Entering Link 1 = C:\G09W\l1.exe PID= 2576. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 06-Feb-2013 ****************************************** %chk=\\ic.ac.uk\homes\leb09\lab year 3\3rdyearcomplab\DIELSALDER_PRODUCT_exo_OPT .chk ----------------------------------- # opt b3lyp/6-31g 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=6,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------ opt products ------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.06123 0.83036 -0.79109 C -0.0289 -0.69631 -0.77359 C 2.33083 0.7826 -0.60643 H 2.98147 1.42043 -1.16743 C 1.05317 1.29023 0.11611 H 1.0606 2.35502 0.22133 C 1.08387 0.64531 1.53179 H 2.06203 0.87381 1.90041 H 0.3471 1.01871 2.21198 C 0.90248 -0.88593 1.39943 H 1.49062 -1.3678 2.15228 H -0.12104 -1.17706 1.51146 C 1.25269 -1.23899 -0.03935 H 1.33844 -2.29366 -0.19811 C 2.53542 -0.53187 -0.46255 H 3.47423 -1.02048 -0.61997 C 0.24924 1.18631 -2.2501 C -0.04636 -1.01929 -2.26897 O 0.60182 0.03349 -3.03996 O 0.14804 2.34828 -2.72249 O -0.54961 -2.05964 -2.76694 H -0.837 -1.11769 -0.21294 H -1.01882 1.23846 -0.54333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5271 estimate D2E/DX2 ! ! R2 R(1,5) 1.5088 estimate D2E/DX2 ! ! R3 R(1,17) 1.5336 estimate D2E/DX2 ! ! R4 R(1,23) 1.07 estimate D2E/DX2 ! ! R5 R(2,13) 1.5736 estimate D2E/DX2 ! ! R6 R(2,18) 1.53 estimate D2E/DX2 ! ! R7 R(2,22) 1.07 estimate D2E/DX2 ! ! R8 R(3,4) 1.07 estimate D2E/DX2 ! ! R9 R(3,5) 1.5531 estimate D2E/DX2 ! ! R10 R(3,15) 1.338 estimate D2E/DX2 ! ! R11 R(5,6) 1.07 estimate D2E/DX2 ! ! R12 R(5,7) 1.556 estimate D2E/DX2 ! ! R13 R(7,8) 1.07 estimate D2E/DX2 ! ! R14 R(7,9) 1.07 estimate D2E/DX2 ! ! R15 R(7,10) 1.5476 estimate D2E/DX2 ! ! R16 R(10,11) 1.07 estimate D2E/DX2 ! ! R17 R(10,12) 1.07 estimate D2E/DX2 ! ! R18 R(10,13) 1.5223 estimate D2E/DX2 ! ! R19 R(13,14) 1.07 estimate D2E/DX2 ! ! R20 R(13,15) 1.5246 estimate D2E/DX2 ! ! R21 R(15,16) 1.07 estimate D2E/DX2 ! ! R22 R(17,19) 1.4413 estimate D2E/DX2 ! ! R23 R(17,20) 1.2584 estimate D2E/DX2 ! ! R24 R(18,19) 1.457 estimate D2E/DX2 ! ! R25 R(18,21) 1.2584 estimate D2E/DX2 ! ! A1 A(2,1,5) 106.3902 estimate D2E/DX2 ! ! A2 A(2,1,17) 103.8075 estimate D2E/DX2 ! ! A3 A(2,1,23) 113.427 estimate D2E/DX2 ! ! A4 A(5,1,17) 110.596 estimate D2E/DX2 ! ! A5 A(5,1,23) 113.9248 estimate D2E/DX2 ! ! A6 A(17,1,23) 108.2375 estimate D2E/DX2 ! ! A7 A(1,2,13) 111.5531 estimate D2E/DX2 ! ! A8 A(1,2,18) 101.5134 estimate D2E/DX2 ! ! A9 A(1,2,22) 112.564 estimate D2E/DX2 ! ! A10 A(13,2,18) 113.1137 estimate D2E/DX2 ! ! A11 A(13,2,22) 103.5795 estimate D2E/DX2 ! ! A12 A(18,2,22) 114.8579 estimate D2E/DX2 ! ! A13 A(4,3,5) 123.32 estimate D2E/DX2 ! ! A14 A(4,3,15) 123.2984 estimate D2E/DX2 ! ! A15 A(5,3,15) 113.3812 estimate D2E/DX2 ! ! A16 A(1,5,3) 103.195 estimate D2E/DX2 ! ! A17 A(1,5,6) 111.5654 estimate D2E/DX2 ! ! A18 A(1,5,7) 115.8054 estimate D2E/DX2 ! ! A19 A(3,5,6) 111.4258 estimate D2E/DX2 ! ! A20 A(3,5,7) 105.7583 estimate D2E/DX2 ! ! A21 A(6,5,7) 108.8356 estimate D2E/DX2 ! ! A22 A(5,7,8) 104.0615 estimate D2E/DX2 ! ! A23 A(5,7,9) 114.8441 estimate D2E/DX2 ! ! A24 A(5,7,10) 109.2667 estimate D2E/DX2 ! ! A25 A(8,7,9) 109.6308 estimate D2E/DX2 ! ! A26 A(8,7,10) 110.3587 estimate D2E/DX2 ! ! A27 A(9,7,10) 108.5989 estimate D2E/DX2 ! ! A28 A(7,10,11) 108.7224 estimate D2E/DX2 ! ! A29 A(7,10,12) 111.8616 estimate D2E/DX2 ! ! A30 A(7,10,13) 106.4596 estimate D2E/DX2 ! ! A31 A(11,10,12) 109.244 estimate D2E/DX2 ! ! A32 A(11,10,13) 115.7278 estimate D2E/DX2 ! ! A33 A(12,10,13) 104.8277 estimate D2E/DX2 ! ! A34 A(2,13,10) 100.0007 estimate D2E/DX2 ! ! A35 A(2,13,14) 109.6313 estimate D2E/DX2 ! ! A36 A(2,13,15) 113.3131 estimate D2E/DX2 ! ! A37 A(10,13,14) 112.7853 estimate D2E/DX2 ! ! A38 A(10,13,15) 110.3856 estimate D2E/DX2 ! ! A39 A(14,13,15) 110.3983 estimate D2E/DX2 ! ! A40 A(3,15,13) 110.9055 estimate D2E/DX2 ! ! A41 A(3,15,16) 124.5371 estimate D2E/DX2 ! ! A42 A(13,15,16) 124.5571 estimate D2E/DX2 ! ! A43 A(1,17,19) 112.6603 estimate D2E/DX2 ! ! A44 A(1,17,20) 123.7233 estimate D2E/DX2 ! ! A45 A(19,17,20) 123.5407 estimate D2E/DX2 ! ! A46 A(2,18,19) 111.0747 estimate D2E/DX2 ! ! A47 A(2,18,21) 124.4621 estimate D2E/DX2 ! ! A48 A(19,18,21) 124.4626 estimate D2E/DX2 ! ! A49 A(17,19,18) 100.319 estimate D2E/DX2 ! ! D1 D(5,1,2,13) -9.2478 estimate D2E/DX2 ! ! D2 D(5,1,2,18) -129.9912 estimate D2E/DX2 ! ! D3 D(5,1,2,22) 106.6964 estimate D2E/DX2 ! ! D4 D(17,1,2,13) 107.4878 estimate D2E/DX2 ! ! D5 D(17,1,2,18) -13.2556 estimate D2E/DX2 ! ! D6 D(17,1,2,22) -136.568 estimate D2E/DX2 ! ! D7 D(23,1,2,13) -135.2728 estimate D2E/DX2 ! ! D8 D(23,1,2,18) 103.9838 estimate D2E/DX2 ! ! D9 D(23,1,2,22) -19.3286 estimate D2E/DX2 ! ! D10 D(2,1,5,3) 64.4228 estimate D2E/DX2 ! ! D11 D(2,1,5,6) -175.8344 estimate D2E/DX2 ! ! D12 D(2,1,5,7) -50.6146 estimate D2E/DX2 ! ! D13 D(17,1,5,3) -47.6811 estimate D2E/DX2 ! ! D14 D(17,1,5,6) 72.0616 estimate D2E/DX2 ! ! D15 D(17,1,5,7) -162.7185 estimate D2E/DX2 ! ! D16 D(23,1,5,3) -169.854 estimate D2E/DX2 ! ! D17 D(23,1,5,6) -50.1112 estimate D2E/DX2 ! ! D18 D(23,1,5,7) 75.1087 estimate D2E/DX2 ! ! D19 D(2,1,17,19) -6.4354 estimate D2E/DX2 ! ! D20 D(2,1,17,20) 170.4965 estimate D2E/DX2 ! ! D21 D(5,1,17,19) 107.3161 estimate D2E/DX2 ! ! D22 D(5,1,17,20) -75.752 estimate D2E/DX2 ! ! D23 D(23,1,17,19) -127.2356 estimate D2E/DX2 ! ! D24 D(23,1,17,20) 49.6963 estimate D2E/DX2 ! ! D25 D(1,2,13,10) 71.5623 estimate D2E/DX2 ! ! D26 D(1,2,13,14) -169.7247 estimate D2E/DX2 ! ! D27 D(1,2,13,15) -45.899 estimate D2E/DX2 ! ! D28 D(18,2,13,10) -174.7395 estimate D2E/DX2 ! ! D29 D(18,2,13,14) -56.0265 estimate D2E/DX2 ! ! D30 D(18,2,13,15) 67.7992 estimate D2E/DX2 ! ! D31 D(22,2,13,10) -49.7588 estimate D2E/DX2 ! ! D32 D(22,2,13,14) 68.9542 estimate D2E/DX2 ! ! D33 D(22,2,13,15) -167.2201 estimate D2E/DX2 ! ! D34 D(1,2,18,19) 30.1342 estimate D2E/DX2 ! ! D35 D(1,2,18,21) -150.1238 estimate D2E/DX2 ! ! D36 D(13,2,18,19) -89.5072 estimate D2E/DX2 ! ! D37 D(13,2,18,21) 90.2348 estimate D2E/DX2 ! ! D38 D(22,2,18,19) 151.8665 estimate D2E/DX2 ! ! D39 D(22,2,18,21) -28.3916 estimate D2E/DX2 ! ! D40 D(4,3,5,1) 103.5192 estimate D2E/DX2 ! ! D41 D(4,3,5,6) -16.3196 estimate D2E/DX2 ! ! D42 D(4,3,5,7) -134.4253 estimate D2E/DX2 ! ! D43 D(15,3,5,1) -76.2494 estimate D2E/DX2 ! ! D44 D(15,3,5,6) 163.9119 estimate D2E/DX2 ! ! D45 D(15,3,5,7) 45.8062 estimate D2E/DX2 ! ! D46 D(4,3,15,13) -160.8759 estimate D2E/DX2 ! ! D47 D(4,3,15,16) 19.3306 estimate D2E/DX2 ! ! D48 D(5,3,15,13) 18.8927 estimate D2E/DX2 ! ! D49 D(5,3,15,16) -160.9008 estimate D2E/DX2 ! ! D50 D(1,5,7,8) 164.5371 estimate D2E/DX2 ! ! D51 D(1,5,7,9) -75.62 estimate D2E/DX2 ! ! D52 D(1,5,7,10) 46.6669 estimate D2E/DX2 ! ! D53 D(3,5,7,8) 50.9652 estimate D2E/DX2 ! ! D54 D(3,5,7,9) 170.8082 estimate D2E/DX2 ! ! D55 D(3,5,7,10) -66.9049 estimate D2E/DX2 ! ! D56 D(6,5,7,8) -68.8561 estimate D2E/DX2 ! ! D57 D(6,5,7,9) 50.9869 estimate D2E/DX2 ! ! D58 D(6,5,7,10) 173.2737 estimate D2E/DX2 ! ! D59 D(5,7,10,11) 144.9329 estimate D2E/DX2 ! ! D60 D(5,7,10,12) -94.3399 estimate D2E/DX2 ! ! D61 D(5,7,10,13) 19.618 estimate D2E/DX2 ! ! D62 D(8,7,10,11) 31.0898 estimate D2E/DX2 ! ! D63 D(8,7,10,12) 151.817 estimate D2E/DX2 ! ! D64 D(8,7,10,13) -94.2251 estimate D2E/DX2 ! ! D65 D(9,7,10,11) -89.1064 estimate D2E/DX2 ! ! D66 D(9,7,10,12) 31.6209 estimate D2E/DX2 ! ! D67 D(9,7,10,13) 145.5788 estimate D2E/DX2 ! ! D68 D(7,10,13,2) -74.3318 estimate D2E/DX2 ! ! D69 D(7,10,13,14) 169.3025 estimate D2E/DX2 ! ! D70 D(7,10,13,15) 45.2879 estimate D2E/DX2 ! ! D71 D(11,10,13,2) 164.7444 estimate D2E/DX2 ! ! D72 D(11,10,13,14) 48.3788 estimate D2E/DX2 ! ! D73 D(11,10,13,15) -75.6358 estimate D2E/DX2 ! ! D74 D(12,10,13,2) 44.3448 estimate D2E/DX2 ! ! D75 D(12,10,13,14) -72.0208 estimate D2E/DX2 ! ! D76 D(12,10,13,15) 163.9646 estimate D2E/DX2 ! ! D77 D(2,13,15,3) 40.2564 estimate D2E/DX2 ! ! D78 D(2,13,15,16) -139.9502 estimate D2E/DX2 ! ! D79 D(10,13,15,3) -70.9591 estimate D2E/DX2 ! ! D80 D(10,13,15,16) 108.8344 estimate D2E/DX2 ! ! D81 D(14,13,15,3) 163.6618 estimate D2E/DX2 ! ! D82 D(14,13,15,16) -16.5448 estimate D2E/DX2 ! ! D83 D(1,17,19,18) 23.8706 estimate D2E/DX2 ! ! D84 D(20,17,19,18) -153.0678 estimate D2E/DX2 ! ! D85 D(2,18,19,17) -33.4314 estimate D2E/DX2 ! ! D86 D(21,18,19,17) 146.8267 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 -0.061231 0.830363 -0.791095 2 6 0 -0.028901 -0.696308 -0.773590 3 6 0 2.330825 0.782599 -0.606429 4 1 0 2.981473 1.420433 -1.167432 5 6 0 1.053173 1.290229 0.116108 6 1 0 1.060597 2.355017 0.221327 7 6 0 1.083866 0.645315 1.531794 8 1 0 2.062035 0.873808 1.900407 9 1 0 0.347099 1.018713 2.211976 10 6 0 0.902477 -0.885928 1.399432 11 1 0 1.490622 -1.367801 2.152283 12 1 0 -0.121043 -1.177060 1.511461 13 6 0 1.252688 -1.238985 -0.039347 14 1 0 1.338436 -2.293661 -0.198114 15 6 0 2.535416 -0.531865 -0.462551 16 1 0 3.474230 -1.020483 -0.619971 17 6 0 0.249242 1.186312 -2.250098 18 6 0 -0.046363 -1.019289 -2.268970 19 8 0 0.601818 0.033485 -3.039960 20 8 0 0.148040 2.348281 -2.722491 21 8 0 -0.549612 -2.059643 -2.766940 22 1 0 -0.836997 -1.117686 -0.212945 23 1 0 -1.018815 1.238461 -0.543330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527114 0.000000 3 C 2.399649 2.789878 0.000000 4 H 3.122156 3.701089 1.070000 0.000000 5 C 1.508771 2.430798 1.553107 2.320079 0.000000 6 H 2.146640 3.389314 2.184298 2.547913 1.070000 7 C 2.596401 2.890155 2.479062 3.389327 1.555963 8 H 3.428458 3.739992 2.522854 3.248970 2.091634 9 H 3.036551 3.463564 3.454609 4.303685 2.228211 10 C 2.944961 2.371802 2.974499 4.028688 2.530868 11 H 3.987937 3.364608 3.597312 4.584473 3.376758 12 H 3.055337 2.336893 3.786473 4.852736 3.068111 13 C 2.563925 1.573558 2.360247 3.366568 2.541829 14 H 3.474222 2.179981 3.258057 4.175362 3.608930 15 C 2.950623 2.588341 1.338049 2.123039 2.419073 16 H 3.994295 3.521451 2.135102 2.549626 3.426764 17 C 1.533552 2.408671 2.682838 2.948231 2.501207 18 C 2.367604 1.529962 3.414948 4.041463 3.497349 19 O 2.476296 2.463096 3.077777 3.330577 3.426937 20 O 2.465393 3.619261 3.419595 3.362656 3.161706 21 O 3.534772 2.470479 4.587272 5.209407 4.701333 22 H 2.175078 1.070000 3.714971 4.683354 3.078810 23 H 1.070000 2.185470 3.381107 4.052768 2.175012 6 7 8 9 10 6 H 0.000000 7 C 2.154286 0.000000 8 H 2.452788 1.070000 0.000000 9 H 2.501494 1.070000 1.749022 0.000000 10 C 3.452052 