Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/87585/Gau-837.inp" -scrdir="/home/scan-user-1/run/87585/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 838. 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 6-Feb-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6470920.cx1b/rwf --------------------------------------------------------------------- # opt=tight rhf/6-31g(d) geom=connectivity int=ultrafine scf=conver=9 --------------------------------------------------------------------- 1/7=10,18=20,19=15,38=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=1,16=1,25=1,30=1,71=1,75=-5,116=1/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=1,16=1,25=1,30=1,71=1,75=-5,116=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/7=10,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.40172 -0.76182 -0.51559 C -1.30324 -1.3573 0.29707 C -1.3035 1.35708 0.29668 C -2.40187 0.76115 -0.5158 H -2.35265 -1.14493 -1.56947 H -3.37621 -1.12991 -0.08777 H -2.35308 1.14387 -1.56983 H -3.37636 1.12922 -0.08794 H -1.15336 2.44407 0.19133 H -1.15315 -2.44436 0.19177 C -0.84607 0.69866 1.43595 H -0.34878 1.25455 2.24529 C -0.84585 -0.69859 1.43623 H -0.34839 -1.25428 2.24562 O 2.15496 0.00036 0.2183 C 1.4672 -1.13945 -0.24325 O 1.94995 -2.21927 0.05799 C 1.46664 1.13977 -0.24336 O 1.94863 2.21988 0.05805 C 0.27747 -0.7044 -1.0262 H -0.14187 -1.34931 -1.80257 C 0.27721 0.70402 -1.02641 H -0.14213 1.34859 -1.80307 Add virtual bond connecting atoms C20 and C2 Dist= 4.09D+00. Add virtual bond connecting atoms H21 and H5 Dist= 4.22D+00. Add virtual bond connecting atoms C22 and C3 Dist= 4.09D+00. Add virtual bond connecting atoms H23 and H7 Dist= 4.22D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4905 estimate D2E/DX2 ! ! R2 R(1,4) 1.523 estimate D2E/DX2 ! ! R3 R(1,5) 1.1224 estimate D2E/DX2 ! ! R4 R(1,6) 1.1261 estimate D2E/DX2 ! ! R5 R(2,10) 1.1024 estimate D2E/DX2 ! ! R6 R(2,13) 1.3931 estimate D2E/DX2 ! ! R7 R(2,20) 2.1624 estimate D2E/DX2 ! ! R8 R(3,4) 1.4905 estimate D2E/DX2 ! ! R9 R(3,9) 1.1024 estimate D2E/DX2 ! ! R10 R(3,11) 1.3931 estimate D2E/DX2 ! ! R11 R(3,22) 2.1623 estimate D2E/DX2 ! ! R12 R(4,7) 1.1224 estimate D2E/DX2 ! ! R13 R(4,8) 1.1261 estimate D2E/DX2 ! ! R14 R(5,21) 2.2324 estimate D2E/DX2 ! ! R15 R(7,23) 2.2326 estimate D2E/DX2 ! ! R16 R(11,12) 1.1006 estimate D2E/DX2 ! ! R17 R(11,13) 1.3973 estimate D2E/DX2 ! ! R18 R(13,14) 1.1006 estimate D2E/DX2 ! ! R19 R(15,16) 1.409 estimate D2E/DX2 ! ! R20 R(15,18) 1.409 estimate D2E/DX2 ! ! R21 R(16,17) 1.2206 estimate D2E/DX2 ! ! R22 R(16,20) 1.4892 estimate D2E/DX2 ! ! R23 R(18,19) 1.2206 estimate D2E/DX2 ! ! R24 R(18,22) 1.4892 estimate D2E/DX2 ! ! R25 R(20,21) 1.0929 estimate D2E/DX2 ! ! R26 R(20,22) 1.4084 estimate D2E/DX2 ! ! R27 R(22,23) 1.0929 estimate D2E/DX2 ! ! A1 A(2,1,4) 113.5564 estimate D2E/DX2 ! ! A2 A(2,1,5) 110.0806 estimate D2E/DX2 ! ! A3 A(2,1,6) 107.459 estimate D2E/DX2 ! ! A4 A(4,1,5) 109.9498 estimate D2E/DX2 ! ! A5 A(4,1,6) 109.0766 estimate D2E/DX2 ! ! A6 A(5,1,6) 106.4379 estimate D2E/DX2 ! ! A7 A(1,2,10) 116.2441 estimate D2E/DX2 ! ! A8 A(1,2,13) 119.9266 estimate D2E/DX2 ! ! A9 A(1,2,20) 94.8451 estimate D2E/DX2 ! ! A10 A(10,2,13) 119.9771 estimate D2E/DX2 ! ! A11 A(10,2,20) 98.0336 estimate D2E/DX2 ! ! A12 A(13,2,20) 96.7552 estimate D2E/DX2 ! ! A13 A(4,3,9) 116.2641 estimate D2E/DX2 ! ! A14 A(4,3,11) 119.9196 estimate D2E/DX2 ! ! A15 A(4,3,22) 94.8421 estimate D2E/DX2 ! ! A16 A(9,3,11) 119.9655 estimate D2E/DX2 ! ! A17 A(9,3,22) 98.0339 estimate D2E/DX2 ! ! A18 A(11,3,22) 96.7546 estimate D2E/DX2 ! ! A19 A(1,4,3) 113.5571 estimate D2E/DX2 ! ! A20 A(1,4,7) 109.9439 estimate D2E/DX2 ! ! A21 A(1,4,8) 109.0796 estimate D2E/DX2 ! ! A22 A(3,4,7) 110.0917 estimate D2E/DX2 ! ! A23 A(3,4,8) 107.4514 estimate D2E/DX2 ! ! A24 A(7,4,8) 106.4364 estimate D2E/DX2 ! ! A25 A(1,5,21) 99.9381 estimate D2E/DX2 ! ! A26 A(4,7,23) 99.9282 estimate D2E/DX2 ! ! A27 A(3,11,12) 120.7319 estimate D2E/DX2 ! ! A28 A(3,11,13) 118.2194 estimate D2E/DX2 ! ! A29 A(12,11,13) 120.3218 estimate D2E/DX2 ! ! A30 A(2,13,11) 118.204 estimate D2E/DX2 ! ! A31 A(2,13,14) 120.7306 estimate D2E/DX2 ! ! A32 A(11,13,14) 120.3385 estimate D2E/DX2 ! ! A33 A(16,15,18) 107.9631 estimate D2E/DX2 ! ! A34 A(15,16,17) 116.2167 estimate D2E/DX2 ! ! A35 A(15,16,20) 109.0178 estimate D2E/DX2 ! ! A36 A(17,16,20) 134.7633 estimate D2E/DX2 ! ! A37 A(15,18,19) 116.2188 estimate D2E/DX2 ! ! A38 A(15,18,22) 109.0166 estimate D2E/DX2 ! ! A39 A(19,18,22) 134.7625 estimate D2E/DX2 ! ! A40 A(2,20,16) 100.0242 estimate D2E/DX2 ! ! A41 A(2,20,21) 88.6286 estimate D2E/DX2 ! ! A42 A(2,20,22) 107.5711 estimate D2E/DX2 ! ! A43 A(16,20,21) 120.5051 estimate D2E/DX2 ! ! A44 A(16,20,22) 106.9994 estimate D2E/DX2 ! ! A45 A(21,20,22) 126.1492 estimate D2E/DX2 ! ! A46 A(5,21,20) 104.5824 estimate D2E/DX2 ! ! A47 A(3,22,18) 100.0062 estimate D2E/DX2 ! ! A48 A(3,22,20) 107.5812 estimate D2E/DX2 ! ! A49 A(3,22,23) 88.637 estimate D2E/DX2 ! ! A50 A(18,22,20) 107.0004 estimate D2E/DX2 ! ! A51 A(18,22,23) 120.4994 estimate D2E/DX2 ! ! A52 A(20,22,23) 126.1523 estimate D2E/DX2 ! ! A53 A(7,23,22) 104.5751 estimate D2E/DX2 ! ! D1 D(4,1,2,10) -169.8664 estimate D2E/DX2 ! ! D2 D(4,1,2,13) 32.2249 estimate D2E/DX2 ! ! D3 D(4,1,2,20) -68.4367 estimate D2E/DX2 ! ! D4 D(5,1,2,10) -46.1085 estimate D2E/DX2 ! ! D5 D(5,1,2,13) 155.9827 estimate D2E/DX2 ! ! D6 D(5,1,2,20) 55.3212 estimate D2E/DX2 ! ! D7 D(6,1,2,10) 69.4109 estimate D2E/DX2 ! ! D8 D(6,1,2,13) -88.4979 estimate D2E/DX2 ! ! D9 D(6,1,2,20) 170.8406 estimate D2E/DX2 ! ! D10 D(2,1,4,3) 0.0007 estimate D2E/DX2 ! ! D11 D(2,1,4,7) 123.8404 estimate D2E/DX2 ! ! D12 D(2,1,4,8) -119.7998 estimate D2E/DX2 ! ! D13 D(5,1,4,3) -123.8284 estimate D2E/DX2 ! ! D14 D(5,1,4,7) 0.0113 estimate D2E/DX2 ! ! D15 D(5,1,4,8) 116.3711 estimate D2E/DX2 ! ! D16 D(6,1,4,3) 119.8084 estimate D2E/DX2 ! ! D17 D(6,1,4,7) -116.3519 estimate D2E/DX2 ! ! D18 D(6,1,4,8) 0.0079 estimate D2E/DX2 ! ! D19 D(2,1,5,21) -33.8024 estimate D2E/DX2 ! ! D20 D(4,1,5,21) 92.0271 estimate D2E/DX2 ! ! D21 D(6,1,5,21) -149.9643 estimate D2E/DX2 ! ! D22 D(1,2,13,11) -33.6869 estimate D2E/DX2 ! ! D23 D(1,2,13,14) 156.0486 estimate D2E/DX2 ! ! D24 D(10,2,13,11) 169.2308 estimate D2E/DX2 ! ! D25 D(10,2,13,14) -1.0337 estimate D2E/DX2 ! ! D26 D(20,2,13,11) 65.8872 estimate D2E/DX2 ! ! D27 D(20,2,13,14) -104.3772 estimate D2E/DX2 ! ! D28 D(1,2,20,16) 174.9634 estimate D2E/DX2 ! ! D29 D(1,2,20,21) -64.2795 estimate D2E/DX2 ! ! D30 D(1,2,20,22) 63.4081 estimate D2E/DX2 ! ! D31 D(10,2,20,16) -67.6402 estimate D2E/DX2 ! ! D32 D(10,2,20,21) 53.1169 estimate D2E/DX2 ! ! D33 D(10,2,20,22) -179.1955 estimate D2E/DX2 ! ! D34 D(13,2,20,16) 54.018 estimate D2E/DX2 ! ! D35 D(13,2,20,21) 174.7751 estimate D2E/DX2 ! ! D36 D(13,2,20,22) -57.5372 estimate D2E/DX2 ! ! D37 D(9,3,4,1) 169.8661 estimate D2E/DX2 ! ! D38 D(9,3,4,7) 46.1069 estimate D2E/DX2 ! ! D39 D(9,3,4,8) -69.4122 estimate D2E/DX2 ! ! D40 D(11,3,4,1) -32.2237 estimate D2E/DX2 ! ! D41 D(11,3,4,7) -155.9828 estimate D2E/DX2 ! ! D42 D(11,3,4,8) 88.498 estimate D2E/DX2 ! ! D43 D(22,3,4,1) 68.4339 estimate D2E/DX2 ! ! D44 D(22,3,4,7) -55.3253 estimate D2E/DX2 ! ! D45 D(22,3,4,8) -170.8444 estimate D2E/DX2 ! ! D46 D(4,3,11,12) -156.0449 estimate D2E/DX2 ! ! D47 D(4,3,11,13) 33.6919 estimate D2E/DX2 ! ! D48 D(9,3,11,12) 1.046 estimate D2E/DX2 ! ! D49 D(9,3,11,13) -169.2172 estimate D2E/DX2 ! ! D50 D(22,3,11,12) 104.3865 estimate D2E/DX2 ! ! D51 D(22,3,11,13) -65.8768 estimate D2E/DX2 ! ! D52 D(4,3,22,18) -174.9679 estimate D2E/DX2 ! ! D53 D(4,3,22,20) -63.4157 estimate D2E/DX2 ! ! D54 D(4,3,22,23) 64.2805 estimate D2E/DX2 ! ! D55 D(9,3,22,18) 67.6157 estimate D2E/DX2 ! ! D56 D(9,3,22,20) 179.1679 estimate D2E/DX2 ! ! D57 D(9,3,22,23) -53.1358 estimate D2E/DX2 ! ! D58 D(11,3,22,18) -54.0304 estimate D2E/DX2 ! ! D59 D(11,3,22,20) 57.5218 estimate D2E/DX2 ! ! D60 D(11,3,22,23) -174.782 estimate D2E/DX2 ! ! D61 D(1,4,7,23) -92.0299 estimate D2E/DX2 ! ! D62 D(3,4,7,23) 33.8042 estimate D2E/DX2 ! ! D63 D(8,4,7,23) 149.9619 estimate D2E/DX2 ! ! D64 D(1,5,21,20) -20.1266 estimate D2E/DX2 ! ! D65 D(4,7,23,22) 20.1254 estimate D2E/DX2 ! ! D66 D(3,11,13,2) -0.0045 estimate D2E/DX2 ! ! D67 D(3,11,13,14) 170.2995 estimate D2E/DX2 ! ! D68 D(12,11,13,2) -170.3092 estimate D2E/DX2 ! ! D69 D(12,11,13,14) -0.0051 estimate D2E/DX2 ! ! D70 D(18,15,16,17) 179.0221 estimate D2E/DX2 ! ! D71 D(18,15,16,20) -0.5136 estimate D2E/DX2 ! ! D72 D(16,15,18,19) -179.0398 estimate D2E/DX2 ! ! D73 D(16,15,18,22) 0.5067 estimate D2E/DX2 ! ! D74 D(15,16,20,2) -111.6774 estimate D2E/DX2 ! ! D75 D(15,16,20,21) 153.9678 estimate D2E/DX2 ! ! D76 D(15,16,20,22) 0.3231 estimate D2E/DX2 ! ! D77 D(17,16,20,2) 68.9092 estimate D2E/DX2 ! ! D78 D(17,16,20,21) -25.4457 estimate D2E/DX2 ! ! D79 D(17,16,20,22) -179.0903 estimate D2E/DX2 ! ! D80 D(15,18,22,3) 111.7004 estimate D2E/DX2 ! ! D81 D(15,18,22,20) -0.3043 estimate D2E/DX2 ! ! D82 D(15,18,22,23) -153.947 estimate D2E/DX2 ! ! D83 D(19,18,22,3) -68.8726 estimate D2E/DX2 ! ! D84 D(19,18,22,20) 179.1227 estimate D2E/DX2 ! ! D85 D(19,18,22,23) 25.48 estimate D2E/DX2 ! ! D86 D(2,20,21,5) 38.7879 estimate D2E/DX2 ! ! D87 D(16,20,21,5) 139.6229 estimate D2E/DX2 ! ! D88 D(22,20,21,5) -72.0964 estimate D2E/DX2 ! ! D89 D(2,20,22,3) 0.0045 estimate D2E/DX2 ! ! D90 D(2,20,22,18) 106.7113 estimate D2E/DX2 ! ! D91 D(2,20,22,23) -101.5673 estimate D2E/DX2 ! ! D92 D(16,20,22,3) -106.7179 estimate D2E/DX2 ! ! D93 D(16,20,22,18) -0.0111 estimate D2E/DX2 ! ! D94 D(16,20,22,23) 151.7103 estimate D2E/DX2 ! ! D95 D(21,20,22,3) 101.5556 estimate D2E/DX2 ! ! D96 D(21,20,22,18) -151.7376 estimate D2E/DX2 ! ! D97 D(21,20,22,23) -0.0163 estimate D2E/DX2 ! ! D98 D(3,22,23,7) -38.7882 estimate D2E/DX2 ! ! D99 D(18,22,23,7) -139.6067 estimate D2E/DX2 ! ! D100 D(20,22,23,7) 72.1162 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.401721 -0.761821 -0.515590 2 6 0 -1.303236 -1.357297 0.297070 3 6 0 -1.303504 1.357076 0.296681 4 6 0 -2.401870 0.761153 -0.515795 5 1 0 -2.352650 -1.144926 -1.569472 6 1 0 -3.376205 -1.129910 -0.087766 7 1 0 -2.353080 1.143874 -1.569826 8 1 0 -3.376355 1.129224 -0.087942 9 1 0 -1.153358 2.444068 0.191329 10 1 0 -1.153152 -2.444357 0.191767 11 6 0 -0.846074 0.698658 1.435947 12 1 0 -0.348783 1.254552 2.245291 13 6 0 -0.845850 -0.698592 1.436227 14 1 0 -0.348389 -1.254284 2.245618 15 8 0 2.154958 0.000360 0.218301 16 6 0 1.467202 -1.139452 -0.243254 17 8 0 1.949951 -2.219268 0.057991 18 6 0 1.466641 1.139773 -0.243357 19 8 0 1.948634 2.219883 0.058047 20 6 0 0.277472 -0.704402 -1.026198 21 1 0 -0.141871 -1.349309 -1.802573 22 6 0 0.277212 0.704018 -1.026409 23 1 0 -0.142133 1.348585 -1.803067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490529 0.000000 3 C 2.521029 2.714373 0.000000 4 C 1.522974 2.521027 1.490520 0.000000 5 H 1.122428 2.151825 3.292909 2.178485 0.000000 6 H 1.126118 2.120614 3.260213 2.169944 1.800928 7 H 2.178406 3.292921 2.151956 1.122425 2.288800 8 H 2.169987 3.260191 2.120510 1.126124 2.900804 9 H 3.512246 3.805788 1.102359 2.211563 4.173679 10 H 2.211381 1.102413 3.805851 3.512155 2.495852 11 C 2.891632 2.394366 1.393084 2.496739 3.834204 12 H 3.987829 3.395335 2.172345 3.475947 4.932078 13 C 2.496862 1.393116 2.394532 2.891789 3.391738 14 H 3.476055 2.172368 3.395556 3.988004 4.310909 15 O 4.677910 3.715985 3.715882 4.677861 4.982604 16 C 3.896837 2.831030 3.768421 4.319293 4.043532 17 O 4.624954 3.373926 4.840680 5.305703 4.723899 18 C 4.319073 3.768241 2.830647 3.896531 4.643858 19 O 5.305206 4.840249 3.373097 4.624292 5.698403 20 C 2.728020 2.162394 2.915336 3.096326 2.721534 21 H 2.666156 2.399444 3.616736 3.349245 2.232410 22 C 3.096175 2.915207 2.162340 2.727906 3.260320 23 H 3.349201 3.616702 2.399541 2.666188 3.340441 6 7 8 9 10 6 H 0.000000 7 H 2.900583 0.000000 8 H 2.259134 1.800913 0.000000 9 H 4.218087 2.496298 2.597792 0.000000 10 H 2.597667 4.173540 4.217979 4.888425 0.000000 11 C 3.473748 3.391748 2.984953 2.165630 3.394234 12 H 4.504897 4.310983 3.824379 2.506202 4.306495 13 C 2.985178 3.834420 3.473825 3.394207 2.165828 14 H 3.824633 4.932298 4.505018 4.306493 2.506436 15 O 5.653756 4.982713 5.653631 4.113076 4.113507 16 C 4.845912 4.644128 5.350800 4.460696 2.959438 17 O 5.438371 5.698823 6.293110 5.603125 3.114131 18 C 5.350591 4.043489 4.845501 2.958806 4.460789 19 O 6.292558 4.723612 5.437496 3.112937 5.603043 20 C 3.796191 3.260592 4.194396 3.666403 2.560775 21 H 3.667372 3.340595 4.420970 4.403233 2.489822 22 C 4.194258 2.721619 3.796060 2.560701 3.666355 23 H 4.420907 2.232621 3.667419 2.490035 4.403173 11 12 13 14 15 11 C 0.000000 12 H 1.100615 0.000000 13 C 1.397250 2.171735 0.000000 14 H 2.171921 2.508836 1.100625 0.000000 15 O 3.313076 3.456936 3.313114 3.457006 0.000000 16 C 3.398472 3.901527 2.892270 3.082862 1.408976 17 O 4.269755 4.704879 3.468212 3.316515 2.234832 18 C 2.891936 3.082581 3.398265 3.901389 1.408961 19 O 3.467438 3.315724 4.269194 4.704425 2.234845 20 C 3.048457 3.864238 2.706552 3.376219 2.360174 21 H 3.895906 4.817479 3.377698 4.054569 3.343794 22 C 2.706473 3.376237 3.048468 3.864257 2.360163 23 H 3.377743 4.054719 3.896046 4.817605 3.343691 16 17 18 19 20 16 C 0.000000 17 O 1.220573 0.000000 18 C 2.279225 3.406986 0.000000 19 O 3.407006 4.439151 1.220573 0.000000 20 C 1.489204 2.503492 2.329795 3.538335 0.000000 21 H 2.250474 2.931595 3.348730 4.535554 1.092937 22 C 2.329762 3.538302 1.489226 2.503506 1.408420 23 H 3.348627 4.535408 2.250434 2.931589 2.234804 21 22 23 21 H 0.000000 22 C 2.234774 0.000000 23 H 2.697894 1.092938 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 -2.401721 -0.761821 -0.515590 2 6 0 -1.303236 -1.357297 0.297070 3 6 0 -1.303504 1.357076 0.296681 4 6 0 -2.401870 0.761153 -0.515795 5 1 0 -2.352650 -1.144926 -1.569472 6 1 0 -3.376205 -1.129910 -0.087766 7 1 0 -2.353080 1.143874 -1.569826 8 1 0 -3.376355 1.129224 -0.087942 9 1 0 -1.153358 2.444068 0.191329 10 1 0 -1.153152 -2.444357 0.191767 11 6 0 -0.846074 0.698658 1.435947 12 1 0 -0.348783 1.254552 2.245291 13 6 0 -0.845850 -0.698592 1.436227 14 1 0 -0.348389 -1.254284 2.245618 15 8 0 2.154958 0.000360 0.218301 16 6 0 1.467202 -1.139452 -0.243254 17 8 0 1.949951 -2.219268 0.057991 18 6 0 1.466641 1.139773 -0.243357 19 8 0 1.948634 2.219883 0.058047 20 6 0 0.277472 -0.704402 -1.026198 21 1 0 -0.141871 -1.349309 -1.802573 22 6 0 0.277212 0.704018 -1.026409 23 1 0 -0.142133 1.348585 -1.803067 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578057 0.8581305 0.6509797 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 817.5180510688 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.82D-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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RHF) = -608.977034802 A.U. after 18 cycles NFock= 18 Conv=0.28D-09 -V/T= 2.0029 ********************************************************************** 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 -- -20.62383 -20.55907 -20.55907 -11.39944 -11.39942 Alpha occ. eigenvalues -- -11.29439 -11.29436 -11.28786 -11.28674 -11.27055 Alpha occ. eigenvalues -- -11.26994 -11.26093 -11.25976 -1.47484 -1.39038 Alpha occ. eigenvalues -- -1.34056 -1.18592 -1.10289 -1.05103 -1.04994 Alpha occ. eigenvalues -- -0.92969 -0.87049 -0.85142 -0.82188 -0.79181 Alpha occ. eigenvalues -- -0.72600 -0.68930 -0.68714 -0.67284 -0.64910 Alpha occ. eigenvalues -- -0.64766 -0.62217 -0.61698 -0.61069 -0.60118 Alpha occ. eigenvalues -- -0.58422 -0.57726 -0.54283 -0.52460 -0.51751 Alpha occ. eigenvalues -- -0.50793 -0.48847 -0.47184 -0.45398 -0.43529 Alpha occ. eigenvalues -- -0.35077 -0.32985 Alpha virt. eigenvalues -- 0.07446 0.08022 0.17182 0.18244 0.21838 Alpha virt. eigenvalues -- 0.23294 0.24142 0.24801 0.28209 0.28382 Alpha virt. eigenvalues -- 0.30232 0.30698 0.31907 0.32709 0.34324 Alpha virt. eigenvalues -- 0.36452 0.38223 0.38530 0.39334 0.43454 Alpha virt. eigenvalues -- 0.44675 0.46217 0.48259 0.48927 0.56385 Alpha virt. eigenvalues -- 0.59776 0.64197 0.64456 0.64925 0.66437 Alpha virt. eigenvalues -- 0.69291 0.70538 0.74563 0.76004 0.76112 Alpha virt. eigenvalues -- 0.77043 0.78785 0.79720 0.81582 0.83829 Alpha virt. eigenvalues -- 0.86804 0.87623 0.89610 0.91131 0.92514 Alpha virt. eigenvalues -- 0.95097 0.95819 0.99287 0.99718 1.01433 Alpha virt. eigenvalues -- 1.02099 1.04072 1.06397 1.06401 1.06994 Alpha virt. eigenvalues -- 1.07485 1.07926 1.09453 1.09915 1.11285 Alpha virt. eigenvalues -- 1.11806 1.12942 1.14017 1.15542 1.17799 Alpha virt. eigenvalues -- 1.19005 1.19925 1.23843 1.27102 1.27682 Alpha virt. eigenvalues -- 1.28781 1.33318 1.34509 1.34537 1.34980 Alpha virt. eigenvalues -- 1.39289 1.41644 1.44119 1.44823 1.49169 Alpha virt. eigenvalues -- 1.50333 1.60074 1.61286 1.61406 1.64750 Alpha virt. eigenvalues -- 1.67430 1.68982 1.69525 1.71998 1.76278 Alpha virt. eigenvalues -- 1.77833 1.81335 1.82137 1.91024 1.91137 Alpha virt. eigenvalues -- 1.95567 2.00824 2.01923 2.03701 2.05548 Alpha virt. eigenvalues -- 2.05923 2.08854 2.09284 2.11362 2.11504 Alpha virt. eigenvalues -- 2.13121 2.14775 2.15210 2.17426 2.21129 Alpha virt. eigenvalues -- 2.23985 2.25222 2.28829 2.29782 2.34227 Alpha virt. eigenvalues -- 2.35211 2.36191 2.37445 2.38927 2.42906 Alpha virt. eigenvalues -- 2.44245 2.46077 2.53098 2.53394 2.58367 Alpha virt. eigenvalues -- 2.58632 2.60185 2.61947 2.65279 2.66642 Alpha virt. eigenvalues -- 2.70806 2.71608 2.74717 2.75001 2.77241 Alpha virt. eigenvalues -- 2.85557 2.90596 2.93290 2.95673 2.97900 Alpha virt. eigenvalues -- 2.99448 3.00911 3.01953 3.02109 3.04212 Alpha virt. eigenvalues -- 3.05566 3.11918 3.15149 3.22871 3.27759 Alpha virt. eigenvalues -- 3.35701 3.38906 3.47058 3.50045 3.58407 Alpha virt. eigenvalues -- 4.45992 4.50865 4.54383 4.61133 4.65926 Alpha virt. eigenvalues -- 4.78364 4.83376 4.84980 4.94540 4.96193 Alpha virt. eigenvalues -- 4.98803 5.19502 5.36578 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.137094 0.341453 -0.039820 0.292788 0.402875 0.405205 2 C 0.341453 5.119961 -0.030769 -0.039825 -0.046980 -0.042211 3 C -0.039820 -0.030769 5.119963 0.341455 0.002998 0.002885 4 C 0.292788 -0.039825 0.341455 5.137082 -0.039259 -0.039016 5 H 0.402875 -0.046980 0.002998 -0.039259 0.537834 -0.026240 6 H 0.405205 -0.042211 0.002885 -0.039016 -0.026240 0.508086 7 H -0.039267 0.003000 -0.046964 0.402872 -0.007602 0.002939 8 H -0.039012 0.002884 -0.042228 0.405208 0.002939 -0.008738 9 H 0.003140 0.000380 0.388659 -0.033988 -0.000119 -0.000047 10 H -0.034019 0.388663 0.000380 0.003142 -0.001475 -0.001489 11 C -0.003006 -0.063047 0.515314 -0.061609 -0.000217 0.000827 12 H -0.000039 0.002709 -0.032680 0.002481 0.000006 0.000000 13 C -0.061594 0.515315 -0.063028 -0.003000 0.004519 -0.003935 14 H 0.002480 -0.032684 0.002706 -0.000039 -0.000057 -0.000090 15 O -0.000024 -0.000958 -0.000957 -0.000024 -0.000001 0.000000 16 C 0.001261 -0.018210 0.002041 0.000009 0.000189 -0.000025 17 O 0.000060 -0.002039 0.000024 0.000000 0.000002 -0.000001 18 C 0.000010 0.002041 -0.018222 0.001262 -0.000014 0.000002 19 O 0.000000 0.000024 -0.002046 0.000061 0.000000 0.000000 20 C -0.041069 0.146493 -0.042304 -0.006377 -0.008358 0.002961 21 H -0.003828 -0.014306 0.001257 -0.000050 0.003063 0.000004 22 C -0.006379 -0.042309 0.146512 -0.041085 0.002397 -0.000040 23 H -0.000050 0.001257 -0.014305 -0.003829 -0.000325 0.000019 7 8 9 10 11 12 1 C -0.039267 -0.039012 0.003140 -0.034019 -0.003006 -0.000039 2 C 0.003000 0.002884 0.000380 0.388663 -0.063047 0.002709 3 C -0.046964 -0.042228 0.388659 0.000380 0.515314 -0.032680 4 C 0.402872 0.405208 -0.033988 0.003142 -0.061609 0.002481 5 H -0.007602 0.002939 -0.000119 -0.001475 -0.000217 0.000006 6 H 0.002939 -0.008738 -0.000047 -0.001489 0.000827 0.000000 7 H 0.537825 -0.026241 -0.001472 -0.000119 0.004520 -0.000057 8 H -0.026241 0.508119 -0.001489 -0.000047 -0.003939 -0.000090 9 H -0.001472 -0.001489 0.445555 0.000005 -0.027012 -0.002256 10 H -0.000119 -0.000047 0.000005 0.445623 0.003335 -0.000064 11 C 0.004520 -0.003939 -0.027012 0.003335 4.985392 0.389892 12 H -0.000057 -0.000090 -0.002256 -0.000064 0.389892 0.434128 13 C -0.000217 0.000827 0.003334 -0.027001 0.551952 -0.030354 14 H 0.000006 0.000000 -0.000064 -0.002254 -0.030336 -0.001843 15 O -0.000001 0.000000 0.000059 0.000059 0.002301 -0.000197 16 C -0.000014 0.000002 -0.000067 -0.000426 0.000678 0.000003 17 O 0.000000 0.000000 0.000000 0.002123 0.000200 0.000001 18 C 0.000189 -0.000025 -0.000427 -0.000067 -0.013280 0.000733 19 O 0.000002 -0.000001 0.002131 0.000000 -0.002152 0.000357 20 C 0.002396 -0.000040 0.001201 -0.016331 -0.046117 -0.000081 21 H -0.000324 0.000019 -0.000031 -0.000249 0.000505 0.000004 22 C -0.008359 0.002963 -0.016335 0.001201 -0.015141 0.000853 23 H 0.003061 0.000004 -0.000247 -0.000031 0.000511 -0.000041 13 14 15 16 17 18 1 C -0.061594 0.002480 -0.000024 0.001261 0.000060 0.000010 2 C 0.515315 -0.032684 -0.000958 -0.018210 -0.002039 0.002041 3 C -0.063028 0.002706 -0.000957 0.002041 0.000024 -0.018222 4 C -0.003000 -0.000039 -0.000024 0.000009 0.000000 0.001262 5 H 0.004519 -0.000057 -0.000001 0.000189 0.000002 -0.000014 6 H -0.003935 -0.000090 0.000000 -0.000025 -0.000001 0.000002 7 H -0.000217 0.000006 -0.000001 -0.000014 0.000000 0.000189 8 H 0.000827 0.000000 0.000000 0.000002 0.000000 -0.000025 9 H 0.003334 -0.000064 0.000059 -0.000067 0.000000 -0.000427 10 H -0.027001 -0.002254 0.000059 -0.000426 0.002123 -0.000067 11 C 0.551952 -0.030336 0.002301 0.000678 0.000200 -0.013280 12 H -0.030354 -0.001843 -0.000197 0.000003 0.000001 0.000733 13 C 4.985312 0.389888 0.002302 -0.013275 -0.002148 0.000677 14 H 0.389888 0.434103 -0.000197 0.000733 0.000356 0.000003 15 O 0.002302 -0.000197 8.472650 0.239977 -0.074169 0.239980 16 C -0.013275 0.000733 0.239977 4.066603 0.613047 -0.030266 17 O -0.002148 0.000356 -0.074169 0.613047 8.091272 0.000369 18 C 0.000677 0.000003 0.239980 -0.030266 0.000369 4.066639 19 O 0.000200 0.000001 -0.074161 0.000369 -0.000032 0.613018 20 C -0.015131 0.000853 -0.089792 0.357390 -0.060896 -0.043214 21 H 0.000512 -0.000041 0.001575 -0.014710 0.000699 0.001217 22 C -0.046113 -0.000081 -0.089804 -0.043207 0.002689 0.357384 23 H 0.000505 0.000004 0.001575 0.001217 -0.000014 -0.014714 19 20 21 22 23 1 C 0.000000 -0.041069 -0.003828 -0.006379 -0.000050 2 C 0.000024 0.146493 -0.014306 -0.042309 0.001257 3 C -0.002046 -0.042304 0.001257 0.146512 -0.014305 4 C 0.000061 -0.006377 -0.000050 -0.041085 -0.003829 5 H 0.000000 -0.008358 0.003063 0.002397 -0.000325 6 H 0.000000 0.002961 0.000004 -0.000040 0.000019 7 H 0.000002 0.002396 -0.000324 -0.008359 0.003061 8 H -0.000001 -0.000040 0.000019 0.002963 0.000004 9 H 0.002131 0.001201 -0.000031 -0.016335 -0.000247 10 H 0.000000 -0.016331 -0.000249 0.001201 -0.000031 11 C -0.002152 -0.046117 0.000505 -0.015141 0.000511 12 H 0.000357 -0.000081 0.000004 0.000853 -0.000041 13 C 0.000200 -0.015131 0.000512 -0.046113 0.000505 14 H 0.000001 0.000853 -0.000041 -0.000081 0.000004 15 O -0.074161 -0.089792 0.001575 -0.089804 0.001575 16 C 0.000369 0.357390 -0.014710 -0.043207 0.001217 17 O -0.000032 -0.060896 0.000699 0.002689 -0.000014 18 C 0.613018 -0.043214 0.001217 0.357384 -0.014714 19 O 8.091329 0.002690 -0.000014 -0.060904 0.000699 20 C 0.002690 5.493854 0.374047 0.364310 -0.017169 21 H -0.000014 0.374047 0.408934 -0.017177 -0.000725 22 C -0.060904 0.364310 -0.017177 5.493897 0.374047 23 H 0.000699 -0.017169 -0.000725 0.374047 0.408924 Mulliken charges: 1 1 C -0.318257 2 C -0.190842 3 C -0.190871 4 C -0.318256 5 H 0.173823 6 H 0.198902 7 H 0.173827 8 H 0.198886 9 H 0.239089 10 H 0.239041 11 C -0.189570 12 H 0.236535 13 C -0.189548 14 H 0.236553 15 O -0.630195 16 C 0.836682 17 O -0.571544 18 C 0.836705 19 O -0.571572 20 C -0.359317 21 H 0.259621 22 C -0.359320 23 H 0.259627 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.054467 2 C 0.048199 3 C 0.048218 4 C 0.054458 11 C 0.046965 13 C 0.047004 15 O -0.630195 16 C 0.836682 17 O -0.571544 18 C 0.836705 19 O -0.571572 20 C -0.099696 22 C -0.099692 Electronic spatial extent (au): = 1904.9855 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.4468 Y= -0.0016 Z= -1.9447 Tot= 7.6966 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.9779 YY= -84.8526 ZZ= -70.1968 XY= 0.0027 XZ= -0.7979 YZ= -0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.6355 YY= -4.5101 ZZ= 10.1457 XY= 0.0027 XZ= -0.7979 YZ= -0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -22.6028 YYY= -0.0170 ZZZ= 1.6471 XYY= -34.2871 XXY= 0.0143 XXZ= -10.1886 XZZ= 8.7945 YZZ= 0.0011 YYZ= -2.5814 XYZ= -0.0025 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1315.5314 YYYY= -860.1786 ZZZZ= -359.2611 XXXY= 0.0545 XXXZ= -8.3281 YYYX= -0.0057 YYYZ= 0.0015 ZZZX= 18.5217 ZZZY= -0.0045 XXYY= -409.5255 XXZZ= -284.5125 YYZZ= -180.1138 XXYZ= -0.0020 YYXZ= -0.7117 ZZXY= -0.0030 N-N= 8.175180510688D+02 E-N=-3.060350883787D+03 KE= 6.072284610440D+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 -0.030246201 -0.023375549 -0.018952218 2 6 0.025125536 -0.015282892 -0.002032062 3 6 0.025138253 0.015213378 -0.002052393 4 6 -0.030285768 0.023386955 -0.018968726 5 1 -0.004170515 0.005430408 0.024294178 6 1 0.021870849 0.005968196 -0.010803002 7 1 -0.004152224 -0.005405975 0.024301110 8 1 0.021862164 -0.005981006 -0.010810967 9 1 -0.004172463 -0.018113207 0.006221942 10 1 -0.004150416 0.018145578 0.006246404 11 6 -0.002826356 -0.005330792 0.020472002 12 1 -0.005930191 -0.009354808 -0.015530508 13 6 -0.002882421 0.005313181 0.020361587 14 1 -0.005938859 0.009376665 -0.015526461 15 8 -0.063879559 -0.000016683 -0.031952002 16 6 0.068453655 -0.038700577 0.032147282 17 8 -0.046144704 0.059334694 -0.028781210 18 6 0.068409652 0.038725002 0.032161949 19 8 -0.046088199 -0.059362671 -0.028803533 20 6 -0.002010079 -0.005159122 -0.000560833 21 1 0.012007818 0.010422505 0.009554168 22 6 -0.001980965 0.005186662 -0.000551116 23 1 0.011990993 -0.010419940 0.009564409 ------------------------------------------------------------------- Cartesian Forces: Max 0.068453655 RMS 0.025125597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.077846290 RMS 0.011312502 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00731 0.00999 0.01023 0.01262 0.01470 Eigenvalues --- 0.02019 0.02172 0.02203 0.02316 0.02720 Eigenvalues --- 0.02901 0.03202 0.03235 0.03458 0.03729 Eigenvalues --- 0.03988 0.04371 0.04538 0.04959 0.05234 Eigenvalues --- 0.05632 0.05695 0.06152 0.06774 0.06821 Eigenvalues --- 0.07104 0.07571 0.07612 0.08987 0.09188 Eigenvalues --- 0.10123 0.10908 0.11320 0.14193 0.15670 Eigenvalues --- 0.15810 0.17230 0.19663 0.24999 0.24999 Eigenvalues --- 0.25098 0.26144 0.29222 0.29398 0.30030 Eigenvalues --- 0.30951 0.30951 0.31581 0.32611 0.32992 Eigenvalues --- 0.33152 0.33417 0.33423 0.33613 0.33614 Eigenvalues --- 0.35001 0.38515 0.41280 0.42961 0.43305 Eigenvalues --- 0.46579 0.95130 0.95130 RFO step: Lambda=-4.55312689D-02 EMin= 7.30608489D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.938 Iteration 1 RMS(Cart)= 0.03155942 RMS(Int)= 0.00080296 Iteration 2 RMS(Cart)= 0.00096688 RMS(Int)= 0.00025584 Iteration 3 RMS(Cart)= 0.00000123 RMS(Int)= 0.00025583 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025583 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81669 0.00896 0.00000 0.02920 0.02916 2.84585 R2 2.87800 0.00759 0.00000 0.03542 0.03550 2.91350 R3 2.12108 -0.02389 0.00000 -0.06285 -0.06289 2.05819 R4 2.12805 -0.02498 0.00000 -0.06600 -0.06600 2.06206 R5 2.08326 -0.01905 0.00000 -0.04707 -0.04707 2.03619 R6 2.63261 0.00146 0.00000 -0.00025 -0.00028 2.63233 R7 4.08633 -0.00084 0.00000 0.00052 0.00055 4.08689 R8 2.81667 0.00896 0.00000 0.02920 0.02916 2.84584 R9 2.08316 -0.01902 0.00000 -0.04699 -0.04699 2.03617 R10 2.63255 0.00150 0.00000 -0.00018 -0.00020 2.63234 R11 4.08623 -0.00084 0.00000 0.00051 0.00055 4.08678 R12 2.12108 -0.02389 0.00000 -0.06285 -0.06289 2.05819 R13 2.12807 -0.02498 0.00000 -0.06600 -0.06600 2.06207 R14 4.21864 0.00347 0.00000 0.02863 0.02864 4.24729 R15 4.21904 0.00347 0.00000 0.02861 0.02862 4.24766 R16 2.07986 -0.01882 0.00000 -0.04626 -0.04626 2.03360 R17 2.64042 -0.01391 0.00000 -0.03203 -0.03208 2.60834 R18 2.07988 -0.01884 0.00000 -0.04629 -0.04629 2.03359 R19 2.66258 -0.03299 0.00000 -0.06343 -0.06314 2.59944 R20 2.66255 -0.03298 0.00000 -0.06342 -0.06313 2.59942 R21 2.30655 -0.07785 0.00000 -0.07325 -0.07325 2.23330 R22 2.81419 -0.01596 0.00000 -0.03934 -0.03944 2.77475 R23 2.30655 -0.07784 0.00000 -0.07325 -0.07325 2.23330 R24 2.81423 -0.01596 0.00000 -0.03935 -0.03945 2.77478 R25 2.06535 -0.01652 0.00000 -0.04151 -0.04148 2.02387 R26 2.66153 -0.01012 0.00000 -0.02359 -0.02398 2.63755 R27 2.06535 -0.01651 0.00000 -0.04150 -0.04148 2.02387 A1 1.98193 -0.00405 0.00000 -0.01659 -0.01664 1.96529 A2 1.92127 0.00107 0.00000 0.00332 0.00334 1.92460 A3 1.87551 0.00028 0.00000 -0.00075 -0.00065 1.87486 A4 1.91899 0.00197 0.00000 0.01137 0.01148 1.93047 A5 1.90375 0.00244 0.00000 0.01425 0.01420 1.91794 A6 1.85769 -0.00161 0.00000 -0.01156 -0.01164 1.84606 A7 2.02884 -0.00162 0.00000 -0.00096 -0.00110 2.02774 A8 2.09311 0.00120 0.00000 -0.00219 -0.00241 2.09070 A9 1.65536 -0.00251 0.00000 -0.00489 -0.00496 1.65040 A10 2.09399 -0.00075 0.00000 -0.01202 -0.01249 2.08151 A11 1.71101 0.00094 0.00000 0.00776 0.00796 1.71897 A12 1.68870 0.00445 0.00000 0.03549 0.03546 1.72415 A13 2.02919 -0.00164 0.00000 -0.00111 -0.00125 2.02794 A14 2.09299 0.00121 0.00000 -0.00211 -0.00234 2.09065 A15 1.65531 -0.00251 0.00000 -0.00485 -0.00492 1.65039 A16 2.09379 -0.00074 0.00000 -0.01196 -0.01243 2.08137 A17 1.71101 0.00094 0.00000 0.00776 0.00796 1.71898 A18 1.68869 0.00445 0.00000 0.03550 0.03547 1.72416 A19 1.98195 -0.00406 0.00000 -0.01664 -0.01670 1.96525 A20 1.91888 0.00199 0.00000 0.01144 0.01155 1.93043 A21 1.90380 0.00244 0.00000 0.01422 0.01416 1.91796 A22 1.92146 0.00107 0.00000 0.00326 0.00328 1.92474 A23 1.87538 0.00029 0.00000 -0.00066 -0.00057 1.87481 A24 1.85767 -0.00161 0.00000 -0.01156 -0.01163 1.84603 A25 1.74425 0.00184 0.00000 0.00529 0.00517 1.74942 A26 1.74408 0.00184 0.00000 0.00532 0.00520 1.74928 A27 2.10717 -0.00131 0.00000 -0.00524 -0.00532 2.10185 A28 2.06332 0.00135 0.00000 0.00104 0.00075 2.06407 A29 2.10001 -0.00055 0.00000 -0.00068 -0.00082 2.09919 A30 2.06305 0.00139 0.00000 0.00120 0.00090 2.06395 A31 2.10715 -0.00130 0.00000 -0.00521 -0.00529 2.10186 A32 2.10030 -0.00059 0.00000 -0.00087 -0.00100 2.09930 A33 1.88431 0.01768 0.00000 0.04947 0.04956 1.93387 A34 2.02836 0.02742 0.00000 0.08942 0.08938 2.11774 A35 1.90272 -0.00770 0.00000 -0.02899 -0.02945 1.87327 A36 2.35206 -0.01970 0.00000 -0.06016 -0.06016 2.29190 A37 2.02840 0.02742 0.00000 0.08940 0.08935 2.11776 A38 1.90270 -0.00770 0.00000 -0.02897 -0.02944 1.87326 A39 2.35205 -0.01970 0.00000 -0.06016 -0.06015 2.29189 A40 1.74575 0.00050 0.00000 0.00662 0.00684 1.75259 A41 1.54686 0.00007 0.00000 0.00969 0.00976 1.55662 A42 1.87747 0.00058 0.00000 -0.00046 -0.00060 1.87687 A43 2.10321 -0.00206 0.00000 -0.01595 -0.01580 2.08741 A44 1.86749 -0.00115 0.00000 0.00399 0.00366 1.87115 A45 2.20172 0.00259 0.00000 0.00312 0.00311 2.20482 A46 1.82531 0.00068 0.00000 -0.00175 -0.00180 1.82351 A47 1.74544 0.00051 0.00000 0.00669 0.00692 1.75235 A48 1.87765 0.00057 0.00000 -0.00051 -0.00064 1.87700 A49 1.54701 0.00007 0.00000 0.00968 0.00975 1.55676 A50 1.86751 -0.00116 0.00000 0.00398 0.00364 1.87115 A51 2.10311 -0.00206 0.00000 -0.01592 -0.01577 2.08734 A52 2.20177 0.00259 0.00000 0.00310 0.00308 2.20485 A53 1.82518 0.00069 0.00000 -0.00172 -0.00177 1.82341 D1 -2.96473 -0.00114 0.00000 -0.01342 -0.01358 -2.97831 D2 0.56243 0.00224 0.00000 0.03079 0.03067 0.59310 D3 -1.19445 -0.00169 0.00000 -0.00737 -0.00737 -1.20181 D4 -0.80475 -0.00068 0.00000 -0.00806 -0.00815 -0.81290 D5 2.72241 0.00270 0.00000 0.03615 0.03610 2.75851 D6 0.96554 -0.00123 0.00000 -0.00201 -0.00193 0.96360 D7 1.21145 -0.00188 0.00000 -0.02045 -0.02057 1.19088 D8 -1.54458 0.00151 0.00000 0.02376 0.02368 -1.52090 D9 2.98173 -0.00242 0.00000 -0.01440 -0.01435 2.96738 D10 0.00001 0.00000 0.00000 0.00002 0.00002 0.00004 D11 2.16142 -0.00004 0.00000 0.00095 0.00090 2.16232 D12 -2.09090 0.00056 0.00000 0.00169 0.00180 -2.08911 D13 -2.16121 0.00003 0.00000 -0.00097 -0.00092 -2.16214 D14 0.00020 0.00000 0.00000 -0.00004 -0.00004 0.00015 D15 2.03106 0.00059 0.00000 0.00070 0.00085 2.03191 D16 2.09105 -0.00056 0.00000 -0.00170 -0.00180 2.08925 D17 -2.03072 -0.00059 0.00000 -0.00077 -0.00092 -2.03164 D18 0.00014 0.00000 0.00000 -0.00003 -0.00003 0.00011 D19 -0.58996 -0.00062 0.00000 -0.00644 -0.00643 -0.59639 D20 1.60618 -0.00364 0.00000 -0.01721 -0.01719 1.58899 D21 -2.61737 -0.00061 0.00000 -0.00086 -0.00094 -2.61831 D22 -0.58795 -0.00404 0.00000 -0.03783 -0.03793 -0.62588 D23 2.72356 -0.00061 0.00000 -0.00537 -0.00531 2.71825 D24 2.95363 -0.00036 0.00000 0.00549 0.00507 2.95871 D25 -0.01804 0.00307 0.00000 0.03796 0.03770 0.01965 D26 1.14995 -0.00405 0.00000 -0.02262 -0.02283 1.12712 D27 -1.82173 -0.00061 0.00000 0.00984 0.00979 -1.81193 D28 3.05369 0.00434 0.00000 0.02693 0.02670 3.08038 D29 -1.12189 0.00230 0.00000 0.01305 0.01309 -1.10880 D30 1.10668 0.00522 0.00000 0.01998 0.02005 1.12673 D31 -1.18054 0.00233 0.00000 0.02626 0.02588 -1.15466 D32 0.92707 0.00028 0.00000 0.01238 0.01227 0.93934 D33 -3.12755 0.00321 0.00000 0.01932 0.01924 -3.10832 D34 0.94279 0.00284 0.00000 0.02406 0.02389 0.96668 D35 3.05040 0.00079 0.00000 0.01018 0.01028 3.06069 D36 -1.00421 0.00371 0.00000 0.01711 0.01725 -0.98697 D37 2.96472 0.00114 0.00000 0.01340 0.01356 2.97829 D38 0.80472 0.00068 0.00000 0.00805 0.00814 0.81285 D39 -1.21147 0.00187 0.00000 0.02042 0.02054 -1.19094 D40 -0.56241 -0.00225 0.00000 -0.03085 -0.03073 -0.59313 D41 -2.72241 -0.00271 0.00000 -0.03621 -0.03615 -2.75857 D42 1.54458 -0.00152 0.00000 -0.02384 -0.02376 1.52083 D43 1.19440 0.00169 0.00000 0.00736 0.00736 1.20175 D44 -0.96561 0.00123 0.00000 0.00200 0.00193 -0.96368 D45 -2.98180 0.00242 0.00000 0.01437 0.01433 -2.96747 D46 -2.72350 0.00062 0.00000 0.00539 0.00533 -2.71816 D47 0.58803 0.00404 0.00000 0.03782 0.03792 0.62596 D48 0.01826 -0.00308 0.00000 -0.03801 -0.03775 -0.01950 D49 -2.95340 0.00035 0.00000 -0.00558 -0.00516 -2.95856 D50 1.82189 0.00061 0.00000 -0.00989 -0.00984 1.81205 D51 -1.14977 0.00404 0.00000 0.02255 0.02275 -1.12701 D52 -3.05377 -0.00435 0.00000 -0.02692 -0.02669 -3.08046 D53 -1.10681 -0.00523 0.00000 -0.01998 -0.02005 -1.12686 D54 1.12191 -0.00230 0.00000 -0.01308 -0.01312 1.10879 D55 1.18012 -0.00232 0.00000 -0.02611 -0.02573 1.15439 D56 3.12707 -0.00320 0.00000 -0.01917 -0.01909 3.10798 D57 -0.92740 -0.00027 0.00000 -0.01227 -0.01216 -0.93955 D58 -0.94301 -0.00283 0.00000 -0.02397 -0.02381 -0.96681 D59 1.00394 -0.00371 0.00000 -0.01703 -0.01716 0.98678 D60 -3.05052 -0.00078 0.00000 -0.01013 -0.01023 -3.06075 D61 -1.60622 0.00365 0.00000 0.01729 0.01727 -1.58895 D62 0.58999 0.00062 0.00000 0.00646 0.00644 0.59644 D63 2.61733 0.00061 0.00000 0.00095 0.00102 2.61835 D64 -0.35127 0.00030 0.00000 0.01567 0.01576 -0.33552 D65 0.35125 -0.00031 0.00000 -0.01574 -0.01583 0.33543 D66 -0.00008 0.00000 0.00000 0.00004 0.00004 -0.00004 D67 2.97229 -0.00349 0.00000 -0.03274 -0.03297 2.93932 D68 -2.97246 0.00349 0.00000 0.03279 0.03303 -2.93943 D69 -0.00009 0.00000 0.00000 0.00002 0.00002 -0.00007 D70 3.12453 -0.00156 0.00000 -0.02249 -0.02113 3.10339 D71 -0.00896 -0.00307 0.00000 -0.05037 -0.05153 -0.06050 D72 -3.12483 0.00156 0.00000 0.02254 0.02118 -3.10365 D73 0.00884 0.00307 0.00000 0.05040 0.05156 0.06040 D74 -1.94914 0.00135 0.00000 0.02735 0.02712 -1.92202 D75 2.68724 0.00142 0.00000 0.01545 0.01516 2.70241 D76 0.00564 0.00182 0.00000 0.03076 0.03040 0.03604 D77 1.20269 -0.00089 0.00000 -0.00893 -0.00848 1.19421 D78 -0.44411 -0.00082 0.00000 -0.02084 -0.02043 -0.46454 D79 -3.12572 -0.00043 0.00000 -0.00553 -0.00519 -3.13091 D80 1.94954 -0.00136 0.00000 -0.02746 -0.02722 1.92232 D81 -0.00531 -0.00182 0.00000 -0.03084 -0.03049 -0.03580 D82 -2.68688 -0.00143 0.00000 -0.01551 -0.01522 -2.70210 D83 -1.20205 0.00088 0.00000 0.00878 0.00832 -1.19373 D84 3.12628 0.00042 0.00000 0.00539 0.00506 3.13134 D85 0.44471 0.00081 0.00000 0.02073 0.02032 0.46503 D86 0.67698 0.00003 0.00000 -0.00902 -0.00893 0.66804 D87 2.43688 0.00047 0.00000 0.00304 0.00321 2.44009 D88 -1.25832 -0.00141 0.00000 -0.01671 -0.01658 -1.27490 D89 0.00008 0.00000 0.00000 -0.00002 -0.00002 0.00006 D90 1.86246 0.00032 0.00000 0.00901 0.00907 1.87154 D91 -1.77268 -0.00179 0.00000 -0.01390 -0.01393 -1.78661 D92 -1.86258 -0.00031 0.00000 -0.00898 -0.00904 -1.87162 D93 -0.00019 0.00000 0.00000 0.00005 0.00005 -0.00015 D94 2.64784 -0.00210 0.00000 -0.02286 -0.02295 2.62489 D95 1.77248 0.00179 0.00000 0.01393 0.01395 1.78643 D96 -2.64832 0.00210 0.00000 0.02295 0.02304 -2.62528 D97 -0.00028 0.00000 0.00000 0.00004 0.00004 -0.00024 D98 -0.67698 -0.00003 0.00000 0.00906 0.00898 -0.66800 D99 -2.43660 -0.00048 0.00000 -0.00309 -0.00326 -2.43985 D100 1.25866 0.00141 0.00000 0.01669 0.01656 1.27523 Item Value Threshold Converged? Maximum Force 0.077846 0.000015 NO RMS Force 0.011313 0.000010 NO Maximum Displacement 0.136374 0.000060 NO RMS Displacement 0.031369 0.000040 NO Predicted change in Energy=-2.558311D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.393989 -0.771219 -0.525267 2 6 0 -1.283093 -1.349781 0.310846 3 6 0 -1.283377 1.349521 0.310483 4 6 0 -2.394177 0.770540 -0.525458 5 1 0 -2.339114 -1.154683 -1.543199 6 1 0 -3.336148 -1.142524 -0.118850 7 1 0 -2.339552 1.153722 -1.543509 8 1 0 -3.336380 1.141737 -0.119029 9 1 0 -1.131097 2.413031 0.228318 10 1 0 -1.130762 -2.413302 0.228798 11 6 0 -0.871399 0.690164 1.466296 12 1 0 -0.390012 1.232882 2.261148 13 6 0 -0.871215 -0.690108 1.466506 14 1 0 -0.389664 -1.232551 2.261437 15 8 0 2.105516 0.000323 0.193261 16 6 0 1.473973 -1.132140 -0.265937 17 8 0 1.886169 -2.210720 -0.014073 18 6 0 1.473475 1.132443 -0.266065 19 8 0 1.885037 2.211248 -0.014119 20 6 0 0.291598 -0.698029 -1.020613 21 1 0 -0.111511 -1.332651 -1.783349 22 6 0 0.291351 0.697703 -1.020805 23 1 0 -0.111788 1.332000 -1.783800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505958 0.000000 3 C 2.535641 2.699302 0.000000 4 C 1.541758 2.535679 1.505953 0.000000 5 H 1.089147 2.142598 3.289644 2.178373 0.000000 6 H 1.091195 2.107755 3.257067 2.170818 1.738676 7 H 2.178343 3.289721 2.142692 1.089146 2.308405 8 H 2.170836 3.257060 2.107718 1.091200 2.880337 9 H 3.507454 3.766785 1.077494 2.204842 4.162470 10 H 2.204721 1.077504 3.766803 3.507416 2.486807 11 C 2.901766 2.380322 1.392976 2.508466 3.822919 12 H 3.974475 3.357293 2.148673 3.463468 4.896174 13 C 2.508502 1.392969 2.380411 2.901866 3.380663 14 H 3.463505 2.148666 3.357386 3.974573 4.275707 15 O 4.621375 3.649559 3.649476 4.621366 4.909589 16 C 3.893411 2.825148 3.754182 4.318579 4.021385 17 O 4.544584 3.300154 4.777727 5.241258 4.615892 18 C 4.318379 3.754055 2.824848 3.893198 4.625781 19 O 5.240844 4.777403 3.299513 4.544093 5.613469 20 C 2.731868 2.162687 2.905998 3.100848 2.720712 21 H 2.666023 2.399697 3.598812 3.349069 2.247567 22 C 3.100700 2.905918 2.162630 2.731801 3.259382 23 H 3.349011 3.598811 2.399781 2.666076 3.347008 6 7 8 9 10 6 H 0.000000 7 H 2.880209 0.000000 8 H 2.284261 1.738664 0.000000 9 H 4.198184 2.487085 2.569068 0.000000 10 H 2.568942 4.162440 4.198099 4.826333 0.000000 11 C 3.456360 3.380722 2.965351 2.137359 3.351145 12 H 4.470644 4.275790 3.788751 2.464620 4.239554 13 C 2.965456 3.823076 3.456388 3.351137 2.137448 14 H 3.788884 4.896323 4.470682 4.239524 2.464756 15 O 5.569131 4.909717 5.569074 4.037084 4.037369 16 C 4.812381 4.626049 5.322743 4.427066 2.944620 17 O 5.331475 5.613854 6.206851 5.526457 3.033464 18 C 5.322558 4.021379 4.812111 2.944166 4.427104 19 O 6.206411 4.615684 5.330859 3.032583 5.526348 20 C 3.764478 3.259655 4.166511 3.641783 2.554662 21 H 3.633867 3.347198 4.392304 4.372241 2.501082 22 C 4.166379 2.720813 3.764412 2.554608 3.641739 23 H 4.392246 2.247766 3.633958 2.501247 4.372201 11 12 13 14 15 11 C 0.000000 12 H 1.076134 0.000000 13 C 1.380272 2.135627 0.000000 14 H 2.135685 2.465434 1.076128 0.000000 15 O 3.310365 3.467423 3.310405 3.467457 0.000000 16 C 3.438341 3.931148 2.949010 3.141790 1.375566 17 O 4.267411 4.713388 3.479590 3.363655 2.231549 18 C 2.948749 3.141572 3.438178 3.930999 1.375555 19 O 3.478975 3.363018 4.266972 4.712980 2.231548 20 C 3.076420 3.868199 2.745535 3.394361 2.291612 21 H 3.902486 4.797653 3.398760 4.055574 3.255613 22 C 2.745491 3.394391 3.076410 3.868175 2.291612 23 H 3.398836 4.055716 3.902581 4.797716 3.255544 16 17 18 19 20 16 C 0.000000 17 O 1.181810 0.000000 18 C 2.264583 3.377952 0.000000 19 O 3.377963 4.421969 1.181812 0.000000 20 C 1.468332 2.417440 2.305820 3.466406 0.000000 21 H 2.203748 2.809283 3.300155 4.435719 1.070984 22 C 2.305807 3.466392 1.468349 2.417452 1.395732 23 H 3.300081 4.435609 2.203725 2.809299 2.205944 21 22 23 21 H 0.000000 22 C 2.205925 0.000000 23 H 2.664651 1.070988 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 -2.370792 -0.771159 -0.569498 2 6 0 -1.279536 -1.349759 0.292065 3 6 0 -1.279771 1.349543 0.291763 4 6 0 -2.370952 0.770599 -0.569655 5 1 0 -2.292399 -1.154599 -1.585898 6 1 0 -3.322103 -1.142460 -0.184985 7 1 0 -2.292795 1.153806 -1.586160 8 1 0 -3.322296 1.141801 -0.185112 9 1 0 -1.125616 2.413053 0.213168 10 1 0 -1.125364 -2.413281 0.213534 11 6 0 -0.894639 0.690151 1.456777 12 1 0 -0.431753 1.232842 2.262561 13 6 0 -0.894481 -0.690121 1.456957 14 1 0 -0.431448 -1.232591 2.262796 15 8 0 2.110907 0.000296 0.252901 16 6 0 1.490134 -1.132146 -0.220805 17 8 0 1.896380 -2.210739 0.040496 18 6 0 1.489673 1.132437 -0.220888 19 8 0 1.895315 2.211230 0.040534 20 6 0 0.325532 -0.697998 -1.002610 21 1 0 -0.059842 -1.332596 -1.774478 22 6 0 0.325311 0.697733 -1.002773 23 1 0 -0.060068 1.332055 -1.774869 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2607729 0.8726616 0.6630870 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 824.2405044667 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.85D-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= 0.999967 -0.000010 0.008085 0.000012 Ang= -0.93 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RHF) = -609.001866119 A.U. after 16 cycles NFock= 16 Conv=0.61D-09 -V/T= 2.0014 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 -0.007720922 -0.004360787 -0.003606000 2 6 0.014264235 0.000866266 -0.006627015 3 6 0.014277752 -0.000893144 -0.006624542 4 6 -0.007738844 0.004364684 -0.003603343 5 1 -0.000901160 0.000340221 0.004051653 6 1 0.002868025 0.001777517 -0.000769932 7 1 -0.000889468 -0.000331283 0.004055323 8 1 0.002866862 -0.001783777 -0.000772808 9 1 -0.001713233 -0.000925495 0.002898018 10 1 -0.001699271 0.000932011 0.002912793 11 6 -0.005503973 -0.000166513 0.005192705 12 1 0.000945950 -0.000098091 -0.001871726 13 6 -0.005519664 0.000168042 0.005157141 14 1 0.000944477 0.000103248 -0.001862946 15 8 -0.010953180 -0.000004668 -0.002633776 16 6 0.016183373 0.001422352 0.008518391 17 8 -0.004087375 0.006215428 -0.004770174 18 6 0.016174142 -0.001419035 0.008526086 19 8 -0.004073664 -0.006218694 -0.004782032 20 6 -0.012480938 -0.003317062 0.000152017 21 1 0.003614025 0.001378812 -0.001852819 22 6 -0.012457981 0.003331199 0.000159001 23 1 0.003600830 -0.001381232 -0.001846016 ------------------------------------------------------------------- Cartesian Forces: Max 0.016183373 RMS 0.005662256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008114771 RMS 0.001840793 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.48D-02 DEPred=-2.56D-02 R= 9.71D-01 TightC=F SS= 1.41D+00 RLast= 3.58D-01 DXNew= 5.0454D-01 1.0726D+00 Trust test= 9.71D-01 RLast= 3.58D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00731 0.01027 0.01045 0.01281 0.01480 Eigenvalues --- 0.02061 0.02178 0.02221 0.02316 0.02741 Eigenvalues --- 0.02912 0.03245 0.03278 0.03511 0.03751 Eigenvalues --- 0.04034 0.04375 0.04548 0.04952 0.05213 Eigenvalues --- 0.05687 0.05740 0.06109 0.06680 0.06791 Eigenvalues --- 0.07011 0.07533 0.07664 0.08931 0.09094 Eigenvalues --- 0.10123 0.10669 0.11264 0.14104 0.15545 Eigenvalues --- 0.15727 0.17232 0.20271 0.24715 0.24990 Eigenvalues --- 0.25528 0.26046 0.29259 0.29428 0.29523 Eigenvalues --- 0.30804 0.30951 0.31564 0.32312 0.33011 Eigenvalues --- 0.33267 0.33420 0.33517 0.33614 0.34222 Eigenvalues --- 0.36772 0.38383 0.41202 0.42990 0.43015 Eigenvalues --- 0.46561 0.93507 0.95130 RFO step: Lambda=-3.54151561D-03 EMin= 7.31097467D-03 Quartic linear search produced a step of 0.14518. Iteration 1 RMS(Cart)= 0.01742531 RMS(Int)= 0.00053210 Iteration 2 RMS(Cart)= 0.00057588 RMS(Int)= 0.00020444 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00020444 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84585 0.00382 0.00423 0.01117 0.01529 2.86114 R2 2.91350 0.00246 0.00515 0.00813 0.01329 2.92680 R3 2.05819 -0.00368 -0.00913 -0.00410 -0.01323 2.04496 R4 2.06206 -0.00337 -0.00958 -0.00318 -0.01276 2.04930 R5 2.03619 -0.00138 -0.00683 0.00170 -0.00513 2.03106 R6 2.63233 0.00091 -0.00004 0.00251 0.00253 2.63486 R7 4.08689 -0.00312 0.00008 -0.05963 -0.05962 4.02726 R8 2.84584 0.00382 0.00423 0.01117 0.01529 2.86113 R9 2.03617 -0.00138 -0.00682 0.00171 -0.00511 2.03106 R10 2.63234 0.00092 -0.00003 0.00249 0.00253 2.63488 R11 4.08678 -0.00312 0.00008 -0.05962 -0.05962 4.02716 R12 2.05819 -0.00368 -0.00913 -0.00410 -0.01323 2.04496 R13 2.06207 -0.00337 -0.00958 -0.00319 -0.01277 2.04930 R14 4.24729 0.00098 0.00416 0.02525 0.02951 4.27680 R15 4.24766 0.00098 0.00416 0.02524 0.02949 4.27716 R16 2.03360 -0.00101 -0.00672 0.00287 -0.00385 2.02975 R17 2.60834 -0.00127 -0.00466 0.00146 -0.00305 2.60529 R18 2.03359 -0.00101 -0.00672 0.00288 -0.00384 2.02975 R19 2.59944 -0.00731 -0.00917 -0.01391 -0.02310 2.57634 R20 2.59942 -0.00731 -0.00916 -0.01390 -0.02309 2.57633 R21 2.23330 -0.00811 -0.01063 -0.00129 -0.01193 2.22137 R22 2.77475 0.00589 -0.00573 0.02669 0.02097 2.79572 R23 2.23330 -0.00811 -0.01063 -0.00129 -0.01193 2.22138 R24 2.77478 0.00589 -0.00573 0.02669 0.02097 2.79575 R25 2.02387 -0.00074 -0.00602 0.00268 -0.00333 2.02054 R26 2.63755 -0.00142 -0.00348 0.00017 -0.00344 2.63411 R27 2.02387 -0.00074 -0.00602 0.00268 -0.00333 2.02054 A1 1.96529 -0.00094 -0.00242 -0.00568 -0.00824 1.95705 A2 1.92460 -0.00013 0.00048 -0.00485 -0.00440 1.92021 A3 1.87486 0.00036 -0.00009 0.00160 0.00156 1.87643 A4 1.93047 0.00066 0.00167 0.00773 0.00963 1.94010 A5 1.91794 0.00016 0.00206 -0.00558 -0.00365 1.91430 A6 1.84606 -0.00006 -0.00169 0.00733 0.00563 1.85169 A7 2.02774 0.00027 -0.00016 0.00229 0.00158 2.02932 A8 2.09070 -0.00035 -0.00035 -0.01234 -0.01329 2.07741 A9 1.65040 -0.00028 -0.00072 0.01046 0.00982 1.66022 A10 2.08151 -0.00090 -0.00181 -0.01106 -0.01357 2.06794 A11 1.71897 0.00101 0.00116 0.01679 0.01802 1.73699 A12 1.72415 0.00155 0.00515 0.02182 0.02718 1.75133 A13 2.02794 0.00026 -0.00018 0.00218 0.00144 2.02938 A14 2.09065 -0.00035 -0.00034 -0.01233 -0.01326 2.07738 A15 1.65039 -0.00028 -0.00071 0.01050 0.00986 1.66025 A16 2.08137 -0.00089 -0.00180 -0.01098 -0.01348 2.06788 A17 1.71898 0.00101 0.00116 0.01679 0.01802 1.73699 A18 1.72416 0.00155 0.00515 0.02182 0.02718 1.75134 A19 1.96525 -0.00094 -0.00242 -0.00566 -0.00823 1.95702 A20 1.93043 0.00067 0.00168 0.00776 0.00966 1.94009 A21 1.91796 0.00016 0.00206 -0.00560 -0.00367 1.91429 A22 1.92474 -0.00014 0.00048 -0.00494 -0.00450 1.92025 A23 1.87481 0.00036 -0.00008 0.00165 0.00163 1.87644 A24 1.84603 -0.00006 -0.00169 0.00735 0.00565 1.85168 A25 1.74942 0.00020 0.00075 -0.00630 -0.00563 1.74380 A26 1.74928 0.00021 0.00076 -0.00627 -0.00559 1.74369 A27 2.10185 -0.00088 -0.00077 -0.00585 -0.00682 2.09503 A28 2.06407 0.00018 0.00011 -0.00368 -0.00390 2.06017 A29 2.09919 0.00039 -0.00012 0.00329 0.00289 2.10208 A30 2.06395 0.00019 0.00013 -0.00361 -0.00380 2.06015 A31 2.10186 -0.00087 -0.00077 -0.00584 -0.00681 2.09505 A32 2.09930 0.00038 -0.00015 0.00321 0.00278 2.10208 A33 1.93387 0.00183 0.00720 -0.00727 -0.00085 1.93302 A34 2.11774 0.00274 0.01298 -0.00106 0.01196 2.12970 A35 1.87327 0.00118 -0.00428 0.01111 0.00622 1.87949 A36 2.29190 -0.00392 -0.00873 -0.00925 -0.01794 2.27397 A37 2.11776 0.00274 0.01297 -0.00107 0.01195 2.12970 A38 1.87326 0.00118 -0.00427 0.01111 0.00623 1.87949 A39 2.29189 -0.00392 -0.00873 -0.00924 -0.01793 2.27397 A40 1.75259 0.00068 0.00099 0.00835 0.00940 1.76199 A41 1.55662 0.00063 0.00142 0.01983 0.02132 1.57794 A42 1.87687 0.00048 -0.00009 0.00293 0.00274 1.87961 A43 2.08741 0.00090 -0.00229 0.00272 0.00017 2.08758 A44 1.87115 -0.00215 0.00053 -0.00935 -0.00901 1.86214 A45 2.20482 0.00042 0.00045 -0.00945 -0.00918 2.19564 A46 1.82351 -0.00060 -0.00026 -0.01290 -0.01328 1.81023 A47 1.75235 0.00068 0.00100 0.00846 0.00953 1.76188 A48 1.87700 0.00048 -0.00009 0.00289 0.00269 1.87970 A49 1.55676 0.00064 0.00142 0.01979 0.02127 1.57803 A50 1.87115 -0.00215 0.00053 -0.00936 -0.00903 1.86213 A51 2.08734 0.00091 -0.00229 0.00276 0.00020 2.08755 A52 2.20485 0.00042 0.00045 -0.00948 -0.00922 2.19564 A53 1.82341 -0.00060 -0.00026 -0.01287 -0.01325 1.81016 D1 -2.97831 -0.00088 -0.00197 -0.01800 -0.02026 -2.99857 D2 0.59310 0.00174 0.00445 0.03609 0.04029 0.63338 D3 -1.20181 0.00017 -0.00107 0.00681 0.00559 -1.19622 D4 -0.81290 -0.00079 -0.00118 -0.01569 -0.01697 -0.82987 D5 2.75851 0.00182 0.00524 0.03840 0.04357 2.80208 D6 0.96360 0.00025 -0.00028 0.00912 0.00887 0.97247 D7 1.19088 -0.00074 -0.00299 -0.00862 -0.01172 1.17916 D8 -1.52090 0.00187 0.00344 0.04547 0.04883 -1.47208 D9 2.96738 0.00030 -0.00208 0.01619 0.01412 2.98150 D10 0.00004 0.00000 0.00000 0.00004 0.00005 0.00008 D11 2.16232 -0.00036 0.00013 -0.00471 -0.00462 2.15770 D12 -2.08911 0.00005 0.00026 0.00549 0.00580 -2.08330 D13 -2.16214 0.00036 -0.00013 0.00471 0.00462 -2.15751 D14 0.00015 0.00000 -0.00001 -0.00004 -0.00005 0.00011 D15 2.03191 0.00041 0.00012 0.01016 0.01038 2.04229 D16 2.08925 -0.00005 -0.00026 -0.00547 -0.00578 2.08347 D17 -2.03164 -0.00041 -0.00013 -0.01022 -0.01045 -2.04210 D18 0.00011 0.00000 0.00000 -0.00002 -0.00002 0.00009 D19 -0.59639 0.00019 -0.00093 -0.00224 -0.00315 -0.59954 D20 1.58899 -0.00064 -0.00250 -0.00749 -0.01005 1.57893 D21 -2.61831 -0.00013 -0.00014 -0.00574 -0.00589 -2.62419 D22 -0.62588 -0.00222 -0.00551 -0.03904 -0.04440 -0.67028 D23 2.71825 -0.00058 -0.00077 -0.00492 -0.00552 2.71274 D24 2.95871 0.00019 0.00074 0.01347 0.01378 2.97248 D25 0.01965 0.00183 0.00547 0.04759 0.05266 0.07232 D26 1.12712 -0.00170 -0.00331 -0.01660 -0.02004 1.10708 D27 -1.81193 -0.00006 0.00142 0.01752 0.01885 -1.79308 D28 3.08038 -0.00092 0.00388 -0.00447 -0.00069 3.07970 D29 -1.10880 0.00020 0.00190 0.00310 0.00509 -1.10372 D30 1.12673 0.00101 0.00291 0.00138 0.00440 1.13113 D31 -1.15466 -0.00053 0.00376 0.00287 0.00634 -1.14832 D32 0.93934 0.00058 0.00178 0.01045 0.01211 0.95145 D33 -3.10832 0.00139 0.00279 0.00872 0.01142 -3.09689 D34 0.96668 -0.00078 0.00347 0.00177 0.00520 0.97188 D35 3.06069 0.00033 0.00149 0.00934 0.01097 3.07165 D36 -0.98697 0.00114 0.00250 0.00762 0.01028 -0.97669 D37 2.97829 0.00088 0.00197 0.01796 0.02020 2.99849 D38 0.81285 0.00079 0.00118 0.01567 0.01694 0.82979 D39 -1.19094 0.00074 0.00298 0.00860 0.01169 -1.17925 D40 -0.59313 -0.00174 -0.00446 -0.03617 -0.04037 -0.63351 D41 -2.75857 -0.00182 -0.00525 -0.03846 -0.04364 -2.80221 D42 1.52083 -0.00188 -0.00345 -0.04553 -0.04889 1.47193 D43 1.20175 -0.00017 0.00107 -0.00687 -0.00564 1.19611 D44 -0.96368 -0.00025 0.00028 -0.00915 -0.00890 -0.97258 D45 -2.96747 -0.00030 0.00208 -0.01622 -0.01416 -2.98163 D46 -2.71816 0.00058 0.00077 0.00490 0.00550 -2.71266 D47 0.62596 0.00222 0.00551 0.03903 0.04439 0.67035 D48 -0.01950 -0.00183 -0.00548 -0.04768 -0.05277 -0.07226 D49 -2.95856 -0.00019 -0.00075 -0.01356 -0.01388 -2.97244 D50 1.81205 0.00005 -0.00143 -0.01759 -0.01893 1.79312 D51 -1.12701 0.00170 0.00330 0.01654 0.01996 -1.10705 D52 -3.08046 0.00092 -0.00388 0.00453 0.00074 -3.07971 D53 -1.12686 -0.00101 -0.00291 -0.00130 -0.00432 -1.13118 D54 1.10879 -0.00020 -0.00190 -0.00308 -0.00507 1.10372 D55 1.15439 0.00054 -0.00374 -0.00270 -0.00615 1.14824 D56 3.10798 -0.00138 -0.00277 -0.00853 -0.01121 3.09677 D57 -0.93955 -0.00057 -0.00177 -0.01031 -0.01196 -0.95151 D58 -0.96681 0.00079 -0.00346 -0.00168 -0.00510 -0.97191 D59 0.98678 -0.00114 -0.00249 -0.00751 -0.01016 0.97662 D60 -3.06075 -0.00033 -0.00149 -0.00929 -0.01091 -3.07166 D61 -1.58895 0.00064 0.00251 0.00754 0.01011 -1.57884 D62 0.59644 -0.00019 0.00094 0.00226 0.00318 0.59961 D63 2.61835 0.00014 0.00015 0.00579 0.00594 2.62430 D64 -0.33552 0.00064 0.00229 0.02666 0.02897 -0.30654 D65 0.33543 -0.00064 -0.00230 -0.02670 -0.02902 0.30641 D66 -0.00004 0.00000 0.00001 0.00003 0.00003 -0.00001 D67 2.93932 -0.00179 -0.00479 -0.03513 -0.04017 2.89914 D68 -2.93943 0.00179 0.00479 0.03520 0.04025 -2.89917 D69 -0.00007 0.00000 0.00000 0.00004 0.00005 -0.00002 D70 3.10339 -0.00167 -0.00307 -0.08757 -0.09094 3.01246 D71 -0.06050 -0.00166 -0.00748 -0.05472 -0.06226 -0.12276 D72 -3.10365 0.00168 0.00308 0.08792 0.09130 -3.01235 D73 0.06040 0.00166 0.00749 0.05476 0.06231 0.12272 D74 -1.92202 0.00081 0.00394 0.02893 0.03284 -1.88918 D75 2.70241 -0.00055 0.00220 0.00012 0.00216 2.70456 D76 0.03604 0.00091 0.00441 0.03252 0.03670 0.07274 D77 1.19421 0.00095 -0.00123 0.06649 0.06529 1.25950 D78 -0.46454 -0.00041 -0.00297 0.03768 0.03460 -0.42994 D79 -3.13091 0.00106 -0.00075 0.07008 0.06914 -3.06176 D80 1.92232 -0.00081 -0.00395 -0.02905 -0.03298 1.88934 D81 -0.03580 -0.00092 -0.00443 -0.03265 -0.03683 -0.07263 D82 -2.70210 0.00055 -0.00221 -0.00021 -0.00226 -2.70437 D83 -1.19373 -0.00096 0.00121 -0.06695 -0.06577 -1.25950 D84 3.13134 -0.00106 0.00073 -0.07055 -0.06963 3.06171 D85 0.46503 0.00040 