Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1424. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 24-Oct-2013 ****************************************** %chk=H:\Y3C Physical\DAlder\3_exo_631gd.chk Default route: MaxDisk=10GB -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.34291 -0.67223 -0.66033 C -1.1229 -1.2894 -0.03277 C -1.12304 1.28945 -0.03334 C -2.34287 0.67182 -0.66083 H -3.13339 -1.3165 -1.054 H -3.13327 1.31587 -1.05505 C 0.08788 -0.77461 -0.8258 H 0.05611 -1.18133 -1.86992 C 0.08794 0.7747 -0.8258 H 0.05693 1.18152 -1.86993 H -1.15082 2.40714 -0.04781 H -1.15017 -2.4071 -0.04676 C -1.02852 0.76293 1.40558 H -0.09328 1.15422 1.88303 H -1.89724 1.15151 1.99458 C -1.02797 -0.76237 1.40579 H -0.09203 -1.15286 1.88267 H -1.89596 -1.15147 1.99549 C 1.41133 -1.14305 -0.19684 O 1.94973 -2.20879 0.05298 C 1.41144 1.14301 -0.19676 O 1.95015 2.20861 0.05314 O 2.14648 -0.00012 0.13317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5044 estimate D2E/DX2 ! ! R2 R(1,4) 1.3441 estimate D2E/DX2 ! ! R3 R(1,5) 1.0931 estimate D2E/DX2 ! ! R4 R(2,7) 1.5362 estimate D2E/DX2 ! ! R5 R(2,12) 1.1181 estimate D2E/DX2 ! ! R6 R(2,16) 1.535 estimate D2E/DX2 ! ! R7 R(3,4) 1.5044 estimate D2E/DX2 ! ! R8 R(3,9) 1.536 estimate D2E/DX2 ! ! R9 R(3,11) 1.1181 estimate D2E/DX2 ! ! R10 R(3,13) 1.5351 estimate D2E/DX2 ! ! R11 R(4,6) 1.0931 estimate D2E/DX2 ! ! R12 R(7,8) 1.121 estimate D2E/DX2 ! ! R13 R(7,9) 1.5493 estimate D2E/DX2 ! ! R14 R(7,19) 1.5109 estimate D2E/DX2 ! ! R15 R(9,10) 1.121 estimate D2E/DX2 ! ! R16 R(9,21) 1.511 estimate D2E/DX2 ! ! R17 R(13,14) 1.1206 estimate D2E/DX2 ! ! R18 R(13,15) 1.1192 estimate D2E/DX2 ! ! R19 R(13,16) 1.5253 estimate D2E/DX2 ! ! R20 R(16,17) 1.1207 estimate D2E/DX2 ! ! R21 R(16,18) 1.1192 estimate D2E/DX2 ! ! R22 R(19,20) 1.2199 estimate D2E/DX2 ! ! R23 R(19,23) 1.3984 estimate D2E/DX2 ! ! R24 R(21,22) 1.2199 estimate D2E/DX2 ! ! R25 R(21,23) 1.3985 estimate D2E/DX2 ! ! A1 A(2,1,4) 114.2284 estimate D2E/DX2 ! ! A2 A(2,1,5) 119.6623 estimate D2E/DX2 ! ! A3 A(4,1,5) 126.1055 estimate D2E/DX2 ! ! A4 A(1,2,7) 106.6404 estimate D2E/DX2 ! ! A5 A(1,2,12) 112.6493 estimate D2E/DX2 ! ! A6 A(1,2,16) 107.4725 estimate D2E/DX2 ! ! A7 A(7,2,12) 110.3495 estimate D2E/DX2 ! ! A8 A(7,2,16) 108.663 estimate D2E/DX2 ! ! A9 A(12,2,16) 110.8817 estimate D2E/DX2 ! ! A10 A(4,3,9) 106.6471 estimate D2E/DX2 ! ! A11 A(4,3,11) 112.6343 estimate D2E/DX2 ! ! A12 A(4,3,13) 107.4624 estimate D2E/DX2 ! ! A13 A(9,3,11) 110.3584 estimate D2E/DX2 ! ! A14 A(9,3,13) 108.6686 estimate D2E/DX2 ! ! A15 A(11,3,13) 110.8859 estimate D2E/DX2 ! ! A16 A(1,4,3) 114.2313 estimate D2E/DX2 ! ! A17 A(1,4,6) 126.1068 estimate D2E/DX2 ! ! A18 A(3,4,6) 119.6579 estimate D2E/DX2 ! ! A19 A(2,7,8) 109.6888 estimate D2E/DX2 ! ! A20 A(2,7,9) 109.5806 estimate D2E/DX2 ! ! A21 A(2,7,19) 113.1892 estimate D2E/DX2 ! ! A22 A(8,7,9) 111.2734 estimate D2E/DX2 ! ! A23 A(8,7,19) 108.9102 estimate D2E/DX2 ! ! A24 A(9,7,19) 104.1121 estimate D2E/DX2 ! ! A25 A(3,9,7) 109.5777 estimate D2E/DX2 ! ! A26 A(3,9,10) 109.7009 estimate D2E/DX2 ! ! A27 A(3,9,21) 113.2095 estimate D2E/DX2 ! ! A28 A(7,9,10) 111.2785 estimate D2E/DX2 ! ! A29 A(7,9,21) 104.1106 estimate D2E/DX2 ! ! A30 A(10,9,21) 108.8765 estimate D2E/DX2 ! ! A31 A(3,13,14) 109.3284 estimate D2E/DX2 ! ! A32 A(3,13,15) 109.0512 estimate D2E/DX2 ! ! A33 A(3,13,16) 110.068 estimate D2E/DX2 ! ! A34 A(14,13,15) 107.5986 estimate D2E/DX2 ! ! A35 A(14,13,16) 110.4153 estimate D2E/DX2 ! ! A36 A(15,13,16) 110.3287 estimate D2E/DX2 ! ! A37 A(2,16,13) 110.071 estimate D2E/DX2 ! ! A38 A(2,16,17) 109.318 estimate D2E/DX2 ! ! A39 A(2,16,18) 109.0547 estimate D2E/DX2 ! ! A40 A(13,16,17) 110.4148 estimate D2E/DX2 ! ! A41 A(13,16,18) 110.3318 estimate D2E/DX2 ! ! A42 A(17,16,18) 107.5999 estimate D2E/DX2 ! ! A43 A(7,19,20) 133.2269 estimate D2E/DX2 ! ! A44 A(7,19,23) 111.0634 estimate D2E/DX2 ! ! A45 A(20,19,23) 115.7015 estimate D2E/DX2 ! ! A46 A(9,21,22) 133.2376 estimate D2E/DX2 ! ! A47 A(9,21,23) 111.0597 estimate D2E/DX2 ! ! A48 A(22,21,23) 115.6944 estimate D2E/DX2 ! ! A49 A(19,23,21) 109.6381 estimate D2E/DX2 ! ! D1 D(4,1,2,7) -58.783 estimate D2E/DX2 ! ! D2 D(4,1,2,12) -179.9805 estimate D2E/DX2 ! ! D3 D(4,1,2,16) 57.5907 estimate D2E/DX2 ! ! D4 D(5,1,2,7) 121.8898 estimate D2E/DX2 ! ! D5 D(5,1,2,12) 0.6923 estimate D2E/DX2 ! ! D6 D(5,1,2,16) -121.7366 estimate D2E/DX2 ! ! D7 D(2,1,4,3) -0.019 estimate D2E/DX2 ! ! D8 D(2,1,4,6) -179.2815 estimate D2E/DX2 ! ! D9 D(5,1,4,3) 179.2574 estimate D2E/DX2 ! ! D10 D(5,1,4,6) -0.0051 estimate D2E/DX2 ! ! D11 D(1,2,7,8) -66.5375 estimate D2E/DX2 ! ! D12 D(1,2,7,9) 55.8933 estimate D2E/DX2 ! ! D13 D(1,2,7,19) 171.6089 estimate D2E/DX2 ! ! D14 D(12,2,7,8) 56.1141 estimate D2E/DX2 ! ! D15 D(12,2,7,9) 178.5449 estimate D2E/DX2 ! ! D16 D(12,2,7,19) -65.7395 estimate D2E/DX2 ! ! D17 D(16,2,7,8) 177.886 estimate D2E/DX2 ! ! D18 D(16,2,7,9) -59.6832 estimate D2E/DX2 ! ! D19 D(16,2,7,19) 56.0324 estimate D2E/DX2 ! ! D20 D(1,2,16,13) -55.0193 estimate D2E/DX2 ! ! D21 D(1,2,16,17) -176.4593 estimate D2E/DX2 ! ! D22 D(1,2,16,18) 66.1497 estimate D2E/DX2 ! ! D23 D(7,2,16,13) 60.0172 estimate D2E/DX2 ! ! D24 D(7,2,16,17) -61.4228 estimate D2E/DX2 ! ! D25 D(7,2,16,18) -178.8137 estimate D2E/DX2 ! ! D26 D(12,2,16,13) -178.5362 estimate D2E/DX2 ! ! D27 D(12,2,16,17) 60.0238 estimate D2E/DX2 ! ! D28 D(12,2,16,18) -57.3671 estimate D2E/DX2 ! ! D29 D(9,3,4,1) 58.8088 estimate D2E/DX2 ! ! D30 D(9,3,4,6) -121.8769 estimate D2E/DX2 ! ! D31 D(11,3,4,1) -179.9872 estimate D2E/DX2 ! ! D32 D(11,3,4,6) -0.6729 estimate D2E/DX2 ! ! D33 D(13,3,4,1) -57.5697 estimate D2E/DX2 ! ! D34 D(13,3,4,6) 121.7446 estimate D2E/DX2 ! ! D35 D(4,3,9,7) -55.8626 estimate D2E/DX2 ! ! D36 D(4,3,9,10) 66.5805 estimate D2E/DX2 ! ! D37 D(4,3,9,21) -171.5866 estimate D2E/DX2 ! ! D38 D(11,3,9,7) -178.5054 estimate D2E/DX2 ! ! D39 D(11,3,9,10) -56.0623 estimate D2E/DX2 ! ! D40 D(11,3,9,21) 65.7705 estimate D2E/DX2 ! ! D41 D(13,3,9,7) 59.7083 estimate D2E/DX2 ! ! D42 D(13,3,9,10) -177.8486 estimate D2E/DX2 ! ! D43 D(13,3,9,21) -56.0158 estimate D2E/DX2 ! ! D44 D(4,3,13,14) 176.5045 estimate D2E/DX2 ! ! D45 D(4,3,13,15) -66.1021 estimate D2E/DX2 ! ! D46 D(4,3,13,16) 55.059 estimate D2E/DX2 ! ! D47 D(9,3,13,14) 61.4626 estimate D2E/DX2 ! ! D48 D(9,3,13,15) 178.856 estimate D2E/DX2 ! ! D49 D(9,3,13,16) -59.9829 estimate D2E/DX2 ! ! D50 D(11,3,13,14) -60.0014 estimate D2E/DX2 ! ! D51 D(11,3,13,15) 57.392 estimate D2E/DX2 ! ! D52 D(11,3,13,16) 178.5531 estimate D2E/DX2 ! ! D53 D(2,7,9,3) -0.024 estimate D2E/DX2 ! ! D54 D(2,7,9,10) -121.5225 estimate D2E/DX2 ! ! D55 D(2,7,9,21) 121.3546 estimate D2E/DX2 ! ! D56 D(8,7,9,3) 121.4581 estimate D2E/DX2 ! ! D57 D(8,7,9,10) -0.0405 estimate D2E/DX2 ! ! D58 D(8,7,9,21) -117.1634 estimate D2E/DX2 ! ! D59 D(19,7,9,3) -121.381 estimate D2E/DX2 ! ! D60 D(19,7,9,10) 117.1205 estimate D2E/DX2 ! ! D61 D(19,7,9,21) -0.0024 estimate D2E/DX2 ! ! D62 D(2,7,19,20) 61.4304 estimate D2E/DX2 ! ! D63 D(2,7,19,23) -119.6897 estimate D2E/DX2 ! ! D64 D(8,7,19,20) -60.8583 estimate D2E/DX2 ! ! D65 D(8,7,19,23) 118.0216 estimate D2E/DX2 ! ! D66 D(9,7,19,20) -179.6469 estimate D2E/DX2 ! ! D67 D(9,7,19,23) -0.7669 estimate D2E/DX2 ! ! D68 D(3,9,21,22) -61.4278 estimate D2E/DX2 ! ! D69 D(3,9,21,23) 119.7 estimate D2E/DX2 ! ! D70 D(7,9,21,22) 179.6432 estimate D2E/DX2 ! ! D71 D(7,9,21,23) 0.7711 estimate D2E/DX2 ! ! D72 D(10,9,21,22) 60.8656 estimate D2E/DX2 ! ! D73 D(10,9,21,23) -118.0066 estimate D2E/DX2 ! ! D74 D(3,13,16,2) -0.0318 estimate D2E/DX2 ! ! D75 D(3,13,16,17) 120.7515 estimate D2E/DX2 ! ! D76 D(3,13,16,18) -120.4337 estimate D2E/DX2 ! ! D77 D(14,13,16,2) -120.8266 estimate D2E/DX2 ! ! D78 D(14,13,16,17) -0.0433 estimate D2E/DX2 ! ! D79 D(14,13,16,18) 118.7716 estimate D2E/DX2 ! ! D80 D(15,13,16,2) 120.3617 estimate D2E/DX2 ! ! D81 D(15,13,16,17) -118.855 estimate D2E/DX2 ! ! D82 D(15,13,16,18) -0.0401 estimate D2E/DX2 ! ! D83 D(7,19,23,21) 1.2937 estimate D2E/DX2 ! ! D84 D(20,19,23,21) -179.6121 estimate D2E/DX2 ! ! D85 D(9,21,23,19) -1.2953 estimate D2E/DX2 ! ! D86 D(22,21,23,19) 179.6165 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.342911 -0.672232 -0.660332 2 6 0 -1.122896 -1.289395 -0.032772 3 6 0 -1.123043 1.289449 -0.033337 4 6 0 -2.342870 0.671818 -0.660833 5 1 0 -3.133392 -1.316504 -1.053999 6 1 0 -3.133269 1.315868 -1.055046 7 6 0 0.087881 -0.774614 -0.825799 8 1 0 0.056109 -1.181326 -1.869915 9 6 0 0.087938 0.774699 -0.825799 10 1 0 0.056934 1.181518 -1.869931 11 1 0 -1.150822 2.407135 -0.047807 12 1 0 -1.150171 -2.407096 -0.046758 13 6 0 -1.028520 0.762925 1.405579 14 1 0 -0.093276 1.154224 1.883028 15 1 0 -1.897239 1.151505 1.994581 16 6 0 -1.027966 -0.762371 1.405792 17 1 0 -0.092034 -1.152864 1.882665 18 1 0 -1.895956 -1.151467 1.995488 19 6 0 1.411334 -1.143053 -0.196838 20 8 0 1.949732 -2.208790 0.052982 21 6 0 1.411436 1.143012 -0.196761 22 8 0 1.950145 2.208610 0.053136 23 8 0 2.146475 -0.000123 0.133169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504380 0.000000 3 C 2.393615 2.578844 0.000000 4 C 1.344050 2.393565 1.504393 0.000000 5 H 1.093124 2.255157 3.445903 2.175530 0.000000 6 H 2.175547 3.445873 2.255127 1.093131 2.632372 7 C 2.438567 1.536188 2.520851 2.833360 3.274495 8 H 2.734514 2.185595 3.296687 3.263606 3.294982 9 C 2.833728 2.521011 1.536046 2.438570 3.847359 10 H 3.264778 3.297357 2.185651 2.735100 4.133284 11 H 3.358387 3.696666 1.118125 2.192739 4.336876 12 H 2.192910 1.118121 3.696669 3.358471 2.477315 13 C 2.838184 2.507943 1.535136 2.450689 3.847601 14 H 3.855578 3.271342 2.179716 3.429959 4.896216 15 H 3.251646 3.266154 2.175054 2.734942 4.112540 16 C 2.450729 1.535002 2.508007 2.838452 3.284883 17 H 3.429911 2.179499 3.270923 3.855530 4.230914 18 H 2.735473 2.174968 3.266741 3.252713 3.295126 19 C 3.811936 2.543748 3.516655 4.195604 4.628104 20 O 4.614825 3.208377 4.656938 5.218608 5.278232 21 C 4.195847 3.516580 2.543960 3.812112 5.238276 22 O 5.219063 4.656930 3.208866 4.615350 6.284467 23 O 4.608249 3.518316 3.518589 4.608271 5.569490 6 7 8 9 10 6 H 0.000000 7 C 3.846879 0.000000 8 H 4.131842 1.120983 0.000000 9 C 3.274384 1.549313 2.217482 0.000000 10 H 3.295373 2.217571 2.362844 1.121015 0.000000 11 H 2.476992 3.501883 4.201644 2.191950 2.506182 12 H 4.337025 2.191957 2.506297 3.501948 4.202287 13 C 3.284873 2.930772 3.960479 2.495128 3.475974 14 H 4.230835 3.330312 4.422860 2.741281 3.756063 15 H 3.294694 3.950339 4.918536 3.469503 4.330606 16 C 3.848000 2.495048 3.475773 2.930499 3.960565 17 H 4.896314 2.740660 3.755611 3.329214 4.421935 18 H 4.113933 3.469479 4.330449 3.950394 4.919153 19 C 5.237960 1.510916 2.153436 2.413450 3.168165 20 O 6.283935 2.509105 2.887737 3.624878 4.332951 21 C 4.628269 2.413457 3.168423 1.510957 2.153057 22 O 5.278840 3.624939 4.333262 2.509271 2.887447 23 O 5.569505 2.399430 3.126854 2.399488 3.126478 11 12 13 14 15 11 H 0.000000 12 H 4.814231 0.000000 13 C 2.197889 3.488999 0.000000 14 H 2.533044 4.186180 1.120604 0.000000 15 H 2.510995 4.169990 1.119192 1.807411 0.000000 16 C 3.489099 2.197716 1.525296 2.185117 2.182941 17 H 4.185851 2.532869 2.185146 2.307088 2.929404 18 H 4.170603 2.510691 2.182965 2.928910 2.302973 19 C 4.380718 2.860356 3.486170 3.444877 4.584100 20 O 5.561507 3.107840 4.419343 4.339679 5.464483 21 C 2.861007 4.380365 2.943696 2.567062 3.968549 22 O 3.108954 5.561176 3.576528 2.938674 4.437234 23 O 4.086540 4.085801 3.504549 3.067737 4.598122 16 17 18 19 20 16 C 0.000000 17 H 1.120652 0.000000 18 H 1.119171 1.807447 0.000000 19 C 2.943387 2.566037 3.967938 0.000000 20 O 3.576158 2.937946 4.436280 1.219868 0.000000 21 C 3.485591 3.443179 4.583605 2.286065 3.403926 22 O 4.418773 4.337877 5.464004 3.403887 4.417400 23 O 3.503950 3.066019 4.597290 1.398437 2.218862 21 22 23 21 C 0.000000 22 O 1.219900 0.000000 23 O 1.398533 2.218885 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 2.342911 0.672232 -0.660332 2 6 0 1.122896 1.289395 -0.032772 3 6 0 1.123043 -1.289449 -0.033337 4 6 0 2.342870 -0.671818 -0.660833 5 1 0 3.133392 1.316504 -1.053999 6 1 0 3.133269 -1.315868 -1.055046 7 6 0 -0.087881 0.774614 -0.825799 8 1 0 -0.056109 1.181326 -1.869915 9 6 0 -0.087938 -0.774699 -0.825799 10 1 0 -0.056934 -1.181518 -1.869931 11 1 0 1.150822 -2.407135 -0.047807 12 1 0 1.150171 2.407096 -0.046758 13 6 0 1.028520 -0.762925 1.405579 14 1 0 0.093276 -1.154224 1.883028 15 1 0 1.897239 -1.151505 1.994581 16 6 0 1.027966 0.762371 1.405792 17 1 0 0.092034 1.152864 1.882665 18 1 0 1.895956 1.151467 1.995488 19 6 0 -1.411334 1.143053 -0.196838 20 8 0 -1.949732 2.208790 0.052982 21 6 0 -1.411436 -1.143012 -0.196761 22 8 0 -1.950145 -2.208610 0.053136 23 8 0 -2.146475 0.000123 0.133169 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2962239 0.9030786 0.6743379 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 834.1454106459 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 6.71D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.744545785 A.U. after 15 cycles NFock= 15 Conv=0.67D-08 -V/T= 2.0094 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.21691 -19.15693 -19.15691 -10.33615 -10.33612 Alpha occ. eigenvalues -- -10.23782 -10.23763 -10.22251 -10.22248 -10.20597 Alpha occ. eigenvalues -- -10.20527 -10.20515 -10.20505 -1.13386 -1.05865 Alpha occ. eigenvalues -- -1.01635 -0.90678 -0.80265 -0.79099 -0.76400 Alpha occ. eigenvalues -- -0.68819 -0.63807 -0.63186 -0.60986 -0.57288 Alpha occ. eigenvalues -- -0.54528 -0.51493 -0.51247 -0.47974 -0.46463 Alpha occ. eigenvalues -- -0.45869 -0.43918 -0.43658 -0.42796 -0.42150 Alpha occ. eigenvalues -- -0.41120 -0.40846 -0.40706 -0.38063 -0.37294 Alpha occ. eigenvalues -- -0.33512 -0.33059 -0.32346 -0.32006 -0.30434 Alpha occ. eigenvalues -- -0.27170 -0.26756 Alpha virt. eigenvalues -- -0.03529 -0.01710 -0.00376 0.05905 0.08515 Alpha virt. eigenvalues -- 0.10170 0.11286 0.11474 0.13467 0.14262 Alpha virt. eigenvalues -- 0.15417 0.16265 0.16801 0.17928 0.17988 Alpha virt. eigenvalues -- 0.18858 0.20306 0.21081 0.22795 0.25118 Alpha virt. eigenvalues -- 0.25550 0.27108 0.32991 0.33618 0.33793 Alpha virt. eigenvalues -- 0.36553 0.39424 0.42185 0.45547 0.47265 Alpha virt. eigenvalues -- 0.49079 0.51935 0.54081 0.55879 0.57508 Alpha virt. eigenvalues -- 0.58144 0.58690 0.60541 0.61439 0.61774 Alpha virt. eigenvalues -- 0.62571 0.62581 0.62948 0.66044 0.67469 Alpha virt. eigenvalues -- 0.69861 0.69880 0.70420 0.74545 0.75865 Alpha virt. eigenvalues -- 0.77297 0.78850 0.80940 0.80966 0.81904 Alpha virt. eigenvalues -- 0.81930 0.83101 0.83745 0.84172 0.84299 Alpha virt. eigenvalues -- 0.85374 0.86441 0.88171 0.88957 0.92840 Alpha virt. eigenvalues -- 0.93615 0.97711 0.97860 1.00496 1.00605 Alpha virt. eigenvalues -- 1.03337 1.06024 1.06409 1.07248 1.11799 Alpha virt. eigenvalues -- 1.12823 1.17393 1.19808 1.21119 1.25623 Alpha virt. eigenvalues -- 1.27800 1.34439 1.34741 1.38762 1.39816 Alpha virt. eigenvalues -- 1.44857 1.48140 1.52603 1.57622 1.60187 Alpha virt. eigenvalues -- 1.61214 1.62317 1.66121 1.68184 1.68942 Alpha virt. eigenvalues -- 1.69848 1.72498 1.73536 1.74111 1.75975 Alpha virt. eigenvalues -- 1.77166 1.79068 1.79888 1.83757 1.84119 Alpha virt. eigenvalues -- 1.85594 1.86994 1.89680 1.90112 1.90831 Alpha virt. eigenvalues -- 1.94164 1.97114 1.98086 1.98595 1.99951 Alpha virt. eigenvalues -- 2.02653 2.02844 2.04320 2.08909 2.09207 Alpha virt. eigenvalues -- 2.14495 2.18671 2.22649 2.23014 2.25825 Alpha virt. eigenvalues -- 2.28150 2.31218 2.33354 2.34714 2.37563 Alpha virt. eigenvalues -- 2.39441 2.42107 2.43132 2.43186 2.47117 Alpha virt. eigenvalues -- 2.53209 2.59171 2.59173 2.60951 2.64760 Alpha virt. eigenvalues -- 2.64929 2.70591 2.70716 2.72932 2.75521 Alpha virt. eigenvalues -- 2.75679 2.76109 2.81386 2.84184 2.88249 Alpha virt. eigenvalues -- 2.95752 2.98711 3.01864 3.12373 3.20281 Alpha virt. eigenvalues -- 4.04156 4.11338 4.13262 4.19984 4.23677 Alpha virt. eigenvalues -- 4.33101 4.40780 4.43138 4.52640 4.60313 Alpha virt. eigenvalues -- 4.65992 4.88867 5.00535 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.948969 0.382436 -0.046061 0.662573 0.368963 -0.043272 2 C 0.382436 4.937006 0.001207 -0.046045 -0.046140 0.005163 3 C -0.046061 0.001207 4.936939 0.382441 0.005164 -0.046142 4 C 0.662573 -0.046045 0.382441 4.949054 -0.043281 0.368964 5 H 0.368963 -0.046140 0.005164 -0.043281 0.576326 -0.005629 6 H -0.043272 0.005163 -0.046142 0.368964 -0.005629 0.576318 7 C -0.040487 0.340341 -0.038491 -0.028804 0.003312 0.000041 8 H -0.003799 -0.024972 0.002370 0.000416 0.000783 -0.000016 9 C -0.028795 -0.038494 0.340307 -0.040484 0.000041 0.003313 10 H 0.000414 0.002371 -0.024950 -0.003803 -0.000016 0.000782 11 H 0.006063 -0.000183 0.371854 -0.032589 -0.000111 -0.005854 12 H -0.032572 0.371857 -0.000183 0.006061 -0.005851 -0.000111 13 C -0.033175 -0.043450 0.372685 -0.038620 -0.000171 0.003785 14 H 0.000997 0.001475 -0.033348 0.004915 0.000018 -0.000182 15 H 0.001981 0.001741 -0.030941 -0.004045 -0.000014 0.000583 16 C -0.038611 0.372640 -0.043444 -0.033185 0.003786 -0.000170 17 H 0.004915 -0.033379 0.001465 0.000996 -0.000182 0.000018 18 H -0.004048 -0.030933 0.001750 0.001977 0.000582 -0.000014 19 C 0.004407 -0.025455 -0.000171 0.001041 -0.000136 0.000012 20 O 0.000049 0.002222 -0.000006 -0.000006 0.000001 0.000000 21 C 0.001040 -0.000175 -0.025457 0.004405 0.000012 -0.000136 22 O -0.000006 -0.000006 0.002225 0.000048 0.000000 0.000001 23 O -0.000127 0.000217 0.000222 -0.000127 0.000000 0.000000 7 8 9 10 11 12 1 C -0.040487 -0.003799 -0.028795 0.000414 0.006063 -0.032572 2 C 0.340341 -0.024972 -0.038494 0.002371 -0.000183 0.371857 3 C -0.038491 0.002370 0.340307 -0.024950 0.371854 -0.000183 4 C -0.028804 0.000416 -0.040484 -0.003803 -0.032589 0.006061 5 H 0.003312 0.000783 0.000041 -0.000016 -0.000111 -0.005851 6 H 0.000041 -0.000016 0.003313 0.000782 -0.005854 -0.000111 7 C 5.437831 0.357315 0.247541 -0.029649 0.005601 -0.040777 8 H 0.357315 0.537534 -0.029653 -0.006953 -0.000125 -0.003463 9 C 0.247541 -0.029653 5.437744 0.357310 -0.040765 0.005600 10 H -0.029649 -0.006953 0.357310 0.537558 -0.003468 -0.000125 11 H 0.005601 -0.000125 -0.040765 -0.003468 0.582620 0.000004 12 H -0.040777 -0.003463 0.005600 -0.000125 0.000004 0.582583 13 C -0.024710 0.000045 -0.040126 0.005126 -0.036921 0.005347 14 H 0.002012 -0.000015 -0.011959 0.000085 -0.001619 -0.000141 15 H 0.000089 0.000012 0.005757 -0.000150 -0.003090 -0.000146 16 C -0.040137 0.005128 -0.024700 0.000044 0.005346 -0.036934 17 H -0.011981 0.000085 0.002017 -0.000015 -0.000141 -0.001616 18 H 0.005758 -0.000150 0.000089 0.000012 -0.000146 -0.003097 19 C 0.256261 -0.028583 -0.037341 0.003583 -0.000079 -0.002004 20 O -0.066586 -0.000959 0.002652 -0.000027 0.000001 0.002948 21 C -0.037340 0.003586 0.256262 -0.028622 -0.002002 -0.000078 22 O 0.002650 -0.000027 -0.066565 -0.000959 0.002938 0.000001 23 O -0.085244 0.001617 -0.085239 0.001619 0.000082 0.000082 13 14 15 16 17 18 1 C -0.033175 0.000997 0.001981 -0.038611 0.004915 -0.004048 2 C -0.043450 0.001475 0.001741 0.372640 -0.033379 -0.030933 3 C 0.372685 -0.033348 -0.030941 -0.043444 0.001465 0.001750 4 C -0.038620 0.004915 -0.004045 -0.033185 0.000996 0.001977 5 H -0.000171 0.000018 -0.000014 0.003786 -0.000182 0.000582 6 H 0.003785 -0.000182 0.000583 -0.000170 0.000018 -0.000014 7 C -0.024710 0.002012 0.000089 -0.040137 -0.011981 0.005758 8 H 0.000045 -0.000015 0.000012 0.005128 0.000085 -0.000150 9 C -0.040126 -0.011959 0.005757 -0.024700 0.002017 0.000089 10 H 0.005126 0.000085 -0.000150 0.000044 -0.000015 0.000012 11 H -0.036921 -0.001619 -0.003090 0.005346 -0.000141 -0.000146 12 H 0.005347 -0.000141 -0.000146 -0.036934 -0.001616 -0.003097 13 C 5.125244 0.363844 0.370442 0.340394 -0.035404 -0.031450 14 H 0.363844 0.566587 -0.028538 -0.035404 -0.008370 0.003909 15 H 0.370442 -0.028538 0.572594 -0.031448 0.003913 -0.011399 16 C 0.340394 -0.035404 -0.031448 5.125320 0.363849 0.370451 17 H -0.035404 -0.008370 0.003913 0.363849 0.566599 -0.028532 18 H -0.031450 0.003909 -0.011399 0.370451 -0.028532 0.572571 19 C 0.001887 -0.000664 -0.000041 -0.009157 0.011696 0.000157 20 O 0.000044 -0.000002 -0.000001 -0.002792 0.001727 -0.000004 21 C -0.009162 0.011670 0.000158 0.001891 -0.000666 -0.000041 22 O -0.002786 0.001728 -0.000004 0.000044 -0.000002 -0.000001 23 O 0.000941 -0.000653 0.000015 0.000943 -0.000654 0.000016 19 20 21 22 23 1 C 0.004407 0.000049 0.001040 -0.000006 -0.000127 2 C -0.025455 0.002222 -0.000175 -0.000006 0.000217 3 C -0.000171 -0.000006 -0.025457 0.002225 0.000222 4 C 0.001041 -0.000006 0.004405 0.000048 -0.000127 5 H -0.000136 0.000001 0.000012 0.000000 0.000000 6 H 0.000012 0.000000 -0.000136 0.000001 0.000000 7 C 0.256261 -0.066586 -0.037340 0.002650 -0.085244 8 H -0.028583 -0.000959 0.003586 -0.000027 0.001617 9 C -0.037341 0.002652 0.256262 -0.066565 -0.085239 10 H 0.003583 -0.000027 -0.028622 -0.000959 0.001619 11 H -0.000079 0.000001 -0.002002 0.002938 0.000082 12 H -0.002004 0.002948 -0.000078 0.000001 0.000082 13 C 0.001887 0.000044 -0.009162 -0.002786 0.000941 14 H -0.000664 -0.000002 0.011670 0.001728 -0.000653 15 H -0.000041 -0.000001 0.000158 -0.000004 0.000015 16 C -0.009157 -0.002792 0.001891 0.000044 0.000943 17 H 0.011696 0.001727 -0.000666 -0.000002 -0.000654 18 H 0.000157 -0.000004 -0.000041 -0.000001 0.000016 19 C 4.427308 0.590370 -0.015561 0.000523 0.210560 20 O 0.590370 7.999148 0.000522 -0.000046 -0.079759 21 C -0.015561 0.000522 4.427408 0.590368 0.210565 22 O 0.000523 -0.000046 0.590368 7.999114 -0.079768 23 O 0.210560 -0.079759 0.210565 -0.079768 8.331444 Mulliken charges: 1 1 C -0.111852 2 C -0.129445 3 C -0.129434 4 C -0.111901 5 H 0.142543 6 H 0.142546 7 C -0.214545 8 H 0.189824 9 C -0.214511 10 H 0.189832 11 H 0.152584 12 H 0.152615 13 C -0.293808 14 H 0.163655 15 H 0.152532 16 C -0.293854 17 H 0.163660 18 H 0.152543 19 C 0.611384 20 O -0.449496 21 C 0.611352 22 O -0.449469 23 O -0.426754 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.030691 2 C 0.023170 3 C 0.023149 4 C 0.030645 7 C -0.024721 9 C -0.024679 13 C 0.022379 16 C 0.022349 19 C 0.611384 20 O -0.449496 21 C 0.611352 22 O -0.449469 23 O -0.426754 Electronic spatial extent (au): = 1829.9250 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.1655 Y= -0.0007 Z= -1.5434 Tot= 5.3912 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.6835 YY= -82.7389 ZZ= -70.1250 XY= 0.0008 XZ= 2.0156 YZ= 0.0020 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.1677 YY= -4.2231 ZZ= 8.3908 XY= 0.0008 XZ= 2.0156 YZ= 0.0020 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.2991 YYY= -0.0029 ZZZ= -1.2714 XYY= 27.1904 XXY= 0.0042 XXZ= -6.8291 XZZ= -8.8585 YZZ= -0.0020 YYZ= -3.9921 XYZ= 0.0015 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1222.0150 YYYY= -830.8688 ZZZZ= -360.6038 XXXY= -0.0029 XXXZ= -4.4620 YYYX= 0.0098 YYYZ= 0.0089 ZZZX= 5.6023 ZZZY= 0.0024 XXYY= -363.0921 XXZZ= -249.7165 YYZZ= -181.2701 XXYZ= 0.0082 YYXZ= -1.2826 ZZXY= 0.0011 N-N= 8.341454106459D+02 E-N=-3.095351951794D+03 KE= 6.070360800344D+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 -0.008753868 0.002936857 -0.004901895 2 6 -0.005771060 -0.021921017 -0.000705158 3 6 -0.005822266 0.021944213 -0.000645658 4 6 -0.008762201 -0.002943559 -0.004885340 5 1 0.001120793 0.005884116 0.000748413 6 1 0.001117394 -0.005889487 0.000761999 7 6 0.005832168 -0.002600117 -0.018649185 8 1 0.002085474 0.003891285 0.015411204 9 6 0.005915747 0.002602341 -0.018687964 10 1 0.002034574 -0.003914095 0.015412821 11 1 0.001223256 -0.014991899 -0.000150947 12 1 0.001198704 0.014992030 -0.000172288 13 6 0.001947105 0.020153148 0.022115658 14 1 -0.014069787 -0.002719997 -0.003911541 15 1 0.013430863 -0.002898972 -0.007256307 16 6 0.002005186 -0.020133166 0.022167026 17 1 -0.014103883 0.002719561 -0.003895252 18 1 0.013416769 0.002908528 -0.007252776 19 6 0.046411438 -0.027241772 0.014374176 20 8 -0.029867223 0.018378826 -0.012201299 21 6 0.046454244 0.027236725 0.014443410 22 8 -0.029918328 -0.018420261 -0.012223839 23 8 -0.027125098 0.000026710 -0.009895259 ------------------------------------------------------------------- Cartesian Forces: Max 0.046454244 RMS 0.015036048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031806251 RMS 0.006793821 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 --- 0.00424 0.00621 0.00775 0.00821 0.01219 Eigenvalues --- 0.01287 0.01721 0.01969 0.02000 0.02836 Eigenvalues --- 0.03138 0.03572 0.04198 0.04474 0.04478 Eigenvalues --- 0.05014 0.05053 0.05199 0.05226 0.05544 Eigenvalues --- 0.05657 0.06370 0.07618 0.07885 0.07888 Eigenvalues --- 0.07907 0.08329 0.08755 0.09358 0.10615 Eigenvalues --- 0.12117 0.15798 0.15999 0.16004 0.19146 Eigenvalues --- 0.21579 0.24490 0.24718 0.24996 0.24997 Eigenvalues --- 0.26714 0.26780 0.28631 0.28797 0.29165 Eigenvalues --- 0.29863 0.31100 0.31263 0.31461 0.31464 Eigenvalues --- 0.31498 0.31503 0.31646 0.31648 0.31755 Eigenvalues --- 0.31755 0.34453 0.34454 0.42296 0.44564 Eigenvalues --- 0.50581 0.95428 0.95442 RFO step: Lambda=-2.09683614D-02 EMin= 4.23803374D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02790790 RMS(Int)= 0.00097964 Iteration 2 RMS(Cart)= 0.00095467 RMS(Int)= 0.00032971 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00032971 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84287 0.00900 0.00000 0.02555 0.02553 2.86839 R2 2.53989 -0.00619 0.00000 -0.01189 -0.01194 2.52794 R3 2.06571 -0.00455 0.00000 -0.01244 -0.01244 2.05326 R4 2.90297 0.01304 0.00000 0.04127 0.04122 2.94419 R5 2.11294 -0.01501 0.00000 -0.04435 -0.04435 2.06859 R6 2.90073 0.01050 0.00000 0.03550 0.03556 2.93630 R7 2.84289 0.00901 0.00000 0.02556 0.02554 2.86843 R8 2.90271 0.01307 0.00000 0.04139 0.04134 2.94405 R9 2.11295 -0.01501 0.00000 -0.04435 -0.04435 2.06860 R10 2.90099 0.01043 0.00000 0.03527 0.03534 2.93632 R11 2.06572 -0.00455 0.00000 -0.01246 -0.01246 2.05326 R12 2.11835 -0.01583 0.00000 -0.04715 -0.04715 2.07120 R13 2.92778 0.00231 0.00000 0.00224 0.00207 2.92984 R14 2.85522 0.00136 0.00000 0.00346 0.00345 2.85867 R15 2.11841 -0.01583 0.00000 -0.04718 -0.04718 2.07123 R16 2.85529 0.00135 0.00000 0.00342 0.00341 2.85871 R17 2.11764 -0.01436 0.00000 -0.04274 -0.04274 2.07490 R18 2.11497 -0.01525 0.00000 -0.04520 -0.04520 2.06977 R19 2.88239 0.01479 0.00000 0.05104 0.05123 2.93362 R20 2.11773 -0.01438 0.00000 -0.04282 -0.04282 2.07491 R21 2.11493 -0.01524 0.00000 -0.04516 -0.04516 2.06977 R22 2.30522 -0.03174 0.00000 -0.03254 -0.03254 2.27268 R23 2.64266 -0.00071 0.00000 0.00001 0.00004 2.64270 R24 2.30528 -0.03181 0.00000 -0.03261 -0.03261 2.27266 R25 2.64284 -0.00074 0.00000 -0.00005 -0.00003 2.64282 A1 1.99366 0.00134 0.00000 0.00135 0.00132 1.99499 A2 2.08850 0.00342 0.00000 0.02194 0.02196 2.11046 A3 2.20096 -0.00476 0.00000 -0.02329 -0.02327 2.17768 A4 1.86123 -0.00081 0.00000 0.00129 0.00130 1.86253 A5 1.96610 0.00049 0.00000 -0.00063 -0.00067 1.96543 A6 1.87575 0.00051 0.00000 0.00400 0.00395 1.87970 A7 1.92596 -0.00089 0.00000 -0.00809 -0.00806 1.91790 A8 1.89653 0.00221 0.00000 0.00774 0.00763 1.90415 A9 1.93525 -0.00136 0.00000 -0.00349 -0.00339 1.93186 A10 1.86134 -0.00083 0.00000 0.00127 0.00128 1.86263 A11 1.96584 0.00050 0.00000 -0.00049 -0.00053 1.96531 A12 1.87557 0.00052 0.00000 0.00402 0.00398 1.87955 A13 1.92612 -0.00088 0.00000 -0.00809 -0.00806 1.91806 A14 1.89662 0.00221 0.00000 0.00769 0.00758 1.90421 A15 1.93532 -0.00137 0.00000 -0.00359 -0.00349 1.93183 A16 1.99371 0.00134 0.00000 0.00134 0.00132 1.99503 A17 2.20098 -0.00476 0.00000 -0.02330 -0.02329 2.17769 A18 2.08843 0.00342 0.00000 0.02197 0.02198 2.11041 A19 1.91443 -0.00016 0.00000 -0.00496 -0.00488 1.90955 A20 1.91254 -0.00054 0.00000 -0.00259 -0.00254 1.91000 A21 1.97552 0.00036 0.00000 0.01051 0.01055 1.98607 A22 1.94209 0.00005 0.00000 0.00814 0.00801 1.95010 A23 1.90084 -0.00194 0.00000 -0.02100 -0.02104 1.87980 A24 1.81710 0.00233 0.00000 0.01089 0.01080 1.82789 A25 1.91249 -0.00052 0.00000 -0.00248 -0.00244 1.91005 A26 1.91464 -0.00017 0.00000 -0.00507 -0.00499 1.90965 A27 1.97588 0.00034 0.00000 0.01033 0.01036 1.98624 A28 1.94218 0.00004 0.00000 0.00805 0.00793 1.95011 A29 1.81707 0.00232 0.00000 0.01087 0.01077 1.82784 A30 1.90025 -0.00192 0.00000 -0.02070 -0.02074 1.87951 A31 1.90814 0.00118 0.00000 0.00865 0.00865 1.91679 A32 1.90330 -0.00005 0.00000 -0.00455 -0.00452 1.89878 A33 1.92105 -0.00253 0.00000 -0.01086 -0.01078 1.91027 A34 1.87795 -0.00218 0.00000 -0.02249 -0.02253 1.85542 A35 1.92711 0.00191 0.00000 0.01535 0.01533 1.94245 A36 1.92560 0.00167 0.00000 0.01355 0.01350 1.93909 A37 1.92110 -0.00254 0.00000 -0.01089 -0.01081 1.91030 A38 1.90796 0.00118 0.00000 0.00872 0.00872 1.91668 A39 1.90336 -0.00003 0.00000 -0.00445 -0.00442 1.89895 A40 1.92710 0.00191 0.00000 0.01532 0.01530 1.94240 A41 1.92565 0.00167 0.00000 0.01351 0.01346 1.93911 A42 1.87797 -0.00219 0.00000 -0.02256 -0.02259 1.85538 A43 2.32525 -0.01816 0.00000 -0.06553 -0.06577 2.25948 A44 1.93842 -0.00791 0.00000 -0.03163 -0.03183 1.90659 A45 2.01937 0.02609 0.00000 0.09780 0.09749 2.11686 A46 2.32543 -0.01819 0.00000 -0.06564 -0.06587 2.25956 A47 1.93836 -0.00790 0.00000 -0.03158 -0.03178 1.90657 A48 2.01925 0.02610 0.00000 0.09786 0.09755 2.11680 A49 1.91355 0.01118 0.00000 0.04217 0.04231 1.95585 D1 -1.02596 -0.00042 0.00000 -0.00160 -0.00155 -1.02751 D2 -3.14125 0.00093 0.00000 0.00794 0.00796 -3.13329 D3 1.00515 0.00198 0.00000 0.00995 0.00991 1.01506 D4 2.12738 -0.00092 0.00000 -0.00214 -0.00210 2.12528 D5 0.01208 0.00043 0.00000 0.00740 0.00741 0.01949 D6 -2.12470 0.00148 0.00000 0.00941 0.00936 -2.11535 D7 -0.00033 0.00000 0.00000 0.00015 0.00015 -0.00018 D8 -3.12905 -0.00061 0.00000 -0.00096 -0.00094 -3.13000 D9 3.12863 0.00060 0.00000 0.00111 0.00109 3.12973 D10 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D11 -1.16130 -0.00041 0.00000 -0.00615 -0.00609 -1.16738 D12 0.97552 -0.00080 0.00000 -0.00093 -0.00093 0.97459 D13 2.99514 0.00196 0.00000 0.01726 0.01731 3.01245 D14 0.97938 -0.00085 0.00000 -0.01090 -0.01083 0.96855 D15 3.11620 -0.00125 0.00000 -0.00568 -0.00567 3.11053 D16 -1.14737 0.00151 0.00000 0.01251 0.01256 -1.13481 D17 3.10470 -0.00167 0.00000 -0.01530 -0.01519 3.08951 D18 -1.04167 -0.00206 0.00000 -0.01007 -0.01003 -1.05170 D19 0.97795 0.00070 0.00000 0.00811 0.00820 0.98615 D20 -0.96027 0.00038 0.00000 -0.00265 -0.00267 -0.96294 D21 -3.07980 -0.00113 0.00000 -0.02033 -0.02035 -3.10014 D22 1.15453 0.00084 0.00000 0.00440 0.00440 1.15893 D23 1.04750 0.00081 0.00000 0.00485 0.00485 1.05235 D24 -1.07203 -0.00071 0.00000 -0.01283 -0.01283 -1.08486 D25 -3.12089 0.00127 0.00000 0.01190 0.01192 -3.10897 D26 -3.11604 0.00030 0.00000 -0.00233 -0.00233 -3.11837 D27 1.04761 -0.00122 0.00000 -0.02001 -0.02000 1.02761 D28 -1.00124 0.00075 0.00000 0.00472 0.00474 -0.99650 D29 1.02641 0.00041 0.00000 0.00130 0.00125 1.02766 D30 -2.12715 0.00091 0.00000 0.00198 0.00194 -2.12521 D31 -3.14137 -0.00094 0.00000 -0.00817 -0.00819 3.13363 D32 -0.01174 -0.00044 0.00000 -0.00749 -0.00750 -0.01924 D33 -1.00478 -0.00199 0.00000 -0.01020 -0.01016 -1.01494 D34 2.12484 -0.00149 0.00000 -0.00953 -0.00947 2.11538 D35 -0.97499 0.00080 0.00000 0.00093 0.00093 -0.97406 D36 1.16205 0.00040 0.00000 0.00605 0.00598 1.16803 D37 -2.99475 -0.00196 0.00000 -0.01719 -0.01724 -3.01199 D38 -3.11551 0.00124 0.00000 0.00552 0.00552 -3.10999 D39 -0.97847 0.00084 0.00000 0.01064 0.01057 -0.96791 D40 1.14791 -0.00152 0.00000 -0.01259 -0.01265 1.13526 D41 1.04211 0.00206 0.00000 0.01007 0.01003 1.05213 D42 -3.10404 0.00167 0.00000 0.01518 0.01508 -3.08897 D43 -0.97766 -0.00069 0.00000 -0.00805 -0.00814 -0.98580 D44 3.08059 0.00113 0.00000 0.02026 0.02027 3.10086 D45 -1.15370 -0.00085 0.00000 -0.00449 -0.00449 -1.15819 D46 0.96096 -0.00039 0.00000 0.00256 0.00258 0.96354 D47 1.07272 0.00071 0.00000 0.01280 0.01279 1.08552 D48 3.12163 -0.00127 0.00000 -0.01195 -0.01198 3.10965 D49 -1.04690 -0.00081 0.00000 -0.00490 -0.00490 -1.05180 D50 -1.04722 0.00123 0.00000 0.02007 0.02006 -1.02716 D51 1.00168 -0.00075 0.00000 -0.00468 -0.00471 0.99697 D52 3.11634 -0.00029 0.00000 0.00237 0.00236 3.11870 D53 -0.00042 0.00001 0.00000 0.00005 0.00005 -0.00037 D54 -2.12097 0.00055 0.00000 0.00282 0.00278 -2.11819 D55 2.11804 0.00147 0.00000 0.01714 0.01725 2.13528 D56 2.11984 -0.00053 0.00000 -0.00260 -0.00256 2.11728 D57 -0.00071 0.00001 0.00000 0.00017 0.00017 -0.00054 D58 -2.04489 0.00093 0.00000 0.01449 0.01463 -2.03025 D59 -2.11850 -0.00147 0.00000 -0.01722 -0.01733 -2.13583 D60 2.04414 -0.00093 0.00000 -0.01445 -0.01459 2.02954 D61 -0.00004 -0.00001 0.00000 -0.00013 -0.00013 -0.00017 D62 1.07216 -0.00171 0.00000 -0.03664 -0.03600 1.03616 D63 -2.08898 -0.00038 0.00000 0.00810 0.00802 -2.08096 D64 -1.06218 -0.00034 0.00000 -0.02220 -0.02164 -1.08382 D65 2.05987 0.00099 0.00000 0.02254 0.02238 2.08224 D66 -3.13543 -0.00071 0.00000 -0.02741 -0.02650 3.12126 D67 -0.01339 0.00062 0.00000 0.01733 0.01753 0.00414 D68 -1.07212 0.00171 0.00000 0.03669 0.03606 -1.03606 D69 2.08916 0.00040 0.00000 -0.00786 -0.00778 2.08138 D70 3.13537 0.00071 0.00000 0.02744 0.02653 -3.12129 D71 0.01346 -0.00061 0.00000 -0.01711 -0.01731 -0.00385 D72 1.06231 0.00034 0.00000 0.02220 0.02165 1.08395 D73 -2.05960 -0.00097 0.00000 -0.02235 -0.02219 -2.08179 D74 -0.00056 0.00001 0.00000 0.00010 0.00010 -0.00045 D75 2.10751 0.00107 0.00000 0.01381 0.01381 2.12132 D76 -2.10196 0.00061 0.00000 0.00399 0.00403 -2.09793 D77 -2.10882 -0.00105 0.00000 -0.01356 -0.01356 -2.12239 D78 -0.00076 0.00001 0.00000 0.00015 0.00015 -0.00061 D79 2.07295 -0.00045 0.00000 -0.00967 -0.00964 2.06332 D80 2.10071 -0.00060 0.00000 -0.00386 -0.00391 2.09680 D81 -2.07441 0.00046 0.00000 0.00984 0.00980 -2.06461 D82 -0.00070 0.00000 0.00000 0.00002 0.00002 -0.00068 D83 0.02258 -0.00087 0.00000 -0.02842 -0.02955 -0.00697 D84 -3.13482 -0.00027 0.00000 0.00604 0.00837 -3.12645 D85 -0.02261 0.00086 0.00000 0.02833 0.02946 0.00685 D86 3.13490 0.00028 0.00000 -0.00595 -0.00827 3.12663 Item Value Threshold Converged? Maximum Force 0.031806 0.000450 NO RMS Force 0.006794 0.000300 NO Maximum Displacement 0.109367 0.001800 NO RMS Displacement 0.027544 0.001200 NO Predicted change in Energy=-1.133448D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.346912 -0.669067 -0.665856 2 6 0 -1.119126 -1.293601 -0.028295 3 6 0 -1.119300 1.293666 -0.028799 4 6 0 -2.346939 0.668662 -0.666228 5 1 0 -3.143784 -1.288861 -1.067626 6 1 0 -3.143795 1.288206 -1.068413 7 6 0 0.113626 -0.775213 -0.827646 8 1 0 0.084689 -1.181041 -1.845362 9 6 0 0.113648 0.775194 -0.827641 10 1 0 0.085270 1.181042 -1.845385 11 1 0 -1.144463 2.387801 -0.051233 12 1 0 -1.143933 -2.387750 -0.050331 13 6 0 -1.031661 0.776527 1.433833 14 1 0 -0.129812 1.175636 1.916493 15 1 0 -1.883023 1.170679 1.999037 16 6 0 -1.031160 -0.775880 1.434096 17 1 0 -0.128740 -1.174199 1.916350 18 1 0 -1.881878 -1.170407 2.000008 19 6 0 1.442928 -1.159885 -0.216607 20 8 0 1.892177 -2.252076 0.010680 21 6 0 1.442893 1.159758 -0.216354 22 8 0 1.892270 2.251863 0.011050 23 8 0 2.150644 -0.000126 0.114720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517888 0.000000 3 C 2.401082 2.587268 0.000000 4 C 1.337729 2.401033 1.517907 0.000000 5 H 1.086540 2.275845 3.441968 2.151274 0.000000 6 H 2.151277 3.441927 2.275831 1.086539 2.577067 7 C 2.468135 1.558001 2.537425 2.857483 3.306380 8 H 2.750643 2.182561 3.297525 3.274839 3.322580 9 C 2.857695 2.537439 1.557923 2.468175 3.863777 10 H 3.275623 3.297916 2.182581 2.751106 4.139096 11 H 3.341869 3.681561 1.094654 2.186230 4.306760 12 H 2.186298 1.094652 3.681562 3.341887 2.498370 13 C 2.868505 2.535922 1.553836 2.480292 3.870942 14 H 3.871303 3.295160 2.185675 3.441383 4.905379 15 H 3.271316 3.281202 2.170372 2.751522 4.128350 16 C 2.480404 1.553821 2.535912 2.868681 3.314353 17 H 3.441400 2.185582 3.294719 3.871208 4.243554 18 H 2.752168 2.170479 3.281651 3.272196 3.319159 19 C 3.847806 2.572443 3.552491 4.231882 4.666775 20 O 4.575313 3.160401 4.652186 5.192207 5.239411 21 C 4.231935 3.552222 2.572536 3.847906 5.268586 22 O 5.192370 4.651922 3.160583 4.575601 6.249969 23 O 4.613545 3.519223 3.519522 4.613611 5.575818 6 7 8 9 10 6 H 0.000000 7 C 3.863478 0.000000 8 H 4.138109 1.096030 0.000000 9 C 3.306371 1.550406 2.205323 0.000000 10 H 3.322955 2.205341 2.362083 1.096048 0.000000 11 H 2.498218 3.491455 4.179276 2.187728 2.487467 12 H 4.306808 2.187682 2.487528 3.491409 4.179646 13 C 3.314236 2.972182 3.978873 2.534955 3.487756 14 H 4.243398 3.375703 4.444265 2.783863 3.768025 15 H 3.318525 3.970294 4.917507 3.483276 4.319012 16 C 3.871205 2.534958 3.487710 2.971846 3.978814 17 H 4.905386 2.783424 3.767769 3.374667 4.443379 18 H 4.129457 3.483366 4.319071 3.970275 4.917930 19 C 5.268467 1.512740 2.120873 2.425876 3.158495 20 O 6.249724 2.459097 2.803394 3.609752 4.300720 21 C 4.666927 2.425848 3.158754 1.512763 2.120692 22 O 5.239831 3.609733 4.300982 2.459157 2.803259 23 O 5.575903 2.374501 3.082962 2.374557 3.082684 11 12 13 14 15 11 H 0.000000 12 H 4.775551 0.000000 13 C 2.194163 3.496856 0.000000 14 H 2.524045 4.194587 1.097989 0.000000 15 H 2.496090 4.172359 1.095275 1.755160 0.000000 16 C 3.496844 2.194166 1.552407 2.203078 2.198618 17 H 4.194153 2.524115 2.203048 2.349836 2.929641 18 H 4.172794 2.496073 2.198630 2.929271 2.341086 19 C 4.394088 2.868301 3.549257 3.532461 4.626289 20 O 5.545581 3.039752 4.443717 4.412456 5.470004 21 C 2.868756 4.393637 2.998899 2.650035 3.996222 22 O 3.040412 5.545116 3.570756 2.979562 4.401578 23 O 4.072771 4.072128 3.531333 3.135168 4.603466 16 17 18 19 20 16 C 0.000000 17 H 1.097994 0.000000 18 H 1.095275 1.755136 0.000000 19 C 2.998898 2.649500 3.995976 0.000000 20 O 3.570877 2.979514 4.401241 1.202649 0.000000 21 C 3.548467 3.530697 4.625584 2.319643 3.448770 22 O 4.442830 4.410505 5.469193 3.448733 4.503939 23 O 3.530783 3.133674 4.602727 1.398456 2.269120 21 22 23 21 C 0.000000 22 O 1.202641 0.000000 23 O 1.398519 2.269132 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 2.334148 0.669391 -0.693779 2 6 0 1.115973 1.293726 -0.037851 3 6 0 1.116437 -1.293541 -0.038592 4 6 0 2.334322 -0.668338 -0.694273 5 1 0 3.124844 1.289313 -1.107378 6 1 0 3.125139 -1.287753 -1.108399 7 6 0 -0.128549 0.775265 -0.818703 8 1 0 -0.114899 1.181188 -1.836702 9 6 0 -0.128393 -0.775141 -0.818839 10 1 0 -0.115209 -1.180895 -1.836931 11 1 0 1.141386 -2.387671 -0.061500 12 1 0 1.140321 2.387880 -0.060157 13 6 0 1.050645 -0.776543 1.425235 14 1 0 0.156169 -1.175800 1.921306 15 1 0 1.910419 -1.170646 1.977593 16 6 0 1.049971 0.775865 1.425646 17 1 0 0.154826 1.174036 1.921393 18 1 0 1.909020 1.170439 1.978794 19 6 0 -1.448598 1.159728 -0.187796 20 8 0 -1.894519 2.251847 0.046291 21 6 0 -1.448292 -1.159914 -0.187755 22 8 0 -1.894090 -2.252092 0.046253 23 8 0 -2.151141 -0.000142 0.153984 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2640050 0.9058264 0.6710778 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 831.4370713497 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.56D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\3_exo_631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.000036 -0.004894 -0.000063 Ang= -0.56 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.755322180 A.U. after 13 cycles NFock= 13 Conv=0.55D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001493303 -0.001309749 0.000312835 2 6 -0.002421715 -0.003167418 -0.000092493 3 6 -0.002450013 0.003171331 -0.000076372 4 6 0.001493539 0.001312854 0.000310975 5 1 -0.000518865 0.000779221 -0.000095299 6 1 -0.000523410 -0.000780628 -0.000089286 7 6 -0.002103927 0.004369520 -0.004012348 8 1 -0.000541368 -0.000629481 0.001150234 9 6 -0.002061780 -0.004362848 -0.004033791 10 1 -0.000558010 0.000619737 0.001152257 11 1 0.000587383 -0.001081101 -0.000111587 12 1 0.000574146 0.001080390 -0.000110334 13 6 0.001033157 0.001566838 0.001401590 14 1 -0.000739618 -0.000480235 -0.000569713 15 1 0.000309951 -0.000550416 -0.000641463 16 6 0.001046136 -0.001563996 0.001410058 17 1 -0.000745392 0.000479029 -0.000564636 18 1 0.000305110 0.000548903 -0.000649281 19 6 0.005693568 -0.002166169 0.005395964 20 8 -0.003498928 0.008527395 -0.002529517 21 6 0.005715767 0.002146491 0.005391064 22 8 -0.003511969 -0.008524536 -0.002522798 23 8 0.001422935 0.000014866 -0.000426058 ------------------------------------------------------------------- Cartesian Forces: Max 0.008527395 RMS 0.002583204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009530062 RMS 0.001400906 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= -1.08D-02 DEPred=-1.13D-02 R= 9.51D-01 TightC=F SS= 1.41D+00 RLast= 2.85D-01 DXNew= 5.0454D-01 8.5647D-01 Trust test= 9.51D-01 RLast= 2.85D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00423 0.00625 0.00828 0.00860 0.01230 Eigenvalues --- 0.01263 0.01713 0.01938 0.02009 0.02831 Eigenvalues --- 0.03140 0.03545 0.04204 0.04466 0.04482 Eigenvalues --- 0.04984 0.05029 0.05200 0.05247 0.05500 Eigenvalues --- 0.05675 0.06329 0.07595 0.07829 0.07851 Eigenvalues --- 0.07901 0.08443 0.08835 0.09409 0.10568 Eigenvalues --- 0.12130 0.15865 0.15890 0.16007 0.19155 Eigenvalues --- 0.21742 0.23528 0.24752 0.24993 0.26076 Eigenvalues --- 0.26783 0.27893 0.28398 0.28796 0.29180 Eigenvalues --- 0.29905 0.30357 0.31278 0.31463 0.31481 Eigenvalues --- 0.31500 0.31586 0.31647 0.31716 0.31755 Eigenvalues --- 0.33022 0.34454 0.34494 0.42370 0.44661 Eigenvalues --- 0.50761 0.90598 0.95435 RFO step: Lambda=-9.84546922D-04 EMin= 4.23257916D-03 Quartic linear search produced a step of 0.02692. Iteration 1 RMS(Cart)= 0.00739523 RMS(Int)= 0.00018905 Iteration 2 RMS(Cart)= 0.00013545 RMS(Int)= 0.00013053 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00013053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86839 -0.00068 0.00069 -0.00183 -0.00115 2.86724 R2 2.52794 0.00101 -0.00032 0.00081 0.00046 2.52840 R3 2.05326 -0.00003 -0.00033 -0.00048 -0.00082 2.05244 R4 2.94419 0.00085 0.00111 0.00395 0.00509 2.94928 R5 2.06859 -0.00109 -0.00119 -0.00493 -0.00613 2.06247 R6 2.93630 0.00023 0.00096 0.00270 0.00364 2.93994 R7 2.86843 -0.00068 0.00069 -0.00185 -0.00117 2.86726 R8 2.94405 0.00086 0.00111 0.00402 0.00516 2.94921 R9 2.06860 -0.00109 -0.00119 -0.00494 -0.00613 2.06247 R10 2.93632 0.00022 0.00095 0.00269 0.00362 2.93994 R11 2.05326 -0.00003 -0.00034 -0.00048 -0.00082 2.05244 R12 2.07120 -0.00082 -0.00127 -0.00417 -0.00544 2.06575 R13 2.92984 -0.00433 0.00006 -0.01375 -0.01361 2.91623 R14 2.85867 0.00308 0.00009 0.01096 0.01105 2.86972 R15 2.07123 -0.00083 -0.00127 -0.00419 -0.00546 2.06577 R16 2.85871 0.00308 0.00009 0.01095 0.01103 2.86974 R17 2.07490 -0.00103 -0.00115 -0.00472 -0.00587 2.06903 R18 2.06977 -0.00077 -0.00122 -0.00393 -0.00515 2.06462 R19 2.93362 0.00057 0.00138 0.00582 0.00715 2.94077 R20 2.07491 -0.00104 -0.00115 -0.00473 -0.00588 2.06902 R21 2.06977 -0.00077 -0.00122 -0.00393 -0.00515 2.06462 R22 2.27268 -0.00953 -0.00088 -0.01133 -0.01220 2.26047 R23 2.64270 -0.00317 0.00000 -0.00873 -0.00873 2.63397 R24 2.27266 -0.00953 -0.00088 -0.01133 -0.01221 