1.547620 2.166154 2.143905 0.000000 11 H 4.215790 2.145482 2.326965 2.647009 1.070000 12 H 3.941610 2.184781 3.020458 2.351871 1.070000 13 C 3.608560 2.459181 2.980199 3.314475 1.522295 14 H 4.675824 3.419790 3.867848 4.214630 2.173460 15 C 3.313136 2.733159 2.789907 3.787627 2.501766 16 H 4.234076 3.621990 3.454698 4.685850 3.272615 17 C 2.851685 3.910496 4.539886 4.466292 4.247348 18 C 4.337382 4.300480 5.041117 4.938334 3.791472 19 O 4.029390 4.637633 5.219733 5.349616 4.543559 20 O 3.082023 4.677050 5.216190 5.114327 5.293348 21 O 5.568818 5.335181 6.099997 5.921990 4.565613 22 H 3.981095 3.137196 4.103254 3.441878 2.383115 23 H 2.480999 3.013176 3.949236 3.083136 3.461029 11 12 13 14 15 11 H 0.000000 12 H 1.744849 0.000000 13 C 2.208268 2.072674 0.000000 14 H 2.530759 2.509885 1.070000 0.000000 15 C 2.937301 3.371909 1.524634 2.146302 0.000000 16 H 3.426473 4.182523 2.306537 2.522015 1.070000 17 C 5.238842 4.457797 3.431674 4.184159 3.372543 18 C 4.693747 3.784458 2.589791 2.798238 3.188465 19 O 5.450960 4.764807 3.323627 3.746238 3.271308 20 O 6.274967 5.516048 4.613891 5.416377 4.370599 21 O 5.370284 4.389457 3.370686 3.196616 4.142669 22 H 3.327862 1.868071 2.100389 2.472982 3.432004 23 H 4.511786 3.295892 3.398745 4.260480 3.971541 16 17 18 19 20 16 H 0.000000 17 C 4.234124 0.000000 18 C 3.887643 2.225402 0.000000 19 O 3.901018 1.441250 1.457017 0.000000 20 O 5.180029 1.258400 3.403528 2.380123 0.000000 21 O 4.677673 3.382531 1.258400 2.404479 4.463014 22 H 4.331488 3.261642 2.205000 3.374522 4.391019 23 H 5.029528 2.126909 3.003487 3.211165 2.709611 21 22 23 21 O 0.000000 22 H 2.737291 0.000000 23 H 4.005257 2.386135 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 -0.164621 -0.648518 -0.893277 2 6 0 -0.085634 0.855380 -0.640042 3 6 0 0.841587 -0.962311 1.262504 4 1 0 0.520650 -1.703641 1.964166 5 6 0 1.057393 -1.253724 -0.247677 6 1 0 1.122754 -2.304720 -0.437508 7 6 0 2.416287 -0.591274 -0.615900 8 1 0 3.094049 -0.958465 0.126197 9 1 0 2.784950 -0.833458 -1.590751 10 6 0 2.280703 0.946576 -0.507450 11 1 0 3.206810 1.348891 -0.153377 12 1 0 2.039655 1.392732 -1.449651 13 6 0 1.066149 1.211601 0.371188 14 1 0 0.982660 2.237260 0.664363 15 6 0 1.091736 0.308305 1.599158 16 1 0 1.287029 0.644559 2.596000 17 6 0 -1.435785 -1.078407 -0.150903 18 6 0 -1.482052 1.145576 -0.086339 19 8 0 -2.014566 -0.009804 0.623888 20 8 0 -1.952691 -2.221059 -0.254465 21 8 0 -2.088620 2.239766 -0.221967 22 1 0 0.172954 1.406845 -1.519768 23 1 0 -0.279076 -0.900442 -1.926880 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2856012 0.8874650 0.6711885 Standard basis: 6-31G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 326 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 829.9797024923 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.508912519 A.U. after 16 cycles Convg = 0.9893D-08 -V/T = 2.0052 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.23460 -19.17744 -19.17469 -10.35340 -10.35325 Alpha occ. eigenvalues -- -10.23407 -10.23393 -10.22052 -10.21913 -10.20028 Alpha occ. eigenvalues -- -10.19853 -10.19794 -10.19732 -1.13371 -1.06972 Alpha occ. eigenvalues -- -1.03849 -0.91566 -0.81547 -0.79686 -0.77332 Alpha occ. eigenvalues -- -0.68828 -0.65118 -0.62878 -0.62003 -0.58897 Alpha occ. eigenvalues -- -0.55461 -0.52590 -0.51275 -0.48958 -0.48031 Alpha occ. eigenvalues -- -0.47068 -0.45374 -0.44203 -0.43987 -0.41751 Alpha occ. eigenvalues -- -0.41176 -0.40749 -0.40231 -0.39215 -0.37732 Alpha occ. eigenvalues -- -0.35709 -0.33926 -0.33082 -0.32826 -0.29910 Alpha occ. eigenvalues -- -0.28440 -0.26118 Alpha virt. eigenvalues -- -0.05363 -0.04884 -0.00774 0.06115 0.08436 Alpha virt. eigenvalues -- 0.10170 0.10779 0.11267 0.13248 0.13671 Alpha virt. eigenvalues -- 0.15125 0.15199 0.15946 0.16531 0.18121 Alpha virt. eigenvalues -- 0.18944 0.19112 0.21449 0.22362 0.23087 Alpha virt. eigenvalues -- 0.24502 0.26571 0.30323 0.31177 0.31600 Alpha virt. eigenvalues -- 0.32529 0.37348 0.40527 0.48704 0.49901 Alpha virt. eigenvalues -- 0.52949 0.54451 0.54884 0.56029 0.57780 Alpha virt. eigenvalues -- 0.58463 0.60444 0.60897 0.61398 0.61684 Alpha virt. eigenvalues -- 0.63877 0.64842 0.65682 0.66619 0.68764 Alpha virt. eigenvalues -- 0.70515 0.72433 0.75507 0.76412 0.79166 Alpha virt. eigenvalues -- 0.81283 0.82685 0.83632 0.85416 0.86440 Alpha virt. eigenvalues -- 0.86471 0.87674 0.89701 0.89965 0.92596 Alpha virt. eigenvalues -- 0.94006 0.95349 0.95961 0.96963 0.98134 Alpha virt. eigenvalues -- 0.99132 1.01598 1.01970 1.04464 1.06786 Alpha virt. eigenvalues -- 1.10428 1.11180 1.13917 1.14546 1.16644 Alpha virt. eigenvalues -- 1.22415 1.25627 1.28436 1.35506 1.37210 Alpha virt. eigenvalues -- 1.42270 1.43355 1.56129 1.69152 1.83139 Alpha virt. eigenvalues -- 1.88368 1.94139 1.99206 2.10163 2.41572 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.865942 0.053942 -0.067983 0.002492 0.239521 -0.046233 2 C 0.053942 5.845059 -0.043193 0.000223 -0.030518 0.008550 3 C -0.067983 -0.043193 5.134734 0.368245 0.367765 -0.035873 4 H 0.002492 0.000223 0.368245 0.545575 -0.034528 -0.004607 5 C 0.239521 -0.030518 0.367765 -0.034528 5.128851 0.379419 6 H -0.046233 0.008550 -0.035873 -0.004607 0.379419 0.584232 7 C -0.040882 -0.029413 -0.053313 0.002320 0.353571 -0.040113 8 H 0.006717 0.000599 -0.003692 0.000833 -0.045250 -0.001537 9 H -0.001737 0.000093 0.005664 -0.000078 -0.030264 -0.002838 10 C -0.024946 -0.056321 -0.022727 -0.000194 -0.043814 0.005940 11 H 0.000277 0.005538 0.000667 0.000021 0.004186 -0.000141 12 H 0.002516 -0.008388 -0.000032 0.000022 -0.002304 -0.000203 13 C -0.030096 0.291992 -0.054509 0.005364 -0.014450 0.000061 14 H 0.006136 -0.052859 0.006720 -0.000189 0.000080 -0.000010 15 C -0.015997 -0.036546 0.594861 -0.035961 -0.089181 0.006491 16 H -0.000377 0.002207 -0.037092 -0.004219 0.005260 -0.000116 17 C 0.153349 -0.045841 -0.013179 0.003803 -0.035746 -0.001266 18 C -0.033293 0.128436 -0.001025 0.000091 0.001990 -0.000141 19 O -0.113878 -0.099530 0.001541 -0.000493 0.000525 0.000119 20 O -0.092590 0.004645 -0.002852 0.000126 0.002769 0.003579 21 O 0.003598 -0.089607 -0.000021 0.000000 -0.000110 0.000001 22 H -0.031804 0.361532 0.001240 0.000008 0.000877 -0.000247 23 H 0.362144 -0.034178 0.007911 -0.000169 -0.020253 -0.004810 7 8 9 10 11 12 1 C -0.040882 0.006717 -0.001737 -0.024946 0.000277 0.002516 2 C -0.029413 0.000599 0.000093 -0.056321 0.005538 -0.008388 3 C -0.053313 -0.003692 0.005664 -0.022727 0.000667 -0.000032 4 H 0.002320 0.000833 -0.000078 -0.000194 0.000021 0.000022 5 C 0.353571 -0.045250 -0.030264 -0.043814 0.004186 -0.002304 6 H -0.040113 -0.001537 -0.002838 0.005940 -0.000141 -0.000203 7 C 5.129327 0.379811 0.364179 0.321495 -0.034892 -0.036788 8 H 0.379811 0.572733 -0.032540 -0.034495 -0.008412 0.004978 9 H 0.364179 -0.032540 0.595263 -0.038828 0.002511 -0.006421 10 C 0.321495 -0.034495 -0.038828 5.170786 0.374583 0.375037 11 H -0.034892 -0.008412 0.002511 0.374583 0.577543 -0.033710 12 H -0.036788 0.004978 -0.006421 0.375037 -0.033710 0.618107 13 C -0.061020 -0.003254 0.005514 0.304486 -0.026684 -0.060953 14 H 0.006523 -0.000167 -0.000162 -0.033859 -0.004063 -0.001858 15 C -0.020912 0.006612 0.001298 -0.054440 -0.002170 0.007278 16 H -0.000428 -0.000260 0.000006 0.003287 0.000238 -0.000173 17 C 0.004497 -0.000194 -0.000027 -0.000062 0.000006 -0.000013 18 C 0.000446 0.000016 -0.000006 0.004089 -0.000203 0.000805 19 O -0.000144 0.000002 0.000001 -0.000156 0.000001 -0.000011 20 O 0.000007 0.000000 0.000000 -0.000002 0.000000 0.000000 21 O -0.000003 0.000000 0.000000 -0.000102 0.000000 -0.000040 22 H 0.000833 -0.000023 -0.000188 -0.012565 0.000680 0.008497 23 H -0.002999 -0.000072 0.001348 0.000377 0.000007 -0.000619 13 14 15 16 17 18 1 C -0.030096 0.006136 -0.015997 -0.000377 0.153349 -0.033293 2 C 0.291992 -0.052859 -0.036546 0.002207 -0.045841 0.128436 3 C -0.054509 0.006720 0.594861 -0.037092 -0.013179 -0.001025 4 H 0.005364 -0.000189 -0.035961 -0.004219 0.003803 0.000091 5 C -0.014450 0.000080 -0.089181 0.005260 -0.035746 0.001990 6 H 0.000061 -0.000010 0.006491 -0.000116 -0.001266 -0.000141 7 C -0.061020 0.006523 -0.020912 -0.000428 0.004497 0.000446 8 H -0.003254 -0.000167 0.006612 -0.000260 -0.000194 0.000016 9 H 0.005514 -0.000162 0.001298 0.000006 -0.000027 -0.000006 10 C 0.304486 -0.033859 -0.054440 0.003287 -0.000062 0.004089 11 H -0.026684 -0.004063 -0.002170 0.000238 0.000006 -0.000203 12 H -0.060953 -0.001858 0.007278 -0.000173 -0.000013 0.000805 13 C 5.168920 0.383578 0.365256 -0.035067 -0.001867 -0.030575 14 H 0.383578 0.581655 -0.036608 -0.004393 0.000041 0.000254 15 C 0.365256 -0.036608 4.987516 0.369208 0.000758 -0.002365 16 H -0.035067 -0.004393 0.369208 0.554693 -0.000097 0.000262 17 C -0.001867 0.000041 0.000758 -0.000097 4.846188 -0.014233 18 C -0.030575 0.000254 -0.002365 0.000262 -0.014233 4.859047 19 O -0.000465 0.000115 0.000397 0.000006 0.090622 0.090909 20 O -0.000083 0.000001 0.000082 -0.000001 0.502867 0.000083 21 O -0.000182 0.002223 -0.000194 -0.000007 0.000146 0.509856 22 H -0.036657 -0.002177 0.004997 -0.000098 0.003741 -0.021475 23 H 0.002941 -0.000127 -0.000127 0.000015 -0.030691 0.002996 19 20 21 22 23 1 C -0.113878 -0.092590 0.003598 -0.031804 0.362144 2 C -0.099530 0.004645 -0.089607 0.361532 -0.034178 3 C 0.001541 -0.002852 -0.000021 0.001240 0.007911 4 H -0.000493 0.000126 0.000000 0.000008 -0.000169 5 C 0.000525 0.002769 -0.000110 0.000877 -0.020253 6 H 0.000119 0.003579 0.000001 -0.000247 -0.004810 7 C -0.000144 0.000007 -0.000003 0.000833 -0.002999 8 H 0.000002 0.000000 0.000000 -0.000023 -0.000072 9 H 0.000001 0.000000 0.000000 -0.000188 0.001348 10 C -0.000156 -0.000002 -0.000102 -0.012565 0.000377 11 H 0.000001 0.000000 0.000000 0.000680 0.000007 12 H -0.000011 0.000000 -0.000040 0.008497 -0.000619 13 C -0.000465 -0.000083 -0.000182 -0.036657 0.002941 14 H 0.000115 0.000001 0.002223 -0.002177 -0.000127 15 C 0.000397 0.000082 -0.000194 0.004997 -0.000127 16 H 0.000006 -0.000001 -0.000007 -0.000098 0.000015 17 C 0.090622 0.502867 0.000146 0.003741 -0.030691 18 C 0.090909 0.000083 0.509856 -0.021475 0.002996 19 O 8.583221 -0.066044 -0.061116 0.002256 0.002187 20 O -0.066044 8.045573 -0.000002 -0.000039 -0.001163 21 O -0.061116 -0.000002 8.022506 0.000145 0.000005 22 H 0.002256 -0.000039 0.000145 0.543254 -0.003192 23 H 0.002187 -0.001163 0.000005 -0.003192 0.528749 