0.00295 -0.03812 -0.03506 0.42998 D86 0.66804 0.00037 -0.00130 -0.00943 -0.01075 0.65729 D87 2.44009 0.00161 0.00047 0.01192 0.01252 2.45261 D88 -1.27490 -0.00086 -0.00241 -0.02613 -0.02828 -1.30318 D89 0.00006 0.00000 0.00000 -0.00003 -0.00004 0.00003 D90 1.87154 0.00005 0.00132 0.00676 0.00799 1.87953 D91 -1.78661 -0.00144 -0.00202 -0.02419 -0.02603 -1.81264 D92 -1.87162 -0.00005 -0.00131 -0.00672 -0.00794 -1.87956 D93 -0.00015 0.00000 0.00001 0.00008 0.00008 -0.00007 D94 2.62489 -0.00149 -0.00333 -0.03087 -0.03394 2.59095 D95 1.78643 0.00145 0.00203 0.02422 0.02607 1.81250 D96 -2.62528 0.00150 0.00334 0.03102 0.03410 -2.59119 D97 -0.00024 0.00000 0.00001 0.00007 0.00007 -0.00017 D98 -0.66800 -0.00037 0.00130 0.00945 0.01078 -0.65723 D99 -2.43985 -0.00161 -0.00047 -0.01201 -0.01262 -2.45247 D100 1.27523 0.00085 0.00240 0.02606 0.02820 1.30343 Item Value Threshold Converged? Maximum Force 0.008115 0.000015 NO RMS Force 0.001841 0.000010 NO Maximum Displacement 0.100359 0.000060 NO RMS Displacement 0.017549 0.000040 NO Predicted change in Energy=-2.552561D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.397549 -0.774761 -0.531042 2 6 0 -1.268939 -1.344890 0.301745 3 6 0 -1.269261 1.344598 0.301430 4 6 0 -2.397779 0.774032 -0.531176 5 1 0 -2.348147 -1.165457 -1.538989 6 1 0 -3.328802 -1.140087 -0.112329 7 1 0 -2.348600 1.164562 -1.539198 8 1 0 -3.329107 1.139148 -0.112443 9 1 0 -1.122304 2.407466 0.239075 10 1 0 -1.121784 -2.407741 0.239580 11 6 0 -0.895505 0.689353 1.474068 12 1 0 -0.410805 1.233690 2.263021 13 6 0 -0.895332 -0.689305 1.474232 14 1 0 -0.410481 -1.233332 2.263304 15 8 0 2.083002 0.000296 0.231504 16 6 0 1.481891 -1.121748 -0.256738 17 8 0 1.919415 -2.196138 -0.066848 18 6 0 1.481493 1.122055 -0.256886 19 8 0 1.918694 2.196620 -0.067226 20 6 0 0.281155 -0.697071 -1.009468 21 1 0 -0.104019 -1.322683 -1.786314 22 6 0 0.280927 0.696842 -1.009616 23 1 0 -0.104322 1.322158 -1.786666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514048 0.000000 3 C 2.541206 2.689488 0.000000 4 C 1.548793 2.541233 1.514045 0.000000 5 H 1.082147 2.141305 3.294164 2.186268 0.000000 6 H 1.084443 2.111027 3.253700 2.169352 1.731383 7 H 2.186263 3.294251 2.141331 1.082147 2.330019 8 H 2.169349 3.253658 2.111035 1.084444 2.882450 9 H 3.513673 3.755743 1.074789 2.210934 4.174923 10 H 2.210895 1.074789 3.755745 3.513674 2.492097 11 C 2.901764 2.377381 1.394316 2.506990 3.824788 12 H 3.973389 3.351429 2.144082 3.459319 4.895354 13 C 2.507006 1.394309 2.377404 2.901786 3.378889 14 H 3.459350 2.144087 3.351444 3.973410 4.268090 15 O 4.610588 3.612474 3.612437 4.610612 4.912098 16 C 3.904574 2.815806 3.736743 4.326793 4.039217 17 O 4.568585 3.320555 4.779131 5.260767 4.630507 18 C 4.326666 3.736679 2.815651 3.904498 4.641406 19 O 5.260625 4.779062 3.320377 4.568472 5.628106 20 C 2.722202 2.131136 2.879350 3.093476 2.722685 21 H 2.671368 2.391134 3.582018 3.351555 2.263184 22 C 3.093361 2.879309 2.131083 2.722192 3.265031 23 H 3.351500 3.582030 2.391178 2.671450 3.359215 6 7 8 9 10 6 H 0.000000 7 H 2.882387 0.000000 8 H 2.279235 1.731378 0.000000 9 H 4.192523 2.492161 2.569470 0.000000 10 H 2.569380 4.174982 4.192448 4.815207 0.000000 11 C 3.432847 3.378917 2.939686 2.128040 3.341729 12 H 4.448799 4.268103 3.764075 2.445474 4.226088 13 C 2.939754 3.824862 3.432789 3.341724 2.128066 14 H 3.764163 4.895429 4.448733 4.226063 2.445536 15 O 5.541328 4.912229 5.541318 4.008554 4.008660 16 C 4.812895 4.641613 5.317723 4.413956 2.946054 17 O 5.353606 5.628327 6.218778 5.526193 3.063913 18 C 5.317624 4.039275 4.812799 2.945847 4.413954 19 O 6.218670 4.630512 5.353476 3.063648 5.526189 20 C 3.746053 3.265257 4.148536 3.628595 2.540620 21 H 3.637966 3.359404 4.389038 4.364987 2.513452 22 C 4.148443 2.722799 3.746052 2.540575 3.628570 23 H 4.389000 2.263374 3.638098 2.513525 4.364979 11 12 13 14 15 11 C 0.000000 12 H 1.074097 0.000000 13 C 1.378659 2.134213 0.000000 14 H 2.134213 2.467022 1.074096 0.000000 15 O 3.300041 3.444908 3.300060 3.444925 0.000000 16 C 3.453663 3.934408 2.972281 3.153432 1.363340 17 O 4.315583 4.756252 3.545176 3.432931 2.222632 18 C 2.972130 3.153282 3.453562 3.934307 1.363335 19 O 3.545018 3.432762 4.315483 4.756154 2.222628 20 C 3.078092 3.862102 2.748262 3.387768 2.296297 21 H 3.912139 4.798570 3.414455 4.062180 3.256520 22 C 2.748224 3.387751 3.078066 3.862075 2.296307 23 H 3.414498 4.062232 3.912178 4.798596 3.256488 16 17 18 19 20 16 C 0.000000 17 O 1.175500 0.000000 18 C 2.243803 3.352356 0.000000 19 O 3.352353 4.392757 1.175502 0.000000 20 C 1.479432 2.412391 2.305734 3.455835 0.000000 21 H 2.212484 2.795312 3.290858 4.408188 1.069224 22 C 2.305733 3.455833 1.479448 2.412408 1.393912 23 H 3.290809 4.408139 2.212482 2.795308 2.197706 21 22 23 21 H 0.000000 22 C 2.197709 0.000000 23 H 2.644841 1.069226 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 -2.372919 -0.774477 -0.584316 2 6 0 -1.268457 -1.344781 0.280125 3 6 0 -1.268520 1.344707 0.280029 4 6 0 -2.373001 0.774317 -0.584324 5 1 0 -2.294961 -1.165094 -1.590487 6 1 0 -3.315716 -1.139748 -0.192237 7 1 0 -2.295191 1.164924 -1.590511 8 1 0 -3.315807 1.139487 -0.192167 9 1 0 -1.119754 2.407566 0.221961 10 1 0 -1.119695 -2.407641 0.222073 11 6 0 -0.928263 0.689331 1.462749 12 1 0 -0.466104 1.233556 2.265190 13 6 0 -0.928223 -0.689328 1.462801 14 1 0 -0.466016 -1.233466 2.265272 15 8 0 2.084252 0.000092 0.305178 16 6 0 1.497139 -1.121854 -0.200026 17 8 0 1.928997 -2.196302 0.002116 18 6 0 1.496954 1.121948 -0.199995 19 8 0 1.928694 2.196456 0.002090 20 6 0 0.318294 -0.697001 -0.986502 21 1 0 -0.044731 -1.322514 -1.774022 22 6 0 0.318200 0.696911 -0.986538 23 1 0 -0.044778 1.322327 -1.774158 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2695481 0.8669764 0.6624705 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 824.9404471686 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.89D-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= 0.999997 -0.000021 0.002254 0.000047 Ang= -0.26 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RHF) = -609.005175228 A.U. after 16 cycles NFock= 16 Conv=0.35D-09 -V/T= 2.0012 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 -0.001140549 0.000189694 0.001388544 2 6 0.010673865 0.002923117 -0.013804703 3 6 0.010676785 -0.002927983 -0.013801153 4 6 -0.001144021 -0.000191339 0.001388631 5 1 -0.000758677 -0.000311870 -0.000874857 6 1 -0.000938459 0.000152059 0.000683481 7 1 -0.000754865 0.000312583 -0.000874447 8 1 -0.000936992 -0.000152130 0.000684382 9 1 -0.001405349 0.001158372 0.001025131 10 1 -0.001400243 -0.001158649 0.001030060 11 6 -0.000527981 -0.007661118 0.006372908 12 1 0.000110305 0.000305145 0.000820249 13 6 -0.000530684 0.007664810 0.006369178 14 1 0.000108672 -0.000306233 0.000820843 15 8 -0.003799923 -0.000001663 0.001568745 16 6 0.002361809 0.003090470 -0.004910559 17 8 0.001069898 -0.005263155 0.001651475 18 6 0.002380826 -0.003092675 -0.004942738 19 8 0.001059637 0.005261838 0.001658356 20 6 -0.011815779 -0.012587277 0.010011021 21 1 0.004263200 -0.000127361 -0.003143882 22 6 -0.011808099 0.012594147 0.010018629 23 1 0.004256624 0.000129217 -0.003139293 ------------------------------------------------------------------- Cartesian Forces: Max 0.013804703 RMS 0.005191131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008455949 RMS 0.001651182 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -3.31D-03 DEPred=-2.55D-03 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 3.27D-01 DXNew= 8.4853D-01 9.8219D-01 Trust test= 1.30D+00 RLast= 3.27D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00734 0.00816 0.01049 0.01250 0.01487 Eigenvalues --- 0.01660 0.02187 0.02214 0.02331 0.02600 Eigenvalues --- 0.02776 0.02942 0.03283 0.03570 0.03618 Eigenvalues --- 0.03809 0.04210 0.04568 0.04932 0.05308 Eigenvalues --- 0.05583 0.05770 0.06092 0.06567 0.06698 Eigenvalues --- 0.06860 0.07433 0.07615 0.08998 0.09006 Eigenvalues --- 0.10234 0.10472 0.11145 0.13992 0.15378 Eigenvalues --- 0.15674 0.17219 0.20522 0.24999 0.25161 Eigenvalues --- 0.25878 0.25915 0.28678 0.29483 0.29796 Eigenvalues --- 0.30951 0.31198 0.31505 0.32022 0.33085 Eigenvalues --- 0.33337 0.33420 0.33539 0.33614 0.35465 Eigenvalues --- 0.37320 0.38752 0.41111 0.42964 0.44227 Eigenvalues --- 0.57577 0.95130 1.18063 RFO step: Lambda=-7.53558560D-03 EMin= 7.34273277D-03 Quartic linear search produced a step of 0.82016. Iteration 1 RMS(Cart)= 0.02993259 RMS(Int)= 0.00490258 Iteration 2 RMS(Cart)= 0.00714534 RMS(Int)= 0.00130059 Iteration 3 RMS(Cart)= 0.00000852 RMS(Int)= 0.00130057 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00130057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86114 0.00097 0.01254 0.01907 0.03109 2.89223 R2 2.92680 0.00026 0.01090 0.01076 0.02200 2.94880 R3 2.04496 0.00092 -0.01085 -0.01168 -0.02251 2.02245 R4 2.04930 0.00102 -0.01046 -0.01158 -0.02205 2.02725 R5 2.03106 0.00089 -0.00421 -0.00488 -0.00909 2.02196 R6 2.63486 0.00678 0.00208 0.02209 0.02453 2.65940 R7 4.02726 -0.00787 -0.04890 -0.19586 -0.24549 3.78178 R8 2.86113 0.00097 0.01254 0.01908 0.03110 2.89223 R9 2.03106 0.00089 -0.00419 -0.00486 -0.00906 2.02200 R10 2.63488 0.00678 0.00208 0.02209 0.02455 2.65942 R11 4.02716 -0.00787 -0.04889 -0.19584 -0.24545 3.78171 R12 2.04496 0.00092 -0.01085 -0.01168 -0.02251 2.02245 R13 2.04930 0.00102 -0.01047 -0.01159 -0.02206 2.02724 R14 4.27680 0.00014 0.02420 0.01788 0.04275 4.31955 R15 4.27716 0.00014 0.02419 0.01778 0.04264 4.31979 R16 2.02975 0.00081 -0.00316 -0.00423 -0.00739 2.02236 R17 2.60529 -0.00555 -0.00250 -0.02184 -0.02352 2.58177 R18 2.02975 0.00081 -0.00315 -0.00423 -0.00737 2.02237 R19 2.57634 0.00156 -0.01895 -0.02143 -0.04102 2.53532 R20 2.57633 0.00156 -0.01894 -0.02142 -0.04100 2.53533 R21 2.22137 0.00548 -0.00978 -0.00858 -0.01836 2.20301 R22 2.79572 -0.00013 0.01720 0.01227 0.02968 2.82540 R23 2.22138 0.00547 -0.00978 -0.00858 -0.01836 2.20301 R24 2.79575 -0.00014 0.01720 0.01224 0.02965 2.82540 R25 2.02054 0.00058 -0.00273 -0.00399 -0.00657 2.01398 R26 2.63411 0.00846 -0.00282 0.02677 0.02357 2.65768 R27 2.02054 0.00058 -0.00273 -0.00399 -0.00657 2.01397 A1 1.95705 -0.00006 -0.00676 -0.01344 -0.02132 1.93573 A2 1.92021 -0.00029 -0.00361 -0.00428 -0.00789 1.91232 A3 1.87643 0.00038 0.00128 0.00542 0.00701 1.88344 A4 1.94010 0.00040 0.00790 0.00782 0.01683 1.95693 A5 1.91430 -0.00039 -0.00299 -0.00138 -0.00487 1.90943 A6 1.85169 -0.00003 0.00462 0.00694 0.01150 1.86319 A7 2.02932 -0.00002 0.00130 -0.00685 -0.00908 2.02024 A8 2.07741 -0.00074 -0.01090 -0.02076 -0.03592 2.04149 A9 1.66022 0.00092 0.00805 0.02295 0.03161 1.69183 A10 2.06794 -0.00018 -0.01113 -0.01633 -0.03171 2.03622 A11 1.73699 0.00025 0.01478 0.02845 0.04344 1.78043 A12 1.75133 0.00076 0.02229 0.03843 0.06229 1.81363 A13 2.02938 -0.00002 0.00118 -0.00701 -0.00935 2.02003 A14 2.07738 -0.00074 -0.01088 -0.02074 -0.03589 2.04150 A15 1.66025 0.00092 0.00809 0.02298 0.03168 1.69193 A16 2.06788 -0.00018 -0.01106 -0.01623 -0.03155 2.03634 A17 1.73699 0.00025 0.01478 0.02844 0.04344 1.78044 A18 1.75134 0.00076 0.02229 0.03845 0.06231 1.81365 A19 1.95702 -0.00006 -0.00675 -0.01342 -0.02129 1.93573 A20 1.94009 0.00040 0.00793 0.00785 0.01688 1.95698 A21 1.91429 -0.00039 -0.00301 -0.00139 -0.00490 1.90939 A22 1.92025 -0.00029 -0.00369 -0.00437 -0.00805 1.91219 A23 1.87644 0.00038 0.00133 0.00545 0.00709 1.88353 A24 1.85168 -0.00003 0.00463 0.00695 0.01153 1.86321 A25 1.74380 -0.00086 -0.00461 -0.02146 -0.02629 1.71751 A26 1.74369 -0.00085 -0.00458 -0.02141 -0.02621 1.71749 A27 2.09503 0.00022 -0.00559 -0.00013 -0.00598 2.08906 A28 2.06017 -0.00004 -0.00320 -0.00972 -0.01467 2.04550 A29 2.10208 -0.00019 0.00237 0.00351 0.00536 2.10744 A30 2.06015 -0.00004 -0.00312 -0.00962 -0.01451 2.04564 A31 2.09505 0.00022 -0.00558 -0.00014 -0.00597 2.08909 A32 2.10208 -0.00019 0.00228 0.00342 0.00518 2.10726 A33 1.93302 0.00326 -0.00070 0.01422 0.00660 1.93962 A34 2.12970 0.00124 0.00981 0.02461 0.03553 2.16524 A35 1.87949 -0.00154 0.00510 -0.00670 -0.00588 1.87361 A36 2.27397 0.00031 -0.01471 -0.01738 -0.03095 2.24302 A37 2.12970 0.00124 0.00980 0.02461 0.03552 2.16522 A38 1.87949 -0.00153 0.00511 -0.00668 -0.00587 1.87362 A39 2.27397 0.00030 -0.01470 -0.01738 -0.03094 2.24303 A40 1.76199 0.00009 0.00771 0.01439 0.02295 1.78494 A41 1.57794 0.00164 0.01748 0.04487 0.06289 1.64082 A42 1.87961 -0.00039 0.00224 0.00607 0.00790 1.88751 A43 2.08758 -0.00025 0.00014 -0.01511 -0.01728 2.07030 A44 1.86214 -0.00019 -0.00739 -0.00900 -0.01816 1.84399 A45 2.19564 -0.00037 -0.00753 -0.01356 -0.02281 2.17283 A46 1.81023 -0.00127 -0.01089 -0.03264 -0.04380 1.76643 A47 1.76188 0.00010 0.00782 0.01461 0.02327 1.78515 A48 1.87970 -0.00039 0.00221 0.00599 0.00779 1.88748 A49 1.57803 0.00164 0.01745 0.04482 0.06280 1.64083 A50 1.86213 -0.00019 -0.00740 -0.00902 -0.01819 1.84394 A51 2.08755 -0.00025 0.00017 -0.01512 -0.01727 2.07028 A52 2.19564 -0.00037 -0.00756 -0.01357 -0.02285 2.17278 A53 1.81016 -0.00127 -0.01087 -0.03259 -0.04373 1.76643 D1 -2.99857 -0.00078 -0.01661 -0.02889 -0.04651 -3.04508 D2 0.63338 0.00124 0.03304 0.06773 0.09903 0.73242 D3 -1.19622 -0.00002 0.00458 0.01407 0.01765 -1.17857 D4 -0.82987 -0.00053 -0.01392 -0.03157 -0.04560 -0.87547 D5 2.80208 0.00149 0.03574 0.06505 0.09995 2.90203 D6 0.97247 0.00024 0.00728 0.01140 0.01857 0.99104 D7 1.17916 -0.00051 -0.00961 -0.02259 -0.03224 1.14691 D8 -1.47208 0.00151 0.04004 0.07402 0.11330 -1.35877 D9 2.98150 0.00026 0.01158 0.02037 0.03192 3.01342 D10 0.00008 0.00000 0.00004 0.00004 0.00007 0.00015 D11 2.15770 -0.00013 -0.00379 -0.00968 -0.01366 2.14404 D12 -2.08330 -0.00017 0.00476 0.00271 0.00776 -2.07554 D13 -2.15751 0.00013 0.00379 0.00967 0.01365 -2.14387 D14 0.00011 0.00000 -0.00004 -0.00004 -0.00008 0.00003 D15 2.04229 -0.00004 0.00851 0.01234 0.02134 2.06363 D16 2.08347 0.00017 -0.00474 -0.00268 -0.00772 2.07575 D17 -2.04210 0.00004 -0.00857 -0.01239 -0.02145 -2.06355 D18 0.00009 0.00000 -0.00002 -0.00001 -0.00003 0.00006 D19 -0.59954 0.00097 -0.00258 0.01452 0.01207 -0.58747 D20 1.57893 0.00096 -0.00825 -0.00032 -0.00920 1.56973 D21 -2.62419 0.00069 -0.00483 0.00649 0.00152 -2.62267 D22 -0.67028 -0.00134 -0.03642 -0.07341 -0.10850 -0.77878 D23 2.71274 -0.00130 -0.00452 -0.04483 -0.04791 2.66482 D24 2.97248 0.00068 0.01130 0.02273 0.03208 3.00456 D25 0.07232 0.00073 0.04319 0.05131 0.09266 0.16498 D26 1.10708 -0.00002 -0.01643 -0.02929 -0.04623 1.06085 D27 -1.79308 0.00002 0.01546 -0.00071 0.01435 -1.77873 D28 3.07970 -0.00050 -0.00056 0.00210 0.00069 3.08039 D29 -1.10372 -0.00037 0.00417 -0.00140 0.00300 -1.10071 D30 1.13113 -0.00020 0.00361 0.00394 0.00822 1.13935 D31 -1.14832 -0.00026 0.00520 0.00586 0.00940 -1.13893 D32 0.95145 -0.00013 0.00993 0.00236 0.01171 0.96316 D33 -3.09689 0.00005 0.00937 0.00770 0.01693 -3.07996 D34 0.97188 -0.00014 0.00426 0.00937 0.01321 0.98509 D35 3.07165 0.00000 0.00899 0.00587 0.01552 3.08717 D36 -0.97669 0.00017 0.00843 0.01121 0.02074 -0.95595 D37 2.99849 0.00078 0.01657 0.02885 0.04641 3.04490 D38 0.82979 0.00053 0.01389 0.03154 0.04552 0.87532 D39 -1.17925 0.00051 0.00958 0.02257 0.03218 -1.14708 D40 -0.63351 -0.00124 -0.03311 -0.06780 -0.09918 -0.73269 D41 -2.80221 -0.00149 -0.03579 -0.06511 -0.10006 -2.90227 D42 1.47193 -0.00151 -0.04010 -0.07408 -0.11341 1.35852 D43 1.19611 0.00002 -0.00463 -0.01410 -0.01772 1.17839 D44 -0.97258 -0.00024 -0.00730 -0.01141 -0.01861 -0.99119 D45 -2.98163 -0.00026 -0.01161 -0.02038 -0.03196 -3.01359 D46 -2.71266 0.00130 0.00451 0.04481 0.04789 -2.66478 D47 0.67035 0.00134 0.03641 0.07337 0.10845 0.77880 D48 -0.07226 -0.00073 -0.04328 -0.05143 -0.09288 -0.16514 D49 -2.97244 -0.00068 -0.01138 -0.02287 -0.03231 -3.00475 D50 1.79312 -0.00002 -0.01553 0.00063 -0.01449 1.77864 D51 -1.10705 0.00002 0.01637 0.02920 0.04608 -1.06098 D52 -3.07971 0.00050 0.00061 -0.00211 -0.00065 -3.08036 D53 -1.13118 0.00020 -0.00354 -0.00390 -0.00811 -1.13929 D54 1.10372 0.00037 -0.00416 0.00139 -0.00301 1.10072 D55 1.14824 0.00026 -0.00504 -0.00572 -0.00910 1.13914 D56 3.09677 -0.00005 -0.00920 -0.00751 -0.01657 3.08021 D57 -0.95151 0.00013 -0.00981 -0.00222 -0.01146 -0.96297 D58 -0.97191 0.00014 -0.00418 -0.00934 -0.01309 -0.98501 D59 0.97662 -0.00017 -0.00834 -0.01114 -0.02056 0.95606 D60 -3.07166 0.00000 -0.00895 -0.00585 -0.01545 -3.08712 D61 -1.57884 -0.00096 0.00829 0.00036 0.00929 -1.56955 D62 0.59961 -0.00097 0.00261 -0.01449 -0.01203 0.58759 D63 2.62430 -0.00069 0.00488 -0.00646 -0.00145 2.62285 D64 -0.30654 0.00082 0.02376 0.03531 0.05931 -0.24723 D65 0.30641 -0.00082 -0.02380 -0.03536 -0.05940 0.24700 D66 -0.00001 0.00000 0.00003 0.00004 0.00006 0.00005 D67 2.89914 0.00001 -0.03295 -0.02918 -0.06283 2.83632 D68 -2.89917 -0.00001 0.03302 0.02926 0.06297 -2.83620 D69 -0.00002 0.00000 0.00004 0.00004 0.00008 0.00006 D70 3.01246 -0.00046 -0.07458 -0.04496 -0.11906 2.89340 D71 -0.12276 -0.00153 -0.05107 -0.12456 -0.17643 -0.29919 D72 -3.01235 0.00045 0.07488 0.04463 0.11903 -2.89333 D73 0.12272 0.00154 0.05111 0.12468 0.17660 0.29932 D74 -1.88918 0.00118 0.02694 0.06298 0.08949 -1.79969 D75 2.70456 -0.00075 0.00177 0.00544 0.00653 2.71109 D76 0.07274 0.00073 0.03010 0.07245 0.10109 0.17383 D77 1.25950 -0.00001 0.05354 -0.02571 0.02840 1.28790 D78 -0.42994 -0.00194 0.02838 -0.08325 -0.05456 -0.48450 D79 -3.06176 -0.00047 0.05671 -0.01624 0.04000 -3.02176 D80 1.88934 -0.00119 -0.02705 -0.06331 -0.08993 1.79941 D81 -0.07263 -0.00073 -0.03021 -0.07277 -0.10153 -0.17416 D82 -2.70437 0.00074 -0.00186 -0.00571 -0.00688 -2.71125 D83 -1.25950 0.00002 -0.05394 0.02588 -0.02862 -1.28813 D84 3.06171 0.00047 -0.05711 0.01642 -0.04022 3.02149 D85 0.42998 0.00195 -0.02875 0.08349 0.05443 0.48440 D86 0.65729 0.00032 -0.00882 -0.00282 -0.01171 0.64558 D87 2.45261 0.00135 0.01027 0.03801 0.04856 2.50117 D88 -1.30318 -0.00036 -0.02319 -0.04152 -0.06321 -1.36639 D89 0.00003 0.00000 -0.00003 -0.00001 -0.00005 -0.00002 D90 1.87953 -0.00014 0.00655 0.01510 0.02149 1.90102 D91 -1.81264 -0.00168 -0.02135 -0.05780 -0.07811 -1.89075 D92 -1.87956 0.00014 -0.00651 -0.01492 -0.02128 -1.90085 D93 -0.00007 0.00000 0.00007 0.00019 0.00026 0.00019 D94 2.59095 -0.00154 -0.02784 -0.07270 -0.09935 2.49160 D95 1.81250 0.00168 0.02138 0.05791 0.07825 1.89075 D96 -2.59119 0.00154 0.02796 0.07302 0.09979 -2.49140 D97 -0.00017 0.00000 0.00006 0.00013 0.00019 0.00002 D98 -0.65723 -0.00032 0.00884 0.00285 0.01177 -0.64546 D99 -2.45247 -0.00136 -0.01035 -0.03820 -0.04882 -2.50129 D100 1.30343 0.00036 0.02313 0.04140 0.06304 1.36647 Item Value Threshold Converged? Maximum Force 0.008456 0.000015 NO RMS Force 0.001651 0.000010 NO Maximum Displacement 0.176798 0.000060 NO RMS Displacement 0.031831 0.000040 NO Predicted change in Energy=-5.570967D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.390276 -0.780619 -0.543455 2 6 0 -1.207768 -1.326598 0.260293 3 6 0 -1.208128 1.326264 0.260059 4 6 0 -2.390560 0.779818 -0.543489 5 1 0 -2.366626 -1.183694 -1.534601 6 1 0 -3.292808 -1.137145 -0.086102 7 1 0 -2.367083 1.182906 -1.534633 8 1 0 -3.293202 1.135999 -0.086098 9 1 0 -1.080173 2.388278 0.234615 10 1 0 -1.079351 -2.388545 0.235184 11 6 0 -0.911177 0.683124 1.476077 12 1 0 -0.434573 1.230352 2.262644 13 6 0 -0.911038 -0.683088 1.476154 14 1 0 -0.434316 -1.229974 2.262898 15 8 0 1.989444 0.000272 0.309133 16 6 0 1.476238 -1.106407 -0.249309 17 8 0 1.923663 -2.174235 -0.112893 18 6 0 1.476099 1.106698 -0.249699 19 8 0 1.923447 2.174611 -0.113705 20 6 0 0.234903 -0.703231 -0.978675 21 1 0 -0.098611 -1.306891 -1.791193 22 6 0 0.234717 0.703152 -0.978779 23 1 0 -0.098982 1.306561 -1.791407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530500 0.000000 3 C 2.545990 2.652862 0.000000 4 C 1.560437 2.545988 1.530503 0.000000 5 H 1.070233 2.141266 3.295878 2.199604 0.000000 6 H 1.072776 2.122093 3.245629 2.167487 1.719921 7 H 2.199637 3.295965 2.141179 1.070233 2.366600 8 H 2.167458 3.245521 2.122159 1.072769 2.887504 9 H 3.516201 3.717156 1.069997 2.215785 4.188564 10 H 2.215904 1.069978 3.717124 3.516266 2.498176 11 C 2.899790 2.367505 1.407305 2.505308 3.829820 12 H 3.967742 3.338448 2.148938 3.450109 4.896889 13 C 2.505290 1.407292 2.367413 2.899661 3.381418 14 H 3.450119 2.148951 3.338338 3.967614 4.261099 15 O 4.529751 3.461955 3.461954 4.529801 4.876113 16 C 3.891348 2.740815 3.658300 4.312368 4.052845 17 O 4.553858 3.265519 4.711762 5.246367 4.626987 18 C 4.312437 3.658438 2.741010 3.891557 4.654396 19 O 5.246549 4.711990 3.265908 4.554209 5.630443 20 C 2.662136 2.001231 2.781303 3.046617 2.703304 21 H 2.661868 2.332212 3.517409 3.341280 2.285806 22 C 3.046583 2.781357 2.001196 2.662223 3.261305 23 H 3.341217 3.517443 2.332188 2.661971 3.377800 6 7 8 9 10 6 H 0.000000 7 H 2.887533 0.000000 8 H 2.273144 1.719928 0.000000 9 H 4.174593 2.497859 2.562920 0.000000 10 H 2.562932 4.188767 4.174538 4.776823 0.000000 11 C 3.380229 3.381393 2.884359 2.115972 3.317114 12 H 4.392171 4.261005 3.700980 2.422911 4.197946 13 C 2.884379 3.829731 3.380002 3.317125 2.115873 14 H 3.701000 4.896817 4.391906 4.197953 2.422805 15 O 5.417760 4.876210 5.417788 3.889817 3.889656 16 C 4.771937 4.654474 5.272815 4.356862 2.899939 17 O 5.318633 5.630475 6.178515 5.473602 3.030706 18 C 5.272957 4.053012 4.772196 2.900264 4.356852 19 O 6.178820 4.627220 5.319108 3.031289 5.473656 20 C 3.664657 3.261431 4.077619 3.571964 2.457844 21 H 3.624782 3.377999 4.368120 4.326851 2.497605 22 C 4.077621 2.703424 3.664757 2.457826 3.571984 23 H 4.368099 2.285937 3.624943 2.497521 4.326893 11 12 13 14 15 11 C 0.000000 12 H 1.070187 0.000000 13 C 1.366212 2.122932 0.000000 14 H 2.122835 2.460326 1.070194 0.000000 15 O 3.200258 3.347411 3.200268 3.347434 0.000000 16 C 3.446611 3.927028 2.975821 3.158587 1.341633 17 O 4.327314 4.774481 3.575489 3.477942 2.216059 18 C 2.976038 3.158770 3.446785 3.927195 1.341639 19 O 3.575896 3.478350 4.327632 4.774776 2.216054 20 C 3.043236 3.833157 2.709201 3.351582 2.287309 21 H 3.910943 4.794171 3.424139 4.068694 3.237286 22 C 2.709204 3.351524 3.043207 3.833151 2.287318 23 H 3.424147 4.068631 3.910894 4.794147 3.237310 16 17 18 19 20 16 C 0.000000 17 O 1.165785 0.000000 18 C 2.213105 3.314144 0.000000 19 O 3.314131 4.348846 1.165784 0.000000 20 C 1.495138 2.401113 2.312535 3.446931 0.000000 21 H 2.213086 2.767413 3.268230 4.361599 1.065750 22 C 2.312575 3.446978 1.495138 2.401116 1.406383 23 H 3.268302 4.361702 2.213072 2.767384 2.193462 21 22 23 21 H 0.000000 22 C 2.193490 0.000000 23 H 2.613452 1.065749 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 -2.361982 -0.780037 -0.582907 2 6 0 -1.199004 -1.326387 0.248606 3 6 0 -1.198847 1.326475 0.248831 4 6 0 -2.361965 0.780400 -0.582672 5 1 0 -2.314874 -1.182947 -1.573282 6 1 0 -3.275192 -1.136464 -0.147184 7 1 0 -2.314874 1.183654 -1.572908 8 1 0 -3.275147 1.136679 -0.146787 9 1 0 -1.070120 2.388469 0.226622 10 1 0 -1.070231 -2.388355 0.226367 11 6 0 -0.930988 0.683068 1.471446 12 1 0 -0.473096 1.230067 2.269209 13 6 0 -0.931114 -0.683144 1.471285 14 1 0 -0.473319 -1.230259 2.269035 15 8 0 1.996402 -0.000153 0.373609 16 6 0 1.496392 -1.106636 -0.197061 17 8 0 1.940245 -2.174575 -0.050244 18 6 0 1.496688 1.106469 -0.197063 19 8 0 1.940885 2.174271 -0.050293 20 6 0 0.272809 -0.703090 -0.955635 21 1 0 -0.041427 -1.306545 -1.775953 22 6 0 0.272896 0.703292 -0.955495 23 1 0 -0.041290 1.306907 -1.775713 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2877142 0.8841397 0.6764918 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 831.5630661867 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.72D-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 -0.000033 -0.001286 0.000061 Ang= -0.15 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RHF) = -609.015666977 A.U. after 16 cycles NFock= 16 Conv=0.38D-09 -V/T= 2.0009 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 0.008417084 0.008529888 0.011373729 2 6 0.014133785 0.007751962 -0.041882440 3 6 0.014126575 -0.007716499 -0.041868901 4 6 0.008445921 -0.008542412 0.011364666 5 1 -0.000591781 -0.002030459 -0.009531673 6 1 -0.007959151 -0.002719558 0.003597179 7 1 -0.000601596 0.002020683 -0.009536853 8 1 -0.007955275 0.002727056 0.003604915 9 1 -0.001395630 0.005554532 -0.001219387 10 1 -0.001406181 -0.005569636 -0.001233064 11 6 0.008169117 -0.027870667 0.014754069 12 1 -0.002366619 0.001977587 0.005692153 13 6 0.008185401 0.027885019 0.014810337 14 1 -0.002368057 -0.001989264 0.005681470 15 8 0.023909583 0.000003847 0.009681740 16 6 -0.030172318 0.004293145 -0.015864740 17 8 0.015523665 -0.022009248 0.006836325 18 6 -0.030185137 -0.004290916 -0.015831095 19 8 0.015521378 0.022011732 0.006822688 20 6 -0.022086734 -0.039200015 0.029939754 21 1 0.006377324 -0.001079817 -0.008550382 22 6 -0.022099303 0.039182333 0.029913464 23 1 0.006377950 0.001080708 -0.008553957 ------------------------------------------------------------------- Cartesian Forces: Max 0.041882440 RMS 0.016083017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029298879 RMS 0.006228045 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.05D-02 DEPred=-5.57D-03 R= 1.88D+00 TightC=F SS= 1.41D+00 RLast= 7.17D-01 DXNew= 1.4270D+00 2.1511D+00 Trust test= 1.88D+00 RLast= 7.17D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.70653 0.00118 0.00751 0.01066 0.01400 Eigenvalues --- 0.01507 0.02203 0.02241 0.02323 0.02373 Eigenvalues --- 0.02866 0.02924 0.03380 0.03460 0.03776 Eigenvalues --- 0.04021 0.04253 0.04599 0.04816 0.04888 Eigenvalues --- 0.05470 0.05810 0.05989 0.06230 0.06449 Eigenvalues --- 0.06568 0.06859 0.07163 0.07776 0.08797 Eigenvalues --- 0.09411 0.09834 0.10779 0.13733 0.14333 Eigenvalues --- 0.15095 0.15563 0.17174 0.20541 0.24950 Eigenvalues --- 0.25462 0.25571 0.27747 0.28503 0.29582 Eigenvalues --- 0.29873 0.30951 0.31311 0.31312 0.31915 Eigenvalues --- 0.33263 0.33418 0.33423 0.33612 0.33614 Eigenvalues --- 0.35408 0.37244 0.39356 0.40780 0.42700 Eigenvalues --- 0.44135 0.89653 0.95130 RFO step: Lambda=-7.15082154D-01 EMin=-7.06530503D-01 I= 1 Eig= -7.07D-01 Dot1= 4.69D-02 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 4.69D-02. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 4.12D-03. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.04083310 RMS(Int)= 0.00166644 Iteration 2 RMS(Cart)= 0.00207076 RMS(Int)= 0.00066321 Iteration 3 RMS(Cart)= 0.00000394 RMS(Int)= 0.00066320 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00066320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89223 -0.00278 0.00000 -0.03354 -0.03346 2.85877 R2 2.94880 -0.00252 0.00000 -0.03096 -0.03082 2.91798 R3 2.02245 0.00893 0.00000 0.06552 0.06556 2.08800 R4 2.02725 0.00913 0.00000 0.06799 0.06799 2.09524 R5 2.02196 0.00539 0.00000 0.03447 0.03447 2.05643 R6 2.65940 0.02288 0.00000 0.13548 0.13561 2.79500 R7 3.78178 -0.02444 0.00000 -0.21055 -0.21078 3.57099 R8 2.89223 -0.00278 0.00000 -0.03349 -0.03340 2.85883 R9 2.02200 0.00538 0.00000 0.03436 0.03436 2.05636 R10 2.65942 0.02286 0.00000 0.13531 0.13544 2.79486 R11 3.78171 -0.02444 0.00000 -0.21058 -0.21082 3.57089 R12 2.02245 0.00893 0.00000 0.06553 0.06557 2.08801 R13 2.02724 0.00914 0.00000 0.06803 0.06803 2.09527 R14 4.31955 -0.00187 0.00000 -0.02751 -0.02746 4.29209 R15 4.31979 -0.00187 0.00000 -0.02752 -0.02747 4.29232 R16 2.02236 0.00414 0.00000 0.02281 0.02281 2.04517 R17 2.58177 -0.01723 0.00000 -0.10414 -0.10386 2.47791 R18 2.02237 0.00414 0.00000 0.02278 0.02278 2.04516 R19 2.53532 0.02027 0.00000 0.15656 0.15647 2.69178 R20 2.53533 0.02026 0.00000 0.15649 0.15639 2.69172 R21 2.20301 0.02692 0.00000 0.10390 0.10390 2.30691 R22 2.82540 -0.00397 0.00000 -0.03184 -0.03181 2.79359 R23 2.20301 0.02692 0.00000 0.10392 0.10392 2.30693 R24 2.82540 -0.00397 0.00000 -0.03174 -0.03170 2.79370 R25 2.01398 0.00437 0.00000 0.03237 0.03237 2.04635 R26 2.65768 0.02930 0.00000 0.17659 0.17629 2.83397 R27 2.01397 0.00437 0.00000 0.03239 0.03240 2.04637 A1 1.93573 0.00135 0.00000 0.01122 0.01117 1.94690 A2 1.91232 -0.00104 0.00000 -0.00642 -0.00612 1.90619 A3 1.88344 0.00093 0.00000 0.00751 0.00738 1.89082 A4 1.95693 -0.00001 0.00000 -0.00674 -0.00714 1.94978 A5 1.90943 -0.00116 0.00000 -0.00203 -0.00187 1.90755 A6 1.86319 -0.00010 0.00000 -0.00356 -0.00352 1.85967 A7 2.02024 -0.00033 0.00000 -0.00541 -0.00542 2.01481 A8 2.04149 -0.00258 0.00000 -0.01641 -0.01631 2.02518 A9 1.69183 0.00438 0.00000 0.03991 0.03978 1.73161 A10 2.03622 0.00107 0.00000 0.01382 0.01370 2.04993 A11 1.78043 -0.00074 0.00000 -0.00665 -0.00645 1.77398 A12 1.81363 -0.00071 0.00000 -0.02044 -0.02035 1.79328 A13 2.02003 -0.00032 0.00000 -0.00526 -0.00527 2.01476 A14 2.04150 -0.00258 0.00000 -0.01645 -0.01635 2.02515 A15 1.69193 0.00438 0.00000 0.03986 0.03972 1.73165 A16 2.03634 0.00107 0.00000 0.01375 0.01363 2.04997 A17 1.78044 -0.00074 0.00000 -0.00664 -0.00644 1.77399 A18 1.81365 -0.00071 0.00000 -0.02046 -0.02037 1.79329 A19 1.93573 0.00136 0.00000 0.01126 0.01121 1.94694 A20 1.95698 -0.00001 0.00000 -0.00680 -0.00721 1.94977 A21 1.90939 -0.00116 0.00000 -0.00202 -0.00186 1.90754 A22 1.91219 -0.00103 0.00000 -0.00634 -0.00604 1.90615 A23 1.88353 0.00092 0.00000 0.00744 0.00731 1.89084 A24 1.86321 -0.00010 0.00000 -0.00357 -0.00353 1.85968 A25 1.71751 -0.00355 0.00000 -0.03408 -0.03398 1.68352 A26 1.71749 -0.00355 0.00000 -0.03413 -0.03403 1.68346 A27 2.08906 0.00163 0.00000 0.01541 0.01525 2.10430 A28 2.04550 -0.00017 0.00000 -0.00284 -0.00295 2.04254 A29 2.10744 -0.00064 0.00000 -0.00345 -0.00369 2.10375 A30 2.04564 -0.00019 0.00000 -0.00299 -0.00311 2.04253 A31 2.08909 0.00163 0.00000 0.01534 0.01518 2.10426 A32 2.10726 -0.00062 0.00000 -0.00322 -0.00346 2.10381 A33 1.93962 0.00141 0.00000 -0.02045 -0.02049 1.91913 A34 2.16524 -0.00665 0.00000 -0.08297 -0.08352 2.08172 A35 1.87361 -0.00175 0.00000 0.00916 0.00783 1.88144 A36 2.24302 0.00854 0.00000 0.07752 0.07684 2.31987 A37 2.16522 -0.00665 0.00000 -0.08294 -0.08350 2.08172 A38 1.87362 -0.00175 0.00000 0.00913 0.00779 1.88141 A39 2.24303 0.00854 0.00000 0.07754 0.07686 2.31989 A40 1.78494 0.00055 0.00000 0.00990 0.01039 1.79533 A41 1.64082 0.00396 0.00000 0.02330 0.02352 1.66435 A42 1.88751 -0.00157 0.00000 -0.00555 -0.00594 1.88157 A43 2.07030 -0.00108 0.00000 -0.00599 -0.00642 2.06388 A44 1.84399 0.00152 0.00000 0.01274 0.01254 1.85653 A45 2.17283 -0.00256 0.00000 -0.02546 -0.02543 2.14740 A46 1.76643 -0.00278 0.00000 -0.01430 -0.01442 1.75201 A47 1.78515 0.00055 0.00000 0.00969 0.01019 1.79533 A48 1.88748 -0.00156 0.00000 -0.00546 -0.00584 1.88164 A49 1.64083 0.00396 0.00000 0.02331 0.02354 1.66437 A50 1.84394 0.00153 0.00000 0.01278 0.01258 1.85652 A51 2.07028 -0.00109 0.00000 -0.00596 -0.00638 2.06389 A52 2.17278 -0.00256 0.00000 -0.02548 -0.02545 2.14733 A53 1.76643 -0.00278 0.00000 -0.01431 -0.01443 1.75200 D1 -3.04508 -0.00075 0.00000 0.00313 0.00344 -3.04164 D2 0.73242 0.00162 0.00000 0.01005 0.01015 0.74257 D3 -1.17857 0.00069 0.00000 0.01565 0.01613 -1.16244 D4 -0.87547 -0.00055 0.00000 -0.00222 -0.00231 -0.87778 D5 2.90203 0.00181 0.00000 0.00469 0.00440 2.90643 D6 0.99104 0.00089 0.00000 0.01030 0.01038 1.00143 D7 1.14691 -0.00071 0.00000 -0.00572 -0.00571 1.14121 D8 -1.35877 0.00165 0.00000 0.00120 0.00100 -1.35777 D9 3.01342 0.00072 0.00000 0.00680 0.00699 3.02041 D10 0.00015 0.00000 0.00000 -0.00003 -0.00003 0.00012 D11 2.14404 -0.00035 0.00000 -0.00489 -0.00489 2.13915 D12 -2.07554 -0.00124 0.00000 -0.01485 -0.01486 -2.09040 D13 -2.14387 0.00036 0.00000 0.00492 0.00492 -2.13894 D14 0.00003 0.00000 0.00000 0.00006 0.00006 0.00009 D15 2.06363 -0.00089 0.00000 -0.00990 -0.00991 2.05372 D16 2.07575 0.00125 0.00000 0.01484 0.01486 2.09060 D17 -2.06355 0.00089 0.00000 0.00998 0.00999 -2.05355 D18 0.00006 0.00000 0.00000 0.00002 0.00002 0.00008 D19 -0.58747 0.00321 0.00000 0.02727 0.02707 -0.56040 D20 1.56973 0.00419 0.00000 0.03234 0.03203 1.60176 D21 -2.62267 0.00270 0.00000 0.02366 0.02343 -2.59924 D22 -0.77878 -0.00117 0.00000 -0.00529 -0.00521 -0.78399 D23 2.66482 -0.00398 0.00000 -0.03714 -0.03720 2.62762 D24 3.00456 0.00174 0.00000 0.00885 0.00892 3.01348 D25 0.16498 -0.00107 0.00000 -0.02301 -0.02308 0.14190 D26 1.06085 0.00260 0.00000 0.02352 0.02355 1.08440 D27 -1.77873 -0.00022 0.00000 -0.00834 -0.00845 -1.78718 D28 3.08039 -0.00149 0.00000 -0.01082 -0.01109 3.06930 D29 -1.10071 -0.00134 0.00000 -0.00818 -0.00825 -1.10896 D30 1.13935 -0.00286 0.00000 -0.02731 -0.02743 1.11193 D31 -1.13893 -0.00068 0.00000 -0.00595 -0.00608 -1.14500 D32 0.96316 -0.00053 0.00000 -0.00330 -0.00324 0.95992 D33 -3.07996 -0.00205 0.00000 -0.02244 -0.02241 -3.10237 D34 0.98509 -0.00009 0.00000 -0.00172 -0.00164 0.98344 D35 3.08717 0.00005 0.00000 0.00093 0.00120 3.08837 D36 -0.95595 -0.00146 0.00000 -0.01821 -0.01798 -0.97393 D37 3.04490 0.00075 0.00000 -0.00311 -0.00341 3.04149 D38 0.87532 0.00055 0.00000 0.00224 0.00234 0.87765 D39 -1.14708 0.00071 0.00000 0.00574 0.00574 -1.14134 D40 -0.73269 -0.00161 0.00000 -0.00997 -0.01008 -0.74276 D41 -2.90227 -0.00181 0.00000 -0.00463 -0.00433 -2.90660 D42 1.35852 -0.00164 0.00000 -0.00112 -0.00093 1.35760 D43 1.17839 -0.00069 0.00000 -0.01564 -0.01613 1.16226 D44 -0.99119 -0.00089 0.00000 -0.01030 -0.01038 -1.00158 D45 -3.01359 -0.00072 0.00000 -0.00679 -0.00698 -3.02057 D46 -2.66478 0.00397 0.00000 0.03706 0.03713 -2.62765 D47 0.77880 0.00116 0.00000 0.00525 0.00517 0.78396 D48 -0.16514 0.00107 0.00000 0.02305 0.02313 -0.14201 D49 -3.00475 -0.00174 0.00000 -0.00876 -0.00883 -3.01358 D50 1.77864 0.00022 0.00000 0.00836 0.00847 1.78711 D51 -1.06098 -0.00259 0.00000 -0.02346 -0.02349 -1.08446 D52 -3.08036 0.00149 0.00000 0.01084 0.01111 -3.06925 D53 -1.13929 0.00286 0.00000 0.02731 0.02743 -1.11187 D54 1.10072 0.00134 0.00000 0.00819 0.00826 1.10898 D55 1.13914 0.00067 0.00000 0.00582 0.00594 1.14508 D56 3.08021 0.00204 0.00000 0.02229 0.02227 3.10247 D57 -0.96297 0.00052 0.00000 0.00317 0.00310 -0.95987 D58 -0.98501 0.00009 0.00000 0.00166 0.00159 -0.98342 D59 0.95606 0.00146 0.00000 0.01813 0.01791 0.97397 D60 -3.08712 -0.00006 0.00000 -0.00099 -0.00125 -3.08837 D61 -1.56955 -0.00420 0.00000 -0.03243 -0.03212 -1.60167 D62 0.58759 -0.00321 0.00000 -0.02729 -0.02708 0.56050 D63 2.62285 -0.00271 0.00000 -0.02373 -0.02350 2.59935 D64 -0.24723 0.00218 0.00000 0.01591 0.01644 -0.23078 D65 0.24700 -0.00218 0.00000 -0.01584 -0.01638 0.23062 D66 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00004 D67 2.83632 0.00325 0.00000 0.03558 0.03538 2.87169 D68 -2.83620 -0.00326 0.00000 -0.03562 -0.03542 -2.87162 D69 0.00006 0.00000 0.00000 -0.00003 -0.00003 0.00003 D70 2.89340 -0.00022 0.00000 -0.00245 0.00238 2.89578 D71 -0.29919 0.00288 0.00000 0.07253 0.07039 -0.22881 D72 -2.89333 0.00023 0.00000 0.00274 -0.00212 -2.89545 D73 0.29932 -0.00289 0.00000 -0.07264 -0.07050 0.22882 D74 -1.79969 -0.00079 0.00000 -0.04034 -0.04004 -1.83974 D75 2.71109 -0.00546 0.00000 -0.07195 -0.07206 2.63903 D76 0.17383 -0.00174 0.00000 -0.03797 -0.03778 0.13606 D77 1.28790 0.00189 0.00000 0.03270 0.03422 1.32211 D78 -0.48450 -0.00278 0.00000 0.00109 0.00220 -0.48231 D79 -3.02176 0.00094 0.00000 0.03507 0.03648 -2.98528 D80 1.79941 0.00080 0.00000 0.04064 0.04034 1.83975 D81 -0.17416 0.00175 0.00000 0.03824 0.03804 -0.13612 D82 -2.71125 0.00546 0.00000 0.07215 0.07227 -2.63898 D83 -1.28813 -0.00189 0.00000 -0.03281 -0.03435 -1.32247 D84 3.02149 -0.00094 0.00000 -0.03522 -0.03665 2.98484 D85 0.48440 0.00278 0.00000 -0.00130 -0.00242 0.48198 D86 0.64558 0.00034 0.00000 0.00204 0.00174 0.64732 D87 2.50117 0.00306 0.00000 0.02587 0.02615 2.52731 D88 -1.36639 0.00023 0.00000 0.00089 0.00131 -1.36508 D89 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D90 1.90102 0.00065 0.00000 0.01439 0.01470 1.91572 D91 -1.89075 -0.00254 0.00000 -0.01211 -0.01206 -1.90281 D92 -1.90085 -0.00066 0.00000 -0.01452 -0.01483 -1.91568 D93 0.00019 0.00000 0.00000 -0.00015 -0.00016 0.00003 D94 2.49160 -0.00320 0.00000 -0.02665 -0.02691 2.46469 D95 1.89075 0.00254 0.00000 0.01207 0.01202 1.90277 D96 -2.49140 0.00319 0.00000 0.02644 0.02670 -2.46470 D97 0.00002 0.00000 0.00000 -0.00006 -0.00006 -0.00004 D98 -0.64546 -0.00034 0.00000 -0.00209 -0.00180 -0.64726 D99 -2.50129 -0.00306 0.00000 -0.02571 -0.02598 -2.52727 D100 1.36647 -0.00023 0.00000 -0.00084 -0.00125 1.36521 Item Value Threshold Converged? Maximum Force 0.029299 0.000015 NO RMS Force 0.006228 0.000010 NO Maximum Displacement 0.139256 0.000060 NO RMS Displacement 0.041361 0.000040 NO Predicted change in Energy=-1.739656D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.380551 -0.772463 -0.548005 2 6 0 -1.191905 -1.327895 0.205098 3 6 0 -1.192226 1.327599 0.204850 4 6 0 -2.380795 0.771663 -0.548067 5 1 0 -2.384080 -1.181304 -1.574500 6 1 0 -3.305628 -1.138953 -0.058870 7 1 0 -2.384541 1.180406 -1.574606 8 1 0 -3.305965 1.137889 -0.058880 9 1 0 -1.076019 2.408718 0.162275 10 1 0 -1.075349 -2.409024 0.162798 11 6 0 -0.859296 0.655685 1.479629 12 1 0 -0.391861 1.205712 2.286014 13 6 0 -0.859154 -0.655569 1.479794 14 1 0 -0.391641 -1.205337 2.286300 15 8 0 2.006368 0.000297 0.338303 16 6 0 1.413785 -1.166352 -0.224529 17 8 0 1.957297 -2.247853 -0.065743 18 6 0 1.413508 1.166675 -0.224714 19 8 0 1.956940 2.248302 -0.066411 20 6 0 0.191811 -0.749913 -0.944770 21 1 0 -0.129031 -1.340389 -1.793904 22 6 0 0.191586 0.749758 -0.944880 23 1 0 -0.129415 1.339954 -1.794163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512795 0.000000 3 C 2.527681 2.655494 0.000000 4 C 1.544126 2.527619 1.512827 0.000000 5 H 1.104923 2.147030 3.298667 2.206277 0.000000 6 H 1.108754 2.138505 3.258819 2.178322 1.774311 7 H 2.206269 3.298682 2.147033 1.104929 2.361710 8 H 2.178320 3.258684 2.138560 1.108767 2.919868 9 H 3.510871 3.738654 1.088179 2.210650 4.197102 10 H 2.210685 1.088217 3.738688 3.510882 2.497655 11 C 2.909488 2.381102 1.478977 2.537708 3.876493 12 H 3.987447 3.374825 2.233088 3.489452 4.956849 13 C 2.537771 1.479052 2.381045 2.909399 3.454057 14 H 3.489474 2.233125 3.374779 3.987343 4.344672 15 O 4.541779 3.465658 3.465623 4.541790 4.932650 16 C 3.828416 2.645807 3.632554 4.273103 4.030685 17 O 4.607199 3.291983 4.772481 5.307463 4.718202 18 C 4.273132 3.632601 2.645803 3.828489 4.664397 19 O 5.307615 4.772643 3.292191 4.607429 5.734194 20 C 2.602878 1.889689 2.748316 3.015107 2.686610 21 H 2.635175 2.264037 3.499081 3.329162 2.271276 22 C 3.015055 2.748297 1.889634 2.602900 3.280165 23 H 3.329088 3.499049 2.264017 2.635227 3.389470 6 7 8 9 10 6 H 0.000000 7 H 2.919809 0.000000 8 H 2.276842 1.774333 0.000000 9 H 4.195954 2.497547 2.576156 0.000000 10 H 2.576114 4.197210 4.195877 4.817742 0.000000 11 C 3.401800 3.453992 2.930140 2.203523 3.342628 12 H 4.414292 4.344630 3.741007 2.534869 4.247531 13 C 2.930253 3.876464 3.401601 3.342564 2.203594 14 H 3.741062 4.956816 4.414053 4.247499 2.534873 15 O 5.447287 4.932744 5.447270 3.915684 3.915688 16 C 4.722398 4.664468 5.254807 4.373769 2.808922 17 O 5.378484 5.734212 6.258213 5.562073 3.045513 18 C 5.254871 4.030828 4.722474 2.808946 4.373808 19 O 6.258448 4.718423 5.378777 3.045795 5.562194 20 C 3.628808 3.280308 4.072227 3.579091 2.363271 21 H 3.625146 3.389665 4.386922 4.333500 2.422020 22 C 4.072192 2.686717 3.628844 2.363210 3.579103 23 H 4.386861 2.271399 3.625260 2.421975 4.333512 11 12 13 14 15 11 C 0.000000 12 H 1.082258 0.000000 13 C 1.311253 2.081518 0.000000 14 H 2.081543 2.411049 1.082250 0.000000 15 O 3.153441 3.316339 3.153471 3.316428 0.000000 16 C 3.375036 3.897418 2.886497 3.092789 1.424431 17 O 4.330347 4.793372 3.585590 3.483742 2.284697 18 C 2.886440 3.092675 3.375043 3.897460 1.424397 19 O 3.585785 3.483929 4.330542 4.793611 2.284680 20 C 2.993032 3.821401 2.644227 3.314761 2.345572 21 H 3.903027 4.816372 3.423325 4.090876 3.302071 22 C 2.644134 3.314661 2.992998 3.821397 2.345566 23 H 3.423253 4.090812 3.903002 4.816373 3.302069 16 17 18 19 20 16 C 0.000000 17 O 1.220764 0.000000 18 C 2.333026 3.461211 0.000000 19 O 3.461196 4.496156 1.220777 0.000000 20 C 1.478306 2.476581 2.384184 3.588383 0.000000 21 H 2.207602 2.857061 3.335739 4.496022 1.082880 22 C 2.384145 3.588355 1.478361 2.476654 1.499671 23 H 3.335683 4.496016 2.207670 2.857114 2.278640 21 22 23 21 H 0.000000 22 C 2.278674 0.000000 23 H 2.680343 1.082892 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 -2.371773 -0.771945 -0.526956 2 6 0 -1.178905 -1.327688 0.219210 3 6 0 -1.178733 1.327806 0.219282 4 6 0 -2.371730 0.772181 -0.526832 5 1 0 -2.381300 -1.180661 -1.553463 6 1 0 -3.294080 -1.138323 -0.032536 7 1 0 -2.381322 1.181049 -1.553284 8 1 0 -3.293994 1.138519 -0.032272 9 1 0 -1.062572 2.408908 0.176166 10 1 0 -1.062796 -2.408834 0.176109 11 6 0 -0.838579 0.655676 1.492038 12 1 0 -0.366397 1.205519 2.295779 13 6 0 -0.838680 -0.655578 1.492045 14 1 0 -0.366624 -1.205530 2.295775 15 8 0 2.020330 -0.000106 0.334120 16 6 0 1.424293 -1.166577 -0.225424 17 8 0 1.968511 -2.248199 -0.069906 18 6 0 1.424450 1.166449 -0.225328 19 8 0 1.968987 2.247957 -0.070033 20 6 0 0.198261 -0.749825 -0.938552 21 1 0 -0.127584 -1.340139 -1.785892 22 6 0 0.198316 0.749846 -0.938482 23 1 0 -0.127470 1.340204 -1.785828 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2453060 0.8922859 0.6672468 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 823.9730197395 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.92D-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= 0.999925 0.000020 -0.012271 -0.000009 Ang= 1.41 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RHF) = -609.023806496 A.U. after 16 cycles NFock= 16 Conv=0.35D-09 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.021514839 -0.013358273 -0.000933979 2 6 0.049304116 0.015088605 -0.028572516 3 6 0.049275465 -0.015100305 -0.028616862 4 6 -0.021516769 0.013363089 -0.000938997 5 1 -0.001741640 0.005834982 0.013205277 6 1 0.012137410 0.004493799 -0.007904952 7 1 -0.001741130 -0.005835615 0.013208333 8 1 0.012148438 -0.004489650 -0.007908168 9 1 -0.004760242 -0.007568308 0.004704701 10 1 -0.004767445 0.007594922 0.004701474 11 6 0.000622284 0.031891732 0.000683613 12 1 -0.007783487 0.000678277 -0.002968957 13 6 0.000614577 -0.031917240 0.000642130 14 1 -0.007778088 -0.000679126 -0.002966348 15 8 -0.039952723 -0.000014868 -0.036768154 16 6 0.072179791 -0.028616993 0.020242019 17 8 -0.046613302 0.071019947 -0.011119942 18 6 0.072195017 0.028630522 0.020156198 19 8 -0.046632467 -0.071038839 -0.011073264 20 6 -0.047214070 -0.016906150 0.034212061 21 1 0.015368881 0.008605281 -0.003098838 22 6 -0.047207310 0.016923586 0.034204183 23 1 0.015377533 -0.008599374 -0.003089011 ------------------------------------------------------------------- Cartesian Forces: Max 0.072195017 RMS 0.026924067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.085136002 RMS 0.011413011 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 ITU= 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00097 0.00758 0.01035 0.01351 0.01524 Eigenvalues --- 0.02196 0.02210 0.02284 0.02378 0.02877 Eigenvalues --- 0.02943 0.03407 0.03421 0.03858 0.04045 Eigenvalues --- 0.04220 0.04654 0.04835 0.04878 0.05481 Eigenvalues --- 0.05759 0.05966 0.06150 0.06268 0.06527 Eigenvalues --- 0.06612 0.07049 0.07663 0.08823 0.08876 Eigenvalues --- 0.09570 0.10167 0.10675 0.13911 0.15269 Eigenvalues --- 0.15586 0.17305 0.19887 0.23423 0.24994 Eigenvalues --- 0.25211 0.25715 0.28420 0.29610 0.29755 Eigenvalues --- 0.30951 0.31068 0.31554 0.31912 0.33323 Eigenvalues --- 0.33399 0.33420 0.33564 0.33614 0.34304 Eigenvalues --- 0.36760 0.39401 0.40491 0.41072 0.42882 Eigenvalues --- 0.44150 0.95130 1.18768 RFO step: Lambda=-3.83081381D-02 EMin= 9.66026158D-04 Quartic linear search produced a step of -0.39794. Iteration 1 RMS(Cart)= 0.03090127 RMS(Int)= 0.01312966 Iteration 2 RMS(Cart)= 0.02138684 RMS(Int)= 0.00119010 Iteration 3 RMS(Cart)= 0.00007149 RMS(Int)= 0.00118796 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00118796 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85877 0.00545 0.01331 0.02503 0.03786 2.89663 R2 2.91798 0.00055 0.01227 0.00471 0.01697 2.93494 R3 2.08800 -0.01534 -0.02609 -0.00880 -0.03499 2.05301 R4 2.09524 -0.01510 -0.02706 -0.00738 -0.03444 2.06081 R5 2.05643 -0.00824 -0.01372 0.00058 -0.01313 2.04330 R6 2.79500 -0.01007 -0.05396 0.09493 0.04134 2.83634 R7 3.57099 -0.03133 0.08388 -0.41668 -0.33345 3.23755 R8 2.85883 0.00543 0.01329 0.02504 0.03785 2.89668 R9 2.05636 -0.00821 -0.01367 0.00060 -0.01307 2.04329 R10 2.79486 -0.01003 -0.05390 0.09492 0.04140 2.83626 R11 3.57089 -0.03133 0.08390 -0.41662 -0.33336 3.23753 R12 2.08801 -0.01534 -0.02609 -0.00879 -0.03499 2.05302 R13 2.09527 -0.01511 -0.02707 -0.00740 -0.03447 2.06080 R14 4.29209 -0.00182 0.01093 0.00985 0.02133 4.31342 R15 4.29232 -0.00182 0.01093 0.00974 0.02121 4.31354 R16 2.04517 -0.00523 -0.00908 0.00116 -0.00792 2.03725 R17 2.47791 0.01839 0.04133 -0.06083 -0.01865 2.45926 R18 2.04516 -0.00523 -0.00907 0.00117 -0.00790 2.03726 R19 2.69178 -0.03756 -0.06226 -0.00841 -0.07141 2.62037 R20 2.69172 -0.03754 -0.06223 -0.00841 -0.07137 2.62035 R21 2.30691 -0.08512 -0.04134 0.00147 -0.03987 2.26704 R22 2.79359 -0.00428 0.01266 0.01546 0.02834 2.82193 R23 2.30693 -0.08514 -0.04135 0.00146 -0.03989 2.26704 R24 2.79370 -0.00431 0.01262 0.01540 0.02825 2.82195 R25 2.04635 -0.00703 -0.01288 0.00219 -0.01047 2.03588 R26 2.83397 -0.01326 -0.07015 0.11807 0.04795 2.88192 R27 2.04637 -0.00704 -0.01289 0.00219 -0.01048 2.03589 A1 1.94690 -0.00219 -0.00445 -0.01937 -0.02500 1.92191 A2 1.90619 0.00085 0.00244 -0.00664 -0.00408 1.90211 A3 1.89082 0.00143 -0.00294 0.01792 0.01536 1.90618 A4 1.94978 -0.00104 0.00284 0.00541 0.00903 1.95881 A5 1.90755 0.00257 0.00075 -0.00090 -0.00034 1.90722 A6 1.85967 -0.00149 0.00140 0.00526 0.00664 1.86631 A7 2.01481 -0.00114 0.00216 -0.01700 -0.01817 1.99664 A8 2.02518 0.00010 0.00649 -0.04492 -0.04277 1.98242 A9 1.73161 0.00227 -0.01583 0.05312 0.03816 1.76977 A10 2.04993 -0.00360 -0.00545 -0.03060 -0.03950 2.01042 A11 1.77398 0.00361 0.00257 0.03924 0.04207 1.81605 A12 1.79328 0.00146 0.00810 0.05266 0.06221 1.85548 A13 2.01476 -0.00114 0.00210 -0.01718 -0.01841 1.99636 A14 2.02515 0.00010 0.00651 -0.04491 -0.04275 1.98240 A15 1.73165 0.00228 -0.01581 0.05315 0.03822 1.76987 A16 2.04997 -0.00360 -0.00543 -0.03048 -0.03938 2.01059 A17 1.77399 0.00361 0.00256 0.03924 0.04207 1.81606 A18 1.79329 0.00146 0.00810 0.05269 0.06225 1.85553 A19 1.94694 -0.00220 -0.00446 -0.01935 -0.02499 1.92195 A20 1.94977 -0.00104 0.00287 0.00544 0.00908 1.95885 A21 1.90754 0.00257 0.00074 -0.00090 -0.00034 1.90720 A22 1.90615 0.00085 0.00240 -0.00674 -0.00420 1.90195 A23 1.89084 0.00143 -0.00291 0.01794 0.01541 1.90625 A24 1.85968 -0.00149 0.00140 0.00528 0.00666 1.86634 A25 1.68352 -0.00373 0.01352 -0.04779 -0.03452 1.64901 A26 1.68346 -0.00373 0.01354 -0.04771 -0.03443 1.64903 A27 2.10430 -0.00070 -0.00607 0.00060 -0.00492 2.09938 A28 2.04254 -0.00330 0.00117 -0.02119 -0.02163 2.02092 A29 2.10375 0.00379 0.00147 0.01435 0.01626 2.12001 A30 2.04253 -0.00329 0.00124 -0.02111 -0.02148 2.02105 A31 2.10426 -0.00070 -0.00604 0.00059 -0.00490 2.09936 A32 2.10381 0.00378 0.00138 0.01427 0.01609 2.11990 A33 1.91913 0.00886 0.00815 0.01311 0.01736 1.93649 A34 2.08172 0.00878 0.03324 0.01648 0.04811 2.12983 A35 1.88144 0.00126 -0.00311 -0.00141 -0.00838 1.87306 A36 2.31987 -0.01003 -0.03058 -0.01333 -0.04523 2.27464 A37 2.08172 0.00878 0.03323 0.01650 0.04808 2.12980 A38 1.88141 0.00127 -0.00310 -0.00139 -0.00837 1.87304 A39 2.31989 -0.01004 -0.03058 -0.01333 -0.04526 2.27462 A40 1.79533 0.00302 -0.00414 0.02409 0.02058 1.81591 A41 1.66435 0.00214 -0.00936 0.07618 0.06716 1.73150 A42 1.88157 0.00372 0.00236 0.00843 0.01071 1.89228 A43 2.06388 0.00181 0.00255 -0.02434 -0.02427 2.03961 A44 1.85653 -0.00599 -0.00499 -0.02242 -0.02846 1.82807 A45 2.14740 -0.00157 0.01012 -0.02937 -0.02127 2.12613 A46 1.75201 -0.00203 0.00574 -0.05785 -0.05180 1.70022 A47 1.79533 0.00303 -0.00405 0.02438 0.02095 1.81629 A48 1.88164 0.00372 0.00233 0.00831 0.01056 1.89219 A49 1.66437 0.00214 -0.00937 0.07613 0.06710 1.73147 A50 1.85652 -0.00600 -0.00501 -0.02246 -0.02851 1.82801 A51 2.06389 0.00181 0.00254 -0.02439 -0.02434 2.03955 A52 2.14733 -0.00156 0.01013 -0.02937 -0.02126 2.12607 A53 1.75200 -0.00203 0.00574 -0.05781 -0.05174 1.70026 D1 -3.04164 -0.00047 -0.00137 -0.03973 -0.04174 -3.08338 D2 0.74257 0.00762 -0.00404 0.10574 0.09984 0.84241 D3 -1.16244 0.00458 -0.00642 0.02931 0.02182 -1.14062 D4 -0.87778 -0.00271 0.00092 -0.05086 -0.04991 -0.92769 D5 2.90643 0.00538 -0.00175 0.09461 0.09166 2.99809 D6 1.00143 0.00234 -0.00413 0.01819 0.01364 1.01506 D7 1.14121 -0.00324 0.00227 -0.03838 -0.03576 1.10545 D8 -1.35777 0.00485 -0.00040 0.10709 0.10582 -1.25195 D9 3.02041 0.00181 -0.00278 0.03066 0.02779 3.04820 D10 0.00012 0.00000 0.00001 0.00003 0.00004 0.00016 D11 2.13915 -0.00125 0.00195 -0.01879 -0.01686 2.12229 D12 -2.09040 -0.00208 0.00591 -0.00955 -0.00326 -2.09367 D13 -2.13894 0.00125 -0.00196 0.01877 0.01682 -2.12212 D14 0.00009 0.00000 -0.00002 -0.00005 -0.00007 0.00001 D15 2.05372 -0.00084 0.00394 0.00919 0.01352 2.06724 D16 2.09060 0.00209 -0.00591 0.00958 0.00329 2.09390 D17 -2.05355 0.00084 -0.00398 -0.00925 -0.01361 -2.06716 D18 0.00008 0.00000 -0.00001 0.00000 -0.00001 0.00007 D19 -0.56040 0.00308 -0.01077 0.04398 0.03351 -0.52689 D20 1.60176 0.00017 -0.01275 0.01821 0.00492 1.60668 D21 -2.59924 0.00177 -0.00932 0.02346 0.01391 -2.58533 D22 -0.78399 -0.00746 0.00207 -0.11177 -0.10807 -0.89206 D23 2.62762 -0.00721 0.01480 -0.08861 -0.07224 2.55538 D24 3.01348 -0.00017 -0.00355 0.03175 0.02664 3.04011 D25 0.14190 0.00007 0.00918 0.05491 0.06247 0.20437 D26 1.08440 -0.00390 -0.00937 -0.03600 -0.04544 1.03895 D27 -1.78718 -0.00365 0.00336 -0.01283 -0.00961 -1.79679 D28 3.06930 -0.00379 0.00441 -0.01600 -0.01190 3.05739 D29 -1.10896 -0.00046 0.00328 -0.01135 -0.00808 -1.11704 D30 1.11193 0.00016 0.01091 -0.00475 0.00667 1.11860 D31 -1.14500 -0.00320 0.00242 -0.00529 -0.00377 -1.14878 D32 0.95992 0.00013 0.00129 -0.00064 0.00005 0.95998 D33 -3.10237 0.00075 0.00892 0.00596 0.01480 -3.08757 D34 0.98344 -0.00516 0.00065 -0.00307 -0.00238 0.98106 D35 3.08837 -0.00182 -0.00048 0.00159 0.00145 3.08982 D36 -0.97393 -0.00120 0.00715 0.00818 0.01620 -0.95773 D37 3.04149 0.00047 0.00136 0.03967 0.04165 3.08314 D38 0.87765 0.00271 -0.00093 0.05080 0.04984 0.92749 D39 -1.14134 0.00324 -0.00228 0.03834 0.03570 -1.10564 D40 -0.74276 -0.00761 0.00401 -0.10582 -0.09995 -0.84271 D41 -2.90660 -0.00538 0.00172 -0.09469 -0.09176 -2.99836 D42 1.35760 -0.00484 0.00037 -0.10715 -0.10590 1.25169 D43 1.16226 -0.00458 0.00642 -0.02933 -0.02184 1.14042 D44 -1.00158 -0.00234 0.00413 -0.01820 -0.01365 -1.01523 D45 -3.02057 -0.00181 0.00278 -0.03066 -0.02779 -3.04836 D46 -2.62765 0.00722 -0.01477 0.08861 0.07227 -2.55538 D47 0.78396 0.00746 -0.00206 0.11176 0.10808 0.89204 D48 -0.14201 -0.00007 -0.00920 -0.05506 -0.06264 -0.20465 D49 -3.01358 0.00017 0.00351 -0.03190 -0.02683 -3.04042 D50 1.78711 0.00365 -0.00337 0.01277 0.00954 1.79665 D51 -1.08446 0.00390 0.00935 0.03592 0.04535 -1.03911 D52 -3.06925 0.00379 -0.00442 0.01599 0.01189 -3.05736 D53 -1.11187 -0.00017 -0.01091 0.00479 -0.00663 -1.11849 D54 1.10898 0.00046 -0.00329 0.01133 0.00804 1.11702 D55 1.14508 0.00320 -0.00237 0.00546 0.00400 1.14908 D56 3.10247 -0.00076 -0.00886 -0.00574 -0.01453 3.08794 D57 -0.95987 -0.00013 -0.00123 0.00080 0.00014 -0.95973 D58 -0.98342 0.00515 -0.00063 0.00309 0.00243 -0.98099 D59 0.97397 0.00119 -0.00713 -0.00811 -0.01609 0.95788 D60 -3.08837 0.00182 0.00050 -0.00157 -0.00142 -3.08979 D61 -1.60167 -0.00016 0.01278 -0.01817 -0.00485 -1.60652 D62 0.56050 -0.00308 0.01078 -0.04395 -0.03349 0.52702 D63 2.59935 -0.00177 0.00935 -0.02345 -0.01387 2.58547 D64 -0.23078 0.00160 -0.00654 0.04972 0.04399 -0.18679 D65 0.23062 -0.00160 0.00652 -0.04978 -0.04407 0.18655 D66 0.00004 0.00000 0.00001 0.00001 0.00002 0.00006 D67 2.87169 -0.00098 -0.01408 -0.02538 -0.03980 2.83190 D68 -2.87162 0.00098 0.01409 0.02541 0.03984 -2.83178 D69 0.00003 0.00000 0.00001 0.00002 0.00003 0.00006 D70 2.89578 -0.00287 -0.00095 -0.04543 -0.04457 2.85121 D71 -0.22881 -0.00331 -0.02801 -0.13492 -0.16479 -0.39359 D72 -2.89545 0.00286 0.00085 0.04495 0.04397 -2.85149 D73 0.22882 0.00331 0.02805 0.13509 0.16501 0.39383 D74 -1.83974 -0.00230 0.01593 0.06599 0.08104 -1.75870 D75 2.63903 -0.00734 0.02868 -0.03058 -0.00220 2.63683 D76 0.13606 0.00084 0.01503 0.07699 0.09040 0.22646 D77 1.32211 -0.00312 -0.01362 -0.04106 -0.05404 1.26808 D78 -0.48231 -0.00816 -0.00087 -0.13763 -0.13728 -0.61958 D79 -2.98528 0.00003 -0.01452 -0.03006 -0.04468 -3.02995 D80 1.83975 0.00229 -0.01605 -0.06643 -0.08160 1.75815 D81 -0.13612 -0.00084 -0.01514 -0.07741 -0.09092 -0.22704 D82 -2.63898 0.00734 -0.02876 0.03025 0.00178 -2.63720 D83 -1.32247 0.00313 0.01367 0.04140 0.05442 -1.26805 D84 2.98484 -0.00001 0.01458 0.03042 0.04510 3.02994 D85 0.48198 0.00817 0.00096 0.13808 0.13780 0.61978 D86 0.64732 0.00214 -0.00069 0.00643 0.00590 0.65323 D87 2.52731 0.00743 -0.01040 0.07322 0.06248 2.58979 D88 -1.36508 -0.00355 -0.00052 -0.05031 -0.05006 -1.41513 D89 0.00000 0.00000 -0.00001 -0.00001 -0.00003 -0.00002 D90 1.91572 0.00235 -0.00585 0.02115 0.01523 1.93095 D91 -1.90281 -0.00491 0.00480 -0.09054 -0.08497 -1.98778 D92 -1.91568 -0.00235 0.00590 -0.02091 -0.01495 -1.93062 D93 0.00003 0.00000 0.00006 0.00025 0.00031 0.00035 D94 2.46469 -0.00725 0.01071 -0.11144 -0.09989 2.36480 D95 1.90277 0.00491 -0.00479 0.09067 0.08511 1.98788 D96 -2.46470 0.00726 -0.01063 0.11184 0.10037 -2.36433 D97 -0.00004 0.00000 0.00002 0.00015 0.00017 0.00012 D98 -0.64726 -0.00213 0.00072 -0.00638 -0.00582 -0.65309 D99 -2.52727 -0.00743 0.01034 -0.07347 -0.06278 -2.59006 D100 1.36521 0.00355 0.00050 0.05017 0.04990 1.41511 Item Value Threshold Converged? Maximum Force 0.085136 