2.26045 R25 2.64282 -0.00319 0.00000 -0.00878 -0.00878 2.63403 A1 1.99499 0.00001 0.00004 0.00272 0.00275 1.99773 A2 2.11046 0.00095 0.00059 0.00538 0.00596 2.11642 A3 2.17768 -0.00096 -0.00063 -0.00813 -0.00876 2.16892 A4 1.86253 -0.00074 0.00004 -0.00291 -0.00287 1.85966 A5 1.96543 0.00046 -0.00002 0.00645 0.00643 1.97186 A6 1.87970 0.00038 0.00011 -0.00007 0.00001 1.87972 A7 1.91790 0.00041 -0.00022 -0.00127 -0.00150 1.91640 A8 1.90415 -0.00043 0.00021 -0.00578 -0.00555 1.89861 A9 1.93186 -0.00013 -0.00009 0.00303 0.00290 1.93476 A10 1.86263 -0.00074 0.00003 -0.00295 -0.00291 1.85971 A11 1.96531 0.00046 -0.00001 0.00654 0.00652 1.97183 A12 1.87955 0.00038 0.00011 -0.00005 0.00004 1.87959 A13 1.91806 0.00041 -0.00022 -0.00137 -0.00160 1.91646 A14 1.90421 -0.00043 0.00020 -0.00577 -0.00554 1.89867 A15 1.93183 -0.00013 -0.00009 0.00304 0.00291 1.93474 A16 1.99503 0.00001 0.00004 0.00268 0.00272 1.99774 A17 2.17769 -0.00096 -0.00063 -0.00813 -0.00876 2.16893 A18 2.11041 0.00095 0.00059 0.00541 0.00600 2.11640 A19 1.90955 -0.00077 -0.00013 -0.00525 -0.00545 1.90410 A20 1.91000 0.00077 -0.00007 0.00442 0.00432 1.91432 A21 1.98607 0.00027 0.00028 -0.00579 -0.00557 1.98050 A22 1.95010 0.00044 0.00022 0.00965 0.00994 1.96004 A23 1.87980 0.00064 -0.00057 0.00267 0.00211 1.88191 A24 1.82789 -0.00133 0.00029 -0.00526 -0.00493 1.82296 A25 1.91005 0.00077 -0.00007 0.00441 0.00431 1.91436 A26 1.90965 -0.00077 -0.00013 -0.00530 -0.00550 1.90415 A27 1.98624 0.00026 0.00028 -0.00586 -0.00565 1.98059 A28 1.95011 0.00044 0.00021 0.00960 0.00989 1.96000 A29 1.82784 -0.00133 0.00029 -0.00523 -0.00491 1.82294 A30 1.87951 0.00064 -0.00056 0.00282 0.00227 1.88179 A31 1.91679 0.00005 0.00023 0.00073 0.00096 1.91775 A32 1.89878 -0.00006 -0.00012 -0.00221 -0.00233 1.89645 A33 1.91027 -0.00004 -0.00029 0.00105 0.00077 1.91104 A34 1.85542 0.00017 -0.00061 0.00249 0.00188 1.85731 A35 1.94245 -0.00022 0.00041 0.00048 0.00090 1.94334 A36 1.93909 0.00010 0.00036 -0.00258 -0.00223 1.93687 A37 1.91030 -0.00004 -0.00029 0.00104 0.00075 1.91105 A38 1.91668 0.00005 0.00023 0.00077 0.00100 1.91768 A39 1.89895 -0.00006 -0.00012 -0.00226 -0.00238 1.89657 A40 1.94240 -0.00022 0.00041 0.00050 0.00092 1.94331 A41 1.93911 0.00010 0.00036 -0.00257 -0.00222 1.93689 A42 1.85538 0.00017 -0.00061 0.00249 0.00188 1.85726 A43 2.25948 -0.00179 -0.00177 -0.00970 -0.01206 2.24742 A44 1.90659 0.00297 -0.00086 0.01306 0.01172 1.91831 A45 2.11686 -0.00117 0.00262 -0.00203 -0.00002 2.11684 A46 2.25956 -0.00180 -0.00177 -0.00975 -0.01210 2.24746 A47 1.90657 0.00298 -0.00086 0.01306 0.01172 1.91830 A48 2.11680 -0.00116 0.00263 -0.00201 0.00002 2.11682 A49 1.95585 -0.00329 0.00114 -0.01534 -0.01406 1.94179 D1 -1.02751 0.00045 -0.00004 0.00509 0.00500 -1.02250 D2 -3.13329 0.00016 0.00021 0.00474 0.00494 -3.12835 D3 1.01506 -0.00024 0.00027 -0.00316 -0.00289 1.01217 D4 2.12528 0.00043 -0.00006 0.00908 0.00900 2.13428 D5 0.01949 0.00014 0.00020 0.00873 0.00894 0.02843 D6 -2.11535 -0.00026 0.00025 0.00083 0.00111 -2.11424 D7 -0.00018 0.00000 0.00000 0.00017 0.00018 0.00000 D8 -3.13000 -0.00004 -0.00003 0.00412 0.00408 -3.12592 D9 3.12973 0.00004 0.00003 -0.00389 -0.00385 3.12588 D10 -0.00009 0.00000 0.00000 0.00005 0.00005 -0.00004 D11 -1.16738 -0.00056 -0.00016 -0.01570 -0.01587 -1.18325 D12 0.97459 -0.00001 -0.00003 -0.00426 -0.00427 0.97033 D13 3.01245 -0.00100 0.00047 -0.01147 -0.01100 3.00144 D14 0.96855 -0.00022 -0.00029 -0.01041 -0.01073 0.95782 D15 3.11053 0.00033 -0.00015 0.00102 0.00088 3.11140 D16 -1.13481 -0.00066 0.00034 -0.00618 -0.00586 -1.14066 D17 3.08951 -0.00039 -0.00041 -0.01115 -0.01160 3.07791 D18 -1.05170 0.00016 -0.00027 0.00028 0.00000 -1.05170 D19 0.98615 -0.00084 0.00022 -0.00692 -0.00673 0.97942 D20 -0.96294 0.00024 -0.00007 0.00385 0.00377 -0.95917 D21 -3.10014 0.00051 -0.00055 0.00205 0.00149 -3.09865 D22 1.15893 0.00031 0.00012 -0.00008 0.00003 1.15896 D23 1.05235 -0.00065 0.00013 -0.00261 -0.00246 1.04989 D24 -1.08486 -0.00039 -0.00035 -0.00441 -0.00474 -1.08960 D25 -3.10897 -0.00059 0.00032 -0.00654 -0.00620 -3.11516 D26 -3.11837 -0.00050 -0.00006 -0.00603 -0.00609 -3.12447 D27 1.02761 -0.00023 -0.00054 -0.00783 -0.00838 1.01923 D28 -0.99650 -0.00043 0.00013 -0.00996 -0.00983 -1.00634 D29 1.02766 -0.00045 0.00003 -0.00527 -0.00520 1.02246 D30 -2.12521 -0.00043 0.00005 -0.00915 -0.00908 -2.13429 D31 3.13363 -0.00016 -0.00022 -0.00501 -0.00522 3.12840 D32 -0.01924 -0.00014 -0.00020 -0.00889 -0.00910 -0.02835 D33 -1.01494 0.00024 -0.00027 0.00297 0.00269 -1.01224 D34 2.11538 0.00026 -0.00025 -0.00091 -0.00119 2.11419 D35 -0.97406 0.00001 0.00002 0.00395 0.00395 -0.97011 D36 1.16803 0.00055 0.00016 0.01530 0.01547 1.18349 D37 -3.01199 0.00100 -0.00046 0.01118 0.01071 -3.00128 D38 -3.10999 -0.00033 0.00015 -0.00137 -0.00122 -3.11122 D39 -0.96791 0.00022 0.00028 0.00998 0.01029 -0.95762 D40 1.13526 0.00066 -0.00034 0.00586 0.00554 1.14080 D41 1.05213 -0.00016 0.00027 -0.00058 -0.00030 1.05183 D42 -3.08897 0.00039 0.00041 0.01077 0.01121 -3.07775 D43 -0.98580 0.00083 -0.00022 0.00665 0.00646 -0.97934 D44 3.10086 -0.00051 0.00055 -0.00231 -0.00175 3.09911 D45 -1.15819 -0.00031 -0.00012 -0.00018 -0.00029 -1.15848 D46 0.96354 -0.00024 0.00007 -0.00407 -0.00399 0.95955 D47 1.08552 0.00039 0.00034 0.00418 0.00450 1.09002 D48 3.10965 0.00059 -0.00032 0.00631 0.00597 3.11562 D49 -1.05180 0.00065 -0.00013 0.00242 0.00226 -1.04954 D50 -1.02716 0.00024 0.00054 0.00771 0.00825 -1.01891 D51 0.99697 0.00044 -0.00013 0.00984 0.00971 1.00668 D52 3.11870 0.00051 0.00006 0.00594 0.00601 3.12471 D53 -0.00037 0.00000 0.00000 0.00023 0.00023 -0.00014 D54 -2.11819 0.00016 0.00007 -0.00240 -0.00235 -2.12053 D55 2.13528 -0.00005 0.00046 -0.00744 -0.00705 2.12823 D56 2.11728 -0.00016 -0.00007 0.00295 0.00290 2.12018 D57 -0.00054 0.00001 0.00000 0.00032 0.00032 -0.00022 D58 -2.03025 -0.00021 0.00039 -0.00472 -0.00439 -2.03464 D59 -2.13583 0.00005 -0.00047 0.00781 0.00742 -2.12840 D60 2.02954 0.00021 -0.00039 0.00518 0.00485 2.03439 D61 -0.00017 0.00000 0.00000 0.00014 0.00014 -0.00003 D62 1.03616 0.00018 -0.00097 0.04300 0.04185 1.07802 D63 -2.08096 -0.00042 0.00022 -0.02061 -0.02057 -2.10153 D64 -1.08382 0.00053 -0.00058 0.05150 0.05083 -1.03300 D65 2.08224 -0.00007 0.00060 -0.01212 -0.01160 2.07065 D66 3.12126 0.00039 -0.00071 0.04178 0.04088 -3.12104 D67 0.00414 -0.00021 0.00047 -0.02183 -0.02154 -0.01740 D68 -1.03606 -0.00017 0.00097 -0.04252 -0.04137 -1.07743 D69 2.08138 0.00042 -0.00021 0.02032 0.02029 2.10167 D70 -3.12129 -0.00038 0.00071 -0.04125 -0.04035 3.12155 D71 -0.00385 0.00021 -0.00047 0.02159 0.02130 0.01746 D72 1.08395 -0.00053 0.00058 -0.05100 -0.05033 1.03362 D73 -2.08179 0.00007 -0.00060 0.01184 0.01132 -2.07047 D74 -0.00045 0.00000 0.00000 0.00019 0.00019 -0.00026 D75 2.12132 -0.00011 0.00037 0.00218 0.00256 2.12388 D76 -2.09793 0.00003 0.00011 0.00395 0.00407 -2.09387 D77 -2.12239 0.00011 -0.00037 -0.00176 -0.00212 -2.12451 D78 -0.00061 0.00000 0.00000 0.00024 0.00024 -0.00037 D79 2.06332 0.00014 -0.00026 0.00201 0.00175 2.06507 D80 2.09680 -0.00003 -0.00011 -0.00351 -0.00361 2.09319 D81 -2.06461 -0.00014 0.00026 -0.00151 -0.00125 -2.06586 D82 -0.00068 0.00000 0.00000 0.00026 0.00026 -0.00042 D83 -0.00697 0.00037 -0.00080 0.03770 0.03686 0.02989 D84 -3.12645 -0.00015 0.00023 -0.01962 -0.01987 3.13686 D85 0.00685 -0.00038 0.00079 -0.03760 -0.03676 -0.02991 D86 3.12663 0.00014 -0.00022 0.01902 0.01927 -3.13729 Item Value Threshold Converged? Maximum Force 0.009530 0.000450 NO RMS Force 0.001401 0.000300 NO Maximum Displacement 0.034863 0.001800 NO RMS Displacement 0.007404 0.001200 NO Predicted change in Energy=-5.106042D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.347820 -0.669139 -0.666293 2 6 0 -1.122420 -1.297259 -0.029118 3 6 0 -1.122538 1.297299 -0.029548 4 6 0 -2.347881 0.668834 -0.666518 5 1 0 -3.150554 -1.280820 -1.067653 6 1 0 -3.150651 1.280316 -1.068111 7 6 0 0.112030 -0.771650 -0.826381 8 1 0 0.087872 -1.186574 -1.837435 9 6 0 0.111996 0.771553 -0.826515 10 1 0 0.088039 1.186264 -1.837670 11 1 0 -1.141531 2.388259 -0.054518 12 1 0 -1.141250 -2.388229 -0.053745 13 6 0 -1.031874 0.778362 1.434298 14 1 0 -0.132966 1.177131 1.915665 15 1 0 -1.882782 1.169364 1.997096 16 6 0 -1.031574 -0.777828 1.434538 17 1 0 -0.132328 -1.176075 1.915701 18 1 0 -1.882087 -1.169009 1.997810 19 6 0 1.442588 -1.150454 -0.200095 20 8 0 1.896541 -2.240279 -0.007528 21 6 0 1.442537 1.150492 -0.200242 22 8 0 1.896295 2.240337 -0.007398 23 8 0 2.163978 0.000034 0.114153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517278 0.000000 3 C 2.402840 2.594559 0.000000 4 C 1.337973 2.402823 1.517289 0.000000 5 H 1.086106 2.278630 3.440525 2.146240 0.000000 6 H 2.146246 3.440513 2.278628 1.086107 2.561137 7 C 2.467184 1.560692 2.537647 2.855120 3.310879 8 H 2.751710 2.178777 3.301995 3.278182 3.329992 9 C 2.855164 2.537638 1.560654 2.467214 3.861945 10 H 3.278422 3.302114 2.178791 2.751914 4.143418 11 H 3.343214 3.685655 1.091410 2.187749 4.304040 12 H 2.187761 1.091410 3.685656 3.343215 2.508320 13 C 2.870445 2.541257 1.555752 2.481391 3.871537 14 H 3.870503 3.299061 2.185760 3.439751 4.903830 15 H 3.269555 3.281451 2.168323 2.749852 4.123510 16 C 2.481493 1.555747 2.541255 2.870528 3.317233 17 H 3.439779 2.185700 3.298802 3.870429 4.245122 18 H 2.750313 2.168405 3.281734 3.270058 3.319424 19 C 3.849181 2.574888 3.549712 4.230250 4.676174 20 O 4.573517 3.162891 4.650783 5.187709 5.245722 21 C 4.230257 3.549616 2.574937 3.849244 5.268793 22 O 5.187648 4.650558 3.162777 4.573520 6.244467 23 O 4.627441 3.536087 3.536204 4.627485 5.592988 6 7 8 9 10 6 H 0.000000 7 C 3.861876 0.000000 8 H 4.143119 1.093149 0.000000 9 C 3.310903 1.543203 2.203815 0.000000 10 H 3.330192 2.203794 2.372838 1.093157 0.000000 11 H 2.508281 3.486002 4.179671 2.186561 2.477149 12 H 4.304051 2.186551 2.477149 3.485975 4.179778 13 C 3.317112 2.970138 3.977315 2.533725 3.482293 14 H 4.244996 3.372920 4.440904 2.782814 3.759847 15 H 3.318930 3.964698 4.912998 3.479968 4.311595 16 C 3.871653 2.533698 3.482246 2.969966 3.977252 17 H 4.903802 2.782497 3.759605 3.372344 4.440383 18 H 4.124115 3.480008 4.311630 3.964715 4.913208 19 C 5.268771 1.518589 2.125428 2.420121 3.158593 20 O 6.244484 2.451912 2.780312 3.595340 4.285008 21 C 4.676263 2.420110 3.158702 1.518603 2.125351 22 O 5.245800 3.595330 4.285224 2.451938 2.780423 23 O 5.593046 2.385497 3.086576 2.385525 3.086467 11 12 13 14 15 11 H 0.000000 12 H 4.776488 0.000000 13 C 2.195533 3.500505 0.000000 14 H 2.523025 4.196070 1.094882 0.000000 15 H 2.498855 4.172803 1.092552 1.751727 0.000000 16 C 3.500498 2.195542 1.556190 2.204733 2.198314 17 H 4.195799 2.523085 2.204712 2.353207 2.927764 18 H 4.173084 2.498843 2.198332 2.927550 2.338373 19 C 4.384216 2.868750 3.537588 3.518019 4.611647 20 O 5.536737 3.041743 4.445972 4.415457 5.470600 21 C 2.868922 4.384059 2.988798 2.638177 3.985774 22 O 3.041790 5.536465 3.576315 2.991066 4.409807 23 O 4.081478 4.081241 3.544298 3.147531 4.614008 16 17 18 19 20 16 C 0.000000 17 H 1.094880 0.000000 18 H 1.092552 1.751699 0.000000 19 C 2.988704 2.637728 3.985548 0.000000 20 O 3.576615 2.991262 4.409879 1.196191 0.000000 21 C 3.537252 3.517148 4.611361 2.300947 3.426454 22 O 4.445325 4.414237 5.469979 3.426433 4.480615 23 O 3.544015 3.146718 4.613618 1.393836 2.259498 21 22 23 21 C 0.000000 22 O 1.196179 0.000000 23 O 1.393870 2.259510 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 2.335210 0.669358 -0.696025 2 6 0 1.120201 1.297374 -0.039150 3 6 0 1.120512 -1.297185 -0.039630 4 6 0 2.335370 -0.668614 -0.696276 5 1 0 3.131317 1.281109 -1.110274 6 1 0 3.131603 -1.280028 -1.110781 7 6 0 -0.126910 0.771683 -0.816403 8 1 0 -0.119101 1.186626 -1.827707 9 6 0 -0.126761 -0.771520 -0.816565 10 1 0 -0.119089 -1.186212 -1.827982 11 1 0 1.139183 -2.388142 -0.064923 12 1 0 1.138548 2.388346 -0.064059 13 6 0 1.053438 -0.778279 1.425498 14 1 0 0.162445 -1.177125 1.921298 15 1 0 1.913346 -1.169225 1.974486 16 6 0 1.053023 0.777911 1.425771 17 1 0 0.161627 1.176081 1.921388 18 1 0 1.912484 1.169148 1.975254 19 6 0 -1.447220 1.150374 -0.168722 20 8 0 -1.898091 2.240160 0.031163 21 6 0 -1.446995 -1.150573 -0.168912 22 8 0 -1.897498 -2.240455 0.031208 23 8 0 -2.163358 -0.000175 0.157103 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2713303 0.9034220 0.6713308 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 831.9687784188 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.52D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\3_exo_631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000025 -0.000135 0.000005 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.755551634 A.U. after 12 cycles NFock= 12 Conv=0.82D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001169183 -0.001137917 0.000639504 2 6 -0.000954457 0.001186970 -0.000021865 3 6 -0.000968714 -0.001184383 -0.000007044 4 6 0.001177785 0.001140125 0.000626573 5 1 -0.000368260 0.000035715 -0.000157348 6 1 -0.000369196 -0.000036625 -0.000156584 7 6 -0.001791424 0.002694427 0.001615299 8 1 0.000487029 -0.000889661 -0.000463149 9 6 -0.001760462 -0.002695146 0.001583677 10 1 0.000475601 0.000886583 -0.000463076 11 1 0.000120751 0.000885457 -0.000041400 12 1 0.000117441 -0.000885653 -0.000039977 13 6 -0.000165927 -0.000744756 -0.001017436 14 1 0.000931269 0.000155352 0.000271947 15 1 -0.000920396 0.000007274 0.000541105 16 6 -0.000166116 0.000746049 -0.001017504 17 1 0.000931800 -0.000156212 0.000275284 18 1 -0.000923813 -0.000006971 0.000535488 19 6 0.002525989 0.001515677 -0.005009944 20 8 0.000163712 -0.002434833 0.002371717 21 6 0.002496405 -0.001538822 -0.004944253 22 8 0.000176653 0.002446959 0.002350179 23 8 -0.002384855 0.000010390 0.002528804 ------------------------------------------------------------------- Cartesian Forces: Max 0.005009944 RMS 0.001477533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002675681 RMS 0.000527476 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.29D-04 DEPred=-5.11D-04 R= 4.49D-01 Trust test= 4.49D-01 RLast= 1.51D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00424 0.00623 0.00867 0.01108 0.01244 Eigenvalues --- 0.01660 0.01712 0.01927 0.02021 0.02728 Eigenvalues --- 0.03143 0.03548 0.04181 0.04390 0.04450 Eigenvalues --- 0.04983 0.05039 0.05184 0.05221 0.05522 Eigenvalues --- 0.05692 0.06202 0.07605 0.07828 0.07865 Eigenvalues --- 0.07915 0.08551 0.08796 0.09391 0.10637 Eigenvalues --- 0.12111 0.15214 0.15841 0.16010 0.19163 Eigenvalues --- 0.21616 0.21945 0.24743 0.24984 0.26238 Eigenvalues --- 0.26791 0.27620 0.28184 0.28809 0.29180 Eigenvalues --- 0.29880 0.30117 0.31278 0.31463 0.31499 Eigenvalues --- 0.31503 0.31585 0.31647 0.31715 0.31755 Eigenvalues --- 0.33858 0.34454 0.34673 0.41812 0.44619 Eigenvalues --- 0.50715 0.91150 0.95435 RFO step: Lambda=-5.72461779D-04 EMin= 4.23831651D-03 Quartic linear search produced a step of -0.35082. Iteration 1 RMS(Cart)= 0.01415091 RMS(Int)= 0.00048638 Iteration 2 RMS(Cart)= 0.00037451 RMS(Int)= 0.00024164 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00024164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86724 -0.00107 0.00040 -0.00321 -0.00281 2.86443 R2 2.52840 0.00057 -0.00016 0.00121 0.00104 2.52944 R3 2.05244 0.00031 0.00029 -0.00016 0.00013 2.05257 R4 2.94928 0.00039 -0.00178 0.00546 0.00366 2.95294 R5 2.06247 0.00088 0.00215 -0.00381 -0.00166 2.06080 R6 2.93994 -0.00025 -0.00128 0.00281 0.00155 2.94149 R7 2.86726 -0.00107 0.00041 -0.00323 -0.00282 2.86443 R8 2.94921 0.00040 -0.00181 0.00554 0.00371 2.95292 R9 2.06247 0.00088 0.00215 -0.00382 -0.00167 2.06080 R10 2.93994 -0.00026 -0.00127 0.00279 0.00154 2.94149 R11 2.05244 0.00031 0.00029 -0.00016 0.00013 2.05257 R12 2.06575 0.00075 0.00191 -0.00343 -0.00152 2.06423 R13 2.91623 -0.00059 0.00478 -0.01436 -0.00963 2.90660 R14 2.86972 0.00096 -0.00388 0.01224 0.00836 2.87808 R15 2.06577 0.00075 0.00192 -0.00345 -0.00154 2.06423 R16 2.86974 0.00096 -0.00387 0.01222 0.00835 2.87809 R17 2.06903 0.00094 0.00206 -0.00345 -0.00139 2.06764 R18 2.06462 0.00100 0.00181 -0.00266 -0.00086 2.06377 R19 2.94077 -0.00074 -0.00251 0.00508 0.00264 2.94341 R20 2.06902 0.00094 0.00206 -0.00345 -0.00139 2.06763 R21 2.06462 0.00100 0.00181 -0.00266 -0.00086 2.06377 R22 2.26047 0.00266 0.00428 -0.00944 -0.00516 2.25532 R23 2.63397 -0.00026 0.00306 -0.00844 -0.00538 2.62859 R24 2.26045 0.00268 0.00428 -0.00943 -0.00515 2.25530 R25 2.63403 -0.00027 0.00308 -0.00851 -0.00543 2.62860 A1 1.99773 -0.00004 -0.00096 0.00248 0.00153 1.99926 A2 2.11642 0.00028 -0.00209 0.00661 0.00452 2.12094 A3 2.16892 -0.00024 0.00307 -0.00915 -0.00608 2.16283 A4 1.85966 0.00004 0.00101 -0.00253 -0.00151 1.85815 A5 1.97186 0.00004 -0.00226 0.00659 0.00431 1.97618 A6 1.87972 -0.00006 0.00000 -0.00032 -0.00033 1.87939 A7 1.91640 -0.00007 0.00053 -0.00204 -0.00150 1.91490 A8 1.89861 0.00004 0.00195 -0.00495 -0.00305 1.89556 A9 1.93476 0.00001 -0.00102 0.00268 0.00170 1.93645 A10 1.85971 0.00003 0.00102 -0.00256 -0.00152 1.85819 A11 1.97183 0.00004 -0.00229 0.00669 0.00439 1.97622 A12 1.87959 -0.00006 -0.00001 -0.00025 -0.00027 1.87932 A13 1.91646 -0.00007 0.00056 -0.00216 -0.00158 1.91488 A14 1.89867 0.00004 0.00194 -0.00499 -0.00309 1.89558 A15 1.93474 0.00001 -0.00102 0.00269 0.00170 1.93644 A16 1.99774 -0.00004 -0.00095 0.00245 0.00151 1.99925 A17 2.16893 -0.00024 0.00307 -0.00915 -0.00609 2.16284 A18 2.11640 0.00028 -0.00210 0.00665 0.00454 2.12094 A19 1.90410 -0.00002 0.00191 -0.00529 -0.00334 1.90076 A20 1.91432 -0.00004 -0.00152 0.00398 0.00248 1.91680 A21 1.98050 -0.00006 0.00195 -0.00625 -0.00432 1.97619 A22 1.96004 0.00032 -0.00349 0.01403 0.01044 1.97048 A23 1.88191 -0.00032 -0.00074 -0.00194 -0.00274 1.87918 A24 1.82296 0.00012 0.00173 -0.00409 -0.00227 1.82069 A25 1.91436 -0.00004 -0.00151 0.00396 0.00247 1.91683 A26 1.90415 -0.00002 0.00193 -0.00533 -0.00337 1.90079 A27 1.98059 -0.00007 0.00198 -0.00643 -0.00447 1.97612 A28 1.96000 0.00032 -0.00347 0.01399 0.01041 1.97041 A29 1.82294 0.00013 0.00172 -0.00405 -0.00225 1.82069 A30 1.88179 -0.00031 -0.00080 -0.00168 -0.00253 1.87925 A31 1.91775 -0.00005 -0.00034 0.00067 0.00034 1.91809 A32 1.89645 0.00015 0.00082 -0.00104 -0.00022 1.89623 A33 1.91104 0.00007 -0.00027 0.00081 0.00053 1.91157 A34 1.85731 0.00015 -0.00066 0.00337 0.00271 1.86002 A35 1.94334 -0.00012 -0.00031 -0.00007 -0.00038 1.94297 A36 1.93687 -0.00020 0.00078 -0.00371 -0.00294 1.93393 A37 1.91105 0.00007 -0.00026 0.00080 0.00053 1.91157 A38 1.91768 -0.00005 -0.00035 0.00073 0.00038 1.91806 A39 1.89657 0.00015 0.00084 -0.00113 -0.00029 1.89627 A40 1.94331 -0.00012 -0.00032 -0.00004 -0.00035 1.94297 A41 1.93689 -0.00020 0.00078 -0.00372 -0.00295 1.93394 A42 1.85726 0.00016 -0.00066 0.00338 0.00272 1.85998 A43 2.24742 0.00033 0.00423 -0.00936 -0.00635 2.24107 A44 1.91831 -0.00045 -0.00411 0.01046 0.00538 1.92369 A45 2.11684 0.00018 0.00001 0.00135 0.00008 2.11692 A46 2.24746 0.00033 0.00424 -0.00943 -0.00639 2.24107 A47 1.91830 -0.00045 -0.00411 0.01046 0.00539 1.92368 A48 2.11682 0.00018 -0.00001 0.00137 0.00011 2.11693 A49 1.94179 0.00069 0.00493 -0.01137 -0.00614 1.93564 D1 -1.02250 -0.00005 -0.00176 0.00470 0.00299 -1.01952 D2 -3.12835 -0.00002 -0.00173 0.00499 0.00328 -3.12507 D3 1.01217 -0.00001 0.00101 -0.00248 -0.00146 1.01070 D4 2.13428 -0.00002 -0.00316 0.00885 0.00572 2.14000 D5 0.02843 0.00001 -0.00314 0.00914 0.00602 0.03445 D6 -2.11424 0.00002 -0.00039 0.00168 0.00127 -2.11297 D7 0.00000 0.00000 -0.00006 0.00009 0.00003 0.00002 D8 -3.12592 0.00003 -0.00143 0.00422 0.00277 -3.12315 D9 3.12588 -0.00003 0.00135 -0.00404 -0.00267 3.12321 D10 -0.00004 0.00000 -0.00002 0.00008 0.00007 0.00003 D11 -1.18325 -0.00031 0.00557 -0.02049 -0.01488 -1.19813 D12 0.97033 0.00005 0.00150 -0.00389 -0.00244 0.96789 D13 3.00144 0.00014 0.00386 -0.01022 -0.00629 2.99515 D14 0.95782 -0.00028 0.00376 -0.01526 -0.01146 0.94637 D15 3.11140 0.00009 -0.00031 0.00133 0.00098 3.11239 D16 -1.14066 0.00018 0.00205 -0.00499 -0.00287 -1.14353 D17 3.07791 -0.00028 0.00407 -0.01634 -0.01221 3.06569 D18 -1.05170 0.00009 0.00000 0.00025 0.00023 -1.05147 D19 0.97942 0.00018 0.00236 -0.00607 -0.00362 0.97580 D20 -0.95917 -0.00005 -0.00132 0.00324 0.00193 -0.95724 D21 -3.09865 0.00008 -0.00052 0.00229 0.00177 -3.09689 D22 1.15896 -0.00016 -0.00001 -0.00153 -0.00154 1.15742 D23 1.04989 -0.00002 0.00086 -0.00243 -0.00156 1.04833 D24 -1.08960 0.00011 0.00166 -0.00339 -0.00172 -1.09132 D25 -3.11516 -0.00013 0.00217 -0.00720 -0.00503 -3.12019 D26 -3.12447 -0.00007 0.00214 -0.00649 -0.00433 -3.12880 D27 1.01923 0.00007 0.00294 -0.00744 -0.00450 1.01474 D28 -1.00634 -0.00018 0.00345 -0.01126 -0.00780 -1.01414 D29 1.02246 0.00005 0.00182 -0.00479 -0.00302 1.01945 D30 -2.13429 0.00002 0.00318 -0.00894 -0.00578 -2.14007 D31 3.12840 0.00002 0.00183 -0.00518 -0.00338 3.12503 D32 -0.02835 -0.00002 0.00319 -0.00933 -0.00615 -0.03449 D33 -1.01224 0.00001 -0.00095 0.00241 0.00146 -1.01078 D34 2.11419 -0.00002 0.00042 -0.00174 -0.00131 2.11289 D35 -0.97011 -0.00005 -0.00139 0.00369 0.00234 -0.96776 D36 1.18349 0.00031 -0.00543 0.02019 0.01472 1.19821 D37 -3.00128 -0.00014 -0.00376 0.01009 0.00627 -2.99501 D38 -3.11122 -0.00009 0.00043 -0.00158 -0.00111 -3.11233 D39 -0.95762 0.00027 -0.00361 0.01492 0.01126 -0.94635 D40 1.14080 -0.00018 -0.00194 0.00482 0.00281 1.14361 D41 1.05183 -0.00008 0.00011 -0.00041 -0.00028 1.05155 D42 -3.07775 0.00028 -0.00393 0.01608 0.01209 -3.06567 D43 -0.97934 -0.00018 -0.00227 0.00599 0.00364 -0.97570 D44 3.09911 -0.00009 0.00061 -0.00262 -0.00201 3.09710 D45 -1.15848 0.00016 0.00010 0.00120 0.00129 -1.15719 D46 0.95955 0.00005 0.00140 -0.00350 -0.00212 0.95743 D47 1.09002 -0.00011 -0.00158 0.00307 0.00149 1.09151 D48 3.11562 0.00013 -0.00209 0.00689 0.00480 3.12041 D49 -1.04954 0.00002 -0.00079 0.00219 0.00139 -1.04816 D50 -1.01891 -0.00007 -0.00289 0.00728 0.00438 -1.01453 D51 1.00668 0.00018 -0.00341 0.01110 0.00769 1.01438 D52 3.12471 0.00007 -0.00211 0.00640 0.00428 3.12899 D53 -0.00014 0.00000 -0.00008 0.00014 0.00006 -0.00008 D54 -2.12053 -0.00016 0.00082 -0.00523 -0.00444 -2.12498 D55 2.12823 -0.00003 0.00247 -0.00775 -0.00525 2.12298 D56 2.12018 0.00016 -0.00102 0.00562 0.00464 2.12481 D57 -0.00022 0.00000 -0.00011 0.00024 0.00013 -0.00009 D58 -2.03464 0.00014 0.00154 -0.00228 -0.00067 -2.03531 D59 -2.12840 0.00002 -0.00260 0.00783 0.00520 -2.12321 D60 2.03439 -0.00014 -0.00170 0.00246 0.00069 2.03508 D61 -0.00003 -0.00001 -0.00005 -0.00006 -0.00011 -0.00014 D62 1.07802 -0.00118 -0.01468 -0.04897 -0.06346 1.01456 D63 -2.10153 0.00072 0.00722 0.02628 0.03363 -2.06790 D64 -1.03300 -0.00089 -0.01783 -0.03697 -0.05465 -1.08765 D65 2.07065 0.00100 0.00407 0.03828 0.04244 2.11308 D66 -3.12104 -0.00118 -0.01434 -0.05014 -0.06422 3.09793 D67 -0.01740 0.00072 0.00756 0.02511 0.03287 0.01547 D68 -1.07743 0.00117 0.01451 0.04867 0.06299 -1.01444 D69 2.10167 -0.00070 -0.00712 -0.02627 -0.03352 2.06815 D70 3.12155 0.00117 0.01416 0.04994 0.06383 -3.09781 D71 0.01746 -0.00070 -0.00747 -0.02500 -0.03268 -0.01522 D72 1.03362 0.00088 0.01766 0.03669 0.05419 1.08781 D73 -2.07047 -0.00099 -0.00397 -0.03825 -0.04232 -2.11279 D74 -0.00026 0.00000 -0.00007 0.00020 0.00014 -0.00012 D75 2.12388 -0.00009 -0.00090 0.00164 0.00075 2.12463 D76 -2.09387 -0.00010 -0.00143 0.00343 0.00201 -2.09186 D77 -2.12451 0.00009 0.00075 -0.00114 -0.00040 -2.12491 D78 -0.00037 0.00000 -0.00008 0.00029 0.00021 -0.00016 D79 2.06507 -0.00001 -0.00061 0.00208 0.00147 2.06654 D80 2.09319 0.00011 0.00127 -0.00291 -0.00164 2.09154 D81 -2.06586 0.00001 0.00044 -0.00147 -0.00103 -2.06689 D82 -0.00042 0.00000 -0.00009 0.00032 0.00023 -0.00019 D83 0.02989 -0.00121 -0.01293 -0.04323 -0.05616 -0.02627 D84 3.13686 0.00053 0.00697 0.02512 0.03269 -3.11364 D85 -0.02991 0.00120 0.01290 0.04319 0.05608 0.02617 D86 -3.13729 -0.00051 -0.00676 -0.02488 -0.03224 3.11366 Item Value Threshold Converged? Maximum Force 0.002676 0.000450 NO RMS Force 0.000527 0.000300 NO Maximum Displacement 0.077768 0.001800 NO RMS Displacement 0.014207 0.001200 NO Predicted change in Energy=-3.933916D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.348399 -0.669404 -0.663930 2 6 0 -1.121185 -1.299017 -0.035321 3 6 0 -1.121314 1.299043 -0.035716 4 6 0 -2.348478 0.669117 -0.664120 5 1 0 -3.158008 -1.275652 -1.059876 6 1 0 -3.158167 1.275163 -1.060212 7 6 0 0.109515 -0.769107 -0.839298 8 1 0 0.084844 -1.194276 -1.845198 9 6 0 0.109464 0.768998 -0.839468 10 1 0 0.084852 1.193875 -1.845494 11 1 0 -1.136117 2.389152 -0.062071 12 1 0 -1.135927 -2.389136 -0.061354 13 6 0 -1.020059 0.779034 1.427925 14 1 0 -0.118389 1.177084 1.903011 15 1 0 -1.868452 1.166936 1.995764 16 6 0 -1.019873 -0.778553 1.428155 17 1 0 -0.118035 -1.176247 1.903213 18 1 0 -1.868062 -1.166504 1.996267 19 6 0 1.444781 -1.145634 -0.210914 20 8 0 1.868335 -2.234283 0.033625 21 6 0 1.444617 1.145755 -0.210973 22 8 0 1.868016 2.234472 0.033486 23 8 0 2.149661 0.000115 0.142995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515789 0.000000 3 C 2.403159 2.598059 0.000000 4 C 1.338521 2.403162 1.515794 0.000000 5 H 1.086175 2.280112 3.438907 2.143382 0.000000 6 H 2.143386 3.438910 2.280117 1.086176 2.550815 7 C 2.466179 1.562628 2.537308 2.853227 3.313903 8 H 2.755278 2.177414 3.308426 3.284545 3.337581 9 C 2.853228 2.537289 1.562619 2.466212 3.860771 10 H 3.284602 3.308438 2.177428 2.755378 4.151132 11 H 3.344642 3.688296 1.090529 2.188791 4.302842 12 H 2.188759 1.090530 3.688297 3.344626 2.515096 13 C 2.870248 2.543543 1.556569 2.480612 3.870623 14 H 3.869322 3.300576 2.186182 3.438239 4.902438 15 H 3.267486 3.280950 2.168543 2.748315 4.118996 16 C 2.480668 1.556569 2.543543 2.870288 3.317985 17 H 3.438261 2.186159 3.300466 3.869295 4.246318 18 H 2.748542 2.168579 3.281083 3.267715 3.319019 19 C 3.849706 2.576536 3.548519 4.229365 4.682233 20 O 4.551513 3.133162 4.628952 5.167019 5.232479 21 C 4.229297 3.548395 2.576474 3.849688 5.269537 22 O 5.166919 4.628780 3.133036 4.551463 6.227145 23 O 4.618650 3.523914 3.523979 4.618685 5.589797 6 7 8 9 10 6 H 0.000000 7 C 3.860776 0.000000 8 H 4.151079 1.092343 0.000000 9 C 3.313963 1.538105 2.206025 0.000000 10 H 3.337731 2.205977 2.388151 1.092344 0.000000 11 H 2.515143 3.482856 4.184644 2.186485 2.469828 12 H 4.302820 2.186509 2.469833 3.482854 4.184666 13 C 3.317903 2.968667 3.978455 2.533178 3.479683 14 H 4.246241 3.370439 4.440014 2.782021 3.754049 15 H 3.318745 3.962095 4.913622 3.479805 4.309453 16 C 3.870662 2.533170 3.479664 2.968573 3.978400 17 H 4.902418 2.781889 3.753941 3.370168 4.439758 18 H 4.119244 3.479823 4.309463 3.962091 4.913694 19 C 5.269601 1.523014 2.126659 2.417430 3.161418 20 O 6.227232 2.449935 2.791492 3.588261 4.296995 21 C 4.682263 2.417434 3.161554 1.523019 2.126720 22 O 5.232492 3.588254 4.297147 2.449932 2.791610 23 O 5.589857 2.391400 3.105310 2.391405 3.105252 11 12 13 14 15 11 H 0.000000 12 H 4.778289 0.000000 13 C 2.196825 3.502668 0.000000 14 H 2.523178 4.196670 1.094147 0.000000 15 H 2.502961 4.173006 1.092099 1.752549 0.000000 16 C 3.502663 2.196834 1.557588 2.205148 2.197088 17 H 4.196535 2.523237 2.205146 2.353331 2.926266 18 H 4.173151 2.502929 2.197098 2.926167 2.333440 19 C 4.379258 2.868574 3.530663 3.508162 4.603794 20 O 5.514711 3.009749 4.400792 4.367963 5.420503 21 C 2.868518 4.379162 2.982465 2.629239 3.980774 22 O 3.009630 5.514565 3.521894 2.925577 4.353317 23 O 4.067664 4.067600 3.507832 3.102735 4.575965 16 17 18 19 20 16 C 0.000000 17 H 1.094145 0.000000 18 H 1.092099 1.752526 0.000000 19 C 2.982585 2.629233 3.980830 0.000000 20 O 3.522159 2.925827 4.353478 1.193463 0.000000 21 C 3.530356 3.507615 4.603509 2.291390 3.415264 22 O 4.400379 4.367298 5.420095 3.415257 4.468756 23 O 3.507692 3.102360 4.575774 1.390989 2.254693 21 22 23 21 C 0.000000 22 O 1.193453 0.000000 23 O 1.390997 2.254699 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 2.339101 0.669529 -0.673361 2 6 0 1.115313 1.299107 -0.038073 3 6 0 1.115547 -1.298953 -0.038404 4 6 0 2.339235 -0.668992 -0.673518 5 1 0 3.146510 1.275801 -1.073738 6 1 0 3.146773 -1.275014 -1.074012 7 6 0 -0.119739 0.769126 -0.835303 8 1 0 -0.100580 1.194271 -1.841333 9 6 0 -0.119625 -0.768979 -0.835434 10 1 0 -0.100490 -1.193880 -1.841570 11 1 0 1.130251 -2.389062 -0.064813 12 1 0 1.129867 2.389226 -0.064213 13 6 0 1.022267 -0.778912 1.425755 14 1 0 0.123222 -1.176986 1.905769 15 1 0 1.873765 -1.166764 1.988961 16 6 0 1.022018 0.778676 1.425947 17 1 0 0.122772 1.176345 1.905914 18 1 0 1.873281 1.166676 1.989408 19 6 0 -1.451567 1.145614 -0.199644 20 8 0 -1.873824 2.234252 0.047178 21 6 0 -1.451309 -1.145776 -0.199646 22 8 0 -1.873322 -2.234504 0.047148 23 8 0 -2.154456 -0.000155 0.158139 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2738557 0.9108381 0.6766126 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 833.3676884009 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.57D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\3_exo_631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000014 0.003278 0.000011 Ang= 0.38 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.755430944 A.U. after 13 cycles NFock= 13 Conv=0.24D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000652829 -0.000423289 0.000395977 2 6 0.000623420 0.002299700 0.000736811 3 6 0.000616471 -0.002303588 0.000740425 4 6 0.000658043 0.000426779 0.000389987 5 1 -0.000048356 -0.000375899 -0.000093802 6 1 -0.000047534 0.000375369 -0.000095938 7 6 0.001677482 0.000439852 -0.000670388 8 1 -0.000121324 -0.000201373 -0.001452271 9 6 0.001672669 -0.000445602 -0.000665914 10 1 -0.000116245 0.000207879 -0.001448135 11 1 -0.000104075 0.001330948 0.000008843 12 1 -0.000099776 -0.001330267 0.000010064 13 6 -0.000622880 -0.001436102 -0.001393771 14 1 0.000986879 0.000346402 0.000419787 15 1 -0.001009492 0.000319207 0.000750849 16 6 -0.000625851 0.001434535 -0.001396190 17 1 0.000989311 -0.000346056 0.000420371 18 1 -0.001011600 -0.000318161 0.000748020 19 6 -0.006211848 0.003145986 0.003367087 20 8 0.004192619 -0.007483958 -0.000298176 21 6 -0.006205632 -0.003162855 0.003338135 22 8 0.004194743 0.007496413 -0.000288946 23 8 -0.000039852 0.000004080 -0.003522826 ------------------------------------------------------------------- Cartesian Forces: Max 0.007496413 RMS 0.002164317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008267594 RMS 0.001130127 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 1 2 4 3 DE= 1.21D-04 DEPred=-3.93D-04 R=-3.07D-01 Trust test=-3.07D-01 RLast= 2.03D-01 DXMaxT set to 2.52D-01 ITU= -1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.56703. Iteration 1 RMS(Cart)= 0.00808939 RMS(Int)= 0.00015163 Iteration 2 RMS(Cart)= 0.00012013 RMS(Int)= 0.00006629 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006629 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86443 -0.00090 0.00160 0.00000 0.00160 2.86602 R2 2.52944 0.00011 -0.00059 0.00000 -0.00058 2.52886 R3 2.05257 0.00028 -0.00007 0.00000 -0.00007 2.05250 R4 2.95294 -0.00012 -0.00207 0.00000 -0.00207 2.95087 R5 2.06080 0.00133 0.00094 0.00000 0.00094 2.06175 R6 2.94149 -0.00019 -0.00088 0.00000 -0.00088 2.94060 R7 2.86443 -0.00090 0.00160 0.00000 0.00160 2.86604 R8 2.95292 -0.00011 -0.00211 0.00000 -0.00210 2.95082 R9 2.06080 0.00133 0.00094 0.00000 0.00094 2.06175 R10 2.94149 -0.00019 -0.00088 0.00000 -0.00088 2.94061 R11 2.05257 0.00028 -0.00007 0.00000 -0.00007 2.05250 R12 2.06423 0.00142 0.00086 0.00000 0.00086 2.06509 R13 2.90660 0.00122 0.00546 0.00000 0.00547 2.91207 R14 2.87808 -0.00077 -0.00474 0.00000 -0.00474 2.87334 R15 2.06423 0.00142 0.00087 0.00000 0.00087 2.06510 R16 2.87809 -0.00077 -0.00473 0.00000 -0.00473 2.87336 R17 2.06764 0.00112 0.00079 0.00000 0.00079 2.06843 R18 2.06377 0.00129 0.00049 0.00000 0.00049 2.06425 R19 2.94341 -0.00058 -0.00150 0.00000 -0.00151 2.94191 R20 2.06763 0.00112 0.00079 0.00000 0.00079 2.06842 R21 2.06377 0.00129 0.00049 0.00000 0.00049 2.06425 R22 2.25532 0.00825 0.00292 0.00000 0.00292 2.25824 R23 2.62859 0.00152 0.00305 0.00000 0.00305 2.63164 R24 2.25530 0.00827 0.00292 0.00000 0.00292 2.25822 R25 2.62860 0.00152 0.00308 0.00000 0.00308 2.63168 A1 1.99926 0.00004 -0.00087 0.00000 -0.00087 1.99839 A2 2.12094 -0.00029 -0.00256 0.00000 -0.00256 2.11838 A3 2.16283 0.00025 0.00345 0.00000 0.00345 2.16629 A4 1.85815 0.00007 0.00085 0.00000 0.00085 1.85900 A5 1.97618 -0.00010 -0.00245 0.00000 -0.00244 1.97374 A6 1.87939 -0.00030 0.00019 0.00000 0.00019 1.87957 A7 1.91490 -0.00020 0.00085 0.00000 0.00085 1.91575 A8 1.89556 0.00043 0.00173 0.00000 0.00174 1.89730 A9 1.93645 0.00011 -0.00096 0.00000 -0.00097 1.93549 A10 1.85819 0.00007 0.00086 0.00000 0.00086 1.85905 A11 1.97622 -0.00010 -0.00249 0.00000 -0.00248 1.97374 A12 1.87932 -0.00029 0.00015 0.00000 0.00015 1.87947 A13 1.91488 -0.00020 0.00090 0.00000 0.00089 1.91577 A14 1.89558 0.00043 0.00175 0.00000 0.00176 1.89734 A15 1.93644 0.00011 -0.00096 0.00000 -0.00097 1.93547 A16 1.99925 0.00004 -0.00086 0.00000 -0.00086 1.99840 A17 2.16284 0.00025 0.00345 0.00000 0.00345 2.16629 A18 2.12094 -0.00029 -0.00257 0.00000 -0.00257 2.11837 A19 1.90076 0.00053 0.00189 0.00000 0.00189 1.90265 A20 1.91680 -0.00028 -0.00141 0.00000 -0.00141 1.91539 A21 1.97619 -0.00082 0.00245 0.00000 0.00246 1.97865 A22 1.97048 -0.00032 -0.00592 0.00000 -0.00590 1.96458 A23 1.87918 -0.00009 0.00155 0.00000 0.00156 1.88074 A24 1.82069 0.00094 0.00129 0.00000 0.00126 1.82195 A25 1.91683 -0.00028 -0.00140 0.00000 -0.00140 1.91543 A26 1.90079 0.00053 0.00191 0.00000 0.00191 1.90270 A27 1.97612 -0.00082 0.00253 0.00000 0.00255 1.97866 A28 1.97041 -0.00032 -0.00590 0.00000 -0.00588 1.96452 A29 1.82069 0.00094 0.00127 0.00000 0.00125 1.82194 A30 1.87925 -0.00009 0.00144 0.00000 0.00145 1.88070 A31 1.91809 -0.00006 -0.00019 0.00000 -0.00019 1.91790 A32 1.89623 0.00011 0.00013 0.00000 0.00013 1.89635 A33 1.91157 0.00005 -0.00030 0.00000 -0.00030 1.91127 A34 1.86002 0.00005 -0.00154 0.00000 -0.00154 1.85848 A35 1.94297 -0.00001 0.00021 0.00000 0.00021 1.94318 A36 1.93393 -0.00013 0.00167 0.00000 0.00167 1.93560 A37 1.91157 0.00006 -0.00030 0.00000 -0.00030 1.91128 A38 1.91806 -0.00006 -0.00022 0.00000 -0.00022 1.91785 A39 1.89627 0.00011 0.00017 0.00000 0.00017 1.89644 A40 1.94297 -0.00001 0.00020 0.00000 0.00020 1.94316 A41 1.93394 -0.00013 0.00167 0.00000 0.00167 1.93562 A42 1.85998 0.00005 -0.00154 0.00000 -0.00154 1.85844 A43 2.24107 0.00149 0.00360 0.00000 0.00396 2.24503 A44 1.92369 -0.00213 -0.00305 0.00000 -0.00278 1.92092 A45 2.11692 0.00074 -0.00005 0.00000 0.00031 2.11723 A46 2.24107 0.00149 0.00363 0.00000 0.00398 2.24505 A47 1.92368 -0.00213 -0.00306 0.00000 -0.00278 1.92090 A48 2.11693 0.00073 -0.00006 0.00000 0.00029 2.11722 A49 1.93564 0.00241 0.00348 0.00000 0.00340 1.93905 D1 -1.01952 -0.00027 -0.00169 0.00000 -0.00170 -1.02122 D2 -3.12507 -0.00002 -0.00186 0.00000 -0.00187 -3.12693 D3 1.01070 0.00012 0.00083 0.00000 0.00083 1.01153 D4 2.14000 -0.00026 -0.00324 0.00000 -0.00325 2.13675 D5 0.03445 -0.00001 -0.00341 0.00000 -0.00341 0.03103 D6 -2.11297 0.00013 -0.00072 0.00000 -0.00072 -2.11369 D7 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00001 D8 -3.12315 0.00002 -0.00157 0.00000 -0.00156 -3.12471 D9 3.12321 -0.00002 0.00151 0.00000 0.00151 3.12472 D10 0.00003 0.00000 -0.00004 0.00000 -0.00004 -0.00001 D11 -1.19813 0.00029 0.00844 0.00000 0.00843 -1.18971 D12 0.96789 0.00007 0.00138 0.00000 0.00139 0.96928 D13 2.99515 0.00056 0.00357 0.00000 0.00355 2.99870 D14 0.94637 0.00010 0.00650 0.00000 0.00649 0.95285 D15 3.11239 -0.00012 -0.00056 0.00000 -0.00055 3.11184 D16 -1.14353 0.00037 0.00163 0.00000 0.00161 -1.14192 D17 3.06569 0.00039 0.00692 0.00000 0.00691 3.07261 D18 -1.05147 0.00016 -0.00013 0.00000 -0.00012 -1.05159 D19 0.97580 0.00066 0.00206 0.00000 0.00204 0.97783 D20 -0.95724 -0.00010 -0.00109 0.00000 -0.00110 -0.95834 D21 -3.09689 -0.00009 -0.00100 0.00000 -0.00100 -3.09789 D22 1.15742 -0.00017 0.00087 0.00000 0.00087 1.15830 D23 1.04833 0.00005 0.00089 0.00000 0.00088 1.04921 D24 -1.09132 0.00007 0.00098 0.00000 0.00098 -1.09034 D25 -3.12019 -0.00002 0.00285 0.00000 0.00285 -3.11734 D26 -3.12880 0.00015 0.00246 0.00000 0.00245 -3.12635 D27 1.01474 0.00017 0.00255 0.00000 0.00255 1.01729 D28 -1.01414 0.00008 0.00442 0.00000 0.00442 -1.00971 D29 1.01945 0.00027 0.00171 0.00000 0.00172 1.02116 D30 -2.14007 0.00026 0.00328 0.00000 0.00329 -2.13679 D31 3.12503 0.00002 0.00192 0.00000 0.00192 3.12695 D32 -0.03449 0.00001 0.00349 0.00000 0.00349 -0.03100 D33 -1.01078 -0.00012 -0.00083 0.00000 -0.00083 -1.01161 D34 2.11289 -0.00013 0.00074 0.00000 0.00074 2.11362 D35 -0.96776 -0.00007 -0.00133 0.00000 -0.00134 -0.96910 D36 1.19821 -0.00029 -0.00834 0.00000 -0.00833 1.18987 D37 -2.99501 -0.00056 -0.00355 0.00000 -0.00354 -2.99855 D38 -3.11233 0.00013 0.00063 0.00000 0.00062 -3.11171 D39 -0.94635 -0.00010 -0.00639 0.00000 -0.00638 -0.95273 D40 1.14361 -0.00037 -0.00160 0.00000 -0.00158 1.14203 D41 1.05155 -0.00016 0.00016 0.00000 0.00015 1.05170 D42 -3.06567 -0.00038 -0.00685 0.00000 -0.00684 -3.07251 D43 -0.97570 -0.00066 -0.00206 0.00000 -0.00205 -0.97774 D44 3.09710 0.00009 0.00114 0.00000 0.00114 3.09824 D45 -1.15719 0.00017 -0.00073 0.00000 -0.00073 -1.15792 D46 0.95743 0.00010 0.00120 0.00000 0.00120 0.95863 D47 1.09151 -0.00006 -0.00084 0.00000 -0.00084 1.09067 D48 3.12041 0.00002 -0.00272 0.00000 -0.00272 3.11769 D49 -1.04816 -0.00005 -0.00079 0.00000 -0.00078 -1.04894 D50 -1.01453 -0.00017 -0.00248 0.00000 -0.00248 -1.01701 D51 1.01438 -0.00009 -0.00436 0.00000 -0.00436 1.01002 D52 3.12899 -0.00015 -0.00243 0.00000 -0.00242 3.12657 D53 -0.00008 0.00000 -0.00004 0.00000 -0.00004 -0.00011 D54 -2.12498 -0.00027 0.00252 0.00000 0.00253 -2.12245 D55 2.12298 -0.00057 0.00297 0.00000 0.00297 2.12596 D56 2.12481 0.00026 -0.00263 0.00000 -0.00264 2.12217 D57 -0.00009 0.00000 -0.00007 0.00000 -0.00007 -0.00016 D58 -2.03531 -0.00030 0.00038 0.00000 0.00037 -2.03494 D59 -2.12321 0.00057 -0.00295 0.00000 -0.00295 -2.12615 D60 2.03508 0.00030 -0.00039 0.00000 -0.00038 2.03470 D61 -0.00014 0.00000 0.00006 0.00000 0.00006 -0.00008 D62 1.01456 0.00130 0.03598 0.00000 0.03596 1.05051 D63 -2.06790 -0.00061 -0.01907 0.00000 -0.01909 -2.08699 D64 -1.08765 0.00120 0.03099 0.00000 0.03096 -1.05668 D65 2.11308 -0.00070 -0.02406 0.00000 -0.02408 2.08900 D66 3.09793 0.00112 0.03641 0.00000 0.03637 3.13430 D67 0.01547 -0.00078 -0.01864 0.00000 -0.01867 -0.00320 D68 -1.01444 -0.00130 -0.03572 0.00000 -0.03569 -1.05013 D69 2.06815 0.00060 0.01901 0.00000 0.01902 2.08717 D70 -3.09781 -0.00112 -0.03619 0.00000 -0.03615 -3.13396 D71 -0.01522 0.00078 0.01853 0.00000 0.01856 0.00334 D72 1.08781 -0.00120 -0.03073 0.00000 -0.03070 1.05711 D73 -2.11279 0.00070 0.02399 0.00000 0.02401 -2.08878 D74 -0.00012 0.00000 -0.00008 0.00000 -0.00008 -0.00020 D75 2.12463 -0.00005 -0.00042 0.00000 -0.00043 2.12420 D76 -2.09186 -0.00008 -0.00114 0.00000 -0.00114 -2.09300 D77 -2.12491 0.00005 0.00023 0.00000 0.00023 -2.12468 D78 -0.00016 0.00000 -0.00012 0.00000 -0.00012 -0.00028 D79 2.06654 -0.00004 -0.00083 0.00000 -0.00083 2.06570 D80 2.09154 0.00008 0.00093 0.00000 0.00093 2.09248 D81 -2.06689 0.00004 0.00059 0.00000 0.00059 -2.06630 D82 -0.00019 0.00000 -0.00013 0.00000 -0.00013 -0.00032 D83 -0.02627 0.00129 0.03184 0.00000 0.03185 0.00558 D84 -3.11364 -0.00050 -0.01854 0.00000 -0.01864 -3.13227 D85 0.02617 -0.00129 -0.03180 0.00000 -0.03180 -0.00563 D86 3.11366 0.00049 0.01828 0.00000 0.01838 3.13204 Item Value Threshold Converged? Maximum Force 0.008268 0.000450 NO RMS Force 0.001130 0.000300 NO Maximum Displacement 0.043959 0.001800 NO RMS Displacement 0.008073 0.001200 NO Predicted change in Energy=-1.676621D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.348121 -0.669255 -0.665270 2 6 0 -1.121922 -1.298018 -0.031810 3 6 0 -1.122045 1.298052 -0.032225 4 6 0 -2.348190 0.668958 -0.665481 5 1 0 -3.153844 -1.278588 -1.064288 6 1 0 -3.153968 1.278091 -1.064694 7 6 0 0.110898 -0.770550 -0.832005 8 1 0 0.086491 -1.189937 -1.840831 9 6 0 0.110858 0.770448 -0.832154 10 1 0 0.086589 1.189587 -1.841093 11 1 0 -1.139216 2.388647 -0.057782 12 1 0 -1.138974 -2.388623 -0.057033 13 6 0 -1.026786 0.778650 1.431539 14 1 0 -0.126673 1.177105 1.910182 15 1 0 -1.876606 1.168312 1.996527 16 6 0 -1.026536 -0.778139 1.431774 17 1 0 -0.126159 -1.176145 1.910289 18 1 0 -1.876043 -1.167924 1.997149 19 6 0 1.443513 -1.148335 -0.204827 20 8 0 1.884577 -2.237925 0.010363 21 6 0 1.443414 1.148410 -0.204935 22 8 0 1.884297 2.238037 0.010375 23 8 0 2.158065 0.000070 0.126722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516635 0.000000 3 C 2.402979 2.596071 0.000000 4 C 1.338213 2.402971 1.516642 0.000000 5 H 1.086136 2.279275 3.439832 2.145009 0.000000 6 H 2.145013 3.439825 2.279277 1.086136 2.556679 7 C 2.466747 1.561531 2.537502 2.854300 3.312190 8 H 2.753251 2.178187 3.304800 3.280946 3.333264 9 C 2.854325 2.537489 1.561506 2.466778 3.861439 10 H 3.281107 3.304873 2.178201 2.753410 4.146772 11 H 3.343838 3.686797 1.091029 2.188206 4.303533 12 H 2.188199 1.091029 3.686798 3.343832 2.511262 13 C 2.870360 2.542242 1.556104 2.481054 3.871144 14 H 3.869991 3.299711 2.185941 3.439097 4.903231 15 H 3.268661 3.281232 2.168416 2.749187 4.121559 16 C 2.481136 1.556101 2.542241 2.870424 3.317561 17 H 3.439123 2.185897 3.299516 3.869938 4.245643 18 H 2.749547 2.168478 3.281450 3.269045 3.319251 19 C 3.849418 2.575616 3.549182 4.229866 4.678817 20 O 4.564311 3.150275 4.641629 5.179097 5.240313 21 C 4.229842 3.549075 2.575617 3.849447 5.269117 22 O 5.179016 4.641424 3.150155 4.564289 6.237341 23 O 4.623955 3.531073 3.531167 4.623995 5.591945 6 7 8 9 10 6 H 0.000000 7 C 3.861402 0.000000 8 H 4.146580 1.092800 0.000000 9 C 3.312229 1.540999 2.204798 0.000000 10 H 3.333442 2.204765 2.379524 1.092805 0.000000 11 H 2.511261 3.484642 4.181851 2.186527 2.473972 12 H 4.303530 2.186532 2.473974 3.484627 4.181921 13 C 3.317457 2.969508 3.977829 2.533497 3.481177 14 H 4.245539 3.371853 4.440544 2.782481 3.757352 15 H 3.318852 3.963578 4.913288 3.479905 4.310674 16 C 3.871227 2.533478 3.481142 2.969370 3.977770 17 H 4.903206 2.782244 3.757168 3.371409 4.440137 18 H 4.122010 3.479936 4.310698 3.963586 4.913439 19 C 5.269132 1.520505 2.125970 2.418934 3.159824 20 O 6.237391 2.451266 2.785374 3.592523 4.290511 21 C 4.678881 2.418931 3.159947 1.520515 2.125954 22 O 5.240361 3.592512 4.290697 2.451277 2.785486 23 O 5.592003 2.388284 3.094964 2.388301 3.094876 11 12 13 14 15 11 H 0.000000 12 H 4.777269 0.000000 13 C 2.196089 3.501435 0.000000 14 H 2.523085 4.196321 1.094564 0.000000 15 H 2.500629 4.172888 1.092356 1.752084 0.000000 16 C 3.501429 2.196098 1.556790 2.204906 2.197780 17 H 4.196109 2.523144 2.204894 2.353250 2.927111 18 H 4.173110 2.500608 2.197795 2.926947 2.336236 19 C 4.382049 2.868693 3.534593 3.513747 4.608254 20 O 5.527488 3.028054 4.426680 4.395096 5.449201 21 C 2.868766 4.381918 2.986078 2.634335 3.983637 22 O 3.028029 5.527268 3.553016 2.962911 4.385602 23 O 4.075708 4.075547 3.528740 3.128285 4.597774 16 17 18 19 20 16 C 0.000000 17 H 