ! ! D63 D(2,7,20,22) 60.2481 -DE/DX = 0.0 ! ! D64 D(8,7,20,21) 120.2727 -DE/DX = 0.0 ! ! D65 D(8,7,20,22) -60.3182 -DE/DX = 0.0 ! ! D66 D(9,7,20,21) 0.1678 -DE/DX = 0.0 ! ! D67 D(9,7,20,22) 179.5769 -DE/DX = 0.0 ! ! D68 D(3,9,19,21) 119.1621 -DE/DX = 0.0 ! ! D69 D(3,9,19,23) -60.2502 -DE/DX = 0.0 ! ! D70 D(7,9,19,21) -0.1666 -DE/DX = 0.0 ! ! D71 D(7,9,19,23) -179.5789 -DE/DX = 0.0 ! ! D72 D(10,9,19,21) -120.2716 -DE/DX = 0.0 ! ! D73 D(10,9,19,23) 60.3161 -DE/DX = 0.0 ! ! D74 D(3,13,16,2) -0.0002 -DE/DX = 0.0 ! ! D75 D(3,13,16,17) 121.6859 -DE/DX = 0.0 ! ! D76 D(3,13,16,18) -119.9307 -DE/DX = 0.0 ! ! D77 D(14,13,16,2) -121.6862 -DE/DX = 0.0 ! ! D78 D(14,13,16,17) -0.0001 -DE/DX = 0.0 ! ! D79 D(14,13,16,18) 118.3833 -DE/DX = 0.0 ! ! D80 D(15,13,16,2) 119.9304 -DE/DX = 0.0 ! ! D81 D(15,13,16,17) -118.3836 -DE/DX = 0.0 ! ! D82 D(15,13,16,18) -0.0001 -DE/DX = 0.0 ! ! D83 D(9,19,21,20) 0.287 -DE/DX = 0.0 ! ! D84 D(23,19,21,20) 179.7512 -DE/DX = 0.0 ! ! D85 D(7,20,21,19) -0.2875 -DE/DX = 0.0 ! ! D86 D(22,20,21,19) -179.7488 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.385811 -0.669331 -0.734029 2 6 0 -1.183890 -1.296997 -0.058468 3 6 0 -1.183806 1.297070 -0.058294 4 6 0 -2.385766 0.669571 -0.733942 5 1 0 -3.177200 -1.278168 -1.162574 6 1 0 -3.177116 1.278516 -1.162408 7 6 0 0.076344 -0.769809 -0.817108 8 1 0 0.087617 -1.192719 -1.826421 9 6 0 0.076397 0.769902 -0.817000 10 1 0 0.087707 1.192953 -1.826253 11 1 0 -1.198615 2.389360 -0.084155 12 1 0 -1.198769 -2.389283 -0.084473 13 6 0 -1.141440 0.777576 1.407018 14 1 0 -0.257155 1.175429 1.918183 15 1 0 -2.012459 1.166624 1.942640 16 6 0 -1.141487 -0.777701 1.406914 17 1 0 -0.257225 -1.175677 1.918024 18 1 0 -2.012529 -1.166767 1.942486 19 6 0 1.384499 1.150575 -0.141476 20 6 0 1.384428 -1.150668 -0.141654 21 8 0 2.080343 -0.000096 0.222086 22 8 0 1.820054 -2.241723 0.090989 23 8 0 1.820213 2.241567 0.091298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514913 0.000000 3 C 2.401700 2.594067 0.000000 4 C 1.338901 2.401700 1.514913 0.000000 5 H 1.086569 2.278748 3.438736 2.145642 0.000000 6 H 2.145642 3.438735 2.278748 1.086569 2.556683 7 C 2.465604 1.562578 2.536881 2.853194 3.311091 8 H 2.754106 2.180198 3.307845 3.283177 3.332720 9 C 2.853198 2.536881 1.562579 2.465605 3.860040 10 H 3.283191 3.307851 2.180199 2.754113 4.148075 11 H 3.344751 3.686476 1.092697 2.188431 4.304480 12 H 2.188430 1.092697 3.686476 3.344751 2.512184 13 C 2.868115 2.540336 1.555252 2.478654 3.869523 14 H 3.868920 3.298314 2.186308 3.438117 4.902843 15 H 3.267213 3.280303 2.169659 2.747820 4.120192 16 C 2.478654 1.555253 2.540335 2.868116 3.316152 17 H 3.438117 2.186308 3.298312 3.868920 4.245803 18 H 2.747820 2.169659 3.280305 3.267218 3.318173 19 C 4.228287 3.548820 2.573825 3.846723 5.267878 20 C 3.846725 2.573828 3.548831 4.228290 4.676215 21 O 4.616119 3.523617 3.523624 4.616121 