Mulliken atomic charges: 1 1 C -0.196820 2 C -0.176423 3 C -0.153856 4 H 0.151315 5 C -0.138396 6 H 0.149744 7 C -0.242103 8 H 0.157594 9 H 0.137209 10 C -0.237568 11 H 0.144015 12 H 0.134271 13 C -0.172251 14 H 0.149144 15 C -0.050255 16 H 0.147145 17 C 0.537201 18 C 0.504034 19 O -0.430065 20 O -0.396957 21 O -0.387098 22 H 0.180403 23 H 0.189717 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007103 2 C 0.003980 3 C -0.002541 5 C 0.011348 7 C 0.052701 10 C 0.040717 13 C -0.023107 15 C 0.096890 17 C 0.537201 18 C 0.504034 19 O -0.430065 20 O -0.396957 21 O -0.387098 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1853.6195 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.7634 Y= 0.2422 Z= -1.1162 Tot= 5.8755 Quadrupole moment (field-independent basis, Debye-Ang): XX= -84.8876 YY= -84.6323 ZZ= -70.3397 XY= 0.8897 XZ= 1.4912 YZ= 0.3260 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.9344 YY= -4.6791 ZZ= 9.6135 XY= 0.8897 XZ= 1.4912 YZ= 0.3260 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.0272 YYY= -0.2559 ZZZ= 0.3977 XYY= 28.9943 XXY= -0.3917 XXZ= -4.8234 XZZ= -2.6991 YZZ= 0.2206 YYZ= 6.0801 XYZ= 1.2081 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1275.4294 YYYY= -837.0933 ZZZZ= -340.2491 XXXY= 8.5923 XXXZ= 5.6694 YYYX= 1.2398 YYYZ= 0.0088 ZZZX= 6.1229 ZZZY= 2.1569 XXYY= -397.7004 XXZZ= -265.1002 YYZZ= -178.9243 XXYZ= 4.9823 YYXZ= -9.6905 ZZXY= 3.1213 N-N= 8.299797024923D+02 E-N=-3.088236726730D+03 KE= 6.093642797290D+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 0.001188828 -0.014334707 -0.010102522 2 6 0.014367917 0.002189053 -0.033602604 3 6 0.003160362 0.006573140 0.020312410 4 1 0.010407743 0.012838079 0.004646446 5 6 0.030695750 0.006390417 -0.008183963 6 1 0.001368239 0.017105695 -0.002656430 7 6 -0.012801272 -0.012173914 -0.018006085 8 1 0.012716516 0.002905994 0.011530263 9 1 -0.011825370 0.013098878 0.008126869 10 6 0.009978964 0.015703703 0.004380912 11 1 0.009889997 -0.012766188 0.008058968 12 1 -0.015786829 -0.003480023 0.014931562 13 6 0.017571399 -0.001523024 0.001906957 14 1 -0.002190958 -0.017247243 -0.001320372 15 6 -0.023653560 0.004580557 -0.004805152 16 1 0.004064734 -0.010235656 -0.012525725 17 6 -0.006034294 0.067822631 -0.018752725 18 6 -0.021411621 -0.071104625 -0.008050304 19 8 -0.030035618 0.000575487 0.024996326 20 8 0.011718842 -0.053670985 0.012822639 21 8 0.029818266 0.049848144 0.009989955 22 1 -0.017526698 -0.009271837 -0.008026842 23 1 -0.015681337 0.006176425 0.004329417 ------------------------------------------------------------------- Cartesian Forces: Max 0.071104625 RMS 0.019878260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.057091618 RMS 0.010118762 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 --- 0.00432 0.00509 0.00529 0.00677 0.00958 Eigenvalues --- 0.01226 0.01489 0.01741 0.02091 0.02983 Eigenvalues --- 0.03076 0.03816 0.04130 0.04352 0.04523 Eigenvalues --- 0.04982 0.05101 0.05136 0.05252 0.05644 Eigenvalues --- 0.05707 0.06444 0.07181 0.07204 0.07438 Eigenvalues --- 0.07681 0.08474 0.08877 0.09116 0.10934 Eigenvalues --- 0.12216 0.15429 0.16000 0.16000 0.18163 Eigenvalues --- 0.20994 0.23243 0.24686 0.24959 0.25000 Eigenvalues --- 0.25351 0.25576 0.26687 0.27677 0.28475 Eigenvalues --- 0.29028 0.29138 0.29729 0.35325 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37261 Eigenvalues --- 0.51363 0.80209 0.80209 RFO step: Lambda=-5.22222226D-02 EMin= 4.32275268D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.922 Iteration 1 RMS(Cart)= 0.04980966 RMS(Int)= 0.00188004 Iteration 2 RMS(Cart)= 0.00193764 RMS(Int)= 0.00083305 Iteration 3 RMS(Cart)= 0.00000260 RMS(Int)= 0.00083305 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00083305 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88583 0.02464 0.00000 0.06329 0.06222 2.94804 R2 2.85116 0.02798 0.00000 0.08126 0.08117 2.93234 R3 2.89799 -0.00438 0.00000 -0.01130 -0.01105 2.88694 R4 2.02201 0.01739 0.00000 0.03779 0.03779 2.05979 R5 2.97359 0.01737 0.00000 0.03762 0.03690 3.01050 R6 2.89121 -0.01095 0.00000 -0.02966 -0.02995 2.86126 R7 2.02201 0.01268 0.00000 0.02755 0.02755 2.04956 R8 2.02201 0.01154 0.00000 0.02508 0.02508 2.04709 R9 2.93495 -0.00659 0.00000 -0.02375 -0.02366 2.91129 R10 2.52855 0.01168 0.00000 0.01888 0.02005 2.54860 R11 2.02201 0.01677 0.00000 0.03644 0.03644 2.05844 R12 2.94034 0.00768 0.00000 0.01827 0.01806 2.95841 R13 2.02201 0.01622 0.00000 0.03524 0.03524 2.05725 R14 2.02201 0.01788 0.00000 0.03885 0.03885 2.06085 R15 2.92458 0.00860 0.00000 0.02386 0.02407 2.94865 R16 2.02201 0.01685 0.00000 0.03662 0.03662 2.05863 R17 2.02201 0.01761 0.00000 0.03827 0.03827 2.06028 R18 2.87672 0.02370 0.00000 0.06779 0.06813 2.94485 R19 2.02201 0.01702 0.00000 0.03699 0.03699 2.05899 R20 2.88114 0.00060 0.00000 0.00527 0.00598 2.88712 R21 2.02201 0.01008 0.00000 0.02191 0.02191 2.04392 R22 2.72357 -0.00721 0.00000 -0.01534 -0.01552 2.70805 R23 2.37803 -0.05531 0.00000 -0.05972 -0.05972 2.31831 R24 2.75336 -0.01219 0.00000 -0.02655 -0.02660 2.72677 R25 2.37803 -0.05709 0.00000 -0.06164 -0.06164 2.31639 A1 1.85686 0.00269 0.00000 0.02708 0.02673 1.88359 A2 1.81178 -0.00176 0.00000 -0.00501 -0.00601 1.80577 A3 1.97968 0.00098 0.00000 0.00178 0.00225 1.98192 A4 1.93026 -0.00124 0.00000 0.00202 0.00293 1.93320 A5 1.98836 -0.00008 0.00000 -0.00778 -0.00777 1.98060 A6 1.88910 -0.00079 0.00000 -0.01735 -0.01795 1.87115 A7 1.94697 -0.00713 0.00000 -0.03031 -0.03053 1.91644 A8 1.77174 0.00672 0.00000 0.04148 0.04078 1.81252 A9 1.96461 0.00355 0.00000 0.01825 0.01901 1.98363 A10 1.97421 0.00221 0.00000 0.00597 0.00649 1.98069 A11 1.80780 0.00267 0.00000 0.02295 0.02328 1.83108 A12 2.00465 -0.00849 0.00000 -0.06097 -0.06088 1.94377 A13 2.15234 -0.00371 0.00000 -0.02083 -0.01966 2.13268 A14 2.15196 0.00632 0.00000 0.02286 0.02412 2.17609 A15 1.97887 -0.00262 0.00000 -0.00221 -0.00574 1.97314 A16 1.80109 0.00447 0.00000 0.03835 0.03756 1.83865 A17 1.94718 0.00331 0.00000 0.01516 0.01445 1.96163 A18 2.02119 -0.00519 0.00000 -0.03306 -0.03203 1.98916 A19 1.94475 -0.00230 0.00000 -0.00960 -0.00883 1.93592 A20 1.84583 -0.00160 0.00000 -0.01626 -0.01706 1.82877 A21 1.89954 0.00103 0.00000 0.00461 0.00478 1.90432 A22 1.81622 -0.00418 0.00000 -0.00755 -0.00723 1.80898 A23 2.00441 -0.00268 0.00000 -0.01625 -0.01671 1.98770 A24 1.90706 0.00887 0.00000 0.02656 0.02554 1.93260 A25 1.91342 -0.00005 0.00000 -0.01423 -0.01446 1.89896 A26 1.92612 -0.00287 0.00000 -0.01663 -0.01655 1.90957 A27 1.89541 0.00065 0.00000 0.02563 0.02628 1.92169 A28 1.89756 0.00413 0.00000 0.02627 0.02632 1.92388 A29 1.95235 -0.00125 0.00000 -0.02369 -0.02318 1.92917 A30 1.85807 -0.00497 0.00000 -0.00401 -0.00473 1.85334 A31 1.90667 -0.00342 0.00000 -0.02269 -0.02266 1.88401 A32 2.01983 0.00096 0.00000 -0.01206 -0.01187 2.00796 A33 1.82959 0.00440 0.00000 0.03475 0.03506 1.86465 A34 1.74534 0.00628 0.00000 0.03418 0.03504 1.78038 A35 1.91343 -0.00596 0.00000 -0.02456 -0.02507 1.88836 A36 1.97769 -0.00089 0.00000 -0.02128 -0.02185 1.95584 A37 1.96847 0.00166 0.00000 0.01094 0.01117 1.97965 A38 1.92659 -0.00559 0.00000 -0.01282 -0.01368 1.91291 A39 1.92681 0.00442 0.00000 0.01400 0.01466 1.94147 A40 1.93567 0.01047 0.00000 0.05288 0.05057 1.98623 A41 2.17358 -0.00083 0.00000 -0.00730 -0.00646 2.16713 A42 2.17393 -0.00965 0.00000 -0.04570 -0.04486 2.12907 A43 1.96629 -0.01471 0.00000 -0.03903 -0.03947 1.92682 A44 2.15938 0.01934 0.00000 0.05580 0.05596 2.21534 A45 2.15619 -0.00467 0.00000 -0.01700 -0.01671 2.13948 A46 1.93862 -0.01463 0.00000 -0.04317 -0.04519 1.89343 A47 2.17227 0.02416 0.00000 0.07312 0.07344 2.24572 A48 2.17228 -0.00952 0.00000 -0.02974 -0.02917 2.14311 A49 1.75090 0.02808 0.00000 0.10050 0.10080 1.85169 D1 -0.16140 0.00498 0.00000 0.03009 0.03004 -0.13136 D2 -2.26877 0.00184 0.00000 0.01330 0.01386 -2.25491 D3 1.86220 0.00596 0.00000 0.05085 0.05111 1.91331 D4 1.87602 0.00393 0.00000 0.04156 0.04203 1.91805 D5 -0.23135 0.00079 0.00000 0.02477 0.02585 -0.20550 D6 -2.38356 0.00490 0.00000 0.06232 0.06310 -2.32046 D7 -2.36096 0.00240 0.00000 0.01857 0.01803 -2.34293 D8 1.81486 -0.00074 0.00000 0.00178 0.00185 1.81671 D9 -0.33735 0.00337 0.00000 0.03933 0.03910 -0.29825 D10 1.12439 -0.00322 0.00000 -0.03005 -0.03221 1.09218 D11 -3.06889 -0.00167 0.00000 -0.01130 -0.01201 -3.08090 D12 -0.88339 -0.00164 0.00000 -0.01900 -0.01937 -0.90276 D13 -0.83219 -0.00200 0.00000 -0.03937 -0.04088 -0.87307 D14 1.25771 -0.00045 0.00000 -0.02062 -0.02068 1.23704 D15 -2.83997 -0.00042 0.00000 -0.02832 -0.02804 -2.86801 D16 -2.96451 0.00003 0.00000 -0.01253 -0.01416 -2.97867 D17 -0.87461 0.00158 0.00000 0.00622 0.00604 -0.86856 D18 1.31089 0.00162 0.00000 -0.00148 -0.00132 1.30957 D19 -0.11232 0.00320 0.00000 0.02467 0.02421 -0.08811 D20 2.97573 0.00202 0.00000 0.01916 0.01883 2.99456 D21 1.87302 0.00486 0.00000 0.05417 0.05323 1.92625 D22 -1.32212 0.00368 0.00000 0.04866 0.04785 -1.27427 D23 -2.22068 0.00338 0.00000 0.03363 0.03316 -2.18752 D24 0.86736 0.00220 0.00000 0.02813 0.02778 0.89514 D25 1.24900 -0.00325 0.00000 -0.02966 -0.02911 1.21988 D26 -2.96225 -0.00058 0.00000 -0.00980 -0.00924 -2.97150 D27 -0.80109 0.00002 0.00000 -0.02543 -0.02364 -0.82473 D28 -3.04978 0.00196 0.00000 0.00654 0.00606 -3.04372 D29 -0.97785 0.00464 0.00000 0.02640 0.02593 -0.95192 D30 1.18332 0.00524 0.00000 0.01077 0.01153 1.19485 D31 -0.86846 -0.00540 0.00000 -0.04962 -0.04956 -0.91802 D32 1.20348 -0.00272 0.00000 -0.02975 -0.02969 1.17379 D33 -2.91854 -0.00212 0.00000 -0.04538 -0.04409 -2.96263 D34 0.52594 -0.00973 0.00000 -0.08856 -0.08702 0.43893 D35 -2.62016 -0.00534 0.00000 -0.03809 -0.03649 -2.65665 D36 -1.56219 -0.00641 0.00000 -0.08060 -0.07901 -1.64120 D37 1.57489 -0.00201 0.00000 -0.03013 -0.02849 1.54641 D38 2.65057 -0.00536 0.00000 -0.07052 -0.07018 2.58039 D39 -0.49553 -0.00097 0.00000 -0.02005 -0.01966 -0.51519 D40 1.80675 0.00785 0.00000 0.07689 0.07635 1.88310 D41 -0.28483 0.00245 0.00000 0.04121 0.04108 -0.24375 D42 -2.34616 0.00338 0.00000 0.05045 0.04987 -2.29629 D43 -1.33080 0.01152 0.00000 0.12560 0.12420 -1.20660 D44 2.86080 0.00612 0.00000 0.08991 0.08894 2.94974 D45 0.79947 0.00705 0.00000 0.09915 0.09773 0.89720 D46 -2.80781 -0.00434 0.00000 -0.07359 -0.07494 -2.88275 D47 0.33738 -0.00172 0.00000 -0.03755 -0.03735 0.30003 D48 0.32974 -0.00804 0.00000 -0.12240 -0.12431 0.20543 D49 -2.80825 -0.00542 