1.094562 0.000000 18 H 1.092356 1.752058 0.000000 19 C 2.986076 2.634077 3.983533 0.000000 20 O 3.553303 2.963132 4.385713 1.195010 0.000000 21 C 3.534271 3.513017 4.607969 2.296746 3.421731 22 O 4.426132 4.394115 5.448669 3.421713 4.475962 23 O 3.528520 3.127662 4.597470 1.392603 2.257643 21 22 23 21 C 0.000000 22 O 1.194999 0.000000 23 O 1.392626 2.257650 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 2.337020 0.669434 -0.686188 2 6 0 1.118147 1.298123 -0.038670 3 6 0 1.118426 -1.297948 -0.039085 4 6 0 2.337169 -0.668778 -0.686399 5 1 0 3.138063 1.278818 -1.094446 6 1 0 3.138341 -1.277862 -1.094851 7 6 0 -0.123761 0.770577 -0.824634 8 1 0 -0.110982 1.189964 -1.833675 9 6 0 -0.123626 -0.770421 -0.824783 10 1 0 -0.110935 -1.189560 -1.833934 11 1 0 1.135370 -2.388541 -0.064836 12 1 0 1.134841 2.388728 -0.064088 13 6 0 1.039975 -0.778550 1.425678 14 1 0 0.145450 -1.177060 1.914640 15 1 0 1.896259 -1.168158 1.980856 16 6 0 1.039631 0.778240 1.425915 17 1 0 0.144791 1.176190 1.914752 18 1 0 1.895558 1.168078 1.981483 19 6 0 -1.449098 1.148281 -0.182174 20 8 0 -1.887726 2.237843 0.038073 21 6 0 -1.448859 -1.148465 -0.182282 22 8 0 -1.887168 -2.238119 0.038085 23 8 0 -2.159719 -0.000168 0.157571 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2723372 0.9065624 0.6735428 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 832.5521189858 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.54D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Lowest energy guess from the checkpoint file: "H:\Y3C Physical\DAlder\3_exo_631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000006 0.001425 0.000005 Ang= 0.16 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000008 -0.001852 -0.000007 Ang= -0.21 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.755717275 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000945393 -0.000826243 0.000533808 2 6 -0.000270267 0.001664731 0.000307691 3 6 -0.000281295 -0.001664957 0.000317619 4 6 0.000952525 0.000829035 0.000523900 5 1 -0.000229274 -0.000141654 -0.000128942 6 1 -0.000229436 0.000140909 -0.000129434 7 6 -0.000244482 0.001733211 0.000645306 8 1 0.000227912 -0.000590553 -0.000889842 9 6 -0.000229491 -0.001735988 0.000629179 10 1 0.000223592 0.000591660 -0.000888046 11 1 0.000022457 0.001077959 -0.000020023 12 1 0.000022485 -0.001077786 -0.000018677 13 6 -0.000362145 -0.001042882 -0.001182348 14 1 0.000957207 0.000239327 0.000336322 15 1 -0.000958472 0.000142418 0.000631985 16 6 -0.000363524 0.001042916 -0.001183350 17 1 0.000958503 -0.000239655 0.000338462 18 1 -0.000961306 -0.000141777 0.000627588 19 6 -0.001229481 0.002155959 -0.001309460 20 8 0.001884501 -0.004508672 0.001142396 21 6 -0.001244151 -0.002177196 -0.001285220 22 8 0.001893190 0.004522090 0.001134724 23 8 -0.001484443 0.000007148 -0.000133640 ------------------------------------------------------------------- Cartesian Forces: Max 0.004522090 RMS 0.001204347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005026510 RMS 0.000672155 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 4 3 5 ITU= 0 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00424 0.00623 0.00864 0.01132 0.01251 Eigenvalues --- 0.01712 0.01924 0.02002 0.02677 0.03143 Eigenvalues --- 0.03550 0.03774 0.04171 0.04416 0.04444 Eigenvalues --- 0.04984 0.05062 0.05182 0.05220 0.05533 Eigenvalues --- 0.05699 0.06184 0.07610 0.07829 0.07843 Eigenvalues --- 0.07920 0.08542 0.08790 0.09410 0.10655 Eigenvalues --- 0.12135 0.15392 0.15831 0.16011 0.19157 Eigenvalues --- 0.21899 0.23253 0.24744 0.25000 0.26298 Eigenvalues --- 0.26793 0.27541 0.28745 0.28811 0.29190 Eigenvalues --- 0.29878 0.30911 0.31267 0.31463 0.31497 Eigenvalues --- 0.31501 0.31578 0.31647 0.31711 0.31755 Eigenvalues --- 0.32675 0.34454 0.34484 0.42024 0.44616 Eigenvalues --- 0.50590 0.95435 1.01369 RFO step: Lambda=-1.24121203D-04 EMin= 4.23668846D-03 Quartic linear search produced a step of -0.00185. Iteration 1 RMS(Cart)= 0.00180558 RMS(Int)= 0.00000453 Iteration 2 RMS(Cart)= 0.00000393 RMS(Int)= 0.00000288 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86602 -0.00100 0.00000 -0.00244 -0.00244 2.86359 R2 2.52886 0.00037 0.00000 0.00101 0.00101 2.52986 R3 2.05250 0.00030 0.00000 0.00080 0.00080 2.05330 R4 2.95087 0.00017 0.00000 -0.00004 -0.00004 2.95083 R5 2.06175 0.00108 0.00000 0.00310 0.00310 2.06485 R6 2.94060 -0.00023 0.00000 -0.00113 -0.00113 2.93947 R7 2.86604 -0.00100 0.00000 -0.00244 -0.00244 2.86360 R8 2.95082 0.00017 0.00000 -0.00003 -0.00003 2.95079 R9 2.06175 0.00108 0.00000 0.00310 0.00310 2.06485 R10 2.94061 -0.00023 0.00000 -0.00112 -0.00112 2.93948 R11 2.05250 0.00030 0.00000 0.00080 0.00080 2.05330 R12 2.06509 0.00104 0.00000 0.00310 0.00310 2.06819 R13 2.91207 0.00017 0.00001 -0.00033 -0.00032 2.91175 R14 2.87334 0.00015 -0.00001 0.00017 0.00016 2.87350 R15 2.06510 0.00104 0.00000 0.00309 0.00310 2.06820 R16 2.87336 0.00015 -0.00001 0.00016 0.00015 2.87351 R17 2.06843 0.00102 0.00000 0.00294 0.00294 2.07137 R18 2.06425 0.00112 0.00000 0.00323 0.00323 2.06748 R19 2.94191 -0.00067 0.00000 -0.00273 -0.00273 2.93918 R20 2.06842 0.00102 0.00000 0.00295 0.00295 2.07137 R21 2.06425 0.00112 0.00000 0.00323 0.00323 2.06748 R22 2.25824 0.00501 0.00000 0.00453 0.00454 2.26278 R23 2.63164 0.00047 0.00000 0.00115 0.00116 2.63279 R24 2.25822 0.00503 0.00000 0.00455 0.00455 2.26277 R25 2.63168 0.00047 0.00000 0.00114 0.00114 2.63282 A1 1.99839 0.00000 0.00000 -0.00027 -0.00027 1.99812 A2 2.11838 0.00003 0.00000 0.00007 0.00007 2.11845 A3 2.16629 -0.00003 0.00000 0.00020 0.00020 2.16649 A4 1.85900 0.00005 0.00000 -0.00061 -0.00061 1.85839 A5 1.97374 -0.00002 0.00000 0.00009 0.00009 1.97383 A6 1.87957 -0.00016 0.00000 -0.00080 -0.00080 1.87878 A7 1.91575 -0.00012 0.00000 -0.00043 -0.00043 1.91531 A8 1.89730 0.00020 0.00000 0.00199 0.00199 1.89928 A9 1.93549 0.00005 0.00000 -0.00015 -0.00016 1.93533 A10 1.85905 0.00005 0.00000 -0.00063 -0.00063 1.85842 A11 1.97374 -0.00002 0.00000 0.00009 0.00009 1.97383 A12 1.87947 -0.00016 0.00000 -0.00075 -0.00075 1.87872 A13 1.91577 -0.00012 0.00000 -0.00045 -0.00044 1.91533 A14 1.89734 0.00020 0.00000 0.00196 0.00196 1.89930 A15 1.93547 0.00006 0.00000 -0.00015 -0.00015 1.93533 A16 1.99840 0.00000 0.00000 -0.00027 -0.00027 1.99812 A17 2.16629 -0.00003 0.00000 0.00019 0.00020 2.16649 A18 2.11837 0.00003 0.00000 0.00007 0.00007 2.11844 A19 1.90265 0.00022 0.00000 0.00083 0.00083 1.90348 A20 1.91539 -0.00014 0.00000 -0.00037 -0.00037 1.91502 A21 1.97865 -0.00039 0.00000 -0.00182 -0.00182 1.97683 A22 1.96458 0.00004 -0.00001 0.00137 0.00137 1.96594 A23 1.88074 -0.00021 0.00000 -0.00163 -0.00163 1.87911 A24 1.82195 0.00048 0.00000 0.00161 0.00161 1.82356 A25 1.91543 -0.00014 0.00000 -0.00038 -0.00038 1.91505 A26 1.90270 0.00022 0.00000 0.00083 0.00083 1.90352 A27 1.97866 -0.00040 0.00000 -0.00186 -0.00186 1.97681 A28 1.96452 0.00004 -0.00001 0.00139 0.00138 1.96591 A29 1.82194 0.00048 0.00000 0.00161 0.00161 1.82355 A30 1.88070 -0.00021 0.00000 -0.00160 -0.00160 1.87911 A31 1.91790 -0.00005 0.00000 -0.00036 -0.00036 1.91754 A32 1.89635 0.00013 0.00000 0.00122 0.00122 1.89758 A33 1.91127 0.00006 0.00000 0.00019 0.00019 1.91146 A34 1.85848 0.00011 0.00000 0.00139 0.00139 1.85987 A35 1.94318 -0.00007 0.00000 -0.00087 -0.00087 1.94231 A36 1.93560 -0.00017 0.00000 -0.00151 -0.00150 1.93409 A37 1.91128 0.00006 0.00000 0.00019 0.00019 1.91147 A38 1.91785 -0.00005 0.00000 -0.00034 -0.00035 1.91750 A39 1.89644 0.00013 0.00000 0.00119 0.00119 1.89763 A40 1.94316 -0.00007 0.00000 -0.00086 -0.00086 1.94230 A41 1.93562 -0.00017 0.00000 -0.00152 -0.00152 1.93410 A42 1.85844 0.00011 0.00000 0.00141 0.00140 1.85984 A43 2.24503 0.00077 0.00000 0.00326 0.00326 2.24829 A44 1.92092 -0.00120 0.00000 -0.00389 -0.00390 1.91702 A45 2.11723 0.00044 0.00000 0.00060 0.00060 2.11783 A46 2.24505 0.00077 0.00000 0.00326 0.00326 2.24831 A47 1.92090 -0.00120 0.00000 -0.00388 -0.00390 1.91701 A48 2.11722 0.00044 0.00000 0.00060 0.00060 2.11782 A49 1.93905 0.00144 0.00001 0.00459 0.00459 1.94364 D1 -1.02122 -0.00014 0.00000 -0.00105 -0.00105 -1.02227 D2 -3.12693 -0.00001 0.00000 -0.00015 -0.00016 -3.12709 D3 1.01153 0.00004 0.00000 0.00055 0.00055 1.01208 D4 2.13675 -0.00012 0.00000 -0.00119 -0.00119 2.13555 D5 0.03103 0.00001 0.00000 -0.00029 -0.00030 0.03074 D6 -2.11369 0.00006 0.00000 0.00041 0.00041 -2.11328 D7 0.00001 0.00000 0.00000 -0.00005 -0.00005 -0.00004 D8 -3.12471 0.00002 0.00000 -0.00013 -0.00013 -3.12484 D9 3.12472 -0.00002 0.00000 0.00009 0.00009 3.12481 D10 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D11 -1.18971 -0.00005 0.00001 -0.00107 -0.00106 -1.19077 D12 0.96928 0.00005 0.00000 0.00095 0.00095 0.97023 D13 2.99870 0.00032 0.00001 0.00160 0.00160 3.00031 D14 0.95285 -0.00011 0.00001 -0.00159 -0.00158 0.95127 D15 3.11184 -0.00001 0.00000 0.00043 0.00043 3.11227 D16 -1.14192 0.00026 0.00000 0.00108 0.00108 -1.14084 D17 3.07261 0.00001 0.00001 -0.00080 -0.00079 3.07181 D18 -1.05159 0.00012 0.00000 0.00122 0.00122 -1.05037 D19 0.97783 0.00038 0.00000 0.00187 0.00187 0.97970 D20 -0.95834 -0.00007 0.00000 -0.00077 -0.00077 -0.95910 D21 -3.09789 0.00001 0.00000 0.00040 0.00040 -3.09749 D22 1.15830 -0.00016 0.00000 -0.00177 -0.00177 1.15653 D23 1.04921 0.00001 0.00000 -0.00089 -0.00089 1.04832 D24 -1.09034 0.00009 0.00000 0.00028 0.00028 -1.09007 D25 -3.11734 -0.00008 0.00000 -0.00190 -0.00189 -3.11924 D26 -3.12635 0.00003 0.00000 -0.00024 -0.00024 -3.12659 D27 1.01729 0.00011 0.00000 0.00092 0.00093 1.01821 D28 -1.00971 -0.00006 0.00001 -0.00125 -0.00124 -1.01095 D29 1.02116 0.00014 0.00000 0.00112 0.00113 1.02229 D30 -2.13679 0.00012 0.00000 0.00120 0.00120 -2.13558 D31 3.12695 0.00002 0.00000 0.00020 0.00021 3.12715 D32 -0.03100 -0.00001 0.00000 0.00028 0.00028 -0.03072 D33 -1.01161 -0.00004 0.00000 -0.00046 -0.00046 -1.01207 D34 2.11362 -0.00006 0.00000 -0.00038 -0.00038 2.11324 D35 -0.96910 -0.00006 0.00000 -0.00095 -0.00096 -0.97006 D36 1.18987 0.00005 -0.00001 0.00108 0.00107 1.19094 D37 -2.99855 -0.00032 -0.00001 -0.00158 -0.00158 -3.00013 D38 -3.11171 0.00001 0.00000 -0.00042 -0.00042 -3.11213 D39 -0.95273 0.00011 -0.00001 0.00161 0.00160 -0.95113 D40 1.14203 -0.00026 0.00000 -0.00104 -0.00104 1.14099 D41 1.05170 -0.00012 0.00000 -0.00119 -0.00119 1.05051 D42 -3.07251 -0.00001 -0.00001 0.00084 0.00083 -3.07168 D43 -0.97774 -0.00038 0.00000 -0.00182 -0.00182 -0.97956 D44 3.09824 -0.00001 0.00000 -0.00052 -0.00052 3.09772 D45 -1.15792 0.00016 0.00000 0.00165 0.00164 -1.15628 D46 0.95863 0.00007 0.00000 0.00067 0.00068 0.95931 D47 1.09067 -0.00009 0.00000 -0.00039 -0.00039 1.09028 D48 3.11769 0.00008 0.00000 0.00178 0.00177 3.11947 D49 -1.04894 -0.00001 0.00000 0.00081 0.00081 -1.04813 D50 -1.01701 -0.00011 0.00000 -0.00101 -0.00101 -1.01802 D51 1.01002 0.00006 -0.00001 0.00116 0.00115 1.01117 D52 3.12657 -0.00003 0.00000 0.00019 0.00018 3.12675 D53 -0.00011 0.00000 0.00000 -0.00001 -0.00001 -0.00012 D54 -2.12245 -0.00021 0.00000 -0.00173 -0.00173 -2.12418 D55 2.12596 -0.00026 0.00000 -0.00147 -0.00147 2.12449 D56 2.12217 0.00021 0.00000 0.00172 0.00172 2.12389 D57 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D58 -2.03494 -0.00005 0.00000 0.00026 0.00026 -2.03468 D59 -2.12615 0.00026 0.00000 0.00141 0.00141 -2.12474 D60 2.03470 0.00005 0.00000 -0.00032 -0.00031 2.03439 D61 -0.00008 0.00000 0.00000 -0.00006 -0.00006 -0.00014 D62 1.05051 -0.00010 0.00005 -0.00258 -0.00253 1.04798 D63 -2.08699 0.00015 -0.00003 0.00388 0.00385 -2.08314 D64 -1.05668 0.00002 0.00004 -0.00135 -0.00131 -1.05800 D65 2.08900 0.00027 -0.00003 0.00511 0.00507 2.09407 D66 3.13430 -0.00018 0.00005 -0.00298 -0.00293 3.13136 D67 -0.00320 0.00008 -0.00003 0.00348 0.00345 0.00025 D68 -1.05013 0.00010 -0.00005 0.00218 0.00214 -1.04800 D69 2.08717 -0.00015 0.00003 -0.00382 -0.00379 2.08339 D70 -3.13396 0.00017 -0.00005 0.00261 0.00257 -3.13139 D71 0.00334 -0.00008 0.00003 -0.00339 -0.00336 -0.00001 D72 1.05711 -0.00002 -0.00004 0.00094 0.00091 1.05801 D73 -2.08878 -0.00027 0.00003 -0.00506 -0.00502 -2.09379 D74 -0.00020 0.00000 0.00000 0.00005 0.00005 -0.00015 D75 2.12420 -0.00007 0.00000 -0.00081 -0.00081 2.12339 D76 -2.09300 -0.00009 0.00000 -0.00059 -0.00060 -2.09360 D77 -2.12468 0.00007 0.00000 0.00095 0.00095 -2.12373 D78 -0.00028 0.00000 0.00000 0.00008 0.00008 -0.00019 D79 2.06570 -0.00002 0.00000 0.00030 0.00030 2.06601 D80 2.09248 0.00010 0.00000 0.00075 0.00075 2.09323 D81 -2.06630 0.00002 0.00000 -0.00012 -0.00012 -2.06642 D82 -0.00032 0.00000 0.00000 0.00010 0.00010 -0.00022 D83 0.00558 -0.00013 0.00004 -0.00589 -0.00585 -0.00027 D84 -3.13227 0.00010 -0.00003 0.00001 -0.00003 -3.13230 D85 -0.00563 0.00013 -0.00004 0.00585 0.00581 0.00018 D86 3.13204 -0.00010 0.00003 0.00037 0.00041 3.13245 Item Value Threshold Converged? Maximum Force 0.005027 0.000450 NO RMS Force 0.000672 0.000300 NO Maximum Displacement 0.008859 0.001800 NO RMS Displacement 0.001806 0.001200 NO Predicted change in Energy=-6.208777D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.346600 -0.669530 -0.664282 2 6 0 -1.121157 -1.297380 -0.031540 3 6 0 -1.121301 1.297406 -0.031941 4 6 0 -2.346662 0.669215 -0.664517 5 1 0 -3.152558 -1.279287 -1.063328 6 1 0 -3.152678 1.278761 -1.063767 7 6 0 0.110646 -0.770455 -0.833617 8 1 0 0.086492 -1.191844 -1.843392 9 6 0 0.110602 0.770376 -0.833757 10 1 0 0.086587 1.191547 -1.843630 11 1 0 -1.138243 2.389653 -0.057188 12 1 0 -1.137969 -2.389636 -0.056458 13 6 0 -1.027308 0.777915 1.431241 14 1 0 -0.125568 1.176029 1.910667 15 1 0 -1.879011 1.166664 1.997327 16 6 0 -1.027092 -0.777430 1.431467 17 1 0 -0.125146 -1.175150 1.910834 18 1 0 -1.878559 -1.166259 1.997854 19 6 0 1.442806 -1.150631 -0.206717 20 8 0 1.885246 -2.241573 0.012113 21 6 0 1.442665 1.150730 -0.206739 22 8 0 1.885049 2.241720 0.011938 23 8 0 2.153377 0.000087 0.127924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515345 0.000000 3 C 2.402093 2.594785 0.000000 4 C 1.338745 2.402086 1.515350 0.000000 5 H 1.086558 2.278487 3.439347 2.145968 0.000000 6 H 2.145970 3.439342 2.278488 1.086558 2.558048 7 C 2.465141 1.561510 2.537011 2.853000 3.310615 8 H 2.753734 2.179991 3.307035 3.282306 3.332805 9 C 2.853050 2.537005 1.561490 2.465162 3.860315 10 H 3.282510 3.307124 2.180004 2.753878 4.148006 11 H 3.344740 3.687161 1.092670 2.188386 4.304753 12 H 2.188380 1.092670 3.687161 3.344734 2.511022 13 C 2.868248 2.540745 1.555508 2.478853 3.869320 14 H 3.869035 3.298653 2.186308 3.438268 4.902641 15 H 3.267172 3.280572 2.170057 2.748011 4.119734 16 C 2.478893 1.555501 2.540745 2.868309 3.315639 17 H 3.438275 2.186274 3.298520 3.869012 4.245198 18 H 2.748230 2.170090 3.280724 3.267460 3.317631 19 C 3.847133 2.574127 3.549377 4.228652 4.676292 20 O 4.564795 3.151486 4.643881 5.180691 5.240423 21 C 4.228619 3.549242 2.574099 3.847131 5.268282 22 O 5.180686 4.643748 3.151475 4.564838 6.239485 23 O 4.617983 3.525821 3.525919 4.618013 5.586485 6 7 8 9 10 6 H 0.000000 7 C 3.860251 0.000000 8 H 4.147762 1.094439 0.000000 9 C 3.310643 1.540831 2.206865 0.000000 10 H 3.332961 2.206843 2.383391 1.094443 0.000000 11 H 2.511022 3.485520 4.185406 2.187403 2.475287 12 H 4.304749 2.187410 2.475307 3.485513 4.185498 13 C 3.315586 2.970180 3.980417 2.534780 3.483767 14 H 4.245139 3.372787 4.443506 2.784275 3.760319 15 H 3.317392 3.965528 4.917000 3.482907 4.314760 16 C 3.869397 2.534779 3.483750 2.970066 3.980379 17 H 4.902641 2.784132 3.760224 3.372451 4.443207 18 H 4.120075 3.482933 4.314771 3.965518 4.917118 19 C 5.268297 1.520589 2.126027 2.420375 3.163007 20 O 6.239467 2.455332 2.789327 3.596761 4.297123 21 C 4.676330 2.420373 3.163146 1.520596 2.126035 22 O 5.240527 3.596758 4.297257 2.455344 2.789348 23 O 5.586533 2.385591 3.094963 2.385603 3.094870 11 12 13 14 15 11 H 0.000000 12 H 4.779289 0.000000 13 C 2.196685 3.501268 0.000000 14 H 2.524053 4.196249 1.096120 0.000000 15 H 2.503092 4.173063 1.094065 1.755609 0.000000 16 C 3.501266 2.196685 1.555345 2.204173 2.196694 17 H 4.196105 2.524089 2.204171 2.351179 2.927049 18 H 4.173220 2.503063 2.196700 2.926925 2.332923 19 C 4.383810 2.866725 3.536052 3.515175 4.611089 20 O 5.531233 3.027615 4.428792 4.396348 5.452227 21 C 2.866772 4.383657 2.987095 2.635033 3.986439 22 O 3.027699 5.531074 3.555133 2.963689 4.389267 23 O 4.071738 4.071575 3.524260 3.123236 4.595185 16 17 18 19 20 16 C 0.000000 17 H 1.096121 0.000000 18 H 1.094065 1.755594 0.000000 19 C 2.987194 2.634976 3.986458 0.000000 20 O 3.555277 2.963794 4.389271 1.197411 0.000000 21 C 3.535707 3.514522 4.610770 2.301362 3.428045 22 O 4.428420 4.395645 5.451874 3.428037 4.483293 23 O 3.524080 3.122758 4.594944 1.393214 2.260607 21 22 23 21 C 0.000000 22 O 1.197407 0.000000 23 O 1.393231 2.260613 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 2.335235 0.669609 -0.685735 2 6 0 1.117260 1.297447 -0.038721 3 6 0 1.117468 -1.297338 -0.039041 4 6 0 2.335330 -0.669136 -0.685928 5 1 0 3.136453 1.279374 -1.094201 6 1 0 3.136636 -1.278674 -1.094560 7 6 0 -0.123827 0.770464 -0.826317 8 1 0 -0.111499 1.191821 -1.836319 9 6 0 -0.123743 -0.770367 -0.826408 10 1 0 -0.111533 -1.191570 -1.836480 11 1 0 1.134144 -2.389586 -0.064449 12 1 0 1.133750 2.389704 -0.063870 13 6 0 1.040585 -0.777803 1.425124 14 1 0 0.144525 -1.175925 1.915078 15 1 0 1.898862 -1.166511 1.981221 16 6 0 1.040330 0.777543 1.425303 17 1 0 0.144042 1.175254 1.915175 18 1 0 1.898354 1.166412 1.981677 19 6 0 -1.448573 1.150626 -0.183888 20 8 0 -1.888451 2.241562 0.040067 21 6 0 -1.448370 -1.150736 -0.183839 22 8 0 -1.888137 -2.241730 0.040034 23 8 0 -2.155149 -0.000100 0.159078 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2702214 0.9072335 0.6734281 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 832.3792542803 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.52D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\3_exo_631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000011 -0.000147 0.000017 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.755782836 A.U. after 9 cycles NFock= 9 Conv=0.69D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000114577 -0.000244518 0.000095834 2 6 -0.000311197 0.000134806 0.000154402 3 6 -0.000319655 -0.000136820 0.000158346 4 6 0.000115230 0.000246938 0.000096491 5 1 -0.000044001 0.000069282 -0.000035539 6 1 -0.000044338 -0.000069810 -0.000035468 7 6 0.000199462 0.000593590 -0.000230532 8 1 -0.000026595 -0.000066534 0.000026149 9 6 0.000202078 -0.000595625 -0.000225958 10 1 -0.000025446 0.000069101 0.000029426 11 1 0.000054981 0.000016588 -0.000007732 12 1 0.000055137 -0.000016419 -0.000007237 13 6 -0.000013734 -0.000002557 -0.000063421 14 1 0.000010195 0.000011332 0.000022369 15 1 0.000025599 0.000021724 -0.000023969 16 6 -0.000011137 0.000001931 -0.000060752 17 1 0.000009375 -0.000010526 0.000023449 18 1 0.000023682 -0.000021671 -0.000026602 19 6 -0.000111910 0.000259904 0.000036253 20 8 0.000226748 -0.000312056 0.000047841 21 6 -0.000094044 -0.000268888 0.000003276 22 8 0.000221209 0.000314878 0.000059760 23 8 -0.000256211 0.000005351 -0.000036387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000595625 RMS 0.000166924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000379730 RMS 0.000068451 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 3 5 6 DE= -6.56D-05 DEPred=-6.21D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.31D-02 DXNew= 4.2426D-01 6.9211D-02 Trust test= 1.06D+00 RLast= 2.31D-02 DXMaxT set to 2.52D-01 ITU= 1 0 -1 0 1 0 Eigenvalues --- 0.00423 0.00623 0.00864 0.01116 0.01252 Eigenvalues --- 0.01713 0.01925 0.01999 0.02647 0.03142 Eigenvalues --- 0.03555 0.03787 0.04170 0.04353 0.04440 Eigenvalues --- 0.04987 0.05066 0.05188 0.05230 0.05580 Eigenvalues --- 0.05701 0.06177 0.07613 0.07831 0.07869 Eigenvalues --- 0.07922 0.08514 0.08798 0.09420 0.10651 Eigenvalues --- 0.12107 0.15331 0.15830 0.16011 0.19146 Eigenvalues --- 0.21621 0.23396 0.24739 0.24999 0.26288 Eigenvalues --- 0.26733 0.26793 0.28810 0.29023 0.29542 Eigenvalues --- 0.29884 0.31113 0.31449 0.31463 0.31499 Eigenvalues --- 0.31504 0.31647 0.31656 0.31720 0.31755 Eigenvalues --- 0.33249 0.34454 0.34527 0.42197 0.44627 Eigenvalues --- 0.50544 0.95435 0.97807 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.39897681D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.06164 -0.06164 Iteration 1 RMS(Cart)= 0.00058646 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86359 -0.00013 -0.00015 -0.00042 -0.00058 2.86301 R2 2.52986 0.00006 0.00006 0.00013 0.00019 2.53005 R3 2.05330 0.00001 0.00005 0.00000 0.00005 2.05334 R4 2.95083 0.00022 0.00000 0.00093 0.00093 2.95175 R5 2.06485 0.00002 0.00019 -0.00010 0.00009 2.06494 R6 2.93947 -0.00008 -0.00007 -0.00021 -0.00028 2.93919 R7 2.86360 -0.00013 -0.00015 -0.00044 -0.00059 2.86301 R8 2.95079 0.00023 0.00000 0.00096 0.00095 2.95174 R9 2.06485 0.00002 0.00019 -0.00010 0.00009 2.06494 R10 2.93948 -0.00008 -0.00007 -0.00021 -0.00028 2.93921 R11 2.05330 0.00001 0.00005 0.00000 0.00005 2.05334 R12 2.06819 0.00000 0.00019 -0.00014 0.00005 2.06824 R13 2.91175 -0.00033 -0.00002 -0.00164 -0.00166 2.91009 R14 2.87350 0.00005 0.00001 0.00041 0.00042 2.87391 R15 2.06820 0.00000 0.00019 -0.00015 0.00004 2.06824 R16 2.87351 0.00005 0.00001 0.00040 0.00041 2.87392 R17 2.07137 0.00002 0.00018 -0.00007 0.00011 2.07148 R18 2.06748 -0.00002 0.00020 -0.00022 -0.00002 2.06746 R19 2.93918 -0.00003 -0.00017 0.00008 -0.00009 2.93909 R20 2.07137 0.00002 0.00018 -0.00007 0.00011 2.07148 R21 2.06748 -0.00002 0.00020 -0.00022 -0.00002 2.06746 R22 2.26278 0.00038 