5.585026 22 O 4.565344 3.152542 4.644192 5.181222 5.241413 23 O 5.181228 4.644190 3.152552 4.565353 6.239781 6 7 8 9 10 6 H 0.000000 7 C 3.860034 0.000000 8 H 4.148059 1.094391 0.000000 9 C 3.311093 1.539711 2.207020 0.000000 10 H 3.332728 2.207020 2.385672 1.094392 0.000000 11 H 2.512185 3.484694 4.185830 2.187547 2.474049 12 H 4.304480 2.187547 2.474053 3.484694 4.185837 13 C 3.316152 2.970545 3.980926 2.535634 3.483875 14 H 4.245803 3.372979 4.443991 2.785127 3.760324 15 H 3.318172 3.965990 4.917585 3.483722 4.314620 16 C 3.869525 2.535636 3.483877 2.970540 3.980926 17 H 4.902844 2.785129 3.760329 3.372971 4.443984 18 H 4.120199 3.483723 4.314620 3.965988 4.917588 19 C 4.676216 2.419840 3.164170 1.520650 2.126485 20 C 5.267879 1.520650 2.126482 2.419840 3.164162 21 O 5.585028 2.385036 3.096722 2.385036 3.096717 22 O 6.239775 2.455951 2.788944 3.596480 4.298120 23 O 5.241425 3.596480 4.298122 2.455951 2.788937 11 12 13 14 15 11 H 0.000000 12 H 4.778643 0.000000 13 C 2.196523 3.500976 0.000000 14 H 2.523754 4.195765 1.096146 0.000000 15 H 2.503063 4.173219 1.094040 1.755497 0.000000 16 C 3.500975 2.196523 1.555277 2.204123 2.196815 17 H 4.195762 2.523755 2.204123 2.351106 2.927085 18 H 4.173221 2.503061 2.196815 2.927083 2.333392 19 C 2.865371 4.382593 2.986190 2.633978 3.985364 20 C 4.382604 2.865369 3.535042 3.514036 4.610094 21 O 4.068765 4.068755 3.519761 3.118092 4.590487 22 O 5.530820 3.027516 4.429283 4.396631 5.452852 23 O 3.027531 5.530815 3.556090 2.964729 4.390028 16 17 18 19 20 16 C 0.000000 17 H 1.096146 0.000000 18 H 1.094040 1.755497 0.000000 19 C 3.535021 3.514007 4.610074 0.000000 20 C 2.986205 2.633994 3.985376 2.301244 0.000000 21 O 3.519755 3.118079 4.590479 1.392990 1.392990 22 O 3.556086 2.964726 4.390019 3.428037 1.197619 23 O 4.429277 4.396616 5.452848 1.197619 3.428037 21 22 23 21 O 0.000000 22 O 2.260493 0.000000 23 O 2.260493 4.483290 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.335428 0.669457 -0.684992 2 6 0 1.117509 1.297034 -0.038632 3 6 0 1.117515 -1.297034 -0.038642 4 6 0 2.335430 -0.669445 -0.685000 5 1 0 3.136922 1.278351 -1.094244 6 1 0 3.136926 -1.278332 -1.094257 7 6 0 -0.124003 0.769856 -0.827546 8 1 0 -0.110894 1.192836 -1.836807 9 6 0 -0.124003 -0.769855 -0.827546 10 1 0 -0.110903 -1.192836 -1.836807 11 1 0 1.132983 -2.389321 -0.064213 12 1 0 1.132972 2.389322 -0.064195 13 6 0 1.039728 -0.777644 1.425255 14 1 0 0.143362 -1.175564 1.914871 15 1 0 1.897562 -1.166700 1.981744 16 6 0 1.039722 0.777633 1.425260 17 1 0 0.143351 1.175542 1.914877 18 1 0 1.897552 1.166691 1.981754 19 6 0 -1.448035 -1.150622 -0.183860 20 6 0 -1.448043 1.150622 -0.183877 21 8 0 -2.152504 0.000000 0.162859 22 8 0 -1.889204 2.241645 0.038246 23 8 0 -1.889208 -2.241645 0.038239 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2702388 0.9073655 0.6735776 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.22043 -19.16119 -19.16119 -10.33625 -10.33623 Alpha occ. eigenvalues -- -10.22814 -10.22794 -10.21948 -10.21945 -10.20130 Alpha occ. eigenvalues -- -10.20079 -10.20061 -10.20045 -1.13835 -1.07385 Alpha occ. eigenvalues -- -1.03466 -0.89384 -0.79624 -0.78102 -0.75889 Alpha occ. eigenvalues -- -0.68887 -0.63766 -0.63504 -0.60872 -0.56760 Alpha occ. eigenvalues -- -0.54156 -0.51263 -0.51214 -0.48320 -0.46839 Alpha occ. eigenvalues -- -0.46035 -0.43990 -0.43847 -0.42618 -0.42170 Alpha occ. eigenvalues -- -0.40776 -0.40619 -0.40229 -0.37926 -0.37770 Alpha occ. eigenvalues -- -0.33378 -0.33008 -0.32986 -0.32214 -0.30395 Alpha occ. eigenvalues -- -0.27703 -0.26434 Alpha virt. eigenvalues -- -0.03117 -0.00783 0.00140 0.06852 0.09689 Alpha virt. eigenvalues -- 0.10858 0.12219 0.12633 0.14253 0.14455 Alpha virt. eigenvalues -- 0.15694 0.16546 0.17182 0.17861 0.18641 Alpha virt. eigenvalues -- 0.18914 0.20842 0.21272 0.22501 0.24734 Alpha virt. eigenvalues -- 0.25034 0.27226 0.33493 0.33958 0.34175 Alpha virt. eigenvalues -- 0.36547 0.39370 0.41766 0.45278 0.47233 Alpha virt. eigenvalues -- 0.49939 0.52031 0.53935 0.55500 0.57754 Alpha virt. eigenvalues -- 0.58035 0.59497 0.59959 0.61226 0.62184 Alpha virt. eigenvalues -- 0.62473 0.62549 0.63939 0.66105 0.67604 Alpha virt. eigenvalues -- 0.70109 0.70118 0.70214 0.74758 0.75651 Alpha virt. eigenvalues -- 0.77333 0.79170 0.80720 0.81535 0.82991 Alpha virt. eigenvalues -- 0.83152 0.83516 0.84013 0.85495 0.85846 Alpha virt. eigenvalues -- 0.85969 0.87641 0.89150 0.90612 0.94620 Alpha virt. eigenvalues -- 0.94731 0.97308 0.98021 1.00593 1.01372 Alpha virt. eigenvalues -- 1.02123 1.06462 1.07395 1.07650 1.11046 Alpha virt. eigenvalues -- 1.12722 1.17549 1.19630 1.22353 1.24053 Alpha virt. eigenvalues -- 1.28445 1.33084 1.36373 1.39463 1.39563 Alpha virt. eigenvalues -- 1.45518 1.48296 1.52912 1.56841 1.60437 Alpha virt. eigenvalues -- 1.60809 1.62712 1.66301 1.67761 1.68144 Alpha virt. eigenvalues -- 1.70417 1.71802 1.72577 1.72918 1.76186 Alpha virt. eigenvalues -- 1.76448 1.77683 1.78929 1.80593 1.84447 Alpha virt. eigenvalues -- 1.85314 1.86644 1.88106 1.89118 1.89873 Alpha virt. eigenvalues -- 1.95071 1.97357 1.98924 1.99857 2.00291 Alpha virt. eigenvalues -- 2.02221 2.04290 2.05557 2.05654 2.11060 Alpha virt. eigenvalues -- 2.14020 2.16963 2.20938 2.22360 2.24395 Alpha virt. eigenvalues -- 2.26600 2.31776 2.33408 2.34509 2.38654 Alpha virt. eigenvalues -- 2.41849 2.44113 2.44558 2.45642 2.49762 Alpha virt. eigenvalues -- 2.53181 2.58688 2.60767 2.61399 2.64845 Alpha virt. eigenvalues -- 2.65893 2.69563 2.71376 2.73219 2.73638 Alpha virt. eigenvalues -- 2.74193 2.80634 2.81068 2.84860 2.88760 Alpha virt. eigenvalues -- 2.95467 2.98663 3.00500 3.13792 3.22301 Alpha virt. eigenvalues -- 4.04336 4.11541 4.12400 4.23888 4.25435 Alpha virt. eigenvalues -- 4.34733 4.41113 