0.00000 -0.08635 -0.08672 -2.89497 D50 2.87171 0.00025 0.00000 0.01168 0.01140 2.88312 D51 -1.31982 -0.00413 0.00000 -0.02000 -0.01987 -1.33969 D52 0.81449 0.00163 0.00000 0.02249 0.02259 0.83708 D53 0.88951 -0.00149 0.00000 -0.00761 -0.00718 0.88233 D54 2.98116 -0.00587 0.00000 -0.03929 -0.03846 2.94271 D55 -1.16771 -0.00010 0.00000 0.00320 0.00401 -1.16370 D56 -1.20177 0.00157 0.00000 0.01031 0.01010 -1.19167 D57 0.88989 -0.00281 0.00000 -0.02136 -0.02117 0.86871 D58 3.02420 0.00296 0.00000 0.02112 0.02129 3.04549 D59 2.52956 -0.00576 0.00000 -0.05372 -0.05414 2.47542 D60 -1.64654 -0.00807 0.00000 -0.07951 -0.07985 -1.72639 D61 0.34240 -0.00631 0.00000 -0.05238 -0.05261 0.28979 D62 0.54262 -0.00415 0.00000 -0.05047 -0.05042 0.49220 D63 2.64971 -0.00645 0.00000 -0.07626 -0.07613 2.57358 D64 -1.64454 -0.00469 0.00000 -0.04913 -0.04890 -1.69343 D65 -1.55520 -0.00275 0.00000 -0.03898 -0.03879 -1.59399 D66 0.55189 -0.00506 0.00000 -0.06477 -0.06450 0.48739 D67 2.54083 -0.00330 0.00000 -0.03764 -0.03726 2.50356 D68 -1.29734 -0.00077 0.00000 0.01806 0.01806 -1.27927 D69 2.95489 0.00197 0.00000 0.02305 0.02255 2.97744 D70 0.79042 -0.00079 0.00000 0.00643 0.00561 0.79603 D71 2.87533 -0.00298 0.00000 -0.00492 -0.00450 2.87084 D72 0.84437 -0.00024 0.00000 0.00007 -0.00001 0.84436 D73 -1.32009 -0.00300 0.00000 -0.01654 -0.01695 -1.33705 D74 0.77396 -0.00238 0.00000 0.00591 0.00622 0.78019 D75 -1.25700 0.00035 0.00000 0.01090 0.01071 -1.24629 D76 2.86172 -0.00241 0.00000 -0.00572 -0.00623 2.85549 D77 0.70261 0.01016 0.00000 0.11001 0.11075 0.81335 D78 -2.44259 0.00756 0.00000 0.07405 0.07417 -2.36842 D79 -1.23847 0.00635 0.00000 0.08788 0.08839 -1.15008 D80 1.89952 0.00375 0.00000 0.05192 0.05181 1.95133 D81 2.85644 0.00506 0.00000 0.07295 0.07337 2.92980 D82 -0.28876 0.00246 0.00000 0.03699 0.03679 -0.25197 D83 0.41662 -0.00154 0.00000 -0.05209 -0.05320 0.36342 D84 -2.67154 -0.00121 0.00000 -0.04919 -0.05074 -2.72227 D85 -0.58349 0.00347 0.00000 0.07996 0.08029 -0.50320 D86 2.56261 -0.00102 0.00000 0.02917 0.03305 2.59566 Item Value Threshold Converged? Maximum Force 0.057092 0.000450 NO RMS Force 0.010119 0.000300 NO Maximum Displacement 0.227835 0.001800 NO RMS Displacement 0.049725 0.001200 NO Predicted change in Energy=-3.367700D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.065066 0.834657 -0.803303 2 6 0 -0.047255 -0.725242 -0.813889 3 6 0 2.380415 0.812781 -0.546800 4 1 0 3.071702 1.480266 -1.046867 5 6 0 1.085999 1.319088 0.117692 6 1 0 1.102621 2.402840 0.226046 7 6 0 1.083046 0.661948 1.538614 8 1 0 2.071296 0.894865 1.931380 9 1 0 0.330962 1.072305 2.213366 10 6 0 0.919477 -0.886067 1.430874 11 1 0 1.538007 -1.383074 2.177299 12 1 0 -0.117028 -1.174306 1.607584 13 6 0 1.244903 -1.255481 -0.047667 14 1 0 1.325253 -2.328587 -0.218410 15 6 0 2.513402 -0.528120 -0.490421 16 1 0 3.434411 -1.056394 -0.696612 17 6 0 0.214530 1.203433 -2.259224 18 6 0 -0.062797 -1.077902 -2.286276 19 8 0 0.496280 0.026850 -3.027248 20 8 0 0.154519 2.321291 -2.761047 21 8 0 -0.504621 -2.084775 -2.828066 22 1 0 -0.885239 -1.173533 -0.291266 23 1 0 -1.035742 1.257463 -0.544235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.560036 0.000000 3 C 2.458993 2.886248 0.000000 4 H 3.211767 3.827066 1.083273 0.000000 5 C 1.551727 2.516226 1.540587 2.307637 0.000000 6 H 2.209581 3.491213 2.181360 2.519668 1.089282 7 C 2.613917 2.955696 2.460664 3.362901 1.565522 8 H 3.470758 3.827467 2.498733 3.195850 2.107188 9 H 3.051820 3.540973 3.447626 4.278692 2.241168 10 C 2.986932 2.449366 2.988581 4.046084 2.571942 11 H 4.046253 3.448623 3.598909 4.576700 3.427532 12 H 3.138632 2.463749 3.850598 4.925532 3.143894 13 C 2.579861 1.593085 2.411686 3.438008 2.584763 14 H 3.504455 2.192964 3.330075 4.271274 3.670932 15 C 2.933182 2.588523 1.348659 2.157532 2.412355 16 H 3.979171 3.499345 2.151086 2.586287 3.438175 17 C 1.527702 2.424317 2.788559 3.116068 2.534278 18 C 2.420143 1.514112 3.545383 4.231482 3.583902 19 O 2.431788 2.400007 3.212519 3.559091 3.450840 20 O 2.468007 3.621256 3.483260 3.486501 3.187350 21 O 3.579938 2.472736 4.682247 5.354649 4.774290 22 H 2.228832 1.084581 3.830827 4.823998 3.204089 23 H 1.089996 2.231801 3.444978 4.144077 2.223450 6 7 8 9 10 6 H 0.000000 7 C 2.180349 0.000000 8 H 2.473961 1.088648 0.000000 9 H 2.513010 1.090557 1.771938 0.000000 10 C 3.507429 1.560357 2.179200 2.189490 0.000000 11 H 4.281366 2.190212 2.352421 2.736265 1.089379 12 H 4.023949 2.194713 3.029039 2.369584 1.090253 13 C 3.671304 2.493796 3.037029 3.371372 1.558350 14 H 4.757469 3.476938 3.945735 4.297467 2.228376 15 C 3.330789 2.753028 2.843495 3.825555 2.521923 16 H 4.272569 3.671220 3.545679 4.757177 3.298500 17 C 2.898939 3.933331 4.593904 4.476026 4.298811 18 C 4.448092 4.355435 5.121990 5.002520 3.849528 19 O 4.073929 4.647014 5.274668 5.346433 4.570269 20 O 3.135007 4.701346 5.265700 5.131849 5.333339 21 O 5.661228 5.397505 6.177858 6.006778 4.647959 22 H 4.124274 3.254473 4.237868 3.577166 2.511057 23 H 2.545155 3.030207 3.989214 3.083265 3.509794 11 12 13 14 15 11 H 0.000000 12 H 1.762754 0.000000 13 C 2.247814 2.145065 0.000000 14 H 2.584315 2.597460 1.089572 0.000000 15 C 2.966323 3.426127 1.527800 2.174251 0.000000 16 H 3.458676 4.235086 2.292316 2.509124 1.081595 17 C 5.303239 4.551459 3.463944 4.227741 3.378129 18 C 4.751758 3.895431 2.598650 2.786928 3.188128 19 O 5.491848 4.827069 3.329070 3.758304 3.288201 20 O 6.326422 5.601595 4.620028 5.427429 4.340416 21 O 5.451458 4.544686 3.388094 3.196590 4.122647 22 H 3.465522 2.048361 2.145592 2.495143 3.465109 23 H 4.582943 3.374590 3.429695 4.305835 3.973364 16 17 18 19 20 16 H 0.000000 17 C 4.232754 0.000000 18 C 3.841609 2.298289 0.000000 19 O 3.903575 1.433036 1.442942 0.000000 20 O 5.140850 1.226798 3.439061 2.334978 0.000000 21 O 4.595284 3.413659 1.225780 2.345300 4.455600 22 H 4.340208 3.276021 2.160004 3.291673 4.403942 23 H 5.035814 2.123037 3.071686 3.166521 2.731796 21 22 23 21 O 0.000000 22 H 2.722239 0.000000 23 H 4.082710 2.448751 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 -0.151285 -0.666998 -0.888638 2 6 0 -0.154095 0.873286 -0.641190 3 6 0 0.962395 -0.965224 1.283326 4 1 0 0.742153 -1.745583 2.001668 5 6 0 1.120081 -1.255485 -0.221430 6 1 0 1.226725 -2.324342 -0.402278 7 6 0 2.446375 -0.531561 -0.630990 8 1 0 3.166327 -0.876323 0.109255 9 1 0 2.807539 -0.800241 -1.624310 10 6 0 2.287991 1.016655 -0.518496 11 1 0 3.206418 1.462660 -0.138603 12 1 0 2.082670 1.452138 -1.496683 13 6 0 1.023616 1.261430 0.358941 14 1 0 0.893362 2.303324 0.649901 15 6 0 1.063194 0.346168 1.581603 16 1 0 1.200069 0.732699 2.582456 17 6 0 -1.411251 -1.145127 -0.169087 18 6 0 -1.534606 1.148249 -0.083408 19 8 0 -2.027293 -0.059145 0.534283 20 8 0 -1.901880 -2.268804 -0.209896 21 8 0 -2.198070 2.176580 -0.153323 22 1 0 0.034676 1.457937 -1.534983 23 1 0 -0.256482 -0.939688 -1.938717 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2743710 0.8723752 0.6561254 Standard basis: 6-31G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 326 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.3834213433 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.541075370 A.U. after 15 cycles Convg = 0.3851D-08 -V/T = 2.0057 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 0.001115996 -0.011574602 -0.001825560 2 6 0.009997952 0.005426667 -0.004867611 3 6 -0.003328737 -0.005393172 0.006417836 4 1 0.004874608 0.002547012 0.007729691 5 6 0.015339860 0.002941376 -0.006498403 6 1 -0.002901189 0.002864863 -0.003642633 7 6 -0.005570485 -0.005292549 -0.003758229 8 1 0.000854780 0.001211420 0.007288282 9 1 -0.002789302 0.004492506 -0.000545649 10 6 0.000877137 0.010928273 -0.003989380 11 1 0.003912590 -0.003931522 -0.002044412 12 1 -0.002963040 -0.001604905 0.006133125 13 6 0.007214660 -0.002291413 0.003069530 14 1 -0.000613020 -0.003236901 0.002931705 15 6 -0.011055347 0.006221297 -0.002429662 16 1 -0.001593748 -0.003527085 -0.009421098 17 6 -0.002738318 0.016754534 -0.005171250 18 6 -0.003909922 -0.013128208 -0.000885542 19 8 -0.015922745 0.001253245 0.006087411 20 8 0.006841615 -0.014458818 0.002793365 21 8 0.011963746 0.011596804 0.002548585 22 1 -0.007019956 -0.001857866 -0.004348238 23 1 -0.002587137 0.000059046 0.004428136 ------------------------------------------------------------------- Cartesian Forces: Max 0.016754534 RMS 0.006542901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.014961989 RMS 0.003041013 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.22D-02 DEPred=-3.37D-02 R= 9.55D-01 SS= 1.41D+00 RLast= 5.45D-01 DXNew= 5.0454D-01 1.6348D+00 Trust test= 9.55D-01 RLast= 5.45D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00421 0.00493 0.00514 0.00679 0.00988 Eigenvalues --- 0.01142 0.01561 0.01837 0.02064 0.02942 Eigenvalues --- 0.03080 0.03789 0.04169 0.04369 0.04495 Eigenvalues --- 0.05025 0.05078 0.05117 0.05257 0.05607 Eigenvalues --- 0.05787 0.06448 0.07257 0.07302 0.07612 Eigenvalues --- 0.07909 0.08508 0.09024 0.09137 0.10807 Eigenvalues --- 0.12277 0.15799 0.15982 0.16003 0.18412 Eigenvalues --- 0.20943 0.23501 0.23654 0.24837 0.24976 Eigenvalues --- 0.25416 0.25720 0.26931 0.27892 0.28433 Eigenvalues --- 0.29056 0.29470 0.31112 0.34502 0.36839 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37321 0.37961 Eigenvalues --- 0.51806 0.75039 0.80209 RFO step: Lambda=-1.58105312D-02 EMin= 4.20850289D-03 Quartic linear search produced a step of 0.53197. Iteration 1 RMS(Cart)= 0.06522286 RMS(Int)= 0.00374563 Iteration 2 RMS(Cart)= 0.00445834 RMS(Int)= 0.00156024 Iteration 3 RMS(Cart)= 0.00001692 RMS(Int)= 0.00156017 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00156017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94804 -0.00012 0.03310 -0.03851 -0.00637 2.94167 R2 2.93234 0.00321 0.04318 -0.02344 0.01971 2.95205 R3 2.88694 0.00010 -0.00588 0.00312 -0.00191 2.88503 R4 2.05979 0.00338 0.02010 -0.01014 0.00997 2.06976 R5 3.01050 0.00048 0.01963 -0.03344 -0.01454 2.99596 R6 2.86126 -0.00360 -0.01593 0.00468 -0.01206 2.84919 R7 2.04956 0.00410 0.01466 -0.00142 0.01324 2.06280 R8 2.04709 0.00111 0.01334 -0.01086 0.00249 2.04958 R9 2.91129 -0.00488 -0.01259 -0.01208 -0.02440 2.88689 R10 2.54860 -0.00234 0.01067 -0.01766 -0.00584 2.54276 R11 2.05844 0.00244 0.01938 -0.01275 0.00664 2.06508 R12 2.95841 0.00173 0.00961 -0.01242 -0.00299 2.95541 R13 2.05725 0.00367 0.01875 -0.00757 