0.00028 0.00014 0.00042 2.26319 R23 2.63279 -0.00014 0.00007 -0.00051 -0.00044 2.63236 R24 2.26277 0.00038 0.00028 0.00014 0.00042 2.26319 R25 2.63282 -0.00014 0.00007 -0.00052 -0.00045 2.63237 A1 1.99812 -0.00002 -0.00002 -0.00015 -0.00017 1.99795 A2 2.11845 0.00010 0.00000 0.00085 0.00086 2.11930 A3 2.16649 -0.00008 0.00001 -0.00069 -0.00068 2.16581 A4 1.85839 0.00002 -0.00004 0.00029 0.00026 1.85865 A5 1.97383 0.00000 0.00001 0.00038 0.00038 1.97421 A6 1.87878 0.00001 -0.00005 0.00016 0.00011 1.87889 A7 1.91531 -0.00002 -0.00003 -0.00064 -0.00067 1.91465 A8 1.89928 0.00000 0.00012 -0.00010 0.00003 1.89931 A9 1.93533 -0.00001 -0.00001 -0.00008 -0.00009 1.93524 A10 1.85842 0.00002 -0.00004 0.00025 0.00021 1.85864 A11 1.97383 0.00000 0.00001 0.00037 0.00038 1.97420 A12 1.87872 0.00001 -0.00005 0.00018 0.00013 1.87885 A13 1.91533 -0.00002 -0.00003 -0.00065 -0.00067 1.91465 A14 1.89930 0.00000 0.00012 -0.00007 0.00005 1.89935 A15 1.93533 -0.00001 -0.00001 -0.00007 -0.00008 1.93524 A16 1.99812 -0.00002 -0.00002 -0.00016 -0.00018 1.99795 A17 2.16649 -0.00008 0.00001 -0.00069 -0.00068 2.16582 A18 2.11844 0.00010 0.00000 0.00086 0.00087 2.11931 A19 1.90348 0.00000 0.00005 -0.00035 -0.00030 1.90318 A20 1.91502 0.00001 -0.00002 0.00000 -0.00003 1.91500 A21 1.97683 -0.00006 -0.00011 -0.00078 -0.00089 1.97594 A22 1.96594 0.00001 0.00008 0.00093 0.00102 1.96696 A23 1.87911 0.00001 -0.00010 0.00012 0.00002 1.87913 A24 1.82356 0.00004 0.00010 0.00011 0.00021 1.82377 A25 1.91505 0.00000 -0.00002 -0.00001 -0.00004 1.91501 A26 1.90352 0.00000 0.00005 -0.00038 -0.00033 1.90319 A27 1.97681 -0.00006 -0.00011 -0.00070 -0.00081 1.97599 A28 1.96591 0.00002 0.00009 0.00095 0.00104 1.96695 A29 1.82355 0.00004 0.00010 0.00012 0.00022 1.82377 A30 1.87911 0.00000 -0.00010 0.00006 -0.00004 1.87907 A31 1.91754 0.00002 -0.00002 0.00018 0.00016 1.91769 A32 1.89758 -0.00002 0.00008 -0.00027 -0.00020 1.89738 A33 1.91146 -0.00001 0.00001 -0.00018 -0.00016 1.91130 A34 1.85987 -0.00001 0.00009 -0.00009 -0.00001 1.85986 A35 1.94231 -0.00001 -0.00005 0.00009 0.00004 1.94235 A36 1.93409 0.00004 -0.00009 0.00027 0.00017 1.93427 A37 1.91147 -0.00001 0.00001 -0.00018 -0.00017 1.91130 A38 1.91750 0.00002 -0.00002 0.00019 0.00017 1.91767 A39 1.89763 -0.00002 0.00007 -0.00029 -0.00021 1.89742 A40 1.94230 -0.00001 -0.00005 0.00009 0.00004 1.94234 A41 1.93410 0.00004 -0.00009 0.00027 0.00018 1.93428 A42 1.85984 -0.00001 0.00009 -0.00008 0.00001 1.85985 A43 2.24829 0.00013 0.00020 0.00032 0.00052 2.24881 A44 1.91702 -0.00009 -0.00024 -0.00015 -0.00039 1.91663 A45 2.11783 -0.00004 0.00004 -0.00016 -0.00013 2.11771 A46 2.24831 0.00013 0.00020 0.00030 0.00050 2.24881 A47 1.91701 -0.00009 -0.00024 -0.00015 -0.00039 1.91662 A48 2.11782 -0.00004 0.00004 -0.00016 -0.00012 2.11770 A49 1.94364 0.00010 0.00028 0.00005 0.00033 1.94397 D1 -1.02227 0.00001 -0.00006 0.00005 -0.00001 -1.02228 D2 -3.12709 0.00002 -0.00001 0.00043 0.00042 -3.12667 D3 1.01208 0.00002 0.00003 0.00017 0.00020 1.01229 D4 2.13555 -0.00001 -0.00007 -0.00036 -0.00043 2.13512 D5 0.03074 0.00001 -0.00002 0.00001 0.00000 0.03073 D6 -2.11328 0.00000 0.00003 -0.00024 -0.00022 -2.11349 D7 -0.00004 0.00000 0.00000 0.00008 0.00008 0.00004 D8 -3.12484 -0.00002 -0.00001 -0.00046 -0.00047 -3.12531 D9 3.12481 0.00002 0.00001 0.00052 0.00053 3.12534 D10 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D11 -1.19077 -0.00001 -0.00007 -0.00103 -0.00109 -1.19186 D12 0.97023 0.00001 0.00006 -0.00010 -0.00004 0.97019 D13 3.00031 0.00002 0.00010 -0.00043 -0.00034 2.99997 D14 0.95127 -0.00001 -0.00010 -0.00076 -0.00086 0.95041 D15 3.11227 0.00001 0.00003 0.00017 0.00019 3.11246 D16 -1.14084 0.00002 0.00007 -0.00017 -0.00010 -1.14094 D17 3.07181 -0.00003 -0.00005 -0.00132 -0.00137 3.07045 D18 -1.05037 -0.00001 0.00008 -0.00039 -0.00032 -1.05069 D19 0.97970 0.00000 0.00012 -0.00073 -0.00061 0.97909 D20 -0.95910 -0.00003 -0.00005 -0.00027 -0.00031 -0.95942 D21 -3.09749 -0.00001 0.00002 -0.00038 -0.00035 -3.09784 D22 1.15653 0.00000 -0.00011 -0.00023 -0.00033 1.15619 D23 1.04832 0.00000 -0.00005 0.00011 0.00006 1.04838 D24 -1.09007 0.00001 0.00002 0.00000 0.00002 -1.09005 D25 -3.11924 0.00003 -0.00012 0.00015 0.00004 -3.11920 D26 -3.12659 -0.00003 -0.00001 -0.00079 -0.00081 -3.12739 D27 1.01821 -0.00002 0.00006 -0.00090 -0.00085 1.01737 D28 -1.01095 -0.00001 -0.00008 -0.00075 -0.00083 -1.01178 D29 1.02229 -0.00001 0.00007 -0.00012 -0.00005 1.02224 D30 -2.13558 0.00001 0.00007 0.00039 0.00047 -2.13512 D31 3.12715 -0.00002 0.00001 -0.00053 -0.00052 3.12664 D32 -0.03072 -0.00001 0.00002 -0.00002 0.00000 -0.03073 D33 -1.01207 -0.00002 -0.00003 -0.00025 -0.00028 -1.01235 D34 2.11324 0.00000 -0.00002 0.00026 0.00023 2.11347 D35 -0.97006 -0.00001 -0.00006 -0.00015 -0.00021 -0.97026 D36 1.19094 0.00001 0.00007 0.00078 0.00084 1.19178 D37 -3.00013 -0.00003 -0.00010 0.00013 0.00004 -3.00009 D38 -3.11213 -0.00001 -0.00003 -0.00038 -0.00040 -3.11253 D39 -0.95113 0.00001 0.00010 0.00055 0.00065 -0.95048 D40 1.14099 -0.00002 -0.00006 -0.00009 -0.00016 1.14083 D41 1.05051 0.00001 -0.00007 0.00016 0.00008 1.05059 D42 -3.07168 0.00003 0.00005 0.00108 0.00113 -3.07055 D43 -0.97956 0.00000 -0.00011 0.00044 0.00033 -0.97924 D44 3.09772 0.00002 -0.00003 0.00025 0.00022 3.09794 D45 -1.15628 0.00000 0.00010 0.00008 0.00018 -1.15609 D46 0.95931 0.00003 0.00004 0.00013 0.00017 0.95948 D47 1.09028 -0.00001 -0.00002 -0.00010 -0.00013 1.09015 D48 3.11947 -0.00003 0.00011 -0.00027 -0.00016 3.11931 D49 -1.04813 0.00000 0.00005 -0.00022 -0.00017 -1.04830 D50 -1.01802 0.00002 -0.00006 0.00079 0.00073 -1.01730 D51 1.01117 0.00001 0.00007 0.00062 0.00069 1.01186 D52 3.12675 0.00003 0.00001 0.00067 0.00068 3.12743 D53 -0.00012 0.00000 0.00000 0.00017 0.00017 0.00005 D54 -2.12418 -0.00001 -0.00011 0.00003 -0.00008 -2.12425 D55 2.12449 -0.00005 -0.00009 -0.00059 -0.00068 2.12381 D56 2.12389 0.00001 0.00011 0.00035 0.00046 2.12435 D57 -0.00016 0.00000 0.00000 0.00021 0.00021 0.00004 D58 -2.03468 -0.00004 0.00002 -0.00041 -0.00040 -2.03508 D59 -2.12474 0.00005 0.00009 0.00103 0.00112 -2.12363 D60 2.03439 0.00004 -0.00002 0.00088 0.00086 2.03525 D61 -0.00014 0.00000 0.00000 0.00027 0.00026 0.00013 D62 1.04798 0.00001 -0.00016 0.00212 0.00196 1.04994 D63 -2.08314 0.00001 0.00024 0.00131 0.00155 -2.08159 D64 -1.05800 0.00005 -0.00008 0.00296 0.00288 -1.05511 D65 2.09407 0.00004 0.00031 0.00216 0.00247 2.09654 D66 3.13136 0.00001 -0.00018 0.00177 0.00159 3.13295 D67 0.00025 0.00000 0.00021 0.00096 0.00118 0.00142 D68 -1.04800 -0.00001 0.00013 -0.00144 -0.00130 -1.04930 D69 2.08339 -0.00001 -0.00023 -0.00174 -0.00197 2.08142 D70 -3.13139 -0.00001 0.00016 -0.00112 -0.00096 -3.13236 D71 -0.00001 -0.00001 -0.00021 -0.00142 -0.00163 -0.00164 D72 1.05801 -0.00005 0.00006 -0.00232 -0.00226 1.05575 D73 -2.09379 -0.00005 -0.00031 -0.00262 -0.00292 -2.09672 D74 -0.00015 0.00000 0.00000 0.00011 0.00011 -0.00004 D75 2.12339 0.00001 -0.00005 0.00028 0.00023 2.12362 D76 -2.09360 0.00001 -0.00004 0.00041 0.00037 -2.09322 D77 -2.12373 0.00000 0.00006 -0.00006 0.00000 -2.12373 D78 -0.00019 0.00000 0.00001 0.00011 0.00012 -0.00008 D79 2.06601 0.00001 0.00002 0.00024 0.00026 2.06627 D80 2.09323 -0.00001 0.00005 -0.00018 -0.00013 2.09310 D81 -2.06642 0.00000 -0.00001 -0.00001 -0.00001 -2.06644 D82 -0.00022 0.00000 0.00001 0.00013 0.00013 -0.00009 D83 -0.00027 -0.00001 -0.00036 -0.00196 -0.00232 -0.00259 D84 -3.13230 -0.00002 0.00000 -0.00270 -0.00270 -3.13500 D85 0.00018 0.00001 0.00036 0.00214 0.00250 0.00267 D86 3.13245 0.00001 0.00003 0.00187 0.00190 3.13435 Item Value Threshold Converged? Maximum Force 0.000380 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.004470 0.001800 NO RMS Displacement 0.000587 0.001200 YES Predicted change in Energy=-1.830248D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.346865 -0.669544 -0.663894 2 6 0 -1.121364 -1.297074 -0.031673 3 6 0 -1.121456 1.297076 -0.032009 4 6 0 -2.346926 0.669300 -0.664045 5 1 0 -3.153163 -1.278679 -1.063268 6 1 0 -3.153275 1.278275 -1.063561 7 6 0 0.110725 -0.770036 -0.834191 8 1 0 0.086757 -1.192525 -1.843539 9 6 0 0.110639 0.769916 -0.834425 10 1 0 0.086579 1.192083 -1.843905 11 1 0 -1.137630 2.389380 -0.057361 12 1 0 -1.137457 -2.389385 -0.056748 13 6 0 -1.027018 0.777838 1.431077 14 1 0 -0.125103 1.175930 1.910326 15 1 0 -1.878570 1.166818 1.997209 16 6 0 -1.026931 -0.777462 1.431273 17 1 0 -0.124930 -1.175324 1.910553 18 1 0 -1.878386 -1.166407 1.997576 19 6 0 1.442501 -1.150506 -0.206116 20 8 0 1.885802 -2.241486 0.011980 21 6 0 1.442454 1.150729 -0.206633 22 8 0 1.885428 2.241815 0.011579 23 8 0 2.151808 0.000197 0.130289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515041 0.000000 3 C 2.401770 2.594150 0.000000 4 C 1.338845 2.401775 1.515041 0.000000 5 H 1.086582 2.278757 3.438872 2.145698 0.000000 6 H 2.145701 3.438877 2.278759 1.086583 2.556954 7 C 2.465532 1.562001 2.536675 2.853189 3.311217 8 H 2.754557 2.180217 3.307496 3.283354 3.333666 9 C 2.853147 2.536669 1.561995 2.465517 3.860248 10 H 3.283250 3.307448 2.180216 2.754509 4.148492 11 H 3.344719 3.686579 1.092718 2.188409 4.304518 12 H 2.188412 1.092718 3.686579 3.344725 2.511936 13 C 2.868069 2.540433 1.555361 2.478604 3.869304 14 H 3.868929 3.298431 2.186335 3.438104 4.902705 15 H 3.266955 3.280318 2.169772 2.747573 4.119655 16 C 2.478628 1.555354 2.540440 2.868077 3.315844 17 H 3.438108 2.186309 3.298389 3.868910 4.245526 18 H 2.747684 2.169794 3.280382 3.267045 3.317594 19 C 3.847100 2.573969 3.548922 4.228611 4.676673 20 O 4.565443 3.152280 4.644024 5.181281 5.241596 21 C 4.228642 3.549016 2.574014 3.847129 5.268353 22 O 5.181176 4.643965 3.152109 4.565314 6.239918 23 O 4.617070 3.524599 3.524556 4.617063 5.585949 6 7 8 9 10 6 H 0.000000 7 C 3.860296 0.000000 8 H 4.148617 1.094465 0.000000 9 C 3.311203 1.539952 2.206820 0.000000 10 H 3.333620 2.206811 2.384607 1.094465 0.000000 11 H 2.511935 3.484791 4.185641 2.187388 2.474662 12 H 4.304524 2.187388 2.474631 3.484782 4.185583 13 C 3.315815 2.970154 3.980696 2.535119 3.483850 14 H 4.245504 3.372651 4.443643 2.784615 3.760229 15 H 3.317470 3.965543 4.917353 3.483193 4.314697 16 C 3.869314 2.535083 3.483816 2.970157 3.980679 17 H 4.902691 2.784495 3.760095 3.372589 4.443569 18 H 4.119754 3.483185 4.314699 3.965576 4.917371 19 C 5.268334 1.520810 2.126255 2.420051 3.163637 20 O 6.240016 2.456027 2.789235 3.596685 4.297779 21 C 4.676678 2.420056 3.163576 1.520813 2.126210 22 O 5.241457 3.596686 4.297834 2.456031 2.789377 23 O 5.585935 2.385268 3.095645 2.385270 3.095675 11 12 13 14 15 11 H 0.000000 12 H 4.778765 0.000000 13 C 2.196531 3.501018 0.000000 14 H 2.523779 4.195916 1.096179 0.000000 15 H 2.502979 4.173077 1.094053 1.755642 0.000000 16 C 3.501024 2.196524 1.555300 2.204207 2.196770 17 H 4.195874 2.523772 2.204201 2.351254 2.927182 18 H 4.173141 2.502977 2.196779 2.927142 2.333226 19 C 4.382921 2.865888 3.535171 3.514116 4.610222 20 O 5.530901 3.027654 4.428846 4.396156 5.452355 21 C 2.865898 4.383014 2.986542 2.634271 3.985772 22 O 3.027443 5.530870 3.555355 2.963711 4.389308 23 O 4.069866 4.069933 3.521606 3.120129 4.592423 16 17 18 19 20 16 C 0.000000 17 H 1.096179 0.000000 18 H 1.094053 1.755636 0.000000 19 C 2.986352 2.633960 3.985574 0.000000 20 O 3.555527 2.963836 4.389475 1.197630 0.000000 21 C 3.535324 3.514212 4.610383 2.301235 3.428041 22 O 4.428702 4.395962 5.452198 3.428034 4.483301 23 O 3.521604 3.120052 4.592405 1.392983 2.260509 21 22 23 21 C 0.000000 22 O 1.197628 0.000000 23 O 1.392991 2.260509 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 2.335589 0.669476 -0.685034 2 6 0 1.117445 1.297106 -0.038850 3 6 0 1.117475 -1.297044 -0.038893 4 6 0 2.335618 -0.669369 -0.685034 5 1 0 3.137261 1.278546 -1.093710 6 1 0 3.137312 -1.278408 -1.093715 7 6 0 -0.123792 0.770007 -0.827105 8 1 0 -0.111409 1.192381 -1.836710 9 6 0 -0.123743 -0.769945 -0.827166 10 1 0 -0.111289 -1.192226 -1.836808 11 1 0 1.133332 -2.389351 -0.064306 12 1 0 1.133273 2.389414 -0.064232 13 6 0 1.039858 -0.777638 1.425122 14 1 0 0.143497 -1.175655 1.914743 15 1 0 1.897847 -1.166575 1.981480 16 6 0 1.039808 0.777662 1.425143 17 1 0 0.143380 1.175599 1.914705 18 1 0 1.897719 1.166651 1.981585 19 6 0 -1.448258 1.150579 -0.183819 20 8 0 -1.889000 2.241594 0.039230 21 6 0 -1.448269 -1.150655 -0.184076 22 8 0 -1.888732 -2.241707 0.039334 23 8 0 -2.153681 -0.000069 0.160841 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2703352 0.9072867 0.6734967 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 832.4073479422 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.51D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\3_exo_631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000029 0.000069 0.000017 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.755785082 A.U. after 8 cycles NFock= 8 Conv=0.58D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025915 -0.000073361 0.000008249 2 6 -0.000123431 -0.000036239 0.000076085 3 6 -0.000122430 0.000039570 0.000084169 4 6 0.000030718 0.000071449 0.000002242 5 1 0.000003112 0.000016046 -0.000001053 6 1 0.000003701 -0.000016107 -0.000001511 7 6 0.000151459 0.000087299 -0.000093663 8 1 -0.000028012 -0.000012898 0.000033479 9 6 0.000174105 -0.000086211 -0.000126299 10 1 -0.000038003 0.000010229 0.000029717 11 1 0.000015630 -0.000010287 -0.000004834 12 1 0.000015156 0.000010033 -0.000005380 13 6 0.000012616 0.000000776 -0.000006804 14 1 -0.000023502 -0.000002804 0.000001320 15 1 0.000021828 0.000009231 -0.000003517 16 6 0.000011800 0.000001063 -0.000005593 17 1 -0.000023871 0.000002781 0.000003223 18 1 0.000020705 -0.000008709 -0.000004968 19 6 -0.000029047 -0.000029724 -0.000017658 20 8 0.000005194 0.000020155 -0.000012241 21 6 -0.000080328 0.000021932 0.000086399 22 8 0.000024579 -0.000016344 -0.000050483 23 8 -0.000047892 0.000002119 0.000009119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000174105 RMS 0.000051417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000099467 RMS 0.000016923 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 3 5 6 7 DE= -2.25D-06 DEPred=-1.83D-06 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 1.01D-02 DXNew= 4.2426D-01 3.0209D-02 Trust test= 1.23D+00 RLast= 1.01D-02 DXMaxT set to 2.52D-01 ITU= 1 1 0 -1 0 1 0 Eigenvalues --- 0.00425 0.00622 0.00826 0.00970 0.01251 Eigenvalues --- 0.01713 0.01925 0.02002 0.02652 0.03146 Eigenvalues --- 0.03560 0.03751 0.04163 0.04282 0.04440 Eigenvalues --- 0.04987 0.05054 0.05189 0.05233 0.05448 Eigenvalues --- 0.05701 0.06180 0.07615 0.07831 0.07869 Eigenvalues --- 0.07924 0.08629 0.08812 0.09423 0.10649 Eigenvalues --- 0.12044 0.15266 0.15834 0.16010 0.19143 Eigenvalues --- 0.21329 0.23381 0.24737 0.24998 0.25306 Eigenvalues --- 0.26340 0.26792 0.28809 0.29041 0.29733 Eigenvalues --- 0.29884 0.31012 0.31463 0.31486 0.31499 Eigenvalues --- 0.31505 0.31647 0.31713 0.31755 0.32137 Eigenvalues --- 0.33572 0.34454 0.34629 0.42306 0.44627 Eigenvalues --- 0.50474 0.95434 1.01478 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.42864217D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.29756 -0.30447 0.00691 Iteration 1 RMS(Cart)= 0.00042002 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86301 -0.00003 -0.00015 -0.00012 -0.00028 2.86273 R2 2.53005 0.00005 0.00005 0.00011 0.00016 2.53021 R3 2.05334 -0.00001 0.00001 -0.00003 -0.00002 2.05332 R4 2.95175 0.00010 0.00028 0.00036 0.00064 2.95239 R5 2.06494 -0.00001 0.00001 -0.00001 0.00000 2.06493 R6 2.93919 0.00000 -0.00008 0.00001 -0.00007 2.93913 R7 2.86301 -0.00003 -0.00016 -0.00010 -0.00026 2.86275 R8 2.95174 0.00010 0.00028 0.00034 0.00063 2.95237 R9 2.06494 -0.00001 0.00001 -0.00001 0.00000 2.06493 R10 2.93921 -0.00001 -0.00008 -0.00002 -0.00009 2.93911 R11 2.05334 -0.00001 0.00001 -0.00003 -0.00002 2.05332 R12 2.06824 -0.00003 -0.00001 -0.00007 -0.00007 2.06817 R13 2.91009 -0.00004 -0.00049 0.00002 -0.00047 2.90962 R14 2.87391 -0.00005 0.00012 -0.00018 -0.00005 2.87386 R15 2.06824 -0.00002 -0.00001 -0.00005 -0.00006 2.06818 R16 2.87392 -0.00005 0.00012 -0.00018 -0.00006 2.87386 R17 2.07148 -0.00002 0.00001 -0.00005 -0.00004 2.07144 R18 2.06746 -0.00002 -0.00003 0.00000 -0.00003 2.06743 R19 2.93909 0.00002 -0.00001 -0.00001 -0.00001 2.93908 R20 2.07148 -0.00002 0.00001 -0.00005 -0.00004 2.07144 R21 2.06746 -0.00002 -0.00003 0.00000 -0.00003 2.06743 R22 2.26319 -0.00002 0.00009 -0.00005 0.00005 2.26324 R23 2.63236 -0.00001 -0.00014 0.00001 -0.00013 2.63223 R24 2.26319 -0.00001 0.00009 -0.00004 0.00005 2.26324 R25 2.63237 -0.00002 -0.00014 0.00000 -0.00014 2.63223 A1 1.99795 0.00000 -0.00005 0.00004 -0.00001 1.99794 A2 2.11930 0.00001 0.00025 0.00002 0.00027 2.11958 A3 2.16581 -0.00001 -0.00020 -0.00005 -0.00026 2.16555 A4 1.85865 -0.00001 0.00008 -0.00027 -0.00019 1.85846 A5 1.97421 0.00001 0.00011 0.00010 0.00021 1.97442 A6 1.87889 0.00000 0.00004 0.00004 0.00008 1.87897 A7 1.91465 -0.00001 -0.00020 -0.00008 -0.00028 1.91437 A8 1.89931 0.00000 -0.00001 0.00011 0.00011 1.89942 A9 1.93524 0.00000 -0.00003 0.00009 0.00006 1.93531 A10 1.85864 -0.00001 0.00007 -0.00015 -0.00008 1.85855 A11 1.97420 0.00001 0.00011 0.00012 0.00024 1.97444 A12 1.87885 0.00000 0.00004 0.00008 0.00012 1.87898 A13 1.91465 -0.00001 -0.00020 -0.00009 -0.00029 1.91437 A14 1.89935 0.00000 0.00000 -0.00004 -0.00004 1.89931 A15 1.93524 0.00000 -0.00002 0.00007 0.00004 1.93529 A16 1.99795 0.00000 -0.00005 0.00007 0.00002 1.99796 A17 2.16582 -0.00001 -0.00020 -0.00007 -0.00027 2.16554 A18 2.11931 0.00001 0.00026 0.00000 0.00026 2.11957 A19 1.90318 -0.00001 -0.00010 -0.00025 -0.00035 1.90283 A20 1.91500 0.00000 -0.00001 0.00000 0.00000 1.91500 A21 1.97594 -0.00001 -0.00025 -0.00009 -0.00034 1.97560 A22 1.96696 0.00001 0.00029 0.00023 0.00053 1.96749 A23 1.87913 0.00001 0.00002 0.00008 0.00010 1.87923 A24 1.82377 0.00001 0.00005 0.00005 0.00010 1.82387 A25 1.91501 0.00000 -0.00001 0.00000 -0.00001 1.91501 A26 1.90319 -0.00001 -0.00011 -0.00021 -0.00031 1.90287 A27 1.97599 -0.00003 -0.00023 -0.00038 -0.00061 1.97538 A28 1.96695 0.00000 0.00030 0.00022 0.00052 1.96746 A29 1.82377 0.00001 0.00006 0.00002 0.00008 1.82385 A30 1.87907 0.00002 0.00000 0.00036 0.00036 1.87943 A31 1.91769 0.00000 0.00005 0.00001 0.00006 1.91776 A32 1.89738 -0.00001 -0.00007 0.00003 -0.00003 1.89735 A33 1.91130 0.00000 -0.00005 0.00004 -0.00001 1.91129 A34 1.85986 -0.00001 -0.00001 -0.00012 -0.00013 1.85973 A35 1.94235 0.00000 0.00002 -0.00003 -0.00001 1.94234 A36 1.93427 0.00001 0.00006 0.00006 0.00012 1.93439 A37 1.91130 0.00000 -0.00005 0.00007 0.00001 1.91131 A38 1.91767 0.00000 0.00005 0.00006 0.00011 1.91778 A39 1.89742 -0.00001 -0.00007 -0.00002 -0.00009 1.89733 A40 1.94234 0.00000 0.00002 -0.00001 0.00001 1.94235 A41 1.93428 0.00001 0.00006 0.00002 0.00009 1.93436 A42 1.85985 -0.00001 -0.00001 -0.00013 -0.00013 1.85972 A43 2.24881 0.00002 0.00013 0.00003 0.00016 2.24896 A44 1.91663 -0.00002 -0.00009 -0.00009 -0.00018 1.91645 A45 2.11771 0.00000 -0.00004 0.00005 0.00001 2.11771 A46 2.24881 0.00002 0.00013 0.00003 0.00016 2.24897 A47 1.91662 -0.00002 -0.00009 -0.00007 -0.00016 1.91646 A48 2.11770 0.00000 -0.00004 0.00006 0.00002 2.11772 A49 1.94397 0.00002 0.00007 0.00009 0.00015 1.94413 D1 -1.02228 -0.00001 0.00000 -0.00002 -0.00001 -1.02230 D2 -3.12667 0.00000 0.00013 0.00021 0.00033 -3.12634 D3 1.01229 -0.00001 0.00006 0.00000 0.00005 1.01234 D4 2.13512 -0.00001 -0.00012 -0.00021 -0.00033 2.13479 D5 0.03073 0.00000 0.00000 0.00001 0.00001 0.03074 D6 -2.11349 -0.00001 -0.00007 -0.00020 -0.00027 -2.11376 D7 0.00004 0.00000 0.00002 -0.00024 -0.00022 -0.00018 D8 -3.12531 0.00000 -0.00014 -0.00015 -0.00029 -3.12559 D9 3.12534 0.00000 0.00016 -0.00004 0.00012 3.12546 D10 -0.00001 0.00000 0.00000 0.00005 0.00005 0.00004 D11 -1.19186 0.00000 -0.00032 0.00028 -0.00003 -1.19189 D12 0.97019 0.00000 -0.00002 0.00041 0.00039 0.97058 D13 2.99997 0.00001 -0.00011 0.00042 0.00031 3.00028 D14 0.95041 0.00000 -0.00024 0.00019 -0.00006 0.95035 D15 3.11246 0.00000 0.00005 0.00031 0.00037 3.11283 D16 -1.14094 0.00000 -0.00004 0.00032 0.00028 -1.14066 D17 3.07045 0.00000 -0.00040 0.00032 -0.00009 3.07036 D18 -1.05069 0.00000 -0.00010 0.00044 0.00034 -1.05035 D19 0.97909 0.00001 -0.00019 0.00045 0.00025 0.97935 D20 -0.95942 0.00000 -0.00009 0.00020 0.00011 -0.95930 D21 -3.09784 0.00000 -0.00011 0.00013 0.00002 -3.09782 D22 1.15619 0.00001 -0.00009 0.00026 0.00017 1.15636 D23 1.04838 0.00000 0.00002 -0.00003 -0.00001 1.04837 D24 -1.09005 0.00000 0.00000 -0.00011 -0.00010 -1.09015 D25 -3.11920 0.00001 0.00002 0.00002 0.00005 -3.11915 D26 -3.12739 -0.00001 -0.00024 -0.00001 -0.00025 -3.12764 D27 1.01737 -0.00001 -0.00026 -0.00008 -0.00034 1.01703 D28 -1.01178 0.00000 -0.00024 0.00005 -0.00019 -1.01197 D29 1.02224 0.00001 -0.00002 0.00021 0.00019 1.02243 D30 -2.13512 0.00001 0.00013 0.00012 0.00025 -2.13487 D31 3.12664 0.00000 -0.00016 0.00007 -0.00009 3.12655 D32 -0.03073 -0.00001 0.00000 -0.00002 -0.00002 -0.03075 D33 -1.01235 0.00001 -0.00008 0.00029 0.00021 -1.01214 D34 2.11347 0.00001 0.00007 0.00020 0.00027 2.11375 D35 -0.97026 -0.00001 -0.00006 0.00027 0.00021 -0.97005 D36 1.19178 0.00000 0.00024 0.00041 0.00065 1.19243 D37 -3.00009 0.00000 0.00002 0.00047 0.00049 -2.99960 D38 -3.11253 0.00000 -0.00012 0.00027 0.00015 -3.11238 D39 -0.95048 0.00000 0.00018 0.00040 0.00058 -0.94990 D40 1.14083 0.00000 -0.00004 0.00047 0.00043 1.14126 D41 1.05059 0.00000 0.00003 0.00026 0.00030 1.05089 D42 -3.07055 0.00000 0.00033 0.00040 0.00073 -3.06982 D43 -0.97924 0.00000 0.00011 0.00047 0.00058 -0.97866 D44 