0.000015 NO RMS Force 0.011413 0.000010 NO Maximum Displacement 0.227087 0.000060 NO RMS Displacement 0.041266 0.000040 NO Predicted change in Energy=-3.976702D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.363151 -0.776969 -0.559125 2 6 0 -1.107893 -1.303951 0.145279 3 6 0 -1.108239 1.303626 0.145090 4 6 0 -2.363427 0.776137 -0.559116 5 1 0 -2.403371 -1.188012 -1.563966 6 1 0 -3.247882 -1.137126 -0.033011 7 1 0 -2.403805 1.187220 -1.563938 8 1 0 -3.248255 1.135950 -0.032937 9 1 0 -1.009675 2.380336 0.134533 10 1 0 -1.008754 -2.380616 0.135104 11 6 0 -0.844143 0.650735 1.470472 12 1 0 -0.398206 1.213600 2.274559 13 6 0 -0.844012 -0.650649 1.470551 14 1 0 -0.397974 -1.213225 2.274790 15 8 0 1.886199 0.000284 0.394104 16 6 0 1.392037 -1.142314 -0.216672 17 8 0 1.896549 -2.218755 -0.055623 18 6 0 1.392045 1.142561 -0.217256 19 8 0 1.896414 2.219120 -0.056522 20 6 0 0.126419 -0.762550 -0.912331 21 1 0 -0.136430 -1.330643 -1.789171 22 6 0 0.126246 0.762495 -0.912438 23 1 0 -0.136852 1.330353 -1.789358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532830 0.000000 3 C 2.529743 2.607576 0.000000 4 C 1.553105 2.529684 1.532857 0.000000 5 H 1.086406 2.147842 3.287324 2.206626 0.000000 6 H 1.090531 2.153874 3.250702 2.172469 1.749174 7 H 2.206658 3.287362 2.147748 1.086411 2.375232 8 H 2.172451 3.250543 2.153945 1.090528 2.908380 9 H 3.504516 3.685611 1.081264 2.210712 4.190512 10 H 2.210889 1.081268 3.685598 3.504592 2.500820 11 C 2.909466 2.376236 1.500883 2.538342 3.875564 12 H 3.981600 3.372766 2.246528 3.476087 4.952040 13 C 2.538371 1.500927 2.376100 2.909276 3.453788 14 H 3.476106 2.246560 3.372629 3.981405 4.331085 15 O 4.423770 3.275290 3.275265 4.423788 4.862766 16 C 3.788428 2.531162 3.516372 4.230985 4.027706 17 O 4.525186 3.147046 4.634242 5.231661 4.671921 18 C 4.231189 3.516609 2.531532 3.788760 4.652997 19 O 5.231926 4.634502 3.147493 4.525599 5.689384 20 C 2.514542 1.713237 2.628993 2.948161 2.646788 21 H 2.603431 2.164843 3.409567 3.303191 2.282561 22 C 2.948199 2.629080 1.713225 2.514656 3.260050 23 H 3.303133 3.409589 2.164809 2.603515 3.395596 6 7 8 9 10 6 H 0.000000 7 H 2.908400 0.000000 8 H 2.273077 1.749197 0.000000 9 H 4.172551 2.500385 2.566668 0.000000 10 H 2.566753 4.190748 4.172510 4.760952 0.000000 11 C 3.351846 3.453695 2.876705 2.191724 3.316534 12 H 4.355622 4.330957 3.667881 2.512943 4.227106 13 C 2.876795 3.875416 3.351537 3.316513 2.191653 14 H 3.667930 4.951901 4.355264 4.227121 2.512789 15 O 5.275881 4.862806 5.275862 3.757408 3.757196 16 C 4.643555 4.652986 5.172674 4.277924 2.724140 17 O 5.256957 5.689352 6.141952 5.443706 2.916053 18 C 5.172991 4.027906 4.643964 2.724720 4.277940 19 O 6.142371 4.672152 5.257512 2.916822 5.443739 20 C 3.507053 3.260097 3.970651 3.502052 2.236935 21 H 3.578083 3.395785 4.341877 4.270194 2.359285 22 C 3.970729 2.646886 3.507171 2.236934 3.502102 23 H 4.341857 2.282626 3.578217 2.359161 4.270253 11 12 13 14 15 11 C 0.000000 12 H 1.078069 0.000000 13 C 1.301384 2.078604 0.000000 14 H 2.078543 2.426825 1.078072 0.000000 15 O 3.006064 3.197930 3.006078 3.197973 0.000000 16 C 3.325956 3.868014 2.844006 3.068640 1.386641 17 O 4.251392 4.740961 3.506970 3.421513 2.264176 18 C 2.844443 3.069069 3.326296 3.868357 1.386631 19 O 3.507448 3.422030 4.251760 4.741331 2.264155 20 C 2.935493 3.786380 2.575342 3.261263 2.320670 21 H 3.879689 4.801625 3.404240 4.074060 3.260227 22 C 2.575346 3.261211 2.935475 3.786382 2.320657 23 H 3.404208 4.073986 3.879620 4.801590 3.260264 16 17 18 19 20 16 C 0.000000 17 O 1.199664 0.000000 18 C 2.284875 3.402807 0.000000 19 O 3.402834 4.437875 1.199668 0.000000 20 C 1.493302 2.447007 2.390478 3.571505 0.000000 21 H 2.201007 2.815481 3.305131 4.442448 1.077342 22 C 2.390526 3.571548 1.493310 2.447007 1.525045 23 H 3.305287 4.442603 2.200976 2.815457 2.284454 21 22 23 21 H 0.000000 22 C 2.284488 0.000000 23 H 2.660996 1.077345 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 -2.349909 -0.776271 -0.493160 2 6 0 -1.077146 -1.303695 0.178753 3 6 0 -1.076853 1.303881 0.179069 4 6 0 -2.349801 0.776834 -0.492848 5 1 0 -2.415962 -1.187107 -1.496718 6 1 0 -3.220959 -1.136318 0.055381 7 1 0 -2.415809 1.188125 -1.496228 8 1 0 -3.220769 1.136759 0.055896 9 1 0 -0.978326 2.380570 0.166194 10 1 0 -0.978566 -2.380382 0.165836 11 6 0 -0.779048 0.650667 1.497126 12 1 0 -0.312518 1.213266 2.289630 13 6 0 -0.779236 -0.650718 1.496953 14 1 0 -0.312879 -1.213559 2.289393 15 8 0 1.922660 -0.000234 0.351034 16 6 0 1.412730 -1.142592 -0.247098 17 8 0 1.920937 -2.219187 -0.099232 18 6 0 1.413287 1.142283 -0.247247 19 8 0 1.921874 2.218688 -0.099283 20 6 0 0.129798 -0.762385 -0.910031 21 1 0 -0.155570 -1.330242 -1.779956 22 6 0 0.129999 0.762660 -0.909843 23 1 0 -0.155339 1.330754 -1.779626 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2728424 0.9363154 0.6961629 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 837.4687502127 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 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= 0.999973 -0.000027 -0.007361 0.000036 Ang= -0.84 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RHF) = -609.068759712 A.U. after 16 cycles NFock= 16 Conv=0.40D-09 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007816882 -0.003423661 0.009439150 2 6 0.030599753 0.017987853 -0.026381756 3 6 0.030590900 -0.017938879 -0.026386831 4 6 -0.007778589 0.003411604 0.009418049 5 1 -0.001266926 0.002156128 0.000894984 6 1 0.003230902 0.000442884 -0.002868948 7 1 -0.001279782 -0.002167559 0.000892724 8 1 0.003239611 -0.000432418 -0.002864113 9 1 -0.005352282 -0.000946990 0.003557893 10 1 -0.005373900 0.000950082 0.003537652 11 6 0.004660319 0.033802539 -0.004217361 12 1 -0.008897679 0.001960731 0.001046872 13 6 0.004670788 -0.033812747 -0.004187775 14 1 -0.008897013 -0.001971065 0.001040255 15 8 0.003122914 -0.000015981 -0.028408524 16 6 0.025701939 -0.021770698 0.015670334 17 8 -0.020566150 0.045062948 -0.007309712 18 6 0.025620544 0.021822906 0.015777498 19 8 -0.020544125 -0.045077146 -0.007328194 20 6 -0.036125253 -0.013479594 0.032784522 21 1 0.014295614 0.007340904 -0.008413880 22 6 -0.036128964 0.013441462 0.032724529 23 1 0.014294263 -0.007343299 -0.008417368 ------------------------------------------------------------------- Cartesian Forces: Max 0.045077146 RMS 0.017558117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050070460 RMS 0.007182784 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -4.50D-02 DEPred=-3.98D-02 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 7.91D-01 DXNew= 2.4000D+00 2.3717D+00 Trust test= 1.13D+00 RLast= 7.91D-01 DXMaxT set to 2.37D+00 ITU= 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00312 0.00783 0.01075 0.01346 0.01551 Eigenvalues --- 0.02207 0.02245 0.02349 0.02419 0.02959 Eigenvalues --- 0.02963 0.03475 0.03578 0.04068 0.04184 Eigenvalues --- 0.04336 0.04631 0.04866 0.04919 0.05005 Eigenvalues --- 0.05595 0.06023 0.06050 0.06174 0.06328 Eigenvalues --- 0.06430 0.06832 0.07794 0.08558 0.08936 Eigenvalues --- 0.09125 0.10129 0.10282 0.13718 0.15102 Eigenvalues --- 0.15426 0.17233 0.17747 0.20778 0.24578 Eigenvalues --- 0.24806 0.25293 0.26704 0.28704 0.29652 Eigenvalues --- 0.30072 0.30951 0.31287 0.31315 0.31779 Eigenvalues --- 0.33419 0.33442 0.33448 0.33614 0.33701 Eigenvalues --- 0.34826 0.38303 0.39535 0.40065 0.42570 Eigenvalues --- 0.45686 0.81958 0.95130 RFO step: Lambda=-3.48798558D-02 EMin= 3.11921899D-03 Quartic linear search produced a step of 0.65888. Iteration 1 RMS(Cart)= 0.05796395 RMS(Int)= 0.00489150 Iteration 2 RMS(Cart)= 0.00612978 RMS(Int)= 0.00193998 Iteration 3 RMS(Cart)= 0.00002232 RMS(Int)= 0.00193982 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00193982 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89663 -0.00029 0.02495 -0.00174 0.02281 2.91944 R2 2.93494 -0.00213 0.01118 -0.01670 -0.00616 2.92878 R3 2.05301 -0.00234 -0.02306 -0.01361 -0.03660 2.01641 R4 2.06081 -0.00415 -0.02269 -0.02614 -0.04883 2.01198 R5 2.04330 -0.00147 -0.00865 -0.00782 -0.01648 2.02682 R6 2.83634 -0.00883 0.02724 -0.04822 -0.02022 2.81612 R7 3.23755 -0.02114 -0.21970 -0.00377 -0.22508 3.01246 R8 2.89668 -0.00028 0.02494 -0.00177 0.02277 2.91945 R9 2.04329 -0.00147 -0.00861 -0.00778 -0.01639 2.02690 R10 2.83626 -0.00882 0.02728 -0.04810 -0.02006 2.81620 R11 3.23753 -0.02115 -0.21965 -0.00392 -0.22518 3.01235 R12 2.05302 -0.00234 -0.02306 -0.01363 -0.03663 2.01639 R13 2.06080 -0.00415 -0.02271 -0.02616 -0.04887 2.01193 R14 4.31342 -0.00106 0.01405 0.00593 0.02081 4.33422 R15 4.31354 -0.00107 0.01398 0.00590 0.02070 4.33424 R16 2.03725 -0.00188 -0.00522 -0.00691 -0.01212 2.02513 R17 2.45926 0.02361 -0.01229 0.11751 0.10709 2.56635 R18 2.03726 -0.00188 -0.00520 -0.00691 -0.01211 2.02515 R19 2.62037 -0.01683 -0.04705 -0.09280 -0.14252 2.47785 R20 2.62035 -0.01683 -0.04702 -0.09276 -0.14244 2.47791 R21 2.26704 -0.05006 -0.02627 -0.08724 -0.11351 2.15353 R22 2.82193 0.00047 0.01867 0.00363 0.02301 2.84495 R23 2.26704 -0.05007 -0.02628 -0.08726 -0.11354 2.15350 R24 2.82195 0.00046 0.01861 0.00355 0.02288 2.84483 R25 2.03588 -0.00047 -0.00690 -0.00707 -0.01374 2.02215 R26 2.88192 -0.00744 0.03159 -0.05583 -0.02227 2.85964 R27 2.03589 -0.00047 -0.00691 -0.00707 -0.01375 2.02214 A1 1.92191 -0.00031 -0.01647 0.00384 -0.01422 1.90768 A2 1.90211 0.00041 -0.00269 0.00637 0.00409 1.90620 A3 1.90618 0.00052 0.01012 0.00378 0.01417 1.92035 A4 1.95881 -0.00230 0.00595 -0.02682 -0.02113 1.93768 A5 1.90722 0.00240 -0.00022 0.01950 0.01970 1.92692 A6 1.86631 -0.00068 0.00437 -0.00634 -0.00167 1.86463 A7 1.99664 -0.00178 -0.01197 -0.02037 -0.03687 1.95977 A8 1.98242 -0.00183 -0.02818 -0.00655 -0.04045 1.94196 A9 1.76977 0.00295 0.02514 0.00399 0.03030 1.80007 A10 2.01042 -0.00248 -0.02603 0.00359 -0.02815 1.98227 A11 1.81605 0.00326 0.02772 0.01859 0.04682 1.86286 A12 1.85548 0.00173 0.04099 0.00680 0.04977 1.90525 A13 1.99636 -0.00177 -0.01213 -0.02011 -0.03676 1.95959 A14 1.98240 -0.00184 -0.02817 -0.00658 -0.04047 1.94193 A15 1.76987 0.00294 0.02518 0.00391 0.03025 1.80012 A16 2.01059 -0.00248 -0.02595 0.00346 -0.02820 1.98239 A17 1.81606 0.00326 0.02772 0.01858 0.04681 1.86287 A18 1.85553 0.00173 0.04101 0.00677 0.04977 1.90530 A19 1.92195 -0.00031 -0.01647 0.00385 -0.01421 1.90774 A20 1.95885 -0.00231 0.00598 -0.02687 -0.02114 1.93771 A21 1.90720 0.00240 -0.00022 0.01953 0.01973 1.92692 A22 1.90195 0.00042 -0.00277 0.00654 0.00419 1.90613 A23 1.90625 0.00052 0.01015 0.00363 0.01405 1.92030 A24 1.86634 -0.00068 0.00439 -0.00636 -0.00168 1.86466 A25 1.64901 -0.00325 -0.02274 0.00108 -0.02220 1.62681 A26 1.64903 -0.00326 -0.02268 0.00098 -0.02223 1.62680 A27 2.09938 0.00112 -0.00324 0.01062 0.00767 2.10705 A28 2.02092 -0.00390 -0.01425 -0.01415 -0.03095 1.98997 A29 2.12001 0.00324 0.01071 0.02608 0.03744 2.15745 A30 2.02105 -0.00391 -0.01415 -0.01428 -0.03098 1.99007 A31 2.09936 0.00112 -0.00323 0.01061 0.00767 2.10703 A32 2.11990 0.00325 0.01060 0.02621 0.03747 2.15737 A33 1.93649 -0.00055 0.01144 0.03268 0.04018 1.97666 A34 2.12983 -0.00220 0.03170 0.00927 0.03847 2.16829 A35 1.87306 0.00507 -0.00552 0.03785 0.02926 1.90232 A36 2.27464 -0.00222 -0.02980 -0.03032 -0.06256 2.21208 A37 2.12980 -0.00219 0.03168 0.00934 0.03849 2.16830 A38 1.87304 0.00508 -0.00551 0.03792 0.02931 1.90236 A39 2.27462 -0.00222 -0.02982 -0.03030 -0.06260 2.21202 A40 1.81591 0.00625 0.01356 0.06410 0.07888 1.89478 A41 1.73150 0.00198 0.04425 0.00463 0.05058 1.78209 A42 1.89228 0.00273 0.00705 0.00991 0.01681 1.90908 A43 2.03961 -0.00073 -0.01599 -0.02490 -0.04883 1.99078 A44 1.82807 -0.00391 -0.01875 -0.00925 -0.03053 1.79753 A45 2.12613 -0.00343 -0.01402 -0.02273 -0.04078 2.08535 A46 1.70022 -0.00160 -0.03413 -0.00151 -0.03584 1.66438 A47 1.81629 0.00622 0.01381 0.06364 0.07867 1.89495 A48 1.89219 0.00274 0.00696 0.01004 0.01684 1.90903 A49 1.73147 0.00198 0.04421 0.00470 0.05061 1.78209 A50 1.82801 -0.00391 -0.01879 -0.00920 -0.03051 1.79750 A51 2.03955 -0.00073 -0.01604 -0.02484 -0.04882 1.99073 A52 2.12607 -0.00344 -0.01401 -0.02269 -0.04073 2.08534 A53 1.70026 -0.00160 -0.03409 -0.00156 -0.03585 1.66440 D1 -3.08338 -0.00033 -0.02750 -0.00110 -0.02767 -3.11105 D2 0.84241 0.00737 0.06578 0.02231 0.08590 0.92831 D3 -1.14062 0.00444 0.01437 0.01483 0.02852 -1.11210 D4 -0.92769 -0.00313 -0.03289 -0.02788 -0.06033 -0.98803 D5 2.99809 0.00457 0.06040 -0.00446 0.05324 3.05133 D6 1.01506 0.00164 0.00899 -0.01195 -0.00414 1.01092 D7 1.10545 -0.00341 -0.02356 -0.02979 -0.05196 1.05349 D8 -1.25195 0.00428 0.06972 -0.00637 0.06161 -1.19034 D9 3.04820 0.00135 0.01831 -0.01385 0.00423 3.05244 D10 0.00016 0.00000 0.00003 -0.00009 -0.00006 0.00010 D11 2.12229 -0.00125 -0.01111 -0.00733 -0.01832 2.10397 D12 -2.09367 -0.00195 -0.00215 -0.01911 -0.02087 -2.11454 D13 -2.12212 0.00125 0.01108 0.00735 0.01832 -2.10379 D14 0.00001 0.00001 -0.00005 0.00011 0.00006 0.00007 D15 2.06724 -0.00069 0.00891 -0.01167 -0.00249 2.06475 D16 2.09390 0.00195 0.00217 0.01909 0.02088 2.11477 D17 -2.06716 0.00070 -0.00896 0.01185 0.00261 -2.06455 D18 0.00007 0.00000 -0.00001 0.00007 0.00006 0.00013 D19 -0.52689 0.00222 0.02208 0.00801 0.03014 -0.49675 D20 1.60668 0.00058 0.00324 -0.00049 0.00135 1.60802 D21 -2.58533 0.00175 0.00916 0.00368 0.01210 -2.57323 D22 -0.89206 -0.00595 -0.07121 -0.01431 -0.08221 -0.97427 D23 2.55538 -0.00809 -0.04760 -0.09691 -0.14180 2.41358 D24 3.04011 0.00149 0.01755 0.02046 0.03706 3.07717 D25 0.20437 -0.00065 0.04116 -0.06214 -0.02253 0.18184 D26 1.03895 -0.00232 -0.02994 -0.00876 -0.03806 1.00089 D27 -1.79679 -0.00445 -0.00633 -0.09136 -0.09765 -1.89444 D28 3.05739 -0.00258 -0.00784 0.01249 0.00492 3.06231 D29 -1.11704 -0.00050 -0.00532 0.00895 0.00441 -1.11263 D30 1.11860 -0.00209 0.00440 -0.01008 -0.00559 1.11301 D31 -1.14878 -0.00216 -0.00248 -0.00136 -0.00427 -1.15304 D32 0.95998 -0.00007 0.00004 -0.00490 -0.00478 0.95520 D33 -3.08757 -0.00167 0.00975 -0.02393 -0.01477 -3.10234 D34 0.98106 -0.00254 -0.00157 0.01534 0.01504 0.99610 D35 3.08982 -0.00045 0.00095 0.01180 0.01452 3.10434 D36 -0.95773 -0.00204 0.01067 -0.00723 0.00453 -0.95320 D37 3.08314 0.00033 0.02744 0.00126 0.02777 3.11091 D38 0.92749 0.00313 0.03284 0.02798 0.06038 0.98787 D39 -1.10564 0.00342 0.02352 0.02990 0.05203 -1.05361 D40 -0.84271 -0.00736 -0.06585 -0.02210 -0.08575 -0.92846 D41 -2.99836 -0.00456 -0.06046 0.00461 -0.05315 -3.05151 D42 1.25169 -0.00427 -0.06978 0.00653 -0.06150 1.19019 D43 1.14042 -0.00444 -0.01439 -0.01470 -0.02841 1.11201 D44 -1.01523 -0.00164 -0.00900 0.01201 0.00419 -1.01104 D45 -3.04836 -0.00135 -0.01831 0.01393 -0.00416 -3.05252 D46 -2.55538 0.00808 0.04762 0.09686 0.14177 -2.41361 D47 0.89204 0.00594 0.07121 0.01427 0.08217 0.97422 D48 -0.20465 0.00066 -0.04127 0.06233 0.02260 -0.18205 D49 -3.04042 -0.00148 -0.01768 -0.02026 -0.03700 -3.07741 D50 1.79665 0.00446 0.00628 0.09145 0.09770 1.89434 D51 -1.03911 0.00232 0.02988 0.00885 0.03810 -1.00102 D52 -3.05736 0.00258 0.00784 -0.01254 -0.00497 -3.06233 D53 -1.11849 0.00209 -0.00437 0.00994 0.00548 -1.11301 D54 1.11702 0.00050 0.00530 -0.00894 -0.00442 1.11260 D55 1.14908 0.00215 0.00263 0.00106 0.00412 1.15320 D56 3.08794 0.00165 -0.00957 0.02355 0.01457 3.10252 D57 -0.95973 0.00006 0.00009 0.00466 0.00467 -0.95505 D58 -0.98099 0.00253 0.00160 -0.01547 -0.01513 -0.99611 D59 0.95788 0.00203 -0.01060 0.00701 -0.00467 0.95321 D60 -3.08979 0.00044 -0.00093 -0.01187 -0.01458 -3.10437 D61 -1.60652 -0.00059 -0.00319 0.00033 -0.00147 -1.60798 D62 0.52702 -0.00222 -0.02206 -0.00807 -0.03018 0.49683 D63 2.58547 -0.00176 -0.00914 -0.00384 -0.01224 2.57324 D64 -0.18679 0.00177 0.02899 -0.00310 0.02767 -0.15912 D65 0.18655 -0.00177 -0.02904 0.00322 -0.02759 0.15896 D66 0.00006 0.00000 0.00001 -0.00002 -0.00001 0.00005 D67 2.83190 0.00174 -0.02622 0.08055 0.05539 2.88728 D68 -2.83178 -0.00174 0.02625 -0.08062 -0.05542 -2.88721 D69 0.00006 0.00000 0.00002 -0.00005 -0.00003 0.00003 D70 2.85121 -0.00226 -0.02937 0.04883 0.02061 2.87182 D71 -0.39359 0.00361 -0.10857 0.19936 0.09180 -0.30179 D72 -2.85149 0.00229 0.02897 -0.04829 -0.02049 -2.87197 D73 0.39383 -0.00362 0.10872 -0.19960 -0.09189 0.30194 D74 -1.75870 -0.00612 0.05339 -0.14935 -0.09562 -1.85432 D75 2.63683 -0.01203 -0.00145 -0.18365 -0.18183 2.45500 D76 0.22646 -0.00214 0.05956 -0.11653 -0.05799 0.16847 D77 1.26808 0.00048 -0.03560 0.02189 -0.01384 1.25424 D78 -0.61958 -0.00542 -0.09045 -0.01240 -0.10005 -0.71963 D79 -3.02995 0.00446 -0.02944 0.05472 0.02380 -3.00616 D80 1.75815 0.00615 -0.05376 0.14994 0.09584 1.85399 D81 -0.22704 0.00217 -0.05991 0.11713 0.05824 -0.16880 D82 -2.63720 0.01204 0.00117 0.18406 0.18195 -2.45525 D83 -1.26805 -0.00049 0.03586 -0.02219 0.01379 -1.25426 D84 3.02994 -0.00447 0.02971 -0.05500 -0.02381 3.00614 D85 0.61978 0.00540 0.09079 0.01192 0.09990 0.71968 D86 0.65323 0.00050 0.00389 -0.00344 -0.00017 0.65306 D87 2.58979 0.00880 0.04117 0.06583 0.10347 2.69327 D88 -1.41513 -0.00280 -0.03298 -0.00802 -0.03915 -1.45428 D89 -0.00002 0.00000 -0.00002 0.00007 0.00005 0.00003 D90 1.93095 0.00637 0.01004 0.07186 0.08177 2.01271 D91 -1.98778 -0.00272 -0.05599 -0.00002 -0.05451 -2.04229 D92 -1.93062 -0.00638 -0.00985 -0.07216 -0.08187 -2.01250 D93 0.00035 -0.00002 0.00021 -0.00037 -0.00016 0.00019 D94 2.36480 -0.00911 -0.06582 -0.07224 -0.13644 2.22836 D95 1.98788 0.00272 0.05608 -0.00007 0.05452 2.04240 D96 -2.36433 0.00909 0.06613 0.07172 0.13623 -2.22810 D97 0.00012 0.00000 0.00011 -0.00016 -0.00005 0.00008 D98 -0.65309 -0.00051 -0.00384 0.00333 0.00012 -0.65297 D99 -2.59006 -0.00878 -0.04137 -0.06545 -0.10329 -2.69335 D100 1.41511 0.00280 0.03288 0.00816 0.03920 1.45431 Item Value Threshold Converged? Maximum Force 0.050070 0.000015 NO RMS Force 0.007183 0.000010 NO Maximum Displacement 0.278082 0.000060 NO RMS Displacement 0.056381 0.000040 NO Predicted change in Energy=-3.904099D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.349571 -0.775314 -0.548147 2 6 0 -1.058724 -1.285786 0.129973 3 6 0 -1.059009 1.285472 0.129732 4 6 0 -2.349773 0.774529 -0.548205 5 1 0 -2.398692 -1.158109 -1.542944 6 1 0 -3.203769 -1.146608 -0.032338 7 1 0 -2.399066 1.157266 -1.543009 8 1 0 -3.203980 1.145631 -0.032327 9 1 0 -0.995638 2.356189 0.128660 10 1 0 -0.994914 -2.356435 0.129223 11 6 0 -0.880896 0.679024 1.479322 12 1 0 -0.545337 1.272346 2.306250 13 6 0 -0.880785 -0.679030 1.479403 14 1 0 -0.545129 -1.272130 2.306467 15 8 0 1.966638 0.000292 0.250982 16 6 0 1.425767 -1.094876 -0.225847 17 8 0 1.896214 -2.129733 -0.145625 18 6 0 1.425547 1.095177 -0.226335 19 8 0 1.895724 2.130166 -0.146440 20 6 0 0.092404 -0.756684 -0.837600 21 1 0 -0.117484 -1.283436 -1.745091 22 6 0 0.092204 0.756574 -0.837752 23 1 0 -0.117893 1.283081 -1.745332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544899 0.000000 3 C 2.524263 2.571258 0.000000 4 C 1.549843 2.524209 1.544904 0.000000 5 H 1.067036 2.147199 3.250181 2.174164 0.000000 6 H 1.064693 2.155674 3.246732 2.164762 1.711786 7 H 2.174181 3.250213 2.147149 1.067029 2.315374 8 H 2.164744 3.246575 2.155625 1.064668 2.870134 9 H 3.478148 3.642521 1.072592 2.189400 4.136799 10 H 2.189491 1.072549 3.642471 3.478144 2.490526 11 C 2.895296 2.390156 1.490267 2.505511 3.848747 12 H 3.949146 3.397615 2.236350 3.413461 4.915112 13 C 2.505506 1.490227 2.390114 2.895160 3.415865 14 H 3.413452 2.236312 3.397584 3.949013 4.273951 15 O 4.457559 3.289598 3.289519 4.457527 4.859647 16 C 3.802521 2.517091 3.459278 4.225315 4.045395 17 O 4.474725 3.085427 4.524686 5.159962 4.619824 18 C 4.225378 3.459414 2.517144 3.802559 4.629855 19 O 5.160011 4.524809 3.085487 4.474752 5.586142 20 C 2.459141 1.594128 2.536116 2.896997 2.619964 21 H 2.583229 2.098047 3.316732 3.263566 2.293573 22 C 2.897036 2.536210 1.594067 2.459148 3.219918 23 H 3.263530 3.316777 2.097992 2.583220 3.347001 6 7 8 9 10 6 H 0.000000 7 H 2.870106 0.000000 8 H 2.292239 1.711778 0.000000 9 H 4.143832 2.490281 2.523518 0.000000 10 H 2.523653 4.136919 4.143735 4.712624 0.000000 11 C 3.318703 3.415851 2.810609 2.156464 3.324121 12 H 4.288075 4.273914 3.543075 2.473739 4.255540 13 C 2.810737 3.848653 3.318426 3.324192 2.156316 14 H 3.543180 4.915028 4.287774 4.255643 2.473543 15 O 5.303655 4.859667 5.303523 3.786858 3.786790 16 C 4.633866 4.629946 5.147026 4.230689 2.752689 17 O 5.195112 5.586275 6.062411 5.344299 2.912998 18 C 5.147213 4.045386 4.633865 2.752873 4.230683 19 O 6.062598 4.619758 5.195124 2.913201 5.344284 20 C 3.415442 3.219973 3.890170 3.436200 2.162455 21 H 3.532335 3.347159 4.284901 4.186760 2.331150 22 C 3.890274 2.619994 3.415392 2.162434 3.436232 23 H 4.284900 2.293581 3.532310 2.331060 4.186789 11 12 13 14 15 11 C 0.000000 12 H 1.071653 0.000000 13 C 1.358055 2.145710 0.000000 14 H 2.145673 2.544476 1.071666 0.000000 15 O 3.174579 3.486011 3.174637 3.486123 0.000000 16 C 3.372687 3.987544 2.898446 3.213793 1.311221 17 O 4.271055 4.852526 3.529445 3.564883 2.167778 18 C 2.898643 3.213994 3.372910 3.987831 1.311254 19 O 3.529665 3.565154 4.271294 4.852848 2.167795 20 C 2.894253 3.795717 2.514285 3.249198 2.295817 21 H 3.851089 4.809203 3.368277 4.074079 3.158453 22 C 2.514313 3.249188 2.894283 3.795780 2.295824 23 H 3.368301 4.074081 3.851078 4.809231 3.158494 16 17 18 19 20 16 C 0.000000 17 O 1.139598 0.000000 18 C 2.190054 3.260075 0.000000 19 O 3.260071 4.259899 1.139583 0.000000 20 C 1.505480 2.370194 2.362267 3.473265 0.000000 21 H 2.173770 2.707303 3.216421 4.273332 1.070074 22 C 2.362347 3.473364 1.505419 2.370095 1.513258 23 H 3.216582 4.273522 2.173675 2.707150 2.242508 21 22 23 21 H 0.000000 22 C 2.242515 0.000000 23 H 2.566517 1.070071 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 -2.325680 -0.774792 -0.550838 2 6 0 -1.042339 -1.285617 0.141123 3 6 0 -1.042186 1.285641 0.141380 4 6 0 -2.325618 0.775051 -0.550595 5 1 0 -2.364088 -1.157386 -1.546183 6 1 0 -3.185477 -1.146040 -0.044383 7 1 0 -2.364070 1.157988 -1.545800 8 1 0 -3.185300 1.146199 -0.043927 9 1 0 -0.978626 2.356347 0.141204 10 1 0 -0.978706 -2.356277 0.140855 11 6 0 -0.878803 0.678902 1.492702 12 1 0 -0.552119 1.272006 2.323331 13 6 0 -0.878923 -0.679152 1.492519 14 1 0 -0.552345 -1.272470 2.323054 15 8 0 1.981753 -0.000082 0.295141 16 6 0 1.445892 -1.095064 -0.187731 17 8 0 1.915267 -2.130017 -0.102621 18 6 0 1.446048 1.094989 -0.187794 19 8 0 1.915508 2.129881 -0.102609 20 6 0 0.119290 -0.756526 -0.813823 21 1 0 -0.080847 -1.283065 -1.723636 22 6 0 0.119348 0.756733 -0.813681 23 1 0 -0.080818 1.283451 -1.723381 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3396609 0.9364568 0.7075607 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 849.5416842766 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.39D-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= 0.999942 -0.000002 0.010781 -0.000046 Ang= -1.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RHF) = -609.084842851 A.U. after 15 cycles NFock= 15 Conv=0.67D-09 -V/T= 1.9999 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 0.008681370 0.007698244 0.010512683 2 6 0.003257487 0.008079940 -0.019086654 3 6 0.003246566 -0.008037246 -0.019050210 4 6 0.008707998 -0.007703039 0.010504049 5 1 -0.000691788 -0.004747399 -0.012671216 6 1 -0.011084561 -0.005065059 0.007817929 7 1 -0.000700858 0.004743111 -0.012678554 8 1 -0.011101049 0.005070309 0.007826121 9 1 -0.003054956 0.007019388 0.002535823 10 1 -0.003062284 -0.007050717 0.002521014 11 6 0.008679583 -0.045722706 0.001659180 12 1 -0.006351500 0.000927532 0.005256217 13 6 0.008682197 0.045733723 0.001707344 14 1 -0.006353451 -0.000927374 0.005247255 15 8 0.050696024 0.000032696 0.026886562 16 6 -0.058925709 0.034509872 -0.029303092 17 8 0.042785176 -0.081427001 0.012072851 18 6 -0.058930308 -0.034548927 -0.029215778 19 8 0.042801659 0.081469123 0.012034634 20 6 -0.020256543 -0.007908167 0.020805561 21 1 0.011619939 0.003038817 -0.013069505 22 6 -0.020260271 0.007856120 0.020762150 23 1 0.011615279 -0.003041242 -0.013074365 ------------------------------------------------------------------- Cartesian Forces: Max 0.081469123 RMS 0.024304023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.092494724 RMS 0.011823813 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.61D-02 DEPred=-3.90D-02 R= 4.12D-01 Trust test= 4.12D-01 RLast= 7.82D-01 DXMaxT set to 2.37D+00 ITU= 0 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00286 0.00798 0.01068 0.01328 0.01546 Eigenvalues --- 0.02194 0.02207 0.02375 0.02434 0.02965 Eigenvalues --- 0.02991 0.03446 0.03667 0.04278 0.04433 Eigenvalues --- 0.04524 0.04730 0.04870 0.05164 0.05330 Eigenvalues --- 0.05452 0.05880 0.05996 0.06113 0.06332 Eigenvalues --- 0.06381 0.06701 0.07950 0.08171 0.08812 Eigenvalues --- 0.09063 0.09827 0.09943 0.13939 0.15332 Eigenvalues --- 0.15601 0.17073 0.20356 0.24191 0.24257 Eigenvalues --- 0.24983 0.25665 0.28469 0.29676 0.29979 Eigenvalues --- 0.30951 0.31117 0.31268 0.31561 0.32970 Eigenvalues --- 0.33420 0.33457 0.33493 0.33614 0.33682 Eigenvalues --- 0.36858 0.39180 0.39897 0.42254 0.42813 Eigenvalues --- 0.45220 0.95130 1.13780 RFO step: Lambda=-3.54330263D-02 EMin= 2.86264247D-03 Quartic linear search produced a step of -0.30056. Iteration 1 RMS(Cart)= 0.03051670 RMS(Int)= 0.00673553 Iteration 2 RMS(Cart)= 0.01011958 RMS(Int)= 0.00057509 Iteration 3 RMS(Cart)= 0.00001743 RMS(Int)= 0.00057464 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00057464 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91944 -0.00475 -0.00685 0.00865 0.00181 2.92125 R2 2.92878 -0.00503 0.00185 -0.00082 0.00120 2.92998 R3 2.01641 0.01435 0.01100 0.02173 0.03286 2.04927 R4 2.01198 0.01445 0.01468 0.01977 0.03445 2.04643 R5 2.02682 0.00685 0.00495 0.01221 0.01716 2.04399 R6 2.81612 0.01101 0.00608 0.08709 0.09351 2.90963 R7 3.01246 -0.00706 0.06765 -0.33534 -0.26837 2.74409 R8 2.91945 -0.00474 -0.00684 0.00868 0.00186 2.92130 R9 2.02690 0.00682 0.00493 0.01217 0.01710 2.04400 R10 2.81620 0.01098 0.00603 0.08703 0.09340 2.90959 R11 3.01235 -0.00705 0.06768 -0.33527 -0.26827 2.74408 R12 2.01639 0.01435 0.01101 0.02173 0.03288 2.04927 R13 2.01193 0.01447 0.01469 0.01980 0.03449 2.04642 R14 4.33422 0.00377 -0.00625 0.04480 0.03877 4.37300 R15 4.33424 0.00377 -0.00622 0.04467 0.03867 4.37291 R16 2.02513 0.00258 0.00364 0.00336 0.00700 2.03213 R17 2.56635 -0.03390 -0.03219 -0.07253 -0.10387 2.46249 R18 2.02515 0.00257 0.00364 0.00335 0.00699 2.03214 R19 2.47785 0.04177 0.04284 0.05544 0.09816 2.57601 R20 2.47791 0.04174 0.04281 0.05539 0.09809 2.57600 R21 2.15353 0.09246 0.03412 0.05146 0.08558 2.23911 R22 2.84495 0.01005 -0.00692 0.02327 0.01638 2.86133 R23 2.15350 0.09249 0.03413 0.05149 0.08561 2.23911 R24 2.84483 0.01009 -0.00688 0.02332 0.01647 2.86130 R25 2.02215 0.00721 0.00413 0.01457 0.01860 2.04075 R26 2.85964 0.01536 0.00669 0.10604 0.11186 2.97150 R27 2.02214 0.00721 0.00413 0.01458 0.01861 2.04076 A1 1.90768 -0.00016 0.00428 -0.01898 -0.01489 1.89279 A2 1.90620 -0.00128 -0.00123 -0.00775 -0.00901 1.89719 A3 1.92035 0.00053 -0.00426 0.01288 0.00866 1.92901 A4 1.93768 0.00081 0.00635 0.00109 0.00791 1.94559 A5 1.92692 -0.00131 -0.00592 0.00397 -0.00228 1.92464 A6 1.86463 0.00144 0.00050 0.00958 0.01009 1.87473 A7 1.95977 -0.00282 0.01108 -0.03741 -0.02842 1.93135 A8 1.94196 -0.00320 0.01216 -0.06401 -0.05345 1.88851 A9 1.80007 0.00433 -0.00911 0.05983 0.05099 1.85105 A10 1.98227 0.00284 0.00846 -0.03725 -0.03010 1.95217 A11 1.86286 -0.00029 -0.01407 0.04970 0.03584 1.89870 A12 1.90525 -0.00053 -0.01496 0.04824 0.03435 1.93960 A13 1.95959 -0.00281 0.01105 -0.03747 -0.02851 1.93108 A14 1.94193 -0.00320 0.01217 -0.06400 -0.05344 1.88849 A15 1.80012 0.00432 -0.00909 0.05981 0.05098 1.85110 A16 1.98239 0.00283 0.00848 -0.03722 -0.03006 1.95233 A17 1.86287 -0.00028 -0.01407 0.04972 0.03586 1.89873 A18 1.90530 -0.00053 -0.01496 0.04824 0.03435 1.93965 A19 1.90774 -0.00016 0.00427 -0.01896 -0.01488 1.89286 A20 1.93771 0.00080 0.00635 0.00108 0.00790 1.94561 A21 1.92692 -0.00130 -0.00593 0.00396 -0.00229 1.92464 A22 1.90613 -0.00127 -0.00126 -0.00777 -0.00905 1.89708 A23 1.92030 0.00053 -0.00422 0.01288 0.00870 1.92900 A24 1.86466 0.00144 0.00050 0.00959 0.01010 1.87477 A25 1.62681 -0.00077 0.00667 -0.03970 -0.03325 1.59356 A26 1.62680 -0.00077 0.00668 -0.03968 -0.03321 1.59358 A27 2.10705 0.00094 -0.00231 0.00954 0.00747 2.11452 A28 1.98997 0.00309 0.00930 -0.01905 -0.00979 1.98018 A29 2.15745 -0.00281 -0.01125 0.01494 0.00384 2.16129 A30 1.99007 0.00308 0.00931 -0.01904 -0.00977 1.98030 A31 2.10703 0.00094 -0.00231 0.00953 0.00746 2.11449 A32 2.15737 -0.00280 -0.01126 0.01494 0.00383 2.16120 A33 1.97666 -0.01005 -0.01208 -0.01594 -0.02866 1.94800 A34 2.16829 -0.00729 -0.01156 -0.01789 -0.02956 2.13873 A35 1.90232 -0.00106 -0.00879 0.00696 -0.00244 1.89987 A36 2.21208 0.00838 0.01880 0.00977 0.02844 2.24051 A37 2.16830 -0.00730 -0.01157 -0.01790 -0.02959 2.13871 A38 1.90236 -0.00107 -0.00881 0.00693 -0.00249 1.89987 A39 2.21202 0.00840 0.01881 0.00981 0.02848 2.24050 A40 1.89478 0.00147 -0.02371 0.05709 0.03395 1.92873 A41 1.78209 0.00466 -0.01520 0.08514 0.07044 1.85253 A42 1.90908 -0.00348 -0.00505 0.00298 -0.00262 1.90647 A43 1.99078 -0.00676 0.01468 -0.06130 -0.04780 1.94299 A44 1.79753 0.00652 0.00918 -0.00825 0.00064 1.79817 A45 2.08535 -0.00246 0.01226 -0.06219 -0.05008 2.03527 A46 1.66438 -0.00230 0.01077 -0.05270 -0.04270 1.62168 A47 1.89495 0.00146 -0.02364 0.05713 0.03406 1.92901 A48 1.90903 -0.00347 -0.00506 0.00296 -0.00265 1.90639 A49 1.78209 0.00466 -0.01521 0.08510 0.07039 1.85248 A50 1.79750 0.00652 0.00917 -0.00823 0.00065 1.79814 A51 1.99073 -0.00675 0.01467 -0.06129 -0.04779 1.94294 A52 2.08534 -0.00247 0.01224 -0.06221 -0.05012 2.03523 A53 1.66440 -0.00230 0.01078 -0.05264 -0.04264 1.62176 D1 -3.11105 -0.00269 0.00832 -0.04936 -0.04114 3.13100 D2 0.92831 -0.00155 -0.02582 0.08553 0.05822 0.98653 D3 -1.11210 -0.00186 -0.00857 0.02543 0.01625 -1.09585 D4 -0.98803 -0.00260 0.01813 -0.06474 -0.04611 -1.03413 D5 3.05133 -0.00146 -0.01600 0.07016 0.05325 3.10458 D6 1.01092 -0.00177 0.00124 0.01005 0.01128 1.02221 D7 1.05349 -0.00130 0.01562 -0.05026 -0.03421 1.01927 D8 -1.19034 -0.00016 -0.01852 0.08463 0.06515 -1.12520 D9 3.05244 -0.00048 -0.00127 0.02453 0.02318 3.07561 D10 0.00010 0.00000 0.00002 0.00000 0.00002 0.00012 D11 2.10397 -0.00119 0.00551 -0.02136 -0.01594 2.08804 D12 -2.11454 0.00027 0.00627 -0.00624 0.00022 -2.11432 D13 -2.10379 0.00119 -0.00551 0.02135 0.01592 -2.08787 D14 0.00007 0.00000 -0.00002 -0.00002 -0.00003 0.00004 D15 2.06475 0.00146 0.00075 0.01510 0.01612 2.08087 D16 2.11477 -0.00028 -0.00627 0.00623 -0.00023 2.11454 D17 -2.06455 -0.00146 -0.00079 -0.01513 -0.01618 -2.08073 D18 0.00013 0.00000 -0.00002 -0.00001 -0.00003 0.00010 D19 -0.49675 0.00142 -0.00906 0.02797 0.01864 -0.47811 D20 1.60802 0.00089 -0.00040 -0.00001 -0.00074 1.60728 D21 -2.57323 0.00066 -0.00364 0.01142 0.00753 -2.56570 D22 -0.97427 -0.00040 0.02471 -0.09157 -0.06615 -1.04043 D23 2.41358 -0.00515 0.04262 -0.11636 -0.07305 2.34054 D24 3.07717 0.00384 -0.01114 0.04553 0.03383 3.11100 D25 0.18184 -0.00091 0.00677 0.02075 0.02693 0.20878 D26 1.00089 0.00276 0.01144 -0.02685 -0.01574 0.98515 D27 -1.89444 -0.00199 0.02935 -0.05163 -0.02263 -1.91707 D28 3.06231 0.00615 -0.00148 0.01117 0.00905 3.07136 D29 -1.11263 0.00148 -0.00132 0.01072 0.00966 -1.10298 D30 1.11301 -0.00050 0.00168 -0.00988 -0.00808 1.10493 D31 -1.15304 0.00488 0.00128 0.01829 0.01917 -1.13387 D32 0.95520 0.00021 0.00144 0.01783 0.01978 0.97497 D33 -3.10234 -0.00177 0.00444 -0.00277 0.00204 -3.10030 D34 0.99610 0.00782 -0.00452 0.03186 0.02674 1.02284 D35 3.10434 0.00315 -0.00436 0.03140 0.02735 3.13169 D36 -0.95320 0.00117 -0.00136 0.01080 0.00961 -0.94359 D37 3.11091 0.00269 -0.00835 0.04931 0.04105 -3.13122 D38 0.98787 0.00260 -0.01815 0.06470 0.04604 1.03391 D39 -1.05361 0.00130 -0.01564 0.05022 0.03414 -1.01947 D40 -0.92846 0.00155 0.02577 -0.08555 -0.05828 -0.98675 D41 -3.05151 0.00146 0.01598 -0.07016 -0.05329 -3.10480 D42 1.19019 0.00017 0.01848 -0.08464 -0.06519 1.12500 D43 1.11201 0.00186 0.00854 -0.02545 -0.01631 1.09571 D44 -1.01104 0.00177 -0.00126 -0.01006 -0.01131 -1.02235 D45 -3.05252 0.00048 0.00125 -0.02454 -0.02321 -3.07573 D46 -2.41361 0.00514 -0.04261 0.11631 0.07300 -2.34061 D47 0.97422 0.00040 -0.02470 0.09152 0.06611 1.04033 D48 -0.18205 0.00091 -0.00679 -0.02084 -0.02705 -0.20910 D49 -3.07741 -0.00384 0.01112 -0.04563 -0.03394 -3.11136 D50 1.89434 0.00199 -0.02936 0.05160 0.02258 1.91693 D51 -1.00102 -0.00276 -0.01145 0.02681 0.01569 -0.98533 D52 -3.06233 -0.00616 0.00149 -0.01118 -0.00904 -3.07138 D53 -1.11301 0.00050 -0.00165 0.00991 0.00814 -1.10487 D54 1.11260 -0.00148 0.00133 -0.01077 -0.00970 1.10290 D55 1.15320 -0.00489 -0.00124 -0.01822 -0.01907 1.13413 D56 3.10252 0.00177 -0.00438 0.00287 -0.00188 3.10064 D57 -0.95505 -0.00021 -0.00140 -0.01781 -0.01972 -0.97478 D58 -0.99611 -0.00782 0.00455 -0.03186 -0.02672 -1.02283 D59 0.95321 -0.00117 0.00140 -0.01076 -0.00953 0.94367 D60 -3.10437 -0.00315 0.00438 -0.03144 -0.02737 -3.13174 D61 -1.60798 -0.00089 0.00044 0.00003 0.00080 -1.60719 D62 0.49683 -0.00142 0.00907 -0.02794 -0.01861 0.47823 D63 2.57324 -0.00066 0.00368 -0.01139 -0.00747 2.56576 D64 -0.15912 0.00350 -0.00832 0.07418 0.06528 -0.09385 D65 0.15896 -0.00349 0.00829 -0.07421 -0.06532 0.09364 D66 0.00005 0.00000 0.00000 0.00002 0.00002 0.00007 D67 2.88728 0.00554 -0.01665 0.02455 0.00764 2.89492 D68 -2.88721 -0.00554 0.01666 -0.02451 -0.00759 -2.89479 D69 0.00003 0.00000 0.00001 0.00002 0.00002 0.00005 D70 2.87182 0.00278 -0.00619 -0.02031 -0.02674 2.84507 D71 -0.30179 0.00418 -0.02759 -0.05684 -0.08407 -0.38587 D72 -2.87197 -0.00277 0.00616 0.02024 0.02664 -2.84533 D73 0.30194 -0.00419 0.02762 0.05687 0.08414 0.38608 D74 -1.85432 -0.00056 0.02874 0.00945 0.03817 -1.81614 D75 2.45500 -0.00345 0.05465 -0.09694 -0.04201 2.41298 D76 0.16847 -0.00073 0.01743 0.03278 0.05018 0.21865 D77 1.25424 0.00051 0.00416 -0.02888 -0.02489 1.22935 D78 -0.71963 -0.00238 0.03007 -0.13527 -0.10507 -0.82471 D79 -3.00616 0.00034 -0.00715 -0.00555 -0.01288 -3.01904 D80 1.85399 0.00058 -0.02880 -0.00954 -0.03832 1.81566 D81 -0.16880 0.00074 -0.01751 -0.03287 -0.05035 -0.21915 D82 -2.45525 0.00346 -0.05469 0.09683 0.04187 -2.41338 D83 -1.25426 -0.00052 -0.00414 0.02890 0.02493 -1.22934 D84 3.00614 -0.00035 0.00716 0.00557 0.01290 3.01904 D85 0.71968 0.00236 -0.03003 0.13527 0.10512 0.82480 D86 0.65306 -0.00332 0.00005 -0.02270 -0.02327 0.62979 D87 2.69327 -0.00189 -0.03110 0.06853 0.03614 2.72941 D88 -1.45428 -0.00105 0.01177 -0.05698 -0.04364 -1.49792 D89 0.00003 0.00000 -0.00002 0.00000 -0.00002 0.00002 D90 2.01271 0.00345 -0.02458 0.06232 0.03813 2.05085 D91 -2.04229 -0.00171 0.01638 -0.07364 -0.05671 -2.09901 D92 -2.01250 -0.00345 0.02461 -0.06227 -0.03805 -2.05055 D93 0.00019 -0.00001 0.00005 0.00005 0.00010 0.00028 D94 2.22836 -0.00517 0.04101 -0.13591 -0.09475 2.13362 D95 2.04240 0.00171 -0.01639 0.07373 0.05680 2.09920 D96 -2.22810 0.00516 -0.04094 0.13605 0.09495 -2.13315 D97 0.00008 0.00000 0.00001 0.00009 0.00010 0.00018 D98 -0.65297 0.00332 -0.00004 0.02273 0.02331 -0.62966 D99 -2.69335 0.00190 0.03105 -0.06854 -0.03620 -2.72955 D100 1.45431 0.00105 -0.01178 0.05693 0.04357 1.49788 Item Value Threshold Converged? Maximum Force 0.092495 0.000015 NO RMS Force 0.011824 0.000010 NO Maximum Displacement 0.116496 0.000060 NO RMS Displacement 0.032145 0.000040 NO Predicted change in Energy=-3.123738D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.337276 -0.775641 -0.547771 2 6 0 -1.008393 -1.264647 0.072409 3 6 0 -1.008694 1.264348 0.072230 4 6 0 -2.337503 0.774836 -0.547780 5 1 0 -2.418399 -1.172643 -1.553649 6 1 0 -3.181032 -1.151004 0.017827 7 1 0 -2.418783 1.171825 -1.553651 8 1 0 -3.181313 1.149948 0.017894 9 1 0 -0.975824 2.345149 0.099217 10 1 0 -0.974972 -2.345415 0.099771 11 6 0 -0.879730 0.651569 1.478827 12 1 0 -0.583465 1.250369 2.321480 13 6 0 -0.879629 -0.651522 1.478895 14 1 0 -0.583295 -1.250107 2.321681 15 8 0 1.955439 0.000300 0.296710 16 6 0 1.405655 -1.127392 -0.236456 17 8 0 1.918968 -2.191380 -0.144860 18 6 0 1.405554 1.127662 -0.237037 19 8 0 1.918669 2.191778 -0.145760 20 6 0 0.044641 -0.786274 -0.805601 21 1 0 -0.115386 -1.270123 -1.757704 22 6 0 0.044460 0.786179 -0.805735 23 1 0 -0.115852 1.269792 -1.757916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545859 0.000000 3 C 2.512187 2.528995 0.000000 4 C 1.550476 2.512102 1.545887 0.000000 5 H 1.084427 2.154216 3.251104 2.193397 0.000000 6 H 1.082923 2.176294 3.248990 2.177225 1.746887 7 H 2.193413 3.251102 2.154158 1.084428 2.344468 8 H 2.177215 3.248818 2.176307 1.082918 2.906237 9 H 3.465758 3.610043 1.081638 2.176847 4.145824 10 H 2.177011 1.081631 3.610026 3.465801 2.488509 11 C 2.875495 2.380431 1.539690 2.499487 3.858908 12 H 3.925961 3.400616 2.289135 3.396385 4.924895 13 C 2.499503 1.539710 2.380320 2.875292 3.440306 14 H 3.396370 2.289137 3.400512 3.925742 4.288566 15 O 4.443268 3.230279 3.230215 4.443244 4.891839 16 C 3.772291 2.437594 3.412446 4.210300 4.044804 17 O 4.503585 3.078228 4.534357 5.203684 4.672823 18 C 4.210451 3.412630 2.437811 3.772470 4.652687 19 O 5.203869 4.534552 3.078490 4.503815 5.666714 20 C 2.395855 1.452110 2.466810 2.859746 2.602965 21 H 2.577837 2.036370 3.251184 3.253241 2.314090 22 C 2.859807 2.466886 1.452103 2.395917 3.234508 23 H 3.253148 3.251169 2.036328 2.577818 3.362877 6 7 8 9 10 6 H 0.000000 7 H 2.906217 0.000000 8 H 2.300952 1.746907 0.000000 9 H 4.134327 2.488131 2.509841 0.000000 10 H 2.509987 4.146007 4.134272 4.690565 0.000000 11 C 3.267993 3.440243 2.771279 2.186497 3.300422 12 H 4.221464 4.288496 3.473529 2.508175 4.244871 13 C 2.771400 3.858746 3.267655 3.300425 2.186401 14 H 3.473587 4.924730 4.221066 4.244914 2.507986 15 O 5.271300 4.891842 5.271209 3.758939 3.758786 16 C 4.593791 4.652712 5.127499 4.224058 2.695184 17 O 5.207577 5.666739 6.099494 5.386975 2.908344 18 C 5.127772 4.044870 4.594000 2.695608 4.224052 19 O 6.099828 4.672895 5.207879 2.908887 5.386981 20 C 3.349034 3.234530 3.851477 3.415531 2.071288 21 H 3.544698 3.363091 4.290617 4.154359 2.312003 22 C 3.851589 2.603011 3.349075 2.071306 3.415563 23 H 4.290553 2.314047 3.544702 2.311902 4.154373 11 12 13 14 15 11 C 0.000000 12 H 1.075359 0.000000 13 C 1.303091 2.101154 0.000000 14 H 2.101107 2.500476 1.075364 0.000000 15 O 3.140021 3.479712 3.140070 3.479827 0.000000 16 C 3.365990 4.019127 2.896792 3.242691 1.363165 17 O 4.307138 4.918398 3.583279 3.637463 2.236018 18 C 2.897133 3.243033 3.366301 4.019496 1.363160 19 O 3.583652 3.637883 4.307473 4.918807 2.236002 20 C 2.853150 3.784318 2.468067 3.223250 2.341994 21 H 3.840867 4.817854 3.382648 4.106181 3.181652 22 C 2.468091 3.223234 2.853149 3.784346 2.341971 23 H 3.382634 4.106155 3.840800 4.817832 3.181720 16 17 18 19 20 16 C 0.000000 17 O 1.184884 0.000000 18 C 2.255055 3.359782 0.000000 19 O 3.359806 4.383158 1.184888 0.000000 20 C 1.514149 2.433928 2.416299 3.579967 0.000000 21 H 2.155953 2.754738 3.221034 4.326719 1.079916 22 C 2.416337 3.579999 1.514135 2.433913 1.572453 23 H 3.221229 4.326911 2.155911 2.754702 2.271578 21 22 23 21 H 0.000000 22 C 2.271601 0.000000 23 H 2.539915 1.079921 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 -2.319881 -0.775021 -0.531511 2 6 0 -0.992876 -1.264433 0.092359 3 6 0 -0.992636 1.264562 0.092673 4 6 0 -2.319777 0.775455 -0.531218 5 1 0 -2.398222 -1.171811 -1.537694 6 1 0 -3.165326 -1.150314 0.031607 7 1 0 -2.398104 1.172657 -1.537239 8 1 0 -3.165115 1.150638 0.032122 9 1 0 -0.959612 2.345351 0.119965 10 1 0 -0.959764 -2.345213 0.119606 11 6 0 -0.867813 0.651482 1.499512 12 1 0 -0.573823 1.250054 2.343123 13 6 0 -0.867990 -0.651609 1.499326 14 1 0 -0.574187 -1.250422 2.342837 15 8 0 1.970575 -0.000164 0.325354 16 6 0 1.422072 -1.127635 -0.209597 17 8 0 1.934895 -2.191750 -0.116745 18 6 0 1.422455 1.127420 -0.209738 19 8 0 1.935535 2.191408 -0.116791 20 6 0 0.062759 -0.786114 -0.782552 21 1 0 -0.094657 -1.269744 -1.735202 22 6 0 0.062915 0.786339 -0.782380 23 1 0 -0.094580 1.270171 -1.734920 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3107107 0.9439857 0.7022988 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 846.6550707850 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 6.92D-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= 0.999996 0.000002 -0.002759 0.000027 Ang= 0.32 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RHF) = -609.088031339 A.U. after 15 cycles NFock= 15 Conv=0.64D-09 -V/T= 2.0008 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 -0.001450373 0.000732772 0.002227446 2 6 -0.052865950 -0.022081008 0.046301533 3 6 -0.052880237 0.022110417 0.046304458 4 6 -0.001423593 -0.000739883 0.002212175 5 1 -0.001955080 0.000328107 -0.001132660 6 1 0.000982425 -0.001447584 0.000000165 7 1 -0.001965338 -0.000333936 -0.001134245 8 1 0.000982969 0.001453036 0.000001612 9 1 -0.002610477 0.001596038 0.002920496 10 1 -0.002630578 -0.001600080 0.002902162 11 6 0.012290376 0.025026652 -0.014069436 12 1 -0.008163624 0.001818894 0.001606241 13 6 0.012299421 -0.025032892 -0.014034164 14 1 -0.008161774 -0.001824617 0.001600600 15 8 0.011777333 -0.000011338 -0.017625957 16 6 0.004786086 -0.013989512 0.009251127 17 8 -0.007805993 0.020763914 -0.001867360 18 6 0.004736264 0.014031779 0.009348410 19 8 -0.007790213 -0.020773739 -0.001891176 20 6 0.041896877 0.030823357 -0.029686080 21 1 0.009029598 0.005772036 -0.006744130 22 6 0.041892847 -0.030847480 -0.029746955 23 1 0.009029033 -0.005774935 -0.006744261 ------------------------------------------------------------------- Cartesian Forces: Max 0.052880237 RMS 0.018085441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.057562182 RMS 0.007728892 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -3.19D-03 DEPred=-3.12D-02 R= 1.02D-01 Trust test= 1.02D-01 RLast= 6.63D-01 DXMaxT set to 2.37D+00 ITU= 0 0 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00817 0.00826 0.01075 0.01575 0.01853 Eigenvalues --- 0.02163 0.02192 0.02442 0.02736 0.02990 Eigenvalues --- 0.03009 0.03431 0.03634 0.04280 0.04373 Eigenvalues --- 0.04607 0.04896 0.04966 0.05265 0.05431 Eigenvalues --- 0.05466 0.05711 0.05834 0.06282 0.06391 Eigenvalues --- 0.06621 0.06635 0.07984 0.07989 0.08683 Eigenvalues --- 0.09594 0.09667 0.09777 0.14099 0.15408 Eigenvalues --- 0.15625 0.17091 0.20031 0.23584 0.23706 Eigenvalues --- 0.24860 0.25559 0.28391 0.29717 0.29858 Eigenvalues --- 0.30951 0.31065 0.31273 0.31429 0.32983 Eigenvalues --- 0.33420 0.33467 0.33552 0.33614 0.33666 Eigenvalues --- 0.37135 0.37772 0.39404 0.41198 0.42658 Eigenvalues --- 0.46148 0.90686 0.95130 RFO step: Lambda=-4.37592578D-02 EMin= 8.16519663D-03 Quartic linear search produced a step of -0.45313. Iteration 1 RMS(Cart)= 0.04287219 RMS(Int)= 0.02234546 Iteration 2 RMS(Cart)= 0.03632563 RMS(Int)= 0.00093117 Iteration 3 RMS(Cart)= 0.00021687 RMS(Int)= 0.00089601 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00089601 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92125 -0.00428 -0.00082 -0.02668 -0.02779 2.89346 R2 2.92998 0.00112 -0.00054 -0.00218 -0.00294 2.92704 R3 2.04927 0.00332 -0.01489 0.04990 0.03501 2.08428 R4 2.04643 -0.00026 -0.01561 0.04879 0.03318 2.07961 R5 2.04399 0.00159 -0.00778 0.01908 0.01130 2.05529 R6 2.90963 -0.01063 -0.04237 0.00223 -0.04037 2.86926 R7 2.74409 0.05756 0.12161 0.31161 0.43406 3.17815 R8 2.92130 -0.00428 -0.00084 -0.02669 -0.02782 2.89349 R9 2.04400 0.00159 -0.00775 0.01898 0.01123 2.05523 R10 2.90959 -0.01064 -0.04232 0.00213 -0.04041 2.86918 R11 2.74408 0.05756 0.12156 0.31173 0.43413 3.17821 R12 2.04927 0.00332 -0.01490 0.04992 0.03502 2.08429 R13 2.04642 -0.00026 -0.01563 0.04886 0.03324 2.07965 R14 4.37300 0.01077 -0.01757 0.09922 0.08142 4.45442 R15 4.37291 0.01077 -0.01752 0.09936 0.08161 4.45452 R16 2.03213 0.00002 -0.00317 0.00703 0.00386 2.03599 R17 2.46249 0.02783 0.04706 -0.08004 -0.03350 2.42898 R18 2.03214 0.00002 -0.00317 0.00700 0.00383 2.03598 R19 2.57601 -0.00695 -0.04448 0.14198 0.09777 2.67378 R20 2.57600 -0.00695 -0.04445 0.14187 0.09770 2.67369 R21 2.23911 -0.02217 -0.03878 0.12065 0.08187 2.32098 R22 2.86133 0.00212 -0.00742 -0.00108 -0.00859 2.85274 R23 2.23911 -0.02218 -0.03879 0.12071 0.08191 2.32103 R24 2.86130 0.00212 -0.00746 -0.00094 -0.00849 2.85282 R25 2.04075 0.00104 -0.00843 0.01506 0.00651 2.04725 R26 2.97150 -0.01429 -0.05069 -0.00975 -0.06002 2.91148 R27 2.04076 0.00104 -0.00843 0.01507 0.00651 2.04726 A1 1.89279 0.00359 0.00675 0.01842 0.02341 1.91621 A2 1.89719 -0.00112 0.00408 -0.00683 -0.00189 1.89530 A3 1.92901 -0.00302 -0.00392 -0.01214 -0.01544 1.91357 A4 1.94559 -0.00172 -0.00358 -0.00590 -0.00887 1.93671 A5 1.92464 -0.00017 0.00103 -0.00262 -0.00129 1.92336 A6 1.87473 0.00230 -0.00457 0.00845 0.00334 1.87807 A7 1.93135 0.00080 0.01288 -0.00442 0.00848 1.93983 A8 1.88851 0.00158 0.02422 0.01587 0.03908 1.92759 A9 1.85105 -0.00656 -0.02310 -0.01785 -0.04080 1.81026 A10 1.95217 -0.00016 0.01364 0.02319 0.03684 1.98901 A11 1.89870 0.00177 -0.01624 0.00714 -0.00915 1.88955 A12 1.93960 0.00225 -0.01556 -0.02638 -0.04153 1.89807 A13 1.93108 0.00081 0.01292 -0.00427 0.00867 1.93975 A14 1.88849 0.00158 0.02421 0.01589 0.03910 1.92758 A15 1.85110 -0.00657 -0.02310 -0.01790 -0.04084 1.81026 A16 1.95233 -0.00016 0.01362 0.02307 0.03671 1.98903 A17 1.89873 0.00177 -0.01625 0.00716 -0.00913 1.88959 A18 1.93965 0.00225 -0.01557 -0.02641 -0.04156 1.89809 A19 1.89286 0.00359 0.00674 0.01837 0.02336 1.91622 A20 1.94561 -0.00172 -0.00358 -0.00593 -0.00890 1.93671 A21 1.92464 -0.00017 0.00104 -0.00261 -0.00127 1.92337 A22 1.89708 -0.00111 0.00410 -0.00674 -0.00177 1.89530 A23 1.92900 -0.00302 -0.00394 -0.01215 -0.01547 1.91353 A24 1.87477 0.00230 -0.00458 0.00843 0.00332 1.87809 A25 1.59356 0.00893 0.01507 0.04345 0.05924 1.65280 A26 1.59358 0.00892 0.01505 0.04340 0.05917 1.65275 A27 2.11452 -0.00013 -0.00339 0.00532 0.00020 2.11472 A28 1.98018 -0.00019 0.00444 0.03025 0.03317 2.01334 A29 2.16129 0.00162 -0.00174 -0.01158 -0.01519 2.14610 A30 1.98030 -0.00020 0.00442 0.03014 0.03305 2.01335 A31 2.11449 -0.00013 -0.00338 0.00533 0.00022 2.11470 A32 2.16120 0.00163 -0.00174 -0.01149 -0.01509 2.14611 A33 1.94800 -0.00401 0.01299 -0.02316 -0.01401 1.93399 A34 2.13873 -0.00384 0.01339 -0.04251 -0.02848 2.11025 A35 1.89987 0.00400 0.00111 -0.00298 -0.00460 1.89528 A36 2.24051 0.00028 -0.01289 0.04910 0.03685 2.27737 A37 2.13871 -0.00384 0.01341 -0.04253 -0.02849 2.11022 A38 1.89987 0.00400 0.00113 -0.00301 -0.00461 1.89525 A39 2.24050 0.00029 -0.01290 0.04919 0.03692 2.27742 A40 1.92873 0.00639 -0.01538 0.01915 0.00355 1.93228 A41 1.85253 -0.00208 -0.03192 0.00310 -0.02998 1.82255 A42 1.90647 -0.00103 0.00119 -0.02175 -0.01971 1.88675 A43 1.94299 -0.00176 0.02166 -0.02171 0.00141 1.94439 A44 1.79817 -0.00071 -0.00029 0.03791 0.03692 1.83509 A45 2.03527 -0.00016 0.02269 -0.01509 0.00766 2.04293 A46 1.62168 0.00058 0.01935 0.00145 0.02129 1.64297 A47 1.92901 0.00637 -0.01543 0.01900 0.00335 1.93236 A48 1.90639 -0.00102 0.00120 -0.02173 -0.01968 1.88671 A49 1.85248 -0.00208 -0.03190 0.00313 -0.02993 1.82255 A50 1.79814 -0.00071 -0.00029 0.03794 0.03695 1.83509 A51 1.94294 -0.00176 0.02166 -0.02168 0.00142 1.94436 A52 2.03523 -0.00016 0.02271 -0.01506 0.00770 2.04293 A53 1.62176 0.00058 0.01932 0.00143 0.02124 1.64301 D1 3.13100 -0.00158 0.01864 -0.02141 -0.00336 3.12764 D2 0.98653 -0.00294 -0.02638 -0.05792 -0.08433 0.90220 D3 -1.09585 -0.00285 -0.00736 -0.02555 -0.03297 -1.12882 D4 -1.03413 -0.00218 0.02089 -0.02160 -0.00113 -1.03526 D5 3.10458 -0.00353 -0.02413 -0.05811 -0.08210 3.02248 D6 1.02221 -0.00345 -0.00511 -0.02574 -0.03074 0.99146 D7 1.01927 -0.00181 0.01550 -0.02246 -0.00701 1.01226 D8 -1.12520 -0.00316 -0.02952 -0.05897 -0.08798 -1.21318 D9 3.07561 -0.00307 -0.01050 -0.02661 -0.03662 3.03899 D10 0.00012 0.00000 -0.00001 -0.00005 -0.00006 0.00007 D11 2.08804 -0.00011 0.00722 -0.00017 0.00731 2.09534 D12 -2.11432 0.00154 -0.00010 0.00487 0.00495 -2.10937 D13 -2.08787 0.00012 -0.00721 0.00014 -0.00733 -2.09520 D14 0.00004 0.00000 0.00002 0.00002 0.00004 0.00008 D15 2.08087 0.00166 -0.00730 0.00506 -0.00232 2.07855 D16 2.11454 -0.00155 0.00010 -0.00492 -0.00499 2.10955 D17 -2.08073 -0.00166 0.00733 -0.00504 0.00237 -2.07836 D18 0.00010 0.00000 0.00001 0.00000 0.00001 0.00011 D19 -0.47811 -0.00762 -0.00845 -0.04056 -0.04738 -0.52549 D20 1.60728 -0.00495 0.00034 -0.02579 -0.02511 1.58217 D21 -2.56570 -0.00471 -0.00341 -0.02711 -0.02986 -2.59556 D22 -1.04043 0.00550 0.02998 0.05348 0.08406 -0.95637 D23 2.34054 -0.00034 0.03310 -0.04865 -0.01544 2.32509 D24 3.11100 0.00352 -0.01533 0.03338 0.01776 3.12876 D25 0.20878 -0.00232 -0.01220 -0.06875 -0.08174 0.12704 D26 0.98515 -0.00024 0.00713 0.02666 0.03409 1.01925 D27 -1.91707 -0.00608 0.01025 -0.07547 -0.06541 -1.98248 D28 3.07136 0.00182 -0.00410 0.04233 0.03798 3.10935 D29 -1.10298 0.00200 -0.00438 0.02877 0.02369 -1.07929 D30 1.10493 -0.00018 0.00366 -0.00117 0.00301 1.10794 D31 -1.13387 0.00007 -0.00869 0.03103 0.02190 -1.11197 D32 0.97497 0.00026 -0.00896 0.01747 0.00761 0.98258 D33 -3.10030 -0.00192 -0.00092 -0.01248 -0.01307 -3.11338 D34 1.02284 0.00259 -0.01212 0.04766 0.03482 1.05766 D35 3.13169 0.00277 -0.01239 0.03410 0.02052 -3.13097 D36 -0.94359 0.00059 -0.00435 0.00415 -0.00016 -0.94375 D37 -3.13122 0.00159 -0.01860 0.02153 0.00352 -3.12770 D38 1.03391 0.00218 -0.02086 0.02172 0.00128 1.03519 D39 -1.01947 0.00181 -0.01547 0.02255 0.00713 -1.01234 D40 -0.98675 0.00294 0.02641 0.05800 0.08444 -0.90231 D41 -3.10480 0.00354 0.02415 0.05820 0.08220 -3.02260 D42 1.12500 0.00316 0.02954 0.05903 0.08806 1.21306 D43 1.09571 0.00285 0.00739 0.02559 0.03303 1.12874 D44 -1.02235 0.00345 0.00512 0.02578 0.03079 -0.99155 D45 -3.07573 0.00307 0.01052 0.02661 0.03665 -3.03908 D46 -2.34061 0.00034 -0.03308 0.04867 0.01548 -2.32512 D47 1.04033 -0.00550 -0.02996 -0.05344 -0.08400 0.95633 D48 -0.20910 0.00232 0.01226 0.06890 0.08194 -0.12716 D49 -3.11136 -0.00352 0.01538 -0.03321 -0.01754 -3.12890 D50 1.91693 0.00608 -0.01023 0.07555 0.06551 1.98244 D51 -0.98533 0.00024 -0.00711 -0.02656 -0.03397 -1.01930 D52 -3.07138 -0.00182 0.00410 -0.04237 -0.03803 -3.10940 D53 -1.10487 0.00018 -0.00369 0.00110 -0.00310 -1.10798 D54 1.10290 -0.00200 0.00440 -0.02877 -0.02367 1.07923 D55 1.13413 -0.00008 0.00864 -0.03123 -0.02215 1.11198 D56 3.10064 0.00191 0.00085 0.01224 0.01277 3.11340 D57 -0.97478 -0.00027 0.00894 -0.01763 -0.00780 -0.98258 D58 -1.02283 -0.00259 0.01211 -0.04772 -0.03489 -1.05772 D59 0.94367 -0.00060 0.00432 -0.00424 0.00003 0.94371 D60 -3.13174 -0.00278 0.01240 -0.03412 -0.02053 3.13092 D61 -1.60719 0.00495 -0.00036 0.02580 0.02509 -1.58210 D62 0.47823 0.00762 0.00843 0.04055 0.04736 0.52559 D63 2.56576 0.00471 0.00339 0.02713 0.02985 2.59561 D64 -0.09385 -0.00181 -0.02958 0.00826 -0.01933 -0.11318 D65 0.09364 0.00181 0.02960 -0.00820 0.01941 0.11305 D66 0.00007 0.00000 -0.00001 -0.00002 -0.00003 0.00004 D67 2.89492 0.00573 -0.00346 0.10814 0.10405 2.99897 D68 -2.89479 -0.00573 0.00344 -0.10817 -0.10411 -2.99890 D69 0.00005 0.00000 -0.00001 -0.00002 -0.00003 0.00003 D70 2.84507 0.00153 0.01212 0.07524 0.08735 2.93242 D71 -0.38587 0.00644 0.03810 0.11784 0.15337 -0.23250 D72 -2.84533 -0.00151 -0.01207 -0.07510 -0.08718 -2.93251 D73 0.38608 -0.00645 -0.03813 -0.11795 -0.15350 0.23257 D74 -1.81614 -0.00417 -0.01730 -0.06231 -0.08160 -1.89774 D75 2.41298 -0.00455 0.01904 -0.06475 -0.04755 2.36543 D76 0.21865 -0.00290 -0.02274 -0.05869 -0.08279 0.13587 D77 1.22935 0.00085 0.01128 -0.02283 -0.01182 1.21753 D78 -0.82471 0.00047 0.04761 -0.02527 0.02222 -0.80248 D79 -3.01904 0.00213 0.00583 -0.01921 -0.01301 -3.03204 D80 1.81566 0.00419 0.01737 0.06251 0.08187 1.89753 D81 -0.21915 0.00292 0.02282 0.05891 0.08308 -0.13607 D82 -2.41338 0.00457 -0.01897 0.06490 0.04777 -2.36561 D83 -1.22934 -0.00086 -0.01130 0.02281 0.01178 -1.21756 D84 3.01904 -0.00214 -0.00585 0.01921 0.01299 3.03203 D85 0.82480 -0.00049 -0.04763 0.02519 -0.02232 0.80248 D86 0.62979 -0.00428 0.01054 -0.04539 -0.03397 0.59582 D87 2.72941 0.00118 -0.01638 -0.03248 -0.04719 2.68222 D88 -1.49792 -0.00124 0.01977 -0.00975 0.00902 -1.48890 D89 0.00002 0.00000 0.00001 0.00003 0.00003 0.00005 D90 2.05085 0.00650 -0.01728 0.03171 0.01382 2.06467 D91 -2.09901 0.00366 0.02570 0.02342 0.04894 -2.05007 D92 -2.05055 -0.00650 0.01724 -0.03180 -0.01396 -2.06451 D93 0.00028 -0.00001 -0.00004 -0.00012 -0.00017 0.00011 D94 2.13362 -0.00285 0.04293 -0.00840 0.03495 2.16857 D95 2.09920 -0.00365 -0.02574 -0.02345 -0.04901 2.05019 D96 -2.13315 0.00284 -0.04302 0.00823 -0.03522 -2.16837 D97 0.00018 0.00000 -0.00005 -0.00005 -0.00010 0.00008 D98 -0.62966 0.00427 -0.01056 0.04535 0.03392 -0.59574 D99 -2.72955 -0.00116 0.01640 0.03259 0.04734 -2.68221 D100 1.49788 0.00124 -0.01974 0.00978 -0.00896 1.48892 Item Value Threshold Converged? Maximum Force 0.057562 0.000015 NO RMS Force 0.007729 0.000010 NO Maximum Displacement 0.349295 0.000060 NO RMS Displacement 0.072246 0.000040 NO Predicted change in Energy=-4.466132D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.366720 -0.774845 -0.527846 2 6 0 -1.097886 -1.293046 0.154763 3 6 0 -1.098212 1.292744 0.154545 4 6 0 -2.366947 0.774078 -0.527930 5 1 0 -2.398473 -1.169547 -1.557266 6 1 0 -3.253277 -1.154945 0.001871 7 1 0 -2.398897 1.168660 -1.557397 8 1 0 -3.253574 1.153995 0.001851 9 1 0 -1.082477 2.379935 0.179033 10 1 0 -1.081782 -2.380258 0.179474 11 6 0 -0.924642 0.642697 1.515634 12 1 0 -0.684072 1.229014 2.386927 13 6 0 -0.924505 -0.642666 1.515763 14 1 0 -0.683835 -1.228759 2.387168 15 8 0 2.140278 0.000333 0.168860 16 6 0 1.486961 -1.164542 -0.298259 17 8 0 2.013197 -2.269087 -0.190784 18 6 0 1.486760 1.164870 -0.298677 19 8 0 2.012792 2.269571 -0.191511 20 6 0 0.140624 -0.770428 -0.855894 21 1 0 -0.055749 -1.263261 -1.800468 22 6 0 0.140425 0.770264 -0.856078 23 1 0 -0.056153 1.262827 -1.800757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531152 0.000000 3 C 2.519860 2.585790 0.000000 4 C 1.548923 2.519838 1.531167 0.000000 5 H 1.102951 2.153560 3.268616 2.199591 0.000000 6 H 1.100482 2.165216 3.264782 2.188013 1.778148 7 H 2.199596 3.268657 2.153583 1.102959 2.338207 8 H 2.188039 3.264718 2.165214 1.100506 2.925900 9 H 3.478734 3.673093 1.087580 2.174497 4.164780 10 H 2.174562 1.087612 3.673124 3.478779 2.493143 11 C 2.874861 2.372569 1.518305 2.504727 3.859937 12 H 3.916970 3.393314 2.271366 3.396384 4.924319 13 C 2.504755 1.518347 2.372531 2.874801 3.448723 14 H 3.396388 2.271388 3.393272 3.916888 4.301401 15 O 4.625940 3.486937 3.486883 4.625934 4.994835 16 C 3.880133 2.627390 3.595331 4.320139 4.084326 17 O 4.640048 3.278856 4.742021 5.344172 4.747535 18 C 4.320222 3.595463 2.627517 3.880249 4.704102 19 O 5.344316 4.742200 3.279069 4.640236 5.757784 20 C 2.528717 1.681804 2.610054 2.963270 2.664251 21 H 2.683039 2.215821 3.382598 3.333427 2.357177 22 C 2.963253 2.610069 1.681835 2.528756 3.271166 23 H 3.333336 3.382566 2.215850 2.683046 3.385586 6 7 8 9 10 6 H 0.000000 7 H 2.925820 0.000000 8 H 2.308940 1.778185 0.000000 9 H 4.152004 2.493057 2.499597 0.000000 10 H 2.499665 4.164893 4.152009 4.760193 0.000000 11 C 3.308404 3.448707 2.824338 2.197592 3.308818 12 H 4.239407 4.301390 3.506644 2.521536 4.249454 13 C 2.824444 3.859929 3.308245 3.308765 2.197642 14 H 3.506726 4.924292 4.239200 4.249406 2.521552 15 O 5.518422 4.994903 5.518375 4.006090 4.006119 16 C 4.749740 4.704163 5.285674 4.403764 2.881776 17 O 5.386481 5.757804 6.284384 5.597622 3.119030 18 C 5.285813 4.084448 4.749863 2.881938 4.403858 19 O 6.284599 4.747699 5.386697 3.119323 5.597761 20 C 3.521673 3.271290 3.994961 3.534379 2.271083 21 H 3.672103 3.385803 4.395175 4.271471 2.494113 22 C 3.994962 2.664343 3.521721 2.271120 3.534395 23 H 4.395076 2.357232 3.672158 2.494161 4.271452 11 12 13 14 15 11 C 0.000000 12 H 1.077401 0.000000 13 C 1.285363 2.078442 0.000000 14 H 2.078439 2.457773 1.077392 0.000000 15 O 3.408837 3.795580 3.408884 3.795678 0.000000 16 C 3.517407 4.201514 3.062384 3.453693 1.414904 17 O 4.474511 5.114349 3.766648 3.873255 2.301251 18 C 3.062556 3.453852 3.517610 4.201750 1.414858 19 O 3.766906 3.873522 4.474776 5.114654 2.301209 20 C 2.959030 3.897920 2.602995 3.377462 2.375459 21 H 3.922268 4.913298 3.483858 4.234617 3.208964 22 C 2.603010 3.377474 2.959067 3.897966 2.375437 23 H 3.483861 4.234634 3.922276 4.913319 3.208986 16 17 18 19 20 16 C 0.000000 17 O 1.228208 0.000000 18 C 2.329412 3.475750 0.000000 19 O 3.475776 4.538657 1.228234 0.000000 20 C 1.509604 2.488951 2.422385 3.631530 0.000000 21 H 2.155535 2.807723 3.245078 4.398693 1.083359 22 C 2.422353 3.631466 1.509645 2.489042 1.540691 23 H 3.245123 4.398709 2.155555 2.807800 2.250692 21 22 23 21 H 0.000000 22 C 2.250684 0.000000 23 H 2.526088 1.083365 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 -2.351766 -0.774290 -0.612607 2 6 0 -1.119622 -1.292844 0.133952 3 6 0 -1.119447 1.292946 0.134131 4 6 0 -2.351695 0.774632 -0.612455 5 1 0 -2.330876 -1.168832 -1.642365 6 1 0 -3.264340 -1.154295 -0.129010 7 1 0 -2.330850 1.169375 -1.642145 8 1 0 -3.264198 1.154645 -0.128676 9 1 0 -1.104779 2.380130 0.159565 10 1 0 -1.105010 -2.380063 0.159282 11 6 0 -1.015875 0.642661 1.502214 12 1 0 -0.820093 1.228800 2.384769 13 6 0 -1.015988 -0.642702 1.502146 14 1 0 -0.820335 -1.228973 2.384631 15 8 0 2.113823 -0.000107 0.313936 16 6 0 1.485044 -1.164782 -0.186188 17 8 0 2.004882 -2.269447 -0.052102 18 6 0 1.485306 1.164629 -0.186244 19 8 0 2.005375 2.269210 -0.052124 20 6 0 0.169081 -0.770319 -0.811922 21 1 0 0.021205 -1.262972 -1.765386 22 6 0 0.169183 0.770372 -0.811870 23 1 0 0.021296 1.263116 -1.765292 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2503510 0.8691605 0.6517307 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 821.9125315982 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.31D-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= 0.999850 0.000015 0.017312 -0.000012 Ang= 1.98 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RHF) = -609.077450009 A.U. after 16 cycles NFock= 16 Conv=0.50D-09 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010184414 -0.005720060 -0.005592834 2 6 0.028215351 0.006307355 -0.016490553 3 6 0.028211269 -0.006310333 -0.016514779 4 6 -0.010186541 0.005722176 -0.005588509 5 1 -0.002935774 0.004010826 0.011508684 6 1 0.009511356 0.002566883 -0.006230956 7 1 -0.002934115 -0.004011318 0.011515135 8 1 0.009522480 -0.002571431 -0.006241361 9 1 0.002402510 -0.005353083 0.001135088 10 1 0.002392574 0.005376720 0.001133013 11 6 0.006823251 0.057001091 -0.008531069 12 1 -0.004447701 0.001445513 -0.001507412 13 6 0.006831783 -0.057010473 -0.008538510 14 1 -0.004443793 -0.001450056 -0.001502399 15 8 -0.033800476 -0.000027425 -0.032686856 16 6 0.056202898 -0.044638586 0.023089020 17 8 -0.045995382 0.090609309 -0.008902259 18 6 0.056174894 0.044684533 0.023106874 19 8 -0.045996912 -0.090644214 -0.008893689 20 6 -0.028857251 -0.011514057 0.028676744 21 1 0.006171958 0.004949611 -0.000806724 22 6 -0.028848301 0.011528597 0.028665718 23 1 0.006170337 -0.004951579 -0.000802367 ------------------------------------------------------------------- Cartesian Forces: Max 0.090644214 RMS 0.026401337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.102003131 RMS 0.013144730 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 8 DE= 1.06D-02 DEPred=-4.47D-02 R=-2.37D-01 Trust test=-2.37D-01 RLast= 8.43D-01 DXMaxT set to 1.19D+00 ITU= -1 0 0 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00788 0.00955 0.01047 0.01544 0.01932 Eigenvalues --- 0.02115 0.02167 0.02400 0.02857 0.02960 Eigenvalues --- 0.02963 0.03463 0.04185 0.04333 0.04383 Eigenvalues --- 0.04791 0.04829 0.04858 0.05280 0.05298 Eigenvalues --- 0.05500 0.05832 0.05997 0.06249 0.06270 Eigenvalues --- 0.06681 0.07598 0.08058 0.08166 0.08919 Eigenvalues --- 0.09717 0.09912 0.14341 0.15776 0.15893 Eigenvalues --- 0.17152 0.17248 0.20555 0.23351 0.24492 Eigenvalues --- 0.24990 0.25757 0.28654 0.29741 0.29999 Eigenvalues --- 0.30553 0.30951 0.31545 0.31915 0.32325 Eigenvalues --- 0.33420 0.33500 0.33549 0.33614 0.33656 Eigenvalues --- 0.36187 0.38420 0.39566 0.39766 0.42928 Eigenvalues --- 0.44762 0.93465 0.95130 RFO step: Lambda=-2.51316356D-02 EMin= 7.87678331D-03 Quartic linear search produced a step of -0.62089. Iteration 1 RMS(Cart)= 0.04332307 RMS(Int)= 0.00212472 Iteration 2 RMS(Cart)= 0.00178927 RMS(Int)= 0.00072953 Iteration 3 RMS(Cart)= 0.00000496 RMS(Int)= 0.00072952 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072952 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89346 0.00645 0.01726 0.00754 0.02479 2.91824 R2 2.92704 0.00526 0.00182 0.00774 0.00977 2.93681 R3 2.08428 -0.01334 -0.02173 -0.01525 -0.03700 2.04727 R4 2.07961 -0.01155 -0.02060 -0.02454 -0.04514 2.03447 R5 2.05529 -0.00531 -0.00702 -0.00634 -0.01335 2.04193 R6 2.86926 -0.01538 0.02507 -0.04657 -0.02133 2.84793 R7 3.17815 -0.03336 -0.26950 0.08692 -0.18312 2.99503 R8 2.89349 0.00644 0.01727 0.00753 0.02480 2.91828 R9 2.05523 -0.00529 -0.00697 -0.00630 -0.01327 2.04196 R10 2.86918 -0.01536 0.02509 -0.04651 -0.02125 2.84793 R11 3.17821 -0.03337 -0.26955 0.08685 -0.18323 2.99497 R12 2.08429 -0.01334 -0.02174 -0.01526 -0.03703 2.04726 R13 2.07965 -0.01156 -0.02064 -0.02456 -0.04520 2.03446 R14 4.45442 -0.00358 -0.05055 0.08828 0.03798 4.49240 R15 4.45452 -0.00358 -0.05067 0.08814 0.03772 4.49224 R16 2.03599 -0.00143 -0.00240 -0.00446 -0.00685 2.02914 R17 2.42898 0.04294 0.02080 0.10358 0.12480 2.55379 R18 2.03598 -0.00142 -0.00238 -0.00445 -0.00682 2.02915 R19 2.67378 -0.03750 -0.06071 -0.08643 -0.14815 2.52563 R20 2.67369 -0.03748 -0.06066 -0.08638 -0.14806 2.52564 R21 2.32098 -0.10197 -0.05083 -0.07621 -0.12704 2.19393 R22 2.85274 -0.01106 0.00533 0.01009 0.01570 2.86844 R23 2.32103 -0.10200 -0.05086 -0.07624 -0.12709 2.19393 R24 2.85282 -0.01109 0.00527 0.01003 0.01557 2.86839 R25 2.04725 -0.00227 -0.00404 -0.00527 -0.00925 2.03801 R26 2.91148 -0.01216 0.03727 -0.05704 -0.01918 2.89230 R27 2.04726 -0.00227 -0.00404 -0.00527 -0.00925 2.03801 A1 1.91621 -0.00060 -0.01454 0.00327 -0.01085 1.90536 A2 1.89530 0.00172 0.00117 -0.00327 -0.00257 1.89273 A3 1.91357 -0.00036 0.00959 -0.01253 -0.00307 1.91050 A4 1.93671 -0.00247 0.00551 0.00071 0.00612 1.94283 A5 1.92336 0.00346 0.00080 0.00024 0.00095 1.92431 A6 1.87807 -0.00179 -0.00208 0.01141 0.00955 1.88762 A7 1.93983 0.00120 -0.00526 -0.01136 -0.01755 1.92228 A8 1.92759 0.00228 -0.02426 -0.01261 -0.03700 1.89059 A9 1.81026 0.00104 0.02533 -0.00692 0.01850 1.82876 A10 1.98901 -0.00363 -0.02287 -0.01618 -0.04023 1.94878 A11 1.88955 0.00350 0.00568 0.03245 0.03850 1.92805 A12 1.89807 -0.00406 0.02579 0.01762 0.04324 1.94131 A13 1.93975 0.00120 -0.00539 -0.01137 -0.01767 1.92208 A14 1.92758 0.00228 -0.02427 -0.01263 -0.03702 1.89056 A15 1.81026 0.00104 0.02536 -0.00693 0.01852 1.82878 A16 1.98903 -0.00362 -0.02279 -0.01612 -0.04009 1.94894 A17 1.88959 0.00350 0.00567 0.03242 0.03846 1.92805 A18 1.89809 -0.00406 0.02580 0.01760 0.04324 1.94133 A19 1.91622 -0.00060 -0.01450 0.00333 -0.01075 1.90547 A20 1.93671 -0.00247 0.00552 0.00071 0.00613 1.94284 A21 1.92337 0.00346 0.00079 0.00022 0.00092 1.92429 A22 1.89530 0.00172 0.00110 -0.00329 -0.00267 1.89264 A23 1.91353 -0.00036 0.00961 -0.01254 -0.00305 1.91047 A24 1.87809 -0.00179 -0.00206 0.01140 0.00955 1.88764 A25 1.65280 -0.00539 -0.03678 0.01362 -0.02389 1.62891 A26 1.65275 -0.00539 -0.03674 0.01361 -0.02385 1.62890 A27 2.11472 0.00018 -0.00012 -0.00284 -0.00184 2.11287 A28 2.01334 -0.00451 -0.02059 -0.00636 -0.02697 1.98638 A29 2.14610 0.00427 0.00943 0.01195 0.02255 2.16865 A30 2.01335 -0.00451 -0.02052 -0.00634 -0.02688 1.98647 A31 2.11470 0.00018 -0.00013 -0.00287 -0.00188 2.11282 A32 2.14611 0.00427 0.00937 0.01195 0.02249 2.16860 A33 1.93399 0.00569 0.00870 -0.00052 0.00688 1.94087 A34 2.11025 0.00099 0.01768 0.01385 0.03196 2.14221 A35 1.89528 0.00355 0.00286 0.01143 0.01453 1.90980 A36 2.27737 -0.00448 -0.02288 -0.02479 -0.04722 2.23015 A37 2.11022 0.00100 0.01769 0.01387 0.03200 2.14221 A38 1.89525 0.00356 0.00286 0.01144 0.01455 1.90980 A39 2.27742 -0.00450 -0.02292 -0.02482 -0.04728 2.23014 A40 1.93228 -0.00045 -0.00220 0.05008 0.04822 1.98050 A41 1.82255 0.00096 0.01861 0.03241 0.05222 1.87477 A42 1.88675 0.00650 0.01224 0.00558 0.01764 1.90439 A43 1.94439 0.00327 -0.00087 -0.02846 -0.03314 1.91125 A44 1.83509 -0.00638 -0.02292 -0.01658 -0.04006 1.79503 A45 2.04293 -0.00350 -0.00475 -0.03627 -0.04256 2.00037 A46 1.64297 -0.00188 -0.01322 -0.02317 -0.03695 1.60601 A47 1.93236 -0.00045 -0.00208 0.04999 0.04825 1.98061 A48 1.88671 0.00650 0.01222 0.00562 0.01764 1.90435 A49 1.82255 0.00096 0.01858 0.03237 0.05214 1.87469 A50 1.83509 -0.00638 -0.02294 -0.01656 -0.04006 1.79503 A51 1.94436 0.00328 -0.00088 -0.02837 -0.03307 1.91130 A52 2.04293 -0.00350 -0.00478 -0.03629 -0.04260 2.00033 A53 1.64301 -0.00188 -0.01319 -0.02312 -0.03688 1.60613 D1 3.12764 0.00254 0.00209 -0.02451 -0.02198 3.10566 D2 0.90220 0.00463 0.05236 0.01529 0.06754 0.96974 D3 -1.12882 0.00775 0.02047 0.00432 0.02499 -1.10383 D4 -1.03526 0.00022 0.00070 -0.02367 -0.02269 -1.05796 D5 3.02248 0.00232 0.05097 0.01612 0.06683 3.08931 D6 0.99146 0.00543 0.01909 0.00515 0.02428 1.01574 D7 1.01226 -0.00114 0.00435 -0.01890 -0.01443 0.99783 D8 -1.21318 0.00095 0.05463 0.02090 0.07509 -1.13809 D9 3.03899 0.00407 0.02274 0.00993 0.03254 3.07153 D10 0.00007 0.00000 0.00004 0.00003 0.00006 0.00013 D11 2.09534 0.00019 -0.00454 -0.00146 -0.00637 2.08898 D12 -2.10937 -0.00138 -0.00307 0.01332 0.01011 -2.09926 D13 -2.09520 -0.00019 0.00455 0.00152 0.00644 -2.08876 D14 0.00008 0.00000 -0.00002 0.00003 0.00001 0.00009 D15 2.07855 -0.00157 0.00144 0.01481 0.01649 2.09504 D16 2.10955 0.00138 0.00310 -0.01329 -0.01005 2.09950 D17 -2.07836 0.00157 -0.00147 -0.01477 -0.01648 -2.09484 D18 0.00011 0.00000 -0.00001 0.00001 0.00000 0.00011 D19 -0.52549 0.00186 0.02942 -0.03186 -0.00305 -0.52854 D20 1.58217 0.00071 0.01559 -0.02949 -0.01435 1.56783 D21 -2.59556 0.00235 0.01854 -0.02154 -0.00330 -2.59886 D22 -0.95637 -0.00246 -0.05219 -0.01123 -0.06265 -1.01901 D23 2.32509 -0.00231 0.00959 -0.03335 -0.02313 2.30197 D24 3.12876 -0.00310 -0.01103 0.02705 0.01574 -3.13868 D25 0.12704 -0.00295 0.05075 0.00493 0.05526 0.18230 D26 1.01925 -0.00225 -0.02117 -0.01644 -0.03739 0.98186 D27 -1.98248 -0.00211 0.04061 -0.03856 0.00213 -1.98035 D28 3.10935 -0.00684 -0.02358 0.00725 -0.01626 3.09308 D29 -1.07929 -0.00262 -0.01471 0.01825 0.00422 -1.07507 D30 1.10794 -0.00266 -0.00187 -0.00282 -0.00489 1.10305 D31 -1.11197 -0.00336 -0.01360 0.00544 -0.00833 -1.12030 D32 0.98258 0.00086 -0.00472 0.01644 0.01215 0.99474 D33 -3.11338 0.00083 0.00812 -0.00463 0.00304 -3.11033 D34 1.05766 -0.00815 -0.02162 0.01730 -0.00358 1.05408 D35 -3.13097 -0.00393 -0.01274 0.02830 0.01690 -3.11407 D36 -0.94375 -0.00397 0.00010 0.00723 0.00779 -0.93596 D37 -3.12770 -0.00253 -0.00218 0.02443 0.02181 -3.10590 D38 1.03519 -0.00022 -0.00079 0.02358 0.02251 1.05770 D39 -1.01234 0.00114 -0.00443 0.01883 0.01429 -0.99805 D40 -0.90231 -0.00463 -0.05243 -0.01530 -0.06762 -0.96993 D41 -3.02260 -0.00232 -0.05104 -0.01614 -0.06692 -3.08951 D42 1.21306 -0.00095 -0.05467 -0.02089 -0.07513 1.13793 D43 1.12874 -0.00775 -0.02051 -0.00436 -0.02507 1.10367 D44 -0.99155 -0.00543 -0.01912 -0.00521 -0.02436 -1.01592 D45 -3.03908 -0.00407 -0.02275 -0.00995 -0.03258 -3.07166 D46 -2.32512 0.00231 -0.00961 0.03326 0.02301 -2.30211 D47 0.95633 0.00246 0.05216 0.01112 0.06250 1.01883 D48 -0.12716 0.00296 -0.05088 -0.00500 -0.05545 -0.18261 D49 -3.12890 0.00310 0.01089 -0.02713 -0.01596 3.13833 D50 1.98244 0.00211 -0.04068 0.03849 -0.00226 1.98018 D51 -1.01930 0.00225 0.02109 0.01636 0.03723 -0.98207 D52 -3.10940 0.00684 0.02361 -0.00723 0.01631 -3.09309 D53 -1.10798 0.00266 0.00193 0.00283 0.00496 -1.10302 D54 1.07923 0.00262 0.01470 -0.01826 -0.00425 1.07498 D55 1.11198 0.00336 0.01376 -0.00540 0.00853 1.12051 D56 3.11340 -0.00083 -0.00793 0.00466 -0.00282 3.11058 D57 -0.98258 -0.00087 0.00484 -0.01643 -0.01203 -0.99460 D58 -1.05772 0.00815 0.02166 -0.01731 0.00362 -1.05410 D59 0.94371 0.00397 -0.00002 -0.00725 -0.00773 0.93597 D60 3.13092 0.00393 0.01275 -0.02835 -0.01694 3.11398 D61 -1.58210 -0.00071 -0.01558 0.02947 0.01434 -1.56776 D62 0.52559 -0.00186 -0.02940 0.03189 0.00310 0.52869 D63 2.59561 -0.00235 -0.01853 0.02155 0.00332 2.59893 D64 -0.11318 0.00152 0.01200 0.04288 0.05406 -0.05912 D65 0.11305 -0.00151 -0.01205 -0.04293 -0.05416 0.05889 D66 0.00004 0.00000 0.00002 0.00006 0.00008 0.00012 D67 2.99897 -0.00053 -0.06460 0.02126 -0.04325 2.95572 D68 -2.99890 0.00053 0.06464 -0.02116 0.04338 -2.95552 D69 0.00003 0.00000 0.00002 0.00004 0.00006 0.00008 D70 2.93242 -0.00278 -0.05423 -0.06159 -0.11538 2.81704 D71 -0.23250 -0.00066 -0.09523 -0.04284 -0.13729 -0.36979 D72 -2.93251 0.00278 0.05413 0.06194 0.11565 -2.81686 D73 0.23257 0.00066 0.09531 0.04280 0.13734 0.36991 D74 -1.89774 -0.00428 0.05066 0.00230 0.05397 -1.84377 D75 2.36543 -0.00719 0.02953 -0.05130 -0.02044 2.34498 D76 0.13587 -0.00042 0.05140 0.02422 0.07501 0.21088 D77 1.21753 -0.00178 0.00734 0.02424 0.03214 1.24967 D78 -0.80248 -0.00468 -0.01380 -0.02937 -0.04227 -0.84476 D79 -3.03204 0.00209 0.00808 0.04616 0.05318 -2.97886 D80 1.89753 0.00429 -0.05083 -0.00220 -0.05403 1.84350 D81 -0.13607 0.00042 -0.05158 -0.02412 -0.07509 -0.21116 D82 -2.36561 0.00719 -0.02966 0.05136 0.02037 -2.34524 D83 -1.21756 0.00178 -0.00731 -0.02458 -0.03244 -1.25000 D84 3.03203 -0.00209 -0.00807 -0.04650 -0.05351 2.97852 D85 0.80248 0.00468 0.01386 0.02898 0.04195 0.84444 D86 0.59582 0.00388 0.02109 -0.03199 -0.01126 0.58456 D87 2.68222 0.00562 0.02930 0.03231 0.06032 2.74254 D88 -1.48890 -0.00300 -0.00560 -0.04159 -0.04556 -1.53446 D89 0.00005 0.00000 -0.00002 0.00002 0.00000 0.00005 D90 2.06467 -0.00068 -0.00858 0.05205 0.04315 2.10781 D91 -2.05007 -0.00387 -0.03039 -0.02291 -0.05245 -2.10252 D92 -2.06451 0.00067 0.00867 -0.05209 -0.04310 -2.10761 D93 0.00011 0.00000 0.00011 -0.00006 0.00004 0.00016 D94 2.16857 -0.00319 -0.02170 -0.07501 -0.09555 2.07301 D95 2.05019 0.00386 0.03043 0.02297 0.05256 2.10276 D96 -2.16837 0.00319 0.02187 0.07500 0.09571 -2.07266 D97 0.00008 0.00000 0.00006 0.00005 0.00011 0.00019 D98 -0.59574 -0.00388 -0.02106 0.03200 0.01131 -0.58443 D99 -2.68221 -0.00562 -0.02939 -0.03221 -0.06032 -2.74253 D100 1.48892 0.00300 0.00556 0.04161 0.04554 1.53446 Item Value Threshold Converged? Maximum Force 0.102003 0.000015 NO RMS Force 0.013145 0.000010 NO Maximum Displacement 0.237359 0.000060 NO RMS Displacement 0.043863 0.000040 NO Predicted change in Energy=-1.943176D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.355318 -0.777444 -0.528324 2 6 0 -1.055959 -1.284343 0.134613 3 6 0 -1.056240 1.284054 0.134420 4 6 0 -2.355521 0.776650 -0.528329 5 1 0 -2.401975 -1.171273 -1.536497 6 1 0 -3.205372 -1.150267 0.017083 7 1 0 -2.402368 1.170466 -1.536492 8 1 0 -3.205616 1.149231 0.017167 9 1 0 -1.056649 2.363852 0.174925 10 1 0 -1.055905 -2.364115 0.175492 11 6 0 -0.957096 0.675705 1.509672 12 1 0 -0.730755 1.280155 2.367811 13 6 0 -0.957036 -0.675702 1.509748 14 1 0 -0.730703 -1.279996 2.368006 15 8 0 2.068630 0.000325 0.196584 16 6 0 1.496377 -1.102623 -0.295631 17 8 0 2.009619 -2.143537 -0.264749 18 6 0 1.496149 1.102965 -0.296067 19 8 0 2.009247 2.143966 -0.265748 20 6 0 0.107850 -0.765323 -0.807765 21 1 0 -0.037334 -1.214596 -1.777386 22 6 0 0.107652 0.765219 -0.807908 23 1 0 -0.037839 1.214238 -1.777604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544268 0.000000 3 C 2.525195 2.568397 0.000000 4 C 1.554094 2.525083 1.544288 0.000000 5 H 1.083371 2.148755 3.260614 2.193847 0.000000 6 H 1.076595 2.156795 3.249378 2.175484 1.749143 7 H 2.193849 3.260598 2.148700 1.083365 2.341740 8 H 2.175464 3.249169 2.156790 1.076589 2.905934 9 H 3.471144 3.648418 1.080558 2.168143 4.151624 10 H 2.168261 1.080545 3.648400 3.471134 2.483080 11 C 2.867071 2.396320 1.507062 2.473708 3.844236 12 H 3.906471 3.416078 2.256987 3.358721 4.903683 13 C 2.473717 1.507059 2.396249 2.866852 3.407792 14 H 3.358668 2.256957 3.416025 3.906222 4.248542 15 O 4.549915 3.378945 3.378851 4.549867 4.935841 16 C 3.872395 2.594716 3.520941 4.292194 4.091651 17 O 4.581305 3.208656 4.615973 5.258461 4.693059 18 C 4.292282 3.521077 2.594764 3.872440 4.680406 19 O 5.258613 4.616176 3.208861 4.581451 5.662552 20 C 2.478998 1.584901 2.538260 2.919582 2.644819 21 H 2.669139 2.167533 3.307026 3.301392 2.377273 22 C 2.919623 2.538315 1.584871 2.479015 3.252549 23 H 3.301244 3.306970 2.167453 2.669049 3.367185 6 7 8 9 10 6 H 0.000000 7 H 2.905894 0.000000 8 H 2.299498 1.749147 0.000000 9 H 4.122009 2.482756 2.473510 0.000000 10 H 2.473607 4.151761 4.121884 4.727968 0.000000 11 C 3.258335 3.407744 2.740008 2.154368 3.321190 12 H 4.190061 4.248518 3.415788 2.467662 4.265289 13 C 2.740123 3.844073 3.257958 3.321229 2.154240 14 H 3.415795 4.903502 4.189603 4.265380 2.467425 15 O 5.401035 4.935849 5.400912 3.918431 3.918384 16 C 4.712378 4.680479 5.222780 4.330799 2.885734 17 O 5.316216 5.662648 6.174178 5.469175 3.104819 18 C 5.222971 4.091656 4.712415 2.885906 4.330819 19 O 6.174481 4.693062 5.316421 3.105199 5.469245 20 C 3.435986 3.252617 3.914727 3.480442 2.208451 21 H 3.641527 3.367482 4.341210 4.201882 2.484474 22 C 3.914822 2.644855 3.435980 2.208436 3.480470 23 H 4.341089 2.377193 3.641461 2.484343 4.201863 11 12 13 14 15 11 C 0.000000 12 H 1.073775 0.000000 13 C 1.351407 2.147756 0.000000 14 H 2.147733 2.560151 1.073780 0.000000 15 O 3.366802 3.766796 3.366908 3.767036 0.000000 16 C 3.527194 4.210900 3.075856 3.476537 1.336504 17 O 4.460728 5.114850 3.755585 3.896982 2.193730 18 C 3.075980 3.476600 3.527427 4.211254 1.336509 19 O 3.755941 3.897359 4.461137 5.115417 2.193735 20 C 2.929366 3.869305 2.552034 3.324692 2.332293 21 H 3.901788 4.887461 3.455649 4.203488 3.131721 22 C 2.552034 3.324647 2.929393 3.869389 2.332274 23 H 3.455609 4.203444 3.901728 4.887468 3.131807 16 17 18 19 20 16 C 0.000000 17 O 1.160979 0.000000 18 C 2.205588 3.287006 0.000000 19 O 3.286985 4.287503 1.160978 0.000000 20 C 1.517913 2.410615 2.383214 3.517535 0.000000 21 H 2.135511 2.709432 3.149122 4.213488 1.078467 22 C 2.383237 3.517579 1.517886 2.410589 1.530542 23 H 3.149271 4.213724 2.135522 2.709366 2.209179 21 22 23 21 H 0.000000 22 C 2.209203 0.000000 23 H 2.428834 1.078469 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 -2.326651 -0.776845 -0.635546 2 6 0 -1.072404 -1.284147 0.108947 3 6 0 -1.072178 1.284250 0.109296 4 6 0 -2.326555 0.777249 -0.635227 5 1 0 -2.308872 -1.170459 -1.644726 6 1 0 -3.209889 -1.149605 -0.145649 7 1 0 -2.308814 1.171281 -1.644238 8 1 0 -3.209696 1.149893 -0.145082 9 1 0 -1.074967 2.364041 0.149926 10 1 0 -1.075168 -2.363927 0.149513 11 6 0 -1.061225 0.675600 1.487940 12 1 0 -0.890061 1.279828 2.358919 13 6 0 -1.061430 -0.675807 1.487726 14 1 0 -0.890514 -1.280323 2.358560 15 8 0 2.042088 -0.000134 0.370717 16 6 0 1.502243 -1.102864 -0.157297 17 8 0 2.012263 -2.143889 -0.093910 18 6 0 1.502467 1.102725 -0.157267 19 8 0 2.012778 2.143614 -0.093999 20 6 0 0.149341 -0.765173 -0.757030 21 1 0 0.066320 -1.214218 -1.734044 22 6 0 0.149446 0.765369 -0.756854 23 1 0 0.066297 1.214616 -1.733767 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3266949 0.8828041 0.6755968 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 837.2147133953 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.95D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999753 -0.000003 0.022203 -0.000008 Ang= -2.54 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.000018 0.004894 0.000003 Ang= -0.56 deg. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RHF) = -609.101970219 A.U. after 15 cycles NFock= 15 Conv=0.64D-09 -V/T= 2.0010 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 0.005817060 0.005080156 -0.001506757 2 6 -0.000357749 -0.001166988 -0.006329685 3 6 -0.000376203 0.001176251 -0.006325960 4 6 0.005824470 -0.005077037 -0.001516147 5 1 -0.003381907 0.000075359 -0.001422551 6 1 -0.003630075 -0.002927188 0.001173309 7 1 -0.003389764 -0.000078471 -0.001428176 8 1 -0.003632750 0.002931199 0.001174721 9 1 0.002954819 0.001265076 -0.001644761 10 1 0.002942226 -0.001273412 -0.001663446 11 6 0.014770767 -0.038079761 -0.004366209 12 1 -0.005746849 -0.000086336 0.002497642 13 6 0.014777067 0.038082308 -0.004345570 14 1 -0.005741508 0.000086716 0.002492651 15 8 0.022821641 0.000004298 -0.000728564 16 6 -0.032114380 0.004493975 0.002622916 17 8 0.016289530 -0.029831857 0.001482558 18 6 -0.032105510 -0.004493196 0.002629525 19 8 0.016286124 0.029836277 0.001470937 20 6 -0.008137907 -0.001925322 0.010912666 21 1 0.002139471 0.000118474 -0.003031038 22 6 -0.008157834 0.001906808 0.010882085 23 1 0.002149260 -0.000117331 -0.003030147 ------------------------------------------------------------------- Cartesian Forces: Max 0.038082308 RMS 0.011495183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033989050 RMS 0.005454187 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 10 DE= -1.39D-02 DEPred=-1.94D-02 R= 7.17D-01 TightC=F SS= 1.41D+00 RLast= 5.42D-01 DXNew= 1.9944D+00 1.6274D+00 Trust test= 7.17D-01 RLast= 5.42D-01 DXMaxT set to 1.63D+00 ITU= 1 -1 0 0 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00814 0.01038 0.01063 0.01540 0.02084 Eigenvalues --- 0.02130 0.02176 0.02433 0.02821 0.02968 Eigenvalues --- 0.03121 0.03416 0.04059 0.04217 0.04376 Eigenvalues --- 0.04772 0.04954 0.04968 0.05223 0.05432 Eigenvalues --- 0.05542 0.05708 0.05880 0.06337 0.06385 Eigenvalues --- 0.06595 0.07632 0.07871 0.07960 0.08881 Eigenvalues --- 0.09529 0.09705 0.14330 0.15628 0.15789 Eigenvalues --- 0.17040 0.18249 0.23019 0.24187 0.24644 Eigenvalues --- 0.24965 0.26292 0.28665 0.29773 0.30155 Eigenvalues --- 0.30951 0.31205 0.31221 0.31797 0.33069 Eigenvalues --- 0.33420 0.33522 0.33586 0.33614 0.33662 Eigenvalues --- 0.37241 0.38288 0.39746 0.42654 0.42885 Eigenvalues --- 0.46113 0.95130 1.00299 RFO step: Lambda=-1.15901473D-02 EMin= 8.13621408D-03 Quartic linear search produced a step of -0.29388. Iteration 1 RMS(Cart)= 0.04051309 RMS(Int)= 0.00142468 Iteration 2 RMS(Cart)= 0.00142722 RMS(Int)= 0.00076283 Iteration 3 RMS(Cart)= 0.00000221 RMS(Int)= 0.00076283 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00076283 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91824 0.00013 0.00088 -0.00711 -0.00620 2.91204 R2 2.93681 -0.00387 -0.00201 -0.00878 -0.01046 2.92635 R3 2.04727 0.00118 0.00059 0.00354 0.00406 2.05133 R4 2.03447 0.00447 0.00351 0.01082 0.01433 2.04880 R5 2.04193 0.00121 0.00060 0.00256 0.00316 2.04510 R6 2.84793 0.00220 0.01813 -0.01294 0.00541 2.85334 R7 2.99503 -0.01652 -0.07375 0.05453 -0.01961 2.97542 R8 2.91828 0.00012 0.00089 -0.00713 -0.00622 2.91206 R9 2.04196 0.00120 0.00060 0.00254 0.00314 2.04509 R10 2.84793 0.00219 0.01812 -0.01295 0.00539 2.85333 R11 2.99497 -0.01651 -0.07373 0.05466 -0.01947 2.97550 R12 2.04726 0.00119 0.00059 0.00355 0.00407 2.05134 R13 2.03446 0.00448 0.00351 0.01083 0.01435 2.04881 R14 4.49240 0.00109 -0.03509 0.02055 -0.01442 4.47798 R15 4.49224 0.00109 -0.03507 0.02067 -0.01428 4.47797 R16 2.02914 0.00074 0.00088 0.00191 0.00279 2.03193 R17 2.55379 -0.02999 -0.02683 -0.03343 -0.05974 2.49405 R18 2.02915 0.00073 0.00088 0.00190 0.00278 2.03193 R19 2.52563 0.01836 0.01481 0.04518 0.05984 2.58546 R20 2.52564 0.01836 0.01480 0.04515 0.05981 2.58544 R21 2.19393 0.03399 0.01328 0.02618 0.03946 2.23339 R22 2.86844 -0.00081 -0.00209 -0.01581 -0.01786 2.85058 R23 2.19393 0.03399 0.01328 0.02619 0.03947 2.23340 R24 2.86839 -0.00080 -0.00208 -0.01578 -0.01782 2.85057 R25 2.03801 0.00273 0.00081 0.00574 0.00663 2.04464 R26 2.89230 0.00655 0.02328 -0.00986 0.01274 2.90504 R27 2.03801 0.00273 0.00081 0.00573 0.00662 2.04463 A1 1.90536 -0.00102 -0.00369 0.01096 0.00692 1.91228 A2 1.89273 0.00084 0.00131 0.00549 0.00682 1.89955 A3 1.91050 0.00058 0.00544 -0.00391 0.00157 1.91207 A4 1.94283 0.00069 0.00081 -0.01278 -0.01173 1.93110 A5 1.92431 -0.00044 0.00010 0.00966 0.00966 1.93398 A6 1.88762 -0.00061 -0.00379 -0.00964 -0.01340 1.87421 A7 1.92228 -0.00106 0.00266 0.01668 0.01876 1.94104 A8 1.89059 0.00156 -0.00061 0.03395 0.03256 1.92315 A9 1.82876 0.00306 0.00655 -0.00615 0.00073 1.82949 A10 1.94878 0.00356 0.00100 0.02469 0.02393 1.97271 A11 1.92805 -0.00090 -0.00862 -0.00934 -0.01784 1.91021 A12 1.94131 -0.00624 -0.00050 -0.06031 -0.06061 1.88070 A13 1.92208 -0.00105 0.00264 0.01683 0.01889 1.94097 A14 1.89056 0.00156 -0.00061 0.03395 0.03257 1.92313 A15 1.82878 0.00305 0.00656 -0.00620 0.00069 1.82947 A16 1.94894 0.00356 0.00099 0.02457 0.02380 1.97274 A17 1.92805 -0.00089 -0.00862 -0.00931 -0.01781 1.91024 A18 1.94133 -0.00624 -0.00049 -0.06030 -0.06060 1.88074 A19 1.90547 -0.00102 -0.00370 0.01088 0.00682 1.91229 A20 1.94284 0.00069 0.00081 -0.01280 -0.01174 1.93110 A21 1.92429 -0.00044 0.00010 0.00969 0.00969 1.93398 A22 1.89264 0.00085 0.00130 0.00559 0.00692 1.89955 A23 1.91047 0.00057 0.00544 -0.00392 0.00156 1.91204 A24 1.88764 -0.00061 -0.00378 -0.00966 -0.01342 1.87422 A25 1.62891 -0.00299 -0.01039 0.00157 -0.00905 1.61986 A26 1.62890 -0.00299 -0.01038 0.00153 -0.00907 1.61982 A27 2.11287 -0.00010 0.00048 0.00238 0.00184 2.11471 A28 1.98638 0.00361 -0.00182 0.01744 0.01514 2.00152 A29 2.16865 -0.00277 -0.00216 -0.00315 -0.00640 2.16224 A30 1.98647 0.00360 -0.00181 0.01735 0.01506 2.00153 A31 2.11282 -0.00010 0.00049 0.00241 0.00187 2.11469 A32 2.16860 -0.00276 -0.00217 -0.00309 -0.00635 2.16225 A33 1.94087 -0.00009 0.00210 0.01786 0.01463 1.95550 A34 2.14221 -0.00011 -0.00102 -0.01459 -0.01387 2.12834 A35 1.90980 -0.00315 -0.00292 0.00388 -0.00259 1.90721 A36 2.23015 0.00341 0.00305 0.01249 0.01730 2.24744 A37 2.14221 -0.00011 -0.00103 -0.01461 -0.01389 2.12833 A38 1.90980 -0.00315 -0.00292 0.00388 -0.00258 1.90722 A39 2.23014 0.00341 0.00304 0.01248 0.01729 2.24744 A40 1.98050 -0.00371 -0.01521 -0.02422 -0.03849 1.94201 A41 1.87477 0.00190 -0.00653 -0.01319 -0.01993 1.85484 A42 1.90439 -0.00091 0.00061 0.00369 0.00415 1.90854 A43 1.91125 -0.00094 0.00933 0.00658 0.01551 1.92677 A44 1.79503 0.00429 0.00092 0.02090 0.02078 1.81581 A45 2.00037 -0.00084 0.01026 0.00660 0.01718 2.01755 A46 1.60601 -0.00130 0.00460 0.00080 0.00549 1.61151 A47 1.98061 -0.00371 -0.01516 -0.02427 -0.03848 1.94213 A48 1.90435 -0.00091 0.00060 0.00368 0.00413 1.90848 A49 1.87469 0.00190 -0.00653 -0.01313 -0.01987 1.85482 A50 1.79503 0.00429 0.00091 0.02090 0.02076 1.81580 A51 1.91130 -0.00094 0.00930 0.00650 0.01540 1.92670 A52 2.00033 -0.00083 0.01025 0.00668 0.01726 2.01759 A53 1.60613 -0.00130 0.00460 0.00077 0.00545 1.61158 D1 3.10566 -0.00008 0.00745 0.01230 0.01969 3.12534 D2 0.96974 -0.00482 0.00493 -0.05048 -0.04601 0.92373 D3 -1.10383 0.00006 0.00235 0.00622 0.00849 -1.09534 D4 -1.05796 0.00066 0.00700 0.00669 0.01376 -1.04420 D5 3.08931 -0.00408 0.00449 -0.05609 -0.05194 3.03738 D6 1.01574 0.00080 0.00190 0.00062 0.00256 1.01831 D7 0.99783 0.00074 0.00630 -0.00393 0.00245 1.00028 D8 -1.13809 -0.00400 0.00379 -0.06671 -0.06324 -1.20133 D9 3.07153 0.00087 0.00120 -0.01000 -0.00874 3.06279 D10 0.00013 0.00000 0.00000 -0.00005 -0.00006 0.00007 D11 2.08898 0.00082 -0.00028 0.00596 0.00557 2.09455 D12 -2.09926 0.00021 -0.00443 -0.00808 -0.01250 -2.11176 D13 -2.08876 -0.00082 0.00026 -0.00600 -0.00563 -2.09439 D14 0.00009 0.00000 -0.00001 0.00001 0.00000 0.00008 D15 2.09504 -0.00061 -0.00416 -0.01403 -0.01807 2.07696 D16 2.09950 -0.00021 0.00442 0.00802 0.01243 2.11193 D17 -2.09484 0.00061 0.00415 0.01403 0.01806 -2.07678 D18 0.00011 0.00000 0.00000 -0.00001 -0.00001 0.00010 D19 -0.52854 0.00215 0.01482 -0.00027 0.01455 -0.51399 D20 1.56783 0.00185 0.01159 0.00899 0.02025 1.58808 D21 -2.59886 0.00134 0.00974 0.00673 0.01643 -2.58243 D22 -1.01901 0.00221 -0.00629 0.05003 0.04455 -0.97446 D23 2.30197 -0.00181 0.01133 -0.04648 -0.03451 2.26745 D24 -3.13868 0.00024 -0.00985 -0.00904 -0.01942 3.12508 D25 0.18230 -0.00378 0.00778 -0.10555 -0.09849 0.08381 D26 0.98186 0.00340 0.00097 0.02958 0.03030 1.01216 D27 -1.98035 -0.00062 0.01860 -0.06693 -0.04876 -2.02912 D28 3.09308 0.00260 -0.00638 0.00295 -0.00433 3.08876 D29 -1.07507 0.00040 -0.00820 -0.01321 -0.02124 -1.09631 D30 1.10305 0.00002 0.00055 -0.01124 -0.01038 1.09266 D31 -1.12030 0.00264 -0.00399 0.01444 0.00918 -1.11111 D32 0.99474 0.00044 -0.00581 -0.00172 -0.00773 0.98701 D33 -3.11033 0.00006 0.00295 0.00025 0.00313 -3.10721 D34 1.05408 0.00209 -0.00918 -0.00394 -0.01364 1.04044 D35 -3.11407 -0.00011 -0.01100 -0.02010 -0.03055 3.13856 D36 -0.93596 -0.00049 -0.00224 -0.01813 -0.01970 -0.95566 D37 -3.10590 0.00008 -0.00744 -0.01214 -0.01953 -3.12543 D38 1.05770 -0.00066 -0.00699 -0.00654 -0.01359 1.04411 D39 -0.99805 -0.00073 -0.00630 0.00405 -0.00233 -1.00037 D40 -0.96993 0.00482 -0.00494 0.05057 0.04608 -0.92384 D41 -3.08951 0.00408 -0.00449 0.05618 0.05202 -3.03750 D42 1.13793 0.00401 -0.00380 0.06676 0.06329 1.20121 D43 1.10367 -0.00006 -0.00234 -0.00615 -0.00842 1.09526 D44 -1.01592 -0.00080 -0.00189 -0.00054 -0.00248 -1.01840 D45 -3.07166 -0.00087 -0.00119 0.01004 0.00879 -3.06288 D46 -2.30211 0.00182 -0.01131 0.04658 0.03463 -2.26748 D47 1.01883 -0.00220 0.00632 -0.04989 -0.04439 0.97443 D48 -0.18261 0.00379 -0.00778 0.10576 0.09869 -0.08392 D49 3.13833 -0.00023 0.00985 0.00929 0.01967 -3.12519 D50 1.98018 0.00062 -0.01859 0.06708 0.04892 2.02910 D51 -0.98207 -0.00340 -0.00096 -0.02939 -0.03010 -1.01217 D52 -3.09309 -0.00260 0.00638 -0.00306 0.00421 -3.08888 D53 -1.10302 -0.00002 -0.00055 0.01110 0.01025 -1.09277 D54 1.07498 -0.00040 0.00820 0.01319 0.02123 1.09621 D55 1.12051 -0.00264 0.00400 -0.01471 -0.00944 1.11107 D56 3.11058 -0.00007 -0.00292 -0.00056 -0.00341 3.10717 D57 -0.99460 -0.00044 0.00583 0.00154 0.00757 -0.98703 D58 -1.05410 -0.00209 0.00919 0.00381 0.01353 -1.04057 D59 0.93597 0.00049 0.00226 0.01797 0.01956 0.95553 D60 3.11398 0.00011 0.01101 0.02006 0.03054 -3.13867 D61 -1.56776 -0.00185 -0.01159 -0.00897 -0.02022 -1.58798 D62 0.52869 -0.00215 -0.01483 0.00025 -0.01458 0.51411 D63 2.59893 -0.00134 -0.00975 -0.00671 -0.01642 2.58251 D64 -0.05912 0.00150 -0.01021 -0.02030 -0.03069 -0.08981 D65 0.05889 -0.00150 0.01021 0.02037 0.03076 0.08966 D66 0.00012 0.00000 -0.00001 -0.00007 -0.00009 0.00003 D67 2.95572 0.00451 -0.01787 0.10074 0.08248 3.03820 D68 -2.95552 -0.00451 0.01785 -0.10086 -0.08262 -3.03814 D69 0.00008 0.00000 -0.00001 -0.00004 -0.00005 0.00003 D70 2.81704 0.00255 0.00824 0.12790 0.13695 2.95399 D71 -0.36979 0.00593 -0.00472 0.16734 0.16291 -0.20689 D72 -2.81686 -0.00255 -0.00836 -0.12846 -0.13763 -2.95449 D73 0.36991 -0.00593 0.00475 -0.16735 -0.16289 0.20702 D74 -1.84377 -0.00278 0.00812 -0.09963 -0.09088 -1.93465 D75 2.34498 -0.00208 0.01998 -0.07149 -0.05152 2.29347 D76 0.21088 -0.00305 0.00229 -0.09423 -0.09239 0.11849 D77 1.24967 0.00069 -0.00597 -0.05856 -0.06372 1.18596 D78 -0.84476 0.00138 0.00589 -0.03042 -0.02436 -0.86911 D79 -2.97886 0.00041 -0.01181 -0.05316 -0.06523 -3.04409 D80 1.84350 0.00278 -0.00818 0.09960 0.09079 1.93429 D81 -0.21116 0.00305 -0.00235 0.09424 0.09234 -0.11882 D82 -2.34524 0.00208 -0.02002 0.07144 0.05143 -2.29381 D83 -1.25000 -0.00069 0.00607 0.05913 0.06439 -1.18562 D84 2.97852 -0.00041 0.01191 0.05376 0.06594 3.04445 D85 0.84444 -0.00138 -0.00577 0.03097 0.02503 0.86947 D86 0.58456 -0.00022 0.01329 0.00916 0.02199 0.60655 D87 2.74254 -0.00414 -0.00386 -0.02485 -0.02803 2.71451 D88 -1.53446 0.00010 0.01074 0.00977 0.02030 -1.51416 D89 0.00005 0.00000 -0.00001 0.00006 0.00005 0.00009 D90 2.10781 -0.00242 -0.01674 -0.01506 -0.03147 2.07634 D91 -2.10252 -0.00122 0.00103 0.00978 0.01104 -2.09148 D92 -2.10761 0.00242 0.01677 0.01511 0.03155 -2.07605 D93 0.00016 0.00000 0.00004 0.00000 0.00004 0.00019 D94 2.07301 0.00120 0.01781 0.02484 0.04254 2.11556 D95 2.10276 0.00122 -0.00105 -0.00979 -0.01105 2.09170 D96 -2.07266 -0.00121 -0.01778 -0.02490 -0.04257 -2.11523 D97 0.00019 0.00000 0.00000 -0.00006 -0.00006 0.00013 D98 -0.58443 0.00022 -0.01329 -0.00919 -0.02202 -0.60645 D99 -2.74253 0.00414 0.00381 0.02489 0.02802 -2.71451 D100 1.53446 -0.00010 -0.01075 -0.00973 -0.02027 1.51420 Item Value Threshold Converged? Maximum Force 0.033989 0.000015 NO RMS Force 0.005454 0.000010 NO Maximum Displacement 0.202663 0.000060 NO RMS Displacement 0.040261 0.000040 NO Predicted change in Energy=-9.951620D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.357502 -0.774645 -0.533244 2 6 0 -1.060582 -1.290481 0.119861 3 6 0 -1.060889 1.290191 0.119645 4 6 0 -2.357716 0.773912 -0.533320 5 1 0 -2.415471 -1.157413 -1.547383 6 1 0 -3.214370 -1.159890 0.007874 7 1 0 -2.415877 1.156566 -1.547493 8 1 0 -3.214639 1.158978 0.007844 9 1 0 -1.040613 2.371843 0.148137 10 1 0 -1.039967 -2.372122 0.148577 11 6 0 -0.875304 0.659900 1.479106 12 1 0 -0.664010 1.259515 2.346276 13 6 0 -0.875167 -0.659895 1.479219 14 1 0 -0.663777 -1.259320 2.346495 15 8 0 2.087253 0.000322 0.161986 16 6 0 1.450952 -1.134385 -0.261624 17 8 0 1.943857 -2.203524 -0.157814 18 6 0 1.450764 1.134688 -0.262215 19 8 0 1.943290 2.204017 -0.158503 20 6 0 0.095400 -0.768734 -0.813201 21 1 0 -0.058274 -1.236347 -1.776732 22 6 0 0.095199 0.768548 -0.813423 23 1 0 -0.058718 1.235883 -1.777048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540985 0.000000 3 C 2.524088 2.580672 0.000000 4 C 1.548557 2.524069 1.540996 0.000000 5 H 1.085518 2.152472 3.256477 2.182127 0.000000 6 H 1.084180 2.160648 3.263874 2.183194 1.748448 7 H 2.182129 3.256522 2.152487 1.085521 2.313980 8 H 2.183199 3.263795 2.160638 1.084182 2.902253 9 H 3.478342 3.662488 1.082217 2.180029 4.149780 10 H 2.180071 1.082218 3.662487 3.478358 2.498762 11 C 2.881733 2.384505 1.509915 2.502080 3.851543 12 H 3.911184 3.408324 2.261932 3.375874 4.906092 13 C 2.502098 1.509924 2.384485 2.881678 3.432256 14 H 3.375872 2.261929 3.408308 3.911112 4.270960 15 O 4.565060 3.402472 3.402404 4.565046 4.953466 16 C 3.835037 2.545133 3.511876 4.268649 4.074670 17 O 4.548003 3.152365 4.616441 5.244966 4.693505 18 C 4.268712 3.512021 2.545269 3.835124 4.674736 19 O 5.244966 4.616520 3.152385 4.548004 5.676883 20 C 2.468834 1.574523 2.538972 2.911335 2.644725 21 H 2.654407 2.145838 3.314344 3.297673 2.369643 22 C 2.911304 2.538986 1.574569 2.468863 3.248306 23 H 3.297526 3.314290 2.145866 2.654368 3.366734 6 7 8 9 10 6 H 0.000000 7 H 2.902194 0.000000 8 H 2.318868 1.748457 0.000000 9 H 4.149462 2.498682 2.493414 0.000000 10 H 2.493458 4.149870 4.149418 4.743965 0.000000 11 C 3.308684 3.432252 2.808234 2.174754 3.315204 12 H 4.222082 4.270957 3.461803 2.492171 4.261456 13 C 2.808331 3.851533 3.308530 3.315205 2.174739 14 H 3.461872 4.906068 4.221889 4.261470 2.492125 15 O 5.429278 4.953525 5.429208 3.925284 3.925325 16 C 4.673169 4.674857 5.205753 4.320814 2.811572 17 O 5.265352 5.677032 6.159865 5.471257 3.004248 18 C 5.205911 4.074719 4.673275 2.811743 4.320904 19 O 6.159952 4.693484 5.265359 3.004309 5.471304 20 C 3.432455 3.248458 3.917467 3.475331 2.187448 21 H 3.626514 3.367028 4.345680 4.205847 2.441418 22 C 3.917480 2.644792 3.432484 2.187515 3.475321 23 H 4.345552 2.369638 3.626512 2.441487 4.205780 11 12 13 14 15 11 C 0.000000 12 H 1.075251 0.000000 13 C 1.319795 2.116721 0.000000 14 H 2.116722 2.518835 1.075251 0.000000 15 O 3.308564 3.731774 3.308614 3.731882 0.000000 16 C 3.414830 4.123707 2.943893 3.360055 1.368168 17 O 4.338937 5.006403 3.606878 3.736689 2.231541 18 C 2.944183 3.360367 3.415124 4.124067 1.368157 19 O 3.607012 3.736845 4.339104 5.006647 2.231526 20 C 2.870181 3.830508 2.491794 3.286442 2.347321 21 H 3.855357 4.857513 3.405999 4.167513 3.145039 22 C 2.491861 3.286509 2.870238 3.830584 2.347312 23 H 3.406041 4.167582 3.855365 4.857545 3.145101 16 17 18 19 20 16 C 0.000000 17 O 1.181859 0.000000 18 C 2.269073 3.376049 0.000000 19 O 3.376086 4.407541 1.181864 0.000000 20 C 1.508462 2.430009 2.400753 3.560980 0.000000 21 H 2.140961 2.750428 3.192611 4.296630 1.081975 22 C 2.400770 3.560979 1.508458 2.430007 1.537282 23 H 3.192771 4.296714 2.140910 2.750456 2.229629 21 22 23 21 H 0.000000 22 C 2.229601 0.000000 23 H 2.472231 1.081974 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 -2.342158 -0.774167 -0.571195 2 6 0 -1.065245 -1.290322 0.119972 3 6 0 -1.065139 1.290350 0.120189 4 6 0 -2.342127 0.774391 -0.571011 5 1 0 -2.370106 -1.156756 -1.586672 6 1 0 -3.214747 -1.159363 -0.055775 7 1 0 -2.370145 1.157223 -1.586397 8 1 0 -3.214650 1.159505 -0.055414 9 1 0 -1.045547 2.371994 0.149455 10 1 0 -1.045660 -2.371971 0.149100 11 6 0 -0.920025 0.659803 1.484446 12 1 0 -0.734429 1.259238 2.357599 13 6 0 -0.920099 -0.659992 1.484336 14 1 0 -0.734599 -1.259597 2.357392 15 8 0 2.080162 -0.000036 0.255591 16 6 0 1.456516 -1.134569 -0.186886 17 8 0 1.945961 -2.203805 -0.068697 18 6 0 1.456702 1.134504 -0.187093 19 8 0 1.946107 2.203736 -0.068646 20 6 0 0.117965 -0.768607 -0.778332 21 1 0 -0.007160 -1.236034 -1.746074 22 6 0 0.118012 0.768675 -0.778296 23 1 0 -0.007206 1.236197 -1.745979 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3015463 0.9103501 0.6798469 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 837.7021356094 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.72D-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= 0.999900 0.000012 -0.014169 -0.000024 Ang= 1.62 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RHF) = -609.109439843 A.U. after 15 cycles NFock= 15 Conv=0.59D-09 -V/T= 2.0014 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 -0.001597203 -0.000339965 0.002404452 2 6 0.006986153 0.003406589 -0.005901091 3 6 0.006996887 -0.003400182 -0.005913424 4 6 -0.001589636 0.000338595 0.002401547 5 1 -0.001746188 -0.000613194 0.000419840 6 1 0.000314033 0.000090863 -0.000541651 7 1 -0.001746474 0.000612248 0.000422232 8 1 0.000315091 -0.000091689 -0.000542674 9 1 0.000675877 -0.000621160 0.000658536 10 1 0.000667665 0.000621662 0.000655993 11 6 0.001265451 0.002915065 -0.000153715 12 1 -0.002875810 -0.000004299 0.000548009 13 6 0.001259418 -0.002918087 -0.000152086 14 1 -0.002873786 0.000004312 0.000549140 15 8 -0.003032365 -0.000011237 -0.011768749 16 6 0.010361379 -0.004668768 0.005116979 17 8 -0.007105971 0.014068761 -0.000213432 18 6 0.010308449 0.004700883 0.005237260 19 8 -0.007085902 -0.014079863 -0.000254032 20 6 -0.010662098 -0.004615366 0.006300269 21 1 0.005916768 0.003602469 -0.002774926 22 6 -0.010658264 0.004610790 0.006279383 23 1 0.005906525 -0.003608427 -0.002777861 ------------------------------------------------------------------- Cartesian Forces: Max 0.014079863 RMS 0.004921989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015714451 RMS 0.002179042 Search for a local minimum. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 DE= -7.47D-03 DEPred=-9.95D-03 R= 7.51D-01 TightC=F SS= 1.41D+00 RLast= 5.19D-01 DXNew= 2.7369D+00 1.5566D+00 Trust test= 7.51D-01 RLast= 5.19D-01 DXMaxT set to 1.63D+00 ITU= 1 1 -1 0 0 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00812 0.00950 0.01054 0.01542 0.02046 Eigenvalues --- 0.02160 0.02247 0.02424 0.02801 0.02990 Eigenvalues --- 0.03180 0.03420 0.04065 0.04291 0.04399 Eigenvalues --- 0.04819 0.04863 0.05084 0.05231 0.05451 Eigenvalues --- 0.05550 0.05773 0.05920 0.06226 0.06319 Eigenvalues --- 0.06654 0.08012 0.08133 0.08251 0.08817 Eigenvalues --- 0.09757 0.09851 0.14342 0.15875 0.15970 Eigenvalues --- 0.16537 0.17184 0.22369 0.23518 0.24267 Eigenvalues --- 0.24993 0.25840 0.28561 0.29767 0.30109 Eigenvalues --- 0.30951 0.31083 0.31474 0.31820 0.33238 Eigenvalues --- 0.33420 0.33473 0.33574 0.33614 0.33660 Eigenvalues --- 0.37806 0.38356 0.39731 0.42262 0.42968 Eigenvalues --- 0.44897 0.95130 1.05320 RFO step: Lambda=-5.21926224D-03 EMin= 8.11731126D-03 Quartic linear search produced a step of -0.10173. Iteration 1 RMS(Cart)= 0.02308156 RMS(Int)= 0.00084544 Iteration 2 RMS(Cart)= 0.00091091 RMS(Int)= 0.00022770 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.00022770 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022770 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91204 0.00025 0.00063 0.00899 0.00956 2.92160 R2 2.92635 -0.00014 0.00106 0.00275 0.00398 2.93033 R3 2.05133 0.00001 -0.00041 -0.00291 -0.00329 2.04804 R4 2.04880 -0.00055 -0.00146 -0.00283 -0.00428 2.04452 R5 2.04510 -0.00059 -0.00032 -0.00181 -0.00213 2.04297 R6 2.85334 -0.00072 -0.00055 0.00868 0.00823 2.86158 R7 2.97542 -0.00478 0.00200 -0.05934 -0.05748 2.91793 R8 2.91206 0.00026 0.00063 0.00898 0.00955 2.92161 R9 2.04509 -0.00059 -0.00032 -0.00181 -0.00212 2.04297 R10 2.85333 -0.00072 -0.00055 0.00869 0.00825 2.86157 R11 2.97550 -0.00480 0.00198 -0.05951 -0.05766 2.91784 R12 2.05134 0.00000 -0.00041 -0.00291 -0.00330 2.04804 R13 2.04881 -0.00055 -0.00146 -0.00283 -0.00429 2.04452 R14 4.47798 0.00110 0.00147 0.06947 0.07101 4.54898 R15 4.47797 0.00109 0.00145 0.06940 0.07093 4.54890 R16 2.03193 -0.00013 -0.00028 -0.00060 -0.00088 2.03105 R17 2.49405 0.00082 0.00608 -0.02105 -0.01472 2.47933 R18 2.03193 -0.00012 -0.00028 -0.00060 -0.00088 2.03105 R19 2.58546 -0.00795 -0.00609 -0.01576 -0.02202 2.56344 R20 2.58544 -0.00795 -0.00608 -0.01575 -0.02201 2.56344 R21 2.23339 -0.01571 -0.00401 -0.01131 -0.01532 2.21807 R22 2.85058 0.00051 0.00182 0.00641 0.00828 2.85886 R23 2.23340 -0.01571 -0.00402 -0.01132 -0.01533 2.21807 R24 2.85057 0.00051 0.00181 0.00641 0.00827 2.85885 R25 2.04464 0.00006 -0.00067 0.00108 0.00038 2.04501 R26 2.90504 -0.00277 -0.00130 0.00615 0.00465 2.90969 R27 2.04463 0.00006 -0.00067 0.00108 0.00038 2.04501 A1 1.91228 -0.00049 -0.00070 -0.00525 -0.00602 1.90626 A2 1.89955 0.00008 -0.00069 0.00185 0.00101 1.90056 A3 1.91207 0.00026 -0.00016 0.00287 0.00277 1.91484 A4 1.93110 -0.00022 0.00119 0.00131 0.00271 1.93381 A5 1.93398 0.00072 -0.00098 0.00409 0.00309 1.93706 A6 1.87421 -0.00034 0.00136 -0.00480 -0.00344 1.87077 A7 1.94104 0.00000 -0.00191 -0.00104 -0.00323 1.93781 A8 1.92315 -0.00129 -0.00331 -0.01708 -0.02054 1.90262 A9 1.82949 0.00065 -0.00007 0.01567 0.01554 1.84503 A10 1.97271 -0.00065 -0.00243 -0.01030 -0.01276 1.95995 A11 1.91021 0.00018 0.00182 0.00779 0.00964 1.91985 A12 1.88070 0.00127 0.00617 0.00755 0.01386 1.89456 A13 1.94097 0.00001 -0.00192 -0.00100 -0.00320 1.93777 A14 1.92313 -0.00129 -0.00331 -0.01708 -0.02053 1.90260 A15 1.82947 0.00065 -0.00007 0.01570 0.01558 1.84505 A16 1.97274 -0.00065 -0.00242 -0.01034 -0.01279 1.95995 A17 1.91024 0.00018 0.00181 0.00775 0.00960 1.91984 A18 1.88074 0.00127 0.00616 0.00755 0.01386 1.89460 A19 1.91229 -0.00049 -0.00069 -0.00527 -0.00602 1.90626 A20 1.93110 -0.00023 0.00119 0.00133 0.00273 1.93383 A21 1.93398 0.00072 -0.00099 0.00408 0.00307 1.93705 A22 1.89955 0.00008 -0.00070 0.00186 0.00101 1.90056 A23 1.91204 0.00026 -0.00016 0.00288 0.00278 1.91482 A24 1.87422 -0.00034 0.00137 -0.00481 -0.00345 1.87077 A25 1.61986 -0.00074 0.00092 -0.01328 -0.01254 1.60732 A26 1.61982 -0.00074 0.00092 -0.01330 -0.01255 1.60727 A27 2.11471 0.00052 -0.00019 0.00402 0.00346 2.11817 A28 2.00152 -0.00056 -0.00154 -0.00121 -0.00287 1.99864 A29 2.16224 0.00006 0.00065 0.00269 0.00296 2.16520 A30 2.00153 -0.00056 -0.00153 -0.00123 -0.00288 1.99865 A31 2.11469 0.00052 -0.00019 0.00404 0.00348 2.11817 A32 2.16225 0.00006 0.00065 0.00268 0.00295 2.16519 A33 1.95550 0.00089 -0.00149 0.01521 0.01270 1.96820 A34 2.12834 -0.00067 0.00141 0.00271 0.00440 2.13274 A35 1.90721 0.00147 0.00026 0.00661 0.00632 1.91354 A36 2.24744 -0.00077 -0.00176 -0.00920 -0.01067 2.23677 A37 2.12833 -0.00067 0.00141 0.00272 0.00442 2.13274 A38 1.90722 0.00146 0.00026 0.00662 0.00632 1.91354 A39 2.24744 -0.00077 -0.00176 -0.00920 -0.01066 2.23678 A40 1.94201 0.00143 0.00392 0.01476 0.01884 1.96085 A41 1.85484 0.00131 0.00203 0.03600 0.03835 1.89319 A42 1.90854 0.00058 -0.00042 0.00232 0.00192 1.91046 A43 1.92677 -0.00064 -0.00158 -0.02126 -0.02361 1.90316 A44 1.81581 -0.00170 -0.00211 -0.00244 -0.00489 1.81092 A45 2.01755 -0.00092 -0.00175 -0.02946 -0.03169 1.98586 A46 1.61151 -0.00097 -0.00056 -0.02523 -0.02614 1.58537 A47 1.94213 0.00142 0.00392 0.01461 0.01869 1.96082 A48 1.90848 0.00059 -0.00042 0.00236 0.00196 1.91044 A49 1.85482 0.00131 0.00202 0.03599 0.03834 1.89316 A50 1.81580 -0.00169 -0.00211 -0.00242 -0.00487 1.81093 A51 1.92670 -0.00063 -0.00157 -0.02112 -0.02346 1.90324 A52 2.01759 -0.00093 -0.00176 -0.02951 -0.03175 1.98584 A53 1.61158 -0.00097 -0.00055 -0.02523 -0.02613 1.58545 D1 3.12534 0.00020 -0.00200 -0.00920 -0.01126 3.11408 D2 0.92373 0.00201 0.00468 0.01778 0.02229 0.94602 D3 -1.09534 0.00079 -0.00086 0.00863 0.00773 -1.08761 D4 -1.04420 -0.00033 -0.00140 -0.00967 -0.01100 -1.05520 D5 3.03738 0.00148 0.00528 0.01731 0.02254 3.05992 D6 1.01831 0.00026 -0.00026 0.00817 0.00798 1.02629 D7 1.00028 -0.00054 -0.00025 -0.01275 -0.01300 0.98728 D8 -1.20133 0.00127 0.00643 0.01423 0.02054 -1.18078 D9 3.06279 0.00005 0.00089 0.00508 0.00598 3.06877 D10 0.00007 0.00000 0.00001 -0.00002 -0.00002 0.00005 D11 2.09455 -0.00035 -0.00057 -0.00026 -0.00092 2.09363 D12 -2.11176 -0.00046 0.00127 -0.00278 -0.00149 -2.11325 D13 -2.09439 0.00036 0.00057 0.00023 0.00090 -2.09350 D14 0.00008 0.00000 0.00000 -0.00001 -0.00001 0.00008 D15 2.07696 -0.00011 0.00184 -0.00253 -0.00058 2.07639 D16 2.11193 0.00046 -0.00126 0.00274 0.00146 2.11339 D17 -2.07678 0.00011 -0.00184 0.00251 0.00056 -2.07623 D18 0.00010 0.00000 0.00000 -0.00001 -0.00001 0.00008 D19 -0.51399 0.00036 -0.00148 -0.00398 -0.00554 -0.51953 D20 1.58808 -0.00034 -0.00206 -0.00848 -0.01065 1.57742 D21 -2.58243 0.00019 -0.00167 -0.00572 -0.00745 -2.58987 D22 -0.97446 -0.00212 -0.00453 -0.02169 -0.02612 -1.00058 D23 2.26745 -0.00235 0.00351 -0.08007 -0.07644 2.19102 D24 3.12508 -0.00063 0.00198 0.00069 0.00257 3.12765 D25 0.08381 -0.00087 0.01002 -0.05769 -0.04774 0.03606 D26 1.01216 -0.00132 -0.00308 -0.00781 -0.01097 1.00119 D27 -2.02912 -0.00156 0.00496 -0.06619 -0.06128 -2.09039 D28 3.08876 -0.00096 0.00044 0.00337 0.00366 3.09241 D29 -1.09631 -0.00011 0.00216 0.00826 0.01067 -1.08564 D30 1.09266 -0.00005 0.00106 -0.00334 -0.00228 1.09038 D31 -1.11111 -0.00051 -0.00093 0.01474 0.01366 -1.09745 D32 0.98701 0.00034 0.00079 0.01963 0.02067 1.00768 D33 -3.10721 0.00040 -0.00032 0.00803 0.00773 -3.09948 D34 1.04044 -0.00040 0.00139 0.01168 0.01289 1.05333 D35 3.13856 0.00045 0.00311 0.01657 0.01990 -3.12473 D36 -0.95566 0.00051 0.00200 0.00498 0.00696 -0.94870 D37 -3.12543 -0.00020 0.00199 0.00926 0.01130 -3.11413 D38 1.04411 0.00033 0.00138 0.00971 0.01102 1.05513 D39 -1.00037 0.00054 0.00024 0.01279 0.01302 -0.98735 D40 -0.92384 -0.00201 -0.00469 -0.01774 -0.02225 -0.94610 D41 -3.03750 -0.00148 -0.00529 -0.01730 -0.02253 -3.06003 D42 1.20121 -0.00127 -0.00644 -0.01421 -0.02053 1.18068 D43 1.09526 -0.00079 0.00086 -0.00857 -0.00767 1.08758 D44 -1.01840 -0.00026 0.00025 -0.00813 -0.00795 -1.02635 D45 -3.06288 -0.00005 -0.00089 -0.00504 -0.00595 -3.06882 D46 -2.26748 0.00235 -0.00352 0.08011 0.07647 -2.19102 D47 0.97443 0.00211 0.00452 0.02171 0.02613 1.00056 D48 -0.08392 0.00087 -0.01004 0.05776 0.04779 -0.03613 D49 -3.12519 0.00063 -0.00200 -0.00064 -0.00254 -3.12773 D50 2.02910 0.00156 -0.00498 0.06619 0.06126 2.09036 D51 -1.01217 0.00132 0.00306 0.00779 0.01093 -1.00125 D52 -3.08888 0.00096 -0.00043 -0.00329 -0.00357 -3.09245 D53 -1.09277 0.00005 -0.00104 0.00338 0.00233 -1.09044 D54 1.09621 0.00011 -0.00216 -0.00826 -0.01067 1.08554 D55 1.11107 0.00051 0.00096 -0.01471 -0.01361 1.09746 D56 3.10717 -0.00040 0.00035 -0.00804 -0.00771 3.09946 D57 -0.98703 -0.00035 -0.00077 -0.01968 -0.02071 -1.00774 D58 -1.04057 0.00040 -0.00138 -0.01158 -0.01278 -1.05335 D59 0.95553 -0.00052 -0.00199 -0.00491 -0.00688 0.94865 D60 -3.13867 -0.00046 -0.00311 -0.01655 -0.01988 3.12463 D61 -1.58798 0.00033 0.00206 0.00841 0.01058 -1.57740 D62 0.51411 -0.00036 0.00148 0.00392 0.00547 0.51958 D63 2.58251 -0.00020 0.00167 0.00566 0.00739 2.58990 D64 -0.08981 0.00083 0.00312 0.03383 0.03686 -0.05295 D65 0.08966 -0.00083 -0.00313 -0.03378 -0.03682 0.05283 D66 0.00003 0.00000 0.00001 -0.00002 -0.00001 0.00002 D67 3.03820 0.00027 -0.00839 0.06025 0.05187 3.09007 D68 -3.03814 -0.00027 0.00841 -0.06030 -0.05191 -3.09005 D69 0.00003 0.00000 0.00001 -0.00003 -0.00003 0.00000 D70 2.95399 0.00040 -0.01393 0.09786 0.08431 3.03830 D71 -0.20689 0.00174 -0.01657 0.10368 0.08744 -0.11944 D72 -2.95449 -0.00037 0.01400 -0.09701 -0.08338 -3.03787 D73 0.20702 -0.00175 0.01657 -0.10381 -0.08758 0.11944 D74 -1.93465 -0.00152 0.00925 -0.06868 -0.05920 -1.99385 D75 2.29347 -0.00364 0.00524 -0.10910 -0.10351 2.18996 D76 0.11849 -0.00111 0.00940 -0.06016 -0.05052 0.06797 D77 1.18596 -0.00006 0.00648 -0.06215 -0.05560 1.13036 D78 -0.86911 -0.00218 0.00248 -0.10257 -0.09990 -0.96901 D79 -3.04409 0.00035 0.00664 -0.05364 -0.04691 -3.09101 D80 1.93429 0.00154 -0.00924 0.06899 0.05953 1.99382 D81 -0.11882 0.00113 -0.00939 0.06049 0.05085 -0.06797 D82 -2.29381 0.00366 -0.00523 0.10939 0.10381 -2.19000 D83 -1.18562 0.00004 -0.00655 0.06138 0.05476 -1.13085 D84 3.04445 -0.00037 -0.00671 0.05288 0.04609 3.09054 D85 0.86947 0.00216 -0.00255 0.10179 0.09905 0.96852 D86 0.60655 -0.00005 -0.00224 -0.01718 -0.01932 0.58722 D87 2.71451 0.00211 0.00285 0.01052 0.01323 2.72775 D88 -1.51416 -0.00118 -0.00207 -0.02808 -0.02926 -1.54342 D89 0.00009 0.00000 0.00000 -0.00004 -0.00005 0.00005 D90 2.07634 0.00102 0.00320 0.01678 0.02003 2.09637 D91 -2.09148 -0.00151 -0.00112 -0.02858 -0.02949 -2.12097 D92 -2.07605 -0.00103 -0.00321 -0.01702 -0.02027 -2.09632 D93 0.00019 -0.00001 0.00000 -0.00019 -0.00019 0.00000 D94 2.11556 -0.00254 -0.00433 -0.04555 -0.04972 2.06584 D95 2.09170 0.00151 0.00112 0.02850 0.02942 2.12112 D96 -2.11523 0.00253 0.00433 0.04533 0.04950 -2.06574 D97 0.00013 0.00000 0.00001 -0.00004 -0.00003 0.00010 D98 -0.60645 0.00005 0.00224 0.01716 0.01930 -0.58715 D99 -2.71451 -0.00210 -0.00285 -0.01043 -0.01315 -2.72766 D100 1.51420 0.00118 0.00206 0.02807 0.02926 1.54345 Item Value Threshold Converged? Maximum Force 0.015714 0.000015 NO RMS Force 0.002179 0.000010 NO Maximum Displacement 0.166221 0.000060 NO RMS Displacement 0.023115 0.000040 NO Predicted change in Energy=-3.233715D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.356248 -0.775705 -0.525752 2 6 0 -1.042437 -1.284460 0.110895 3 6 0 -1.042725 1.284143 0.110654 4 6 0 -2.356445 0.774956 -0.525855 5 1 0 -2.428597 -1.160622 -1.536283 6 1 0 -3.202794 -1.163245 0.025345 7 1 0 -2.428969 1.159740 -1.536424 8 1 0 -3.203046 1.162342 0.025263 9 1 0 -1.024187 2.364345 0.150424 10 1 0 -1.023597 -2.364647 0.150871 11 6 0 -0.881764 0.655994 1.479070 12 1 0 -0.732432 1.257990 2.356829 13 6 0 -0.881631 -0.656012 1.479193 14 1 0 -0.732179 -1.257803 2.357074 15 8 0 2.127800 0.000310 0.074026 16 6 0 1.462905 -1.129493 -0.274672 17 8 0 1.932613 -2.197186 -0.143920 18 6 0 1.462579 1.129842 -0.274916 19 8 0 1.932141 2.197676 -0.144789 20 6 0 0.091401 -0.769948 -0.802312 21 1 0 -0.034648 -1.206450 -1.784493 22 6 0 0.091185 0.769796 -0.802473 23 1 0 -0.035086 1.206045 -1.784736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546043 0.000000 3 C 2.524545 2.568603 0.000000 4 C 1.550661 2.524532 1.546051 0.000000 5 H 1.083775 2.156379 3.257287 2.184636 0.000000 6 H 1.081913 2.165446 3.265407 2.185578 1.743006 7 H 2.184650 3.257337 2.156389 1.083775 2.320362 8 H 2.185569 3.265334 2.165436 1.081911 2.904196 9 H 3.477286 3.649065 1.081093 2.181381 4.152438 10 H 2.181402 1.081091 3.649062 3.477291 2.504035 11 C 2.871093 2.379723 1.514280 2.491698 3.845145 12 H 3.883550 3.406520 2.267657 3.343741 4.887021 13 C 2.491711 1.514281 2.379717 2.871056 3.426489 14 H 3.343755 2.267662 3.406513 3.883507 4.248000 15 O 4.590056 3.420876 3.420789 4.590031 4.970072 16 C 3.843713 2.539569 3.500328 4.275214 4.091017 17 O 4.534394 3.122326 4.586621 5.232162 4.693964 18 C 4.275216 3.500402 2.539492 3.843678 4.688126 19 O 5.232247 4.586803 3.122439 4.534459 5.677188 20 C 2.463230 1.544104 2.517744 2.907767 2.653626 21 H 2.675779 2.148073 3.287986 3.301648 2.407218 22 C 2.907761 2.517798 1.544054 2.463217 3.257958 23 H 3.301541 3.287977 2.148008 2.675692 3.375165 6 7 8 9 10 6 H 0.000000 7 H 2.904167 0.000000 8 H 2.325587 1.743005 0.000000 9 H 4.147995 2.503986 2.491566 0.000000 10 H 2.491591 4.152510 4.147942 4.728992 0.000000 11 C 3.287876 3.426486 2.785371 2.168881 3.302802 12 H 4.171437 4.247977 3.398423 2.485430 4.251415 13 C 2.785455 3.845146 3.287748 3.302802 2.168877 14 H 3.398506 4.887017 4.171286 4.251414 2.485430 15 O 5.456323 4.970108 5.456245 3.940751 3.940841 16 C 4.675457 4.688207 5.207068 4.309667 2.808805 17 O 5.241192 5.677272 6.139222 5.443975 2.975588 18 C 5.207122 4.091020 4.675384 2.808721 4.309736 19 O 6.139405 4.693958 5.241277 2.975702 5.444134 20 C 3.419272 3.258048 3.907941 3.460641 2.166759 21 H 3.648908 3.375376 4.350303 4.180152 2.462737 22 C 3.907970 2.653661 3.419239 2.166715 3.460685 23 H 4.350208 2.407173 3.648832 2.462686 4.180141 11 12 13 14 15 11 C 0.000000 12 H 1.074784 0.000000 13 C 1.312006 2.110902 0.000000 14 H 2.110896 2.515792 1.074785 0.000000 15 O 3.385490 3.869610 3.385547 3.869708 0.000000 16 C 3.429438 4.176646 2.965986 3.429423 1.356514 17 O 4.323824 5.029359 3.595787 3.773398 2.216886 18 C 2.965964 3.429370 3.429504 4.176743 1.356512 19 O 3.596076 3.773732 4.324138 5.029737 2.216885 20 C 2.860955 3.843359 2.482949 3.301213 2.346953 21 H 3.851901 4.869385 3.416432 4.200210 3.096214 22 C 2.482945 3.301192 2.860996 3.843413 2.346947 23 H 3.416409 4.200185 3.851899 4.869402 3.096267 16 17 18 19 20 16 C 0.000000 17 O 1.173750 0.000000 18 C 2.259335 3.362619 0.000000 19 O 3.362604 4.394862 1.173751 0.000000 20 C 1.512845 2.420857 2.401558 3.553513 0.000000 21 H 2.127944 2.746480 3.158920 4.259691 1.082174 22 C 2.401559 3.553524 1.512836 2.420849 1.539744 23 H 3.158957 4.259824 2.127996 2.746405 2.210363 21 22 23 21 H 0.000000 22 C 2.210373 0.000000 23 H 2.412496 1.082174 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 -2.339052 -0.775168 -0.582729 2 6 0 -1.051708 -1.284280 0.105602 3 6 0 -1.051531 1.284323 0.105830 4 6 0 -2.338970 0.775493 -0.582550 5 1 0 -2.371197 -1.159890 -1.595411 6 1 0 -3.206928 -1.162651 -0.065831 7 1 0 -2.371151 1.160472 -1.595132 8 1 0 -3.206763 1.162936 -0.065488 9 1 0 -1.034398 2.364514 0.146510 10 1 0 -1.034666 -2.364478 0.146094 11 6 0 -0.945266 0.655898 1.479451 12 1 0 -0.830877 1.257708 2.362570 13 6 0 -0.945371 -0.656108 1.479333 14 1 0 -0.831080 -1.258085 2.362354 15 8 0 2.117713 -0.000090 0.195166 16 6 0 1.467021 -1.129706 -0.179927 17 8 0 1.930964 -2.197509 -0.030787 18 6 0 1.467106 1.129629 -0.179761 19 8 0 1.931307 2.197352 -0.030851 20 6 0 0.117665 -0.769813 -0.761663 21 1 0 0.030725 -1.206115 -1.748164 22 6 0 0.117729 0.769931 -0.761544 23 1 0 0.030726 1.206380 -1.747973 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3116334 0.9096674 0.6799616 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 839.3507413799 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.69D-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= 0.999995 -0.000006 0.003178 0.000011 Ang= -0.36 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RHF) = -609.112806629 A.U. after 14 cycles NFock= 14 Conv=0.76D-09 -V/T= 2.0011 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 0.001471896 0.001032655 0.001687293 2 6 -0.003574038 -0.002078747 0.001750366 3 6 -0.003604540 0.002088644 0.001758614 4 6 0.001472641 -0.001030391 0.001692963 5 1 -0.001432432 -0.000638796 -0.001121788 6 1 -0.000569607 -0.000291336 0.000731691 7 1 -0.001432307 0.000636458 -0.001122711 8 1 -0.000571334 0.000292356 0.000731194 9 1 0.000511681 0.000587544 -0.000053333 10 1 0.000510561 -0.000587440 -0.000055423 11 6 0.001369311 0.012385101 -0.001260235 12 1 -0.001591137 0.000479354 0.000263671 13 6 0.001372392 -0.012385834 -0.001254272 14 1 -0.001590613 -0.000480126 0.000261865 15 8 0.003943101 -0.000000772 -0.004487885 16 6 -0.002904268 0.002346950 0.001367184 17 8 0.001602304 -0.002036528 0.001040276 18 6 -0.002868388 -0.002348665 0.001290044 19 8 0.001590047 0.002039278 0.001068251 20 6 0.000298994 0.002820113 -0.000571102 21 1 0.002844654 0.000935451 -0.001579383 22 6 0.000293612 -0.002834513 -0.000559855 23 1 0.002857469 -0.000930757 -0.001577425 ------------------------------------------------------------------- Cartesian Forces: Max 0.012385834 RMS 0.002705406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011315131 RMS 0.001162995 Search for a local minimum. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -3.37D-03 DEPred=-3.23D-03 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 4.18D-01 DXNew= 2.7369D+00 1.2536D+00 Trust test= 1.04D+00 RLast= 4.18D-01 DXMaxT set to 1.63D+00 ITU= 1 1 1 -1 0 0 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00817 0.00823 0.01057 0.01537 0.01886 Eigenvalues --- 0.02154 0.02227 0.02430 0.02687 0.02986 Eigenvalues --- 0.03181 0.03392 0.03994 0.04232 0.04395 Eigenvalues --- 0.04766 0.04916 0.05221 0.05222 0.05428 Eigenvalues --- 0.05536 0.05748 0.05864 0.06225 0.06383 Eigenvalues --- 0.06626 0.08001 0.08050 0.08628 0.08847 Eigenvalues --- 0.09683 0.09789 0.14468 0.15968 0.16028 Eigenvalues --- 0.17177 0.17549 0.22787 0.23805 0.24170 Eigenvalues --- 0.24996 0.25995 0.29068 0.29814 0.30335 Eigenvalues --- 0.30951 0.31083 0.31509 0.31783 0.33046 Eigenvalues --- 0.33420 0.33478 0.33598 0.33614 0.33663 Eigenvalues --- 0.37221 0.38965 0.39613 0.41589 0.43062 Eigenvalues --- 0.48602 0.95130 1.10029 RFO step: Lambda=-1.79495493D-03 EMin= 8.16821361D-03 Quartic linear search produced a step of 0.24924. Iteration 1 RMS(Cart)= 0.01944531 RMS(Int)= 0.00071346 Iteration 2 RMS(Cart)= 0.00081720 RMS(Int)= 0.00030925 Iteration 3 RMS(Cart)= 0.00000102 RMS(Int)= 0.00030924 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030924 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92160 -0.00072 0.00238 -0.00172 0.00067 2.92227 R2 2.93033 0.00092 0.00099 0.00231 0.00362 2.93395 R3 2.04804 0.00155 -0.00082 0.00289 0.00206 2.05010 R4 2.04452 0.00092 -0.00107 0.00183 0.00076 2.04528 R5 2.04297 0.00059 -0.00053 0.00052 -0.00001 2.04295 R6 2.86158 -0.00157 0.00205 -0.00448 -0.00241 2.85917 R7 2.91793 0.00377 -0.01433 0.01521 0.00086 2.91879 R8 2.92161 -0.00073 0.00238 -0.00175 0.00064 2.92225 R9 2.04297 0.00059 -0.00053 0.00052 -0.00001 2.04296 R10 2.86157 -0.00157 0.00206 -0.00448 -0.00241 2.85917 R11 2.91784 0.00379 -0.01437 0.01565 0.00126 2.91910 R12 2.04804 0.00155 -0.00082 0.00289 0.00207 2.05010 R13 2.04452 0.00092 -0.00107 0.00184 0.00077 2.04528 R14 4.54898 0.00141 0.01770 0.04811 0.06581 4.61479 R15 4.54890 0.00141 0.01768 0.04825 0.06593 4.61482 R16 2.03105 0.00026 -0.00022 0.00001 -0.00021 2.03083 R17 2.47933 0.01132 -0.00367 0.02979 0.02617 2.50550 R18 2.03105 0.00026 -0.00022 0.00000 -0.00022 2.03083 R19 2.56344 0.00013 -0.00549 0.00132 -0.00425 2.55919 R20 2.56344 0.00013 -0.00548 0.00132 -0.00424 2.55919 R21 2.21807 0.00261 -0.00382 0.00417 0.00035 2.21842 R22 2.85886 0.00066 0.00206 -0.00015 0.00193 2.86079 R23 2.21807 0.00261 -0.00382 0.00417 0.00035 2.21842 R24 2.85885 0.00067 0.00206 -0.00014 0.00194 2.86079 R25 2.04501 0.00063 0.00009 0.00138 0.00148 2.04649 R26 2.90969 -0.00056 0.00116 -0.00830 -0.00742 2.90227 R27 2.04501 0.00062 0.00009 0.00137 0.00147 2.04648 A1 1.90626 0.00085 -0.00150 0.00537 0.00378 1.91003 A2 1.90056 -0.00008 0.00025 0.00026 0.00040 1.90096 A3 1.91484 -0.00053 0.00069 -0.00454 -0.00379 1.91104 A4 1.93381 -0.00081 0.00067 -0.00053 0.00033 1.93413 A5 1.93706 0.00032 0.00077 0.00019 0.00097 1.93803 A6 1.87077 0.00022 -0.00086 -0.00096 -0.00187 1.86890 A7 1.93781 0.00061 -0.00081 0.00764 0.00679 1.94460 A8 1.90262 -0.00052 -0.00512 -0.00700 -0.01215 1.89047 A9 1.84503 -0.00061 0.00387 0.00174 0.00550 1.85053 A10 1.95995 -0.00038 -0.00318 0.00401 0.00071 1.96066 A11 1.91985 0.00024 0.00240 -0.00071 0.00169 1.92154 A12 1.89456 0.00066 0.00346 -0.00617 -0.00261 1.89195 A13 1.93777 0.00061 -0.00080 0.00767 0.00683 1.94460 A14 1.90260 -0.00052 -0.00512 -0.00698 -0.01214 1.89046 A15 1.84505 -0.00062 0.00388 0.00166 0.00543 1.85049 A16 1.95995 -0.00038 -0.00319 0.00402 0.00071 1.96067 A17 1.91984 0.00024 0.00239 -0.00066 0.00174 1.92158 A18 1.89460 0.00065 0.00346 -0.00620 -0.00265 1.89195 A19 1.90626 0.00085 -0.00150 0.00533 0.00373 1.91000 A20 1.93383 -0.00081 0.00068 -0.00057 0.00029 1.93412 A21 1.93705 0.00033 0.00077 0.00022 0.00100 1.93805 A22 1.90056 -0.00008 0.00025 0.00026 0.00040 1.90096 A23 1.91482 -0.00054 0.00069 -0.00449 -0.00375 1.91107 A24 1.87077 0.00022 -0.00086 -0.00096 -0.00187 1.86890 A25 1.60732 0.00027 -0.00313 -0.00571 -0.00895 1.59837 A26 1.60727 0.00027 -0.00313 -0.00568 -0.00892 1.59835 A27 2.11817 0.00015 0.00086 -0.00282 -0.00253 2.11563 A28 1.99864 -0.00094 -0.00072 0.00089 0.00011 1.99875 A29 2.16520 0.00082 0.00074 0.00342 0.00358 2.16878 A30 1.99865 -0.00094 -0.00072 0.00089 0.00011 1.99876 A31 2.11817 0.00014 0.00087 -0.00283 -0.00254 2.11563 A32 2.16519 0.00082 0.00073 0.00342 0.00358 2.16877 A33 1.96820 -0.00072 0.00317 0.00065 0.00144 1.96963 A34 2.13274 -0.00124 0.00110 -0.00412 -0.00227 2.13047 A35 1.91354 0.00055 0.00158 0.00269 0.00276 1.91629 A36 2.23677 0.00070 -0.00266 0.00149 -0.00042 2.23636 A37 2.13274 -0.00124 0.00110 -0.00413 -0.00228 2.13046 A38 1.91354 0.00055 0.00158 0.00268 0.00275 1.91629 A39 2.23678 0.00070 -0.00266 0.00148 -0.00043 2.23634 A40 1.96085 0.00039 0.00470 0.00212 0.00710 1.96795 A41 1.89319 0.00011 0.00956 0.00624 0.01594 1.90913 A42 1.91046 0.00058 0.00048 0.00525 0.00575 1.91621 A43 1.90316 -0.00031 -0.00588 -0.00925 -0.01534 1.88782 A44 1.81092 -0.00010 -0.00122 0.00208 0.00027 1.81119 A45 1.98586 -0.00067 -0.00790 -0.00683 -0.01494 1.97091 A46 1.58537 -0.00034 -0.00651 -0.01096 -0.01760 1.56777 A47 1.96082 0.00040 0.00466 0.00234 0.00729 1.96810 A48 1.91044 0.00058 0.00049 0.00519 0.00570 1.91615 A49 1.89316 0.00011 0.00955 0.00625 0.01595 1.90911 A50 1.81093 -0.00010 -0.00121 0.00206 0.00026 1.81119 A51 1.90324 -0.00032 -0.00585 -0.00950 -0.01556 1.88769 A52 1.98584 -0.00067 -0.00791 -0.00674 -0.01487 1.97097 A53 1.58545 -0.00034 -0.00651 -0.01096 -0.01760 1.56785 D1 3.11408 0.00052 -0.00281 0.00535 0.00249 3.11657 D2 0.94602 0.00096 0.00555 -0.00002 0.00551 0.95153 D3 -1.08761 0.00077 0.00193 0.00965 0.01158 -1.07603 D4 -1.05520 0.00000 -0.00274 0.00814 0.00545 -1.04975 D5 3.05992 0.00044 0.00562 0.00277 0.00847 3.06839 D6 1.02629 0.00025 0.00199 0.01244 0.01454 1.04082 D7 0.98728 -0.00009 -0.00324 0.00456 0.00129 0.98858 D8 -1.18078 0.00035 0.00512 -0.00081 0.00432 -1.17647 D9 3.06877 0.00016 0.00149 0.00886 0.01038 3.07915 D10 0.00005 0.00000 0.00000 0.00003 0.00002 0.00008 D11 2.09363 -0.00006 -0.00023 0.00341 0.00310 2.09673 D12 -2.11325 -0.00010 -0.00037 0.00198 0.00160 -2.11165 D13 -2.09350 0.00006 0.00022 -0.00340 -0.00310 -2.09660 D14 0.00008 0.00000 0.00000 -0.00002 -0.00002 0.00005 D15 2.07639 -0.00004 -0.00014 -0.00145 -0.00153 2.07486 D16 2.11339 0.00010 0.00036 -0.00197 -0.00160 2.11179 D17 -2.07623 0.00004 0.00014 0.00141 0.00148 -2.07475 D18 0.00008 0.00000 0.00000 -0.00002 -0.00003 0.00006 D19 -0.51953 -0.00075 -0.00138 -0.00850 -0.00988 -0.52941 D20 1.57742 -0.00026 -0.00266 -0.00203 -0.00475 1.57267 D21 -2.58987 -0.00020 -0.00186 -0.00272 -0.00456 -2.59443 D22 -1.00058 0.00005 -0.00651 0.00229 -0.00421 -1.00480 D23 2.19102 -0.00048 -0.01905 -0.02956 -0.04851 2.14251 D24 3.12765 -0.00009 0.00064 -0.00519 -0.00466 3.12299 D25 0.03606 -0.00062 -0.01190 -0.03704 -0.04896 -0.01289 D26 1.00119 -0.00060 -0.00273 -0.00264 -0.00545 0.99574 D27 -2.09039 -0.00113 -0.01527 -0.03448 -0.04975 -2.14014 D28 3.09241 -0.00049 0.00091 -0.00288 -0.00234 3.09007 D29 -1.08564 -0.00056 0.00266 -0.00892 -0.00619 -1.09183 D30 1.09038 -0.00095 -0.00057 -0.00988 -0.01042 1.07997 D31 -1.09745 0.00000 0.00340 0.00684 0.00993 -1.08752 D32 1.00768 -0.00007 0.00515 0.00081 0.00608 1.01376 D33 -3.09948 -0.00046 0.00193 -0.00015 0.00185 -3.09763 D34 1.05333 0.00011 0.00321 0.00733 0.01018 1.06351 D35 -3.12473 0.00004 0.00496 0.00129 0.00633 -3.11840 D36 -0.94870 -0.00035 0.00173 0.00033 0.00210 -0.94660 D37 -3.11413 -0.00052 0.00282 -0.00545 -0.00257 -3.11670 D38 1.05513 0.00000 0.00275 -0.00816 -0.00547 1.04966 D39 -0.98735 0.00009 0.00325 -0.00461 -0.00134 -0.98869 D40 -0.94610 -0.00095 -0.00555 -0.00003 -0.00556 -0.95165 D41 -3.06003 -0.00043 -0.00562 -0.00275 -0.00845 -3.06848 D42 1.18068 -0.00035 -0.00512 0.00080 -0.00432 1.17636 D43 1.08758 -0.00077 -0.00191 -0.00978 -0.01170 1.07589 D44 -1.02635 -0.00025 -0.00198 -0.01250 -0.01459 -1.04094 D45 -3.06882 -0.00016 -0.00148 -0.00894 -0.01046 -3.07929 D46 -2.19102 0.00048 0.01906 0.02957 0.04853 -2.14248 D47 1.00056 -0.00005 0.00651 -0.00225 0.00425 1.00482 D48 -0.03613 0.00063 0.01191 0.03711 0.04904 0.01291 D49 -3.12773 0.00009 -0.00063 0.00529 0.00476 -3.12297 D50 2.09036 0.00114 0.01527 0.03461 0.04987 2.14023 D51 -1.00125 0.00060 0.00272 0.00278 0.00559 -0.99566 D52 -3.09245 0.00049 -0.00089 0.00268 0.00216 -3.09029 D53 -1.09044 0.00095 0.00058 0.00976 0.01031 -1.08013 D54 1.08554 0.00057 -0.00266 0.00888 0.00615 1.09169 D55 1.09746 0.00000 -0.00339 -0.00707 -0.01014 1.08731 D56 3.09946 0.00045 -0.00192 0.00001 -0.00199 3.09747 D57 -1.00774 0.00007 -0.00516 -0.00088 -0.00615 -1.01389 D58 -1.05335 -0.00011 -0.00319 -0.00758 -0.01041 -1.06376 D59 0.94865 0.00035 -0.00171 -0.00050 -0.00226 0.94640 D60 3.12463 -0.00004 -0.00495 -0.00138 -0.00642 3.11822 D61 -1.57740 0.00026 0.00264 0.00225 0.00496 -1.57244 D62 0.51958 0.00076 0.00136 0.00864 0.01001 0.52959 D63 2.58990 0.00020 0.00184 0.00292 0.00474 2.59465 D64 -0.05295 -0.00012 0.00919 0.00676 0.01587 -0.03707 D65 0.05283 0.00012 -0.00918 -0.00685 -0.01596 0.03688 D66 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D67 3.09007 0.00053 0.01293 0.03262 0.04563 3.13570 D68 -3.09005 -0.00053 -0.01294 -0.03259 -0.04562 -3.13567 D69 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00002 D70 3.03830 0.00028 0.02101 0.07538 0.09650 3.13480 D71 -0.11944 0.00142 0.02179 0.07938 0.10125 -0.01819 D72 -3.03787 -0.00030 -0.02078 -0.07732 -0.09820 -3.13607 D73 0.11944 -0.00142 -0.02183 -0.07916 -0.10106 0.01838 D74 -1.99385 -0.00160 -0.01476 -0.05378 -0.06839 -2.06225 D75 2.18996 -0.00177 -0.02580 -0.05670 -0.08248 2.10748 D76 0.06797 -0.00078 -0.01259 -0.04524 -0.05779 0.01017 D77 1.13036 -0.00040 -0.01386 -0.04954 -0.06329 1.06707 D78 -0.96901 -0.00057 -0.02490 -0.05246 -0.07738 -1.04640 D79 -3.09101 0.00043 -0.01169 -0.04100 -0.05269 3.13948 D80 1.99382 0.00158 0.01484 0.05326 0.06796 2.06178 D81 -0.06797 0.00076 0.01267 0.04468 0.05732 -0.01065 D82 -2.19000 0.00176 0.02587 0.05618 0.08204 -2.10796 D83 -1.13085 0.00041 0.01365 0.05134 0.06489 -1.06596 D84 3.09054 -0.00041 0.01149 0.04277 0.05425 -3.13839 D85 0.96852 0.00058 0.02469 0.05426 0.07897 1.04749 D86 0.58722 0.00002 -0.00482 -0.00269 -0.00733 0.57989 D87 2.72775 0.00037 0.00330 -0.00192 0.00170 2.72945 D88 -1.54342 -0.00035 -0.00729 -0.00939 -0.01617 -1.55959 D89 0.00005 0.00000 -0.00001 0.00009 0.00008 0.00012 D90 2.09637 0.00069 0.00499 0.00650 0.01157 2.10794 D91 -2.12097 -0.00011 -0.00735 -0.00716 -0.01440 -2.13538 D92 -2.09632 -0.00068 -0.00505 -0.00609 -0.01122 -2.10754 D93 0.00000 0.00001 -0.00005 0.00032 0.00027 0.00027 D94 2.06584 -0.00079 -0.01239 -0.01334 -0.02570 2.04014 D95 2.12112 0.00010 0.00733 0.00730 0.01453 2.13565 D96 -2.06574 0.00079 0.01234 0.01371 0.02602 -2.03972 D97 0.00010 0.00000 -0.00001 0.00005 0.00005 0.00015 D98 -0.58715 -0.00002 0.00481 0.00277 0.00740 -0.57974 D99 -2.72766 -0.00038 -0.00328 0.00187 -0.00173 -2.72940 D100 1.54345 0.00035 0.00729 0.00946 0.01624 1.55969 Item Value Threshold Converged? Maximum Force 0.011315 0.000015 NO RMS Force 0.001163 0.000010 NO Maximum Displacement 0.156994 0.000060 NO RMS Displacement 0.019443 0.000040 NO Predicted change in Energy=-1.160625D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.357097 -0.776627 -0.516650 2 6 0 -1.039098 -1.290975 0.107583 3 6 0 -1.039457 1.290730 0.107367 4 6 0 -2.357349 0.775951 -0.516722 5 1 0 -2.441655 -1.162245 -1.527137 6 1 0 -3.197783 -1.165326 0.043320 7 1 0 -2.442085 1.161436 -1.527246 8 1 0 -3.198123 1.164449 0.043257 9 1 0 -1.016459 2.370882 0.146008 10 1 0 -1.015839 -2.371110 0.146424 11 6 0 -0.884075 0.662944 1.475187 12 1 0 -0.778737 1.268049 2.357043 13 6 0 -0.883905 -0.662910 1.475295 14 1 0 -0.778428 -1.267831 2.357260 15 8 0 2.168548 0.000283 -0.009052 16 6 0 1.472161 -1.128193 -0.284046 17 8 0 1.924968 -2.197524 -0.111921 18 6 0 1.472012 1.128477 -0.284834 19 8 0 1.924227 2.197989 -0.112278 20 6 0 0.095499 -0.768035 -0.800649 21 1 0 -0.014171 -1.190068 -1.791938 22 6 0 0.095302 0.767781 -0.800928 23 1 0 -0.014617 1.189480 -1.792324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546396 0.000000 3 C 2.529731 2.581705 0.000000 4 C 1.552578 2.529768 1.546390 0.000000 5 H 1.084866 2.157787 3.264177 2.187385 0.000000 6 H 1.082315 2.163293 3.270273 2.188272 1.743007 7 H 2.187376 3.264255 2.157786 1.084867 2.323682 8 H 2.188287 3.270265 2.163306 1.082316 2.907213 9 H 3.484715 3.662128 1.081087 2.186550 4.160959 10 H 2.186554 1.081083 3.662125 3.484739 2.509006 11 C 2.865236 2.390015 1.513007 2.480122 3.843348 12 H 3.863940 3.417084 2.264847 3.315524 4.874267 13 C 2.480136 1.513006 2.390007 2.865221 3.419140 14 H 3.315545 2.264847 3.417073 3.863911 4.226820 15 O 4.619817 3.459761 3.459784 4.619863 4.990995 16 C 3.852392 2.546821 3.508935 4.283112 4.106628 17 O 4.529772 3.107362 4.582992 5.229116 4.705532 18 C 4.283134 3.509048 2.547082 3.852539 4.701863 19 O 5.228919 4.582849 3.107215 4.529642 5.688051 20 C 2.468999 1.544559 2.520145 2.912210 2.668396 21 H 2.699369 2.160749 3.288302 3.313893 2.442043 22 C 2.912091 2.520066 1.544719 2.469076 3.269332 23 H 3.313629 3.288141 2.160874 2.699363 3.389905 6 7 8 9 10 6 H 0.000000 7 H 2.907160 0.000000 8 H 2.329776 1.743009 0.000000 9 H 4.156138 2.508973 2.495134 0.000000 10 H 2.495080 4.161037 4.156102 4.741992 0.000000 11 C 3.278119 3.419136 2.767083 2.168246 3.314884 12 H 4.138407 4.226795 3.349293 2.482222 4.264567 13 C 2.767130 3.843360 3.278045 3.314886 2.168237 14 H 3.349344 4.874267 4.138299 4.264566 2.482213 15 O 5.491712 4.991105 5.491737 3.973419 3.973411 16 C 4.681552 4.702049 5.212954 4.315287 2.814301 17 O 5.228012 5.688313 6.129682 5.439563 2.957232 18 C 5.213080 4.106681 4.681784 2.814549 4.315379 19 O 6.129525 4.705449 5.227892 2.957066 5.439446 20 C 3.422839 3.269576 3.910833 3.461994 2.168379 21 H 3.674802 3.390339 4.364543 4.176191 2.481017 22 C 3.910763 2.668489 3.422958 2.168556 3.461899 23 H 4.364315 2.442060 3.674874 2.481236 4.176002 11 12 13 14 15 11 C 0.000000 12 H 1.074671 0.000000 13 C 1.325855 2.125357 0.000000 14 H 2.125349 2.535880 1.074670 0.000000 15 O 3.458409 3.986493 3.458408 3.986504 0.000000 16 C 3.443098 4.217093 2.977049 3.472916 1.354266 17 O 4.311834 5.041428 3.572683 3.777503 2.213655 18 C 2.977506 3.473452 3.443468 4.217515 1.354268 19 O 3.572529 3.777347 4.311698 5.041316 2.213653 20 C 2.861240 3.857583 2.479961 3.314503 2.348291 21 H 3.855449 4.882719 3.421863 4.219713 3.059392 22 C 2.480095 3.314664 2.861279 3.857625 2.348291 23 H 3.421962 4.219870 3.855431 4.882708 3.059487 16 17 18 19 20 16 C 0.000000 17 O 1.173937 0.000000 18 C 2.256671 3.361153 0.000000 19 O 3.361154 4.395512 1.173937 0.000000 20 C 1.513867 2.421723 2.399502 3.551816 0.000000 21 H 2.118194 2.756390 3.139387 4.249420 1.082956 22 C 2.399505 3.551822 1.513864 2.421714 1.535815 23 H 3.139589 4.249416 2.118092 2.756584 2.197136 21 22 23 21 H 0.000000 22 C 2.197101 0.000000 23 H 2.379548 1.082949 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 -2.340020 -0.776342 -0.586164 2 6 0 -1.052146 -1.290883 0.097919 3 6 0 -1.052276 1.290822 0.098006 4 6 0 -2.340137 0.776237 -0.586055 5 1 0 -2.378081 -1.161832 -1.599516 6 1 0 -3.205585 -1.165032 -0.065470 7 1 0 -2.378309 1.161850 -1.599358 8 1 0 -3.205725 1.164744 -0.065261 9 1 0 -1.030987 2.370967 0.137796 10 1 0 -1.030787 -2.371024 0.137655 11 6 0 -0.959974 0.662859 1.471444 12 1 0 -0.895225 1.267849 2.357284 13 6 0 -0.959921 -0.662995 1.471396 14 1 0 -0.895140 -1.268031 2.357202 15 8 0 2.157581 0.000100 0.128985 16 6 0 1.474472 -1.128281 -0.177863 17 8 0 1.918800 -2.197672 0.014759 18 6 0 1.474551 1.128390 -0.178378 19 8 0 1.918448 2.197840 0.014910 20 6 0 0.123037 -0.767936 -0.757144 21 1 0 0.059006 -1.189841 -1.752478 22 6 0 0.122984 0.767879 -0.757243 23 1 0 0.058780 1.189707 -1.752591 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3130830 0.9067801 0.6768486 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 838.5071871911 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.95D-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= 0.999998 0.000023 0.002087 -0.000048 Ang= 0.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RHF) = -609.114013293 A.U. after 14 cycles NFock= 14 Conv=0.84D-09 -V/T= 2.0012 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 0.001317026 0.000447168 0.000045857 2 6 -0.001715455 0.000487899 0.000938254 3 6 -0.001647121 -0.000494224 0.000911440 4 6 0.001332017 -0.000456249 0.000033195 5 1 -0.001339136 -0.000054803 -0.000663531 6 1 -0.000485468 0.000116507 0.000541105 7 1 -0.001339757 0.000054825 -0.000661684 8 1 -0.000481930 -0.000117180 0.000543884 9 1 0.000093176 0.000385801 -0.000240036 10 1 0.000086555 -0.000391049 -0.000236399 11 6 0.000186018 -0.005187336 -0.000034244 12 1 -0.000158034 -0.000331994 0.000443357 13 6 0.000177010 0.005187929 -0.000026038 14 1 -0.000157756 0.000330739 0.000444345 15 8 0.003021468 0.000000736 -0.001749278 16 6 -0.002848241 0.000606629 0.001203654 17 8 0.001463482 -0.002272639 0.000240960 18 6 -0.002953628 -0.000603997 0.001469063 19 8 0.001502899 0.002275281 0.000144827 20 6 0.000957063 0.001116590 -0.000892099 21 1 0.001037796 -0.000167641 -0.000760973 22 6 0.000941778 -0.001090873 -0.000924594 23 1 0.001010238 0.000157881 -0.000771065 ------------------------------------------------------------------- Cartesian Forces: Max 0.005187929 RMS 0.001371092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004721453 RMS 0.000595789 Search for a local minimum. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 12 13 DE= -1.21D-03 DEPred=-1.16D-03 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.63D-01 DXNew= 2.7369D+00 1.0895D+00 Trust test= 1.04D+00 RLast= 3.63D-01 DXMaxT set to 1.63D+00 ITU= 1 1 1 1 -1 0 0 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00729 0.00832 0.01057 0.01525 0.01782 Eigenvalues --- 0.02152 0.02224 0.02443 0.02592 0.02993 Eigenvalues --- 0.03164 0.03375 0.03932 0.04199 0.04399 Eigenvalues --- 0.04772 0.04894 0.05218 0.05222 0.05454 Eigenvalues --- 0.05527 0.05787 0.05868 0.06298 0.06428 Eigenvalues --- 0.06628 0.07986 0.08070 0.08612 0.08910 Eigenvalues --- 0.09637 0.09835 0.14529 0.16000 0.16094 Eigenvalues --- 0.17160 0.17381 0.22631 0.23602 0.24201 Eigenvalues --- 0.24998 0.26014 0.28970 0.29854 0.30195 Eigenvalues --- 0.30951 0.31069 0.31527 0.31798 0.33327 Eigenvalues --- 0.33420 0.33481 0.33609 0.33614 0.33639 Eigenvalues --- 0.37090 0.38851 0.39669 0.42953 0.43095 Eigenvalues --- 0.56686 0.95130 1.09045 RFO step: Lambda=-3.96247958D-04 EMin= 7.29302859D-03 Quartic linear search produced a step of 0.19898. Iteration 1 RMS(Cart)= 0.00958492 RMS(Int)= 0.00022717 Iteration 2 RMS(Cart)= 0.00020565 RMS(Int)= 0.00014110 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00014110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92227 -0.00061 0.00013 0.00014 0.00029 2.92255 R2 2.93395 -0.00122 0.00072 -0.00281 -0.00195 2.93200 R3 2.05010 0.00080 0.00041 0.00124 0.00164 2.05174 R4 2.04528 0.00062 0.00015 0.00129 0.00144 2.04672 R5 2.04295 0.00038 0.00000 0.00067 0.00067 2.04362 R6 2.85917 0.00071 -0.00048 0.00209 0.00160 2.86076 R7 2.91879 0.00118 0.00017 0.00588 0.00607 2.92486 R8 2.92225 -0.00059 0.00013 0.00018 0.00033 2.92258 R9 2.04296 0.00038 0.00000 0.00065 0.00065 2.04361 R10 2.85917 0.00071 -0.00048 0.00210 0.00161 2.86077 R11 2.91910 0.00112 0.00025 0.00469 0.00495 2.92404 R12 2.05010 0.00080 0.00041 0.00123 0.00163 2.05174 R13 2.04528 0.00061 0.00015 0.00128 0.00143 2.04671 R14 4.61479 0.00109 0.01309 0.03899 0.05208 4.66687 R15 4.61482 0.00107 0.01312 0.03869 0.05180 4.66662 R16 2.03083 0.00016 -0.00004 0.00044 0.00039 2.03123 R17 2.50550 -0.00472 0.00521 -0.01428 -0.00910 2.49640 R18 2.03083 0.00016 -0.00004 0.00044 0.00040 2.03123 R19 2.55919 0.00137 -0.00085 0.00277 0.00192 2.56111 R20 2.55919 0.00137 -0.00084 0.00276 0.00192 2.56112 R21 2.21842 0.00267 0.00007 0.00230 0.00237 2.22079 R22 2.86079 0.00049 0.00038 0.00014 0.00052 2.86131 R23 2.21842 0.00267 0.00007 0.00230 0.00237 2.22079 R24 2.86079 0.00048 0.00039 0.00013 0.00052 2.86131 R25 2.04649 0.00063 0.00029 0.00208 0.00238 2.04887 R26 2.90227 -0.00039 -0.00148 -0.00068 -0.00227 2.90000 R27 2.04648 0.00064 0.00029 0.00211 0.00241 2.04888 A1 1.91003 -0.00007 0.00075 -0.00125 -0.00053 1.90951 A2 1.90096 0.00024 0.00008 0.00613 0.00618 1.90714 A3 1.91104 -0.00001 -0.00075 -0.00126 -0.00201 1.90904 A4 1.93413 0.00007 0.00006 0.00041 0.00054 1.93467 A5 1.93803 -0.00030 0.00019 -0.00452 -0.00434 1.93369 A6 1.86890 0.00008 -0.00037 0.00071 0.00032 1.86922 A7 1.94460 -0.00013 0.00135 -0.00050 0.00088 1.94548 A8 1.89047 -0.00017 -0.00242 -0.00178 -0.00419 1.88628 A9 1.85053 0.00017 0.00109 0.00382 0.00488 1.85541 A10 1.96066 0.00031 0.00014 0.00017 0.00028 1.96094 A11 1.92154 -0.00028 0.00034 -0.00239 -0.00204 1.91950 A12 1.89195 0.00009 -0.00052 0.00093 0.00043 1.89238 A13 1.94460 -0.00012 0.00136 -0.00050 0.00088 1.94548 A14 1.89046 -0.00018 -0.00241 -0.00180 -0.00421 1.88625 A15 1.85049 0.00017 0.00108 0.00402 0.00507 1.85555 A16 1.96067 0.00031 0.00014 0.00013 0.00024 1.96091 A17 1.92158 -0.00028 0.00035 -0.00258 -0.00222 1.91936 A18 1.89195 0.00010 -0.00053 0.00099 0.00048 1.89244 A19 1.91000 -0.00007 0.00074 -0.00114 -0.00043 1.90957 A20 1.93412 0.00007 0.00006 0.00048 0.00060 1.93472 A21 1.93805 -0.00030 0.00020 -0.00462 -0.00443 1.93362 A22 1.90096 0.00025 0.00008 0.00616 0.00620 1.90717 A23 1.91107 0.00000 -0.00075 -0.00135 -0.00210 1.90897 A24 1.86890 0.00008 -0.00037 0.00070 0.00031 1.86921 A25 1.59837 -0.00003 -0.00178 -0.00714 -0.00893 1.58944 A26 1.59835 -0.00004 -0.00178 -0.00720 -0.00899 1.58936 A27 2.11563 0.00032 -0.00050 0.00303 0.00238 2.11802 A28 1.99875 0.00041 0.00002 0.00065 0.00068 1.99943 A29 2.16878 -0.00072 0.00071 -0.00365 -0.00308 2.16571 A30 1.99876 0.00040 0.00002 0.00061 0.00063 1.99940 A31 2.11563 0.00032 -0.00050 0.00305 0.00241 2.11804 A32 2.16877 -0.00072 0.00071 -0.00363 -0.00306 2.16572 A33 1.96963 -0.00058 0.00029 -0.00015 -0.00097 1.96866 A34 2.13047 -0.00044 -0.00045 -0.00073 -0.00084 2.12963 A35 1.91629 0.00001 0.00055 -0.00042 -0.00065 1.91564 A36 2.23636 0.00043 -0.00008 0.00130 0.00156 2.23791 A37 2.13046 -0.00044 -0.00045 -0.00071 -0.00086 2.12961 A38 1.91629 0.00001 0.00055 -0.00040 -0.00065 1.91564 A39 2.23634 0.00044 -0.00009 0.00135 0.00157 2.23791 A40 1.96795 0.00011 0.00141 -0.00017 0.00138 1.96933 A41 1.90913 0.00012 0.00317 0.00495 0.00813 1.91726 A42 1.91621 -0.00045 0.00114 -0.00231 -0.00115 1.91505 A43 1.88782 -0.00025 -0.00305 -0.00359 -0.00660 1.88122 A44 1.81119 0.00029 0.00005 0.00091 0.00070 1.81189 A45 1.97091 0.00019 -0.00297 -0.00010 -0.00308 1.96783 A46 1.56777 -0.00014 -0.00350 -0.00628 -0.00978 1.55799 A47 1.96810 0.00008 0.00145 -0.00075 0.00084 1.96894 A48 1.91615 -0.00043 0.00113 -0.00211 -0.00096 1.91519 A49 1.90911 0.00012 0.00317 0.00491 0.00809 1.91720 A50 1.81119 0.00029 0.00005 0.00090 0.00069 1.81188 A51 1.88769 -0.00023 -0.00310 -0.00297 -0.00603 1.88166 A52 1.97097 0.00017 -0.00296 -0.00030 -0.00327 1.96770 A53 1.56785 -0.00014 -0.00350 -0.00634 -0.00984 1.55800 D1 3.11657 -0.00016 0.00050 -0.00005 0.00042 3.11699 D2 0.95153 -0.00034 0.00110 0.00131 0.00240 0.95393 D3 -1.07603 -0.00046 0.00230 -0.00085 0.00146 -1.07458 D4 -1.04975 0.00003 0.00108 0.00351 0.00461 -1.04514 D5 3.06839 -0.00016 0.00169 0.00486 0.00659 3.07498 D6 1.04082 -0.00027 0.00289 0.00270 0.00565 1.04647 D7 0.98858 0.00026 0.00026 0.00714 0.00738 0.99596 D8 -1.17647 0.00008 0.00086 0.00850 0.00936 -1.16710 D9 3.07915 -0.00004 0.00207 0.00634 0.00842 3.08757 D10 0.00008 0.00000 0.00000 -0.00012 -0.00011 -0.00004 D11 2.09673 0.00030 0.00062 0.00710 0.00769 2.10442 D12 -2.11165 0.00025 0.00032 0.00529 0.00561 -2.10604 D13 -2.09660 -0.00029 -0.00062 -0.00719 -0.00779 -2.10438 D14 0.00005 0.00001 0.00000 0.00003 0.00002 0.00007 D15 2.07486 -0.00005 -0.00030 -0.00177 -0.00206 2.07280 D16 2.11179 -0.00025 -0.00032 -0.00542 -0.00574 2.10605 D17 -2.07475 0.00006 0.00029 0.00180 0.00207 -2.07268 D18 0.00006 0.00000 -0.00001 -0.00001 -0.00001 0.00005 D19 -0.52941 0.00003 -0.00197 -0.00033 -0.00231 -0.53172 D20 1.57267 0.00014 -0.00095 0.00232 0.00136 1.57403 D21 -2.59443 -0.00014 -0.00091 -0.00251 -0.00342 -2.59785 D22 -1.00480 0.00005 -0.00084 -0.00250 -0.00336 -1.00815 D23 2.14251 -0.00013 -0.00965 -0.00765 -0.01730 2.12520 D24 3.12299 0.00013 -0.00093 -0.00072 -0.00168 3.12131 D25 -0.01289 -0.00006 -0.00974 -0.00587 -0.01563 -0.02852 D26 0.99574 0.00021 -0.00108 0.00153 0.00041 0.99615 D27 -2.14014 0.00003 -0.00990 -0.00362 -0.01353 -2.15368 D28 3.09007 0.00036 -0.00047 0.00010 -0.00055 3.08953 D29 -1.09183 0.00020 -0.00123 -0.00113 -0.00236 -1.09419 D30 1.07997 0.00022 -0.00207 0.00055 -0.00150 1.07847 D31 -1.08752 0.00016 0.00198 0.00047 0.00228 -1.08524 D32 1.01376 0.00000 0.00121 -0.00076 0.00047 1.01423 D33 -3.09763 0.00001 0.00037 0.00091 0.00133 -3.09630 D34 1.06351 0.00042 0.00203 -0.00023 0.00161 1.06512 D35 -3.11840 0.00027 0.00126 -0.00146 -0.00020 -3.11859 D36 -0.94660 0.00028 0.00042 0.00021 0.00066 -0.94594 D37 -3.11670 0.00016 -0.00051 0.00033 -0.00015 -3.11685 D38 1.04966 -0.00003 -0.00109 -0.00339 -0.00450 1.04517 D39 -0.98869 -0.00027 -0.00027 -0.00697 -0.00722 -0.99591 D40 -0.95165 0.00034 -0.00111 -0.00109 -0.00219 -0.95384 D41 -3.06848 0.00015 -0.00168 -0.00481 -0.00653 -3.07501 D42 1.17636 -0.00008 -0.00086 -0.00839 -0.00926 1.16710 D43 1.07589 0.00046 -0.00233 0.00124 -0.00109 1.07479 D44 -1.04094 0.00027 -0.00290 -0.00248 -0.00543 -1.04637 D45 -3.07929 0.00004 -0.00208 -0.00606 -0.00816 -3.08745 D46 -2.14248 0.00013 0.00966 0.00765 0.01731 -2.12518 D47 1.00482 -0.00005 0.00085 0.00241 0.00327 1.00809 D48 0.01291 0.00006 0.00976 0.00583 0.01560 0.02851 D49 -3.12297 -0.00013 0.00095 0.00059 0.00157 -3.12140 D50 2.14023 -0.00003 0.00992 0.00335 0.01329 2.15352 D51 -0.99566 -0.00022 0.00111 -0.00189 -0.00074 -0.99640 D52 -3.09029 -0.00035 0.00043 0.00051 0.00112 -3.08917 D53 -1.08013 -0.00021 0.00205 -0.00016 0.00186 -1.07827 D54 1.09169 -0.00020 0.00122 0.00136 0.00259 1.09428 D55 1.08731 -0.00015 -0.00202 0.00013 -0.00173 1.08559 D56 3.09747 -0.00001 -0.00040 -0.00054 -0.00099 3.09648 D57 -1.01389 0.00000 -0.00122 0.00098 -0.00026 -1.01415 D58 -1.06376 -0.00042 -0.00207 0.00096 -0.00093 -1.06469 D59 0.94640 -0.00028 -0.00045 0.00029 -0.00019 0.94621 D60 3.11822 -0.00027 -0.00128 0.00181 0.00054 3.11876 D61 -1.57244 -0.00015 0.00099 -0.00299 -0.00199 -1.57444 D62 0.52959 -0.00004 0.00199 -0.00014 0.00186 0.53145 D63 2.59465 0.00013 0.00094 0.00193 0.00287 2.59752 D64 -0.03707 -0.00011 0.00316 0.00094 0.00407 -0.03300 D65 0.03688 0.00011 -0.00318 -0.00053 -0.00367 0.03320 D66 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D67 3.13570 0.00019 0.00908 0.00534 0.01438 -3.13310 D68 -3.13567 -0.00020 -0.00908 -0.00547 -0.01451 3.13301 D69 0.00002 0.00000 0.00000 -0.00011 -0.00011 -0.00009 D70 3.13480 0.00039 0.01920 0.02937 0.04856 -3.09983 D71 -0.01819 0.00102 0.02015 0.04252 0.06263 0.04444 D72 -3.13607 -0.00033 -0.01954 -0.02420 -0.04373 3.10338 D73 0.01838 -0.00103 -0.02011 -0.04314 -0.06321 -0.04483 D74 -2.06225 -0.00026 -0.01361 -0.02131 -0.03488 -2.09712 D75 2.10748 -0.00031 -0.01641 -0.02496 -0.04143 2.06605 D76 0.01017 -0.00056 -0.01150 -0.02362 -0.03513 -0.02495 D77 1.06707 0.00041 -0.01259 -0.00716 -0.01971 1.04736 D78 -1.04640 0.00036 -0.01540 -0.01081 -0.02625 -1.07265 D79 3.13948 0.00011 -0.01048 -0.00946 -0.01996 3.11953 D80 2.06178 0.00030 0.01352 0.02278 0.03626 2.09803 D81 -0.01065 0.00060 0.01141 0.02514 0.03656 0.02591 D82 -2.10796 0.00036 0.01632 0.02643 0.04281 -2.06515 D83 -1.06596 -0.00045 0.01291 0.00240 0.01526 -1.05070 D84 -3.13839 -0.00016 0.01080 0.00476 0.01556 -3.12283 D85 1.04749 -0.00040 0.01571 0.00605 0.02181 1.06930 D86 0.57989 -0.00028 -0.00146 -0.00228 -0.00366 0.57623 D87 2.72945 -0.00022 0.00034 -0.00169 -0.00112 2.72832 D88 -1.55959 0.00008 -0.00322 -0.00284 -0.00596 -1.56555 D89 0.00012 0.00000 0.00002 -0.00029 -0.00027 -0.00015 D90 2.10794 0.00005 0.00230 -0.00172 0.00062 2.10856 D91 -2.13538 0.00004 -0.00287 -0.00487 -0.00772 -2.14310 D92 -2.10754 -0.00007 -0.00223 0.00055 -0.00172 -2.10926 D93 0.00027 -0.00002 0.00005 -0.00088 -0.00082 -0.00055 D94 2.04014 -0.00004 -0.00511 -0.00402 -0.00917 2.03097 D95 2.13565 -0.00003 0.00289 0.00434 0.00722 2.14286 D96 -2.03972 0.00001 0.00518 0.00290 0.00811 -2.03161 D97 0.00015 0.00000 0.00001 -0.00024 -0.00023 -0.00009 D98 -0.57974 0.00027 0.00147 0.00197 0.00337 -0.57638 D99 -2.72940 0.00024 -0.00034 0.00173 0.00116 -2.72824 D100 1.55969 -0.00007 0.00323 0.00262 0.00576 1.56545 Item Value Threshold Converged? Maximum Force 0.004721 0.000015 NO RMS Force 0.000596 0.000010 NO Maximum Displacement 0.079680 0.000060 NO RMS Displacement 0.009591 0.000040 NO Predicted change in Energy=-2.310648D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.359201 -0.776208 -0.514777 2 6 0 -1.038988 -1.289912 0.105674 3 6 0 -1.039188 1.289482 0.105354 4 6 0 -2.359298 0.775341 -0.514994 5 1 0 -2.454672 -1.162765 -1.524865 6 1 0 -3.197022 -1.160653 0.053828 7 1 0 -2.454890 1.161651 -1.525163 8 1 0 -3.197161 1.159766 0.053557 9 1 0 -1.014614 2.369932 0.144293 10 1 0 -1.014159 -2.370354 0.144812 11 6 0 -0.887080 0.660469 1.473918 12 1 0 -0.796413 1.262991 2.359420 13 6 0 -0.886976 -0.660568 1.474091 14 1 0 -0.796135 -1.262854 2.359739 15 8 0 2.189087 0.000318 -0.051217 16 6 0 1.476639 -1.128617 -0.285134 17 8 0 1.924307 -2.198479 -0.095245 18 6 0 1.475975 1.129018 -0.284245 19 8 0 1.924246 2.199067 -0.096834 20 6 0 0.100235 -0.767300 -0.802422 21 1 0 -0.000253 -1.186508 -1.797254 22 6 0 0.099975 0.767312 -0.802333 23 1 0 -0.000573 1.186476 -1.797184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546549 0.000000 3 C 2.528650 2.579393 0.000000 4 C 1.551549 2.528579 1.546564 0.000000 5 H 1.085734 2.163096 3.267219 2.187507 0.000000 6 H 1.083076 2.162523 3.265281 2.184814 1.744523 7 H 2.187541 3.267196 2.163131 1.085732 2.324416 8 H 2.184761 3.265172 2.162488 1.083074 2.904627 9 H 3.484320 3.660129 1.081431 2.187591 4.164109 10 H 2.187578 1.081436 3.660134 3.484270 2.514194 11 C 2.861135 2.387290 1.513856 2.477174 3.843726 12 H 3.855081 3.414019 2.267257 3.307970 4.870501 13 C 2.477179 1.513851 2.387322 2.861123 3.421054 14 H 3.307996 2.267271 3.414050 3.855101 4.225034 15 O 4.637327 3.479910 3.479687 4.637192 5.008882 16 C 3.858834 2.550908 3.511278 4.288625 4.122294 17 O 4.532913 3.105959 4.581311 5.231545 4.721438 18 C 4.288544 3.511168 2.550212 3.858452 4.716078 19 O 5.232098 4.582001 3.106472 4.533277 5.702289 20 C 2.476215 1.547770 2.520455 2.917474 2.684374 21 H 2.716197 2.170437 3.290870 3.325376 2.469601 22 C 2.917651 2.520691 1.547337 2.476015 3.282296 23 H 3.325631 3.291150 2.170019 2.715994 3.408180 6 7 8 9 10 6 H 0.000000 7 H 2.904664 0.000000 8 H 2.320420 1.744514 0.000000 9 H 4.151641 2.514243 2.497248 0.000000 10 H 2.497308 4.164082 4.151575 4.740287 0.000000 11 C 3.266340 3.421067 2.757390 2.169431 3.311882 12 H 4.117369 4.225021 3.330353 2.485904 4.260645 13 C 2.757452 3.843743 3.266265 3.311886 2.169453 14 H 3.330455 4.870539 4.117340 4.260642 2.485959 15 O 5.510813 5.008765 5.510623 3.989611 3.989899 16 C 4.686047 4.715922 5.214962 4.316318 2.816175 17 O 5.227554 5.701973 6.126124 5.437372 2.953261 18 C 5.214767 4.122213 4.685431 2.815413 4.316302 19 O 6.126810 4.721565 5.227961 2.953682 5.438035 20 C 3.429256 3.282052 3.913963 3.461414 2.170002 21 H 3.694117 3.407803 4.376154 4.176937 2.490204 22 C 3.914109 2.684273 3.428947 2.169517 3.461694 23 H 4.376362 2.469469 3.693796 2.489614 4.177289 11 12 13 14 15 11 C 0.000000 12 H 1.074880 0.000000 13 C 1.321038 2.119455 0.000000 14 H 2.119462 2.525845 1.074882 0.000000 15 O 3.496375 4.039644 3.496498 4.039784 0.000000 16 C 3.447065 4.228501 2.983391 3.489824 1.355283 17 O 4.305781 5.040781 3.568094 3.781949 2.215119 18 C 2.982399 3.488648 3.446434 4.227787 1.355284 19 O 3.569047 3.783042 4.306773 5.041836 2.215111 20 C 2.862698 3.863070 2.483645 3.323900 2.348798 21 H 3.859838 4.889975 3.429955 4.233183 3.041449 22 C 2.483347 3.323536 2.862695 3.863066 2.348796 23 H 3.429677 4.232797 3.859861 4.890004 3.041379 16 17 18 19 20 16 C 0.000000 17 O 1.175189 0.000000 18 C 2.257635 3.362879 0.000000 19 O 3.362928 4.397546 1.175191 0.000000 20 C 1.514143 2.423966 2.399415 3.553055 0.000000 21 H 2.114491 2.761314 3.135300 4.249381 1.084215 22 C 2.399426 3.553037 1.514141 2.423967 1.534612 23 H 3.134982 4.249668 2.114824 2.760699 2.194756 21 22 23 21 H 0.000000 22 C 2.194840 0.000000 23 H 2.372984 1.084222 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 -2.342889 -0.775318 -0.589306 2 6 0 -1.054438 -1.289598 0.094232 3 6 0 -1.053821 1.289795 0.094567 4 6 0 -2.342492 0.776230 -0.589129 5 1 0 -2.389441 -1.161600 -1.602932 6 1 0 -3.207388 -1.159631 -0.062049 7 1 0 -2.388922 1.162816 -1.602642 8 1 0 -3.206793 1.160789 -0.061730 9 1 0 -1.030826 2.370229 0.134928 10 1 0 -1.031870 -2.370058 0.134249 11 6 0 -0.968376 0.660403 1.468730 12 1 0 -0.920521 1.262681 2.357739 13 6 0 -0.968692 -0.660635 1.468568 14 1 0 -0.921043 -1.263164 2.357421 15 8 0 2.177848 -0.000373 0.094217 16 6 0 1.477216 -1.129021 -0.174225 17 8 0 1.914828 -2.199073 0.036850 18 6 0 1.477211 1.128614 -0.172789 19 8 0 1.916210 2.198472 0.036391 20 6 0 0.127596 -0.767134 -0.757483 21 1 0 0.075282 -1.186069 -1.756121 22 6 0 0.127809 0.767477 -0.757011 23 1 0 0.075697 1.186915 -1.755457 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3140792 0.9034655 0.6748994 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 837.8575245863 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.01D-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 -0.000049 0.001006 0.000116 Ang= -0.12 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RHF) = -609.114239498 A.U. after 14 cycles NFock= 14 Conv=0.35D-09 -V/T= 2.0012 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 0.000904927 -0.000099798 -0.000090389 2 6 -0.000346894 -0.000196227 -0.000320094 3 6 -0.000533680 0.000220119 -0.000238709 4 6 0.000867224 0.000120881 -0.000057564 5 1 -0.000811589 -0.000040168 -0.000017748 6 1 -0.000039870 -0.000120455 0.000042020 7 1 -0.000807394 0.000036857 -0.000021688 8 1 -0.000046954 0.000124349 0.000035619 9 1 -0.000059314 0.000124269 -0.000149182 10 1 -0.000040527 -0.000113143 -0.000158468 11 6 -0.000024364 0.001004983 -0.000227703 12 1 0.000225015 0.000038780 0.000013698 13 6 -0.000001698 -0.001001022 -0.000245527 14 1 0.000222008 -0.000038316 0.000009335 15 8 0.000984997 -0.000003669 0.000701846 16 6 -0.000423062 -0.000966141 -0.000285069 17 8 0.000042037 0.000290546 0.000053217 18 6 -0.000137081 0.000980361 -0.001010876 19 8 -0.000064159 -0.000301768 0.000319401 20 6 -0.000249859 0.000077335 0.000514631 21 1 0.000235984 -0.000279531 0.000250444 22 6 -0.000217864 -0.000166170 0.000609616 23 1 0.000322117 0.000307928 0.000273187 ------------------------------------------------------------------- Cartesian Forces: Max 0.001010876 RMS 0.000418981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000963595 RMS 0.000176051 Search for a local minimum. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 DE= -2.26D-04 DEPred=-2.31D-04 R= 9.79D-01 TightC=F SS= 1.41D+00 RLast= 1.81D-01 DXNew= 2.7369D+00 5.4397D-01 Trust test= 9.79D-01 RLast= 1.81D-01 DXMaxT set to 1.63D+00 ITU= 1 1 1 1 1 -1 0 0 1 0 1 1 1 0 Eigenvalues --- 0.00662 0.00835 0.01066 0.01523 0.01781 Eigenvalues --- 0.02152 0.02191 0.02449 0.02500 0.03007 Eigenvalues --- 0.03170 0.03377 0.04184 0.04245 0.04400 Eigenvalues --- 0.04817 0.04880 0.05226 0.05237 0.05460 Eigenvalues --- 0.05518 0.05798 0.05930 0.06296 0.06451 Eigenvalues --- 0.06612 0.07943 0.08072 0.08593 0.08923 Eigenvalues --- 0.09688 0.09842 0.14549 0.15999 0.16115 Eigenvalues --- 0.17182 0.17602 0.23342 0.23393 0.24210 Eigenvalues --- 0.25000 0.26123 0.28852 0.29888 0.30269 Eigenvalues --- 0.30951 0.31075 0.31522 0.31736 0.33326 Eigenvalues --- 0.33420 0.33493 0.33614 0.33615 0.33681 Eigenvalues --- 0.37142 0.38561 0.39643 0.42851 0.43083 Eigenvalues --- 0.57807 0.95130 1.09345 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-1.36142330D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.98695 0.01305 Iteration 1 RMS(Cart)= 0.00290839 RMS(Int)= 0.00000865 Iteration 2 RMS(Cart)= 0.00000783 RMS(Int)= 0.00000333 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000333 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92255 -0.00020 0.00000 -0.00093 -0.00093 2.92162 R2 2.93200 0.00051 0.00003 0.00029 0.00031 2.93231 R3 2.05174 0.00003 -0.00002 0.00041 0.00039 2.05213 R4 2.04672 0.00010 -0.00002 0.00062 0.00060 2.04732 R5 2.04362 0.00011 -0.00001 0.00041 0.00041 2.04402 R6 2.86076 -0.00022 -0.00002 0.00012 0.00009 2.86086 R7 2.92486 -0.00044 -0.00008 -0.00194 -0.00202 2.92284 R8 2.92258 -0.00026 0.00000 -0.00104 -0.00104 2.92155 R9 2.04361 0.00012 -0.00001 0.00044 0.00044 2.04405 R10 2.86077 -0.00021 -0.00002 0.00010 0.00007 2.86085 R11 2.92404 -0.00028 -0.00006 0.00067 0.00060 2.92465 R12 2.05174 0.00004 -0.00002 0.00043 0.00041 2.05214 R13 2.04671 0.00010 -0.00002 0.00063 0.00061 2.04732 R14 4.66687 0.00027 -0.00068 0.01648 0.01580 4.68267 R15 4.66662 0.00033 -0.00068 0.01714 0.01647 4.68309 R16 2.03123 0.00005 -0.00001 0.00017 0.00017 2.03140 R17 2.49640 0.00096 0.00012 0.00163 0.00174 2.49814 R18 2.03123 0.00005 -0.00001 0.00016 0.00016 2.03139 R19 2.56111 0.00076 -0.00003 0.00208 0.00206 2.56317 R20 2.56112 0.00076 -0.00003 0.00208 0.00206 2.56317 R21 2.22079 -0.00024 -0.00003 -0.00028 -0.00031 2.22047 R22 2.86131 0.00018 -0.00001 0.00048 0.00047 2.86179 R23 2.22079 -0.00025 -0.00003 -0.00029 -0.00032 2.22047 R24 2.86131 0.00018 -0.00001 0.00049 0.00049 2.86180 R25 2.04887 -0.00007 -0.00003 0.00022 0.00019 2.04906 R26 2.90000 0.00049 0.00003 0.00072 0.00075 2.90074 R27 2.04888 -0.00010 -0.00003 0.00017 0.00014 2.04902 A1 1.90951 0.00006 0.00001 0.00087 0.00087 1.91038 A2 1.90714 0.00014 -0.00008 0.00256 0.00248 1.90962 A3 1.90904 -0.00009 0.00003 -0.00156 -0.00154 1.90750 A4 1.93467 -0.00006 -0.00001 0.00009 0.00007 1.93474 A5 1.93369 0.00005 0.00006 -0.00045 -0.00039 1.93330 A6 1.86922 -0.00010 0.00000 -0.00152 -0.00153 1.86770 A7 1.94548 0.00001 -0.00001 0.00019 0.00018 1.94565 A8 1.88628 0.00007 0.00005 -0.00031 -0.00025 1.88602 A9 1.85541 0.00012 -0.00006 0.00246 0.00240 1.85781 A10 1.96094 0.00007 0.00000 0.00169 0.00169 1.96263 A11 1.91950 0.00004 0.00003 -0.00056 -0.00054 1.91896 A12 1.89238 -0.00031 -0.00001 -0.00353 -0.00354 1.88884 A13 1.94548 0.00000 -0.00001 0.00019 0.00018 1.94566 A14 1.88625 0.00009 0.00005 -0.00027 -0.00022 1.88604 A15 1.85555 0.00011 -0.00007 0.00200 0.00193 1.85748 A16 1.96091 0.00007 0.00000 0.00180 0.00179 1.96270 A17 1.91936 0.00006 0.00003 -0.00015 -0.00012 1.91924 A18 1.89244 -0.00033 -0.00001 -0.00367 -0.00367 1.88877 A19 1.90957 0.00007 0.00001 0.00064 0.00064 1.91021 A20 1.93472 -0.00007 -0.00001 -0.00007 -0.00008 1.93464 A21 1.93362 0.00006 0.00006 -0.00022 -0.00016 1.93345 A22 1.90717 0.00014 -0.00008 0.00249 0.00241 1.90958 A23 1.90897 -0.00011 0.00003 -0.00136 -0.00134 1.90763 A24 1.86921 -0.00009 0.00000 -0.00149 -0.00150 1.86772 A25 1.58944 -0.00032 0.00012 -0.00517 -0.00505 1.58439 A26 1.58936 -0.00030 0.00012 -0.00501 -0.00489 1.58447 A27 2.11802 0.00000 -0.00003 0.00017 0.00014 2.11815 A28 1.99943 -0.00002 -0.00001 0.00034 0.00033 1.99976 A29 2.16571 0.00002 0.00004 -0.00050 -0.00046 2.16524 A30 1.99940 -0.00001 -0.00001 0.00045 0.00044 1.99984 A31 2.11804 -0.00001 -0.00003 0.00010 0.00007 2.11811 A32 2.16572 0.00002 0.00004 -0.00054 -0.00050 2.16521 A33 1.96866 -0.00023 0.00001 -0.00149 -0.00146 1.96720 A34 2.12963 -0.00022 0.00001 -0.00164 -0.00163 2.12800 A35 1.91564 0.00005 0.00001 0.00052 0.00053 1.91617 A36 2.23791 0.00017 -0.00002 0.00111 0.00108 2.23900 A37 2.12961 -0.00021 0.00001 -0.00158 -0.00159 2.12802 A38 1.91564 0.00005 0.00001 0.00052 0.00053 1.91617 A39 2.23791 0.00016 -0.00002 0.00113 0.00108 2.23900 A40 1.96933 -0.00004 -0.00002 -0.00025 -0.00027 1.96906 A41 1.91726 -0.00013 -0.00011 -0.00114 -0.00125 1.91601 A42 1.91505 0.00011 0.00002 0.00085 0.00086 1.91591 A43 1.88122 0.00002 0.00009 -0.00100 -0.00091 1.88030 A44 1.81189 0.00007 -0.00001 0.00005 0.00004 1.81193 A45 1.96783 -0.00001 0.00004 0.00157 0.00161 1.96944 A46 1.55799 0.00004 0.00013 -0.00192 -0.00180 1.55619 A47 1.96894 0.00003 -0.00001 0.00103 0.00101 1.96995 A48 1.91519 0.00006 0.00001 0.00042 0.00043 1.91562 A49 1.91720 -0.00013 -0.00011 -0.00102 -0.00113 1.91607 A50 1.81188 0.00007 -0.00001 0.00010 0.00009 1.81197 A51 1.88166 -0.00004 0.00008 -0.00242 -0.00235 1.87932 A52 1.96770 0.00003 0.00004 0.00200 0.00205 1.96975 A53 1.55800 0.00003 0.00013 -0.00181 -0.00169 1.55632 D1 3.11699 0.00007 -0.00001 0.00102 0.00101 3.11801 D2 0.95393 -0.00008 -0.00003 -0.00102 -0.00105 0.95288 D3 -1.07458 0.00019 -0.00002 0.00197 0.00195 -1.07262 D4 -1.04514 0.00012 -0.00006 0.00327 0.00321 -1.04193 D5 3.07498 -0.00003 -0.00009 0.00123 0.00115 3.07613 D6 1.04647 0.00024 -0.00007 0.00423 0.00415 1.05062 D7 0.99596 0.00003 -0.00010 0.00201 0.00191 0.99787 D8 -1.16710 -0.00012 -0.00012 -0.00003 -0.00015 -1.16725 D9 3.08757 0.00015 -0.00011 0.00296 0.00285 3.09043 D10 -0.00004 -0.00001 0.00000 0.00025 0.00025 0.00021 D11 2.10442 0.00016 -0.00010 0.00372 0.00362 2.10805 D12 -2.10604 0.00004 -0.00007 0.00167 0.00160 -2.10444 D13 -2.10438 -0.00019 0.00010 -0.00355 -0.00345 -2.10784 D14 0.00007 -0.00002 0.00000 -0.00008 -0.00008 0.00000 D15 2.07280 -0.00013 0.00003 -0.00213 -0.00210 2.07070 D16 2.10605 -0.00005 0.00007 -0.00142 -0.00134 2.10471 D17 -2.07268 0.00011 -0.00003 0.00206 0.00203 -2.07064 D18 0.00005 0.00000 0.00000 0.00001 0.00001 0.00005 D19 -0.53172 0.00003 0.00003 0.00063 0.00066 -0.53106 D20 1.57403 0.00016 -0.00002 0.00342 0.00340 1.57744 D21 -2.59785 0.00011 0.00004 0.00197 0.00201 -2.59584 D22 -1.00815 0.00014 0.00004 0.00112 0.00116 -1.00700 D23 2.12520 0.00016 0.00023 0.00218 0.00241 2.12761 D24 3.12131 0.00003 0.00002 -0.00002 0.00000 3.12130 D25 -0.02852 0.00005 0.00020 0.00104 0.00124 -0.02728 D26 0.99615 0.00016 -0.00001 0.00203 0.00202 0.99817 D27 -2.15368 0.00017 0.00018 0.00309 0.00327 -2.15041 D28 3.08953 -0.00006 0.00001 -0.00245 -0.00244 3.08708 D29 -1.09419 -0.00016 0.00003 -0.00468 -0.00465 -1.09884 D30 1.07847 -0.00019 0.00002 -0.00290 -0.00288 1.07558 D31 -1.08524 0.00004 -0.00003 -0.00106 -0.00110 -1.08634 D32 1.01423 -0.00006 -0.00001 -0.00330 -0.00330 1.01092 D33 -3.09630 -0.00009 -0.00002 -0.00152 -0.00154 -3.09784 D34 1.06512 -0.00006 -0.00002 -0.00163 -0.00165 1.06347 D35 -3.11859 -0.00015 0.00000 -0.00386 -0.00386 -3.12245 D36 -0.94594 -0.00018 -0.00001 -0.00208 -0.00209 -0.94803 D37 -3.11685 -0.00007 0.00000 -0.00164 -0.00164 -3.11849 D38 1.04517 -0.00011 0.00006 -0.00353 -0.00347 1.04170 D39 -0.99591 -0.00002 0.00009 -0.00238 -0.00228 -0.99819 D40 -0.95384 0.00008 0.00003 0.00056 0.00058 -0.95326 D41 -3.07501 0.00004 0.00009 -0.00133 -0.00124 -3.07625 D42 1.16710 0.00012 0.00012 -0.00018 -0.00006 1.16705 D43 1.07479 -0.00020 0.00001 -0.00281 -0.00280 1.07200 D44 -1.04637 -0.00024 0.00007 -0.00469 -0.00462 -1.05100 D45 -3.08745 -0.00016 0.00011 -0.00354 -0.00344 -3.09088 D46 -2.12518 -0.00015 -0.00023 -0.00220 -0.00242 -2.12760 D47 1.00809 -0.00013 -0.00004 -0.00092 -0.00096 1.00713 D48 0.02851 -0.00005 -0.00020 -0.00096 -0.00116 0.02736 D49 -3.12140 -0.00002 -0.00002 0.00032 0.00030 -3.12110 D50 2.15352 -0.00016 -0.00017 -0.00251 -0.00269 2.15083 D51 -0.99640 -0.00014 0.00001 -0.00124 -0.00123 -0.99763 D52 -3.08917 0.00005 -0.00001 0.00107 0.00105 -3.08812 D53 -1.07827 0.00018 -0.00002 0.00206 0.00204 -1.07623 D54 1.09428 0.00017 -0.00003 0.00418 0.00415 1.09843 D55 1.08559 -0.00005 0.00002 -0.00028 -0.00025 1.08533 D56 3.09648 0.00009 0.00001 0.00072 0.00074 3.09722 D57 -1.01415 0.00008 0.00000 0.00284 0.00284 -1.01131 D58 -1.06469 0.00005 0.00001 -0.00002 -0.00001 -1.06469 D59 0.94621 0.00018 0.00000 0.00098 0.00099 0.94720 D60 3.11876 0.00017 -0.00001 0.00310 0.00309 3.12185 D61 -1.57444 -0.00013 0.00003 -0.00198 -0.00195 -1.57639 D62 0.53145 0.00000 -0.00002 0.00040 0.00037 0.53182 D63 2.59752 -0.00010 -0.00004 -0.00073 -0.00076 2.59675 D64 -0.03300 -0.00008 -0.00005 -0.00219 -0.00224 -0.03524 D65 0.03320 0.00008 0.00005 0.00131 0.00136 0.03456 D66 0.00000 0.00000 0.00000 0.00004 0.00004 0.00004 D67 -3.13310 -0.00001 -0.00019 -0.00106 -0.00125 -3.13435 D68 3.13301 0.00002 0.00019 0.00136 0.00155 3.13456 D69 -0.00009 0.00001 0.00000 0.00026 0.00026 0.00017 D70 -3.09983 -0.00009 -0.00063 0.00321 0.00258 -3.09724 D71 0.04444 -0.00013 -0.00082 0.00684 0.00602 0.05047 D72 3.10338 -0.00008 0.00057 -0.01502 -0.01443 3.08895 D73 -0.04483 0.00017 0.00083 -0.00547 -0.00465 -0.04948 D74 -2.09712 -0.00011 0.00046 -0.00615 -0.00570 -2.10282 D75 2.06605 0.00007 0.00054 -0.00387 -0.00333 2.06272 D76 -0.02495 0.00003 0.00046 -0.00523 -0.00478 -0.02973 D77 1.04736 -0.00016 0.00026 -0.00223 -0.00197 1.04539 D78 -1.07265 0.00002 0.00034 0.00005 0.00040 -1.07225 D79 3.11953 -0.00001 0.00026 -0.00131 -0.00105 3.11848 D80 2.09803 0.00000 -0.00047 0.00293 0.00246 2.10049 D81 0.02591 -0.00013 -0.00048 0.00184 0.00137 0.02728 D82 -2.06515 -0.00018 -0.00056 0.00063 0.00007 -2.06509 D83 -1.05070 0.00027 -0.00020 0.01322 0.01302 -1.03768 D84 -3.12283 0.00014 -0.00020 0.01213 0.01193 -3.11089 D85 1.06930 0.00009 -0.00028 0.01091 0.01063 1.07993 D86 0.57623 0.00006 0.00005 0.00157 0.00161 0.57784 D87 2.72832 -0.00006 0.00001 -0.00009 -0.00008 2.72824 D88 -1.56555 0.00003 0.00008 0.00022 0.00029 -1.56526 D89 -0.00015 0.00000 0.00000 0.00064 0.00064 0.00049 D90 2.10856 0.00010 -0.00001 0.00211 0.00210 2.11066 D91 -2.14310 0.00010 0.00010 0.00025 0.00035 -2.14275 D92 -2.10926 -0.00004 0.00002 0.00048 0.00050 -2.10876 D93 -0.00055 0.00006 0.00001 0.00195 0.00196 0.00141 D94 2.03097 0.00006 0.00012 0.00009 0.00021 2.03119 D95 2.14286 -0.00010 -0.00009 0.00087 0.00078 2.14364 D96 -2.03161 0.00000 -0.00011 0.00234 0.00224 -2.02937 D97 -0.00009 0.00000 0.00000 0.00049 0.00049 0.00041 D98 -0.57638 -0.00005 -0.00004 -0.00092 -0.00096 -0.57734 D99 -2.72824 0.00003 -0.00002 0.00001 0.00000 -2.72824 D100 1.56545 -0.00004 -0.00008 0.00027 0.00020 1.56565 Item Value Threshold Converged? Maximum Force 0.000964 0.000015 NO RMS Force 0.000176 0.000010 NO Maximum Displacement 0.018351 0.000060 NO RMS Displacement 0.002909 0.000040 NO Predicted change in Energy=-2.411664D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.360124 -0.776071 -0.515039 2 6 0 -1.039745 -1.290701 0.103056 3 6 0 -1.040323 1.290718 0.102948 4 6 0 -2.360576 0.775643 -0.514947 5 1 0 -2.460688 -1.162596 -1.524869 6 1 0 -3.196514 -1.160538 0.056255 7 1 0 -2.461366 1.162126 -1.524775 8 1 0 -3.197112 1.159711 0.056408 9 1 0 -1.015688 2.371452 0.140354 10 1 0 -1.014861 -2.371410 0.140704 11 6 0 -0.885296 0.661110 1.470954 12 1 0 -0.791480 1.263193 2.356535 13 6 0 -0.885032 -0.660850 1.470992 14 1 0 -0.791124 -1.262815 2.356639 15 8 0 2.191257 0.000220 -0.052074 16 6 0 1.475893 -1.129094 -0.281523 17 8 0 1.923716 -2.198210 -0.088847 18 6 0 1.476449 1.129253 -0.284619 19 8 0 1.921921 2.198470 -0.087123 20 6 0 0.100377 -0.767821 -0.801927 21 1 0 0.002232 -1.189236 -1.796170 22 6 0 0.100262 0.767186 -0.802713 23 1 0 0.001664 1.187865 -1.797199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546055 0.000000 3 C 2.528912 2.581419 0.000000 4 C 1.551714 2.529090 1.546015 0.000000 5 H 1.085943 2.164632 3.268941 2.187861 0.000000 6 H 1.083393 2.161199 3.264964 2.184916 1.743961 7 H 2.187790 3.269129 2.164574 1.085947 2.324723 8 H 2.185030 3.265108 2.161265 1.083397 2.904457 9 H 3.484817 3.662422 1.081662 2.187407 4.165392 10 H 2.187427 1.081651 3.662411 3.484934 2.515110 11 C 2.860905 2.388423 1.513895 2.476564 3.844830 12 H 3.855539 3.414993 2.267451 3.308349 4.871961 13 C 2.476589 1.513901 2.388363 2.860891 3.421933 14 H 3.308356 2.267427 3.414930 3.855450 4.226534 15 O 4.640262 3.482803 3.483178 4.640551 5.016159 16 C 3.859298 2.549991 3.512072 4.289639 4.128401 17 O 4.533807 3.105238 4.582023 5.232640 4.728387 18 C 4.289830 3.512507 2.551553 3.860162 4.721423 19 O 5.231339 4.580605 3.104035 4.532907 5.707112 20 C 2.477183 1.546699 2.521424 2.919063 2.690269 21 H 2.718957 2.168657 3.292984 3.329436 2.477960 22 C 2.918543 2.520899 1.547657 2.477620 3.286948 23 H 3.328516 3.292233 2.169533 2.719241 3.414968 6 7 8 9 10 6 H 0.000000 7 H 2.904284 0.000000 8 H 2.320249 1.743981 0.000000 9 H 4.151870 2.514977 2.496793 0.000000 10 H 2.496588 4.165582 4.151884 4.742862 0.000000 11 C 3.265195 3.421901 2.755728 2.170891 3.313990 12 H 4.117031 4.226500 3.329919 2.487964 4.262646 13 C 2.755742 3.844827 3.265150 3.313990 2.170838 14 H 3.329884 4.871902 4.116853 4.262657 2.487852 15 O 5.512456 5.016550 5.512777 3.993028 3.992616 16 C 4.684706 4.722010 5.214384 4.317381 2.815223 17 O 5.226334 5.708125 6.125326 5.438239 2.952613 18 C 5.214971 4.128614 4.686086 2.816808 4.317658 19 O 6.123876 4.728007 5.225334 2.951477 5.436947 20 C 3.429313 3.287816 3.914787 3.462446 2.168826 21 H 3.696523 3.416413 4.380115 4.179090 2.486664 22 C 3.914418 2.690593 3.429991 2.169882 3.461837 23 H 4.379341 2.478183 3.697137 2.487970 4.178185 11 12 13 14 15 11 C 0.000000 12 H 1.074970 0.000000 13 C 1.321960 2.120113 0.000000 14 H 2.120093 2.526008 1.074965 0.000000 15 O 3.495936 4.036486 3.495755 4.036304 0.000000 16 C 3.442560 4.221773 2.977336 3.480969 1.356371 17 O 4.301074 5.033240 3.561691 3.771700 2.214955 18 C 2.979771 3.483840 3.444305 4.223757 1.356372 19 O 3.559711 3.769450 4.299118 5.031210 2.214966 20 C 2.859962 3.859574 2.479644 3.319085 2.350307 21 H 3.858184 4.887673 3.426482 4.228552 3.041136 22 C 2.480350 3.319951 2.860039 3.859660 2.350310 23 H 3.427097 4.229451 3.858115 4.887608 3.041427 16 17 18 19 20 16 C 0.000000 17 O 1.175023 0.000000 18 C 2.258349 3.363092 0.000000 19 O 3.362947 4.396681 1.175021 0.000000 20 C 1.514392 2.424677 2.400015 3.553568 0.000000 21 H 2.114107 2.761354 3.135840 4.252364 1.084317 22 C 2.399974 3.553613 1.514399 2.424682 1.535007 23 H 3.136706 4.251853 2.113368 2.762800 2.196593 21 22 23 21 H 0.000000 22 C 2.196396 0.000000 23 H 2.377102 1.084295 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 -2.344512 -0.776723 -0.585016 2 6 0 -1.054038 -1.290936 0.093622 3 6 0 -1.055271 1.290483 0.093154 4 6 0 -2.345365 0.774990 -0.585145 5 1 0 -2.398109 -1.163393 -1.598370 6 1 0 -3.206359 -1.161342 -0.053014 7 1 0 -2.399386 1.161329 -1.598607 8 1 0 -3.207558 1.158907 -0.053188 9 1 0 -1.032672 2.371228 0.131521 10 1 0 -1.030647 -2.371634 0.132521 11 6 0 -0.963594 0.661076 1.466952 12 1 0 -0.911040 1.263287 2.355850 13 6 0 -0.962994 -0.660884 1.467173 14 1 0 -0.910041 -1.262721 2.356296 15 8 0 2.180351 0.000812 0.088101 16 6 0 1.476668 -1.128715 -0.174080 17 8 0 1.915362 -2.197692 0.039263 18 6 0 1.476789 1.129632 -0.177439 19 8 0 1.912364 2.198988 0.040335 20 6 0 0.126632 -0.767864 -0.757665 21 1 0 0.074738 -1.189420 -1.755332 22 6 0 0.126160 0.767143 -0.758653 23 1 0 0.073610 1.187681 -1.756693 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3146451 0.9038131 0.6748197 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 837.8485378674 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.04D-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 0.000140 -0.000662 -0.000293 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RHF) = -609.114262864 A.U. after 13 cycles NFock= 13 Conv=0.33D-09 -V/T= 2.0012 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 0.000319536 -0.000166668 -0.000092100 2 6 -0.000175634 0.000051906 0.000086749 3 6 0.000243336 -0.000101318 -0.000087326 4 6 0.000403054 0.000117324 -0.000167907 5 1 -0.000506619 0.000008257 0.000073323 6 1 0.000079017 0.000009647 -0.000056921 7 1 -0.000513997 -0.000001927 0.000082839 8 1 0.000094794 -0.000017266 -0.000042189 9 1 -0.000043244 -0.000092461 0.000011203 10 1 -0.000081956 0.000066997 0.000030798 11 6 -0.000237095 0.000048007 0.000062514 12 1 0.000199274 -0.000034172 -0.000027677 13 6 -0.000285976 -0.000052946 0.000104261 14 1 0.000203879 0.000032072 -0.000018301 15 8 -0.000439967 0.000009607 0.000046849 16 6 0.000583623 -0.000122243 -0.000695913 17 8 -0.000235030 -0.000075949 0.000171265 18 6 -0.000086418 0.000076987 0.001005929 19 8 0.000011751 0.000106492 -0.000453456 20 6 0.000011082 0.000092340 0.000000104 21 1 0.000350215 0.000000465 0.000129375 22 6 -0.000049528 0.000109999 -0.000234807 23 1 0.000155903 -0.000065149 0.000071390 ------------------------------------------------------------------- Cartesian Forces: Max 0.001005929 RMS 0.000237734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000290862 RMS 0.000083375 Search for a local minimum. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 DE= -2.34D-05 DEPred=-2.41D-05 R= 9.69D-01 TightC=F SS= 1.41D+00 RLast= 4.27D-02 DXNew= 2.7369D+00 1.2796D-01 Trust test= 9.69D-01 RLast= 4.27D-02 DXMaxT set to 1.63D+00 ITU= 1 1 1 1 1 1 -1 0 0 1 0 1 1 1 0 Eigenvalues --- 0.00582 0.00840 0.01373 0.01485 0.01628 Eigenvalues --- 0.01911 0.02152 0.02438 0.02453 0.03059 Eigenvalues --- 0.03199 0.03491 0.04062 0.04214 0.04569 Eigenvalues --- 0.04803 0.04877 0.05142 0.05317 0.05464 Eigenvalues --- 0.05524 0.05819 0.05928 0.06315 0.06494 Eigenvalues --- 0.06857 0.07750 0.08121 0.08733 0.08802 Eigenvalues --- 0.09825 0.10072 0.14552 0.15999 0.16122 Eigenvalues --- 0.17197 0.17678 0.22853 0.24089 0.24506 Eigenvalues --- 0.25000 0.26564 0.28686 0.29905 0.30277 Eigenvalues --- 0.30951 0.31062 0.31522 0.31690 0.33328 Eigenvalues --- 0.33420 0.33496 0.33614 0.33622 0.33672 Eigenvalues --- 0.37204 0.38896 0.39651 0.42993 0.43082 Eigenvalues --- 0.58110 0.95131 1.09405 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 RFO step: Lambda=-5.42533712D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.97757 0.07984 -0.05740 Iteration 1 RMS(Cart)= 0.00263604 RMS(Int)= 0.00000922 Iteration 2 RMS(Cart)= 0.00000656 RMS(Int)= 0.00000672 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000672 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92162 -0.00017 0.00004 -0.00086 -0.00082 2.92080 R2 2.93231 0.00006 -0.00012 0.00047 0.00036 2.93267 R3 2.05213 -0.00004 0.00009 0.00014 0.00022 2.05236 R4 2.04732 -0.00009 0.00007 0.00017 0.00023 2.04755 R5 2.04402 -0.00007 0.00003 0.00015 0.00018 2.04420 R6 2.86086 0.00003 0.00009 0.00017 0.00026 2.86111 R7 2.92284 0.00009 0.00039 0.00129 0.00169 2.92452 R8 2.92155 -0.00005 0.00004 -0.00071 -0.00067 2.92088 R9 2.04405 -0.00009 0.00003 0.00010 0.00013 2.04418 R10 2.86085 0.00003 0.00009 0.00019 0.00027 2.86112 R11 2.92465 -0.00026 0.00027 -0.00247 -0.00220 2.92245 R12 2.05214 -0.00006 0.00008 0.00013 0.00021 2.05236 R13 2.04732 -0.00010 0.00007 0.00015 0.00022 2.04754 R14 4.68267 0.00029 0.00264 0.01863 0.02127 4.70393 R15 4.68309 0.00015 0.00260 0.01776 0.02036 4.70345 R16 2.03140 -0.00002 0.00002 0.00008 0.00010 2.03150 R17 2.49814 -0.00003 -0.00056 0.00181 0.00124 2.49938 R18 2.03139 -0.00002 0.00002 0.00010 0.00012 2.03151 R19 2.56317 -0.00001 0.00006 0.00125 0.00132 2.56449 R20 2.56317 0.00000 0.00006 0.00126 0.00132 2.56449 R21 2.22047 0.00001 0.00014 -0.00019 -0.00005 2.22042 R22 2.86179 -0.00004 0.00002 0.00037 0.00039 2.86217 R23 2.22047 0.00003 0.00014 -0.00018 -0.00004 2.22043 R24 2.86180 -0.00006 0.00002 0.00035 0.00036 2.86216 R25 2.04906 -0.00013 0.00013 -0.00015 -0.00002 2.04905 R26 2.90074 -0.00001 -0.00015 0.00066 0.00050 2.90125 R27 2.04902 -0.00007 0.00013 -0.00006 0.00007 2.04909 A1 1.91038 -0.00001 -0.00005 0.00024 0.00019 1.91057 A2 1.90962 0.00013 0.00030 0.00300 0.00330 1.91292 A3 1.90750 -0.00007 -0.00008 -0.00159 -0.00167 1.90583 A4 1.93474 -0.00004 0.00003 0.00033 0.00035 1.93510 A5 1.93330 0.00003 -0.00024 -0.00040 -0.00064 1.93266 A6 1.86770 -0.00004 0.00005 -0.00160 -0.00155 1.86615 A7 1.94565 -0.00003 0.00005 -0.00024 -0.00019 1.94546 A8 1.88602 0.00005 -0.00024 -0.00039 -0.00062 1.88541 A9 1.85781 0.00000 0.00023 0.00173 0.00196 1.85976 A10 1.96263 -0.00002 -0.00002 0.00083 0.00080 1.96343 A11 1.91896 0.00004 -0.00010 0.00047 0.00036 1.91933 A12 1.88884 -0.00004 0.00010 -0.00243 -0.00233 1.88651 A13 1.94566 0.00000 0.00005 -0.00025 -0.00020 1.94546 A14 1.88604 0.00001 -0.00024 -0.00042 -0.00066 1.88538 A15 1.85748 0.00002 0.00025 0.00241 0.00265 1.86014 A16 1.96270 -0.00002 -0.00003 0.00068 0.00065 1.96335 A17 1.91924 -0.00001 -0.00012 -0.00011 -0.00023 1.91901 A18 1.88877 0.00000 0.00011 -0.00228 -0.00217 1.88660 A19 1.91021 -0.00001 -0.00004 0.00059 0.00055 1.91076 A20 1.93464 -0.00003 0.00004 0.00056 0.00059 1.93523 A21 1.93345 0.00001 -0.00025 -0.00073 -0.00098 1.93247 A22 1.90958 0.00014 0.00030 0.00309 0.00339 1.91298 A23 1.90763 -0.00004 -0.00009 -0.00189 -0.00199 1.90565 A24 1.86772 -0.00007 0.00005 -0.00164 -0.00159 1.86613 A25 1.58439 -0.00013 -0.00040 -0.00541 -0.00581 1.57858 A26 1.58447 -0.00017 -0.00041 -0.00562 -0.00603 1.57844 A27 2.11815 0.00002 0.00013 0.00023 0.00036 2.11852 A28 1.99976 0.00000 0.00003 0.00013 0.00016 1.99992 A29 2.16524 -0.00003 -0.00017 -0.00033 -0.00050 2.16474 A30 1.99984 -0.00003 0.00003 -0.00002 0.00001 1.99984 A31 2.11811 0.00004 0.00014 0.00032 0.00045 2.11856 A32 2.16521 -0.00002 -0.00016 -0.00027 -0.00044 2.16478 A33 1.96720 0.00019 -0.00002 -0.00006 -0.00012 1.96708 A34 2.12800 0.00028 -0.00001 0.00000 -0.00001 2.12799 A35 1.91617 -0.00015 -0.00005 -0.00019 -0.00029 1.91589 A36 2.23900 -0.00012 0.00007 0.00025 0.00031 2.23931 A37 2.12802 0.00027 -0.00001 -0.00004 -0.00006 2.12795 A38 1.91617 -0.00015 -0.00005 -0.00018 -0.00028 1.91589 A39 2.23900 -0.00012 0.00007 0.00025 0.00031 2.23930 A40 1.96906 0.00001 0.00009 0.00081 0.00090 1.96996 A41 1.91601 0.00004 0.00049 0.00004 0.00054 1.91655 A42 1.91591 -0.00005 -0.00009 0.00004 -0.00004 1.91587 A43 1.88030 -0.00007 -0.00036 -0.00248 -0.00283 1.87747 A44 1.81193 0.00005 0.00004 0.00026 0.00029 1.81222 A45 1.96944 0.00002 -0.00021 0.00134 0.00113 1.97057 A46 1.55619 -0.00004 -0.00052 -0.00203 -0.00255 1.55364 A47 1.96995 -0.00016 0.00003 -0.00116 -0.00113 1.96882 A48 1.91562 0.00006 -0.00006 0.00068 0.00061 1.91623 A49 1.91607 0.00004 0.00049 -0.00012 0.00036 1.91644 A50 1.81197 0.00006 0.00004 0.00017 0.00019 1.81216 A51 1.87932 0.00008 -0.00029 -0.00025 -0.00054 1.87878 A52 1.96975 -0.00007 -0.00023 0.00067 0.00044 1.97019 A53 1.55632 -0.00001 -0.00053 -0.00225 -0.00278 1.55354 D1 3.11801 -0.00002 0.00000 0.00093 0.00093 3.11894 D2 0.95288 0.00000 0.00016 0.00031 0.00047 0.95335 D3 -1.07262 0.00002 0.00004 0.00244 0.00248 -1.07014 D4 -1.04193 0.00001 0.00019 0.00339 0.00358 -1.03835 D5 3.07613 0.00002 0.00035 0.00277 0.00313 3.07925 D6 1.05062 0.00004 0.00023 0.00490 0.00514 1.05576 D7 0.99787 0.00000 0.00038 0.00226 0.00264 1.00052 D8 -1.16725 0.00001 0.00054 0.00164 0.00219 -1.16507 D9 3.09043 0.00003 0.00042 0.00378 0.00420 3.09463 D10 0.00021 0.00002 -0.00001 -0.00042 -0.00044 -0.00022 D11 2.10805 0.00017 0.00036 0.00417 0.00453 2.11258 D12 -2.10444 0.00007 0.00029 0.00201 0.00230 -2.10214 D13 -2.10784 -0.00011 -0.00037 -0.00454 -0.00491 -2.11274 D14 0.00000 0.00004 0.00000 0.00006 0.00006 0.00006 D15 2.07070 -0.00006 -0.00007 -0.00210 -0.00217 2.06852 D16 2.10471 -0.00005 -0.00030 -0.00250 -0.00280 2.10191 D17 -2.07064 0.00010 0.00007 0.00210 0.00217 -2.06847 D18 0.00005 0.00000 0.00000 -0.00006 -0.00006 -0.00001 D19 -0.53106 -0.00004 -0.00015 -0.00127 -0.00141 -0.53247 D20 1.57744 0.00001 0.00000 0.00121 0.00122 1.57866 D21 -2.59584 0.00000 -0.00024 -0.00008 -0.00032 -2.59616 D22 -1.00700 -0.00001 -0.00022 0.00014 -0.00008 -1.00708 D23 2.12761 0.00007 -0.00105 0.00468 0.00363 2.13124 D24 3.12130 0.00001 -0.00010 0.00017 0.00007 3.12137 D25 -0.02728 0.00009 -0.00092 0.00471 0.00378 -0.02350 D26 0.99817 0.00000 -0.00002 0.00072 0.00070 0.99887 D27 -2.15041 0.00008 -0.00085 0.00526 0.00441 -2.14600 D28 3.08708 0.00005 0.00002 -0.00036 -0.00034 3.08674 D29 -1.09884 0.00000 -0.00003 -0.00294 -0.00297 -1.10181 D30 1.07558 0.00001 -0.00002 -0.00118 -0.00121 1.07438 D31 -1.08634 0.00003 0.00016 0.00066 0.00081 -1.08553 D32 1.01092 -0.00002 0.00010 -0.00193 -0.00182 1.00910 D33 -3.09784 0.00000 0.00011 -0.00017 -0.00006 -3.09789 D34 1.06347 0.00000 0.00013 0.00040 0.00052 1.06399 D35 -3.12245 -0.00005 0.00008 -0.00219 -0.00211 -3.12456 D36 -0.94803 -0.00003 0.00008 -0.00043 -0.00034 -0.94837 D37 -3.11849 0.00001 0.00003 0.00005 0.00008 -3.11842 D38 1.04170 -0.00003 -0.00018 -0.00297 -0.00315 1.03855 D39 -0.99819 -0.00001 -0.00036 -0.00167 -0.00203 -1.00022 D40 -0.95326 0.00000 -0.00014 0.00045 0.00031 -0.95295 D41 -3.07625 -0.00005 -0.00035 -0.00257 -0.00292 -3.07917 D42 1.16705 -0.00003 -0.00053 -0.00127 -0.00180 1.16524 D43 1.07200 0.00001 0.00000 -0.00118 -0.00118 1.07082 D44 -1.05100 -0.00003 -0.00021 -0.00419 -0.00441 -1.05540 D45 -3.09088 -0.00001 -0.00039 -0.00290 -0.00329 -3.09417 D46 -2.12760 -0.00009 0.00105 -0.00469 -0.00364 -2.13124 D47 1.00713 -0.00002 0.00021 -0.00040 -0.00019 1.00694 D48 0.02736 -0.00009 0.00092 -0.00486 -0.00393 0.02342 D49 -3.12110 -0.00003 0.00008 -0.00057 -0.00048 -3.12159 D50 2.15083 -0.00012 0.00082 -0.00613 -0.00530 2.14553 D51 -0.99763 -0.00005 -0.00001 -0.00184 -0.00185 -0.99948 D52 -3.08812 0.00000 0.00004 0.00259 0.00264 -3.08547 D53 -1.07623 0.00000 0.00006 0.00253 0.00259 -1.07363 D54 1.09843 -0.00002 0.00006 0.00376 0.00382 1.10225 D55 1.08533 -0.00001 -0.00009 0.00151 0.00142 1.08675 D56 3.09722 0.00000 -0.00007 0.00145 0.00138 3.09860 D57 -1.01131 -0.00003 -0.00008 0.00268 0.00260 -1.00871 D58 -1.06469 0.00002 -0.00005 0.00222 0.00217 -1.06252 D59 0.94720 0.00002 -0.00003 0.00216 0.00212 0.94932 D60 3.12185 0.00000 -0.00004 0.00339 0.00335 3.12520 D61 -1.57639 -0.00008 -0.00007 -0.00338 -0.00345 -1.57984 D62 0.53182 -0.00002 0.00010 -0.00027 -0.00017 0.53165 D63 2.59675 -0.00003 0.00018 -0.00179 -0.00160 2.59515 D64 -0.03524 -0.00001 0.00028 0.00016 0.00044 -0.03480 D65 0.03456 0.00001 -0.00024 0.00120 0.00096 0.03552 D66 0.00004 -0.00001 0.00000 -0.00009 -0.00009 -0.00005 D67 -3.13435 -0.00009 0.00085 -0.00477 -0.00392 -3.13827 D68 3.13456 0.00007 -0.00087 0.00433 0.00347 3.13802 D69 0.00017 -0.00002 -0.00001 -0.00035 -0.00036 -0.00019 D70 -3.09724 0.00014 0.00273 0.00934 0.01207 -3.08518 D71 0.05047 -0.00010 0.00346 -0.00090 0.00256 0.05303 D72 3.08895 0.00025 -0.00219 0.00912 0.00693 3.09588 D73 -0.04948 0.00000 -0.00352 -0.00126 -0.00478 -0.05426 D74 -2.10282 0.00017 -0.00187 0.00194 0.00007 -2.10275 D75 2.06272 0.00016 -0.00230 0.00308 0.00077 2.06350 D76 -0.02973 0.00015 -0.00191 0.00257 0.00066 -0.02907 D77 1.04539 -0.00008 -0.00109 -0.00913 -0.01021 1.03518 D78 -1.07225 -0.00010 -0.00152 -0.00799 -0.00951 -1.08176 D79 3.11848 -0.00011 -0.00112 -0.00850 -0.00962 3.10886 D80 2.10049 0.00010 0.00203 0.00309 0.00512 2.10561 D81 0.02728 0.00008 0.00207 0.00278 0.00485 0.03213 D82 -2.06509 0.00010 0.00246 0.00204 0.00449 -2.06059 D83 -1.03768 -0.00017 0.00058 -0.00813 -0.00755 -1.04523 D84 -3.11089 -0.00019 0.00063 -0.00845 -0.00782 -3.11871 D85 1.07993 -0.00017 0.00101 -0.00919 -0.00817 1.07175 D86 0.57784 -0.00002 -0.00025 -0.00008 -0.00032 0.57752 D87 2.72824 -0.00003 -0.00006 -0.00064 -0.00069 2.72755 D88 -1.56526 0.00000 -0.00035 -0.00110 -0.00145 -1.56671 D89 0.00049 0.00001 -0.00003 -0.00102 -0.00105 -0.00056 D90 2.11066 -0.00012 -0.00001 -0.00195 -0.00196 2.10870 D91 -2.14275 -0.00003 -0.00045 -0.00182 -0.00228 -2.14502 D92 -2.10876 0.00000 -0.00011 -0.00213 -0.00225 -2.11101 D93 0.00141 -0.00013 -0.00009 -0.00307 -0.00316 -0.00175 D94 2.03119 -0.00004 -0.00053 -0.00294 -0.00347 2.02771 D95 2.14364 0.00004 0.00040 0.00001 0.00040 2.14405 D96 -2.02937 -0.00009 0.00042 -0.00093 -0.00051 -2.02988 D97 0.00041 0.00000 -0.00002 -0.00080 -0.00082 -0.00041 D98 -0.57734 -0.00001 0.00021 -0.00093 -0.00072 -0.57805 D99 -2.72824 0.00011 0.00007 0.00073 0.00079 -2.72745 D100 1.56565 0.00004 0.00033 0.00032 0.00065 1.56629 Item Value Threshold Converged? Maximum Force 0.000291 0.000015 NO RMS Force 0.000083 0.000010 NO Maximum Displacement 0.013949 0.000060 NO RMS Displacement 0.002636 0.000040 NO Predicted change in Energy=-1.707725D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.361391 -0.776512 -0.515239 2 6 0 -1.040746 -1.291522 0.100875 3 6 0 -1.040824 1.290897 0.100481 4 6 0 -2.361324 0.775389 -0.515640 5 1 0 -2.468069 -1.163727 -1.524306 6 1 0 -3.196020 -1.159915 0.059571 7 1 0 -2.468019 1.162222 -1.524849 8 1 0 -3.195979 1.158969 0.059006 9 1 0 -1.016553 2.371730 0.137252 10 1 0 -1.016154 -2.372358 0.137809 11 6 0 -0.884923 0.661179 1.468498 12 1 0 -0.787213 1.262953 2.353932 13 6 0 -0.884845 -0.661439 1.468718 14 1 0 -0.786893 -1.262939 2.354318 15 8 0 2.192045 0.000330 -0.050693 16 6 0 1.476795 -1.129473 -0.282198 17 8 0 1.921650 -2.198431 -0.082080 18 6 0 1.475431 1.129943 -0.278905 19 8 0 1.922723 2.199154 -0.085671 20 6 0 0.101244 -0.767440 -0.802581 21 1 0 0.006034 -1.189094 -1.796998 22 6 0 0.100929 0.767835 -0.801984 23 1 0 0.005940 1.189854 -1.796295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545619 0.000000 3 C 2.529267 2.582419 0.000000 4 C 1.551902 2.529060 1.545663 0.000000 5 H 1.086062 2.166748 3.271412 2.188372 0.000000 6 H 1.083517 2.159684 3.263897 2.184717 1.743156 7 H 2.188464 3.271231 2.166828 1.086060 2.325949 8 H 2.184579 3.263693 2.159588 1.083513 2.903730 9 H 3.485078 3.663513 1.081731 2.187002 4.167389 10 H 2.186974 1.081746 3.663528 3.484937 2.516241 11 C 2.860442 2.389082 1.514041 2.475804 3.846232 12 H 3.856112 3.415536 2.267849 3.309077 4.873887 13 C 2.475787 1.514036 2.389146 2.860445 3.423023 14 H 3.309081 2.267876 3.415602 3.856200 4.228465 15 O 4.642528 3.484651 3.484230 4.642204 5.024264 16 C 3.861420 2.551669 3.513266 4.291172 4.135935 17 O 4.533644 3.103506 4.580938 5.232156 4.735004 18 C 4.290878 3.512673 2.549780 3.860368 4.728968 19 O 5.233809 4.582769 3.105188 4.534869 5.714691 20 C 2.479359 1.547591 2.521227 2.920085 2.698018 21 H 2.723569 2.169830 3.293432 3.332485 2.489214 22 C 2.920660 2.521811 1.546492 2.478859 3.294303 23 H 3.333461 3.294243 2.168798 2.723196 3.425499 6 7 8 9 10 6 H 0.000000 7 H 2.903910 0.000000 8 H 2.318884 1.743139 0.000000 9 H 4.150738 2.516394 2.495357 0.000000 10 H 2.495586 4.167205 4.150676 4.744088 0.000000 11 C 3.262304 3.423063 2.752352 2.171527 3.315162 12 H 4.115426 4.228498 3.328611 2.489107 4.263696 13 C 2.752400 3.846248 3.262287 3.315157 2.171591 14 H 3.328719 4.873964 4.115555 4.263678 2.489233 15 O 5.512673 5.023876 5.512285 3.994242 3.994712 16 C 4.685396 4.728383 5.214231 4.318698 2.817085 17 O 5.223900 5.713560 6.122269 5.437603 2.951152 18 C 5.213489 4.135725 4.683706 2.815175 4.318305 19 O 6.124212 4.735513 5.225326 2.952765 5.439271 20 C 3.430640 3.293384 3.914724 3.462246 2.169948 21 H 3.701465 3.423988 4.383040 4.179292 2.487661 22 C 3.915146 2.697698 3.429854 2.168735 3.462932 23 H 4.383857 2.488960 3.700727 2.486147 4.180286 11 12 13 14 15 11 C 0.000000 12 H 1.075022 0.000000 13 C 1.322617 2.120476 0.000000 14 H 2.120499 2.525893 1.075027 0.000000 15 O 3.494623 4.031428 3.494824 4.031625 0.000000 16 C 3.442250 4.218841 2.976929 3.477544 1.357067 17 O 4.296337 5.025263 3.555803 3.761301 2.215547 18 C 2.973958 3.474058 3.440078 4.216380 1.357071 19 O 3.558607 3.764556 4.299018 5.028087 2.215533 20 C 2.858544 3.856867 2.478388 3.316672 2.350798 21 H 3.857561 4.885898 3.425929 4.227010 3.040223 22 C 2.477573 3.315681 2.858437 3.856749 2.350801 23 H 3.425202 4.225969 3.857603 4.885936 3.039926 16 17 18 19 20 16 C 0.000000 17 O 1.174996 0.000000 18 C 2.259419 3.363915 0.000000 19 O 3.364110 4.397587 1.174999 0.000000 20 C 1.514598 2.425023 2.400560 3.554212 0.000000 21 H 2.112182 2.762118 3.137144 4.252360 1.084308 22 C 2.400617 3.554155 1.514592 2.425018 1.535275 23 H 3.136110 4.253112 2.113165 2.760250 2.197169 21 22 23 21 H 0.000000 22 C 2.197415 0.000000 23 H 2.378949 1.084333 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 -2.347205 -0.774783 -0.582573 2 6 0 -1.055784 -1.290909 0.091803 3 6 0 -1.054254 1.291510 0.092635 4 6 0 -2.346164 0.777119 -0.582231 5 1 0 -2.408839 -1.161477 -1.595588 6 1 0 -3.206966 -1.157912 -0.045887 7 1 0 -2.407333 1.164472 -1.595021 8 1 0 -3.205473 1.160972 -0.045345 9 1 0 -1.030989 2.372311 0.130970 10 1 0 -1.033536 -2.371776 0.129286 11 6 0 -0.960143 0.661080 1.465959 12 1 0 -0.901800 1.262395 2.355166 13 6 0 -0.960888 -0.661537 1.465554 14 1 0 -0.903053 -1.263497 2.354364 15 8 0 2.181346 -0.001046 0.085730 16 6 0 1.476482 -1.130290 -0.178102 17 8 0 1.911274 -2.199620 0.041223 18 6 0 1.476363 1.129125 -0.173797 19 8 0 1.915213 2.197965 0.039777 20 6 0 0.125831 -0.767148 -0.759372 21 1 0 0.074975 -1.188297 -1.757256 22 6 0 0.126434 0.768126 -0.758059 23 1 0 0.076315 1.190651 -1.755425 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3147673 0.9039365 0.6745821 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 837.7954564179 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.06D-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 -0.000217 -0.000410 0.000455 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RHF) = -609.114268213 A.U. after 12 cycles NFock= 12 Conv=0.89D-09 -V/T= 2.0012 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 -0.000023084 -0.000026258 -0.000128686 2 6 0.000467996 0.000191548 0.000013439 3 6 -0.000027793 -0.000150948 0.000204405 4 6 -0.000126808 0.000088878 -0.000036611 5 1 -0.000133288 0.000029090 0.000115052 6 1 0.000103277 0.000071267 -0.000081844 7 1 -0.000123618 -0.000037934 0.000106387 8 1 0.000082723 -0.000062378 -0.000101396 9 1 -0.000052553 -0.000137941 0.000111443 10 1 -0.000008246 0.000168604 0.000090783 11 6 -0.000233838 -0.000697207 0.000227489 12 1 0.000090532 -0.000046278 -0.000050217 13 6 -0.000176771 0.000701065 0.000179370 14 1 0.000085748 0.000048985 -0.000061860 15 8 -0.000962953 -0.000011785 0.000027011 16 6 0.000059963 0.000523058 0.001221040 17 8 -0.000002797 -0.000042098 -0.000533379 18 6 0.000918988 -0.000458834 -0.000969002 19 8 -0.000320317 0.000000987 0.000270528 20 6 0.000052717 -0.000178408 -0.000483547 21 1 -0.000008057 0.000210207 -0.000025193 22 6 0.000094235 -0.000058675 -0.000146447 23 1 0.000243943 -0.000124945 0.000051236 ------------------------------------------------------------------- Cartesian Forces: Max 0.001221040 RMS 0.000325035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000738440 RMS 0.000126658 Search for a local minimum. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 DE= -5.35D-06 DEPred=-1.71D-05 R= 3.13D-01 Trust test= 3.13D-01 RLast= 4.79D-02 DXMaxT set to 1.63D+00 ITU= 0 1 1 1 1 1 1 -1 0 0 1 0 1 1 1 0 Eigenvalues --- 0.00517 0.00842 0.01054 0.01449 0.01875 Eigenvalues --- 0.01962 0.02152 0.02456 0.02470 0.03140 Eigenvalues --- 0.03229 0.03699 0.04047 0.04213 0.04778 Eigenvalues --- 0.04835 0.04947 0.05184 0.05393 0.05471 Eigenvalues --- 0.05541 0.05920 0.05955 0.06330 0.06502 Eigenvalues --- 0.07429 0.07794 0.08624 0.08703 0.08755 Eigenvalues --- 0.09961 0.10206 0.14552 0.16000 0.16121 Eigenvalues --- 0.17228 0.17742 0.22833 0.24368 0.24406 Eigenvalues --- 0.25000 0.26735 0.28620 0.29926 0.30296 Eigenvalues --- 0.30951 0.31039 0.31523 0.31739 0.33412 Eigenvalues --- 0.33427 0.33508 0.33614 0.33633 0.33653 Eigenvalues --- 0.37074 0.39182 0.39655 0.43078 0.45542 Eigenvalues --- 0.60660 0.95131 1.09370 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 RFO step: Lambda=-6.44389225D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.59996 0.49381 -0.09202 -0.00176 Iteration 1 RMS(Cart)= 0.00118863 RMS(Int)= 0.00000486 Iteration 2 RMS(Cart)= 0.00000491 RMS(Int)= 0.00000165 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92080 0.00009 0.00024 -0.00015 0.00010 2.92089 R2 2.93267 -0.00021 -0.00012 0.00004 -0.00008 2.93259 R3 2.05236 -0.00011 -0.00005 -0.00009 -0.00015 2.05221 R4 2.04755 -0.00015 -0.00004 -0.00021 -0.00025 2.04730 R5 2.04420 -0.00017 -0.00003 -0.00018 -0.00021 2.04399 R6 2.86111 0.00012 -0.00009 0.00024 0.00015 2.86126 R7 2.92452 -0.00015 -0.00085 0.00001 -0.00084 2.92368 R8 2.92088 -0.00007 0.00017 -0.00016 0.00001 2.92089 R9 2.04418 -0.00014 -0.00001 -0.00017 -0.00018 2.04399 R10 2.86112 0.00013 -0.00010 0.00024 0.00014 2.86126 R11 2.92245 0.00026 0.00095 0.00037 0.00132 2.92377 R12 2.05236 -0.00008 -0.00004 -0.00010 -0.00014 2.05221 R13 2.04754 -0.00014 -0.00003 -0.00021 -0.00024 2.04731 R14 4.70393 0.00000 -0.00693 0.01032 0.00338 4.70732 R15 4.70345 0.00018 -0.00651 0.01036 0.00384 4.70730 R16 2.03150 -0.00006 -0.00002 -0.00004 -0.00006 2.03144 R17 2.49938 -0.00074 -0.00035 -0.00028 -0.00063 2.49876 R18 2.03151 -0.00007 -0.00003 -0.00004 -0.00007 2.03144 R19 2.56449 -0.00053 -0.00033 -0.00020 -0.00053 2.56396 R20 2.56449 -0.00054 -0.00033 -0.00020 -0.00054 2.56396 R21 2.22042 -0.00005 0.00000 0.00007 0.00007 2.22049 R22 2.86217 -0.00018 -0.00011 0.00002 -0.00009 2.86209 R23 2.22043 -0.00008 -0.00001 0.00007 0.00006 2.22048 R24 2.86216 -0.00016 -0.00010 0.00002 -0.00008 2.86208 R25 2.04905 -0.00005 0.00003 -0.00020 -0.00017 2.04888 R26 2.90125 -0.00039 -0.00014 0.00007 -0.00007 2.90118 R27 2.04909 -0.00013 -0.00001 -0.00021 -0.00022 2.04887 A1 1.91057 -0.00007 0.00000 -0.00018 -0.00018 1.91039 A2 1.91292 0.00008 -0.00108 0.00195 0.00087 1.91379 A3 1.90583 0.00003 0.00052 -0.00088 -0.00036 1.90547 A4 1.93510 0.00002 -0.00013 0.00051 0.00037 1.93547 A5 1.93266 -0.00002 0.00021 -0.00064 -0.00043 1.93224 A6 1.86615 -0.00003 0.00048 -0.00075 -0.00027 1.86587 A7 1.94546 0.00000 0.00010 -0.00048 -0.00039 1.94507 A8 1.88541 -0.00002 0.00022 -0.00022 -0.00001 1.88540 A9 1.85976 -0.00002 -0.00055 0.00099 0.00044 1.86021 A10 1.96343 -0.00005 -0.00016 -0.00054 -0.00071 1.96272 A11 1.91933 -0.00003 -0.00020 0.00032 0.00012 1.91945 A12 1.88651 0.00012 0.00060 0.00003 0.00063 1.88714 A13 1.94546 -0.00004 0.00010 -0.00049 -0.00039 1.94507 A14 1.88538 0.00003 0.00024 -0.00023 0.00001 1.88539 A15 1.86014 -0.00003 -0.00087 0.00092 0.00005 1.86019 A16 1.96335 -0.00005 -0.00009 -0.00053 -0.00062 1.96273 A17 1.91901 0.00002 0.00008 0.00037 0.00045 1.91945 A18 1.88660 0.00007 0.00052 0.00004 0.00056 1.88716 A19 1.91076 -0.00006 -0.00016 -0.00022 -0.00038 1.91038 A20 1.93523 0.00001 -0.00024 0.00048 0.00024 1.93546 A21 1.93247 0.00000 0.00037 -0.00060 -0.00023 1.93225 A22 1.91298 0.00005 -0.00112 0.00193 0.00081 1.91379 A23 1.90565 0.00000 0.00067 -0.00083 -0.00016 1.90548 A24 1.86613 0.00000 0.00050 -0.00075 -0.00026 1.86587 A25 1.57858 -0.00003 0.00183 -0.00285 -0.00102 1.57756 A26 1.57844 0.00001 0.00194 -0.00283 -0.00089 1.57755 A27 2.11852 0.00002 -0.00013 0.00035 0.00022 2.11874 A28 1.99992 0.00000 -0.00003 -0.00022 -0.00025 1.99968 A29 2.16474 -0.00002 0.00015 -0.00012 0.00003 2.16477 A30 1.99984 0.00003 0.00004 -0.00021 -0.00017 1.99967 A31 2.11856 0.00000 -0.00017 0.00034 0.00017 2.11873 A32 2.16478 -0.00003 0.00012 -0.00012 0.00000 2.16478 A33 1.96708 0.00018 -0.00009 0.00077 0.00067 1.96775 A34 2.12799 0.00023 -0.00015 0.00089 0.00074 2.12873 A35 1.91589 -0.00005 0.00016 -0.00039 -0.00023 1.91565 A36 2.23931 -0.00017 -0.00002 -0.00049 -0.00051 2.23880 A37 2.12795 0.00024 -0.00013 0.00089 0.00078 2.12873 A38 1.91589 -0.00006 0.00016 -0.00040 -0.00024 1.91565 A39 2.23930 -0.00018 -0.00002 -0.00049 -0.00050 2.23880 A40 1.96996 -0.00016 -0.00038 -0.00077 -0.00115 1.96881 A41 1.91655 0.00009 -0.00032 0.00104 0.00072 1.91726 A42 1.91587 0.00003 0.00010 -0.00021 -0.00011 1.91576 A43 1.87747 0.00013 0.00104 0.00000 0.00103 1.87850 A44 1.81222 -0.00003 -0.00011 0.00011 0.00000 1.81222 A45 1.97057 -0.00007 -0.00031 -0.00026 -0.00056 1.97001 A46 1.55364 -0.00001 0.00083 -0.00137 -0.00054 1.55310 A47 1.96882 0.00005 0.00055 -0.00042 0.00013 1.96895 A48 1.91623 -0.00010 -0.00020 -0.00030 -0.00050 1.91573 A49 1.91644 0.00010 -0.00024 0.00107 0.00083 1.91727 A50 1.81216 -0.00003 -0.00007 0.00014 0.00007 1.81223 A51 1.87878 -0.00006 -0.00002 -0.00043 -0.00045 1.87833 A52 1.97019 0.00004 0.00001 -0.00013 -0.00012 1.97006 A53 1.55354 -0.00005 0.00094 -0.00134 -0.00041 1.55314 D1 3.11894 -0.00005 -0.00028 -0.00067 -0.00095 3.11799 D2 0.95335 0.00002 -0.00028 0.00049 0.00021 0.95356 D3 -1.07014 -0.00010 -0.00081 0.00007 -0.00074 -1.07088 D4 -1.03835 -0.00003 -0.00112 0.00108 -0.00005 -1.03839 D5 3.07925 0.00005 -0.00113 0.00224 0.00110 3.08036 D6 1.05576 -0.00008 -0.00166 0.00181 0.00016 1.05592 D7 1.00052 -0.00001 -0.00086 0.00078 -0.00009 1.00043 D8 -1.16507 0.00007 -0.00087 0.00194 0.00107 -1.16400 D9 3.09463 -0.00006 -0.00140 0.00152 0.00012 3.09474 D10 -0.00022 -0.00002 0.00020 0.00008 0.00027 0.00005 D11 2.11258 0.00001 -0.00146 0.00265 0.00119 2.11376 D12 -2.10214 0.00002 -0.00076 0.00163 0.00087 -2.10127 D13 -2.11274 -0.00008 0.00163 -0.00256 -0.00093 -2.11367 D14 0.00006 -0.00005 -0.00003 0.00001 -0.00002 0.00004 D15 2.06852 -0.00005 0.00067 -0.00100 -0.00033 2.06819 D16 2.10191 -0.00004 0.00098 -0.00154 -0.00055 2.10136 D17 -2.06847 -0.00001 -0.00067 0.00103 0.00036 -2.06811 D18 -0.00001 0.00000 0.00002 0.00002 0.00004 0.00004 D19 -0.53247 0.00003 0.00062 -0.00050 0.00012 -0.53235 D20 1.57866 0.00001 -0.00017 0.00087 0.00071 1.57937 D21 -2.59616 -0.00003 0.00031 -0.00008 0.00023 -2.59593 D22 -1.00708 -0.00004 0.00014 -0.00057 -0.00044 -1.00751 D23 2.13124 0.00002 -0.00126 0.00341 0.00215 2.13339 D24 3.12137 0.00000 -0.00003 0.00056 0.00053 3.12190 D25 -0.02350 0.00006 -0.00142 0.00454 0.00312 -0.02038 D26 0.99887 -0.00001 -0.00009 0.00049 0.00040 0.99927 D27 -2.14600 0.00005 -0.00148 0.00446 0.00298 -2.14302 D28 3.08674 -0.00002 -0.00009 -0.00074 -0.00084 3.08591 D29 -1.10181 0.00010 0.00075 -0.00053 0.00022 -1.10160 D30 1.07438 0.00010 0.00021 -0.00029 -0.00008 1.07430 D31 -1.08553 -0.00005 -0.00042 -0.00054 -0.00097 -1.08650 D32 1.00910 0.00007 0.00042 -0.00033 0.00009 1.00918 D33 -3.09789 0.00007 -0.00012 -0.00009 -0.00021 -3.09810 D34 1.06399 -0.00005 -0.00036 -0.00100 -0.00136 1.06264 D35 -3.12456 0.00007 0.00048 -0.00079 -0.00031 -3.12487 D36 -0.94837 0.00007 -0.00006 -0.00054 -0.00060 -0.94897 D37 -3.11842 0.00006 -0.00019 0.00054 0.00036 -3.11806 D38 1.03855 0.00005 0.00093 -0.00114 -0.00021 1.03834 D39 -1.00022 0.00002 0.00059 -0.00085 -0.00027 -1.00049 D40 -0.95295 -0.00001 -0.00007 -0.00060 -0.00068 -0.95363 D41 -3.07917 -0.00002 0.00104 -0.00228 -0.00124 -3.08041 D42 1.16524 -0.00004 0.00070 -0.00200 -0.00130 1.16394 D43 1.07082 0.00007 0.00021 -0.00020 0.00001 1.07082 D44 -1.05540 0.00007 0.00132 -0.00188 -0.00056 -1.05596 D45 -3.09417 0.00004 0.00098 -0.00160 -0.00062 -3.09479 D46 -2.13124 0.00001 0.00126 -0.00340 -0.00214 -2.13338 D47 1.00694 0.00008 -0.00001 0.00058 0.00057 1.00750 D48 0.02342 -0.00005 0.00149 -0.00453 -0.00304 0.02038 D49 -3.12159 0.00002 0.00022 -0.00056 -0.00033 -3.12192 D50 2.14553 -0.00001 0.00189 -0.00438 -0.00249 2.14304 D51 -0.99948 0.00006 0.00062 -0.00041 0.00022 -0.99926 D52 -3.08547 -0.00004 -0.00096 0.00033 -0.00063 -3.08610 D53 -1.07363 -0.00011 -0.00084 0.00005 -0.00079 -1.07442 D54 1.10225 -0.00006 -0.00113 0.00041 -0.00072 1.10153 D55 1.08675 0.00001 -0.00060 0.00016 -0.00044 1.08632 D56 3.09860 -0.00006 -0.00048 -0.00012 -0.00060 3.09800 D57 -1.00871 -0.00001 -0.00077 0.00024 -0.00053 -1.00924 D58 -1.06252 0.00002 -0.00087 0.00055 -0.00032 -1.06284 D59 0.94932 -0.00006 -0.00076 0.00028 -0.00048 0.94884 D60 3.12520 -0.00001 -0.00105 0.00064 -0.00041 3.12479 D61 -1.57984 0.00007 0.00119 -0.00063 0.00056 -1.57927 D62 0.53165 0.00004 0.00010 0.00067 0.00077 0.53243 D63 2.59515 0.00006 0.00058 0.00029 0.00087 2.59602 D64 -0.03480 0.00003 -0.00038 0.00063 0.00025 -0.03455 D65 0.03552 -0.00002 -0.00026 -0.00080 -0.00106 0.03446 D66 -0.00005 0.00001 0.00004 0.00003 0.00008 0.00002 D67 -3.13827 -0.00006 0.00148 -0.00407 -0.00259 -3.14086 D68 3.13802 0.00008 -0.00127 0.00413 0.00286 3.14088 D69 -0.00019 0.00002 0.00017 0.00003 0.00020 0.00000 D70 -3.08518 -0.00029 -0.00450 -0.00761 -0.01212 -3.09729 D71 0.05303 -0.00002 -0.00035 -0.00365 -0.00400 0.04902 D72 3.09588 -0.00021 -0.00420 0.00430 0.00009 3.09597 D73 -0.05426 0.00014 0.00136 0.00403 0.00540 -0.04886 D74 -2.10275 -0.00003 -0.00062 0.00231 0.00169 -2.10107 D75 2.06350 -0.00013 -0.00069 0.00149 0.00080 2.06430 D76 -0.02907 -0.00010 -0.00077 0.00173 0.00096 -0.02811 D77 1.03518 0.00026 0.00387 0.00659 0.01046 1.04563 D78 -1.08176 0.00016 0.00379 0.00578 0.00957 -1.07219 D79 3.10886 0.00019 0.00372 0.00602 0.00973 3.11859 D80 2.10561 -0.00031 -0.00175 -0.00317 -0.00492 2.10069 D81 0.03213 -0.00020 -0.00175 -0.00268 -0.00443 0.02770 D82 -2.06059 -0.00020 -0.00172 -0.00240 -0.00411 -2.06470 D83 -1.04523 0.00007 0.00427 -0.00344 0.00082 -1.04440 D84 -3.11871 0.00019 0.00427 -0.00295 0.00132 -3.11739 D85 1.07175 0.00018 0.00430 -0.00267 0.00164 1.07339 D86 0.57752 -0.00001 0.00027 -0.00053 -0.00026 0.57726 D87 2.72755 -0.00008 0.00027 -0.00084 -0.00057 2.72698 D88 -1.56671 -0.00007 0.00060 -0.00085 -0.00025 -1.56696 D89 -0.00056 -0.00001 0.00048 0.00017 0.00065 0.00009 D90 2.10870 -0.00003 0.00098 -0.00040 0.00058 2.10928 D91 -2.14502 -0.00009 0.00093 -0.00090 0.00003 -2.14499 D92 -2.11101 0.00018 0.00094 0.00111 0.00206 -2.10895 D93 -0.00175 0.00017 0.00145 0.00054 0.00199 0.00024 D94 2.02771 0.00010 0.00139 0.00005 0.00144 2.02915 D95 2.14405 0.00008 -0.00008 0.00118 0.00110 2.14515 D96 -2.02988 0.00007 0.00043 0.00061 0.00103 -2.02885 D97 -0.00041 0.00000 0.00037 0.00011 0.00048 0.00007 D98 -0.57805 0.00005 0.00020 0.00065 0.00086 -0.57720 D99 -2.72745 -0.00003 -0.00032 0.00079 0.00048 -2.72697 D100 1.56629 0.00002 -0.00023 0.00096 0.00073 1.56703 Item Value Threshold Converged? Maximum Force 0.000738 0.000015 NO RMS Force 0.000127 0.000010 NO Maximum Displacement 0.008651 0.000060 NO RMS Displacement 0.001189 0.000040 NO Predicted change in Energy=-1.080778D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.361332 -0.776288 -0.515760 2 6 0 -1.040632 -1.290930 0.100675 3 6 0 -1.040943 1.290647 0.100402 4 6 0 -2.361540 0.775571 -0.515886 5 1 0 -2.468865 -1.163691 -1.524580 6 1 0 -3.195603 -1.159461 0.059476 7 1 0 -2.469217 1.162777 -1.524765 8 1 0 -3.195891 1.158625 0.059315 9 1 0 -1.017026 2.371374 0.137684 10 1 0 -1.016464 -2.371643 0.138194 11 6 0 -0.885598 0.661164 1.468672 12 1 0 -0.785852 1.262901 2.353866 13 6 0 -0.885455 -0.661121 1.468814 14 1 0 -0.785582 -1.262651 2.354134 15 8 0 2.190103 0.000288 -0.046115 16 6 0 1.476019 -1.129569 -0.279308 17 8 0 1.923068 -2.198972 -0.086380 18 6 0 1.475836 1.129887 -0.279996 19 8 0 1.922254 2.199448 -0.086487 20 6 0 0.101485 -0.767736 -0.802375 21 1 0 0.007088 -1.189334 -1.796799 22 6 0 0.101280 0.767504 -0.802619 23 1 0 0.006705 1.188817 -1.797141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545670 0.000000 3 C 2.528893 2.581577 0.000000 4 C 1.551859 2.528908 1.545668 0.000000 5 H 1.085985 2.167370 3.271590 2.188543 0.000000 6 H 1.083387 2.159371 3.263015 2.184274 1.742814 7 H 2.188539 3.271633 2.167368 1.085983 2.326468 8 H 2.184282 3.263000 2.159379 1.083387 2.903523 9 H 3.484526 3.662567 1.081635 2.186655 4.167451 10 H 2.186660 1.081634 3.662567 3.484538 2.516631 11 C 2.860424 2.388749 1.514115 2.475877 3.846607 12 H 3.856835 3.415236 2.268026 3.309949 4.874754 13 C 2.475885 1.514114 2.388750 2.860410 3.423473 14 H 3.309958 2.268023 3.415238 3.856813 4.229380 15 O 4.641034 3.482304 3.482263 4.641035 5.024608 16 C 3.860826 2.550286 3.512368 4.290966 4.136904 17 O 4.534807 3.105325 4.582324 5.233570 4.735958 18 C 4.291031 3.512532 2.550437 3.860912 4.729710 19 O 5.233391 4.582189 3.105058 4.534611 5.714958 20 C 2.479453 1.547146 2.521327 2.920679 2.699085 21 H 2.724166 2.169895 3.293637 3.333465 2.491005 22 C 2.920623 2.521319 1.547191 2.479468 3.294903 23 H 3.333342 3.293594 2.169932 2.724146 3.425935 6 7 8 9 10 6 H 0.000000 7 H 2.903489 0.000000 8 H 2.318086 1.742810 0.000000 9 H 4.149592 2.516606 2.494866 0.000000 10 H 2.494840 4.167499 4.149568 4.743017 0.000000 11 C 3.261385 3.423467 2.751583 2.171087 3.314395 12 H 4.115697 4.229364 3.329283 2.488698 4.262897 13 C 2.751610 3.846611 3.261330 3.314400 2.171082 14 H 3.329310 4.874749 4.115623 4.262904 2.488686 15 O 5.510173 5.024644 5.510154 3.992682 3.992756 16 C 4.683986 4.729789 5.213180 4.318074 2.815942 17 O 5.225194 5.715109 6.123596 5.438973 2.953151 18 C 5.213320 4.136904 4.684122 2.816045 4.318236 19 O 6.123401 4.735857 5.224938 2.952825 5.438880 20 C 3.430310 3.295032 3.914852 3.462484 2.169562 21 H 3.701875 3.426151 4.383737 4.179674 2.487913 22 C 3.914823 2.699109 3.430342 2.169603 3.462474 23 H 4.383630 2.490995 3.701887 2.487975 4.179626 11 12 13 14 15 11 C 0.000000 12 H 1.074991 0.000000 13 C 1.322285 2.120165 0.000000 14 H 2.120167 2.525551 1.074990 0.000000 15 O 3.491600 4.026215 3.491637 4.026278 0.000000 16 C 3.440842 4.215872 2.975220 3.473840 1.356787 17 O 4.299671 5.027684 3.559693 3.764251 2.215778 18 C 2.975552 3.474213 3.441184 4.216265 1.356788 19 O 3.559335 3.763812 4.299424 5.027438 2.215780 20 C 2.858976 3.856515 2.478652 3.315928 2.350344 21 H 3.858047 4.885716 3.426349 4.226575 3.040665 22 C 2.478709 3.315994 2.859024 3.856571 2.350341 23 H 3.426391 4.226641 3.858067 4.885744 3.040711 16 17 18 19 20 16 C 0.000000 17 O 1.175030 0.000000 18 C 2.259457 3.364344 0.000000 19 O 3.364322 4.398421 1.175030 0.000000 20 C 1.514552 2.424717 2.400562 3.554135 0.000000 21 H 2.112843 2.759688 3.136351 4.251690 1.084220 22 C 2.400552 3.554137 1.514550 2.424717 1.535240 23 H 3.136497 4.251619 2.112712 2.759899 2.196962 21 22 23 21 H 0.000000 22 C 2.196925 0.000000 23 H 2.378150 1.084216 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 -2.346635 -0.776009 -0.582539 2 6 0 -1.054838 -1.290825 0.092237 3 6 0 -1.054898 1.290753 0.092155 4 6 0 -2.346693 0.775850 -0.582551 5 1 0 -2.409030 -1.163326 -1.595187 6 1 0 -3.205806 -1.159145 -0.045177 7 1 0 -2.409158 1.163142 -1.595203 8 1 0 -3.205871 1.158940 -0.045166 9 1 0 -1.032570 2.371475 0.130555 10 1 0 -1.032471 -2.371543 0.130713 11 6 0 -0.960889 0.661151 1.465949 12 1 0 -0.900730 1.262812 2.354763 13 6 0 -0.960875 -0.661134 1.465992 14 1 0 -0.900707 -1.262739 2.354842 15 8 0 2.179349 0.000093 0.090019 16 6 0 1.476290 -1.129677 -0.174930 17 8 0 1.914175 -2.199138 0.037691 18 6 0 1.476348 1.129779 -0.175446 19 8 0 1.913774 2.199283 0.037897 20 6 0 0.126528 -0.767672 -0.758849 21 1 0 0.076609 -1.189186 -1.756530 22 6 0 0.126476 0.767567 -0.758980 23 1 0 0.076462 1.188964 -1.756701 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3146127 0.9039703 0.6746082 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 837.8145622887 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.05D-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 0.000139 0.000008 -0.000277 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RHF) = -609.114279329 A.U. after 12 cycles NFock= 12 Conv=0.75D-09 -V/T= 2.0012 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 -0.000054078 0.000018374 -0.000000179 2 6 0.000017042 0.000017358 0.000051438 3 6 0.000048087 -0.000006343 0.000050010 4 6 -0.000046266 -0.000024470 -0.000006227 5 1 -0.000038695 0.000014697 0.000058031 6 1 0.000016993 0.000016803 -0.000044665 7 1 -0.000038788 -0.000014321 0.000057258 8 1 0.000019768 -0.000017223 -0.000042468 9 1 0.000014226 -0.000062543 0.000043346 10 1 0.000013276 0.000060997 0.000042198 11 6 -0.000001776 -0.000376784 0.000064521 12 1 -0.000004865 -0.000000098 -0.000042246 13 6 -0.000004733 0.000377088 0.000065021 14 1 -0.000005080 0.000000354 -0.000040582 15 8 -0.000443762 0.000001908 0.000188481 16 6 0.000308553 0.000340136 -0.000328710 17 8 -0.000108714 0.000111012 0.000093902 18 6 0.000206803 -0.000351177 -0.000056337 19 8 -0.000070083 -0.000105504 -0.000006000 20 6 0.000004868 0.000042940 -0.000055332 21 1 0.000085515 0.000056504 0.000019686 22 6 0.000026087 -0.000030481 -0.000118548 23 1 0.000055622 -0.000069227 0.000007403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000443762 RMS 0.000128881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000366872 RMS 0.000063286 Search for a local minimum. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 DE= -1.11D-05 DEPred=-1.08D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.64D-02 DXNew= 2.7369D+00 7.9303D-02 Trust test= 1.03D+00 RLast= 2.64D-02 DXMaxT set to 1.63D+00 ITU= 1 0 1 1 1 1 1 1 -1 0 0 1 0 1 1 1 0 Eigenvalues --- 0.00708 0.00842 0.00922 0.01454 0.01909 Eigenvalues --- 0.02047 0.02152 0.02457 0.02472 0.03157 Eigenvalues --- 0.03192 0.03790 0.04202 0.04226 0.04787 Eigenvalues --- 0.04842 0.04989 0.05189 0.05426 0.05456 Eigenvalues --- 0.05546 0.05922 0.05997 0.06352 0.06501 Eigenvalues --- 0.07591 0.07946 0.08658 0.08759 0.09000 Eigenvalues --- 0.09968 0.10185 0.14548 0.16000 0.16177 Eigenvalues --- 0.17234 0.17771 0.23120 0.24210 0.24443 Eigenvalues --- 0.25001 0.26936 0.28724 0.29931 0.30348 Eigenvalues --- 0.30951 0.31057 0.31524 0.31787 0.33422 Eigenvalues --- 0.33458 0.33510 0.33614 0.33638 0.33645 Eigenvalues --- 0.37457 0.39036 0.39654 0.43081 0.45439 Eigenvalues --- 0.59264 0.95132 1.09618 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.34310795D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.12541 -0.06746 -0.12169 0.03406 0.02967 Iteration 1 RMS(Cart)= 0.00084645 RMS(Int)= 0.00000317 Iteration 2 RMS(Cart)= 0.00000156 RMS(Int)= 0.00000270 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000270 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92089 0.00000 0.00002 -0.00003 -0.00002 2.92088 R2 2.93259 -0.00010 0.00005 -0.00032 -0.00028 2.93231 R3 2.05221 -0.00005 -0.00008 0.00005 -0.00003 2.05218 R4 2.04730 -0.00004 -0.00010 0.00005 -0.00005 2.04726 R5 2.04399 -0.00006 -0.00006 -0.00007 -0.00013 2.04386 R6 2.86126 0.00003 -0.00002 0.00006 0.00004 2.86130 R7 2.92368 0.00004 -0.00006 0.00025 0.00019 2.92387 R8 2.92089 0.00002 0.00002 -0.00005 -0.00004 2.92085 R9 2.04399 -0.00006 -0.00006 -0.00006 -0.00013 2.04387 R10 2.86126 0.00002 -0.00002 0.00005 0.00003 2.86129 R11 2.92377 0.00002 -0.00015 0.00076 0.00061 2.92438 R12 2.05221 -0.00005 -0.00008 0.00006 -0.00002 2.05219 R13 2.04731 -0.00004 -0.00010 0.00005 -0.00005 2.04726 R14 4.70732 0.00006 -0.00090 0.00403 0.00313 4.71045 R15 4.70730 0.00004 -0.00092 0.00426 0.00334 4.71063 R16 2.03144 -0.00004 -0.00002 -0.00007 -0.00009 2.03134 R17 2.49876 -0.00037 0.00015 -0.00090 -0.00075 2.49801 R18 2.03144 -0.00003 -0.00002 -0.00007 -0.00009 2.03134 R19 2.56396 -0.00037 -0.00018 -0.00055 -0.00072 2.56323 R20 2.56396 -0.00037 -0.00018 -0.00055 -0.00073 2.56323 R21 2.22049 -0.00013 -0.00005 -0.00001 -0.00005 2.22043 R22 2.86209 -0.00010 -0.00003 -0.00009 -0.00012 2.86197 R23 2.22048 -0.00012 -0.00004 -0.00001 -0.00005 2.22043 R24 2.86208 -0.00010 -0.00004 -0.00008 -0.00011 2.86197 R25 2.04888 -0.00005 -0.00010 -0.00007 -0.00018 2.04870 R26 2.90118 -0.00028 0.00004 -0.00036 -0.00031 2.90087 R27 2.04887 -0.00004 -0.00010 -0.00007 -0.00017 2.04870 A1 1.91039 -0.00003 -0.00005 -0.00007 -0.00012 1.91027 A2 1.91379 0.00001 -0.00004 0.00053 0.00049 1.91428 A3 1.90547 0.00002 0.00002 0.00000 0.00002 1.90549 A4 1.93547 0.00001 0.00005 0.00002 0.00007 1.93554 A5 1.93224 0.00000 0.00006 -0.00015 -0.00009 1.93215 A6 1.86587 -0.00001 -0.00004 -0.00032 -0.00035 1.86552 A7 1.94507 0.00000 -0.00010 0.00001 -0.00009 1.94499 A8 1.88540 0.00001 0.00010 0.00001 0.00011 1.88551 A9 1.86021 0.00000 -0.00013 0.00051 0.00039 1.86059 A10 1.96272 -0.00002 -0.00016 -0.00022 -0.00038 1.96234 A11 1.91945 0.00000 0.00013 -0.00009 0.00004 1.91949 A12 1.88714 0.00001 0.00016 -0.00019 -0.00003 1.88711 A13 1.94507 0.00001 -0.00010 0.00002 -0.00008 1.94499 A14 1.88539 0.00001 0.00010 0.00003 0.00013 1.88552 A15 1.86019 -0.00001 -0.00011 0.00044 0.00033 1.86051 A16 1.96273 -0.00002 -0.00016 -0.00021 -0.00037 1.96236 A17 1.91945 0.00000 0.00012 0.00002 0.00014 1.91959 A18 1.88716 0.00002 0.00016 -0.00028 -0.00011 1.88705 A19 1.91038 -0.00003 -0.00004 -0.00010 -0.00014 1.91024 A20 1.93546 0.00001 0.00005 0.00000 0.00005 1.93552 A21 1.93225 0.00000 0.00006 -0.00012 -0.00007 1.93218 A22 1.91379 0.00001 -0.00004 0.00052 0.00048 1.91427 A23 1.90548 0.00002 0.00001 0.00000 0.00002 1.90550 A24 1.86587 -0.00001 -0.00004 -0.00030 -0.00033 1.86553 A25 1.57756 0.00001 0.00012 -0.00076 -0.00064 1.57692 A26 1.57755 0.00000 0.00012 -0.00073 -0.00061 1.57694 A27 2.11874 -0.00003 -0.00003 -0.00003 -0.00007 2.11867 A28 1.99968 0.00002 -0.00006 -0.00001 -0.00008 1.99960 A29 2.16477 0.00002 0.00010 0.00005 0.00014 2.16491 A30 1.99967 0.00002 -0.00007 0.00002 -0.00004 1.99963 A31 2.11873 -0.00003 -0.00003 -0.00005 -0.00008 2.11865 A32 2.16478 0.00001 0.00010 0.00002 0.00012 2.16490 A33 1.96775 -0.00001 0.00020 -0.00046 -0.00024 1.96751 A34 2.12873 -0.00001 0.00022 -0.00047 -0.00025 2.12847 A35 1.91565 0.00006 -0.00006 0.00050 0.00046 1.91611 A36 2.23880 -0.00005 -0.00016 -0.00003 -0.00019 2.23860 A37 2.12873 -0.00001 0.00022 -0.00046 -0.00025 2.12848 A38 1.91565 0.00006 -0.00006 0.00050 0.00046 1.91611 A39 2.23880 -0.00005 -0.00016 -0.00003 -0.00020 2.23860 A40 1.96881 -0.00001 -0.00012 -0.00039 -0.00051 1.96830 A41 1.91726 0.00003 -0.00004 0.00049 0.00045 1.91772 A42 1.91576 -0.00001 -0.00004 -0.00013 -0.00017 1.91559 A43 1.87850 0.00002 0.00022 0.00021 0.00043 1.87893 A44 1.81222 -0.00005 -0.00001 -0.00020 -0.00021 1.81201 A45 1.97001 0.00001 -0.00002 -0.00003 -0.00004 1.96996 A46 1.55310 -0.00002 0.00019 -0.00068 -0.00049 1.55261 A47 1.96895 -0.00003 -0.00014 -0.00044 -0.00058 1.96837 A48 1.91573 0.00001 -0.00003 -0.00016 -0.00019 1.91554 A49 1.91727 0.00003 -0.00004 0.00050 0.00046 1.91772 A50 1.81223 -0.00005 -0.00001 -0.00021 -0.00022 1.81201 A51 1.87833 0.00005 0.00024 0.00033 0.00057 1.87890 A52 1.97006 0.00000 -0.00002 -0.00007 -0.00009 1.96997 A53 1.55314 -0.00002 0.00019 -0.00070 -0.00051 1.55262 D1 3.11799 -0.00002 -0.00014 -0.00023 -0.00037 3.11762 D2 0.95356 0.00000 0.00005 0.00004 0.00009 0.95365 D3 -1.07088 -0.00002 -0.00012 -0.00001 -0.00013 -1.07101 D4 -1.03839 -0.00002 -0.00014 0.00009 -0.00005 -1.03845 D5 3.08036 0.00000 0.00005 0.00035 0.00040 3.08076 D6 1.05592 -0.00002 -0.00011 0.00031 0.00019 1.05611 D7 1.00043 -0.00001 -0.00020 0.00000 -0.00019 1.00024 D8 -1.16400 0.00000 -0.00001 0.00027 0.00027 -1.16374 D9 3.09474 -0.00001 -0.00017 0.00022 0.00005 3.09479 D10 0.00005 0.00000 0.00000 -0.00003 -0.00004 0.00001 D11 2.11376 0.00000 -0.00005 0.00055 0.00050 2.11426 D12 -2.10127 0.00000 -0.00003 0.00010 0.00008 -2.10120 D13 -2.11367 0.00000 0.00005 -0.00066 -0.00061 -2.11428 D14 0.00004 0.00000 0.00001 -0.00008 -0.00007 -0.00003 D15 2.06819 0.00000 0.00003 -0.00052 -0.00050 2.06769 D16 2.10136 0.00000 0.00002 -0.00018 -0.00015 2.10121 D17 -2.06811 0.00000 -0.00002 0.00040 0.00038 -2.06773 D18 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D19 -0.53235 0.00000 -0.00004 0.00006 0.00002 -0.53233 D20 1.57937 -0.00003 -0.00010 0.00033 0.00023 1.57960 D21 -2.59593 -0.00002 -0.00002 -0.00004 -0.00006 -2.59599 D22 -1.00751 -0.00003 -0.00003 -0.00005 -0.00008 -1.00760 D23 2.13339 -0.00001 0.00084 -0.00012 0.00072 2.13410 D24 3.12190 -0.00002 0.00012 0.00008 0.00020 3.12210 D25 -0.02038 -0.00001 0.00099 0.00000 0.00100 -0.01938 D26 0.99927 -0.00002 -0.00005 0.00046 0.00041 0.99968 D27 -2.14302 0.00000 0.00082 0.00039 0.00121 -2.14181 D28 3.08591 -0.00003 0.00005 -0.00063 -0.00057 3.08533 D29 -1.10160 0.00001 0.00022 -0.00027 -0.00005 -1.10165 D30 1.07430 0.00004 0.00015 -0.00006 0.00009 1.07439 D31 -1.08650 -0.00003 -0.00007 -0.00035 -0.00042 -1.08692 D32 1.00918 0.00001 0.00010 0.00000 0.00010 1.00929 D33 -3.09810 0.00004 0.00003 0.00022 0.00024 -3.09786 D34 1.06264 -0.00005 -0.00008 -0.00081 -0.00089 1.06175 D35 -3.12487 0.00000 0.00009 -0.00045 -0.00036 -3.12523 D36 -0.94897 0.00003 0.00002 -0.00024 -0.00022 -0.94919 D37 -3.11806 0.00002 0.00016 0.00020 0.00036 -3.11770 D38 1.03834 0.00002 0.00015 -0.00007 0.00008 1.03841 D39 -1.00049 0.00001 0.00021 -0.00001 0.00020 -1.00029 D40 -0.95363 0.00000 -0.00004 -0.00003 -0.00007 -0.95370 D41 -3.08041 0.00000 -0.00005 -0.00030 -0.00035 -3.08076 D42 1.16394 0.00000 0.00001 -0.00024 -0.00023 1.16372 D43 1.07082 0.00002 0.00014 -0.00011 0.00003 1.07086 D44 -1.05596 0.00002 0.00013 -0.00038 -0.00025 -1.05621 D45 -3.09479 0.00001 0.00019 -0.00032 -0.00013 -3.09492 D46 -2.13338 0.00001 -0.00084 0.00010 -0.00074 -2.13412 D47 1.00750 0.00002 0.00002 0.00013 0.00016 1.00766 D48 0.02038 0.00001 -0.00100 0.00000 -0.00099 0.01939 D49 -3.12192 0.00002 -0.00014 0.00004 -0.00010 -3.12202 D50 2.14304 0.00000 -0.00084 -0.00029 -0.00114 2.14191 D51 -0.99926 0.00002 0.00002 -0.00026 -0.00024 -0.99950 D52 -3.08610 0.00004 -0.00003 0.00076 0.00072 -3.08538 D53 -1.07442 -0.00004 -0.00013 0.00013 -0.00001 -1.07443 D54 1.10153 -0.00002 -0.00021 0.00028 0.00006 1.10159 D55 1.08632 0.00004 0.00010 0.00045 0.00054 1.08686 D56 3.09800 -0.00004 -0.00001 -0.00017 -0.00019 3.09781 D57 -1.00924 -0.00002 -0.00009 -0.00003 -0.00012 -1.00935 D58 -1.06284 0.00005 0.00011 0.00088 0.00099 -1.06185 D59 0.94884 -0.00003 0.00001 0.00025 0.00026 0.94910 D60 3.12479 -0.00001 -0.00007 0.00040 0.00033 3.12512 D61 -1.57927 0.00002 0.00005 -0.00014 -0.00008 -1.57936 D62 0.53243 0.00000 0.00001 0.00008 0.00009 0.53252 D63 2.59602 0.00002 -0.00002 0.00020 0.00017 2.59619 D64 -0.03455 0.00001 0.00008 0.00003 0.00011 -0.03444 D65 0.03446 -0.00001 -0.00005 -0.00010 -0.00016 0.03431 D66 0.00002 0.00000 0.00000 -0.00005 -0.00005 -0.00002 D67 -3.14086 -0.00002 -0.00090 0.00003 -0.00087 3.14146 D68 3.14088 0.00002 0.00089 -0.00001 0.00088 -3.14142 D69 0.00000 0.00000 -0.00001 0.00007 0.00006 0.00006 D70 -3.09729 0.00004 -0.00243 -0.00005 -0.00248 -3.09977 D71 0.04902 -0.00011 -0.00260 -0.00246 -0.00506 0.04397 D72 3.09597 0.00003 0.00263 0.00074 0.00337 3.09935 D73 -0.04886 0.00009 0.00257 0.00238 0.00495 -0.04390 D74 -2.10107 0.00012 0.00161 0.00195 0.00357 -2.09750 D75 2.06430 0.00007 0.00159 0.00143 0.00302 2.06732 D76 -0.02811 0.00007 0.00151 0.00147 0.00298 -0.02514 D77 1.04563 -0.00003 0.00143 -0.00065 0.00078 1.04641 D78 -1.07219 -0.00008 0.00140 -0.00117 0.00024 -1.07195 D79 3.11859 -0.00008 0.00132 -0.00113 0.00019 3.11878 D80 2.10069 -0.00008 -0.00155 -0.00182 -0.00338 2.09731 D81 0.02770 -0.00004 -0.00145 -0.00128 -0.00272 0.02498 D82 -2.06470 -0.00003 -0.00153 -0.00125 -0.00278 -2.06748 D83 -1.04440 -0.00001 -0.00162 -0.00005 -0.00167 -1.04607 D84 -3.11739 0.00003 -0.00151 0.00050 -0.00101 -3.11841 D85 1.07339 0.00004 -0.00159 0.00053 -0.00107 1.07232 D86 0.57726 -0.00001 -0.00005 -0.00017 -0.00022 0.57704 D87 2.72698 0.00002 -0.00007 -0.00021 -0.00029 2.72669 D88 -1.56696 -0.00003 0.00004 -0.00034 -0.00030 -1.56726 D89 0.00009 0.00000 -0.00001 -0.00003 -0.00005 0.00004 D90 2.10928 -0.00006 -0.00019 -0.00075 -0.00094 2.10833 D91 -2.14499 -0.00004 0.00008 -0.00051 -0.00044 -2.14543 D92 -2.10895 0.00004 0.00015 0.00060 0.00075 -2.10820 D93 0.00024 -0.00002 -0.00003 -0.00011 -0.00015 0.00009 D94 2.02915 0.00000 0.00024 0.00012 0.00036 2.02952 D95 2.14515 0.00004 -0.00010 0.00049 0.00039 2.14553 D96 -2.02885 -0.00002 -0.00028 -0.00023 -0.00051 -2.02936 D97 0.00007 0.00000 -0.00001 0.00001 0.00000 0.00007 D98 -0.57720 0.00001 0.00003 0.00022 0.00025 -0.57694 D99 -2.72697 0.00000 0.00007 0.00024 0.00032 -2.72666 D100 1.56703 0.00003 -0.00005 0.00034 0.00028 1.56731 Item Value Threshold Converged? Maximum Force 0.000367 0.000015 NO RMS Force 0.000063 0.000010 NO Maximum Displacement 0.008142 0.000060 NO RMS Displacement 0.000846 0.000040 NO Predicted change in Energy=-1.950079D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.361548 -0.776204 -0.515792 2 6 0 -1.040552 -1.290609 0.100181 3 6 0 -1.041014 1.290427 0.100009 4 6 0 -2.361833 0.775507 -0.515887 5 1 0 -2.469995 -1.163656 -1.524477 6 1 0 -3.195536 -1.159332 0.059839 7 1 0 -2.470394 1.162779 -1.524632 8 1 0 -3.195956 1.158431 0.059687 9 1 0 -1.017231 2.371078 0.137661 10 1 0 -1.016438 -2.371243 0.138026 11 6 0 -0.885150 0.660988 1.468259 12 1 0 -0.784351 1.262789 2.353229 13 6 0 -0.884899 -0.660902 1.468338 14 1 0 -0.783925 -1.262546 2.353395 15 8 0 2.188477 0.000231 -0.041806 16 6 0 1.475797 -1.129200 -0.279093 17 8 0 1.922750 -2.198587 -0.086029 18 6 0 1.475601 1.129438 -0.279563 19 8 0 1.922212 2.198976 -0.086546 20 6 0 0.101620 -0.767649 -0.803106 21 1 0 0.007538 -1.189157 -1.797494 22 6 0 0.101452 0.767425 -0.803338 23 1 0 0.007214 1.188621 -1.797841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545660 0.000000 3 C 2.528633 2.581036 0.000000 4 C 1.551712 2.528668 1.545649 0.000000 5 H 1.085967 2.167704 3.271615 2.188449 0.000000 6 H 1.083363 2.159356 3.262651 2.184061 1.742552 7 H 2.188439 3.271633 2.167690 1.085971 2.326435 8 H 2.184085 3.262699 2.159357 1.083363 2.903220 9 H 3.484189 3.661953 1.081568 2.186533 4.167442 10 H 2.186537 1.081565 3.661949 3.484211 2.516945 11 C 2.860372 2.388413 1.514131 2.475993 3.846755 12 H 3.856984 3.414924 2.267960 3.310245 4.875002 13 C 2.475996 1.514137 2.388385 2.860376 3.423774 14 H 3.310235 2.267954 3.414895 3.856972 4.229717 15 O 4.640069 3.480382 3.480565 4.640165 5.025367 16 C 3.860810 2.549885 3.511788 4.290850 4.137807 17 O 4.534652 3.104876 4.581673 5.233323 4.736710 18 C 4.290803 3.511674 2.550165 3.860961 4.730309 19 O 5.233216 4.581489 3.104992 4.534715 5.715455 20 C 2.479883 1.547247 2.521290 2.921032 2.700075 21 H 2.725042 2.170243 3.293678 3.334118 2.492661 22 C 2.920932 2.521116 1.547514 2.480014 3.295673 23 H 3.333950 3.293461 2.170480 2.725153 3.427025 6 7 8 9 10 6 H 0.000000 7 H 2.903202 0.000000 8 H 2.317763 1.742564 0.000000 9 H 4.149080 2.516920 2.494681 0.000000 10 H 2.494657 4.167461 4.149100 4.742320 0.000000 11 C 3.261149 3.423768 2.751608 2.170793 3.313786 12 H 4.115838 4.229723 3.329724 2.488228 4.262297 13 C 2.751607 3.846749 3.261173 3.313777 2.170783 14 H 3.329703 4.874984 4.115837 4.262291 2.488199 15 O 5.508404 5.025472 5.508525 3.991201 3.990953 16 C 4.683710 4.730429 5.212802 4.317501 2.815652 17 O 5.224766 5.715599 6.123067 5.438323 2.952767 18 C 5.212790 4.137896 4.683948 2.816017 4.317337 19 O 6.122990 4.736748 5.224917 2.953000 5.438106 20 C 3.430646 3.295817 3.915125 3.462437 2.169630 21 H 3.702737 3.427273 4.384366 4.179742 2.488391 22 C 3.915048 2.700178 3.430831 2.169939 3.462236 23 H 4.384229 2.492760 3.702921 2.488747 4.179482 11 12 13 14 15 11 C 0.000000 12 H 1.074941 0.000000 13 C 1.321890 2.119842 0.000000 14 H 2.119834 2.525335 1.074940 0.000000 15 O 3.487704 4.020939 3.487589 4.020792 0.000000 16 C 3.439780 4.214143 2.974173 3.471904 1.356404 17 O 4.298521 5.025882 3.558570 3.762054 2.215258 18 C 2.974470 3.472284 3.439831 4.214203 1.356403 19 O 3.558667 3.762238 4.298423 5.025796 2.215260 20 C 2.858989 3.856173 2.478724 3.315511 2.350359 21 H 3.858117 4.885451 3.426536 4.226307 3.041969 22 C 2.478884 3.315713 2.858937 3.856117 2.350359 23 H 3.426678 4.226519 3.858047 4.885374 3.042012 16 17 18 19 20 16 C 0.000000 17 O 1.175002 0.000000 18 C 2.258638 3.363503 0.000000 19 O 3.363498 4.397563 1.175001 0.000000 20 C 1.514487 2.424520 2.400179 3.553713 0.000000 21 H 2.113036 2.759728 3.136113 4.251207 1.084125 22 C 2.400175 3.553714 1.514489 2.424520 1.535073 23 H 3.136180 4.251207 2.113015 2.759813 2.196680 21 22 23 21 H 0.000000 22 C 2.196674 0.000000 23 H 2.377778 1.084124 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 -2.347033 -0.775945 -0.581447 2 6 0 -1.054519 -1.290522 0.092113 3 6 0 -1.054786 1.290513 0.092223 4 6 0 -2.347201 0.775767 -0.581372 5 1 0 -2.410928 -1.163273 -1.593978 6 1 0 -3.205619 -1.159073 -0.043192 7 1 0 -2.411150 1.163162 -1.593878 8 1 0 -3.205863 1.158690 -0.043091 9 1 0 -1.032607 2.371158 0.131014 10 1 0 -1.032175 -2.371162 0.130857 11 6 0 -0.959448 0.660907 1.465940 12 1 0 -0.897723 1.262599 2.354565 13 6 0 -0.959297 -0.660983 1.465876 14 1 0 -0.897489 -1.262735 2.354454 15 8 0 2.177724 0.000083 0.092790 16 6 0 1.476118 -1.129266 -0.175822 17 8 0 1.914045 -2.198710 0.036637 18 6 0 1.476106 1.129372 -0.176035 19 8 0 1.913851 2.198853 0.036611 20 6 0 0.126408 -0.767548 -0.759873 21 1 0 0.076232 -1.188936 -1.757492 22 6 0 0.126363 0.767525 -0.759933 23 1 0 0.076096 1.188842 -1.757575 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3149897 0.9042103 0.6748534 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 837.9078075785 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.04D-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 -0.000009 -0.000170 -0.000002 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RHF) = -609.114281519 A.U. after 11 cycles NFock= 11 Conv=0.86D-09 -V/T= 2.0012 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 -0.000062716 -0.000002948 0.000003069 2 6 0.000004576 -0.000087524 0.000055139 3 6 0.000097090 0.000048797 -0.000006400 4 6 -0.000049073 -0.000002530 -0.000010589 5 1 0.000024866 0.000003210 0.000040438 6 1 0.000019154 0.000000191 -0.000008213 7 1 0.000022917 -0.000002408 0.000044198 8 1 0.000019551 -0.000002323 -0.000007415 9 1 0.000037061 -0.000011534 0.000002792 10 1 0.000024051 0.000005475 0.000011676 11 6 0.000018506 0.000070096 0.000003135 12 1 -0.000027730 0.000026964 -0.000008167 13 6 0.000004760 -0.000073874 0.000016343 14 1 -0.000025048 -0.000027633 -0.000007545 15 8 -0.000248158 -0.000000560 -0.000066666 16 6 0.000111199 0.000059904 0.000043756 17 8 -0.000037201 -0.000065043 -0.000010644 18 6 0.000063834 -0.000056651 0.000134921 19 8 -0.000021735 0.000066076 -0.000043324 20 6 0.000006966 0.000070623 -0.000098044 21 1 0.000044881 -0.000000166 -0.000014385 22 6 -0.000060220 -0.000019202 -0.000060919 23 1 0.000032470 0.000001058 -0.000013157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000248158 RMS 0.000053648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000106518 RMS 0.000025346 Search for a local minimum. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 DE= -2.19D-06 DEPred=-1.95D-06 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.32D-02 DXNew= 2.7369D+00 3.9667D-02 Trust test= 1.12D+00 RLast= 1.32D-02 DXMaxT set to 1.63D+00 ITU= 1 1 0 1 1 1 1 1 1 -1 0 0 1 0 1 1 1 0 Eigenvalues --- 0.00719 0.00834 0.00849 0.01454 0.01969 Eigenvalues --- 0.02039 0.02152 0.02462 0.02490 0.03147 Eigenvalues --- 0.03234 0.03783 0.04206 0.04356 0.04779 Eigenvalues --- 0.04841 0.04985 0.05190 0.05392 0.05443 Eigenvalues --- 0.05560 0.05931 0.05997 0.06366 0.06510 Eigenvalues --- 0.07656 0.07836 0.08668 0.08852 0.09126 Eigenvalues --- 0.09762 0.10125 0.14559 0.16000 0.16152 Eigenvalues --- 0.17258 0.17761 0.23449 0.23984 0.24455 Eigenvalues --- 0.25002 0.27325 0.28730 0.29934 0.30367 Eigenvalues --- 0.30951 0.31067 0.31524 0.31773 0.33423 Eigenvalues --- 0.33507 0.33614 0.33626 0.33638 0.33883 Eigenvalues --- 0.37532 0.38548 0.39651 0.42841 0.43083 Eigenvalues --- 0.61973 0.95132 1.10212 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-2.54646401D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99993 0.07961 -0.04321 -0.09421 0.05787 Iteration 1 RMS(Cart)= 0.00031793 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92088 0.00000 0.00003 0.00000 0.00003 2.92090 R2 2.93231 0.00002 -0.00001 0.00010 0.00009 2.93240 R3 2.05218 -0.00003 -0.00003 -0.00004 -0.00007 2.05211 R4 2.04726 -0.00002 -0.00005 -0.00001 -0.00005 2.04721 R5 2.04386 0.00000 -0.00003 0.00001 -0.00002 2.04384 R6 2.86130 0.00000 0.00002 -0.00001 0.00000 2.86131 R7 2.92387 0.00004 0.00011 0.00043 0.00054 2.92442 R8 2.92085 0.00002 0.00004 0.00004 0.00007 2.92093 R9 2.04387 -0.00001 -0.00004 0.00000 -0.00003 2.04384 R10 2.86129 0.00000 0.00002 0.00001 0.00003 2.86132 R11 2.92438 -0.00005 -0.00001 -0.00052 -0.00053 2.92384 R12 2.05219 -0.00003 -0.00003 -0.00006 -0.00008 2.05210 R13 2.04726 -0.00002 -0.00005 -0.00001 -0.00005 2.04721 R14 4.71045 0.00002 0.00013 0.00108 0.00121 4.71165 R15 4.71063 -0.00001 0.00009 0.00068 0.00077 4.71141 R16 2.03134 0.00001 -0.00001 0.00002 0.00001 2.03135 R17 2.49801 0.00010 -0.00011 0.00018 0.00007 2.49808 R18 2.03134 0.00001 -0.00001 0.00002 0.00001 2.03135 R19 2.56323 -0.00008 -0.00011 -0.00018 -0.00030 2.56294 R20 2.56323 -0.00007 -0.00011 -0.00018 -0.00029 2.56294 R21 2.22043 0.00004 0.00002 0.00001 0.00003 2.22046 R22 2.86197 -0.00004 -0.00002 -0.00005 -0.00007 2.86189 R23 2.22043 0.00004 0.00002 0.00001 0.00003 2.22046 R24 2.86197 -0.00005 -0.00002 -0.00007 -0.00009 2.86188 R25 2.04870 0.00000 -0.00002 -0.00001 -0.00004 2.04866 R26 2.90087 0.00000 -0.00003 -0.00004 -0.00007 2.90080 R27 2.04870 0.00000 -0.00002 -0.00001 -0.00004 2.04866 A1 1.91027 0.00001 -0.00006 0.00004 -0.00002 1.91025 A2 1.91428 -0.00001 0.00005 -0.00013 -0.00009 1.91419 A3 1.90549 -0.00001 0.00000 -0.00003 -0.00003 1.90545 A4 1.93554 -0.00001 0.00004 0.00004 0.00008 1.93562 A5 1.93215 0.00001 -0.00003 0.00010 0.00007 1.93221 A6 1.86552 0.00001 0.00001 -0.00002 -0.00001 1.86551 A7 1.94499 0.00002 -0.00005 0.00023 0.00018 1.94517 A8 1.88551 -0.00001 -0.00001 -0.00018 -0.00019 1.88532 A9 1.86059 -0.00002 -0.00003 -0.00002 -0.00005 1.86054 A10 1.96234 -0.00001 -0.00012 0.00005 -0.00008 1.96227 A11 1.91949 0.00001 0.00005 0.00004 0.00009 1.91959 A12 1.88711 0.00001 0.00017 -0.00013 0.00004 1.88715 A13 1.94499 0.00002 -0.00005 0.00022 0.00017 1.94516 A14 1.88552 -0.00002 -0.00001 -0.00021 -0.00022 1.88530 A15 1.86051 -0.00001 -0.00001 0.00012 0.00011 1.86062 A16 1.96236 -0.00001 -0.00013 0.00002 -0.00011 1.96225 A17 1.91959 -0.00001 0.00003 -0.00016 -0.00012 1.91947 A18 1.88705 0.00002 0.00018 0.00001 0.00019 1.88724 A19 1.91024 0.00001 -0.00005 0.00008 0.00004 1.91027 A20 1.93552 0.00000 0.00004 0.00007 0.00011 1.93563 A21 1.93218 0.00000 -0.00004 0.00004 0.00000 1.93218 A22 1.91427 -0.00001 0.00005 -0.00011 -0.00006 1.91421 A23 1.90550 0.00000 -0.00001 -0.00005 -0.00006 1.90544 A24 1.86553 0.00000 0.00001 -0.00005 -0.00004 1.86549 A25 1.57692 0.00002 0.00000 0.00002 0.00001 1.57694 A26 1.57694 0.00002 -0.00001 -0.00004 -0.00005 1.57690 A27 2.11867 -0.00003 0.00002 -0.00023 -0.00020 2.11847 A28 1.99960 0.00000 -0.00003 0.00008 0.00005 1.99965 A29 2.16491 0.00003 0.00001 0.00014 0.00015 2.16507 A30 1.99963 -0.00001 -0.00004 0.00002 -0.00002 1.99961 A31 2.11865 -0.00002 0.00003 -0.00019 -0.00017 2.11849 A32 2.16490 0.00004 0.00001 0.00018 0.00019 2.16509 A33 1.96751 0.00011 0.00013 0.00018 0.00032 1.96783 A34 2.12847 0.00010 0.00015 0.00017 0.00033 2.12880 A35 1.91611 -0.00006 -0.00006 -0.00009 -0.00015 1.91596 A36 2.23860 -0.00004 -0.00009 -0.00009 -0.00018 2.23842 A37 2.12848 0.00010 0.00015 0.00016 0.00032 2.12879 A38 1.91611 -0.00006 -0.00006 -0.00008 -0.00014 1.91596 A39 2.23860 -0.00003 -0.00009 -0.00008 -0.00017 2.23843 A40 1.96830 -0.00004 -0.00004 -0.00045 -0.00050 1.96781 A41 1.91772 0.00002 0.00015 0.00014 0.00029 1.91800 A42 1.91559 0.00001 -0.00006 0.00006 0.00000 1.91559 A43 1.87893 0.00001 0.00003 0.00009 0.00012 1.87905 A44 1.81201 0.00001 0.00001 0.00000 0.00001 1.81202 A45 1.96996 -0.00001 -0.00010 0.00015 0.00005 1.97002 A46 1.55261 -0.00003 -0.00003 -0.00039 -0.00042 1.55219 A47 1.96837 -0.00005 -0.00009 -0.00046 -0.00055 1.96782 A48 1.91554 0.00002 -0.00004 0.00013 0.00009 1.91563 A49 1.91772 0.00002 0.00014 0.00013 0.00027 1.91800 A50 1.81201 0.00001 0.00001 0.00001 0.00001 1.81203 A51 1.87890 0.00001 0.00008 -0.00001 0.00007 1.87897 A52 1.96997 -0.00001 -0.00011 0.00018 0.00007 1.97005 A53 1.55262 -0.00003 -0.00004 -0.00038 -0.00042 1.55221 D1 3.11762 0.00001 -0.00010 0.00013 0.00003 3.11765 D2 0.95365 0.00001 0.00009 0.00004 0.00014 0.95378 D3 -1.07101 0.00002 -0.00008 0.00030 0.00022 -1.07079 D4 -1.03845 0.00000 -0.00006 0.00012 0.00006 -1.03839 D5 3.08076 0.00000 0.00014 0.00003 0.00017 3.08093 D6 1.05611 0.00000 -0.00004 0.00029 0.00024 1.05635 D7 1.00024 -0.00001 -0.00002 0.00000 -0.00002 1.00022 D8 -1.16374 0.00000 0.00017 -0.00009 0.00009 -1.16365 D9 3.09479 0.00000 0.00000 0.00017 0.00017 3.09496 D10 0.00001 0.00001 -0.00001 0.00003 0.00002 0.00003 D11 2.11426 0.00000 0.00005 -0.00001 0.00004 2.11431 D12 -2.10120 0.00000 0.00006 0.00000 0.00006 -2.10113 D13 -2.11428 0.00002 -0.00005 0.00014 0.00009 -2.11419 D14 -0.00003 0.00001 0.00001 0.00011 0.00012 0.00008 D15 2.06769 0.00001 0.00002 0.00012 0.00014 2.06783 D16 2.10121 0.00001 -0.00007 0.00007 0.00001 2.10121 D17 -2.06773 0.00000 -0.00001 0.00004 0.00003 -2.06770 D18 0.00000 0.00000 0.00000 0.00005 0.00005 0.00005 D19 -0.53233 -0.00002 -0.00008 -0.00015 -0.00023 -0.53256 D20 1.57960 -0.00002 -0.00010 -0.00016 -0.00026 1.57934 D21 -2.59599 0.00000 -0.00011 -0.00002 -0.00013 -2.59612 D22 -1.00760 -0.00001 -0.00010 -0.00011 -0.00021 -1.00781 D23 2.13410 -0.00001 0.00016 -0.00046 -0.00029 2.13381 D24 3.12210 -0.00002 0.00005 -0.00031 -0.00026 3.12184 D25 -0.01938 -0.00002 0.00031 -0.00066 -0.00034 -0.01972 D26 0.99968 -0.00003 -0.00006 -0.00030 -0.00036 0.99932 D27 -2.14181 -0.00003 0.00021 -0.00065 -0.00044 -2.14224 D28 3.08533 -0.00002 0.00006 -0.00041 -0.00034 3.08499 D29 -1.10165 -0.00002 0.00018 -0.00050 -0.00032 -1.10197 D30 1.07439 -0.00001 0.00012 -0.00018 -0.00006 1.07434 D31 -1.08692 0.00000 0.00002 -0.00011 -0.00010 -1.08702 D32 1.00929 0.00000 0.00013 -0.00021 -0.00008 1.00921 D33 -3.09786 0.00001 0.00007 0.00012 0.00019 -3.09767 D34 1.06175 0.00000 0.00001 -0.00012 -0.00011 1.06164 D35 -3.12523 0.00000 0.00012 -0.00021 -0.00009 -3.12532 D36 -0.94919 0.00001 0.00006 0.00011 0.00017 -0.94902 D37 -3.11770 -0.00001 0.00013 -0.00003 0.00009 -3.11761 D38 1.03841 0.00000 0.00007 -0.00010 -0.00003 1.03838 D39 -1.00029 0.00000 0.00004 0.00004 0.00008 -1.00021 D40 -0.95370 -0.00002 -0.00008 -0.00001 -0.00009 -0.95379 D41 -3.08076 -0.00001 -0.00013 -0.00008 -0.00022 -3.08098 D42 1.16372 -0.00001 -0.00017 0.00006 -0.00010 1.16361 D43 1.07086 0.00000 0.00012 -0.00005 0.00007 1.07093 D44 -1.05621 0.00000 0.00006 -0.00012 -0.00005 -1.05627 D45 -3.09492 0.00001 0.00003 0.00003 0.00006 -3.09486 D46 -2.13412 0.00001 -0.00016 0.00050 0.00034 -2.13378 D47 1.00766 0.00001 0.00009 -0.00004 0.00006 1.00771 D48 0.01939 0.00002 -0.00032 0.00064 0.00033 0.01972 D49 -3.12202 0.00002 -0.00006 0.00010 0.00004 -3.12197 D50 2.14191 0.00002 -0.00023 0.00046 0.00023 2.14214 D51 -0.99950 0.00002 0.00002 -0.00008 -0.00006 -0.99955 D52 -3.08538 0.00001 -0.00001 0.00031 0.00029 -3.08509 D53 -1.07443 0.00001 -0.00009 0.00013 0.00004 -1.07439 D54 1.10159 0.00002 -0.00016 0.00054 0.00038 1.10197 D55 1.08686 0.00000 0.00003 0.00005 0.00009 1.08695 D56 3.09781 -0.00001 -0.00004 -0.00013 -0.00017 3.09764 D57 -1.00935 0.00000 -0.00011 0.00028 0.00017 -1.00918 D58 -1.06185 0.00000 0.00005 0.00013 0.00018 -1.06167 D59 0.94910 -0.00001 -0.00002 -0.00006 -0.00007 0.94902 D60 3.12512 0.00000 -0.00009 0.00036 0.00027 3.12538 D61 -1.57936 0.00000 0.00003 -0.00024 -0.00020 -1.57956 D62 0.53252 0.00000 0.00003 -0.00016 -0.00012 0.53239 D63 2.59619 -0.00001 0.00005 -0.00030 -0.00025 2.59594 D64 -0.03444 0.00000 0.00017 -0.00002 0.00015 -0.03429 D65 0.03431 0.00000 -0.00013 0.00020 0.00007 0.03438 D66 -0.00002 0.00000 0.00000 0.00007 0.00007 0.00005 D67 3.14146 -0.00001 -0.00028 0.00043 0.00016 -3.14157 D68 -3.14142 0.00000 0.00026 -0.00049 -0.00022 3.14154 D69 0.00006 -0.00001 -0.00001 -0.00013 -0.00014 -0.00008 D70 -3.09977 0.00001 -0.00067 -0.00045 -0.00112 -3.10089 D71 0.04397 -0.00001 -0.00057 -0.00052 -0.00109 0.04288 D72 3.09935 0.00002 0.00109 0.00008 0.00118 3.10052 D73 -0.04390 0.00000 0.00052 0.00055 0.00107 -0.04283 D74 -2.09750 0.00002 0.00047 0.00043 0.00090 -2.09660 D75 2.06732 0.00001 0.00028 0.00049 0.00077 2.06809 D76 -0.02514 0.00001 0.00038 0.00027 0.00065 -0.02449 D77 1.04641 0.00000 0.00057 0.00035 0.00093 1.04734 D78 -1.07195 0.00000 0.00039 0.00041 0.00080 -1.07115 D79 3.11878 0.00000 0.00048 0.00019 0.00068 3.11946 D80 2.09731 0.00000 -0.00035 -0.00042 -0.00076 2.09655 D81 0.02498 0.00000 -0.00025 -0.00034 -0.00060 0.02438 D82 -2.06748 0.00001 -0.00017 -0.00055 -0.00072 -2.06820 D83 -1.04607 -0.00002 -0.00096 0.00008 -0.00088 -1.04695 D84 -3.11841 -0.00002 -0.00087 0.00016 -0.00071 -3.11912 D85 1.07232 -0.00001 -0.00078 -0.00005 -0.00083 1.07149 D86 0.57704 0.00001 -0.00013 0.00013 0.00001 0.57705 D87 2.72669 -0.00003 -0.00007 -0.00028 -0.00035 2.72634 D88 -1.56726 -0.00001 -0.00009 -0.00015 -0.00024 -1.56750 D89 0.00004 0.00000 -0.00002 0.00001 -0.00002 0.00002 D90 2.10833 -0.00005 -0.00015 -0.00046 -0.00061 2.10772 D91 -2.14543 -0.00003 -0.00010 -0.00038 -0.00048 -2.14591 D92 -2.10820 0.00004 0.00005 0.00051 0.00056 -2.10764 D93 0.00009 -0.00001 -0.00007 0.00004 -0.00003 0.00006 D94 2.02952 0.00001 -0.00002 0.00012 0.00010 2.02961 D95 2.14553 0.00003 0.00006 0.00033 0.00039 2.14592 D96 -2.02936 -0.00002 -0.00007 -0.00014 -0.00020 -2.02956 D97 0.00007 0.00000 -0.00002 -0.00006 -0.00008 -0.00001 D98 -0.57694 -0.00002 0.00010 -0.00027 -0.00018 -0.57712 D99 -2.72666 0.00003 0.00007 0.00022 0.00028 -2.72637 D100 1.56731 0.00002 0.00007 0.00012 0.00019 1.56750 Item Value Threshold Converged? Maximum Force 0.000107 0.000015 NO RMS Force 0.000025 0.000010 NO Maximum Displacement 0.002277 0.000060 NO RMS Displacement 0.000318 0.000040 NO Predicted change in Energy=-3.690002D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.361616 -0.776276 -0.515615 2 6 0 -1.040526 -1.290766 0.100122 3 6 0 -1.040683 1.290356 0.099744 4 6 0 -2.361721 0.775482 -0.515817 5 1 0 -2.470242 -1.163854 -1.524193 6 1 0 -3.195476 -1.159325 0.060202 7 1 0 -2.470484 1.162796 -1.524477 8 1 0 -3.195616 1.158533 0.059947 9 1 0 -1.016669 2.370983 0.137462 10 1 0 -1.016315 -2.371383 0.138102 11 6 0 -0.884912 0.660950 1.468035 12 1 0 -0.784284 1.262958 2.352888 13 6 0 -0.884866 -0.660978 1.468243 14 1 0 -0.784131 -1.262721 2.353264 15 8 0 2.187628 0.000336 -0.040601 16 6 0 1.475622 -1.129108 -0.278948 17 8 0 1.922587 -2.198604 -0.086424 18 6 0 1.475282 1.129507 -0.279228 19 8 0 1.921800 2.199175 -0.086621 20 6 0 0.101680 -0.767589 -0.803489 21 1 0 0.007862 -1.189080 -1.797886 22 6 0 0.101431 0.767446 -0.803617 23 1 0 0.007490 1.188768 -1.798074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545675 0.000000 3 C 2.528735 2.581123 0.000000 4 C 1.551759 2.528700 1.545688 0.000000 5 H 1.085931 2.167624 3.271690 2.188520 0.000000 6 H 1.083335 2.159324 3.262764 2.184130 1.742496 7 H 2.188528 3.271708 2.167648 1.085926 2.326650 8 H 2.184105 3.262683 2.159328 1.083335 2.903299 9 H 3.484341 3.662017 1.081551 2.186677 4.167618 10 H 2.186674 1.081555 3.662021 3.484320 2.516993 11 C 2.860269 2.388430 1.514146 2.475834 3.846636 12 H 3.856781 3.414985 2.267851 3.309895 4.874795 13 C 2.475838 1.514139 2.388466 2.860247 3.423591 14 H 3.309917 2.267856 3.415021 3.856772 4.229352 15 O 4.639437 3.479615 3.479345 4.639316 5.025150 16 C 3.860685 2.549672 3.511268 4.290544 4.137836 17 O 4.534491 3.104675 4.581318 5.233055 4.736542 18 C 4.290649 3.511541 2.549426 3.860556 4.730391 19 O 5.233067 4.581478 3.104350 4.534276 5.715471 20 C 2.480075 1.547534 2.521103 2.920988 2.700227 21 H 2.725628 2.170689 3.293638 3.334386 2.493300 22 C 2.921065 2.521319 1.547230 2.479921 3.295853 23 H 3.334481 3.293870 2.170415 2.725463 3.427682 6 7 8 9 10 6 H 0.000000 7 H 2.903285 0.000000 8 H 2.317858 1.742479 0.000000 9 H 4.149245 2.517009 2.494765 0.000000 10 H 2.494773 4.167637 4.149189 4.742366 0.000000 11 C 3.260997 3.423598 2.751301 2.170714 3.313764 12 H 4.115545 4.229334 3.329115 2.487938 4.262341 13 C 2.751335 3.846649 3.260902 3.313779 2.170723 14 H 3.329175 4.874812 4.115463 4.262353 2.487968 15 O 5.507520 5.025058 5.507345 3.989886 3.990267 16 C 4.683491 4.730319 5.212352 4.316891 2.815480 17 O 5.224573 5.715425 6.122728 5.437874 2.952526 18 C 5.212479 4.137731 4.683286 2.815086 4.317227 19 O 6.122711 4.736420 5.224210 2.952005 5.438108 20 C 3.430839 3.295791 3.915052 3.462185 2.169945 21 H 3.703343 3.427575 4.384644 4.179627 2.488941 22 C 3.915127 2.700127 3.430629 2.169587 3.462432 23 H 4.384715 2.493168 3.703113 2.488540 4.179908 11 12 13 14 15 11 C 0.000000 12 H 1.074944 0.000000 13 C 1.321927 2.119963 0.000000 14 H 2.119975 2.525679 1.074944 0.000000 15 O 3.486100 4.019362 3.486282 4.019608 0.000000 16 C 3.439241 4.213753 2.973840 3.471725 1.356247 17 O 4.298307 5.025914 3.558522 3.762217 2.215329 18 C 2.973716 3.471524 3.439446 4.213990 1.356248 19 O 3.558191 3.761728 4.298308 5.025915 2.215327 20 C 2.859005 3.856264 2.478993 3.315857 2.350081 21 H 3.858225 4.885582 3.426872 4.226668 3.042061 22 C 2.478834 3.315652 2.859112 3.856384 2.350078 23 H 3.426725 4.226452 3.858327 4.885700 3.042052 16 17 18 19 20 16 C 0.000000 17 O 1.175017 0.000000 18 C 2.258616 3.363567 0.000000 19 O 3.363560 4.397779 1.175017 0.000000 20 C 1.514449 2.424394 2.400126 3.553649 0.000000 21 H 2.113075 2.759422 3.136159 4.251101 1.084104 22 C 2.400124 3.553650 1.514443 2.424392 1.535035 23 H 3.136193 4.251074 2.113011 2.759452 2.196681 21 22 23 21 H 0.000000 22 C 2.196661 0.000000 23 H 2.377849 1.084104 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 -2.347141 -0.775798 -0.581085 2 6 0 -1.054522 -1.290578 0.092153 3 6 0 -1.054206 1.290544 0.092004 4 6 0 -2.346962 0.775961 -0.581150 5 1 0 -2.411341 -1.163271 -1.593501 6 1 0 -3.205604 -1.158743 -0.042561 7 1 0 -2.411158 1.163378 -1.593584 8 1 0 -3.205322 1.159115 -0.042610 9 1 0 -1.031684 2.371164 0.130841 10 1 0 -1.032198 -2.371202 0.131063 11 6 0 -0.958918 0.660996 1.465768 12 1 0 -0.897226 1.262912 2.354247 13 6 0 -0.959116 -0.660932 1.465856 14 1 0 -0.897537 -1.262767 2.354398 15 8 0 2.176925 -0.000048 0.093762 16 6 0 1.475899 -1.129344 -0.175793 17 8 0 1.913769 -2.198937 0.036118 18 6 0 1.475972 1.129272 -0.175882 19 8 0 1.913770 2.198842 0.036288 20 6 0 0.126440 -0.767532 -0.760264 21 1 0 0.076404 -1.188923 -1.757865 22 6 0 0.126468 0.767503 -0.760263 23 1 0 0.076462 1.188925 -1.757852 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3149315 0.9044284 0.6749542 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 837.9424397167 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.04D-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 -0.000020 0.000040 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RHF) = -609.114281867 A.U. after 11 cycles NFock= 11 Conv=0.44D-09 -V/T= 2.0012 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 -0.000022694 0.000002759 -0.000003372 2 6 0.000046021 0.000015365 -0.000026746 3 6 -0.000048769 0.000041043 0.000048672 4 6 -0.000034436 -0.000000116 0.000008473 5 1 0.000014312 0.000008321 0.000010490 6 1 -0.000001722 0.000004047 0.000002276 7 1 0.000017248 -0.000008779 0.000006382 8 1 -0.000000325 -0.000001759 0.000002615 9 1 0.000008123 0.000002645 0.000000039 10 1 0.000023799 0.000003716 -0.000011748 11 6 0.000018753 0.000039866 0.000012394 12 1 -0.000019828 0.000007074 0.000002337 13 6 0.000034679 -0.000035066 -0.000003874 14 1 -0.000023259 -0.000006119 0.000002651 15 8 0.000031259 0.000001655 0.000014057 16 6 -0.000013100 -0.000003306 -0.000037909 17 8 0.000006242 -0.000016472 0.000020903 18 6 -0.000024610 -0.000007275 0.000036922 19 8 0.000013999 0.000018840 -0.000007283 20 6 -0.000078106 -0.000000007 0.000021550 21 1 0.000018431 -0.000018439 -0.000009727 22 6 0.000020297 -0.000056272 -0.000069702 23 1 0.000013684 0.000008280 -0.000019402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078106 RMS 0.000024398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057436 RMS 0.000009889 Search for a local minimum. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 DE= -3.48D-07 DEPred=-3.69D-07 R= 9.44D-01 Trust test= 9.44D-01 RLast= 4.56D-03 DXMaxT set to 1.63D+00 ITU= 0 1 1 0 1 1 1 1 1 1 -1 0 0 1 0 1 1 1 0 Eigenvalues --- 0.00658 0.00808 0.00847 0.01455 0.01780 Eigenvalues --- 0.02063 0.02152 0.02463 0.02576 0.03247 Eigenvalues --- 0.03310 0.03849 0.04206 0.04306 0.04758 Eigenvalues --- 0.04839 0.04984 0.05179 0.05301 0.05464 Eigenvalues --- 0.05619 0.05936 0.06057 0.06329 0.06553 Eigenvalues --- 0.07147 0.08189 0.08699 0.08812 0.09170 Eigenvalues --- 0.09684 0.10384 0.14735 0.16000 0.16081 Eigenvalues --- 0.17434 0.17828 0.23501 0.24243 0.24900 Eigenvalues --- 0.25048 0.27659 0.28731 0.29940 0.30357 Eigenvalues --- 0.30951 0.31096 0.31531 0.31844 0.33427 Eigenvalues --- 0.33503 0.33614 0.33627 0.33638 0.34123 Eigenvalues --- 0.38473 0.39562 0.39726 0.43062 0.43341 Eigenvalues --- 0.61585 0.95132 1.10300 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-5.61436237D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98766 0.07380 -0.07730 0.01120 0.00464 Iteration 1 RMS(Cart)= 0.00021881 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92090 0.00002 0.00000 0.00008 0.00008 2.92098 R2 2.93240 0.00000 -0.00002 0.00003 0.00001 2.93241 R3 2.05211 -0.00001 0.00000 -0.00005 -0.00005 2.05206 R4 2.04721 0.00000 0.00000 -0.00002 -0.00002 2.04718 R5 2.04384 0.00000 -0.00001 -0.00002 -0.00003 2.04382 R6 2.86131 0.00001 0.00000 0.00005 0.00005 2.86136 R7 2.92442 -0.00004 0.00001 -0.00064 -0.00063 2.92379 R8 2.92093 0.00000 0.00000 0.00002 0.00002 2.92095 R9 2.04384 0.00000 -0.00001 -0.00001 -0.00001 2.04382 R10 2.86132 0.00000 0.00000 0.00002 0.00002 2.86134 R11 2.92384 0.00006 0.00003 0.00065 0.00068 2.92452 R12 2.05210 -0.00001 0.00000 -0.00003 -0.00003 2.05207 R13 2.04721 0.00000 0.00000 -0.00002 -0.00002 2.04718 R14 4.71165 -0.00001 0.00003 0.00033 0.00035 4.71201 R15 4.71141 0.00001 0.00004 0.00087 0.00091 4.71231 R16 2.03135 0.00000 -0.00001 0.00001 0.00001 2.03136 R17 2.49808 0.00004 -0.00004 0.00011 0.00007 2.49815 R18 2.03135 0.00000 -0.00001 0.00001 0.00000 2.03135 R19 2.56294 0.00002 -0.00004 -0.00004 -0.00008 2.56286 R20 2.56294 0.00002 -0.00004 -0.00005 -0.00008 2.56285 R21 2.22046 0.00002 0.00000 0.00003 0.00002 2.22048 R22 2.86189 0.00001 -0.00001 0.00000 -0.00001 2.86189 R23 2.22046 0.00002 0.00000 0.00003 0.00002 2.22048 R24 2.86188 0.00002 -0.00001 0.00002 0.00001 2.86190 R25 2.04866 0.00001 -0.00001 0.00002 0.00001 2.04867 R26 2.90080 0.00000 -0.00002 -0.00004 -0.00005 2.90074 R27 2.04866 0.00001 -0.00001 0.00002 0.00001 2.04867 A1 1.91025 0.00000 -0.00001 0.00003 0.00003 1.91027 A2 1.91419 -0.00001 0.00000 -0.00004 -0.00003 1.91415 A3 1.90545 0.00001 0.00001 -0.00001 0.00001 1.90546 A4 1.93562 0.00000 0.00000 0.00002 0.00001 1.93563 A5 1.93221 0.00000 0.00000 -0.00003 -0.00003 1.93219 A6 1.86551 0.00000 -0.00001 0.00002 0.00001 1.86552 A7 1.94517 0.00001 0.00000 0.00010 0.00010 1.94527 A8 1.88532 -0.00001 0.00001 -0.00015 -0.00014 1.88518 A9 1.86054 0.00001 0.00001 0.00013 0.00014 1.86067 A10 1.96227 0.00000 -0.00002 -0.00004 -0.00005 1.96221 A11 1.91959 -0.00002 0.00000 -0.00022 -0.00022 1.91937 A12 1.88715 0.00001 0.00000 0.00019 0.00019 1.88733 A13 1.94516 0.00001 0.00000 0.00011 0.00011 1.94528 A14 1.88530 0.00000 0.00001 -0.00011 -0.00009 1.88521 A15 1.86062 -0.00001 0.00001 -0.00006 -0.00006 1.86056 A16 1.96225 0.00000 -0.00001 0.00000 -0.00001 1.96224 A17 1.91947 0.00001 0.00000 0.00005 0.00005 1.91952 A18 1.88724 0.00000 -0.00001 -0.00001 -0.00001 1.88723 A19 1.91027 0.00001 -0.00001 -0.00003 -0.00004 1.91024 A20 1.93563 -0.00001 0.00000 -0.00002 -0.00003 1.93561 A21 1.93218 0.00001 0.00000 0.00005 0.00005 1.93223 A22 1.91421 0.00000 0.00000 -0.00008 -0.00007 1.91413 A23 1.90544 -0.00001 0.00001 0.00002 0.00003 1.90547 A24 1.86549 0.00001 -0.00001 0.00006 0.00006 1.86555 A25 1.57694 0.00001 0.00000 0.00000 0.00001 1.57695 A26 1.57690 0.00001 0.00001 0.00008 0.00009 1.57698 A27 2.11847 0.00000 -0.00001 -0.00005 -0.00005 2.11841 A28 1.99965 -0.00001 0.00000 -0.00006 -0.00006 1.99959 A29 2.16507 0.00001 0.00001 0.00011 0.00011 2.16518 A30 1.99961 0.00000 0.00000 0.00003 0.00003 1.99964 A31 2.11849 -0.00001 -0.00001 -0.00009 -0.00010 2.11839 A32 2.16509 0.00000 0.00001 0.00006 0.00007 2.16515 A33 1.96783 -0.00001 -0.00003 0.00009 0.00006 1.96789 A34 2.12880 -0.00001 -0.00003 0.00011 0.00008 2.12888 A35 1.91596 0.00000 0.00003 -0.00006 -0.00002 1.91594 A36 2.23842 0.00000 0.00000 -0.00006 -0.00006 2.23836 A37 2.12879 0.00000 -0.00003 0.00012 0.00009 2.12889 A38 1.91596 0.00000 0.00003 -0.00006 -0.00002 1.91594 A39 2.23843 0.00000 0.00000 -0.00007 -0.00007 2.23836 A40 1.96781 -0.00001 -0.00001 -0.00027 -0.00028 1.96752 A41 1.91800 0.00001 0.00001 0.00017 0.00018 1.91818 A42 1.91559 0.00000 -0.00001 0.00006 0.00006 1.91564 A43 1.87905 0.00000 0.00002 -0.00010 -0.00008 1.87898 A44 1.81202 0.00000 -0.00001 0.00002 0.00001 1.81203 A45 1.97002 0.00000 0.00000 0.00010 0.00010 1.97012 A46 1.55219 -0.00001 0.00000 -0.00028 -0.00028 1.55190 A47 1.96782 -0.00001 -0.00003 -0.00027 -0.00030 1.96752 A48 1.91563 0.00000 -0.00001 -0.00003 -0.00004 1.91559 A49 1.91800 0.00000 0.00001 0.00018 0.00019 1.91818 A50 1.81203 0.00000 -0.00002 0.00001 -0.00001 1.81202 A51 1.87897 0.00001 0.00004 0.00005 0.00009 1.87906 A52 1.97005 0.00000 -0.00001 0.00005 0.00004 1.97009 A53 1.55221 -0.00001 -0.00001 -0.00030 -0.00031 1.55190 D1 3.11765 0.00001 -0.00001 0.00000 -0.00001 3.11764 D2 0.95378 0.00001 0.00000 0.00009 0.00009 0.95387 D3 -1.07079 -0.00001 -0.00001 -0.00013 -0.00014 -1.07093 D4 -1.03839 0.00000 -0.00002 0.00002 0.00000 -1.03839 D5 3.08093 0.00001 -0.00001 0.00010 0.00010 3.08102 D6 1.05635 -0.00001 -0.00002 -0.00011 -0.00013 1.05623 D7 1.00022 0.00001 -0.00002 0.00002 0.00000 1.00021 D8 -1.16365 0.00001 -0.00001 0.00011 0.00009 -1.16355 D9 3.09496 -0.00001 -0.00002 -0.00011 -0.00013 3.09483 D10 0.00003 -0.00001 0.00000 -0.00004 -0.00005 -0.00002 D11 2.11431 -0.00002 -0.00001 -0.00017 -0.00018 2.11413 D12 -2.10113 -0.00001 -0.00002 -0.00007 -0.00009 -2.10123 D13 -2.11419 0.00000 0.00000 -0.00003 -0.00003 -2.11422 D14 0.00008 -0.00001 -0.00001 -0.00016 -0.00016 -0.00008 D15 2.06783 0.00000 -0.00002 -0.00006 -0.00008 2.06775 D16 2.10121 0.00000 0.00001 -0.00005 -0.00004 2.10118 D17 -2.06770 -0.00001 0.00001 -0.00018 -0.00017 -2.06787 D18 0.00005 0.00000 0.00000 -0.00008 -0.00008 -0.00003 D19 -0.53256 0.00001 0.00001 0.00025 0.00026 -0.53230 D20 1.57934 0.00001 0.00000 0.00028 0.00028 1.57961 D21 -2.59612 0.00001 0.00000 0.00026 0.00026 -2.59587 D22 -1.00781 0.00000 0.00000 0.00000 0.00000 -1.00781 D23 2.13381 -0.00001 0.00000 -0.00054 -0.00055 2.13326 D24 3.12184 -0.00001 0.00001 0.00000 0.00001 3.12185 D25 -0.01972 -0.00001 0.00000 -0.00054 -0.00054 -0.02026 D26 0.99932 0.00001 0.00002 0.00017 0.00019 0.99951 D27 -2.14224 0.00000 0.00001 -0.00037 -0.00036 -2.14260 D28 3.08499 0.00000 -0.00002 -0.00008 -0.00010 3.08489 D29 -1.10197 -0.00001 0.00001 -0.00027 -0.00026 -1.10223 D30 1.07434 0.00000 0.00001 0.00001 0.00002 1.07436 D31 -1.08702 0.00000 -0.00001 -0.00001 -0.00002 -1.08704 D32 1.00921 0.00000 0.00001 -0.00020 -0.00018 1.00902 D33 -3.09767 0.00000 0.00002 0.00008 0.00010 -3.09757 D34 1.06164 0.00000 -0.00003 -0.00007 -0.00010 1.06154 D35 -3.12532 -0.00001 -0.00001 -0.00026 -0.00026 -3.12558 D36 -0.94902 0.00000 0.00000 0.00002 0.00002 -0.94900 D37 -3.11761 -0.00001 0.00001 -0.00012 -0.00011 -3.11772 D38 1.03838 0.00001 0.00002 -0.00003 -0.00001 1.03838 D39 -1.00021 0.00000 0.00002 -0.00007 -0.00005 -1.00026 D40 -0.95379 -0.00001 0.00001 -0.00011 -0.00011 -0.95389 D41 -3.08098 0.00001 0.00001 -0.00002 -0.00001 -3.08099 D42 1.16361 0.00000 0.00002 -0.00006 -0.00005 1.16357 D43 1.07093 -0.00001 0.00001 -0.00021 -0.00020 1.07073 D44 -1.05627 0.00000 0.00001 -0.00011 -0.00010 -1.05636 D45 -3.09486 0.00000 0.00002 -0.00016 -0.00014 -3.09499 D46 -2.13378 0.00001 0.00000 0.00048 0.00048 -2.13330 D47 1.00771 0.00000 0.00000 0.00020 0.00020 1.00792 D48 0.01972 0.00001 0.00000 0.00056 0.00056 0.02027 D49 -3.12197 0.00001 0.00000 0.00028 0.00028 -3.12170 D50 2.14214 0.00002 -0.00001 0.00062 0.00061 2.14274 D51 -0.99955 0.00002 -0.00001 0.00034 0.00033 -0.99923 D52 -3.08509 0.00001 0.00004 0.00024 0.00028 -3.08481 D53 -1.07439 0.00000 0.00000 0.00007 0.00007 -1.07432 D54 1.10197 0.00001 -0.00001 0.00023 0.00023 1.10219 D55 1.08695 0.00001 0.00003 0.00011 0.00014 1.08709 D56 3.09764 0.00000 -0.00001 -0.00006 -0.00006 3.09758 D57 -1.00918 0.00000 -0.00001 0.00011 0.00009 -1.00909 D58 -1.06167 0.00001 0.00005 0.00008 0.00013 -1.06154 D59 0.94902 0.00000 0.00001 -0.00009 -0.00007 0.94895 D60 3.12538 0.00000 0.00001 0.00007 0.00008 3.12547 D61 -1.57956 0.00001 0.00000 0.00025 0.00026 -1.57931 D62 0.53239 0.00001 0.00000 0.00015 0.00015 0.53254 D63 2.59594 0.00001 0.00001 0.00017 0.00017 2.59612 D64 -0.03429 0.00000 0.00000 -0.00019 -0.00019 -0.03449 D65 0.03438 0.00000 0.00000 -0.00004 -0.00004 0.03434 D66 0.00005 0.00000 0.00000 -0.00010 -0.00011 -0.00006 D67 -3.14157 0.00001 0.00000 0.00046 0.00046 -3.14111 D68 3.14154 0.00000 0.00000 -0.00039 -0.00040 3.14115 D69 -0.00008 0.00001 0.00000 0.00017 0.00017 0.00009 D70 -3.10089 0.00001 0.00000 0.00006 0.00006 -3.10084 D71 0.04288 0.00000 -0.00025 -0.00012 -0.00037 0.04251 D72 3.10052 0.00001 0.00016 0.00050 0.00066 3.10119 D73 -0.04283 0.00000 0.00023 0.00007 0.00030 -0.04254 D74 -2.09660 0.00000 0.00018 0.00017 0.00035 -2.09625 D75 2.06809 0.00000 0.00016 0.00020 0.00036 2.06844 D76 -0.02449 0.00001 0.00016 0.00012 0.00028 -0.02421 D77 1.04734 -0.00001 -0.00008 -0.00003 -0.00011 1.04724 D78 -1.07115 -0.00001 -0.00010 0.00000 -0.00010 -1.07125 D79 3.11946 -0.00001 -0.00011 -0.00007 -0.00018 3.11928 D80 2.09655 0.00000 -0.00014 -0.00016 -0.00030 2.09625 D81 0.02438 0.00000 -0.00011 0.00001 -0.00010 0.02428 D82 -2.06820 0.00000 -0.00012 -0.00007 -0.00019 -2.06839 D83 -1.04695 -0.00001 -0.00007 -0.00063 -0.00070 -1.04764 D84 -3.11912 0.00000 -0.00004 -0.00046 -0.00050 -3.11962 D85 1.07149 -0.00001 -0.00004 -0.00054 -0.00059 1.07091 D86 0.57705 0.00001 -0.00001 0.00020 0.00019 0.57724 D87 2.72634 0.00000 0.00000 -0.00010 -0.00010 2.72625 D88 -1.56750 0.00000 0.00000 -0.00008 -0.00008 -1.56758 D89 0.00002 0.00000 -0.00001 -0.00002 -0.00003 0.00000 D90 2.10772 -0.00001 -0.00005 -0.00035 -0.00040 2.10733 D91 -2.14591 0.00000 -0.00001 -0.00026 -0.00027 -2.14619 D92 -2.10764 0.00001 0.00002 0.00025 0.00027 -2.10737 D93 0.00006 -0.00001 -0.00003 -0.00008 -0.00010 -0.00004 D94 2.02961 0.00000 0.00001 0.00001 0.00002 2.02963 D95 2.14592 0.00001 0.00000 0.00031 0.00031 2.14624 D96 -2.02956 0.00000 -0.00004 -0.00002 -0.00006 -2.02962 D97 -0.00001 0.00001 0.00000 0.00007 0.00007 0.00005 D98 -0.57712 0.00000 0.00001 -0.00002 -0.00001 -0.57713 D99 -2.72637 0.00001 0.00000 0.00018 0.00018 -2.72619 D100 1.56750 0.00000 0.00000 0.00011 0.00011 1.56761 Item Value Threshold Converged? Maximum Force 0.000057 0.000015 NO RMS Force 0.000010 0.000010 YES Maximum Displacement 0.001022 0.000060 NO RMS Displacement 0.000219 0.000040 NO Predicted change in Energy=-1.222342D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.361517 -0.776229 -0.515556 2 6 0 -1.040213 -1.290628 0.099898 3 6 0 -1.040770 1.290505 0.099785 4 6 0 -2.361847 0.775536 -0.515638 5 1 0 -2.470260 -1.163746 -1.524115 6 1 0 -3.195218 -1.159413 0.060380 7 1 0 -2.470677 1.162880 -1.524261 8 1 0 -3.195717 1.158470 0.060219 9 1 0 -1.016715 2.371122 0.137553 10 1 0 -1.015775 -2.371227 0.137831 11 6 0 -0.884926 0.661037 1.468052 12 1 0 -0.784730 1.263060 2.352947 13 6 0 -0.884604 -0.660927 1.468093 14 1 0 -0.784196 -1.262820 2.353052 15 8 0 2.187346 0.000194 -0.040170 16 6 0 1.475466 -1.129199 -0.278894 17 8 0 1.922208 -2.198755 -0.086107 18 6 0 1.475239 1.129388 -0.279148 19 8 0 1.921881 2.199088 -0.086929 20 6 0 0.101641 -0.767606 -0.803680 21 1 0 0.008004 -1.189244 -1.798037 22 6 0 0.101496 0.767399 -0.803889 23 1 0 0.007726 1.188720 -1.798368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545715 0.000000 3 C 2.528716 2.581133 0.000000 4 C 1.551765 2.528762 1.545698 0.000000 5 H 1.085903 2.167615 3.271672 2.188514 0.000000 6 H 1.083323 2.159358 3.262713 2.184109 1.742472 7 H 2.188503 3.271670 2.167591 1.085909 2.326626 8 H 2.184140 3.262799 2.159351 1.083323 2.903289 9 H 3.484374 3.662020 1.081545 2.186763 4.167640 10 H 2.186768 1.081540 3.662015 3.484401 2.517063 11 C 2.860201 2.388505 1.514156 2.475769 3.846580 12 H 3.856587 3.415088 2.267829 3.309647 4.874629 13 C 2.475769 1.514165 2.388459 2.860221 3.423514 14 H 3.309626 2.267823 3.415041 3.856587 4.229073 15 O 4.639071 3.478934 3.479256 4.639223 5.024953 16 C 3.860445 2.549153 3.511383 4.290575 4.137696 17 O 4.534127 3.104067 4.581345 5.232975 4.736337 18 C 4.290450 3.511076 2.549481 3.860618 4.730261 19 O 5.232947 4.581160 3.104462 4.534382 5.715336 20 C 2.479967 1.547203 2.521343 2.921135 2.700117 21 H 2.725797 2.170529 3.294056 3.334831 2.493487 22 C 2.921020 2.521073 1.547591 2.480164 3.295751 23 H 3.334658 3.293745 2.170873 2.725985 3.427787 6 7 8 9 10 6 H 0.000000 7 H 2.903290 0.000000 8 H 2.317883 1.742493 0.000000 9 H 4.149278 2.517038 2.494906 0.000000 10 H 2.494888 4.167638 4.149329 4.742349 0.000000 11 C 3.260832 3.423505 2.751216 2.170711 3.313795 12 H 4.115178 4.229089 3.328724 2.487889 4.262413 13 C 2.751197 3.846568 3.260914 3.313776 2.170699 14 H 3.328673 4.874607 4.115236 4.262398 2.487851 15 O 5.506977 5.025092 5.507182 3.989849 3.989399 16 C 4.683087 4.730392 5.212330 4.317018 2.814706 17 O 5.223958 5.715445 6.122543 5.437929 2.951548 18 C 5.212203 4.137835 4.683359 2.815205 4.316634 19 O 6.122575 4.736477 5.224400 2.952174 5.437657 20 C 3.430654 3.295882 3.915184 3.462406 2.169483 21 H 3.703408 3.428017 4.385054 4.180043 2.488532 22 C 3.915085 2.700262 3.430923 2.169939 3.462095 23 H 4.384920 2.493649 3.703689 2.489045 4.179670 11 12 13 14 15 11 C 0.000000 12 H 1.074947 0.000000 13 C 1.321964 2.120062 0.000000 14 H 2.120047 2.525880 1.074946 0.000000 15 O 3.485729 4.019338 3.485515 4.019052 0.000000 16 C 3.439217 4.214021 2.973410 3.471464 1.356205 17 O 4.298118 5.025998 3.557899 3.761661 2.215352 18 C 2.973624 3.471780 3.439031 4.213809 1.356203 19 O 3.558333 3.762299 4.298155 5.026049 2.215354 20 C 2.859213 3.856624 2.478913 3.315855 2.350028 21 H 3.858523 4.885989 3.426875 4.226646 3.042103 22 C 2.479124 3.316126 2.859093 3.856490 2.350031 23 H 3.427065 4.226930 3.858395 4.885844 3.042137 16 17 18 19 20 16 C 0.000000 17 O 1.175029 0.000000 18 C 2.258588 3.363567 0.000000 19 O 3.363575 4.397843 1.175030 0.000000 20 C 1.514445 2.424368 2.400103 3.553629 0.000000 21 H 2.113018 2.759347 3.136217 4.251071 1.084109 22 C 2.400104 3.553629 1.514451 2.424370 1.535006 23 H 3.136210 4.251125 2.113089 2.759322 2.196688 21 22 23 21 H 0.000000 22 C 2.196707 0.000000 23 H 2.377963 1.084109 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 -2.346947 -0.775962 -0.581007 2 6 0 -1.054027 -1.290546 0.091894 3 6 0 -1.054404 1.290587 0.092130 4 6 0 -2.347168 0.775803 -0.580879 5 1 0 -2.411251 -1.163328 -1.593429 6 1 0 -3.205199 -1.159165 -0.042353 7 1 0 -2.411503 1.163298 -1.593257 8 1 0 -3.205534 1.158717 -0.042201 9 1 0 -1.031960 2.371198 0.131075 10 1 0 -1.031353 -2.371152 0.130708 11 6 0 -0.958936 0.660915 1.465836 12 1 0 -0.897718 1.262805 2.354369 13 6 0 -0.958704 -0.661049 1.465700 14 1 0 -0.897359 -1.263075 2.354132 15 8 0 2.176657 0.000058 0.094110 16 6 0 1.475889 -1.129249 -0.175858 17 8 0 1.913647 -2.198865 0.036238 18 6 0 1.475827 1.129339 -0.175795 19 8 0 1.913654 2.198978 0.036038 20 6 0 0.126501 -0.767480 -0.760510 21 1 0 0.076662 -1.188970 -1.758085 22 6 0 0.126468 0.767526 -0.760504 23 1 0 0.076560 1.188993 -1.758084 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3149110 0.9045157 0.6749993 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 837.9539362174 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.04D-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 -0.000008 -0.000008 -0.000037 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RHF) = -609.114281892 A.U. after 11 cycles NFock= 11 Conv=0.27D-09 -V/T= 2.0012 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 -0.000012328 -0.000002304 0.000011736 2 6 -0.000077513 -0.000025530 0.000049865 3 6 0.000044741 -0.000044310 -0.000045821 4 6 0.000003262 -0.000001755 -0.000004207 5 1 0.000009109 0.000005067 -0.000009444 6 1 -0.000005796 -0.000001666 0.000005905 7 1 0.000005859 -0.000004402 -0.000003782 8 1 -0.000007374 -0.000001203 0.000005594 9 1 0.000013048 0.000002045 -0.000014541 10 1 -0.000006835 -0.000010260 0.000000181 11 6 0.000027395 -0.000005158 -0.000016538 12 1 -0.000010803 -0.000004242 0.000004459 13 6 0.000007078 -0.000000835 0.000004022 14 1 -0.000006498 0.000002991 0.000004164 15 8 0.000100449 -0.000002072 0.000030401 16 6 -0.000042096 -0.000021194 0.000009045 17 8 0.000018222 0.000009410 -0.000001457 18 6 -0.000037791 0.000034308 -0.000057591 19 8 0.000012235 -0.000012186 0.000024067 20 6 0.000044594 0.000050290 -0.000046963 21 1 -0.000002241 -0.000007933 -0.000010810 22 6 -0.000078125 0.000021541 0.000061721 23 1 0.000001407 0.000019395 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100449 RMS 0.000028500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066799 RMS 0.000011916 Search for a local minimum. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 DE= -2.51D-08 DEPred=-1.22D-07 R= 2.06D-01 Trust test= 2.06D-01 RLast= 2.94D-03 DXMaxT set to 1.63D+00 ITU= 0 0 1 1 0 1 1 1 1 1 1 -1 0 0 1 0 1 1 1 0 Eigenvalues --- 0.00594 0.00778 0.00849 0.01456 0.01542 Eigenvalues --- 0.02093 0.02153 0.02401 0.02665 0.03237 Eigenvalues --- 0.03459 0.04046 0.04163 0.04206 0.04738 Eigenvalues --- 0.04841 0.05030 0.05168 0.05377 0.05476 Eigenvalues --- 0.05678 0.05910 0.06192 0.06307 0.06671 Eigenvalues --- 0.07077 0.08694 0.08763 0.08796 0.09487 Eigenvalues --- 0.09821 0.11799 0.15522 0.16001 0.16136 Eigenvalues --- 0.17719 0.19757 0.23554 0.24645 0.24913 Eigenvalues --- 0.25241 0.27957 0.28743 0.29953 0.30360 Eigenvalues --- 0.30951 0.31078 0.31565 0.31779 0.33454 Eigenvalues --- 0.33509 0.33613 0.33620 0.33662 0.34225 Eigenvalues --- 0.38774 0.39668 0.39838 0.43096 0.45574 Eigenvalues --- 0.61550 0.95132 1.10076 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-5.46131130D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.56097 0.48750 -0.06246 -0.00447 0.01846 Iteration 1 RMS(Cart)= 0.00010984 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92098 -0.00001 -0.00003 0.00002 -0.00001 2.92097 R2 2.93241 0.00000 0.00000 -0.00003 -0.00002 2.93239 R3 2.05206 0.00001 0.00002 -0.00001 0.00001 2.05207 R4 2.04718 0.00001 0.00001 0.00000 0.00001 2.04720 R5 2.04382 0.00001 0.00002 -0.00001 0.00001 2.04383 R6 2.86136 -0.00001 -0.00002 0.00002 0.00000 2.86135 R7 2.92379 0.00007 0.00031 0.00008 0.00039 2.92418 R8 2.92095 0.00001 0.00000 0.00003 0.00002 2.92097 R9 2.04382 0.00000 0.00001 -0.00001 0.00000 2.04382 R10 2.86134 0.00000 -0.00001 0.00002 0.00001 2.86135 R11 2.92452 -0.00006 -0.00036 -0.00001 -0.00037 2.92415 R12 2.05207 0.00000 0.00001 -0.00001 0.00000 2.05207 R13 2.04718 0.00001 0.00001 0.00000 0.00001 2.04720 R14 4.71201 0.00001 -0.00020 0.00019 -0.00001 4.71200 R15 4.71231 -0.00001 -0.00048 0.00015 -0.00033 4.71199 R16 2.03136 0.00000 0.00000 0.00000 0.00000 2.03135 R17 2.49815 -0.00001 0.00000 0.00001 0.00001 2.49815 R18 2.03135 0.00000 0.00000 0.00000 0.00000 2.03135 R19 2.56286 0.00004 0.00004 0.00004 0.00008 2.56293 R20 2.56285 0.00004 0.00004 0.00004 0.00008 2.56293 R21 2.22048 0.00000 -0.00001 0.00001 0.00000 2.22048 R22 2.86189 0.00003 0.00000 0.00004 0.00004 2.86193 R23 2.22048 0.00000 -0.00001 0.00001 0.00000 2.22048 R24 2.86190 0.00002 -0.00001 0.00004 0.00003 2.86193 R25 2.04867 0.00001 0.00000 0.00002 0.00002 2.04869 R26 2.90074 0.00000 0.00003 -0.00003 -0.00001 2.90073 R27 2.04867 0.00001 0.00000 0.00002 0.00002 2.04869 A1 1.91027 0.00000 -0.00001 -0.00001 -0.00002 1.91025 A2 1.91415 0.00000 -0.00001 -0.00003 -0.00004 1.91411 A3 1.90546 -0.00001 0.00000 0.00004 0.00004 1.90550 A4 1.93563 -0.00001 -0.00001 -0.00005 -0.00006 1.93557 A5 1.93219 0.00000 0.00002 0.00001 0.00003 1.93222 A6 1.86552 0.00001 0.00000 0.00005 0.00005 1.86558 A7 1.94527 0.00000 -0.00003 0.00003 0.00000 1.94527 A8 1.88518 0.00001 0.00005 -0.00002 0.00003 1.88521 A9 1.86067 -0.00001 -0.00008 0.00002 -0.00006 1.86061 A10 1.96221 0.00000 0.00004 0.00001 0.00004 1.96226 A11 1.91937 0.00001 0.00010 -0.00006 0.00003 1.91940 A12 1.88733 -0.00001 -0.00009 0.00004 -0.00006 1.88728 A13 1.94528 0.00000 -0.00003 0.00003 -0.00001 1.94527 A14 1.88521 -0.00001 0.00003 -0.00002 0.00000 1.88521 A15 1.86056 0.00002 0.00003 0.00003 0.00006 1.86062 A16 1.96224 0.00001 0.00002 0.00000 0.00002 1.96226 A17 1.91952 -0.00002 -0.00004 -0.00008 -0.00012 1.91940 A18 1.88723 0.00001 0.00001 0.00005 0.00006 1.88729 A19 1.91024 0.00000 0.00003 -0.00001 0.00002 1.91025 A20 1.93561 0.00001 0.00001 -0.00005 -0.00004 1.93557 A21 1.93223 -0.00001 -0.00002 0.00000 -0.00002 1.93221 A22 1.91413 -0.00001 0.00001 -0.00003 -0.00002 1.91411 A23 1.90547 0.00001 -0.00001 0.00004 0.00003 1.90550 A24 1.86555 0.00000 -0.00002 0.00005 0.00003 1.86558 A25 1.57695 0.00001 0.00002 0.00007 0.00010 1.57704 A26 1.57698 0.00000 -0.00002 0.00007 0.00005 1.57703 A27 2.11841 0.00000 0.00001 0.00000 0.00002 2.11843 A28 1.99959 0.00001 0.00003 -0.00002 0.00002 1.99961 A29 2.16518 -0.00001 -0.00005 0.00001 -0.00003 2.16515 A30 1.99964 -0.00001 -0.00001 -0.00002 -0.00003 1.99961 A31 2.11839 0.00001 0.00003 0.00001 0.00004 2.11843 A32 2.16515 0.00000 -0.00002 0.00002 -0.00001 2.16515 A33 1.96789 -0.00004 -0.00002 -0.00008 -0.00010 1.96779 A34 2.12888 -0.00003 -0.00003 -0.00005 -0.00008 2.12880 A35 1.91594 0.00002 0.00000 0.00005 0.00005 1.91599 A36 2.23836 0.00001 0.00003 0.00001 0.00004 2.23840 A37 2.12889 -0.00004 -0.00004 -0.00005 -0.00009 2.12880 A38 1.91594 0.00002 0.00000 0.00005 0.00005 1.91599 A39 2.23836 0.00001 0.00003 0.00001 0.00004 2.23840 A40 1.96752 0.00000 0.00013 -0.00008 0.00005 1.96757 A41 1.91818 -0.00001 -0.00008 0.00006 -0.00002 1.91816 A42 1.91564 0.00000 -0.00002 -0.00001 -0.00003 1.91561 A43 1.87898 0.00000 0.00001 -0.00001 0.00001 1.87898 A44 1.81203 0.00000 0.00000 -0.00001 -0.00001 1.81202 A45 1.97012 0.00000 -0.00003 0.00005 0.00002 1.97013 A46 1.55190 0.00000 0.00012 -0.00011 0.00001 1.55191 A47 1.96752 0.00001 0.00011 -0.00007 0.00004 1.96757 A48 1.91559 0.00000 0.00003 -0.00001 0.00002 1.91561 A49 1.91818 0.00000 -0.00009 0.00006 -0.00003 1.91816 A50 1.81202 0.00000 0.00001 -0.00001 0.00000 1.81202 A51 1.87906 -0.00001 -0.00004 -0.00004 -0.00008 1.87899 A52 1.97009 0.00000 -0.00001 0.00006 0.00004 1.97013 A53 1.55190 0.00000 0.00013 -0.00011 0.00002 1.55192 D1 3.11764 0.00000 0.00003 0.00006 0.00009 3.11772 D2 0.95387 0.00000 -0.00004 0.00005 0.00001 0.95388 D3 -1.07093 0.00001 0.00009 0.00000 0.00009 -1.07084 D4 -1.03839 -0.00001 0.00001 -0.00003 -0.00003 -1.03842 D5 3.08102 -0.00001 -0.00006 -0.00004 -0.00010 3.08092 D6 1.05623 0.00000 0.00006 -0.00009 -0.00002 1.05620 D7 1.00021 0.00000 0.00000 0.00003 0.00004 1.00025 D8 -1.16355 -0.00001 -0.00006 0.00002 -0.00004 -1.16359 D9 3.09483 0.00001 0.00006 -0.00002 0.00004 3.09487 D10 -0.00002 0.00001 0.00002 0.00001 0.00002 0.00001 D11 2.11413 0.00001 0.00005 -0.00007 -0.00001 2.11411 D12 -2.10123 0.00000 0.00003 -0.00004 -0.00001 -2.10124 D13 -2.11422 0.00001 0.00004 0.00008 0.00013 -2.11410 D14 -0.00008 0.00001 0.00008 0.00001 0.00009 0.00001 D15 2.06775 0.00000 0.00005 0.00004 0.00009 2.06785 D16 2.10118 0.00001 0.00003 0.00005 0.00008 2.10125 D17 -2.06787 0.00000 0.00006 -0.00002 0.00004 -2.06783 D18 -0.00003 0.00000 0.00004 0.00001 0.00004 0.00001 D19 -0.53230 -0.00001 -0.00013 0.00007 -0.00006 -0.53236 D20 1.57961 -0.00001 -0.00015 0.00000 -0.00015 1.57947 D21 -2.59587 -0.00001 -0.00012 0.00001 -0.00011 -2.59598 D22 -1.00781 0.00000 0.00000 -0.00005 -0.00005 -1.00786 D23 2.13326 0.00000 0.00018 -0.00036 -0.00019 2.13307 D24 3.12185 0.00000 -0.00003 -0.00008 -0.00011 3.12175 D25 -0.02026 -0.00001 0.00015 -0.00039 -0.00024 -0.02050 D26 0.99951 -0.00001 -0.00011 -0.00002 -0.00014 0.99938 D27 -2.14260 -0.00001 0.00007 -0.00034 -0.00027 -2.14287 D28 3.08489 0.00000 0.00005 -0.00007 -0.00002 3.08487 D29 -1.10223 0.00000 0.00010 -0.00009 0.00000 -1.10222 D30 1.07436 0.00000 -0.00001 0.00000 -0.00001 1.07435 D31 -1.08704 -0.00001 0.00003 -0.00006 -0.00003 -1.08707 D32 1.00902 0.00000 0.00007 -0.00009 -0.00001 1.00901 D33 -3.09757 0.00000 -0.00003 0.00001 -0.00003 -3.09760 D34 1.06154 0.00000 0.00008 -0.00007 0.00001 1.06154 D35 -3.12558 0.00000 0.00012 -0.00010 0.00003 -3.12556 D36 -0.94900 0.00000 0.00001 0.00000 0.00001 -0.94899 D37 -3.11772 0.00000 0.00004 -0.00005 -0.00001 -3.11773 D38 1.03838 -0.00001 0.00000 0.00003 0.00004 1.03841 D39 -1.00026 -0.00001 0.00003 -0.00003 0.00000 -1.00026 D40 -0.95389 0.00000 0.00006 -0.00005 0.00001 -0.95389 D41 -3.08099 0.00000 0.00002 0.00004 0.00006 -3.08093 D42 1.16357 0.00000 0.00004 -0.00003 0.00002 1.16358 D43 1.07073 0.00001 0.00009 0.00002 0.00011 1.07084 D44 -1.05636 0.00001 0.00005 0.00010 0.00015 -1.05621 D45 -3.09499 0.00001 0.00008 0.00004 0.00012 -3.09488 D46 -2.13330 0.00001 -0.00015 0.00037 0.00022 -2.13307 D47 1.00792 0.00000 -0.00010 0.00004 -0.00006 1.00786 D48 0.02027 0.00001 -0.00016 0.00039 0.00023 0.02050 D49 -3.12170 0.00000 -0.00011 0.00006 -0.00006 -3.12175 D50 2.14274 -0.00001 -0.00019 0.00032 0.00013 2.14287 D51 -0.99923 -0.00002 -0.00015 -0.00001 -0.00016 -0.99939 D52 -3.08481 -0.00001 -0.00011 0.00004 -0.00007 -3.08488 D53 -1.07432 0.00000 -0.00001 -0.00002 -0.00003 -1.07435 D54 1.10219 0.00000 -0.00007 0.00009 0.00002 1.10222 D55 1.08709 0.00000 -0.00006 0.00004 -0.00002 1.08707 D56 3.09758 0.00000 0.00003 -0.00002 0.00002 3.09760 D57 -1.00909 0.00000 -0.00002 0.00009 0.00007 -1.00902 D58 -1.06154 0.00000 -0.00006 0.00005 -0.00001 -1.06155 D59 0.94895 0.00000 0.00003 0.00000 0.00003 0.94898 D60 3.12547 0.00000 -0.00002 0.00011 0.00009 3.12555 D61 -1.57931 -0.00001 -0.00013 -0.00003 -0.00017 -1.57947 D62 0.53254 -0.00002 -0.00009 -0.00010 -0.00018 0.53236 D63 2.59612 -0.00001 -0.00011 -0.00004 -0.00014 2.59597 D64 -0.03449 0.00000 0.00009 -0.00009 -0.00001 -0.03449 D65 0.03434 0.00000 0.00004 0.00011 0.00015 0.03449 D66 -0.00006 0.00000 0.00005 0.00001 0.00006 0.00000 D67 -3.14111 0.00000 -0.00013 0.00033 0.00020 -3.14091 D68 3.14115 -0.00001 0.00010 -0.00033 -0.00024 3.14091 D69 0.00009 -0.00001 -0.00009 -0.00001 -0.00010 0.00000 D70 -3.10084 0.00000 0.00018 -0.00002 0.00016 -3.10068 D71 0.04251 0.00000 0.00025 0.00003 0.00028 0.04279 D72 3.10119 -0.00001 -0.00028 -0.00019 -0.00047 3.10071 D73 -0.04254 0.00000 -0.00025 0.00000 -0.00025 -0.04279 D74 -2.09625 0.00000 -0.00019 0.00003 -0.00016 -2.09642 D75 2.06844 0.00000 -0.00018 0.00001 -0.00017 2.06828 D76 -0.02421 -0.00001 -0.00015 -0.00004 -0.00019 -0.02440 D77 1.04724 0.00000 -0.00011 0.00007 -0.00004 1.04720 D78 -1.07125 0.00001 -0.00010 0.00006 -0.00004 -1.07129 D79 3.11928 0.00000 -0.00007 0.00001 -0.00006 3.11922 D80 2.09625 0.00000 0.00023 -0.00007 0.00017 2.09642 D81 0.02428 0.00000 0.00014 -0.00002 0.00012 0.02440 D82 -2.06839 0.00000 0.00016 -0.00006 0.00010 -2.06828 D83 -1.04764 0.00001 0.00027 0.00014 0.00041 -1.04724 D84 -3.11962 0.00001 0.00017 0.00018 0.00036 -3.11926 D85 1.07091 0.00001 0.00020 0.00014 0.00034 1.07125 D86 0.57724 0.00000 -0.00007 0.00006 -0.00002 0.57723 D87 2.72625 0.00000 0.00004 -0.00001 0.00003 2.72628 D88 -1.56758 0.00000 0.00003 0.00000 0.00003 -1.56755 D89 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D90 2.10733 0.00001 0.00015 -0.00008 0.00007 2.10740 D91 -2.14619 0.00000 0.00010 -0.00010 0.00000 -2.14619 D92 -2.10737 0.00000 -0.00014 0.00012 -0.00002 -2.10739 D93 -0.00004 0.00001 0.00001 0.00003 0.00004 0.00000 D94 2.02963 0.00000 -0.00004 0.00000 -0.00003 2.02960 D95 2.14624 -0.00001 -0.00014 0.00011 -0.00003 2.14620 D96 -2.02962 0.00000 0.00000 0.00002 0.00003 -2.02959 D97 0.00005 -0.00001 -0.00004 0.00000 -0.00004 0.00001 D98 -0.57713 0.00000 -0.00002 -0.00007 -0.00009 -0.57722 D99 -2.72619 -0.00001 -0.00008 0.00000 -0.00008 -2.72627 D100 1.56761 0.00000 -0.00006 0.00000 -0.00005 1.56755 Item Value Threshold Converged? Maximum Force 0.000067 0.000015 NO RMS Force 0.000012 0.000010 NO Maximum Displacement 0.000515 0.000060 NO RMS Displacement 0.000110 0.000040 NO Predicted change in Energy=-6.782046D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.361595 -0.776254 -0.515493 2 6 0 -1.040332 -1.290702 0.099997 3 6 0 -1.040661 1.290414 0.099731 4 6 0 -2.361795 0.775500 -0.515648 5 1 0 -2.470263 -1.163752 -1.524075 6 1 0 -3.195359 -1.159373 0.060408 7 1 0 -2.470574 1.162770 -1.524306 8 1 0 -3.195653 1.158517 0.060184 9 1 0 -1.016534 2.371033 0.137426 10 1 0 -1.015925 -2.371308 0.137912 11 6 0 -0.884825 0.660999 1.468030 12 1 0 -0.784774 1.263043 2.352927 13 6 0 -0.884659 -0.660968 1.468166 14 1 0 -0.784452 -1.262804 2.353187 15 8 0 2.187538 0.000274 -0.040442 16 6 0 1.475544 -1.129136 -0.278978 17 8 0 1.922359 -2.198658 -0.086178 18 6 0 1.475243 1.129445 -0.279210 19 8 0 1.921785 2.199126 -0.086663 20 6 0 0.101661 -0.767584 -0.803704 21 1 0 0.007989 -1.189212 -1.798075 22 6 0 0.101456 0.767418 -0.803860 23 1 0 0.007664 1.188819 -1.798316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545710 0.000000 3 C 2.528731 2.581116 0.000000 4 C 1.551754 2.528730 1.545711 0.000000 5 H 1.085911 2.167586 3.271611 2.188468 0.000000 6 H 1.083330 2.159388 3.262778 2.184125 1.742518 7 H 2.188469 3.271617 2.167588 1.085911 2.326523 8 H 2.184123 3.262770 2.159386 1.083330 2.903274 9 H 3.484381 3.662004 1.081546 2.186769 4.167568 10 H 2.186769 1.081546 3.662004 3.484380 2.517040 11 C 2.860228 2.388480 1.514163 2.475788 3.846560 12 H 3.856544 3.415058 2.267844 3.309594 4.874562 13 C 2.475790 1.514163 2.388481 2.860225 3.423513 14 H 3.309597 2.267845 3.415059 3.856541 4.229058 15 O 4.639318 3.479294 3.479279 4.639313 5.025060 16 C 3.860583 2.549383 3.511258 4.290550 4.137736 17 O 4.534292 3.104285 4.581231 5.232976 4.736423 18 C 4.290552 3.511271 2.549369 3.860575 4.730270 19 O 5.232984 4.581253 3.104286 4.534291 5.715347 20 C 2.480074 1.547409 2.521200 2.921078 2.700125 21 H 2.725890 2.170703 3.293916 3.334754 2.493482 22 C 2.921078 2.521210 1.547396 2.480068 3.295735 23 H 3.334747 3.293921 2.170689 2.725877 3.427816 6 7 8 9 10 6 H 0.000000 7 H 2.903270 0.000000 8 H 2.317890 1.742517 0.000000 9 H 4.149335 2.517039 2.494940 0.000000 10 H 2.494939 4.167574 4.149327 4.742341 0.000000 11 C 3.260938 3.423513 2.751268 2.170730 3.313802 12 H 4.115175 4.229055 3.328653 2.487930 4.262420 13 C 2.751277 3.846562 3.260925 3.313803 2.170731 14 H 3.328664 4.874563 4.115161 4.262421 2.487932 15 O 5.507315 5.025062 5.507304 3.989763 3.989785 16 C 4.683314 4.730277 5.212338 4.316831 2.814997 17 O 5.224235 5.715354 6.122589 5.437754 2.951871 18 C 5.212345 4.137734 4.683300 2.814974 4.316848 19 O 6.122606 4.736419 5.224233 2.951862 5.437779 20 C 3.430820 3.295743 3.915156 3.462225 2.169693 21 H 3.703550 3.427833 4.385006 4.179851 2.488734 22 C 3.915159 2.700126 3.430810 2.169678 3.462236 23 H 4.384999 2.493476 3.703536 2.488716 4.179859 11 12 13 14 15 11 C 0.000000 12 H 1.074947 0.000000 13 C 1.321967 2.120046 0.000000 14 H 2.120046 2.525847 1.074947 0.000000 15 O 3.485894 4.019631 3.485904 4.019645 0.000000 16 C 3.439181 4.214081 2.973592 3.471850 1.356245 17 O 4.298079 5.026050 3.558065 3.762068 2.215336 18 C 2.973585 3.471839 3.439191 4.214094 1.356245 19 O 3.558085 3.762089 4.298111 5.026087 2.215336 20 C 2.859157 3.856622 2.479030 3.316082 2.350118 21 H 3.858476 4.885984 3.426981 4.226861 3.042135 22 C 2.479024 3.316075 2.859163 3.856629 2.350118 23 H 3.426973 4.226852 3.858479 4.885988 3.042139 16 17 18 19 20 16 C 0.000000 17 O 1.175029 0.000000 18 C 2.258581 3.363546 0.000000 19 O 3.363547 4.397784 1.175029 0.000000 20 C 1.514468 2.424409 2.400112 3.553642 0.000000 21 H 2.113051 2.759418 3.136233 4.251163 1.084121 22 C 2.400112 3.553641 1.514467 2.424409 1.535003 23 H 3.136236 4.251173 2.113054 2.759409 2.196725 21 22 23 21 H 0.000000 22 C 2.196725 0.000000 23 H 2.378031 1.084121 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 -2.347087 -0.775859 -0.580973 2 6 0 -1.054258 -1.290557 0.092006 3 6 0 -1.054233 1.290560 0.092023 4 6 0 -2.347074 0.775895 -0.580958 5 1 0 -2.411317 -1.163232 -1.593405 6 1 0 -3.205438 -1.158926 -0.042366 7 1 0 -2.411309 1.163290 -1.593381 8 1 0 -3.205414 1.158963 -0.042335 9 1 0 -1.031644 2.371172 0.130868 10 1 0 -1.031688 -2.371169 0.130834 11 6 0 -0.958846 0.660974 1.465782 12 1 0 -0.897753 1.262908 2.354294 13 6 0 -0.958861 -0.660993 1.465773 14 1 0 -0.897778 -1.262940 2.354277 15 8 0 2.176836 -0.000010 0.093900 16 6 0 1.475879 -1.129296 -0.175868 17 8 0 1.913635 -2.198900 0.036285 18 6 0 1.475888 1.129285 -0.175852 19 8 0 1.913667 2.198884 0.036282 20 6 0 0.126466 -0.767497 -0.760504 21 1 0 0.076588 -1.189003 -1.758083 22 6 0 0.126472 0.767506 -0.760492 23 1 0 0.076590 1.189028 -1.758063 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3149237 0.9044796 0.6749853 