0.01118 2.06843 R14 2.06085 0.00327 0.02066 -0.01115 0.00952 2.07037 R15 2.94865 -0.00120 0.01280 -0.01877 -0.00578 2.94287 R16 2.05863 0.00261 0.01948 -0.01223 0.00725 2.06587 R17 2.06028 0.00423 0.02036 -0.00730 0.01306 2.07334 R18 2.94485 0.00169 0.03624 -0.02144 0.01500 2.95986 R19 2.05899 0.00268 0.01967 -0.01220 0.00747 2.06647 R20 2.88712 -0.00475 0.00318 -0.02717 -0.02334 2.86378 R21 2.04392 0.00216 0.01166 -0.00514 0.00652 2.05044 R22 2.70805 -0.00570 -0.00826 -0.01118 -0.01933 2.68872 R23 2.31831 -0.01465 -0.03177 0.00906 -0.02270 2.29561 R24 2.72677 -0.00663 -0.01415 -0.00552 -0.02022 2.70655 R25 2.31639 -0.01496 -0.03279 0.00964 -0.02315 2.29324 A1 1.88359 0.00089 0.01422 0.00901 0.02206 1.90565 A2 1.80577 -0.00013 -0.00320 0.01524 0.00995 1.81572 A3 1.98192 0.00070 0.00120 -0.00443 -0.00176 1.98016 A4 1.93320 -0.00051 0.00156 -0.00201 0.00085 1.93405 A5 1.98060 -0.00121 -0.00413 -0.02821 -0.03191 1.94868 A6 1.87115 0.00033 -0.00955 0.01430 0.00395 1.87510 A7 1.91644 -0.00101 -0.01624 0.00443 -0.01284 1.90360 A8 1.81252 0.00134 0.02169 -0.00163 0.01793 1.83045 A9 1.98363 0.00090 0.01011 -0.00239 0.00930 1.99292 A10 1.98069 -0.00024 0.00345 -0.00994 -0.00477 1.97593 A11 1.83108 0.00107 0.01238 0.00815 0.02087 1.85194 A12 1.94377 -0.00211 -0.03239 0.00083 -0.03138 1.91239 A13 2.13268 -0.00118 -0.01046 -0.00384 -0.01129 2.12139 A14 2.17609 0.00089 0.01283 -0.01365 0.00245 2.17854 A15 1.97314 0.00024 -0.00305 0.01755 0.00738 1.98052 A16 1.83865 0.00073 0.01998 0.01249 0.03082 1.86947 A17 1.96163 -0.00012 0.00769 -0.03496 -0.02822 1.93341 A18 1.98916 -0.00241 -0.01704 -0.02764 -0.04385 1.94531 A19 1.93592 0.00089 -0.00470 0.02824 0.02535 1.96127 A20 1.82877 0.00054 -0.00908 0.01839 0.00863 1.83740 A21 1.90432 0.00049 0.00254 0.00934 0.01062 1.91493 A22 1.80898 0.00080 -0.00385 0.03190 0.02853 1.83751 A23 1.98770 -0.00103 -0.00889 -0.01133 -0.01943 1.96827 A24 1.93260 -0.00016 0.01359 -0.02535 -0.01415 1.91845 A25 1.89896 -0.00141 -0.00769 -0.01538 -0.02337 1.87559 A26 1.90957 -0.00099 -0.00881 0.00671 -0.00139 1.90818 A27 1.92169 0.00257 0.01398 0.01473 0.02943 1.95112 A28 1.92388 0.00122 0.01400 0.00371 0.01858 1.94246 A29 1.92917 -0.00025 -0.01233 0.00089 -0.01089 1.91828 A30 1.85334 0.00071 -0.00252 0.03620 0.03155 1.88489 A31 1.88401 -0.00055 -0.01205 -0.00015 -0.01252 1.87149 A32 2.00796 -0.00176 -0.00631 -0.03523 -0.04088 1.96708 A33 1.86465 0.00063 0.01865 -0.00500 0.01388 1.87853 A34 1.78038 0.00001 0.01864 -0.01041 0.00904 1.78942 A35 1.88836 -0.00068 -0.01334 0.01838 0.00507 1.89343 A36 1.95584 -0.00142 -0.01162 -0.02496 -0.03767 1.91817 A37 1.97965 0.00017 0.00594 -0.01338 -0.00731 1.97234 A38 1.91291 0.00045 -0.00728 0.02807 0.01924 1.93215 A39 1.94147 0.00127 0.00780 0.00022 0.00943 1.95090 A40 1.98623 0.00286 0.02690 -0.00099 0.01928 2.00551 A41 2.16713 0.00045 -0.00343 0.00398 0.00358 2.17071 A42 2.12907 -0.00334 -0.02387 -0.00313 -0.02405 2.10502 A43 1.92682 -0.00393 -0.02100 0.00920 -0.01415 1.91267 A44 2.21534 0.00752 0.02977 0.00439 0.03441 2.24975 A45 2.13948 -0.00356 -0.00889 -0.01009 -0.01873 2.12075 A46 1.89343 -0.00252 -0.02404 0.03104 0.00205 1.89548 A47 2.24572 0.00716 0.03907 -0.01404 0.02690 2.27262 A48 2.14311 -0.00466 -0.01552 -0.01445 -0.02806 2.11505 A49 1.85169 0.00729 0.05362 0.00243 0.05288 1.90457 D1 -0.13136 0.00099 0.01598 0.01009 0.02622 -0.10515 D2 -2.25491 0.00103 0.00737 0.02049 0.02824 -2.22667 D3 1.91331 0.00222 0.02719 0.02186 0.04965 1.96296 D4 1.91805 0.00074 0.02236 0.01919 0.04229 1.96033 D5 -0.20550 0.00077 0.01375 0.02958 0.04431 -0.16119 D6 -2.32046 0.00197 0.03357 0.03096 0.06572 -2.25474 D7 -2.34293 0.00138 0.00959 0.04325 0.05217 -2.29076 D8 1.81671 0.00141 0.00098 0.05365 0.05419 1.87090 D9 -0.29825 0.00261 0.02080 0.05502 0.07560 -0.22265 D10 1.09218 -0.00192 -0.01713 -0.02610 -0.04671 1.04547 D11 -3.08090 -0.00043 -0.00639 -0.00338 -0.01229 -3.09319 D12 -0.90276 -0.00182 -0.01030 -0.04201 -0.05294 -0.95570 D13 -0.87307 -0.00199 -0.02175 -0.04804 -0.07135 -0.94442 D14 1.23704 -0.00050 -0.01100 -0.02532 -0.03693 1.20011 D15 -2.86801 -0.00189 -0.01492 -0.06395 -0.07757 -2.94559 D16 -2.97867 -0.00120 -0.00753 -0.04539 -0.05527 -3.03394 D17 -0.86856 0.00030 0.00321 -0.02267 -0.02085 -0.88942 D18 1.30957 -0.00109 -0.00070 -0.06130 -0.06149 1.24808 D19 -0.08811 0.00187 0.01288 0.03382 0.04605 -0.04206 D20 2.99456 0.00216 0.01002 0.10023 0.11059 3.10515 D21 1.92625 0.00261 0.02832 0.05149 0.07755 2.00380 D22 -1.27427 0.00290 0.02545 0.11790 0.14209 -1.13218 D23 -2.18752 0.00100 0.01764 0.02474 0.04119 -2.14633 D24 0.89514 0.00129 0.01478 0.09115 0.10573 1.00088 D25 1.21988 -0.00037 -0.01549 -0.02023 -0.03459 1.18530 D26 -2.97150 -0.00046 -0.00492 -0.03271 -0.03612 -3.00761 D27 -0.82473 -0.00027 -0.01258 -0.03598 -0.04509 -0.86982 D28 -3.04372 0.00049 0.00322 -0.02541 -0.02352 -3.06724 D29 -0.95192 0.00040 0.01379 -0.03789 -0.02505 -0.97696 D30 1.19485 0.00059 0.00613 -0.04117 -0.03402 1.16083 D31 -0.91802 -0.00153 -0.02636 -0.02466 -0.05108 -0.96910 D32 1.17379 -0.00162 -0.01579 -0.03714 -0.05261 1.12118 D33 -2.96263 -0.00143 -0.02346 -0.04041 -0.06158 -3.02422 D34 0.43893 -0.00373 -0.04629 -0.07968 -0.12455 0.31437 D35 -2.65665 -0.00309 -0.01941 -0.14250 -0.16116 -2.81781 D36 -1.64120 -0.00322 -0.04203 -0.07879 -0.11784 -1.75905 D37 1.54641 -0.00259 -0.01515 -0.14160 -0.15445 1.39195 D38 2.58039 -0.00296 -0.03733 -0.08311 -0.11960 2.46079 D39 -0.51519 -0.00232 -0.01046 -0.14593 -0.15621 -0.67140 D40 1.88310 0.00412 0.04062 0.08771 0.12759 2.01069 D41 -0.24375 0.00331 0.02185 0.10638 0.12729 -0.11646 D42 -2.29629 0.00198 0.02653 0.07084 0.09624 -2.20005 D43 -1.20660 0.00507 0.06607 0.08690 0.15154 -1.05506 D44 2.94974 0.00426 0.04731 0.10557 0.15124 3.10098 D45 0.89720 0.00293 0.05199 0.07003 0.12019 1.01739 D46 -2.88275 -0.00380 -0.03986 -0.10992 -0.15195 -3.03470 D47 0.30003 -0.00283 -0.01987 -0.10617 -0.12636 0.17367 D48 0.20543 -0.00485 -0.06613 -0.10871 -0.17728 0.02815 D49 -2.89497 -0.00388 -0.04613 -0.10496 -0.15169 -3.04666 D50 2.88312 0.00124 0.00607 0.06972 0.07465 2.95776 D51 -1.33969 -0.00048 -0.01057 0.06550 0.05418 -1.28551 D52 0.83708 0.00203 0.01202 0.05618 0.06738 0.90446 D53 0.88233 0.00122 -0.00382 0.05716 0.05449 0.93682 D54 2.94271 -0.00050 -0.02046 0.05294 0.03403 2.97674 D55 -1.16370 0.00201 0.00213 0.04362 0.04722 -1.11648 D56 -1.19167 -0.00035 0.00537 0.00967 0.01433 -1.17734 D57 0.86871 -0.00208 -0.01126 0.00545 -0.00614 0.86258 D58 3.04549 0.00044 0.01133 -0.00387 0.00706 3.05254 D59 2.47542 -0.00322 -0.02880 -0.06806 -0.09729 2.37813 D60 -1.72639 -0.00328 -0.04248 -0.06533 -0.10805 -1.83444 D61 0.28979 -0.00228 -0.02799 -0.05073 -0.07951 0.21028 D62 0.49220 -0.00354 -0.02682 -0.09629 -0.12295 0.36925 D63 2.57358 -0.00359 -0.04050 -0.09356 -0.13371 2.43987 D64 -1.69343 -0.00259 -0.02601 -0.07896 -0.10517 -1.79860 D65 -1.59399 -0.00276 -0.02063 -0.09058 -0.11134 -1.70533 D66 0.48739 -0.00282 -0.03431 -0.08784 -0.12210 0.36529 D67 2.50356 -0.00181 -0.01982 -0.07325 -0.09356 2.41000 D68 -1.27927 -0.00006 0.00961 0.03122 0.04093 -1.23834 D69 2.97744 0.00065 0.01200 0.02168 0.03298 3.01041 D70 0.79603 -0.00149 0.00298 0.00942 0.01080 0.80683 D71 2.87084 -0.00102 -0.00239 0.02234 0.02103 2.89187 D72 0.84436 -0.00030 0.00000 0.01280 0.01307 0.85743 D73 -1.33705 -0.00244 -0.00902 0.00054 -0.00910 -1.34615 D74 0.78019 0.00031 0.00331 0.04779 0.05173 0.83191 D75 -1.24629 0.00103 0.00570 0.03825 0.04377 -1.20252 D76 2.85549 -0.00112 -0.00332 0.02600 0.02159 2.87708 D77 0.81335 0.00438 0.05891 0.09042 0.14935 0.96270 D78 -2.36842 0.00353 0.03946 0.08694 0.12549 -2.24293 D79 -1.15008 0.00489 0.04702 0.10040 0.14848 -1.00160 D80 1.95133 0.00404 0.02756 0.09693 0.12462 2.07595 D81 2.92980 0.00341 0.03903 0.09673 0.13630 3.06611 D82 -0.25197 0.00256 0.01957 0.09325 0.11244 -0.13953 D83 0.36342 -0.00258 -0.02830 -0.08814 -0.11888 0.24454 D84 -2.72227 -0.00330 -0.02699 -0.15168 -0.17990 -2.90218 D85 -0.50320 0.00304 0.04271 0.10421 0.14931 -0.35388 D86 2.59566 0.00282 0.01758 0.16246 0.18365 2.77931 Item Value Threshold Converged? Maximum Force 0.014962 0.000450 NO RMS Force 0.003041 0.000300 NO Maximum Displacement 0.359975 0.001800 NO RMS Displacement 0.064970 0.001200 NO Predicted change in Energy=-1.558734D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.052549 0.821953 -0.790812 2 6 0 -0.047396 -0.734452 -0.818755 3 6 0 2.416285 0.794517 -0.503251 4 1 0 3.165962 1.464256 -0.910394 5 6 0 1.120951 1.323113 0.110335 6 1 0 1.111929 2.413115 0.187869 7 6 0 1.054507 0.691894 1.539688 8 1 0 2.006560 0.950513 2.013800 9 1 0 0.254379 1.118232 2.154796 10 6 0 0.936909 -0.857128 1.430680 11 1 0 1.595960 -1.356616 2.145717 12 1 0 -0.089037 -1.171013 1.660200 13 6 0 1.236332 -1.261991 -0.052455 14 1 0 1.304715 -2.344078 -0.194619 15 6 0 2.471774 -0.548554 -0.563605 16 1 0 3.340905 -1.111832 -0.887103 17 6 0 0.174242 1.219113 -2.247390 18 6 0 -0.055774 -1.095361 -2.282626 19 8 0 0.355090 0.050059 -3.037957 20 8 0 0.215227 2.329772 -2.737753 21 8 0 -0.350656 -2.136945 -2.831081 22 1 0 -0.905376 -1.193474 -0.324051 23 1 0 -1.011862 1.249211 -0.479707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556664 0.000000 3 C 2.485676 2.916678 0.000000 4 H 3.284154 3.894661 1.084589 0.000000 5 C 1.562155 2.542010 1.527675 2.289952 0.000000 6 H 2.201277 3.502071 2.190628 2.515068 1.092794 7 C 2.583354 2.968317 2.457350 3.325310 1.563938 8 H 3.481710 3.883453 2.554947 3.187328 2.132209 9 H 2.976339 3.516463 3.441488 4.241749 2.229965 10 C 2.955227 2.458427 2.942205 3.979715 2.555510 11 H 4.010854 3.446129 3.509606 4.445452 3.398435 12 H 3.159225 2.517446 3.849735 4.914022 3.175975 13 C 2.559142 1.585393 2.413447 3.448471 2.592793 14 H 3.495907 2.192863 3.343893 4.298835 3.684435 15 C 2.881340 2.538873 1.345571 2.157212 2.404591 16 H 3.906959 3.409937 2.153238 2.582127 3.442679 17 C 1.526693 2.430337 2.872117 3.286037 2.542821 18 C 2.429324 1.507728 3.584534 4.337538 3.599994 19 O 2.410737 2.387951 3.350743 3.798352 3.481228 20 O 2.477055 3.625051 3.492086 3.577037 3.153617 21 O 3.606473 2.471520 4.654914 5.387420 4.773841 22 H 2.237661 1.091587 3.875261 4.897256 3.260046 23 H 1.095270 2.231606 3.458249 4.205466 2.214159 6 7 8 9 10 6 H 0.000000 7 C 2.189364 0.000000 8 H 2.504715 1.094564 0.000000 9 H 2.506176 1.095594 1.765827 0.000000 10 C 3.502814 1.557300 2.179851 2.211841 