3.09794 0.00000 0.00007 -0.00007 -0.00001 3.09793 D45 -1.15609 -0.00001 0.00004 -0.00019 -0.00015 -1.15624 D46 0.95948 -0.00001 0.00005 -0.00007 -0.00003 0.95946 D47 1.09015 0.00001 -0.00003 0.00008 0.00005 1.09020 D48 3.11931 0.00000 -0.00006 -0.00004 -0.00010 3.11921 D49 -1.04830 0.00000 -0.00006 0.00008 0.00003 -1.04827 D50 -1.01730 0.00001 0.00022 0.00018 0.00040 -1.01690 D51 1.01186 0.00000 0.00020 0.00006 0.00026 1.01211 D52 3.12743 0.00001 0.00020 0.00018 0.00038 3.12781 D53 0.00005 0.00000 0.00005 -0.00048 -0.00043 -0.00038 D54 -2.12425 0.00001 -0.00001 -0.00036 -0.00038 -2.12463 D55 2.12381 -0.00002 -0.00019 -0.00092 -0.00111 2.12270 D56 2.12435 0.00000 0.00012 -0.00064 -0.00052 2.12383 D57 0.00004 0.00000 0.00006 -0.00053 -0.00047 -0.00042 D58 -2.03508 -0.00003 -0.00012 -0.00108 -0.00120 -2.03628 D59 -2.12363 0.00001 0.00032 -0.00041 -0.00008 -2.12371 D60 2.03525 0.00002 0.00026 -0.00029 -0.00003 2.03522 D61 0.00013 -0.00001 0.00008 -0.00084 -0.00076 -0.00064 D62 1.04994 0.00001 0.00060 -0.00052 0.00008 1.05002 D63 -2.08159 0.00001 0.00043 0.00135 0.00179 -2.07980 D64 -1.05511 0.00002 0.00087 -0.00020 0.00067 -1.05445 D65 2.09654 0.00003 0.00070 0.00167 0.00237 2.09892 D66 3.13295 0.00000 0.00049 -0.00053 -0.00004 3.13291 D67 0.00142 0.00001 0.00033 0.00134 0.00167 0.00309 D68 -1.04930 -0.00002 -0.00040 -0.00233 -0.00273 -1.05203 D69 2.08142 0.00000 -0.00056 -0.00007 -0.00063 2.08078 D70 -3.13236 -0.00002 -0.00030 -0.00214 -0.00245 -3.13480 D71 -0.00164 0.00001 -0.00046 0.00011 -0.00035 -0.00199 D72 1.05575 -0.00004 -0.00068 -0.00258 -0.00326 1.05249 D73 -2.09672 -0.00001 -0.00084 -0.00032 -0.00116 -2.09788 D74 -0.00004 0.00000 0.00003 -0.00014 -0.00010 -0.00014 D75 2.12362 0.00001 0.00007 -0.00002 0.00005 2.12367 D76 -2.09322 0.00000 0.00012 -0.00017 -0.00006 -2.09328 D77 -2.12373 -0.00001 -0.00001 -0.00016 -0.00017 -2.12390 D78 -0.00008 0.00000 0.00003 -0.00005 -0.00002 -0.00009 D79 2.06627 0.00000 0.00008 -0.00020 -0.00012 2.06615 D80 2.09310 0.00000 -0.00004 -0.00003 -0.00008 2.09302 D81 -2.06644 0.00001 0.00000 0.00008 0.00008 -2.06636 D82 -0.00009 0.00000 0.00004 -0.00007 -0.00003 -0.00012 D83 -0.00259 0.00000 -0.00065 -0.00134 -0.00199 -0.00458 D84 -3.13500 0.00000 -0.00080 0.00036 -0.00044 -3.13544 D85 0.00267 0.00000 0.00070 0.00076 0.00147 0.00414 D86 3.13435 0.00002 0.00056 0.00282 0.00338 3.13773 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.002939 0.001800 NO RMS Displacement 0.000420 0.001200 YES Predicted change in Energy=-3.852702D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.346798 -0.669699 -0.663711 2 6 0 -1.121348 -1.297041 -0.031559 3 6 0 -1.121626 1.297078 -0.032000 4 6 0 -2.346881 0.669230 -0.664050 5 1 0 -3.153117 -1.278665 -1.063268 6 1 0 -3.153298 1.277884 -1.063885 7 6 0 0.110747 -0.769835 -0.834613 8 1 0 0.086299 -1.192673 -1.843762 9 6 0 0.110752 0.769870 -0.834596 10 1 0 0.086735 1.192712 -1.843758 11 1 0 -1.137561 2.389380 -0.057472 12 1 0 -1.137053 -2.389356 -0.056661 13 6 0 -1.027039 0.777937 1.431059 14 1 0 -0.125193 1.176146 1.910293 15 1 0 -1.878541 1.166947 1.997214 16 6 0 -1.026749 -0.777356 1.431312 17 1 0 -0.124713 -1.175085 1.910590 18 1 0 -1.878049 -1.166473 1.997698 19 6 0 1.442452 -1.150628 -0.206654 20 8 0 1.885742 -2.241664 0.011320 21 6 0 1.442067 1.150608 -0.205774 22 8 0 1.886006 2.241634 0.010923 23 8 0 2.150785 -0.000022 0.131845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514893 0.000000 3 C 2.401731 2.594119 0.000000 4 C 1.338929 2.401707 1.514902 0.000000 5 H 1.086571 2.278782 3.438738 2.145621 0.000000 6 H 2.145614 3.438714 2.278781 1.086570 2.556549 7 C 2.465514 1.562338 2.536742 2.853057 3.311193 8 H 2.754266 2.180225 3.307631 3.283103 3.333224 9 C 2.853264 2.536742 1.562327 2.465598 3.860263 10 H 3.283774 3.307930 2.180252 2.754675 4.148917 11 H 3.344808 3.686548 1.092716 2.188448 4.304491 12 H 2.188427 1.092716 3.686548 3.344780 2.512252 13 C 2.868009 2.540410 1.555312 2.478564 3.869301 14 H 3.868871 3.298449 2.186322 3.438037 4.902702 15 H 3.266964 3.280321 2.169692 2.747616 4.119723 16 C 2.478556 1.555319 2.540385 2.868083 3.315974 17 H 3.438037 2.186344 3.298345 3.868889 4.245679 18 H 2.747655 2.169685 3.280385 3.267187 3.317816 19 C 3.846896 2.573940 3.549122 4.228492 4.676477 20 O 4.565209 3.152259 4.644225 5.181170 5.241393 21 C 4.228324 3.548582 2.573747 3.846799 5.268053 22 O 5.181469 4.644158 3.152758 4.565673 6.240125 23 O 4.616235 3.523608 3.523917 4.616313 5.585213 6 7 8 9 10 6 H 0.000000 7 C 3.860013 0.000000 8 H 4.148114 1.094427 0.000000 9 C 3.311295 1.539705 2.206941 0.000000 10 H 3.333657 2.206930 2.385385 1.094432 0.000000 11 H 2.512266 3.484661 4.185662 2.187469 2.474214 12 H 4.304462 2.187479 2.474342 3.484668 4.185999 13 C 3.315972 2.970425 3.980864 2.535316 3.483814 14 H 4.245645 3.372984 4.443980 2.784806 3.760065 15 H 3.317776 3.965809 4.917469 3.483405 4.314632 16 C 3.869396 2.535424 3.483888 2.970211 3.980842 17 H 4.902742 2.784926 3.760318 3.372586 4.443681 18 H 4.120003 3.483478 4.314645 3.965683 4.917613 19 C 5.268153 1.520782 2.126274 2.419927 3.163751 20 O 6.239807 2.456113 2.789212 3.596595 4.297985 21 C 4.676530 2.419908 3.164186 1.520781 2.126426 22 O 5.242004 3.596585 4.298054 2.456118 2.788809 23 O 5.585347 2.385039 3.096375 2.385052 3.096114 11 12 13 14 15 11 H 0.000000 12 H 4.778736 0.000000 13 C 2.196518 3.501022 0.000000 14 H 2.523673 4.195899 1.096157 0.000000 15 H 2.503024 4.173188 1.094037 1.755525 0.000000 16 C 3.500996 2.196538 1.555292 2.204176 2.196840 17 H 4.195777 2.523759 2.204186 2.351231 2.927206 18 H 4.173264 2.502980 2.196822 2.927115 2.333420 19 C 4.382965 2.865448 3.535513 3.514663 4.610552 20 O 5.530973 3.027164 4.429214 4.396747 5.452727 21 C 2.865490 4.382401 2.985731 2.633382 3.984955 22 O 3.027948 5.530780 3.555985 2.964422 4.390003 23 O 4.069190 4.068701 3.520191 3.118706 4.590958 16 17 18 19 20 16 C 0.000000 17 H 1.096159 0.000000 18 H 1.094037 1.755520 0.000000 19 C 2.986507 2.634260 3.985618 0.000000 20 O 3.555725 2.964244 4.389517 1.197655 0.000000 21 C 3.534423 3.513210 4.609482 2.301236 3.428043 22 O 4.428990 4.396100 5.452576 3.428050 4.483298 23 O 3.519884 3.118108 4.590590 1.392914 2.260471 21 22 23 21 C 0.000000 22 O 1.197655 0.000000 23 O 1.392917 2.260477 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 2.335485 0.669729 -0.684698 2 6 0 1.117345 1.297064 -0.038566 3 6 0 1.117637 -1.297055 -0.039005 4 6 0 2.335574 -0.669200 -0.685036 5 1 0 3.137175 1.278700 -1.093458 6 1 0 3.137367 -1.277848 -1.094072 7 6 0 -0.123855 0.769847 -0.827466 8 1 0 -0.110960 1.192684 -1.836829 9 6 0 -0.123849 -0.769858 -0.827446 10 1 0 -0.111380 -1.192701 -1.836816 11 1 0 1.133287 -2.389357 -0.064656 12 1 0 1.132754 2.389379 -0.063847 13 6 0 1.039795 -0.777912 1.425040 14 1 0 0.143496 -1.176127 1.914564 15 1 0 1.897724 -1.166916 1.981414 16 6 0 1.039497 0.777380 1.425294 17 1 0 0.143002 1.175104 1.914862 18 1 0 1.897221 1.166504 1.981900 19 6 0 -1.448290 1.150632 -0.184309 20 8 0 -1.889063 2.241665 0.038722 21 6 0 -1.447878 -1.150604 -0.183429 22 8 0 -1.889300 -2.241633 0.038335 23 8 0 -2.152694 0.000022 0.162276 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2702953 0.9073613 0.6735552 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 832.4220408506 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.50D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\3_exo_631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000042 0.000012 0.000003 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.755785220 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010465 0.000042534 -0.000021783 2 6 -0.000004436 -0.000033780 0.000033649 3 6 -0.000020857 0.000018776 0.000015534 4 6 -0.000023850 -0.000033314 -0.000002499 5 1 0.000008545 -0.000007025 0.000002293 6 1 0.000006380 0.000006817 0.000003559 7 6 0.000099313 -0.000072786 -0.000070702 8 1 -0.000034072 0.000016337 0.000000634 9 6 0.000032660 0.000066946 0.000040767 10 1 -0.000001144 -0.000003335 0.000017109 11 1 -0.000002581 -0.000010266 -0.000003787 12 1 -0.000000662 0.000011380 -0.000000986 13 6 0.000003994 -0.000005732 -0.000001683 14 1 -0.000005603 -0.000000719 0.000001661 15 1 0.000003645 -0.000000676 0.000001578 16 6 0.000012268 -0.000000780 0.000001551 17 1 -0.000006444 0.000002074 -0.000002593 18 1 0.000003997 -0.000001102 0.000000841 19 6 -0.000128562 -0.000038804 0.000184013 20 8 0.000011187 0.000049911 -0.000090123 21 6 0.000063739 0.000049977 -0.000197599 22 8 -0.000059507 -0.000057642 0.000049507 23 8 0.000052455 0.000001210 0.000039060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000197599 RMS 0.000048026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065512 RMS 0.000015766 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 3 5 6 7 8 DE= -1.38D-07 DEPred=-3.85D-07 R= 3.59D-01 Trust test= 3.59D-01 RLast= 8.22D-03 DXMaxT set to 2.52D-01 ITU= 0 1 1 0 -1 0 1 0 Eigenvalues --- 0.00428 0.00533 0.00629 0.01250 0.01641 Eigenvalues --- 0.01757 0.01936 0.02004 0.02666 0.03264 Eigenvalues --- 0.03676 0.03802 0.04133 0.04434 0.04532 Eigenvalues --- 0.04996 0.05004 0.05195 0.05239 0.05336 Eigenvalues --- 0.05722 0.06233 0.07667 0.07857 0.07871 Eigenvalues --- 0.08114 0.08617 0.08787 0.09437 0.10671 Eigenvalues --- 0.12080 0.15415 0.15934 0.16038 0.19151 Eigenvalues --- 0.21173 0.23457 0.24433 0.24834 0.24999 Eigenvalues --- 0.26341 0.26793 0.28813 0.29051 0.29882 Eigenvalues --- 0.29984 0.30986 0.31470 0.31494 0.31500 Eigenvalues --- 0.31510 0.31647 0.31720 0.31755 0.32055 Eigenvalues --- 0.32855 0.34454 0.34485 0.42760 0.44628 Eigenvalues --- 0.50593 0.95438 0.99232 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-1.37344864D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.43607 0.86264 -0.31428 0.01557 Iteration 1 RMS(Cart)= 0.00024150 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86273 0.00002 0.00002 -0.00004 -0.00002 2.86271 R2 2.53021 -0.00002 -0.00005 0.00007 0.00002 2.53023 R3 2.05332 0.00000 0.00001 -0.00002 -0.00001 2.05331 R4 2.95239 0.00001 -0.00008 0.00023 0.00015 2.95254 R5 2.06493 -0.00001 -0.00002 0.00000 -0.00002 2.06492 R6 2.93913 0.00000 -0.00003 0.00001 -0.00002 2.93911 R7 2.86275 0.00002 0.00001 -0.00005 -0.00004 2.86271 R8 2.95237 0.00003 -0.00007 0.00024 0.00017 2.95254 R9 2.06493 -0.00001 -0.00002 0.00000 -0.00002 2.06492 R10 2.93911 0.00001 -0.00001 0.00001 0.00000 2.93911 R11 2.05332 0.00000 0.00001 -0.00002 -0.00001 2.05331 R12 2.06817 -0.00001 0.00001 -0.00004 -0.00003 2.06814 R13 2.90962 0.00003 -0.00023 0.00021 -0.00002 2.90961 R14 2.87386 -0.00004 0.00015 -0.00022 -0.00007 2.87379 R15 2.06818 -0.00002 0.00000 -0.00004 -0.00004 2.06814 R16 2.87386 -0.00003 0.00015 -0.00023 -0.00007 2.87379 R17 2.07144 0.00000 0.00001 -0.00003 -0.00002 2.07142 R18 2.06743 0.00000 -0.00004 0.00003 -0.00001 2.06742 R19 2.93908 0.00000 0.00003 -0.00003 -0.00001 2.93907 R20 2.07144 -0.00001 0.00001 -0.00003 -0.00002 2.07142 R21 2.06743 0.00000 -0.00004 0.00003 -0.00001 2.06742 R22 2.26324 -0.00006 0.00003 -0.00005 -0.00002 2.26322 R23 2.63223 0.00003 -0.00007 0.00008 0.00001 2.63224 R24 2.26324 -0.00007 0.00003 -0.00005 -0.00002 2.26322 R25 2.63223 0.00003 -0.00007 0.00008 0.00000 2.63224 A1 1.99794 0.00001 -0.00004 0.00006 0.00002 1.99796 A2 2.11958 -0.00001 0.00010 -0.00009 0.00001 2.11959 A3 2.16555 0.00001 -0.00006 0.00003 -0.00003 2.16553 A4 1.85846 -0.00001 0.00019 -0.00019 0.00001 1.85846 A5 1.97442 0.00000 -0.00001 0.00005 0.00004 1.97446 A6 1.87897 0.00000 0.00000 0.00005 0.00005 1.87902 A7 1.91437 0.00000 -0.00003 -0.00002 -0.00006 1.91431 A8 1.89942 0.00000 -0.00008 0.00003 -0.00005 1.89936 A9 1.93531 0.00000 -0.00006 0.00007 0.00001 1.93532 A10 1.85855 0.00000 0.00012 -0.00022 -0.00010 1.85845 A11 1.97444 0.00000 -0.00002 0.00004 0.00002 1.97446 A12 1.87898 0.00000 -0.00002 0.00005 0.00003 1.87901 A13 1.91437 0.00000 -0.00003 -0.00002 -0.00006 1.91431 A14 1.89931 0.00000 0.00001 0.00006 0.00007 1.89938 A15 1.93529 0.00000 -0.00005 0.00008 0.00003 1.93532 A16 1.99796 0.00000 -0.00006 0.00005 -0.00001 1.99795 A17 2.16554 0.00001 -0.00005 0.00004 -0.00002 2.16553 A18 2.11957 -0.00001 0.00011 -0.00009 0.00003 2.11959 A19 1.90283 -0.00001 0.00009 -0.00016 -0.00007 1.90276 A20 1.91500 0.00001 0.00000 -0.00001 -0.00001 1.91499 A21 1.97560 -0.00002 -0.00005 -0.00017 -0.00021 1.97539 A22 1.96749 -0.00001 -0.00001 0.00008 0.00007 1.96755 A23 1.87923 0.00003 -0.00002 0.00025 0.00023 1.87946 A24 1.82387 0.00000 -0.00002 0.00002 0.00000 1.82387 A25 1.91501 -0.00002 0.00000 -0.00002 -0.00002 1.91499 A26 1.90287 0.00000 0.00006 -0.00018 -0.00012 1.90275 A27 1.97538 0.00002 0.00013 -0.00010 0.00003 1.97541 A28 1.96746 0.00001 0.00000 0.00009 0.00009 1.96755 A29 1.82385 0.00000 0.00000 0.00003 0.00002 1.82388 A30 1.87943 -0.00001 -0.00019 0.00019 0.00000 1.87943 A31 1.91776 0.00000 0.00002 0.00002 0.00003 1.91779 A32 1.89735 0.00000 -0.00006 0.00004 -0.00002 1.89733 A33 1.91129 0.00001 -0.00005 0.00006 0.00002 1.91130 A34 1.85973 0.00000 0.00005 -0.00010 -0.00005 1.85968 A35 1.94234 0.00000 0.00003 -0.00002 0.00001 1.94235 A36 1.93439 0.00000 0.00001 0.00000 0.00001 1.93440 A37 1.91131 0.00000 -0.00006 0.00006 -0.00001 1.91130 A38 1.91778 0.00000 -0.00001 0.00002 0.00001 1.91779 A39 1.89733 0.00000 -0.00003 0.00004 0.00000 1.89733 A40 1.94235 0.00000 0.00002 -0.00002 -0.00001 1.94234 A41 1.93436 0.00000 0.00003 0.00001 0.00004 1.93440 A42 1.85972 0.00000 0.00006 -0.00010 -0.00004 1.85968 A43 2.24896 -0.00001 0.00001 0.00000 0.00001 2.24898 A44 1.91645 0.00002 0.00005 -0.00005 0.00000 1.91645 A45 2.11771 0.00000 -0.00005 0.00006 0.00001 2.11772 A46 2.24897 -0.00001 0.00001 -0.00001 0.00000 2.24898 A47 1.91646 0.00002 0.00003 -0.00006 -0.00002 1.91644 A48 2.11772 0.00000 -0.00006 0.00006 0.00000 2.11772 A49 1.94413 -0.00003 -0.00006 0.00006 0.00000 1.94413 D1 -1.02230 -0.00001 0.00002 -0.00014 -0.00012 -1.02242 D2 -3.12634 0.00000 -0.00006 -0.00002 -0.00008 -3.12642 D3 1.01234 -0.00001 0.00002 -0.00018 -0.00015 1.01219 D4 2.13479 0.00000 0.00008 -0.00014 -0.00006 2.13473 D5 0.03074 0.00000 0.00000 -0.00002 -0.00002 0.03072 D6 -2.11376 0.00000 0.00008 -0.00017 -0.00009 -2.11385 D7 -0.00018 0.00001 0.00015 0.00005 0.00020 0.00002 D8 -3.12559 0.00001 0.00002 -0.00001 0.00002 -3.12558 D9 3.12546 0.00000 0.00009 0.00005 0.00014 3.12559 D10 0.00004 0.00000 -0.00003 -0.00001 -0.00005 0.00000 D11 -1.19189 0.00001 -0.00029 0.00000 -0.00029 -1.19219 D12 0.97058 0.00000 -0.00025 -0.00002 -0.00026 0.97032 D13 3.00028 -0.00001 -0.00030 -0.00010 -0.00040 2.99988 D14 0.95035 0.00001 -0.00020 -0.00007 -0.00027 0.95008 D15 3.11283 0.00000 -0.00016 -0.00008 -0.00024 3.11259 D16 -1.14066 -0.00001 -0.00021 -0.00017 -0.00038 -1.14104 D17 3.07036 0.00001 -0.00035 0.00002 -0.00033 3.07004 D18 -1.05035 0.00000 -0.00030 0.00001 -0.00030 -1.05065 D19 0.97935 -0.00001 -0.00036 -0.00008 -0.00043 0.97892 D20 -0.95930 0.00001 -0.00015 0.00010 -0.00004 -0.95935 D21 -3.09782 0.00000 -0.00012 0.00009 -0.00004 -3.09786 D22 1.15636 0.00001 -0.00017 0.00017 0.00000 1.15637 D23 1.04837 0.00000 0.00004 -0.00007 -0.00004 1.04833 D24 -1.09015 0.00000 0.00006 -0.00009 -0.00003 -1.09018 D25 -3.11915 0.00000 0.00001 0.00000 0.00001 -3.11914 D26 -3.12764 0.00000 -0.00010 -0.00004 -0.00013 -3.12777 D27 1.01703 0.00000 -0.00008 -0.00005 -0.00013 1.01690 D28 -1.01197 0.00000 -0.00012 0.00003 -0.00009 -1.01206 D29 1.02243 0.00000 -0.00014 0.00011 -0.00003 1.02240 D30 -2.13487 0.00000 -0.00002 0.00017 0.00015 -2.13472 D31 3.12655 0.00000 -0.00011 -0.00004 -0.00015 3.12640 D32 -0.03075 0.00000 0.00001 0.00002 0.00003 -0.03072 D33 -1.01214 0.00000 -0.00020 0.00012 -0.00007 -1.01221 D34 2.11375 0.00000 -0.00008 0.00018 0.00010 2.11385 D35 -0.97005 0.00000 -0.00017 -0.00016 -0.00032 -0.97037 D36 1.19243 0.00000 -0.00013 -0.00017 -0.00030 1.19213 D37 -2.99960 0.00000 -0.00024 -0.00012 -0.00036 -2.99996 D38 -3.11238 0.00000 -0.00020 -0.00006 -0.00026 -3.11263 D39 -0.94990 0.00000 -0.00016 -0.00008 -0.00024 -0.95013 D40 1.14126 0.00000 -0.00027 -0.00002 -0.00029 1.14097 D41 1.05089 0.00000 -0.00012 -0.00018 -0.00030 1.05059 D42 -3.06982 0.00000 -0.00009 -0.00019 -0.00028 -3.07010 D43 -0.97866 0.00000 -0.00020 -0.00014 -0.00034 -0.97900 D44 3.09793 0.00000 0.00008 -0.00015 -0.00007 3.09786 D45 -1.15624 0.00000 0.00011 -0.00024 -0.00012 -1.15637 D46 0.95946 0.00000 0.00006 -0.00017 -0.00012 0.95934 D47 1.09020 0.00000 -0.00006 0.00005 -0.00001 1.09019 D48 3.11921 0.00000 -0.00002 -0.00004 -0.00006 3.11915 D49 -1.04827 -0.00001 -0.00008 0.00002 -0.00005 -1.04833 D50 -1.01690 0.00000 0.00001 -0.00001 0.00000 -1.01690 D51 1.01211 0.00000 0.00004 -0.00010 -0.00006 1.01206 D52 3.12781 0.00000 -0.00001 -0.00003 -0.00005 3.12777 D53 -0.00038 0.00000 0.00029 0.00012 0.00041 0.00004 D54 -2.12463 0.00000 0.00022 0.00030 0.00052 -2.12411 D55 2.12270 0.00001 0.00045 0.00001 0.00045 2.12315 D56 2.12383 -0.00001 0.00040 -0.00004 0.00036 2.12419 D57 -0.00042 -0.00001 0.00032 0.00014 0.00047 0.00004 D58 -2.03628 0.00001 0.00056 -0.00015 0.00040 -2.03588 D59 -2.12371 0.00001 0.00036 0.00031 0.00067 -2.12304 D60 2.03522 0.00002 0.00028 0.00049 0.00077 2.03599 D61 -0.00064 0.00003 0.00051 0.00020 0.00071 0.00007 D62 1.05002 0.00003 0.00058 0.00097 0.00155 1.05157 D63 -2.07980 -0.00003 -0.00060 0.00040 -0.00020 -2.08000 D64 -1.05445 0.00004 0.00051 0.00111 0.00161 -1.05283 D65 2.09892 -0.00002 -0.00068 0.00054 -0.00014 2.09878 D66 3.13291 0.00003 0.00054 0.00088 0.00142 3.13433 D67 0.00309 -0.00003 -0.00064 0.00031 -0.00033 0.00276 D68 -1.05203 0.00002 0.00112 -0.00039 0.00073 -1.05130 D69 2.08078 -0.00004 -0.00017 -0.00072 -0.00089 2.07990 D70 -3.13480 0.00003 0.00105 -0.00033 0.00072 -3.13409 D71 -0.00199 -0.00003 -0.00024 -0.00066 -0.00090 -0.00289 D72 1.05249 0.00003 0.00115 -0.00055 0.00060 1.05309 D73 -2.09788 -0.00003 -0.00014 -0.00087 -0.00101 -2.09889 D74 -0.00014 0.00000 0.00009 0.00006 0.00015 0.00001 D75 2.12367 0.00000 0.00005 0.00010 0.00015 2.12382 D76 -2.09328 0.00000 0.00015 -0.00003 0.00012 -2.09315 D77 -2.12390 0.00000 0.00008 0.00001 0.00009 -2.12382 D78 -0.00009 0.00000 0.00004 0.00005 0.00009 0.00000 D79 2.06615 0.00000 0.00014 -0.00008 0.00006 2.06621 D80 2.09302 0.00000 -0.00001 0.00015 0.00014 2.09316 D81 -2.06636 0.00000 -0.00005 0.00019 0.00014 -2.06621 D82 -0.00012 0.00000 0.00005 0.00006 0.00011 0.00000 D83 -0.00458 0.00001 0.00052 -0.00077 -0.00024 -0.00482 D84 -3.13544 -0.00005 -0.00056 -0.00128 -0.00184 -3.13728 D85 0.00414 0.00001 -0.00017 0.00091 0.00073 0.00487 D86 3.13773 -0.00004 -0.00135 0.00061 -0.00074 3.13699 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001296 0.001800 YES RMS Displacement 0.000242 0.001200 YES Predicted change in Energy=-3.350290D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5149 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3389 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0866 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5623 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0927 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5553 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5149 -DE/DX = 0.0 ! ! R8 R(3,9) 1.5623 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0927 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5553 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0866 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0944 -DE/DX = 0.0 ! ! R13 R(7,9) 1.5397 -DE/DX = 0.0 ! ! R14 R(7,19) 1.5208 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0944 -DE/DX = 0.0 ! ! R16 R(9,21) 1.5208 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0962 -DE/DX = 0.0 ! ! R18 R(13,15) 1.094 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5553 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0962 -DE/DX = 0.0 ! ! R21 R(16,18) 1.094 -DE/DX = 0.0 ! ! R22 R(19,20) 1.1977 -DE/DX = -0.0001 ! ! R23 R(19,23) 1.3929 -DE/DX = 0.0 ! ! R24 R(21,22) 1.1977 -DE/DX = -0.0001 ! ! R25 R(21,23) 1.3929 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.4735 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.4429 -DE/DX = 0.0 ! ! A3 A(4,1,5) 124.0771 -DE/DX = 0.0 ! ! A4 A(1,2,7) 106.4818 -DE/DX = 0.0 ! ! A5 A(1,2,12) 113.1258 -DE/DX = 0.0 ! ! A6 A(1,2,16) 107.657 -DE/DX = 0.0 ! ! A7 A(7,2,12) 109.6851 -DE/DX = 0.0 ! ! A8 A(7,2,16) 108.8285 -DE/DX = 0.0 ! ! A9 A(12,2,16) 110.8849 -DE/DX = 0.0 ! ! A10 A(4,3,9) 106.4871 -DE/DX = 0.0 ! ! A11 A(4,3,11) 113.127 -DE/DX = 0.0 ! ! A12 A(4,3,13) 107.6575 -DE/DX = 0.0 ! ! A13 A(9,3,11) 109.6851 -DE/DX = 0.0 ! ! A14 A(9,3,13) 108.8226 -DE/DX = 0.0 ! ! A15 A(11,3,13) 110.8839 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.4747 -DE/DX = 0.0 ! ! A17 A(1,4,6) 124.0765 -DE/DX = 0.0 ! ! A18 A(3,4,6) 121.4422 -DE/DX = 0.0 ! ! A19 A(2,7,8) 109.0241 -DE/DX = 0.0 ! ! A20 A(2,7,9) 109.7212 -DE/DX = 0.0 ! ! A21 A(2,7,19) 113.1934 -DE/DX = 0.0 ! ! A22 A(8,7,9) 112.7286 -DE/DX = 0.0 ! ! A23 A(8,7,19) 107.6718 -DE/DX = 0.0 ! ! A24 A(9,7,19) 104.5003 -DE/DX = 0.0 ! ! A25 A(3,9,7) 109.7218 -DE/DX = 0.0 ! ! A26 A(3,9,10) 109.0266 -DE/DX = 0.0 ! ! A27 A(3,9,21) 113.181 -DE/DX = 0.0 ! ! A28 A(7,9,10) 112.7274 -DE/DX = 0.0 ! ! A29 A(7,9,21) 104.4991 -DE/DX = 0.0 ! ! A30 A(10,9,21) 107.6832 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.8794 -DE/DX = 0.0 ! ! A32 A(3,13,15) 108.71 -DE/DX = 0.0 ! ! A33 A(3,13,16) 109.5087 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.5545 -DE/DX = 0.0 ! ! A35 A(14,13,16) 111.2878 -DE/DX = 0.0 ! ! A36 A(15,13,16) 110.8323 -DE/DX = 0.0 ! ! A37 A(2,16,13) 109.5099 -DE/DX = 0.0 ! ! A38 A(2,16,17) 