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 837.9469386661 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.04D-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 0.000004 0.000005 0.000023 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RHF) = -609.114281963 A.U. after 10 cycles NFock= 10 Conv=0.59D-09 -V/T= 2.0012 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 -0.000000117 -0.000002121 0.000000133 2 6 0.000000309 0.000003011 0.000000485 3 6 -0.000004702 -0.000001119 0.000003518 4 6 -0.000000939 0.000002444 0.000001014 5 1 0.000002430 0.000000814 -0.000001068 6 1 -0.000000962 -0.000001270 0.000002424 7 1 0.000002662 -0.000000913 -0.000001266 8 1 -0.000001040 0.000001406 0.000002330 9 1 0.000000472 0.000004302 -0.000001953 10 1 0.000001131 -0.000003997 -0.000002412 11 6 0.000002878 -0.000005762 -0.000006247 12 1 -0.000001551 -0.000001282 0.000001482 13 6 0.000003489 0.000005963 -0.000006949 14 1 -0.000001688 0.000001303 0.000001441 15 8 0.000022566 -0.000000045 0.000005243 16 6 -0.000009447 -0.000017156 0.000003321 17 8 0.000002966 0.000003341 -0.000001654 18 6 -0.000006352 0.000017121 -0.000003230 19 8 0.000001863 -0.000003472 0.000000754 20 6 -0.000008819 0.000008110 0.000002254 21 1 -0.000000166 -0.000006354 -0.000000211 22 6 -0.000005916 -0.000010754 0.000000975 23 1 0.000000936 0.000006430 -0.000000383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022566 RMS 0.000005416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013577 RMS 0.000002256 Search for a local minimum. Step number 21 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 12 13 14 15 16 17 18 19 20 21 DE= -7.09D-08 DEPred=-6.78D-08 R= 1.05D+00 Trust test= 1.05D+00 RLast= 1.50D-03 DXMaxT set to 1.63D+00 ITU= 0 0 0 1 1 0 1 1 1 1 1 1 -1 0 0 1 0 1 1 1 ITU= 0 Eigenvalues --- 0.00737 0.00834 0.00849 0.01456 0.01460 Eigenvalues --- 0.02092 0.02153 0.02347 0.02669 0.03189 Eigenvalues --- 0.03467 0.04057 0.04206 0.04397 0.04740 Eigenvalues --- 0.04841 0.05028 0.05176 0.05387 0.05475 Eigenvalues --- 0.05680 0.05940 0.06185 0.06278 0.06665 Eigenvalues --- 0.07177 0.08691 0.08749 0.08796 0.09574 Eigenvalues --- 0.09823 0.12105 0.15624 0.16001 0.16154 Eigenvalues --- 0.17718 0.20373 0.23588 0.24680 0.24948 Eigenvalues --- 0.25550 0.27904 0.28707 0.29962 0.30328 Eigenvalues --- 0.30951 0.31085 0.31583 0.31849 0.33472 Eigenvalues --- 0.33534 0.33615 0.33621 0.33663 0.34344 Eigenvalues --- 0.38741 0.39209 0.39672 0.43096 0.43572 Eigenvalues --- 0.61588 0.95132 1.10076 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.10069 -0.05343 -0.07711 0.01799 0.01186 Iteration 1 RMS(Cart)= 0.00001588 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92097 0.00000 0.00000 0.00000 0.00000 2.92097 R2 2.93239 0.00000 0.00000 0.00001 0.00001 2.93240 R3 2.05207 0.00000 0.00000 0.00000 0.00000 2.05208 R4 2.04720 0.00000 0.00000 0.00000 0.00001 2.04720 R5 2.04383 0.00000 0.00000 0.00001 0.00001 2.04384 R6 2.86135 0.00000 0.00000 -0.00001 -0.00001 2.86134 R7 2.92418 0.00000 -0.00001 0.00000 -0.00001 2.92417 R8 2.92097 0.00000 0.00000 -0.00001 0.00000 2.92097 R9 2.04382 0.00000 0.00000 0.00001 0.00001 2.04384 R10 2.86135 0.00000 0.00000 -0.00001 -0.00001 2.86134 R11 2.92415 0.00000 0.00000 0.00000 0.00001 2.92416 R12 2.05207 0.00000 0.00000 0.00000 0.00000 2.05208 R13 2.04720 0.00000 0.00000 0.00000 0.00001 2.04720 R14 4.71200 0.00000 -0.00006 0.00002 -0.00004 4.71196 R15 4.71199 0.00000 -0.00005 0.00002 -0.00003 4.71196 R16 2.03135 0.00000 0.00000 0.00000 0.00000 2.03135 R17 2.49815 -0.00001 0.00001 -0.00002 -0.00001 2.49814 R18 2.03135 0.00000 0.00000 0.00000 0.00000 2.03135 R19 2.56293 0.00001 0.00002 0.00001 0.00003 2.56296 R20 2.56293 0.00001 0.00002 0.00001 0.00003 2.56296 R21 2.22048 0.00000 0.00000 -0.00001 -0.00001 2.22048 R22 2.86193 0.00001 0.00001 0.00001 0.00002 2.86195 R23 2.22048 0.00000 0.00000 -0.00001 -0.00001 2.22048 R24 2.86193 0.00001 0.00001 0.00001 0.00002 2.86194 R25 2.04869 0.00000 0.00001 0.00000 0.00001 2.04870 R26 2.90073 0.00000 0.00000 -0.00001 -0.00001 2.90073 R27 2.04869 0.00000 0.00001 0.00000 0.00001 2.04870 A1 1.91025 0.00000 0.00000 0.00000 0.00000 1.91025 A2 1.91411 0.00000 -0.00001 -0.00001 -0.00002 1.91410 A3 1.90550 0.00000 0.00001 -0.00001 -0.00001 1.90550 A4 1.93557 0.00000 -0.00001 0.00000 -0.00001 1.93556 A5 1.93222 0.00000 0.00000 0.00001 0.00001 1.93223 A6 1.86558 0.00000 0.00001 0.00001 0.00002 1.86560 A7 1.94527 0.00000 0.00000 0.00000 0.00000 1.94527 A8 1.88521 0.00000 0.00000 -0.00001 -0.00001 1.88521 A9 1.86061 0.00000 0.00000 0.00000 0.00000 1.86062 A10 1.96226 0.00000 0.00001 0.00001 0.00002 1.96228 A11 1.91940 0.00000 -0.00001 0.00000 -0.00001 1.91939 A12 1.88728 0.00000 0.00000 -0.00001 -0.00001 1.88727 A13 1.94527 0.00000 0.00000 0.00000 0.00000 1.94527 A14 1.88521 0.00000 0.00000 -0.00001 -0.00001 1.88521 A15 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A16 1.96226 0.00000 0.00001 0.00001 0.00002 1.96228 A17 1.91940 0.00000 -0.00001 0.00000 -0.00001 1.91939 A18 1.88729 0.00000 0.00000 -0.00001 -0.00001 1.88727 A19 1.91025 0.00000 0.00000 0.00000 0.00000 1.91025 A20 1.93557 0.00000 -0.00001 0.00000 -0.00001 1.93556 A21 1.93221 0.00000 0.00000 0.00001 0.00001 1.93223 A22 1.91411 0.00000 -0.00001 -0.00001 -0.00002 1.91410 A23 1.90550 0.00000 0.00001 -0.00001 0.00000 1.90550 A24 1.86558 0.00000 0.00001 0.00001 0.00002 1.86560 A25 1.57704 0.00000 0.00002 0.00000 0.00002 1.57706 A26 1.57703 0.00000 0.00002 0.00000 0.00002 1.57706 A27 2.11843 0.00000 0.00001 0.00000 0.00001 2.11844 A28 1.99961 0.00000 0.00000 0.00001 0.00001 1.99962 A29 2.16515 0.00000 0.00000 -0.00001 -0.00002 2.16513 A30 1.99961 0.00000 0.00000 0.00001 0.00001 1.99962 A31 2.11843 0.00000 0.00001 0.00000 0.00001 2.11844 A32 2.16515 0.00000 0.00000 -0.00001 -0.00002 2.16513 A33 1.96779 -0.00001 -0.00001 0.00000 -0.00002 1.96777 A34 2.12880 0.00000 -0.00001 0.00000 -0.00001 2.12878 A35 1.91599 0.00000 0.00000 0.00000 0.00000 1.91599 A36 2.23840 0.00000 0.00001 0.00000 0.00001 2.23841 A37 2.12880 0.00000 -0.00001 0.00000 -0.00001 2.12878 A38 1.91599 0.00000 0.00000 0.00000 0.00000 1.91599 A39 2.23840 0.00000 0.00001 0.00000 0.00001 2.23841 A40 1.96757 0.00000 0.00001 -0.00001 0.00000 1.96757 A41 1.91816 0.00000 -0.00001 -0.00001 -0.00002 1.91814 A42 1.91561 0.00000 0.00000 0.00001 0.00001 1.91562 A43 1.87898 0.00000 -0.00001 -0.00001 -0.00002 1.87896 A44 1.81202 0.00000 0.00000 0.00000 0.00000 1.81202 A45 1.97013 0.00000 0.00001 0.00003 0.00004 1.97017 A46 1.55191 0.00000 0.00001 -0.00001 -0.00001 1.55191 A47 1.96757 0.00000 0.00001 -0.00001 0.00000 1.96757 A48 1.91561 0.00000 0.00000 0.00000 0.00000 1.91562 A49 1.91816 0.00000 -0.00001 -0.00001 -0.00002 1.91813 A50 1.81202 0.00000 0.00000 0.00000 0.00000 1.81202 A51 1.87899 0.00000 -0.00001 -0.00002 -0.00003 1.87896 A52 1.97013 0.00000 0.00001 0.00003 0.00004 1.97017 A53 1.55192 0.00000 0.00001 -0.00001 -0.00001 1.55191 D1 3.11772 0.00000 0.00001 0.00001 0.00002 3.11774 D2 0.95388 0.00000 0.00000 -0.00001 -0.00001 0.95387 D3 -1.07084 0.00000 0.00000 0.00001 0.00001 -1.07083 D4 -1.03842 0.00000 0.00000 0.00000 0.00000 -1.03842 D5 3.08092 0.00000 -0.00002 -0.00001 -0.00003 3.08089 D6 1.05620 0.00000 -0.00002 0.00000 -0.00001 1.05619 D7 1.00025 0.00000 0.00001 0.00000 0.00001 1.00026 D8 -1.16359 0.00000 -0.00001 -0.00001 -0.00002 -1.16361 D9 3.09487 0.00000 -0.00001 0.00000 -0.00001 3.09487 D10 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D11 2.11411 0.00000 -0.00002 -0.00001 -0.00003 2.11409 D12 -2.10124 0.00000 -0.00001 0.00000 0.00000 -2.10124 D13 -2.11410 0.00000 0.00002 0.00001 0.00002 -2.11407 D14 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D15 2.06785 0.00000 0.00001 0.00001 0.00002 2.06787 D16 2.10125 0.00000 0.00001 -0.00001 0.00000 2.10125 D17 -2.06783 0.00000 -0.00001 -0.00002 -0.00003 -2.06785 D18 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D19 -0.53236 0.00000 0.00001 0.00002 0.00003 -0.53233 D20 1.57947 0.00000 0.00000 0.00001 0.00002 1.57948 D21 -2.59598 0.00000 0.00001 0.00003 0.00003 -2.59594 D22 -1.00786 0.00000 0.00000 0.00000 0.00000 -1.00785 D23 2.13307 0.00000 -0.00004 0.00000 -0.00005 2.13303 D24 3.12175 0.00000 0.00000 -0.00001 -0.00001 3.12174 D25 -0.02050 0.00000 -0.00005 -0.00001 -0.00006 -0.02056 D26 0.99938 0.00000 0.00000 0.00000 0.00000 0.99938 D27 -2.14287 0.00000 -0.00005 -0.00001 -0.00005 -2.14293 D28 3.08487 0.00000 0.00001 -0.00001 0.00000 3.08488 D29 -1.10222 0.00000 0.00000 -0.00004 -0.00004 -1.10227 D30 1.07435 0.00000 0.00000 -0.00001 -0.00001 1.07434 D31 -1.08707 0.00000 0.00000 0.00000 0.00000 -1.08707 D32 1.00901 0.00000 -0.00001 -0.00004 -0.00005 1.00897 D33 -3.09760 0.00000 -0.00001 0.00000 -0.00001 -3.09761 D34 1.06154 0.00000 0.00001 0.00000 0.00001 1.06156 D35 -3.12556 0.00000 0.00000 -0.00003 -0.00003 -3.12559 D36 -0.94899 0.00000 0.00000 0.00001 0.00001 -0.94898 D37 -3.11773 0.00000 -0.00001 -0.00001 -0.00002 -3.11775 D38 1.03841 0.00000 0.00000 0.00000 0.00000 1.03841 D39 -1.00026 0.00000 -0.00001 0.00000 -0.00001 -1.00027 D40 -0.95389 0.00000 0.00000 0.00001 0.00001 -0.95388 D41 -3.08093 0.00000 0.00002 0.00001 0.00003 -3.08090 D42 1.16358 0.00000 0.00001 0.00002 0.00002 1.16360 D43 1.07084 0.00000 0.00000 -0.00001 -0.00001 1.07083 D44 -1.05621 0.00000 0.00002 0.00000 0.00001 -1.05620 D45 -3.09488 0.00000 0.00000 0.00000 0.00000 -3.09488 D46 -2.13307 0.00000 0.00004 0.00000 0.00005 -2.13303 D47 1.00786 0.00000 0.00000 0.00000 0.00000 1.00785 D48 0.02050 0.00000 0.00005 0.00001 0.00006 0.02057 D49 -3.12175 0.00000 0.00001 0.00001 0.00001 -3.12174 D50 2.14287 0.00000 0.00005 0.00001 0.00006 2.14293 D51 -0.99939 0.00000 0.00000 0.00000 0.00001 -0.99938 D52 -3.08488 0.00000 -0.00001 0.00001 0.00000 -3.08488 D53 -1.07435 0.00000 0.00000 0.00001 0.00001 -1.07435 D54 1.10222 0.00000 0.00000 0.00004 0.00004 1.10226 D55 1.08707 0.00000 0.00000 0.00000 0.00000 1.08706 D56 3.09760 0.00000 0.00001 0.00000 0.00001 3.09760 D57 -1.00902 0.00000 0.00001 0.00004 0.00004 -1.00897 D58 -1.06155 0.00000 -0.00001 -0.00001 -0.00002 -1.06156 D59 0.94898 0.00000 0.00000 -0.00001 -0.00001 0.94898 D60 3.12555 0.00000 0.00000 0.00003 0.00003 3.12558 D61 -1.57947 0.00000 0.00000 -0.00001 -0.00001 -1.57948 D62 0.53236 0.00000 -0.00001 -0.00001 -0.00002 0.53233 D63 2.59597 0.00000 0.00000 -0.00003 -0.00003 2.59595 D64 -0.03449 0.00000 -0.00002 -0.00003 -0.00005 -0.03454 D65 0.03449 0.00000 0.00001 0.00004 0.00005 0.03454 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 -3.14091 0.00000 0.00005 0.00001 0.00005 -3.14086 D68 3.14091 0.00000 -0.00005 0.00000 -0.00005 3.14086 D69 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D70 -3.10068 0.00000 0.00008 -0.00007 0.00001 -3.10067 D71 0.04279 0.00000 0.00010 -0.00005 0.00005 0.04284 D72 3.10071 0.00000 -0.00009 0.00005 -0.00004 3.10067 D73 -0.04279 0.00000 -0.00010 0.00005 -0.00005 -0.04284 D74 -2.09642 0.00000 -0.00007 0.00003 -0.00004 -2.09646 D75 2.06828 0.00000 -0.00006 0.00006 0.00000 2.06828 D76 -0.02440 0.00000 -0.00006 0.00003 -0.00003 -0.02443 D77 1.04720 0.00000 -0.00005 0.00005 0.00000 1.04720 D78 -1.07129 0.00000 -0.00004 0.00008 0.00005 -1.07124 D79 3.11922 0.00000 -0.00004 0.00005 0.00001 3.11923 D80 2.09642 0.00000 0.00007 -0.00003 0.00004 2.09645 D81 0.02440 0.00000 0.00006 -0.00003 0.00003 0.02442 D82 -2.06828 0.00000 0.00006 -0.00006 -0.00001 -2.06829 D83 -1.04724 0.00000 0.00005 -0.00003 0.00003 -1.04721 D84 -3.11926 0.00000 0.00005 -0.00003 0.00002 -3.11924 D85 1.07125 0.00000 0.00004 -0.00006 -0.00002 1.07123 D86 0.57723 0.00000 0.00001 0.00003 0.00004 0.57726 D87 2.72628 0.00000 0.00001 -0.00001 0.00000 2.72628 D88 -1.56755 0.00000 0.00001 0.00001 0.00002 -1.56753 D89 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D90 2.10740 0.00000 0.00002 -0.00001 0.00001 2.10740 D91 -2.14619 0.00000 0.00001 -0.00001 0.00000 -2.14619 D92 -2.10739 0.00000 -0.00002 0.00001 0.00000 -2.10739 D93 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D94 2.02960 0.00000 -0.00001 0.00000 -0.00001 2.02959 D95 2.14620 0.00000 0.00000 0.00001 0.00001 2.14621 D96 -2.02959 0.00000 0.00001 0.00000 0.00001 -2.02958 D97 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D98 -0.57722 0.00000 -0.00001 -0.00003 -0.00003 -0.57726 D99 -2.72627 0.00000 -0.00001 0.00001 -0.00001 -2.72627 D100 1.56755 0.00000 -0.00001 -0.00001 -0.00002 1.56754 Item Value Threshold Converged? Maximum Force 0.000014 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000078 0.000060 NO RMS Displacement 0.000016 0.000040 YES Predicted change in Energy=-2.085340D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.361597 -0.776257 -0.515484 2 6 0 -1.040332 -1.290706 0.099997 3 6 0 -1.040667 1.290422 0.099734 4 6 0 -2.361800 0.775504 -0.515638 5 1 0 -2.470247 -1.163746 -1.524073 6 1 0 -3.195356 -1.159390 0.060419 7 1 0 -2.470559 1.162765 -1.524303 8 1 0 -3.195656 1.158532 0.060195 9 1 0 -1.016530 2.371047 0.137414 10 1 0 -1.015915 -2.371317 0.137897 11 6 0 -0.884824 0.660998 1.468020 12 1 0 -0.784812 1.263027 2.352932 13 6 0 -0.884654 -0.660963 1.468155 14 1 0 -0.784486 -1.262786 2.353190 15 8 0 2.187571 0.000272 -0.040479 16 6 0 1.475544 -1.129146 -0.278976 17 8 0 1.922368 -2.198662 -0.086185 18 6 0 1.475247 1.129451 -0.279217 19 8 0 1.921792 2.199125 -0.086659 20 6 0 0.101653 -0.767584 -0.803700 21 1 0 0.007985 -1.189254 -1.798057 22 6 0 0.101450 0.767416 -0.803859 23 1 0 0.007663 1.188856 -1.798302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545709 0.000000 3 C 2.528737 2.581128 0.000000 4 C 1.551761 2.528737 1.545709 0.000000 5 H 1.085912 2.167574 3.271603 2.188468 0.000000 6 H 1.083333 2.159384 3.262792 2.184141 1.742532 7 H 2.188468 3.271608 2.167576 1.085912 2.326511 8 H 2.184141 3.262787 2.159384 1.083333 2.903291 9 H 3.484394 3.662022 1.081551 2.186775 4.167564 10 H 2.186775 1.081551 3.662022 3.484394 2.517033 11 C 2.860218 2.388477 1.514157 2.475777 3.846541 12 H 3.856519 3.415049 2.267844 3.309571 4.874534 13 C 2.475778 1.514157 2.388477 2.860216 3.423496 14 H 3.309573 2.267844 3.415050 3.856516 4.229038 15 O 4.639349 3.479327 3.479320 4.639347 5.025063 16 C 3.860585 2.549383 3.511274 4.290560 4.137720 17 O 4.534302 3.104294 4.581250 5.232991 4.736416 18 C 4.290561 3.511282 2.549380 3.860584 4.730258 19 O 5.232993 4.581260 3.104295 4.534301 5.715336 20 C 2.480070 1.547403 2.521205 2.921079 2.700102 21 H 2.725891 2.170684 3.293945 3.334780 2.493462 22 C 2.921076 2.521207 1.547400 2.480068 3.295712 23 H 3.334769 3.293943 2.170680 2.725884 3.427823 6 7 8 9 10 6 H 0.000000 7 H 2.903287 0.000000 8 H 2.317922 1.742532 0.000000 9 H 4.149361 2.517032 2.494944 0.000000 10 H 2.494943 4.167570 4.149355 4.742365 0.000000 11 C 3.260937 3.423496 2.751265 2.170744 3.313812 12 H 4.115148 4.229036 3.328623 2.487956 4.262423 13 C 2.751272 3.846542 3.260927 3.313812 2.170744 14 H 3.328631 4.874535 4.115136 4.262423 2.487956 15 O 5.507350 5.025068 5.507344 3.989798 3.989809 16 C 4.683312 4.730267 5.212352 4.316846 2.814985 17 O 5.224240 5.715346 6.122610 5.437772 2.951869 18 C 5.212358 4.137721 4.683309 2.814977 4.316856 19 O 6.122619 4.736414 5.224240 2.951864 5.437784 20 C 3.430814 3.295723 3.915161 3.462229 2.169683 21 H 3.703542 3.427844 4.385034 4.179883 2.488687 22 C 3.915161 2.700106 3.430812 2.169679 3.462232 23 H 4.385024 2.493460 3.703537 2.488683 4.179882 11 12 13 14 15 11 C 0.000000 12 H 1.074947 0.000000 13 C 1.321961 2.120032 0.000000 14 H 2.120032 2.525813 1.074947 0.000000 15 O 3.485935 4.019706 3.485940 4.019713 0.000000 16 C 3.439178 4.214100 2.973583 3.471872 1.356262 17 O 4.298085 5.026073 3.558071 3.762111 2.215340 18 C 2.973587 3.471876 3.439190 4.214114 1.356262 19 O 3.558084 3.762126 4.298104 5.026096 2.215340 20 C 2.859142 3.856621 2.479011 3.316085 2.350141 21 H 3.858471 4.885992 3.426958 4.226851 3.042145 22 C 2.479011 3.316085 2.859146 3.856625 2.350141 23 H 3.426956 4.226850 3.858472 4.885993 3.042150 16 17 18 19 20 16 C 0.000000 17 O 1.175026 0.000000 18 C 2.258596 3.363556 0.000000 19 O 3.363556 4.397787 1.175026 0.000000 20 C 1.514476 2.424421 2.400121 3.553648 0.000000 21 H 2.113042 2.759397 3.136259 4.251194 1.084124 22 C 2.400121 3.553648 1.514476 2.424420 1.534999 23 H 3.136265 4.251202 2.113043 2.759394 2.196753 21 22 23 21 H 0.000000 22 C 2.196752 0.000000 23 H 2.378109 1.084124 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 -2.347087 -0.775870 -0.580971 2 6 0 -1.054258 -1.290563 0.092006 3 6 0 -1.054247 1.290565 0.092021 4 6 0 -2.347083 0.775890 -0.580959 5 1 0 -2.411292 -1.163236 -1.593409 6 1 0 -3.205435 -1.158953 -0.042365 7 1 0 -2.411293 1.163274 -1.593389 8 1 0 -3.205425 1.158969 -0.042340 9 1 0 -1.031652 2.371183 0.130849 10 1 0 -1.031672 -2.371182 0.130822 11 6 0 -0.958857 0.660973 1.465769 12 1 0 -0.897811 1.262893 2.354293 13 6 0 -0.958864 -0.660988 1.465762 14 1 0 -0.897824 -1.262920 2.354279 15 8 0 2.176867 -0.000004 0.093878 16 6 0 1.475880 -1.129300 -0.175853 17 8 0 1.913648 -2.198897 0.036295 18 6 0 1.475887 1.129296 -0.175851 19 8 0 1.913663 2.198890 0.036294 20 6 0 0.126462 -0.767497 -0.760495 21 1 0 0.076594 -1.189048 -1.758059 22 6 0 0.126464 0.767502 -0.760489 23 1 0 0.076590 1.189062 -1.758049 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3149238 0.9044753 0.6749806 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 837.9455244528 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.04D-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 0.000001 -0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RHF) = -609.114281965 A.U. after 8 cycles NFock= 8 Conv=0.70D-09 -V/T= 2.0012 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 -0.000000363 -0.000000645 -0.000000475 2 6 0.000001756 0.000001978 0.000000395 3 6 0.000000639 -0.000001439 0.000001118 4 6 -0.000000575 0.000000707 -0.000000299 5 1 -0.000000128 0.000000743 0.000000082 6 1 -0.000000202 0.000000344 -0.000000033 7 1 0.000000003 -0.000000789 0.000000095 8 1 -0.000000206 -0.000000313 -0.000000077 9 1 -0.000000163 -0.000000219 -0.000000398 10 1 0.000000010 0.000000287 -0.000000527 11 6 -0.000000016 0.000001586 -0.000000997 12 1 0.000000067 -0.000000268 0.000000838 13 6 0.000000170 -0.000001549 -0.000001171 14 1 0.000000029 0.000000273 0.000000838 15 8 0.000002568 0.000000016 0.000001531 16 6 -0.000000956 -0.000001525 -0.000000614 17 8 0.000000754 -0.000001309 0.000000074 18 6 -0.000000686 0.000001484 -0.000000906 19 8 0.000000690 0.000001318 0.000000213 20 6 -0.000002468 0.000001594 0.000000950 21 1 0.000000261 -0.000000901 -0.000000415 22 6 -0.000001734 -0.000002220 0.000000349 23 1 0.000000549 0.000000847 -0.000000572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002568 RMS 0.000000964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002277 RMS 0.000000426 Search for a local minimum. Step number 22 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 12 13 14 15 16 17 18 19 20 21 22 DE= -2.31D-09 DEPred=-2.09D-09 R= 1.11D+00 Trust test= 1.11D+00 RLast= 2.93D-04 DXMaxT set to 1.63D+00 ITU= 0 0 0 0 1 1 0 1 1 1 1 1 1 -1 0 0 1 0 1 1 ITU= 1 0 Eigenvalues --- 0.00740 0.00839 0.00849 0.01455 0.01479 Eigenvalues --- 0.02091 0.02153 0.02260 0.02669 0.03169 Eigenvalues --- 0.03468 0.04062 0.04206 0.04405 0.04744 Eigenvalues --- 0.04841 0.05028 0.05180 0.05335 0.05476 Eigenvalues --- 0.05680 0.05948 0.06185 0.06372 0.06667 Eigenvalues --- 0.07189 0.08676 0.08741 0.08987 0.09577 Eigenvalues --- 0.09825 0.12077 0.15624 0.15936 0.16002 Eigenvalues --- 0.17691 0.20365 0.23359 0.24768 0.24945 Eigenvalues --- 0.25522 0.28290 0.28727 0.29962 0.30266 Eigenvalues --- 0.30951 0.31092 0.31583 0.31859 0.33474 Eigenvalues --- 0.33571 0.33615 0.33662 0.33792 0.34448 Eigenvalues --- 0.37500 0.38790 0.39672 0.41549 0.43099 Eigenvalues --- 0.61881 0.95132 1.10474 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.05655 -0.04535 -0.00315 -0.01060 0.00255 Iteration 1 RMS(Cart)= 0.00000356 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92097 0.00000 0.00000 0.00000 0.00000 2.92097 R2 2.93240 0.00000 0.00000 0.00000 0.00000 2.93240 R3 2.05208 0.00000 0.00000 0.00000 0.00000 2.05207 R4 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R5 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R6 2.86134 0.00000 0.00000 0.00000 0.00000 2.86134 R7 2.92417 0.00000 0.00000 0.00000 -0.00001 2.92416 R8 2.92097 0.00000 0.00000 0.00000 0.00000 2.92097 R9 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R10 2.86134 0.00000 0.00000 0.00000 0.00000 2.86134 R11 2.92416 0.00000 0.00000 0.00000 0.00000 2.92416 R12 2.05208 0.00000 0.00000 0.00000 0.00000 2.05207 R13 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R14 4.71196 0.00000 0.00000 0.00001 0.00000 4.71196 R15 4.71196 0.00000 0.00000 0.00001 0.00001 4.71196 R16 2.03135 0.00000 0.00000 0.00000 0.00000 2.03136 R17 2.49814 0.00000 0.00000 0.00000 0.00000 2.49815 R18 2.03135 0.00000 0.00000 0.00000 0.00000 2.03136 R19 2.56296 0.00000 0.00000 0.00000 0.00001 2.56297 R20 2.56296 0.00000 0.00000 0.00000 0.00001 2.56297 R21 2.22048 0.00000 0.00000 0.00000 0.00000 2.22048 R22 2.86195 0.00000 0.00000 0.00000 0.00000 2.86195 R23 2.22048 0.00000 0.00000 0.00000 0.00000 2.22048 R24 2.86194 0.00000 0.00000 0.00000 0.00000 2.86195 R25 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R26 2.90073 0.00000 0.00000 0.00000 0.00000 2.90072 R27 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 A1 1.91025 0.00000 0.00000 0.00000 0.00000 1.91025 A2 1.91410 0.00000 0.00000 0.00000 0.00000 1.91410 A3 1.90550 0.00000 0.00000 0.00000 0.00000 1.90550 A4 1.93556 0.00000 0.00000 0.00000 -0.00001 1.93555 A5 1.93223 0.00000 0.00000 0.00000 0.00000 1.93223 A6 1.86560 0.00000 0.00000 0.00000 0.00000 1.86560 A7 1.94527 0.00000 0.00000 0.00000 0.00000 1.94527 A8 1.88521 0.00000 0.00000 0.00000 0.00000 1.88521 A9 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A10 1.96228 0.00000 0.00000 0.00000 0.00000 1.96228 A11 1.91939 0.00000 0.00000 0.00000 0.00000 1.91938 A12 1.88727 0.00000 0.00000 0.00000 0.00000 1.88727 A13 1.94527 0.00000 0.00000 0.00000 0.00000 1.94527 A14 1.88521 0.00000 0.00000 0.00000 0.00000 1.88521 A15 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A16 1.96228 0.00000 0.00000 0.00000 0.00000 1.96228 A17 1.91939 0.00000 0.00000 0.00000 0.00000 1.91938 A18 1.88727 0.00000 0.00000 0.00000 0.00000 1.88727 A19 1.91025 0.00000 0.00000 0.00000 0.00000 1.91025 A20 1.93556 0.00000 0.00000 0.00000 -0.00001 1.93555 A21 1.93223 0.00000 0.00000 0.00000 0.00000 1.93223 A22 1.91410 0.00000 0.00000 0.00000 0.00000 1.91410 A23 1.90550 0.00000 0.00000 0.00000 0.00000 1.90550 A24 1.86560 0.00000 0.00000 0.00000 0.00000 1.86560 A25 1.57706 0.00000 0.00000 0.00000 0.00000 1.57706 A26 1.57706 0.00000 0.00000 0.00000 0.00000 1.57706 A27 2.11844 0.00000 0.00000 0.00000 0.00001 2.11844 A28 1.99962 0.00000 0.00000 0.00000 0.00000 1.99961 A29 2.16513 0.00000 0.00000 0.00000 0.00000 2.16513 A30 1.99962 0.00000 0.00000 0.00000 0.00000 1.99961 A31 2.11844 0.00000 0.00000 0.00000 0.00001 2.11844 A32 2.16513 0.00000 0.00000 0.00000 0.00000 2.16513 A33 1.96777 0.00000 0.00000 0.00000 0.00000 1.96777 A34 2.12878 0.00000 0.00000 0.00000 0.00000 2.12878 A35 1.91599 0.00000 0.00000 0.00000 0.00000 1.91599 A36 2.23841 0.00000 0.00000 0.00000 0.00000 2.23841 A37 2.12878 0.00000 0.00000 0.00000 0.00000 2.12878 A38 1.91599 0.00000 0.00000 0.00000 0.00000 1.91599 A39 2.23841 0.00000 0.00000 0.00000 0.00000 2.23841 A40 1.96757 0.00000 0.00000 0.00000 0.00000 1.96757 A41 1.91814 0.00000 0.00000 0.00000 0.00000 1.91814 A42 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A43 1.87896 0.00000 0.00000 0.00000 0.00000 1.87895 A44 1.81202 0.00000 0.00000 0.00000 0.00000 1.81202 A45 1.97017 0.00000 0.00000 0.00000 0.00001 1.97018 A46 1.55191 0.00000 0.00000 0.00000 0.00000 1.55190 A47 1.96757 0.00000 0.00000 0.00000 0.00000 1.96757 A48 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A49 1.91813 0.00000 0.00000 0.00000 0.00000 1.91813 A50 1.81202 0.00000 0.00000 0.00000 0.00000 1.81202 A51 1.87896 0.00000 0.00000 0.00000 -0.00001 1.87895 A52 1.97017 0.00000 0.00000 0.00000 0.00001 1.97018 A53 1.55191 0.00000 0.00000 0.00000 0.00000 1.55191 D1 3.11774 0.00000 0.00000 0.00000 0.00000 3.11774 D2 0.95387 0.00000 0.00000 0.00000 0.00000 0.95387 D3 -1.07083 0.00000 0.00000 0.00000 0.00000 -1.07084 D4 -1.03842 0.00000 0.00000 0.00000 0.00000 -1.03842 D5 3.08089 0.00000 0.00000 0.00000 0.00000 3.08089 D6 1.05619 0.00000 0.00000 0.00000 -0.00001 1.05618 D7 1.00026 0.00000 0.00000 0.00000 0.00000 1.00026 D8 -1.16361 0.00000 0.00000 0.00000 0.00000 -1.16361 D9 3.09487 0.00000 0.00000 0.00000 0.00000 3.09487 D10 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.11409 0.00000 0.00000 0.00000 0.00000 2.11408 D12 -2.10124 0.00000 0.00000 0.00000 0.00000 -2.10125 D13 -2.11407 0.00000 0.00000 0.00000 0.00000 -2.11407 D14 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D15 2.06787 0.00000 0.00000 0.00000 0.00000 2.06786 D16 2.10125 0.00000 0.00000 0.00000 0.00000 2.10126 D17 -2.06785 0.00000 0.00000 0.00000 0.00000 -2.06785 D18 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D19 -0.53233 0.00000 0.00000 0.00001 0.00001 -0.53232 D20 1.57948 0.00000 0.00000 0.00000 0.00001 1.57949 D21 -2.59594 0.00000 0.00000 0.00000 0.00000 -2.59594 D22 -1.00785 0.00000 0.00000 0.00000 0.00000 -1.00786 D23 2.13303 0.00000 -0.00001 0.00000 -0.00001 2.13302 D24 3.12174 0.00000 0.00000 0.00000 0.00000 3.12174 D25 -0.02056 0.00000 -0.00001 0.00001 0.00000 -0.02057 D26 0.99938 0.00000 0.00000 0.00000 0.00000 0.99938 D27 -2.14293 0.00000 -0.00001 0.00001 0.00000 -2.14293 D28 3.08488 0.00000 0.00000 0.00000 0.00000 3.08488 D29 -1.10227 0.00000 0.00000 0.00000 0.00000 -1.10227 D30 1.07434 0.00000 0.00000 0.00000 0.00000 1.07434 D31 -1.08707 0.00000 0.00000 0.00000 0.00000 -1.08707 D32 1.00897 0.00000 0.00000 -0.00001 -0.00001 1.00896 D33 -3.09761 0.00000 0.00000 0.00000 0.00000 -3.09761 D34 1.06156 0.00000 0.00000 0.00000 0.00000 1.06155 D35 -3.12559 0.00000 0.00000 -0.00001 -0.00001 -3.12560 D36 -0.94898 0.00000 0.00000 0.00000 0.00000 -0.94898 D37 -3.11775 0.00000 0.00000 0.00000 0.00000 -3.11775 D38 1.03841 0.00000 0.00000 0.00000 0.00000 1.03842 D39 -1.00027 0.00000 0.00000 0.00000 0.00000 -1.00027 D40 -0.95388 0.00000 0.00000 0.00000 0.00000 -0.95388 D41 -3.08090 0.00000 0.00000 0.00000 0.00001 -3.08090 D42 1.16360 0.00000 0.00000 0.00000 0.00000 1.16360 D43 1.07083 0.00000 0.00000 0.00000 0.00000 1.07083 D44 -1.05620 0.00000 0.00000 0.00001 0.00001 -1.05619 D45 -3.09488 0.00000 0.00000 0.00000 0.00000 -3.09487 D46 -2.13303 0.00000 0.00001 0.00000 0.00001 -2.13302 D47 1.00785 0.00000 0.00000 0.00000 0.00000 1.00786 D48 0.02057 0.00000 0.00001 -0.00001 0.00000 0.02057 D49 -3.12174 0.00000 0.00000 0.00000 0.00000 -3.12174 D50 2.14293 0.00000 0.00001 -0.00001 0.00000 2.14293 D51 -0.99938 0.00000 0.00000 0.00000 0.00000 -0.99938 D52 -3.08488 0.00000 0.00000 0.00000 0.00000 -3.08489 D53 -1.07435 0.00000 0.00000 0.00000 0.00000 -1.07435 D54 1.10226 0.00000 0.00000 0.00000 0.00001 1.10227 D55 1.08706 0.00000 0.00000 0.00000 0.00000 1.08707 D56 3.09760 0.00000 0.00000 0.00000 0.00000 3.09761 D57 -1.00897 0.00000 0.00000 0.00001 0.00001 -1.00896 D58 -1.06156 0.00000 0.00000 0.00000 0.00000 -1.06156 D59 0.94898 0.00000 0.00000 0.00000 0.00000 0.94898 D60 3.12558 0.00000 0.00000 0.00001 0.00001 3.12559 D61 -1.57948 0.00000 0.00000 0.00000 0.00000 -1.57948 D62 0.53233 0.00000 0.00000 -0.00001 -0.00001 0.53232 D63 2.59595 0.00000 0.00000 0.00000 0.00000 2.59595 D64 -0.03454 0.00000 0.00000 -0.00001 -0.00001 -0.03456 D65 0.03454 0.00000 0.00000 0.00001 0.00001 0.03455 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 -3.14086 0.00000 0.00001 0.00000 0.00000 -3.14086 D68 3.14086 0.00000 -0.00001 0.00000 0.00000 3.14086 D69 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D70 -3.10067 0.00000 0.00001 -0.00002 -0.00002 -3.10068 D71 0.04284 0.00000 0.00001 -0.00002 -0.00002 0.04283 D72 3.10067 0.00000 -0.00001 0.00002 0.00001 3.10068 D73 -0.04284 0.00000 -0.00001 0.00002 0.00002 -0.04282 D74 -2.09646 0.00000 0.00000 0.00001 0.00001 -2.09645 D75 2.06828 0.00000 0.00000 0.00002 0.00002 2.06829 D76 -0.02443 0.00000 0.00000 0.00001 0.00001 -0.02442 D77 1.04720 0.00000 0.00000 0.00001 0.00001 1.04721 D78 -1.07124 0.00000 0.00000 0.00002 0.00002 -1.07123 D79 3.11923 0.00000 0.00000 0.00001 0.00001 3.11924 D80 2.09645 0.00000 0.00000 -0.00001 -0.00001 2.09644 D81 0.02442 0.00000 0.00000 -0.00001 -0.00001 0.02441 D82 -2.06829 0.00000 0.00000 -0.00001 -0.00001 -2.06830 D83 -1.04721 0.00000 0.00000 -0.00001 -0.00001 -1.04722 D84 -3.11924 0.00000 0.00000 -0.00001 -0.00001 -3.11925 D85 1.07123 0.00000 0.00000 -0.00001 -0.00001 1.07122 D86 0.57726 0.00000 0.00000 0.00000 0.00001 0.57727 D87 2.72628 0.00000 0.00000 0.00000 0.00000 2.72628 D88 -1.56753 0.00000 0.00000 0.00000 0.00000 -1.56753 D89 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D90 2.10740 0.00000 0.00000 0.00000 0.00000 2.10740 D91 -2.14619 0.00000 0.00000 0.00000 0.00000 -2.14620 D92 -2.10739 0.00000 0.00000 0.00000 0.00000 -2.10739 D93 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D94 2.02959 0.00000 0.00000 0.00000 0.00000 2.02959 D95 2.14621 0.00000 0.00000 0.00000 0.00000 2.14621 D96 -2.02958 0.00000 0.00000 0.00000 0.00000 -2.02958 D97 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D98 -0.57726 0.00000 0.00000 0.00000 -0.00001 -0.57726 D99 -2.72627 0.00000 0.00000 0.00000 0.00000 -2.72628 D100 1.56754 0.00000 0.00000 0.00000 0.00000 1.56753 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000022 0.000060 YES RMS Displacement 0.000004 0.000040 YES Predicted change in Energy=-8.474490D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5457 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5518 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0859 -DE/DX = 0.0 ! ! R4 R(1,6) 1.0833 -DE/DX = 0.0 ! ! R5 R(2,10) 1.0816 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5142 -DE/DX = 0.0 ! ! R7 R(2,20) 1.5474 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5457 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0816 -DE/DX = 0.0 ! ! R10 R(3,11) 1.5142 -DE/DX = 0.0 ! ! R11 R(3,22) 1.5474 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0859 -DE/DX = 0.0 ! ! R13 R(4,8) 1.0833 -DE/DX = 0.0 ! ! R14 R(5,21) 2.4935 -DE/DX = 0.0 ! ! R15 R(7,23) 2.4935 -DE/DX = 0.0 ! ! R16 R(11,12) 1.0749 -DE/DX = 0.0 ! ! R17 R(11,13) 1.322 -DE/DX = 0.0 ! ! R18 R(13,14) 1.0749 -DE/DX = 0.0 ! ! R19 R(15,16) 1.3563 -DE/DX = 0.0 ! ! R20 R(15,18) 1.3563 -DE/DX = 0.0 ! ! R21 R(16,17) 1.175 -DE/DX = 0.0 ! ! R22 R(16,20) 1.5145 -DE/DX = 0.0 ! ! R23 R(18,19) 1.175 -DE/DX = 0.0 ! ! R24 R(18,22) 1.5145 -DE/DX = 0.0 ! ! R25 R(20,21) 1.0841 -DE/DX = 0.0 ! ! R26 R(20,22) 1.535 -DE/DX = 0.0 ! ! R27 R(22,23) 1.0841 -DE/DX = 0.0 ! ! A1 A(2,1,4) 109.4495 -DE/DX = 0.0 ! ! A2 A(2,1,5) 109.6697 -DE/DX = 0.0 ! ! A3 A(2,1,6) 109.177 -DE/DX = 0.0 ! ! A4 A(4,1,5) 110.8994 -DE/DX = 0.0 ! ! A5 A(4,1,6) 110.7085 -DE/DX = 0.0 ! ! A6 A(5,1,6) 106.8908 -DE/DX = 0.0 ! ! A7 A(1,2,10) 111.456 -DE/DX = 0.0 ! ! A8 A(1,2,13) 108.0144 -DE/DX = 0.0 ! ! A9 A(1,2,20) 106.6055 -DE/DX = 0.0 ! ! A10 A(10,2,13) 112.4302 -DE/DX = 0.0 ! ! A11 A(10,2,20) 109.9728 -DE/DX = 0.0 ! ! A12 A(13,2,20) 108.1326 -DE/DX = 0.0 ! ! A13 A(4,3,9) 111.456 -DE/DX = 0.0 ! ! A14 A(4,3,11) 108.0143 -DE/DX = 0.0 ! ! A15 A(4,3,22) 106.6055 -DE/DX = 0.0 ! ! A16 A(9,3,11) 112.4302 -DE/DX = 0.0 ! ! A17 A(9,3,22) 109.9728 -DE/DX = 0.0 ! ! A18 A(11,3,22) 108.1328 -DE/DX = 0.0 ! ! A19 A(1,4,3) 109.4495 -DE/DX = 0.0 ! ! A20 A(1,4,7) 110.8994 -DE/DX = 0.0 ! ! A21 A(1,4,8) 110.7084 -DE/DX = 0.0 ! ! A22 A(3,4,7) 109.6698 -DE/DX = 0.0 ! ! A23 A(3,4,8) 109.1769 -DE/DX = 0.0 ! ! A24 A(7,4,8) 106.8908 -DE/DX = 0.0 ! ! A25 A(1,5,21) 90.3589 -DE/DX = 0.0 ! ! A26 A(4,7,23) 90.3586 -DE/DX = 0.0 ! ! A27 A(3,11,12) 121.3774 -DE/DX = 0.0 ! ! A28 A(3,11,13) 114.5696 -DE/DX = 0.0 ! ! A29 A(12,11,13) 124.053 -DE/DX = 0.0 ! ! A30 A(2,13,11) 114.5696 -DE/DX = 0.0 ! ! A31 A(2,13,14) 121.3774 -DE/DX = 0.0 ! ! A32 A(11,13,14) 124.053 -DE/DX = 0.0 ! ! A33 A(16,15,18) 112.7448 -DE/DX = 0.0 ! ! A34 A(15,16,17) 121.9702 -DE/DX = 0.0 ! ! A35 A(15,16,20) 109.7781 -DE/DX = 0.0 ! ! A36 A(17,16,20) 128.2516 -DE/DX = 0.0 ! ! A37 A(15,18,19) 121.9702 -DE/DX = 0.0 ! ! A38 A(15,18,22) 109.7781 -DE/DX = 0.0 ! ! A39 A(19,18,22) 128.2516 -DE/DX = 0.0 ! ! A40 A(2,20,16) 112.7333 -DE/DX = 0.0 ! ! A41 A(2,20,21) 109.9012 -DE/DX = 0.0 ! ! A42 A(2,20,22) 109.7568 -DE/DX = 0.0 ! ! A43 A(16,20,21) 107.6563 -DE/DX = 0.0 ! ! A44 A(16,20,22) 103.8212 -DE/DX = 0.0 ! ! A45 A(21,20,22) 112.8826 -DE/DX = 0.0 ! ! A46 A(5,21,20) 88.9176 -DE/DX = 0.0 ! ! A47 A(3,22,18) 112.7333 -DE/DX = 0.0 ! ! A48 A(3,22,20) 109.7568 -DE/DX = 0.0 ! ! A49 A(3,22,23) 109.901 -DE/DX = 0.0 ! ! A50 A(18,22,20) 103.8212 -DE/DX = 0.0 ! ! A51 A(18,22,23) 107.6564 -DE/DX = 0.0 ! ! A52 A(20,22,23) 112.8826 -DE/DX = 0.0 ! ! A53 A(7,23,22) 88.918 -DE/DX = 0.0 ! ! D1 D(4,1,2,10) 178.6333 -DE/DX = 0.0 ! ! D2 D(4,1,2,13) 54.6528 -DE/DX = 0.0 ! ! D3 D(4,1,2,20) -61.3543 -DE/DX = 0.0 ! ! D4 D(5,1,2,10) -59.4972 -DE/DX = 0.0 ! ! D5 D(5,1,2,13) 176.5222 -DE/DX = 0.0 ! ! D6 D(5,1,2,20) 60.5152 -DE/DX = 0.0 ! ! D7 D(6,1,2,10) 57.3106 -DE/DX = 0.0 ! ! D8 D(6,1,2,13) -66.67 -DE/DX = 0.0 ! ! D9 D(6,1,2,20) 177.3229 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.0003 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 121.1282 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -120.3923 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -121.1275 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) 0.0004 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 118.48 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 120.393 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -118.4791 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) 0.0004 -DE/DX = 0.0 ! ! D19 D(2,1,5,21) -30.5002 -DE/DX = 0.0 ! ! D20 D(4,1,5,21) 90.4977 -DE/DX = 0.0 ! ! D21 D(6,1,5,21) -148.7366 -DE/DX = 0.0 ! ! D22 D(1,2,13,11) -57.7458 -DE/DX = 0.0 ! ! D23 D(1,2,13,14) 122.2135 -DE/DX = 0.0 ! ! D24 D(10,2,13,11) 178.8624 -DE/DX = 0.0 ! ! D25 D(10,2,13,14) -1.1783 -DE/DX = 0.0 ! ! D26 D(20,2,13,11) 57.26 -DE/DX = 0.0 ! ! D27 D(20,2,13,14) -122.7807 -DE/DX = 0.0 ! ! D28 D(1,2,20,16) 176.7504 -DE/DX = 0.0 ! ! D29 D(1,2,20,21) -63.1554 -DE/DX = 0.0 ! ! D30 D(1,2,20,22) 61.5551 -DE/DX = 0.0 ! ! D31 D(10,2,20,16) -62.2846 -DE/DX = 0.0 ! ! D32 D(10,2,20,21) 57.8096 -DE/DX = 0.0 ! ! D33 D(10,2,20,22) -177.4799 -DE/DX = 0.0 ! ! D34 D(13,2,20,16) 60.8226 -DE/DX = 0.0 ! ! D35 D(13,2,20,21) -179.0832 -DE/DX = 0.0 ! ! D36 D(13,2,20,22) -54.3727 -DE/DX = 0.0 ! ! D37 D(9,3,4,1) -178.6337 -DE/DX = 0.0 ! ! D38 D(9,3,4,7) 59.4968 -DE/DX = 0.0 ! ! D39 D(9,3,4,8) -57.311 -DE/DX = 0.0 ! ! D40 D(11,3,4,1) -54.6531 -DE/DX = 0.0 ! ! D41 D(11,3,4,7) -176.5227 -DE/DX = 0.0 ! ! D42 D(11,3,4,8) 66.6695 -DE/DX = 0.0 ! ! D43 D(22,3,4,1) 61.354 -DE/DX = 0.0 ! ! D44 D(22,3,4,7) -60.5155 -DE/DX = 0.0 ! ! D45 D(22,3,4,8) -177.3233 -DE/DX = 0.0 ! ! D46 D(4,3,11,12) -122.2134 -DE/DX = 0.0 ! ! D47 D(4,3,11,13) 57.7457 -DE/DX = 0.0 ! ! D48 D(9,3,11,12) 1.1783 -DE/DX = 0.0 ! ! D49 D(9,3,11,13) -178.8626 -DE/DX = 0.0 ! ! D50 D(22,3,11,12) 122.7807 -DE/DX = 0.0 ! ! D51 D(22,3,11,13) -57.2602 -DE/DX = 0.0 ! ! D52 D(4,3,22,18) -176.7508 -DE/DX = 0.0 ! ! D53 D(4,3,22,20) -61.5555 -DE/DX = 0.0 ! ! D54 D(4,3,22,23) 63.155 -DE/DX = 0.0 ! ! D55 D(9,3,22,18) 62.2842 -DE/DX = 0.0 ! ! D56 D(9,3,22,20) 177.4795 -DE/DX = 0.0 ! ! D57 D(9,3,22,23) -57.81 -DE/DX = 0.0 ! ! D58 D(11,3,22,18) -60.823 -DE/DX = 0.0 ! ! D59 D(11,3,22,20) 54.3723 -DE/DX = 0.0 ! ! D60 D(11,3,22,23) 179.0828 -DE/DX = 0.0 ! ! D61 D(1,4,7,23) -90.4975 -DE/DX = 0.0 ! ! D62 D(3,4,7,23) 30.5004 -DE/DX = 0.0 ! ! D63 D(8,4,7,23) 148.7368 -DE/DX = 0.0 ! ! D64 D(1,5,21,20) -1.9793 -DE/DX = 0.0 ! ! D65 D(4,7,23,22) 1.9788 -DE/DX = 0.0 ! ! D66 D(3,11,13,2) 0.0001 -DE/DX = 0.0 ! ! D67 D(3,11,13,14) -179.958 -DE/DX = 0.0 ! ! D68 D(12,11,13,2) 179.958 -DE/DX = 0.0 ! ! D69 D(12,11,13,14) -0.0001 -DE/DX = 0.0 ! ! D70 D(18,15,16,17) -177.6551 -DE/DX = 0.0 ! ! D71 D(18,15,16,20) 2.4547 -DE/DX = 0.0 ! ! D72 D(16,15,18,19) 177.6553 -DE/DX = 0.0 ! ! D73 D(16,15,18,22) -2.4545 -DE/DX = 0.0 ! ! D74 D(15,16,20,2) -120.1184 -DE/DX = 0.0 ! ! D75 D(15,16,20,21) 118.5037 -DE/DX = 0.0 ! ! D76 D(15,16,20,22) -1.3999 -DE/DX = 0.0 ! ! D77 D(17,16,20,2) 60.0002 -DE/DX = 0.0 ! ! D78 D(17,16,20,21) -61.3777 -DE/DX = 0.0 ! ! D79 D(17,16,20,22) 178.7187 -DE/DX = 0.0 ! ! D80 D(15,18,22,3) 120.1179 -DE/DX = 0.0 ! ! D81 D(15,18,22,20) 1.3993 -DE/DX = 0.0 ! ! D82 D(15,18,22,23) -118.5043 -DE/DX = 0.0 ! ! D83 D(19,18,22,3) -60.0008 -DE/DX = 0.0 ! ! D84 D(19,18,22,20) -178.7193 -DE/DX = 0.0 ! ! D85 D(19,18,22,23) 61.377 -DE/DX = 0.0 ! ! D86 D(2,20,21,5) 33.0748 -DE/DX = 0.0 ! ! D87 D(16,20,21,5) 156.2043 -DE/DX = 0.0 ! ! D88 D(22,20,21,5) -89.8131 -DE/DX = 0.0 ! ! D89 D(2,20,22,3) 0.0003 -DE/DX = 0.0 ! ! D90 D(2,20,22,18) 120.7453 -DE/DX = 0.0 ! ! D91 D(2,20,22,23) -122.9678 -DE/DX = 0.0 ! ! D92 D(16,20,22,3) -120.7447 -DE/DX = 0.0 ! ! D93 D(16,20,22,18) 0.0003 -DE/DX = 0.0 ! ! D94 D(16,20,22,23) 116.2872 -DE/DX = 0.0 ! ! D95 D(21,20,22,3) 122.9686 -DE/DX = 0.0 ! ! D96 D(21,20,22,18) -116.2864 -DE/DX = 0.0 ! ! D97 D(21,20,22,23) 0.0004 -DE/DX = 0.0 ! ! D98 D(3,22,23,7) -33.0744 -DE/DX = 0.0 ! ! D99 D(18,22,23,7) -156.204 -DE/DX = 0.0 ! ! D100 D(20,22,23,7) 89.8134 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.361597 -0.776257 -0.515484 2 6 0 -1.040332 -1.290706 0.099997 3 6 0 -1.040667 1.290422 0.099734 4 6 0 -2.361800 0.775504 -0.515638 5 1 0 -2.470247 -1.163746 -1.524073 6 1 0 -3.195356 -1.159390 0.060419 7 1 0 -2.470559 1.162765 -1.524303 8 1 0 -3.195656 1.158532 0.060195 9 1 0 -1.016530 2.371047 0.137414 10 1 0 -1.015915 -2.371317 0.137897 11 6 0 -0.884824 0.660998 1.468020 12 1 0 -0.784812 1.263027 2.352932 13 6 0 -0.884654 -0.660963 1.468155 14 1 0 -0.784486 -1.262786 2.353190 15 8 0 2.187571 0.000272 -0.040479 16 6 0 1.475544 -1.129146 -0.278976 17 8 0 1.922368 -2.198662 -0.086185 18 6 0 1.475247 1.129451 -0.279217 19 8 0 1.921792 2.199125 -0.086659 20 6 0 0.101653 -0.767584 -0.803700 21 1 0 0.007985 -1.189254 -1.798057 22 6 0 0.101450 0.767416 -0.803859 23 1 0 0.007663 1.188856 -1.798302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545709 0.000000 3 C 2.528737 2.581128 0.000000 4 C 1.551761 2.528737 1.545709 0.000000 5 H 1.085912 2.167574 3.271603 2.188468 0.000000 6 H 1.083333 2.159384 3.262792 2.184141 1.742532 7 H 2.188468 3.271608 2.167576 1.085912 2.326511 8 H 2.184141 3.262787 2.159384 1.083333 2.903291 9 H 3.484394 3.662022 1.081551 2.186775 4.167564 10 H 2.186775 1.081551 3.662022 3.484394 2.517033 11 C 2.860218 2.388477 1.514157 2.475777 3.846541 12 H 3.856519 3.415049 2.267844 3.309571 4.874534 13 C 2.475778 1.514157 2.388477 2.860216 3.423496 14 H 3.309573 2.267844 3.415050 3.856516 4.229038 15 O 4.639349 3.479327 3.479320 4.639347 5.025063 16 C 3.860585 2.549383 3.511274 4.290560 4.137720 17 O 4.534302 3.104294 4.581250 5.232991 4.736416 18 C 4.290561 3.511282 2.549380 3.860584 4.730258 19 O 5.232993 4.581260 3.104295 4.534301 5.715336 20 C 2.480070 1.547403 2.521205 2.921079 2.700102 21 H 2.725891 2.170684 3.293945 3.334780 2.493462 22 C 2.921076 2.521207 1.547400 2.480068 3.295712 23 H 3.334769 3.293943 2.170680 2.725884 3.427823 6 7 8 9 10 6 H 0.000000 7 H 2.903287 0.000000 8 H 2.317922 1.742532 0.000000 9 H 4.149361 2.517032 2.494944 0.000000 10 H 2.494943 4.167570 4.149355 4.742365 0.000000 11 C 3.260937 3.423496 2.751265 2.170744 3.313812 12 H 4.115148 4.229036 3.328623 2.487956 4.262423 13 C 2.751272 3.846542 3.260927 3.313812 2.170744 14 H 3.328631 4.874535 4.115136 4.262423 2.487956 15 O 5.507350 5.025068 5.507344 3.989798 3.989809 16 C 4.683312 4.730267 5.212352 4.316846 2.814985 17 O 5.224240 5.715346 6.122610 5.437772 2.951869 18 C 5.212358 4.137721 4.683309 2.814977 4.316856 19 O 6.122619 4.736414 5.224240 2.951864 5.437784 20 C 3.430814 3.295723 3.915161 3.462229 2.169683 21 H 3.703542 3.427844 4.385034 4.179883 2.488687 22 C 3.915161 2.700106 3.430812 2.169679 3.462232 23 H 4.385024 2.493460 3.703537 2.488683 4.179882 11 12 13 14 15 11 C 0.000000 12 H 1.074947 0.000000 13 C 1.321961 2.120032 0.000000 14 H 2.120032 2.525813 1.074947 0.000000 15 O 3.485935 4.019706 3.485940 4.019713 0.000000 16 C 3.439178 4.214100 2.973583 3.471872 1.356262 17 O 4.298085 5.026073 3.558071 3.762111 2.215340 18 C 2.973587 3.471876 3.439190 4.214114 1.356262 19 O 3.558084 3.762126 4.298104 5.026096 2.215340 20 C 2.859142 3.856621 2.479011 3.316085 2.350141 21 H 3.858471 4.885992 3.426958 4.226851 3.042145 22 C 2.479011 3.316085 2.859146 3.856625 2.350141 23 H 3.426956 4.226850 3.858472 4.885993 3.042150 16 17 18 19 20 16 C 0.000000 17 O 1.175026 0.000000 18 C 2.258596 3.363556 0.000000 19 O 3.363556 4.397787 1.175026 0.000000 20 C 1.514476 2.424421 2.400121 3.553648 0.000000 21 H 2.113042 2.759397 3.136259 4.251194 1.084124 22 C 2.400121 3.553648 1.514476 2.424420 1.534999 23 H 3.136265 4.251202 2.113043 2.759394 2.196753 21 22 23 21 H 0.000000 22 C 2.196752 0.000000 23 H 2.378109 1.084124 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 -2.347087 -0.775870 -0.580971 2 6 0 -1.054258 -1.290563 0.092006 3 6 0 -1.054247 1.290565 0.092021 4 6 0 -2.347083 0.775890 -0.580959 5 1 0 -2.411292 -1.163236 -1.593409 6 1 0 -3.205435 -1.158953 -0.042365 7 1 0 -2.411293 1.163274 -1.593389 8 1 0 -3.205425 1.158969 -0.042340 9 1 0 -1.031652 2.371183 0.130849 10 1 0 -1.031672 -2.371182 0.130822 11 6 0 -0.958857 0.660973 1.465769 12 1 0 -0.897811 1.262893 2.354293 13 6 0 -0.958864 -0.660988 1.465762 14 1 0 -0.897824 -1.262920 2.354279 15 8 0 2.176867 -0.000004 0.093878 16 6 0 1.475880 -1.129300 -0.175853 17 8 0 1.913648 -2.198897 0.036295 18 6 0 1.475887 1.129296 -0.175851 19 8 0 1.913663 2.198890 0.036294 20 6 0 0.126462 -0.767497 -0.760495 21 1 0 0.076594 -1.189048 -1.758059 22 6 0 0.126464 0.767502 -0.760489 23 1 0 0.076590 1.189062 -1.758049 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3149238 0.9044753 0.6749806 ********************************************************************** 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 -- -20.64310 -20.57302 -20.57302 -11.39909 -11.39906 Alpha occ. eigenvalues -- -11.27137 -11.27077 -11.26153 -11.26150 -11.24458 Alpha occ. eigenvalues -- -11.24421 -11.24367 -11.24280 -1.52296 -1.43655 Alpha occ. eigenvalues -- -1.38952 -1.20204 -1.07803 -1.05800 -1.03513 Alpha occ. eigenvalues -- -0.94042 -0.87049 -0.86887 -0.83165 -0.78660 Alpha occ. eigenvalues -- -0.73563 -0.71319 -0.69785 -0.69431 -0.66837 Alpha occ. eigenvalues -- -0.64497 -0.62016 -0.62000 -0.60984 -0.58361 Alpha occ. eigenvalues -- -0.58353 -0.56425 -0.55135 -0.53565 -0.52724 Alpha occ. eigenvalues -- -0.48897 -0.48512 -0.48033 -0.45604 -0.45106 Alpha occ. eigenvalues -- -0.43451 -0.37567 Alpha virt. eigenvalues -- 0.14804 0.16292 0.16610 0.20965 0.24198 Alpha virt. eigenvalues -- 0.25784 0.26879 0.27940 0.29871 0.30578 Alpha virt. eigenvalues -- 0.31063 0.33226 0.33714 0.35784 0.35826 Alpha virt. eigenvalues -- 0.37124 0.37284 0.38475 0.39785 0.44770 Alpha virt. eigenvalues -- 0.44778 0.46705 0.48812 0.52696 0.53083 Alpha virt. eigenvalues -- 0.58757 0.61344 0.64019 0.66795 0.67449 Alpha virt. eigenvalues -- 0.70066 0.72280 0.75398 0.77046 0.78543 Alpha virt. eigenvalues -- 0.80161 0.83601 0.83652 0.84333 0.84761 Alpha virt. eigenvalues -- 0.87779 0.89482 0.91396 0.92069 0.93975 Alpha virt. eigenvalues -- 0.95148 0.95241 0.97370 0.98807 1.00531 Alpha virt. eigenvalues -- 1.03021 1.04196 1.05077 1.07467 1.09257 Alpha virt. eigenvalues -- 1.09708 1.10177 1.11664 1.11668 1.13083 Alpha virt. eigenvalues -- 1.13810 1.13980 1.16440 1.18155 1.20171 Alpha virt. eigenvalues -- 1.21370 1.22741 1.23285 1.24833 1.25704 Alpha virt. eigenvalues -- 1.27131 1.32427 1.32505 1.36505 1.36617 Alpha virt. eigenvalues -- 1.41123 1.43256 1.45362 1.48773 1.49261 Alpha virt. eigenvalues -- 1.51241 1.60996 1.61019 1.66538 1.66773 Alpha virt. eigenvalues -- 1.70394 1.78811 1.81131 1.83524 1.88976 Alpha virt. eigenvalues -- 1.91048 1.92825 1.96684 1.98679 1.99404 Alpha virt. eigenvalues -- 1.99984 2.01267 2.01665 2.04863 2.05172 Alpha virt. eigenvalues -- 2.06086 2.07675 2.10464 2.10476 2.11657 Alpha virt. eigenvalues -- 2.15172 2.16172 2.18293 2.22462 2.23095 Alpha virt. eigenvalues -- 2.26946 2.29084 2.31364 2.32005 2.32625 Alpha virt. eigenvalues -- 2.35449 2.35715 2.39219 2.41695 2.44636 Alpha virt. eigenvalues -- 2.46327 2.47853 2.57065 2.57157 2.58203 Alpha virt. eigenvalues -- 2.60746 2.62257 2.69157 2.72111 2.74671 Alpha virt. eigenvalues -- 2.77467 2.78123 2.80002 2.83448 2.84946 Alpha virt. eigenvalues -- 2.87699 2.91691 2.97119 2.97439 2.99948 Alpha virt. eigenvalues -- 3.01089 3.06354 3.07024 3.08015 3.10890 Alpha virt. eigenvalues -- 3.11985 3.17183 3.22187 3.22618 3.25207 Alpha virt. eigenvalues -- 3.32342 3.37757 3.40516 3.59119 3.64074 Alpha virt. eigenvalues -- 4.47922 4.51121 4.58705 4.64279 4.75292 Alpha virt. eigenvalues -- 4.83498 4.88362 4.88628 4.99086 5.03426 Alpha virt. eigenvalues -- 5.05296 5.34756 5.40076 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.138225 0.361239 -0.044390 0.311860 0.400249 0.403641 2 C 0.361239 5.084998 -0.017207 -0.044390 -0.043695 -0.037311 3 C -0.044390 -0.017207 5.084999 0.361239 0.002307 0.002024 4 C 0.311860 -0.044390 0.361239 5.138225 -0.037967 -0.032818 5 H 0.400249 -0.043695 0.002307 -0.037967 0.531457 -0.025111 6 H 0.403641 -0.037311 0.002024 -0.032818 -0.025111 0.503153 7 H -0.037967 0.002307 -0.043695 0.400248 -0.004542 0.002486 8 H -0.032818 0.002024 -0.037311 0.403641 0.002486 -0.005809 9 H 0.003488 0.000186 0.407174 -0.029156 -0.000096 -0.000085 10 H -0.029157 0.407173 0.000186 0.003488 -0.002137 -0.002035 11 C -0.008174 -0.077598 0.361323 -0.067005 -0.000085 0.001695 12 H -0.000167 0.003113 -0.029505 0.002016 0.000008 -0.000001 13 C -0.067005 0.361323 -0.077598 -0.008174 0.006059 -0.003916 14 H 0.002016 -0.029505 0.003113 -0.000167 -0.000060 0.000136 15 O -0.000112 0.001004 0.001004 -0.000112 0.000000 0.000001 16 C 0.004078 -0.035569 0.002742 -0.000176 -0.000062 -0.000054 17 O -0.000004 0.002957 -0.000028 -0.000002 0.000002 0.000000 18 C -0.000176 0.002742 -0.035569 0.004078 0.000001 0.000004 19 O -0.000002 -0.000028 0.002957 -0.000004 0.000000 0.000000 20 C -0.074834 0.331536 -0.045111 -0.010351 -0.004121 0.005268 21 H -0.004352 -0.024427 0.001525 0.000517 0.002295 0.000010 22 C -0.010351 -0.045110 0.331536 -0.074834 0.001320 -0.000055 23 H 0.000517 0.001524 -0.024427 -0.004352 -0.000298 0.000007 7 8 9 10 11 12 1 C -0.037967 -0.032818 0.003488 -0.029157 -0.008174 -0.000167 2 C 0.002307 0.002024 0.000186 0.407173 -0.077598 0.003113 3 C -0.043695 -0.037311 0.407174 0.000186 0.361323 -0.029505 4 C 0.400248 0.403641 -0.029156 0.003488 -0.067005 0.002016 5 H -0.004542 0.002486 -0.000096 -0.002137 -0.000085 0.000008 6 H 0.002486 -0.005809 -0.000085 -0.002035 0.001695 -0.000001 7 H 0.531457 -0.025111 -0.002137 -0.000096 0.006059 -0.000060 8 H -0.025111 0.503153 -0.002035 -0.000085 -0.003916 0.000136 9 H -0.002137 -0.002035 0.471699 0.000016 -0.030646 -0.002489 10 H -0.000096 -0.000085 0.000016 0.471699 0.003323 -0.000079 11 C 0.006059 -0.003916 -0.030646 0.003323 5.057476 0.390996 12 H -0.000060 0.000136 -0.002489 -0.000079 0.390996 0.446987 13 C -0.000085 0.001695 0.003323 -0.030646 0.661075 -0.027838 14 H 0.000008 -0.000001 -0.000079 -0.002489 -0.027838 -0.001923 15 O 0.000000 0.000001 0.000122 0.000122 -0.000332 -0.000001 16 C 0.000001 0.000004 -0.000135 -0.003132 0.002074 0.000005 17 O 0.000000 0.000000 0.000001 0.003180 -0.000057 0.000000 18 C -0.000062 -0.000054 -0.003132 -0.000135 -0.004188 0.000227 19 O 0.000002 0.000000 0.003180 0.000001 -0.000556 -0.000078 20 C 0.001320 -0.000055 0.003966 -0.037010 -0.008809 -0.000285 21 H -0.000298 0.000007 -0.000086 -0.001729 0.000103 0.000008 22 C -0.004121 0.005268 -0.037010 0.003966 -0.064781 0.002612 23 H 0.002295 0.000010 -0.001729 -0.000086 0.004848 -0.000064 13 14 15 16 17 18 1 C -0.067005 0.002016 -0.000112 0.004078 -0.000004 -0.000176 2 C 0.361323 -0.029505 0.001004 -0.035569 0.002957 0.002742 3 C -0.077598 0.003113 0.001004 0.002742 -0.000028 -0.035569 4 C -0.008174 -0.000167 -0.000112 -0.000176 -0.000002 0.004078 5 H 0.006059 -0.000060 0.000000 -0.000062 0.000002 0.000001 6 H -0.003916 0.000136 0.000001 -0.000054 0.000000 0.000004 7 H -0.000085 0.000008 0.000000 0.000001 0.000000 -0.000062 8 H 0.001695 -0.000001 0.000001 0.000004 0.000000 -0.000054 9 H 0.003323 -0.000079 0.000122 -0.000135 0.000001 -0.003132 10 H -0.030646 -0.002489 0.000122 -0.003132 0.003180 -0.000135 11 C 0.661075 -0.027838 -0.000332 0.002074 -0.000057 -0.004188 12 H -0.027838 -0.001923 -0.000001 0.000005 0.000000 0.000227 13 C 5.057475 0.390996 -0.000332 -0.004188 -0.000556 0.002074 14 H 0.390996 0.446987 -0.000001 0.000227 -0.000078 0.000005 15 O -0.000332 -0.000001 8.443132 0.241783 -0.067921 0.241783 16 C -0.004188 0.000227 0.241783 4.071425 0.639237 -0.021337 17 O -0.000556 -0.000078 -0.067921 0.639237 8.017323 -0.000446 18 C 0.002074 0.000005 0.241783 -0.021337 -0.000446 4.071425 19 O -0.000057 0.000000 -0.067921 -0.000446 -0.000027 0.639237 20 C -0.064781 0.002612 -0.095533 0.356535 -0.076576 -0.060487 21 H 0.004848 -0.000064 0.001346 -0.022301 0.000075 0.002434 22 C -0.008809 -0.000285 -0.095533 -0.060487 0.003338 0.356535 23 H 0.000103 0.000008 0.001346 0.002434 -0.000033 -0.022301 19 20 21 22 23 1 C -0.000002 -0.074834 -0.004352 -0.010351 0.000517 2 C -0.000028 0.331536 -0.024427 -0.045110 0.001524 3 C 0.002957 -0.045111 0.001525 0.331536 -0.024427 4 C -0.000004 -0.010351 0.000517 -0.074834 -0.004352 5 H 0.000000 -0.004121 0.002295 0.001320 -0.000298 6 H 0.000000 0.005268 0.000010 -0.000055 0.000007 7 H 0.000002 0.001320 -0.000298 -0.004121 0.002295 8 H 0.000000 -0.000055 0.000007 0.005268 0.000010 9 H 0.003180 0.003966 -0.000086 -0.037010 -0.001729 10 H 0.000001 -0.037010 -0.001729 0.003966 -0.000086 11 C -0.000556 -0.008809 0.000103 -0.064781 0.004848 12 H -0.000078 -0.000285 0.000008 0.002612 -0.000064 13 C -0.000057 -0.064781 0.004848 -0.008809 0.000103 14 H 0.000000 0.002612 -0.000064 -0.000285 0.000008 15 O -0.067921 -0.095533 0.001346 -0.095533 0.001346 16 C -0.000446 0.356535 -0.022301 -0.060487 0.002434 17 O -0.000027 -0.076576 0.000075 0.003338 -0.000033 18 C 0.639237 -0.060487 0.002434 0.356535 -0.022301 19 O 8.017323 0.003338 -0.000033 -0.076576 0.000076 20 C 0.003338 5.490854 0.383664 0.239030 -0.027311 21 H -0.000033 0.383664 0.452933 -0.027311 -0.002268 22 C -0.076576 0.239030 -0.027311 5.490854 0.383664 23 H 0.000076 -0.027311 -0.002268 0.383664 0.452933 Mulliken charges: 1 1 C -0.315804 2 C -0.207286 3 C -0.207287 4 C -0.315804 5 H 0.171993 6 H 0.188770 7 H 0.171993 8 H 0.188770 9 H 0.215664 10 H 0.215664 11 C -0.194989 12 H 0.216381 13 C -0.194988 14 H 0.216381 15 O -0.603847 16 C 0.827342 17 O -0.520387 18 C 0.827342 19 O -0.520387 20 C -0.312860 21 H 0.233101 22 C -0.312860 23 H 0.233101 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.044958 2 C 0.008377 3 C 0.008377 4 C 0.044958 11 C 0.021392 13 C 0.021393 15 O -0.603847 16 C 0.827342 17 O -0.520387 18 C 0.827342 19 O -0.520387 20 C -0.079760 22 C -0.079759 Electronic spatial extent (au): = 1834.3762 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.3195 Y= 0.0000 Z= -1.5985 Tot= 5.5545 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.3331 YY= -85.0476 ZZ= -69.1787 XY= 0.0000 XZ= -2.6936 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4799 YY= -5.1945 ZZ= 10.6744 XY= 0.0000 XZ= -2.6936 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.6674 YYY= 0.0001 ZZZ= 0.4240 XYY= -27.9972 XXY= -0.0002 XXZ= -6.3661 XZZ= 8.0230 YZZ= 0.0000 YYZ= 0.4489 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1276.2527 YYYY= -838.7322 ZZZZ= -326.2054 XXXY= -0.0004 XXXZ= -9.5717 YYYX= 0.0002 YYYZ= -0.0001 ZZZX= -2.0859 ZZZY= 0.0000 XXYY= -387.9324 XXZZ= -262.1250 YYZZ= -171.7956 XXYZ= 0.0000 YYXZ= -7.0870 ZZXY= 0.0000 N-N= 8.379455244528D+02 E-N=-3.102162756964D+03 KE= 6.083823171296D+02 1\1\GINC-CX1-15-34-2\FOpt\RHF\6-31G(d)\C10H10O3\SCAN-USER-1\06-Feb-201 4\0\\# opt=tight rhf/6-31g(d) geom=connectivity int=ultrafine scf=conv er=9\\Title Card Required\\0,1\C,-2.3615968893,-0.7762566763,-0.515483 8741\C,-1.040332007,-1.2907061293,0.0999966472\C,-1.0406668015,1.29042 20606,0.0997336391\C,-2.3618001258,0.7755042543,-0.5156379892\H,-2.470 2469428,-1.1637455911,-1.5240729214\H,-3.1953564856,-1.1593895036,0.06 04193078\H,-2.4705591776,1.1627649095,-1.5243030025\H,-3.1956562488,1. 1585323311,0.060195157\H,-1.0165299032,2.3710473314,0.1374138287\H,-1. 0159145222,-2.3713174157,0.1378968404\C,-0.8848238533,0.6609980469,1.4 680202958\H,-0.7848122434,1.2630271176,2.3529320683\C,-0.8846539641,-0 .6609631719,1.4681553125\H,-0.7844864995,-1.2627859374,2.3531897622\O, 2.187571365,0.0002715071,-0.0404790758\C,1.4755438696,-1.1291455489,-0 .2789759527\O,1.9223683205,-2.1986618642,-0.0861853887\C,1.4752472303, 1.1294505062,-0.2792171561\O,1.9217923403,2.199125418,-0.0866593342\C, 0.1016532265,-0.7675835718,-0.8037000295\H,0.0079854875,-1.1892535286, -1.7980571897\C,0.101449922,0.7674156249,-0.8038589208\H,0.0076629023, 1.1888558312,-1.7983020241\\Version=ES64L-G09RevD.01\State=1-A\HF=-609 .114282\RMSD=6.980e-10\RMSF=9.641e-07\Dipole=-2.1185114,-0.0003371,-0. 5361836\Quadrupole=-4.2270364,-3.8619766,8.089013,-0.0002092,-1.466803 1,0.0010962\PG=C01 [X(C10H10O3)]\\@ LEARN FROM YESTERDAY, LIVE FOR TODAY, LOOK TO TOMORROW, REST THIS AFTERNOON. -- SNOOPY Job cpu time: 0 days 0 hours 41 minutes 55.4 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 6 23:34:35 2014.