0.000000 11 H 4.275317 2.203824 2.347092 2.815101 1.093214 12 H 4.056606 2.189210 3.002904 2.367109 1.097163 13 C 3.685056 2.526984 3.123754 3.391409 1.566288 14 H 4.776437 3.505361 4.027907 4.313995 2.233360 15 C 3.344455 2.823332 3.017722 3.883906 2.535390 16 H 4.306873 3.790826 3.801183 4.873703 3.349058 17 C 2.869735 3.923619 4.646211 4.404071 4.291926 18 C 4.447053 4.363151 5.186338 4.968592 3.851079 19 O 4.069741 4.675037 5.390586 5.302435 4.596762 20 O 3.061091 4.656558 5.261985 5.040476 5.296507 21 O 5.652987 5.392628 6.209810 5.985083 4.632317 22 H 4.164020 3.296859 4.305996 3.582416 2.566364 23 H 2.512134 2.942522 3.926534 2.925941 3.447310 11 12 13 14 15 11 H 0.000000 12 H 1.763347 0.000000 13 C 2.229406 2.167502 0.000000 14 H 2.556771 2.599804 1.093526 0.000000 15 C 2.959805 3.448263 1.515448 2.173036 0.000000 16 H 3.507528 4.272792 2.269011 2.478716 1.085045 17 C 5.287254 4.588167 3.478742 4.264759 3.352376 18 C 4.733572 3.943691 2.582820 2.787471 3.105241 19 O 5.512620 4.874520 3.378059 3.836438 3.310756 20 O 6.272493 5.629392 4.599374 5.431334 4.254842 21 O 5.400625 4.601421 3.317354 3.119951 3.953548 22 H 3.518957 2.145732 2.159947 2.495024 3.446512 23 H 4.525917 3.359805 3.397507 4.284802 3.921061 16 17 18 19 20 16 H 0.000000 17 C 4.160702 0.000000 18 C 3.672217 2.326143 0.000000 19 O 3.858919 1.422810 1.432244 0.000000 20 O 5.003939 1.214784 3.465851 2.303644 0.000000 21 O 4.296223 3.446642 1.213530 2.307350 4.503387 22 H 4.284226 3.268851 2.137163 3.240437 4.415311 23 H 4.968609 2.128955 3.108318 3.138656 2.787854 21 22 23 21 O 0.000000 22 H 2.735516 0.000000 23 H 4.175189 2.449955 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 -0.112871 -0.682208 -0.868345 2 6 0 -0.171233 0.860373 -0.667742 3 6 0 1.019162 -0.895101 1.334327 4 1 0 0.914598 -1.663523 2.092567 5 6 0 1.152450 -1.246268 -0.146452 6 1 0 1.245720 -2.322420 -0.311967 7 6 0 2.454184 -0.523940 -0.625653 8 1 0 3.236805 -0.850662 0.066321 9 1 0 2.759827 -0.825264 -1.633676 10 6 0 2.277133 1.019102 -0.512266 11 1 0 3.166395 1.490458 -0.085474 12 1 0 2.126498 1.452139 -1.509039 13 6 0 0.983866 1.297478 0.326318 14 1 0 0.850992 2.355553 0.568437 15 6 0 0.952703 0.428454 1.567451 16 1 0 0.941325 0.876617 2.555551 17 6 0 -1.389146 -1.190663 -0.202472 18 6 0 -1.553128 1.128485 -0.127627 19 8 0 -2.091897 -0.098325 0.378326 20 8 0 -1.809839 -2.327846 -0.128089 21 8 0 -2.192682 2.159064 -0.088472 22 1 0 -0.017928 1.436402 -1.582210 23 1 0 -0.147605 -0.986707 -1.919863 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2679388 0.8810034 0.6554649 Standard basis: 6-31G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 326 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.2056026176 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.556545392 A.U. after 14 cycles Convg = 0.9892D-08 -V/T = 2.0056 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 -0.001181493 -0.004954130 -0.001051910 2 6 0.001752567 0.002081742 0.001148399 3 6 -0.005935692 -0.001711103 -0.003723145 4 1 0.002198493 -0.000132934 0.004072760 5 6 0.008085043 0.003796088 0.000190636 6 1 -0.000535292 0.000030509 -0.002855880 7 6 0.001096860 -0.001783627 -0.000312157 8 1 -0.001520340 0.001237979 0.003289224 9 1 -0.001759682 0.000061923 -0.002165719 10 6 -0.001620217 0.003236124 -0.001598816 11 1 0.002300679 -0.000566565 -0.002088716 12 1 0.001050554 -0.001632634 0.002277167 13 6 -0.002273144 -0.002272724 -0.000696062 14 1 -0.000621605 -0.000088144 0.003201109 15 6 0.001538789 0.001450908 0.005179539 16 1 -0.001592642 0.000425059 -0.004405435 17 6 0.003343774 -0.003192971 0.001025543 18 6 0.004282096 0.005639085 -0.001608241 19 8 -0.009659079 0.000510649 0.001752604 20 8 0.001730986 0.004162419 -0.001050253 21 8 0.002091985 -0.006167714 -0.001279501 22 1 -0.002948139 0.001219054 -0.002525798 23 1 0.000175500 -0.001348994 0.003224653 ------------------------------------------------------------------- Cartesian Forces: Max 0.009659079 RMS 0.002948737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005367283 RMS 0.001198038 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.55D-02 DEPred=-1.56D-02 R= 9.92D-01 SS= 1.41D+00 RLast= 8.97D-01 DXNew= 8.4853D-01 2.6918D+00 Trust test= 9.92D-01 RLast= 8.97D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00410 0.00479 0.00536 0.00643 0.00789 Eigenvalues --- 0.01002 0.01581 0.01999 0.02106 0.02927 Eigenvalues --- 0.03098 0.03770 0.04201 0.04370 0.04552 Eigenvalues --- 0.04977 0.05038 0.05079 0.05154 0.05457 Eigenvalues --- 0.05708 0.06441 0.07341 0.07572 0.07735 Eigenvalues --- 0.07947 0.08309 0.08980 0.09319 0.10627 Eigenvalues --- 0.12293 0.15719 0.15961 0.16194 0.18572 Eigenvalues --- 0.20814 0.23388 0.23818 0.24976 0.25033 Eigenvalues --- 0.25519 0.25849 0.26980 0.28141 0.28530 Eigenvalues --- 0.29074 0.29585 0.31068 0.34192 0.36934 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37237 0.37437 0.38083 Eigenvalues --- 0.51834 0.77289 0.80218 RFO step: Lambda=-6.88485023D-03 EMin= 4.09915898D-03 Quartic linear search produced a step of 0.63925. Iteration 1 RMS(Cart)= 0.06627996 RMS(Int)= 0.00671214 Iteration 2 RMS(Cart)= 0.00594542 RMS(Int)= 0.00241791 Iteration 3 RMS(Cart)= 0.00008853 RMS(Int)= 0.00241625 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00241625 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94167 -0.00199 -0.00407 -0.01159 -0.01716 2.92451 R2 2.95205 0.00099 0.01260 -0.00419 0.00822 2.96027 R3 2.88503 0.00019 -0.00122 -0.00308 -0.00255 2.88248 R4 2.06976 0.00023 0.00637 -0.00423 0.00214 2.07190 R5 2.99596 0.00051 -0.00929 0.00556 -0.00437 2.99158 R6 2.84919 0.00146 -0.00771 0.01725 0.00767 2.85687 R7 2.06280 0.00066 0.00846 -0.00365 0.00481 2.06761 R8 2.04958 -0.00009 0.00159 -0.00205 -0.00046 2.04912 R9 2.88689 -0.00328 -0.01560 -0.00401 -0.01950 2.86739 R10 2.54276 -0.00108 -0.00373 -0.00066 -0.00412 2.53864 R11 2.06508 -0.00017 0.00424 -0.00437 -0.00013 2.06495 R12 2.95541 0.00081 -0.00191 0.00168 0.00023 2.95564 R13 2.06843 0.00039 0.00715 -0.00405 0.00310 2.07152 R14 2.07037 0.00010 0.00609 -0.00459 0.00150 2.07187 R15 2.94287 -0.00030 -0.00369 0.00199 -0.00067 2.94219 R16 2.06587 0.00027 0.00463 -0.00288 0.00175 2.06762 R17 2.07334 -0.00003 0.00835 -0.00659 0.00176 2.07509 R18 2.95986 -0.00142 0.00959 -0.01078 -0.00103 2.95883 R19 2.06647 -0.00037 0.00478 -0.00554 -0.00077 2.06570 R20 2.86378 0.00029 -0.01492 0.00762 -0.00718 2.85661 R21 2.05044 -0.00018 0.00417 -0.00403 0.00014 2.05058 R22 2.68872 -0.00111 -0.01235 0.00394 -0.00719 2.68154 R23 2.29561 0.00429 -0.01451 0.01898 0.00446 2.30007 R24 2.70655 -0.00211 -0.01292 0.00407 -0.00973 2.69682 R25 2.29324 0.00537 -0.01480 0.02123 0.00643 2.29967 A1 1.90565 0.00136 0.01410 0.00899 0.02171 1.92735 A2 1.81572 0.00010 0.00636 0.00956 0.01155 1.82727 A3 1.98016 -0.00034 -0.00113 -0.01047 -0.01003 1.97013 A4 1.93405 -0.00108 0.00055 -0.00756 -0.00360 1.93046 A5 1.94868 -0.00082 -0.02040 -0.00960 -0.02979 1.91889 A6 1.87510 0.00079 0.00253 0.01011 0.01248 1.88758 A7 1.90360 -0.00083 -0.00821 -0.00090 -0.00971 1.89390 A8 1.83045 0.00061 0.01146 0.00820 0.01378 1.84423 A9 1.99292 -0.00016 0.00594 -0.01482 -0.00701 1.98592 A10 1.97593 -0.00002 -0.00305 -0.00020 0.00126 1.97718 A11 1.85194 0.00079 0.01334 0.00826 0.02111 1.87305 A12 1.91239 -0.00042 -0.02006 -0.00120 -0.02020 1.89219 A13 2.12139 0.00011 -0.00722 0.00410 -0.00225 2.11914 A14 2.17854 -0.00033 0.00157 -0.00505 -0.00259 2.17595 A15 1.98052 0.00029 0.00472 0.00660 0.00750 1.98801 A16 1.86947 -0.00020 0.01970 -0.00937 0.00984 1.87931 A17 1.93341 -0.00028 -0.01804 -0.00591 -0.02347 1.90994 A18 1.94531 -0.00133 -0.02803 -0.01781 -0.04695 1.89836 A19 1.96127 0.00032 0.01621 -0.00109 0.01521 1.97648 A20 1.83740 0.00059 0.00552 0.01897 0.02437 1.86176 A21 1.91493 0.00089 0.00679 0.01536 0.02056 1.93549 A22 1.83751 0.00028 0.01824 0.01271 0.03133 1.86884 A23 1.96827 -0.00016 -0.01242 -0.01330 -0.02451 1.94376 A24 1.91845 -0.00026 -0.00904 0.00313 -0.00869 1.90976 A25 1.87559 -0.00042 -0.01494 0.00338 -0.01162 1.86397 A26 1.90818 0.00041 -0.00089 0.01817 0.01850 1.92668 A27 1.95112 0.00017 0.01881 -0.02080 -0.00229 1.94883 A28 1.94246 0.00019 0.01188 -0.00765 0.00585 1.94830 A29 1.91828 0.00065 -0.00696 0.01707 0.00988 1.92817 A30 1.88489 0.00050 0.02017 0.00368 0.02120 1.90610 A31 1.87149 -0.00010 -0.00800 0.00041 -0.00810 1.86339 A32 1.96708 -0.00073 -0.02613 -0.01225 -0.03742 1.92966 A33 1.87853 -0.00051 0.00887 -0.00023 0.00854 1.88707 A34 1.78942 0.00073 0.00578 0.02436 0.02861 1.81803 A35 1.89343 0.00033 0.00324 0.01439 0.01907 1.91251 A36 1.91817 -0.00063 -0.02408 0.00564 -0.01863 1.89954 A37 1.97234 -0.00085 -0.00467 -0.02226 -0.02645 1.94589 A38 1.93215 -0.00054 0.01230 -0.02589 -0.01398 1.91818 A39 1.95090 0.00094 0.00603 0.00674 0.01272 1.96363 A40 2.00551 0.00050 0.01233 -0.00622 0.00241 2.00792 A41 2.17071 -0.00064 0.00229 -0.00434 -0.00106 2.16965 A42 2.10502 0.00021 -0.01537 0.01496 0.00057 2.10559 A43 1.91267 -0.00055 -0.00904 0.01123 -0.00626 1.90641 A44 2.24975 -0.00022 0.02200 -0.02046 0.00407 2.25382 A45 2.12075 0.00077 -0.01197 0.00976 0.00054 2.12129 A46 1.89548 -0.00091 0.00131 0.01741 0.00522 1.90070 A47 2.27262 -0.00070 0.01720 -0.02864 -0.00515 2.26747 A48 2.11505 0.00161 -0.01794 0.01079 -0.00071 2.11435 A49 1.90457 0.00182 0.03380 0.01577 0.03478 1.93936 D1 -0.10515 0.00101 0.01676 0.03828 0.05507 -0.05008 D2 -2.22667 0.00113 0.01805 0.03433 0.05091 -2.17577 D3 1.96296 0.00133 0.03174 0.03868 0.07057 2.03353 D4 1.96033 0.00046 0.02703 0.03884 0.06785 2.02818 D5 -0.16119 0.00057 0.02832 0.03488 0.06368 -0.09751 D6 -2.25474 0.00077 0.04201 0.03924 0.08334 -2.17140 D7 -2.29076 0.00129 0.03335 0.05158 0.08479 -2.20597 D8 1.87090 0.00140 0.03464 0.04762 0.08063 1.95152 D9 -0.22265 0.00160 0.04833 0.05198 0.10029 -0.12236 D10 1.04547 -0.00062 -0.02986 -0.02205 -0.05419 0.99128 D11 -3.09319 -0.00054 -0.00786 -0.03310 -0.04358 -3.13677 D12 -0.95570 -0.00052 -0.03384 -0.03006 -0.06422 -1.01992 D13 -0.94442 -0.00092 -0.04561 -0.03453 -0.07877 -1.02319 D14 1.20011 -0.00084 -0.02361 -0.04558 -0.06816 1.13194 D15 -2.94559 -0.00082 -0.04959 -0.04254 -0.08880 -3.03438 D16 -3.03394 -0.00064 -0.03533 -0.03584 -0.07269 -3.10663 D17 -0.88942 -0.00055 -0.01333 -0.04689 -0.06208 -0.95150 D18 1.24808 -0.00054 -0.03931 -0.04384 -0.08272 1.16536 D19 -0.04206 0.00129 0.02944 0.06754 0.09556 0.05350 D20 3.10515 