4.43044 4.52478 4.59062 Alpha virt. eigenvalues -- 4.63933 4.87441 4.97909 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.941967 0.382186 -0.045187 0.663002 0.369385 -0.045125 2 C 0.382186 4.932334 -0.002644 -0.045187 -0.045120 0.005426 3 C -0.045187 -0.002644 4.932334 0.382187 0.005426 -0.045120 4 C 0.663002 -0.045187 0.382187 4.941967 -0.045125 0.369385 5 H 0.369385 -0.045120 0.005426 -0.045125 0.579949 -0.006437 6 H -0.045125 0.005426 -0.045120 0.369385 -0.006437 0.579949 7 C -0.038515 0.341965 -0.036458 -0.027339 0.003102 0.000050 8 H -0.003668 -0.024728 0.002398 0.000371 0.000684 -0.000010 9 C -0.027339 -0.036458 0.341964 -0.038515 0.000050 0.003102 10 H 0.000371 0.002398 -0.024727 -0.003667 -0.000010 0.000684 11 H 0.006239 -0.000119 0.371792 -0.032810 -0.000122 -0.005361 12 H -0.032810 0.371792 -0.000119 0.006239 -0.005361 -0.000122 13 C -0.031613 -0.039979 0.373584 -0.036233 -0.000171 0.003508 14 H 0.000992 0.001195 -0.031848 0.004614 0.000018 -0.000169 15 H 0.001937 0.001431 -0.030654 -0.003988 -0.000011 0.000542 16 C -0.036233 0.373583 -0.039979 -0.031613 0.003508 -0.000171 17 H 0.004614 -0.031848 0.001195 0.000992 -0.000169 0.000018 18 H -0.003988 -0.030654 0.001431 0.001937 0.000542 -0.000011 19 C 0.000899 0.000228 -0.024663 0.003903 0.000012 -0.000113 20 C 0.003904 -0.024663 0.000228 0.000899 -0.000113 0.000012 21 O -0.000119 0.000161 0.000161 -0.000119 0.000000 0.000000 22 O 0.000079 0.002068 -0.000012 -0.000008 0.000001 0.000000 23 O -0.000008 -0.000012 0.002068 0.000079 0.000000 0.000001 7 8 9 10 11 12 1 C -0.038515 -0.003668 -0.027339 0.000371 0.006239 -0.032810 2 C 0.341965 -0.024728 -0.036458 0.002398 -0.000119 0.371792 3 C -0.036458 0.002398 0.341964 -0.024727 0.371792 -0.000119 4 C -0.027339 0.000371 -0.038515 -0.003667 -0.032810 0.006239 5 H 0.003102 0.000684 0.000050 -0.000010 -0.000122 -0.005361 6 H 0.000050 -0.000010 0.003102 0.000684 -0.005361 -0.000122 7 C 5.427701 0.356990 0.242097 -0.028809 0.005691 -0.040443 8 H 0.356990 0.539881 -0.028809 -0.006644 -0.000129 -0.003494 9 C 0.242097 -0.028809 5.427699 0.356991 -0.040443 0.005691 10 H -0.028809 -0.006644 0.356991 0.539879 -0.003494 -0.000129 11 H 0.005691 -0.000129 -0.040443 -0.003494 0.582263 -0.000001 12 H -0.040443 -0.003494 0.005691 -0.000129 -0.000001 0.582262 13 C -0.022890 0.000050 -0.039334 0.004892 -0.037229 0.005096 14 H 0.001811 -0.000015 -0.010557 0.000081 -0.001351 -0.000129 15 H 0.000128 0.000012 0.005467 -0.000150 -0.002651 -0.000138 16 C -0.039334 0.004892 -0.022890 0.000050 0.005096 -0.037228 17 H -0.010557 0.000081 0.001811 -0.000015 -0.000129 -0.001351 18 H 0.005467 -0.000150 0.000128 0.000012 -0.000138 -0.002651 19 C -0.039994 0.003705 0.281861 -0.028596 -0.002349 -0.000080 20 C 0.281860 -0.028596 -0.039993 0.003705 -0.000080 -0.002349 21 O -0.091158 0.001873 -0.091159 0.001873 0.000087 0.000087 22 O -0.075052 -0.000880 0.003333 -0.000036 0.000001 0.003688 23 O 0.003333 -0.000036 -0.075052 -0.000881 0.003688 0.000001 13 14 15 16 17 18 1 C -0.031613 0.000992 0.001937 -0.036233 0.004614 -0.003988 2 C -0.039979 0.001195 0.001431 0.373583 -0.031848 -0.030654 3 C 0.373584 -0.031848 -0.030654 -0.039979 0.001195 0.001431 4 C -0.036233 0.004614 -0.003988 -0.031613 0.000992 0.001937 5 H -0.000171 0.000018 -0.000011 0.003508 -0.000169 0.000542 6 H 0.003508 -0.000169 0.000542 -0.000171 0.000018 -0.000011 7 C -0.022890 0.001811 0.000128 -0.039334 -0.010557 0.005467 8 H 0.000050 -0.000015 0.000012 0.004892 0.000081 -0.000150 9 C -0.039334 -0.010557 0.005467 -0.022890 0.001811 0.000128 10 H 0.004892 0.000081 -0.000150 0.000050 -0.000015 0.000012 11 H -0.037229 -0.001351 -0.002651 0.005096 -0.000129 -0.000138 12 H 0.005096 -0.000129 -0.000138 -0.037228 -0.001351 -0.002651 13 C 5.102560 0.364687 0.371889 0.344810 -0.032675 -0.029381 14 H 0.364687 0.566159 -0.032939 -0.032675 -0.007230 0.003835 15 H 0.371889 -0.032939 0.569864 -0.029381 0.003836 -0.010145 16 C 0.344810 -0.032675 -0.029381 5.102560 0.364687 0.371890 17 H -0.032675 -0.007230 0.003836 0.364687 0.566159 -0.032939 18 H -0.029381 0.003835 -0.010145 0.371890 -0.032939 0.569864 19 C -0.006730 0.009799 0.000107 0.001738 -0.000545 -0.000042 20 C 0.001738 -0.000545 -0.000042 -0.006730 0.009799 0.000107 21 O 0.001001 -0.000533 0.000015 0.001001 -0.000533 0.000015 22 O 0.000036 -0.000002 -0.000001 -0.002610 0.001692 -0.000007 23 O -0.002610 0.001691 -0.000007 0.000036 -0.000002 -0.000001 19 20 21 22 23 1 C 0.000899 0.003904 -0.000119 0.000079 -0.000008 2 C 0.000228 -0.024663 0.000161 0.002068 -0.000012 3 C -0.024663 0.000228 0.000161 -0.000012 0.002068 4 C 0.003903 0.000899 -0.000119 -0.000008 0.000079 5 H 0.000012 -0.000113 0.000000 0.000001 0.000000 6 H -0.000113 0.000012 0.000000 0.000000 0.000001 7 C -0.039994 0.281860 -0.091158 -0.075052 0.003333 8 H 0.003705 -0.028596 0.001873 -0.000880 -0.000036 9 C 0.281861 -0.039993 -0.091159 0.003333 -0.075052 10 H -0.028596 0.003705 0.001873 -0.000036 -0.000881 11 H -0.002349 -0.000080 0.000087 0.000001 0.003688 12 H -0.000080 -0.002349 0.000087 0.003688 0.000001 13 C -0.006730 0.001738 0.001001 0.000036 -0.002610 14 H 0.009799 -0.000545 -0.000533 -0.000002 0.001691 15 H 0.000107 -0.000042 0.000015 -0.000001 -0.000007 16 C 0.001738 -0.006730 0.001001 -0.002610 0.000036 17 H -0.000545 0.009799 -0.000533 0.001692 -0.000002 18 H -0.000042 0.000107 0.000015 -0.000007 -0.000001 19 C 4.385622 -0.015399 0.208940 -0.000011 0.598811 20 C -0.015399 4.385623 0.208940 0.598811 -0.000011 21 O 0.208940 0.208940 8.336596 -0.064898 -0.064898 22 O -0.000011 0.598811 -0.064898 7.969816 -0.000031 23 O 0.598811 -0.000011 -0.064898 -0.000031 7.969816 Mulliken charges: 1 1 C -0.110972 2 C -0.133355 3 C -0.133355 4 C -0.110972 5 H 0.139964 6 H 0.139964 7 C -0.219648 8 H 0.186222 9 C -0.219647 10 H 0.186223 11 H 0.151550 12 H 0.151550 13 C -0.295007 14 H 0.163111 15 H 0.154878 16 C -0.295007 17 H 0.163111 18 H 0.154878 19 C 0.622896 20 C 0.622896 21 O -0.447331 22 O -0.435975 23 O -0.435975 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028992 2 C 0.018196 3 C 0.018195 4 C 0.028992 7 C -0.033426 9 C -0.033424 13 C 0.022982 16 C 0.022982 19 C 0.622896 20 C 0.622896 21 O -0.447331 22 O -0.435975 23 O -0.435975 Electronic spatial extent (au): = 1834.0747 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.5534 Y= 0.0000 Z= -1.3866 Tot= 4.7599 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.1678 YY= -82.5535 ZZ= -70.1421 XY= 0.0000 XZ= 2.0137 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.2133 YY= -4.5991 ZZ= 7.8124 XY= 0.0000 XZ= 2.0137 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.1274 YYY= 0.0000 ZZZ= -0.2649 XYY= 25.4817 XXY= 0.0001 XXZ= -7.5385 XZZ= -8.7721 YZZ= 0.0000 YYZ= -3.3409 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1201.9238 YYYY= -841.2051 ZZZZ= -365.8370 XXXY= -0.0002 XXXZ= -5.4134 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= 5.7360 ZZZY= 0.0002 XXYY= -360.9360 XXZZ= -248.0606 YYZZ= -182.7298 XXYZ= -0.0001 YYXZ= -0.5782 ZZXY= 0.0000 N-N= 8.324194005241D+02 E-N=-3.092112065158D+03 KE= 6.072039853682D+02 1\1\GINC-CX1-29-9-4\FOpt\RB3LYP\6-31G(d)\C10H10O3\SCAN-USER-1\20-Mar-2 014\0\\# opt b3lyp/6-31g(d) geom=connectivity\\exo_finalstrcuture_opt\ \0,1\C,-2.3858107004,-0.6693308652,-0.7340290636\C,-1.1838899538,-1.29 69972576,-0.0584675518\C,-1.1838064589,1.2970700024,-0.0582941387\C,-2 .3857660285,0.6695705495,-0.7339421534\H,-3.1772003373,-1.2781678117,- 1.1625744837\H,-3.1771156367,1.278515634,-1.162407808\C,0.0763435581,- 0.7698091993,-0.8171081332\H,0.0876166158,-1.192718666,-1.8264213185\C ,0.0763966826,0.7699020135,-0.8169995072\H,0.087706996,1.1929529804,-1 .826253051\H,-1.1986146333,2.3893601269,-0.0841545876\H,-1.1987689236, -2.3892830264,-0.0844733202\C,-1.1414398891,0.7775760463,1.4070184273\ H,-0.2571545768,1.175428855,1.9181831331\H,-2.0124591858,1.1666240653, 1.9426399907\C,-1.1414874746,-0.7777012089,1.4069143758\H,-0.25722534, -1.17567666,1.9180236734\H,-2.0125292912,-1.1667674443,1.9424860915\C, 1.3844991318,1.1505754583,-0.1414760874\C,1.3844279239,-1.150668462,-0 .1416542969\O,2.080342627,-0.0000962291,0.2220864638\O,1.8200540515,-2 .2417227873,0.0909885875\O,1.8202128432,2.241566886,0.091297758\\Versi on=ES64L-G09RevD.01\State=1-A\HF=-612.7557855\RMSD=5.339e-09\RMSF=1.91 9e-05\Dipole=-1.777751,0.0001027,-0.5886863\Quadrupole=-2.3118746,-3.4 192892,5.7311639,0.0000645,-1.6934439,-0.0005568\PG=C01 [X(C10H10O3)]\ \@ IT'S WHAT A FELLER THINKS HE KNOWS THAT HURTS HIM... ------ KIN HUBBARD Job cpu time: 0 days 0 hours 14 minutes 22.8 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 20 13:04:52 2014.