109.8805 -DE/DX = 0.0 ! ! A39 A(2,16,18) 108.709 -DE/DX = 0.0 ! ! A40 A(13,16,17) 111.2885 -DE/DX = 0.0 ! ! A41 A(13,16,18) 110.8308 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.5539 -DE/DX = 0.0 ! ! A43 A(7,19,20) 128.8561 -DE/DX = 0.0 ! ! A44 A(7,19,23) 109.8045 -DE/DX = 0.0 ! ! A45 A(20,19,23) 121.3359 -DE/DX = 0.0 ! ! A46 A(9,21,22) 128.8566 -DE/DX = 0.0 ! ! A47 A(9,21,23) 109.8053 -DE/DX = 0.0 ! ! A48 A(22,21,23) 121.3362 -DE/DX = 0.0 ! ! A49 A(19,23,21) 111.3902 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -58.5732 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -179.1262 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 58.0029 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 122.3144 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 1.7615 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -121.1095 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0103 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -179.0833 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 179.0755 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0024 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -68.2905 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 55.6101 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) 171.9033 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) 54.4513 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.3518 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) -65.355 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 175.9188 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -60.1807 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) 56.1125 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -54.9641 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -177.4922 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 66.2548 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 60.067 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -62.461 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -178.7141 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) -179.2007 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 58.2713 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -57.9818 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 58.5809 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -122.319 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 179.1381 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) -1.7618 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -57.9912 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 121.1089 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -55.5797 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 68.3214 -DE/DX = 0.0 ! ! D37 D(4,3,9,21) -171.8642 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -178.3261 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) -54.425 -DE/DX = 0.0 ! ! D40 D(11,3,9,21) 65.3894 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 60.2114 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -175.8875 -DE/DX = 0.0 ! ! D43 D(13,3,9,21) -56.0731 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 177.4985 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -66.2477 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 54.9729 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 62.4639 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 178.7177 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -60.0617 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -58.2639 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 57.9899 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) 179.2105 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) -0.0215 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) -121.7323 -DE/DX = 0.0 ! ! D55 D(2,7,9,21) 121.6216 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) 121.6866 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) -0.0243 -DE/DX = 0.0 ! ! D58 D(8,7,9,21) -116.6704 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) -121.6796 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) 116.6095 -DE/DX = 0.0 ! ! D61 D(19,7,9,21) -0.0366 -DE/DX = 0.0 ! ! D62 D(2,7,19,20) 60.1617 -DE/DX = 0.0 ! ! D63 D(2,7,19,23) -119.1639 -DE/DX = 0.0 ! ! D64 D(8,7,19,20) -60.4153 -DE/DX = 0.0 ! ! D65 D(8,7,19,23) 120.259 -DE/DX = 0.0 ! ! D66 D(9,7,19,20) 179.5026 -DE/DX = 0.0 ! ! D67 D(9,7,19,23) 0.1769 -DE/DX = 0.0 ! ! D68 D(3,9,21,22) -60.277 -DE/DX = 0.0 ! ! D69 D(3,9,21,23) 119.2201 -DE/DX = 0.0 ! ! D70 D(7,9,21,22) -179.6111 -DE/DX = 0.0 ! ! D71 D(7,9,21,23) -0.1139 -DE/DX = 0.0 ! ! D72 D(10,9,21,22) 60.3033 -DE/DX = 0.0 ! ! D73 D(10,9,21,23) -120.1995 -DE/DX = 0.0 ! ! D74 D(3,13,16,2) -0.008 -DE/DX = 0.0 ! ! D75 D(3,13,16,17) 121.6772 -DE/DX = 0.0 ! ! D76 D(3,13,16,18) -119.9359 -DE/DX = 0.0 ! ! D77 D(14,13,16,2) -121.6906 -DE/DX = 0.0 ! ! D78 D(14,13,16,17) -0.0054 -DE/DX = 0.0 ! ! D79 D(14,13,16,18) 118.3815 -DE/DX = 0.0 ! ! D80 D(15,13,16,2) 119.9212 -DE/DX = 0.0 ! ! D81 D(15,13,16,17) -118.3935 -DE/DX = 0.0 ! ! D82 D(15,13,16,18) -0.0066 -DE/DX = 0.0 ! ! D83 D(7,19,23,21) -0.2624 -DE/DX = 0.0 ! ! D84 D(20,19,23,21) -179.6476 -DE/DX = 0.0 ! ! D85 D(9,21,23,19) 0.2372 -DE/DX = 0.0 ! ! D86 D(22,21,23,19) 179.7788 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.346798 -0.669699 -0.663711 2 6 0 -1.121348 -1.297041 -0.031559 3 6 0 -1.121626 1.297078 -0.032000 4 6 0 -2.346881 0.669230 -0.664050 5 1 0 -3.153117 -1.278665 -1.063268 6 1 0 -3.153298 1.277884 -1.063885 7 6 0 0.110747 -0.769835 -0.834613 8 1 0 0.086299 -1.192673 -1.843762 9 6 0 0.110752 0.769870 -0.834596 10 1 0 0.086735 1.192712 -1.843758 11 1 0 -1.137561 2.389380 -0.057472 12 1 0 -1.137053 -2.389356 -0.056661 13 6 0 -1.027039 0.777937 1.431059 14 1 0 -0.125193 1.176146 1.910293 15 1 0 -1.878541 1.166947 1.997214 16 6 0 -1.026749 -0.777356 1.431312 17 1 0 -0.124713 -1.175085 1.910590 18 1 0 -1.878049 -1.166473 1.997698 19 6 0 1.442452 -1.150628 -0.206654 20 8 0 1.885742 -2.241664 0.011320 21 6 0 1.442067 1.150608 -0.205774 22 8 0 1.886006 2.241634 0.010923 23 8 0 2.150785 -0.000022 0.131845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514893 0.000000 3 C 2.401731 2.594119 0.000000 4 C 1.338929 2.401707 1.514902 0.000000 5 H 1.086571 2.278782 3.438738 2.145621 0.000000 6 H 2.145614 3.438714 2.278781 1.086570 2.556549 7 C 2.465514 1.562338 2.536742 2.853057 3.311193 8 H 2.754266 2.180225 3.307631 3.283103 3.333224 9 C 2.853264 2.536742 1.562327 2.465598 3.860263 10 H 3.283774 3.307930 2.180252 2.754675 4.148917 11 H 3.344808 3.686548 1.092716 2.188448 4.304491 12 H 2.188427 1.092716 3.686548 3.344780 2.512252 13 C 2.868009 2.540410 1.555312 2.478564 3.869301 14 H 3.868871 3.298449 2.186322 3.438037 4.902702 15 H 3.266964 3.280321 2.169692 2.747616 4.119723 16 C 2.478556 1.555319 2.540385 2.868083 3.315974 17 H 3.438037 2.186344 3.298345 3.868889 4.245679 18 H 2.747655 2.169685 3.280385 3.267187 3.317816 19 C 3.846896 2.573940 3.549122 4.228492 4.676477 20 O 4.565209 3.152259 4.644225 5.181170 5.241393 21 C 4.228324 3.548582 2.573747 3.846799 5.268053 22 O 5.181469 4.644158 3.152758 4.565673 6.240125 23 O 4.616235 3.523608 3.523917 4.616313 5.585213 6 7 8 9 10 6 H 0.000000 7 C 3.860013 0.000000 8 H 4.148114 1.094427 0.000000 9 C 3.311295 1.539705 2.206941 0.000000 10 H 3.333657 2.206930 2.385385 1.094432 0.000000 11 H 2.512266 3.484661 4.185662 2.187469 2.474214 12 H 4.304462 2.187479 2.474342 3.484668 4.185999 13 C 3.315972 2.970425 3.980864 2.535316 3.483814 14 H 4.245645 3.372984 4.443980 2.784806 3.760065 15 H 3.317776 3.965809 4.917469 3.483405 4.314632 16 C 3.869396 2.535424 3.483888 2.970211 3.980842 17 H 4.902742 2.784926 3.760318 3.372586 4.443681 18 H 4.120003 3.483478 4.314645 3.965683 4.917613 19 C 5.268153 1.520782 2.126274 2.419927 3.163751 20 O 6.239807 2.456113 2.789212 3.596595 4.297985 21 C 4.676530 2.419908 3.164186 1.520781 2.126426 22 O 5.242004 3.596585 4.298054 2.456118 2.788809 23 O 5.585347 2.385039 3.096375 2.385052 3.096114 11 12 13 14 15 11 H 0.000000 12 H 4.778736 0.000000 13 C 2.196518 3.501022 0.000000 14 H 2.523673 4.195899 1.096157 0.000000 15 H 2.503024 4.173188 1.094037 1.755525 0.000000 16 C 3.500996 2.196538 1.555292 2.204176 2.196840 17 H 4.195777 2.523759 2.204186 2.351231 2.927206 18 H 4.173264 2.502980 2.196822 2.927115 2.333420 19 C 4.382965 2.865448 3.535513 3.514663 4.610552 20 O 5.530973 3.027164 4.429214 4.396747 5.452727 21 C 2.865490 4.382401 2.985731 2.633382 3.984955 22 O 3.027948 5.530780 3.555985 2.964422 4.390003 23 O 4.069190 4.068701 3.520191 3.118706 4.590958 16 17 18 19 20 16 C 0.000000 17 H 1.096159 0.000000 18 H 1.094037 1.755520 0.000000 19 C 2.986507 2.634260 3.985618 0.000000 20 O 3.555725 2.964244 4.389517 1.197655 0.000000 21 C 3.534423 3.513210 4.609482 2.301236 3.428043 22 O 4.428990 4.396100 5.452576 3.428050 4.483298 23 O 3.519884 3.118108 4.590590 1.392914 2.260471 21 22 23 21 C 0.000000 22 O 1.197655 0.000000 23 O 1.392917 2.260477 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 2.335485 0.669729 -0.684698 2 6 0 1.117345 1.297064 -0.038566 3 6 0 1.117637 -1.297055 -0.039005 4 6 0 2.335574 -0.669200 -0.685036 5 1 0 3.137175 1.278700 -1.093458 6 1 0 3.137367 -1.277848 -1.094072 7 6 0 -0.123855 0.769847 -0.827466 8 1 0 -0.110960 1.192684 -1.836829 9 6 0 -0.123849 -0.769858 -0.827446 10 1 0 -0.111380 -1.192701 -1.836816 11 1 0 1.133287 -2.389357 -0.064656 12 1 0 1.132754 2.389379 -0.063847 13 6 0 1.039795 -0.777912 1.425040 14 1 0 0.143496 -1.176127 1.914564 15 1 0 1.897724 -1.166916 1.981414 16 6 0 1.039497 0.777380 1.425294 17 1 0 0.143002 1.175104 1.914862 18 1 0 1.897221 1.166504 1.981900 19 6 0 -1.448290 1.150632 -0.184309 20 8 0 -1.889063 2.241665 0.038722 21 6 0 -1.447878 -1.150604 -0.183429 22 8 0 -1.889300 -2.241633 0.038335 23 8 0 -2.152694 0.000022 0.162276 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2702953 0.9073613 0.6735552 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.22045 -19.16120 -19.16120 -10.33626 -10.33624 Alpha occ. eigenvalues -- -10.22815 -10.22794 -10.21947 -10.21944 -10.20130 Alpha occ. eigenvalues -- -10.20079 -10.20061 -10.20045 -1.13839 -1.07384 Alpha occ. eigenvalues -- -1.03467 -0.89386 -0.79623 -0.78103 -0.75888 Alpha occ. eigenvalues -- -0.68889 -0.63768 -0.63504 -0.60872 -0.56760 Alpha occ. eigenvalues -- -0.54157 -0.51264 -0.51214 -0.48320 -0.46839 Alpha occ. eigenvalues -- -0.46037 -0.43989 -0.43847 -0.42617 -0.42171 Alpha occ. eigenvalues -- -0.40777 -0.40619 -0.40229 -0.37925 -0.37770 Alpha occ. eigenvalues -- -0.33378 -0.33009 -0.32985 -0.32217 -0.30395 Alpha occ. eigenvalues -- -0.27702 -0.26433 Alpha virt. eigenvalues -- -0.03117 -0.00781 0.00139 0.06851 0.09687 Alpha virt. eigenvalues -- 0.10859 0.12219 0.12632 0.14254 0.14454 Alpha virt. eigenvalues -- 0.15696 0.16544 0.17184 0.17864 0.18640 Alpha virt. eigenvalues -- 0.18914 0.20842 0.21274 0.22503 0.24731 Alpha virt. eigenvalues -- 0.25031 0.27229 0.33493 0.33959 0.34177 Alpha virt. eigenvalues -- 0.36549 0.39369 0.41765 0.45279 0.47233 Alpha virt. eigenvalues -- 0.49938 0.52031 0.53934 0.55503 0.57756 Alpha virt. eigenvalues -- 0.58033 0.59495 0.59962 0.61233 0.62185 Alpha virt. eigenvalues -- 0.62475 0.62548 0.63938 0.66102 0.67598 Alpha virt. eigenvalues -- 0.70109 0.70115 0.70217 0.74757 0.75652 Alpha virt. eigenvalues -- 0.77333 0.79174 0.80719 0.81534 0.82991 Alpha virt. eigenvalues -- 0.83154 0.83516 0.84013 0.85494 0.85845 Alpha virt. eigenvalues -- 0.85968 0.87640 0.89149 0.90612 0.94621 Alpha virt. eigenvalues -- 0.94730 0.97306 0.98021 1.00592 1.01368 Alpha virt. eigenvalues -- 1.02124 1.06465 1.07395 1.07648 1.11039 Alpha virt. eigenvalues -- 1.12720 1.17549 1.19635 1.22350 1.24052 Alpha virt. eigenvalues -- 1.28436 1.33088 1.36373 1.39455 1.39569 Alpha virt. eigenvalues -- 1.45517 1.48299 1.52907 1.56840 1.60443 Alpha virt. eigenvalues -- 1.60816 1.62708 1.66302 1.67769 1.68147 Alpha virt. eigenvalues -- 1.70421 1.71802 1.72576 1.72917 1.76188 Alpha virt. eigenvalues -- 1.76444 1.77685 1.78932 1.80588 1.84452 Alpha virt. eigenvalues -- 1.85312 1.86650 1.88108 1.89116 1.89882 Alpha virt. eigenvalues -- 1.95070 1.97351 1.98920 1.99856 2.00293 Alpha virt. eigenvalues -- 2.02216 2.04293 2.05549 2.05656 2.11064 Alpha virt. eigenvalues -- 2.14020 2.16955 2.20940 2.22366 2.24391 Alpha virt. eigenvalues -- 2.26605 2.31770 2.33410 2.34511 2.38656 Alpha virt. eigenvalues -- 2.41848 2.44116 2.44563 2.45640 2.49767 Alpha virt. eigenvalues -- 2.53173 2.58684 2.60772 2.61391 2.64845 Alpha virt. eigenvalues -- 2.65887 2.69560 2.71373 2.73220 2.73635 Alpha virt. eigenvalues -- 2.74198 2.80634 2.81068 2.84857 2.88763 Alpha virt. eigenvalues -- 2.95470 2.98656 3.00494 3.13791 3.22297 Alpha virt. eigenvalues -- 4.04332 4.11536 4.12408 4.23888 4.25431 Alpha virt. eigenvalues -- 4.34736 4.41117 4.43047 4.52480 4.59053 Alpha virt. eigenvalues -- 4.63927 4.87437 4.97903 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.941997 0.382182 -0.045188 0.663003 0.369384 -0.045123 2 C 0.382182 4.932271 -0.002627 -0.045191 -0.045118 0.005426 3 C -0.045188 -0.002627 4.932286 0.382195 0.005425 -0.045116 4 C 0.663003 -0.045191 0.382195 4.941962 -0.045121 0.369382 5 H 0.369384 -0.045118 0.005425 -0.045121 0.579944 -0.006438 6 H -0.045123 0.005426 -0.045116 0.369382 -0.006438 0.579950 7 C -0.038514 0.342026 -0.036465 -0.027337 0.003103 0.000050 8 H -0.003668 -0.024725 0.002395 0.000372 0.000684 -0.000010 9 C -0.027333 -0.036473 0.341958 -0.038497 0.000050 0.003104 10 H 0.000373 0.002400 -0.024711 -0.003664 -0.000009 0.000682 11 H 0.006238 -0.000120 0.371799 -0.032809 -0.000122 -0.005360 12 H -0.032809 0.371793 -0.000119 0.006238 -0.005361 -0.000122 13 C -0.031619 -0.039966 0.373585 -0.036252 -0.000171 0.003507 14 H 0.000993 0.001196 -0.031851 0.004614 0.000018 -0.000169 15 H 0.001937 0.001431 -0.030657 -0.003985 -0.000011 0.000543 16 C -0.036250 0.373549 -0.039977 -0.031623 0.003508 -0.000171 17 H 0.004614 -0.031842 0.001194 0.000993 -0.000169 0.000018 18 H -0.003987 -0.030654 0.001432 0.001936 0.000543 -0.000011 19 C 0.003906 -0.024672 0.000236 0.000899 -0.000113 0.000012 20 O 0.000079 0.002073 -0.000012 -0.000007 0.000001 0.000000 21 C 0.000898 0.000221 -0.024670 0.003901 0.000012 -0.000113 22 O -0.000007 -0.000012 0.002075 0.000078 0.000000 0.000001 23 O -0.000119 0.000158 0.000174 -0.000119 0.000000 0.000000 7 8 9 10 11 12 1 C -0.038514 -0.003668 -0.027333 0.000373 0.006238 -0.032809 2 C 0.342026 -0.024725 -0.036473 0.002400 -0.000120 0.371793 3 C -0.036465 0.002395 0.341958 -0.024711 0.371799 -0.000119 4 C -0.027337 0.000372 -0.038497 -0.003664 -0.032809 0.006238 5 H 0.003103 0.000684 0.000050 -0.000009 -0.000122 -0.005361 6 H 0.000050 -0.000010 0.003104 0.000682 -0.005360 -0.000122 7 C 5.427724 0.356940 0.242129 -0.028819 0.005694 -0.040441 8 H 0.356940 0.539942 -0.028803 -0.006651 -0.000129 -0.003490 9 C 0.242129 -0.028803 5.427615 0.357010 -0.040444 0.005692 10 H -0.028819 -0.006651 0.357010 0.539868 -0.003496 -0.000129 11 H 0.005694 -0.000129 -0.040444 -0.003496 0.582268 -0.000001 12 H -0.040441 -0.003490 0.005692 -0.000129 -0.000001 0.582247 13 C -0.022901 0.000050 -0.039354 0.004893 -0.037230 0.005094 14 H 0.001810 -0.000015 -0.010564 0.000081 -0.001352 -0.000129 15 H 0.000128 0.000012 0.005469 -0.000150 -0.002650 -0.000138 16 C -0.039347 0.004894 -0.022900 0.000050 0.005096 -0.037221 17 H -0.010557 0.000081 0.001811 -0.000015 -0.000129 -0.001352 18 H 0.005468 -0.000150 0.000128 0.000012 -0.000138 -0.002651 19 C 0.281856 -0.028603 -0.039997 0.003702 -0.000080 -0.002352 20 O -0.075066 -0.000873 0.003332 -0.000037 0.000001 0.003691 21 C -0.040012 0.003708 0.281884 -0.028614 -0.002349 -0.000080 22 O 0.003332 -0.000036 -0.075031 -0.000886 0.003685 0.000001 23 O -0.091143 0.001874 -0.091177 0.001870 0.000087 0.000087 13 14 15 16 17 18 1 C -0.031619 0.000993 0.001937 -0.036250 0.004614 -0.003987 2 C -0.039966 0.001196 0.001431 0.373549 -0.031842 -0.030654 3 C 0.373585 -0.031851 -0.030657 -0.039977 0.001194 0.001432 4 C -0.036252 0.004614 -0.003985 -0.031623 0.000993 0.001936 5 H -0.000171 0.000018 -0.000011 0.003508 -0.000169 0.000543 6 H 0.003507 -0.000169 0.000543 -0.000171 0.000018 -0.000011 7 C -0.022901 0.001810 0.000128 -0.039347 -0.010557 0.005468 8 H 0.000050 -0.000015 0.000012 0.004894 0.000081 -0.000150 9 C -0.039354 -0.010564 0.005469 -0.022900 0.001811 0.000128 10 H 0.004893 0.000081 -0.000150 0.000050 -0.000015 0.000012 11 H -0.037230 -0.001352 -0.002650 0.005096 -0.000129 -0.000138 12 H 0.005094 -0.000129 -0.000138 -0.037221 -0.001352 -0.002651 13 C 5.102647 0.364676 0.371883 0.344821 -0.032674 -0.029379 14 H 0.364676 0.566170 -0.032933 -0.032678 -0.007225 0.003835 15 H 0.371883 -0.032933 0.569860 -0.029376 0.003835 -0.010145 16 C 0.344821 -0.032678 -0.029376 5.102620 0.364683 0.371890 17 H -0.032674 -0.007225 0.003835 0.364683 0.566148 -0.032936 18 H -0.029379 0.003835 -0.010145 0.371890 -0.032936 0.569862 19 C 0.001736 -0.000543 -0.000042 -0.006726 0.009792 0.000107 20 O 0.000036 -0.000002 -0.000001 -0.002612 0.001696 -0.000007 21 C -0.006737 0.009813 0.000107 0.001742 -0.000545 -0.000042 22 O -0.002612 0.001692 -0.000007 0.000036 -0.000002 -0.000001 23 O 0.000993 -0.000535 0.000015 0.001004 -0.000533 0.000015 19 20 21 22 23 1 C 0.003906 0.000079 0.000898 -0.000007 -0.000119 2 C -0.024672 0.002073 0.000221 -0.000012 0.000158 3 C 0.000236 -0.000012 -0.024670 0.002075 0.000174 4 C 0.000899 -0.000007 0.003901 0.000078 -0.000119 5 H -0.000113 0.000001 0.000012 0.000000 0.000000 6 H 0.000012 0.000000 -0.000113 0.000001 0.000000 7 C 0.281856 -0.075066 -0.040012 0.003332 -0.091143 8 H -0.028603 -0.000873 0.003708 -0.000036 0.001874 9 C -0.039997 0.003332 0.281884 -0.075031 -0.091177 10 H 0.003702 -0.000037 -0.028614 -0.000886 0.001870 11 H -0.000080 0.000001 -0.002349 0.003685 0.000087 12 H -0.002352 0.003691 -0.000080 0.000001 0.000087 13 C 0.001736 0.000036 -0.006737 -0.002612 0.000993 14 H -0.000543 -0.000002 0.009813 0.001692 -0.000535 15 H -0.000042 -0.000001 0.000107 -0.000007 0.000015 16 C -0.006726 -0.002612 0.001742 0.000036 0.001004 17 H 0.009792 0.001696 -0.000545 -0.000002 -0.000533 18 H 0.000107 -0.000007 -0.000042 -0.000001 0.000015 19 C 4.385757 0.598761 -0.015414 -0.000011 0.208946 20 O 0.598761 7.969847 -0.000011 -0.000031 -0.064893 21 C -0.015414 -0.000011 4.385688 0.598762 0.208966 22 O -0.000011 -0.000031 0.598762 7.969870 -0.064896 23 O 0.208946 -0.064893 0.208966 -0.064896 8.336467 Mulliken charges: 1 1 C -0.110985 2 C -0.133327 3 C -0.133360 4 C -0.110969 5 H 0.139963 6 H 0.139959 7 C -0.219658 8 H 0.186200 9 C -0.219611 10 H 0.186241 11 H 0.151544 12 H 0.151553 13 C -0.295026 14 H 0.163099 15 H 0.154874 16 C -0.295011 17 H 0.163116 18 H 0.154874 19 C 0.622844 20 O -0.435965 21 C 0.622883 22 O -0.436000 23 O -0.447241 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028978 2 C 0.018226 3 C 0.018184 4 C 0.028990 7 C -0.033458 9 C -0.033370 13 C 0.022948 16 C 0.022980 19 C 0.622844 20 O -0.435965 21 C 0.622883 22 O -0.436000 23 O -0.447241 Electronic spatial extent (au): = 1834.0837 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.5526 Y= 0.0000 Z= -1.3867 Tot= 4.7591 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.1658 YY= -82.5545 ZZ= -70.1439 XY= -0.0013 XZ= 2.0158 YZ= -0.0024 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.2110 YY= -4.5997 ZZ= 7.8108 XY= -0.0013 XZ= 2.0158 YZ= -0.0024 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.1358 YYY= 0.0014 ZZZ= -0.2646 XYY= 25.4797 XXY= 0.0071 XXZ= -7.5360 XZZ= -8.7802 YZZ= -0.0015 YYZ= -3.3448 XYZ= 0.0067 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1201.9461 YYYY= -841.2133 ZZZZ= -365.7917 XXXY= -0.0127 XXXZ= -5.4108 YYYX= 0.0035 YYYZ= -0.0006 ZZZX= 5.7459 ZZZY= 0.0080 XXYY= -360.9411 XXZZ= -248.0717 YYZZ= -182.7270 XXYZ= -0.0084 YYXZ= -0.5612 ZZXY= -0.0010 N-N= 8.324220408506D+02 E-N=-3.092116955919D+03 KE= 6.072038414775D+02 1|1| IMPERIAL COLLEGE-CHWS-263|FOpt|RB3LYP|6-31G(d)|C10H10O3|LKB10|24- Oct-2013|0||# opt b3lyp/6-31g(d) geom=connectivity||Title Card Require d||0,1|C,-2.3467978211,-0.6696991237,-0.6637107258|C,-1.1213478639,-1. 2970412023,-0.0315592638|C,-1.1216264403,1.2970775003,-0.0319995626|C, -2.346880671,0.6692302157,-0.6640498744|H,-3.1531170857,-1.2786648407, -1.063268179|H,-3.1532977318,1.2778836119,-1.0638846052|C,0.1107465275 ,-0.7698349444,-0.8346134488|H,0.0862991622,-1.1926730991,-1.843761578 4|C,0.110752491,0.7698700059,-0.8345956929|H,0.0867354117,1.1927120033 ,-1.8437582097|H,-1.1375613723,2.3893798586,-0.057472226|H,-1.13705294 01,-2.3893561421,-0.0566607791|C,-1.027039037,0.7779367997,1.431059143 8|H,-0.1251934034,1.1761456063,1.9102933902|H,-1.8785413805,1.16694708 97,1.9972144351|C,-1.0267490294,-0.7773555247,1.4313124153|H,-0.124712 9619,-1.1750852795,1.9105899958|H,-1.8780491357,-1.1664727958,1.997698 3419|C,1.4424524519,-1.1506280286,-0.2066539108|O,1.8857418208,-2.2416 63504,0.0113198123|C,1.4420670343,1.1506077314,-0.2057740079|O,1.88600 59861,2.2416343979,0.0109227744|O,2.1507849886,-0.0000223361,0.1318447 557||Version=EM64W-G09RevD.01|State=1-A|HF=-612.7557852|RMSD=4.697e-00 9|RMSF=4.803e-005|Dipole=-1.7972607,0.0000061,-0.5250535|Quadrupole=-2 .420555,-3.4197982,5.8403532,-0.0009829,-1.4045332,0.0017963|PG=C01 [X (C10H10O3)]||@ LOVE IS BLIND, THAT'S WHY ALL THE WORLD LOVES A LOUVER. Job cpu time: 0 days 0 hours 9 minutes 51.0 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 24 15:52:32 2013.