0.00021 0.07069 -0.04281 0.02766 3.13280 D21 2.00380 0.00242 0.04957 0.07979 0.12587 2.12967 D22 -1.13218 0.00135 0.09083 -0.03056 0.05796 -1.07422 D23 -2.14633 0.00126 0.02633 0.06988 0.09504 -2.05128 D24 1.00088 0.00018 0.06759 -0.04047 0.02714 1.02802 D25 1.18530 -0.00055 -0.02211 -0.03322 -0.05419 1.13111 D26 -3.00761 -0.00101 -0.02309 -0.03980 -0.06066 -3.06827 D27 -0.86982 -0.00003 -0.02882 -0.01871 -0.04456 -0.91439 D28 -3.06724 -0.00034 -0.01504 -0.02375 -0.04266 -3.10989 D29 -0.97696 -0.00080 -0.01601 -0.03033 -0.04913 -1.02609 D30 1.16083 0.00018 -0.02175 -0.00924 -0.03303 1.12779 D31 -0.96910 -0.00035 -0.03266 -0.01986 -0.05284 -1.02194 D32 1.12118 -0.00081 -0.03363 -0.02644 -0.05931 1.06186 D33 -3.02422 0.00017 -0.03937 -0.00535 -0.04322 -3.06744 D34 0.31437 -0.00226 -0.07962 -0.12544 -0.20350 0.11088 D35 -2.81781 -0.00167 -0.10302 -0.07054 -0.17302 -2.99083 D36 -1.75905 -0.00163 -0.07533 -0.12944 -0.20118 -1.96022 D37 1.39195 -0.00104 -0.09873 -0.07454 -0.17070 1.22126 D38 2.46079 -0.00232 -0.07646 -0.13890 -0.21479 2.24599 D39 -0.67140 -0.00173 -0.09986 -0.08401 -0.18431 -0.85571 D40 2.01069 0.00190 0.08156 0.03218 0.11412 2.12481 D41 -0.11646 0.00219 0.08137 0.04656 0.12725 0.01079 D42 -2.20005 0.00057 0.06152 0.01668 0.07693 -2.12312 D43 -1.05506 0.00086 0.09687 -0.04558 0.05162 -1.00344 D44 3.10098 0.00115 0.09668 -0.03120 0.06475 -3.11745 D45 1.01739 -0.00047 0.07683 -0.06108 0.01443 1.03181 D46 -3.03470 -0.00108 -0.09713 -0.00464 -0.10284 -3.13754 D47 0.17367 -0.00224 -0.08077 -0.08070 -0.16192 0.01176 D48 0.02815 0.00003 -0.11333 0.07658 -0.03795 -0.00979 D49 -3.04666 -0.00114 -0.09697 0.00052 -0.09702 3.13950 D50 2.95776 0.00082 0.04772 0.06024 0.10666 3.06442 D51 -1.28551 0.00041 0.03464 0.06514 0.09852 -1.18699 D52 0.90446 0.00031 0.04307 0.03031 0.07157 0.97603 D53 0.93682 0.00138 0.03484 0.06932 0.10506 1.04188 D54 2.97674 0.00097 0.02175 0.07422 0.09693 3.07366 D55 -1.11648 0.00087 0.03019 0.03939 0.06998 -1.04650 D56 -1.17734 0.00019 0.00916 0.05132 0.05971 -1.11763 D57 0.86258 -0.00023 -0.00392 0.05622 0.05158 0.91415 D58 3.05254 -0.00033 0.00451 0.02139 0.02463 3.07717 D59 2.37813 -0.00164 -0.06219 -0.05650 -0.11874 2.25939 D60 -1.83444 -0.00122 -0.06907 -0.04983 -0.11873 -1.95317 D61 0.21028 -0.00119 -0.05083 -0.03860 -0.09007 0.12021 D62 0.36925 -0.00207 -0.07859 -0.08378 -0.16230 0.20695 D63 2.43987 -0.00165 -0.08548 -0.07710 -0.16230 2.27757 D64 -1.79860 -0.00162 -0.06723 -0.06587 -0.13363 -1.93223 D65 -1.70533 -0.00193 -0.07117 -0.08687 -0.15843 -1.86376 D66 0.36529 -0.00151 -0.07806 -0.08019 -0.15842 0.20686 D67 2.41000 -0.00148 -0.05981 -0.06897 -0.12976 2.28025 D68 -1.23834 0.00033 0.02617 0.03532 0.06250 -1.17584 D69 3.01041 -0.00009 0.02108 0.01432 0.03593 3.04634 D70 0.80683 -0.00024 0.00690 0.04348 0.04987 0.85670 D71 2.89187 0.00022 0.01344 0.05056 0.06518 2.95704 D72 0.85743 -0.00021 0.00836 0.02956 0.03861 0.89604 D73 -1.34615 -0.00036 -0.00582 0.05872 0.05255 -1.29360 D74 0.83191 0.00109 0.03307 0.05734 0.09104 0.92296 D75 -1.20252 0.00067 0.02798 0.03634 0.06447 -1.13804 D76 2.87708 0.00052 0.01380 0.06550 0.07842 2.95550 D77 0.96270 0.00037 0.09547 -0.05112 0.04294 1.00565 D78 -2.24293 0.00145 0.08022 0.02105 0.09959 -2.14334 D79 -1.00160 0.00015 0.09492 -0.06934 0.02657 -0.97503 D80 2.07595 0.00123 0.07967 0.00284 0.08322 2.15917 D81 3.06611 0.00098 0.08713 -0.02474 0.06258 3.12869 D82 -0.13953 0.00206 0.07188 0.04743 0.11922 -0.02030 D83 0.24454 -0.00239 -0.07599 -0.15019 -0.22899 0.01554 D84 -2.90218 -0.00141 -0.11500 -0.04958 -0.16718 -3.06936 D85 -0.35388 0.00300 0.09545 0.17457 0.27280 -0.08108 D86 2.77931 0.00246 0.11740 0.12531 0.24545 3.02477 Item Value Threshold Converged? Maximum Force 0.005367 0.000450 NO RMS Force 0.001198 0.000300 NO Maximum Displacement 0.392169 0.001800 NO RMS Displacement 0.068139 0.001200 NO Predicted change in Energy=-7.571109D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.032212 0.812628 -0.779081 2 6 0 -0.042962 -0.733895 -0.835307 3 6 0 2.441184 0.750940 -0.499225 4 1 0 3.244658 1.396405 -0.836290 5 6 0 1.165606 1.319730 0.093857 6 1 0 1.154835 2.411912 0.126533 7 6 0 1.031420 0.717284 1.530984 8 1 0 1.921683 1.023209 2.092683 9 1 0 0.165209 1.132967 2.059140 10 6 0 0.956371 -0.834987 1.436691 11 1 0 1.671395 -1.315068 2.111526 12 1 0 -0.041234 -1.189722 1.727821 13 6 0 1.216735 -1.274428 -0.043396 14 1 0 1.267777 -2.362505 -0.135012 15 6 0 2.456424 -0.590348 -0.572826 16 1 0 3.282270 -1.171832 -0.969482 17 6 0 0.137384 1.251403 -2.230076 18 6 0 -0.022717 -1.089140 -2.304626 19 8 0 0.147563 0.105338 -3.066744 20 8 0 0.193803 2.376571 -2.690789 21 8 0 -0.162547 -2.168489 -2.849030 22 1 0 -0.930701 -1.185748 -0.382677 23 1 0 -0.972869 1.232078 -0.403148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547583 0.000000 3 C 2.489942 2.913532 0.000000 4 H 3.328955 3.917477 1.084346 0.000000 5 C 1.566505 2.557607 1.517356 2.278927 0.000000 6 H 2.187904 3.500851 2.192052 2.515082 1.092724 7 C 2.544957 2.976501 2.471906 3.311134 1.564060 8 H 3.479810 3.939590 2.657442 3.235493 2.157518 9 H 2.863057 3.450556 3.445467 4.235082 2.213146 10 C 2.932845 2.484122 2.909916 3.921965 2.547506 11 H 3.973031 3.458411 3.417161 4.303123 3.356929 12 H 3.208433 2.603345 3.858536 4.905079 3.228567 13 C 2.541044 1.583078 2.410222 3.445939 2.598289 14 H 3.490884 2.204727 3.347100 4.304562 3.690755 15 C 2.864295 2.517227 1.343392 2.153582 2.399807 16 H 3.867832 3.356629 2.150726 2.571964 3.437854 17 C 1.525343 2.432964 2.924689 3.408639 2.542159 18 C 2.438052 1.511789 3.565975 4.360009 3.601039 19 O 2.401246 2.391636 3.502807 4.029117 3.535613 20 O 2.480247 3.629583 3.535018 3.702379 3.132981 21 O 3.631630 2.475366 4.563339 5.326221 4.753129 22 H 2.226640 1.094133 3.890239 4.930203 3.301364 23 H 1.096403 2.217327 3.449128 4.242893 2.197218 6 7 8 9 10 6 H 0.000000 7 C 2.204423 0.000000 8 H 2.526321 1.096203 0.000000 9 H 2.519927 1.096386 1.760219 0.000000 10 C 3.506887 1.556943 2.194321 2.210480 0.000000 11 H 4.254106 2.208405 2.351710 2.874755 1.094139 12 H 4.119037 2.196817 2.980474 2.355265 1.098093 13 C 3.690773 2.545571 3.215418 3.364805 1.565744 14 H 4.782909 3.509489 4.105274 4.271801 2.213715 15 C 3.346162 2.857718 3.161400 3.891879 2.519557 16 H 4.309345 3.858422 4.005778 4.919423 3.363472 17 C 2.817019 3.902584 4.682098 4.290942 4.297551 18 C 4.422050 4.368785 5.251574 4.900564 3.875649 19 O 4.065944 4.721736 5.532601 5.227909 4.671115 20 O 2.976934 4.612831 5.262961 4.910112 5.285046 21 O 5.618678 5.379384 6.241111 5.924286 4.625755 22 H 4.189500 3.336698 4.375270 3.541176 2.644650 23 H 2.489918 2.832500 3.827692 2.714389 3.373386 11 12 13 14 15 11 H 0.000000 12 H 1.759556 0.000000 13 C 2.202738 2.174136 0.000000 14 H 2.511367 2.561069 1.093120 0.000000 15 C 2.889158 3.448263 1.511651 2.178326 0.000000 16 H 3.479662 4.280355 2.265965 2.484396 1.085119 17 C 5.271572 4.653594 3.510896 4.327518 3.393593 18 C 4.735341 4.033743 2.585292 2.827377 3.064973 19 O 5.581586 4.969978 3.491063 3.992516 3.469070 20 O 6.234879 5.683115 4.624378 5.490379 4.290435 21 O 5.357125 4.681908 3.251668 3.073982 3.811908 22 H 3.606754 2.290277 2.175881 2.505874 3.444310 23 H 4.450131 3.357690 3.347590 4.244222 3.887168 16 17 18 19 20 16 H 0.000000 17 C 4.165510 0.000000 18 C 3.565443 2.347196 0.000000 19 O 3.981968 1.419007 1.427094 0.000000 20 O 5.009261 1.217145 3.493874 2.302603 0.000000 21 O 4.048801 3.488369 1.216931 2.305180 4.561753 22 H 4.253664 3.239350 2.127829 3.167613 4.391128 23 H 4.919932 2.137920 3.147453 3.101557 2.811457 21 22 23 21 O 0.000000 22 H 2.763827 0.000000 23 H 4.266476 2.418280 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 -0.102803 -0.712420 -0.816111 2 6 0 -0.176107 0.829140 -0.701081 3 6 0 1.025701 -0.789844 1.402063 4 1 0 0.998768 -1.493507 2.226648 5 6 0 1.140134 -1.260459 -0.035920 6 1 0 1.178880 -2.348273 -0.131863 7 6 0 2.432348 -0.602381 -0.621922 8 1 0 3.273802 -0.941872 -0.006810 9 1 0 2.627821 -0.947048 -1.644203 10 6 0 2.300791 0.947475 -0.553307 11 1 0 3.178181 1.406494 -0.087875 12 1 0 2.219823 1.371192 -1.563117 13 6 0 1.001209 1.319755 0.236661 14 1 0 0.921430 2.399046 0.390537 15 6 0 0.947477 0.544817 1.533454 16 1 0 0.859189 1.061799 2.483411 17 6 0 -1.397375 -1.209816 -0.181013 18 6 0 -1.548864 1.132210 -0.145031 19 8 0 -2.189834 -0.095633 0.198707 20 8 0 -1.796760 -2.351399 -0.044178 21 8 0 -2.119486 2.198811 -0.012082 22 1 0 -0.068378 1.348654 -1.657965 23 1 0 -0.075939 -1.061567 -1.855089 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2586906 0.8820905 0.6505159 Standard basis: 6-31G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 326 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.1382076940 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.563557167 A.U. after 15 cycles Convg = 0.8416D-08 -V/T = 2.0056 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 0.001833682 0.001230720 -0.001683299 2 6 0.004963599 -0.002025477 0.004698051 3 6 -0.001619447 0.000807475 -0.001561015 4 1 0.000400973 -0.000237614 0.000129796 5 6 0.000528679 0.000521790 0.003238291 6 1 0.001026412 -0.000322889 -0.000952026 7 6 0.002092998 0.000830979 0.000398084 8 1 -0.001287702 -0.000138228 0.000735115 9 1 -0.001387636 -0.000382072 -0.001715023 10 6 -0.001435159 -0.000393092 -0.000739150 11 1 0.001499035 0.000774548 -0.001124788 12 1 0.000783854 -0.000375180 0.000857857 13 6 -0.004956853 -0.001279077 -0.000604790 14 1 -0.000636835 0.000360555 0.000261374 15 6 0.003050084 -0.001566496 0.000511764 16 1 0.000152930 0.000550042 -0.000164692 17 6 -0.008831239 -0.002692485 0.000293252 18 6 -0.002580962 0.005281728 -0.003192835 19 8 0.000875110 -0.001236823 -0.000280802 20 8 0.003539918 0.000590203 0.000307975 21 8 0.002961801 -0.000928661 0.001008504 22 1 -0.001305792 0.001196516 -0.000790730 23 1 0.000332549 -0.000566460 0.000369086 ------------------------------------------------------------------- Cartesian Forces: Max 0.008831239 RMS 0.002079404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002423689 RMS 0.000705601 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -7.01D-03 DEPred=-7.57D-03 R= 9.26D-01 SS= 1.41D+00 RLast= 1.00D+00 DXNew= 1.4270D+00 3.0023D+00 Trust test= 9.26D-01 RLast= 1.00D+00 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00321 0.00405 0.00523 0.00618 0.00993 Eigenvalues --- 0.01139 0.01651 0.01996 0.02073 0.02897 Eigenvalues --- 0.03105 0.03741 0.04261 0.04454 0.04644 Eigenvalues --- 0.04920 0.04962 0.04987 0.05050 0.05404 Eigenvalues --- 0.05653 0.06415 0.07433 0.07733 0.07790 Eigenvalues --- 0.08141 0.08180 0.08854 0.09390 0.10605 Eigenvalues --- 0.12253 0.15956 0.16012 0.16244 0.18746 Eigenvalues --- 0.21210 0.23340 0.23831 0.24967 0.25089 Eigenvalues --- 0.25632 0.25812 0.26923 0.28306 0.28683 Eigenvalues --- 0.29096 0.29536 0.31035 0.34210 0.36988 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37241 0.37494 0.38265 Eigenvalues --- 0.51889 0.77302 0.80229 RFO step: Lambda=-4.56143372D-03 EMin= 3.21319438D-03 Quartic linear search produced a step of 0.35825. Iteration 1 RMS(Cart)= 0.05536458 RMS(Int)= 0.00878776 Iteration 2 RMS(Cart)= 0.00725937 RMS(Int)= 0.00185684 Iteration 3 RMS(Cart)= 0.00012518 RMS(Int)= 0.00185144 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00185144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92451 -0.00048 -0.00615 -0.00013 -0.00731 2.91719 R2 2.96027 0.00092 0.00294 0.00337 0.00632 2.96659 R3 2.88248 -0.00072 -0.00091 -0.00383 -0.00313 2.87935 R4 2.07190 -0.00038 0.00077 -0.00076 0.00000 2.07191 R5 2.99158 -0.00242 -0.00157 -0.00765 -0.00934 2.98224 R6 2.85687 0.00133 0.00275 0.00769 0.00839 2.86525 R7 2.06761 0.00024 0.00172 0.00075 0.00247 2.07009 R8 2.04912 0.00011 -0.00016 0.00092 0.00075 2.04987 R9 2.86739 0.00018 -0.00699 0.00334 -0.00369 2.86370 R10 2.53864 0.00080 -0.00147 0.00321 0.00167 2.54031 R11 2.06495 -0.00036 -0.00005 -0.00062 -0.00067 2.06428 R12 2.95564 -0.00070 0.00008 -0.00229 -0.00194 2.95370 R13 2.07152 -0.00071 0.00111 -0.00195 -0.00084 2.07068 R14 2.07187 0.00013 0.00054 0.00087 0.00141 2.07328 R15 2.94219 0.00028 -0.00024 0.00296 0.00298 2.94518 R16 2.06762 -0.00006 0.00063 0.00048 0.00110 2.06873 R17 2.07509 -0.00036 0.00063 -0.00107 -0.00045 2.07465 R18 2.95883 -0.00080 -0.00037 -0.00230 -0.00277 2.95606 R19 2.06570 -0.00041 -0.00027 -0.00093 -0.00120 2.06450 R20 2.85661 0.00185 -0.00257 0.00787 0.00528 2.86189 R21 2.05058 -0.00012 0.00005 -0.00032 -0.00027 2.05030 R22 2.68154 -0.00044 -0.00257 -0.00194 -0.00275 2.67879 R23 2.30007 0.00059 0.00160 0.00194 0.00354 2.30361 R24 2.69682 -0.00214 -0.00349 -0.00732 -0.01118 2.68563 R25 2.29967 0.00004 0.00230 0.00131 0.00362 2.30328 A1 1.92735 -0.00060 0.00778 -0.00505 0.00157 1.92892 A2 1.82727 -0.00029 0.00414 0.00146 0.00593 1.83320 A3 1.97013 0.00029 -0.00359 -0.00033 -0.00402 1.96611 A4 1.93046 0.00101 -0.00129 0.01603 0.01512 1.94558 A5 1.91889 -0.00005 -0.01067 -0.00339 -0.01360 1.90530 A6 1.88758 -0.00034 0.00447 -0.00789 -0.00363 1.88395 A7 1.89390 0.00115 -0.00348 0.00888 0.00511 1.89901 A8 1.84423 -0.00113 0.00494 -0.00663 -0.00331 1.84092 A9 1.98592 -0.00035 -0.00251 -0.00712 -0.00940 1.97652 A10 1.97718 -0.00006 0.00045 -0.00817 -0.00614 1.97104 A11 1.87305 -0.00021 0.00756 0.00938 0.01699 1.89004 A12 1.89219 0.00059 -0.00724 0.00286 -0.00433 1.88786 A13 2.11914 0.00019 -0.00081 -0.00004 -0.00138 2.11776 A14 2.17595 -0.00056 -0.00093 -0.00502 -0.00648 2.16947 A15 1.98801 0.00037 0.00269 0.00534 0.00747 1.99548 A16 1.87931 -0.00006 0.00353 0.00211 0.00593 1.88525 A17 1.90994 0.00018 -0.00841 0.00137 -0.00650 1.90345 A18 1.89836 -0.00062 -0.01682 -0.01651 -0.03398 1.86438 A19 1.97648 -0.00043 0.00545 -0.00688 -0.00202 1.97446 A20 1.86176 0.00043 0.00873 0.01264 0.02136 1.88312 A21 1.93549 0.00047 0.00737 0.00665 0.01349 1.94898 A22 1.86884 0.00035 0.01122 0.01179 0.02315 1.89198 A23 1.94376 -0.00039 -0.00878 -0.01472 -0.02314 1.92062 A24 1.90976 -0.00005 -0.00311 0.00194 -0.00270 1.90707 A25 1.86397 0.00024 -0.00416 0.00613 0.00210 1.86607 A26 1.92668 -0.00010 0.00663 0.00512 0.01240 1.93909 A27 1.94883 -0.00003 -0.00082 -0.00917 -0.01059 1.93824 A28 1.94830 -0.00030 0.00209 -0.00813 -0.00516 1.94314 A29 1.92817 -0.00001 0.00354 0.00536 0.00862 1.93679 A30 1.90610 0.00038 0.00760 0.00261 0.00864 1.91474 A31 1.86339 0.00028 -0.00290 0.00344 0.00037 1.86375 A32 1.92966 -0.00021 -0.01341 -0.01016 -0.02298 1.90669 A33 1.88707 -0.00014 0.00306 0.00735 0.01043 1.89749 A34 1.81803 -0.00048 0.01025 0.01567 0.02480 1.84283 A35 1.91251 0.00022 0.00683 0.00126 0.00883 1.92134 A36 1.89954 0.00029 -0.00668 -0.00153 -0.00793 1.89161 A37 1.94589 0.00016 -0.00948 -0.00203 -0.01138 1.93451 A38 1.91818 -0.00007 -0.00501 -0.01374 -0.01850 1.89967 A39 1.96363 -0.00013 0.00456 0.00146 0.00547 1.96910 A40 2.00792 -0.00076 0.00086 -0.00559 -0.00510 2.00282 A41 2.16965 -0.00020 -0.00038 -0.00217 -0.00295 2.16669 A42 2.10559 0.00097 0.00020 0.00787 0.00767 2.11326 A43 1.90641 0.00142 -0.00224 0.00868 -0.00265 1.90376 A44 2.25382 -0.00084 0.00146 0.00127 -0.00969 2.24413 A45 2.12129 -0.00043 0.00019 0.00638 -0.00650 2.11478 A46 1.90070 0.00149 0.00187 0.00806 0.00204 1.90274 A47 2.26747 -0.00186 -0.00185 -0.00760 -0.01230 2.25517 A48 2.11435 0.00040 -0.00025 0.00601 0.00248 2.11683 A49 1.93936 -0.00146 0.01246 -0.01005 0.00326 1.94262 D1 -0.05008 -0.00006 0.01973 0.03154 0.05112 0.00104 D2 -2.17577 0.00003 0.01824 0.04020 0.05753 -2.11824 D3 2.03353 0.00025 0.02528 0.04504 0.07015 2.10368 D4 2.02818 0.00067 0.02431 0.04876 0.07333 2.10151 D5 -0.09751 0.00076 0.02281 0.05742 0.07974 -0.01777 D6 -2.17140 0.00098 0.02986 0.06226 0.09236 -2.07904 D7 -2.20597 0.00024 0.03038 0.04000 0.07051 -2.13546 D8 1.95152 0.00033 0.02888 0.04867 0.07692 2.02845 D9 -0.12236 0.00055 0.03593 0.05351 0.08955 -0.03282 D10 0.99128 0.00006 -0.01941 -0.02260 -0.04182 0.94946 D11 -3.13677 -0.00039 -0.01561 -0.02885 -0.04455 3.10186 D12 -1.01992 -0.00009 -0.02301 -0.03009 -0.05245 -1.07237 D13 -1.02319 0.00016 -0.02822 -0.03086 -0.05917 -1.08236 D14 1.13194 -0.00029 -0.02442 -0.03712 -0.06190 1.07005 D15 -3.03438 0.00001 -0.03181 -0.03835 -0.06979 -3.10418 D16 -3.10663 -0.00003 -0.02604 -0.02900 -0.05539 3.12117 D17 -0.95150 -0.00048 -0.02224 -0.03525 -0.05812 -1.00961 D18 1.16536 -0.00018 -0.02963 -0.03649 -0.06601 1.09935 D19 0.05350 -0.00095 0.03423 -0.10167 -0.06758 -0.01408 D20 3.13280 0.00178 0.00991 0.20343 0.21244 -2.93795 D21 2.12967 -0.00130 0.04509 -0.09866 -0.05434 2.07533 D22 -1.07422 0.00143 0.02077 0.20644 0.22568 -0.84854 D23 -2.05128 -0.00096 0.03405 -0.09814 -0.06426 -2.11554 D24 1.02802 0.00177 0.00972 0.20696 0.21576 1.24378 D25 1.13111 -0.00007 -0.01941 -0.02891 -0.04827 1.08284 D26 -3.06827 -0.00004 -0.02173 -0.02204 -0.04317 -3.11144 D27 -0.91439 0.00013 -0.01596 -0.02042 -0.03589 -0.95028 D28 -3.10989 -0.00075 -0.01528 -0.03619 -0.05271 3.12058 D29 -1.02609 -0.00072 -0.01760 -0.02932 -0.04761 -1.07370 D30 1.12779 -0.00056 -0.01183 -0.02770 -0.04033 1.08747 D31 -1.02194 -0.00020 -0.01893 -0.03125 -0.05041 -1.07235 D32 1.06186 -0.00017 -0.02125 -0.02438 -0.04531 1.01655 D33 -3.06744 0.00000 -0.01548 -0.02276 -0.03803 -3.10547 D34 0.11088 -0.00009 -0.07290 0.00564 -0.06684 0.04403 D35 -2.99083 -0.00124 -0.06198 -0.18587 -0.24708 3.04528 D36 -1.96022 -0.00074 -0.07207 0.00360 -0.06757 -2.02780 D37 1.22126 -0.00188 -0.06115 -0.18792 -0.24781 0.97345 D38 2.24599 -0.00084 -0.07695 -0.00503 -0.08211 2.16388 D39 -0.85571 -0.00198 -0.06603 -0.19654 -0.26235 -1.11806 D40 2.12481 0.00033 0.04088 0.00806 0.04927 2.17407 D41 0.01079 0.00041 0.04559 0.00921 0.05461 0.06540 D42 -2.12312 -0.00021 0.02756 -0.00365 0.02355 -2.09958 D43 -1.00344 0.00001 0.01849 -0.01448 0.00416 -0.99928 D44 -3.11745 0.00010 0.02320 -0.01332 0.00950 -3.10795 D45 1.03181 -0.00052 0.00517 -0.02618 -0.02156 1.01025 D46 -3.13754 0.00021 -0.03684 0.00446 -0.03264 3.11300 D47 0.01176 -0.00020 -0.05801 -0.01292 -0.07088 -0.05912 D48 -0.00979 0.00054 -0.01359 0.02789 0.01404 0.00425 D49 3.13950 0.00014 -0.03476 0.01052 -0.02419 3.11531 D50 3.06442 0.00013 0.03821 0.04773 0.08546 -3.13330 D51 -1.18699 0.00042 0.03529 0.05413 0.08882 -1.09816 D52 0.97603 0.00008 0.02564 0.03369 0.05827 1.03431 D53 1.04188 0.00029 0.03764 0.04687 0.08476 1.12664 D54 3.07366 0.00058 0.03472 0.05327 0.08812 -3.12140 D55 -1.04650 0.00024 0.02507 0.03283 0.05757 -0.98894 D56 -1.11763 0.00025 0.02139 0.04294 0.06400 -1.05363 D57 0.91415 0.00054 0.01848 0.04934 0.06736 0.98151 D58 3.07717 0.00019 0.00882 0.02890 0.03681 3.11398 D59 2.25939 -0.00049 -0.04254 -0.05383 -0.09634 2.16305 D60 -1.95317 -0.00034 -0.04254 -0.05122 -0.09356 -2.04674 D61 0.12021 -0.00029 -0.03227 -0.03737 -0.06985 0.05036 D62 0.20695 -0.00083 -0.05815 -0.07242 -0.13063 0.07632 D63 2.27757 -0.00068 -0.05814 -0.06981 -0.12785 2.14972 D64 -1.93223 -0.00063 -0.04787 -0.05595 -0.10414 -2.03637 D65 -1.86376 -0.00105 -0.05676 -0.07758 -0.13453 -1.99829 D66 0.20686 -0.00090 -0.05676 -0.07497 -0.13175 0.07511 D67 2.28025 -0.00085 -0.04649 -0.06111 -0.10804 2.17221 D68 -1.17584 0.00024 0.02239 0.03473 0.05795 -1.11789 D69 3.04634 0.00019 0.01287 0.02514 0.03876 3.08511 D70 0.85670 0.00029 0.01787 0.03491 0.05304 0.90974 D71 2.95704 0.00050 0.02335 0.04990 0.07371 3.03075 D72 0.89604 0.00045 0.01383 0.04031 0.05452 0.95056 D73 -1.29360 0.00055 0.01883 0.05008 0.06880 -1.22480 D74 0.92296 0.00036 0.03262 0.04710 0.08000 1.00296 D75 -1.13804 0.00031 0.02310 0.03751 0.06081 -1.07723 D76 2.95550 0.00041 0.02809 0.04728 0.07509 3.03059 D77 1.00565 -0.00062 0.01538 -0.01790 -0.00303 1.00262 D78 -2.14334 -0.00024 0.03568 -0.00127 0.03387 -2.10947 D79 -0.97503 -0.00017 0.00952 -0.02841 -0.01842 -0.99344 D80 2.15917 0.00021 0.02981 -0.01178 0.01848 2.17765 D81 3.12869 -0.00023 0.02242 -0.01642 0.00619 3.13488 D82 -0.02030 0.00015 0.04271 0.00022 0.04309 0.02279 D83 0.01554 0.00094 -0.08204 0.11111 0.02812 0.04367 D84 -3.06936 -0.00152 -0.05989 -0.16631 -0.22722 2.98660 D85 -0.08108 -0.00052 0.09773 -0.07288 0.02547 -0.05562 D86 3.02477 0.00044 0.08793 0.09836 0.18838 -3.07004 Item Value Threshold Converged? Maximum Force 0.002424 0.000450 NO RMS Force 0.000706 0.000300 NO Maximum Displacement 0.471361 0.001800 NO RMS Displacement 0.059619 0.001200 NO Predicted change in Energy=-3.676570D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.049168 0.812707 -0.759407 2 6 0 -0.061136 -0.729139 -0.834334 3 6 0 2.434666 0.711067 -0.529808 4 1 0 3.260633 1.334693 -0.854679 5 6 0 1.182614 1.313527 0.075052 6 1 0 1.190650 2.405860 0.078675 7 6 0 1.018426 0.732807 1.516882 8 1 0 1.862932 1.074596 2.125714 9 1 0 0.107940 1.131476 1.981402 10 6 0 0.973775 -0.823299 1.442541 11 1 0 1.746060 -1.274496 2.073743 12 1 0 0.008803 -1.206176 1.799645 13 6 0 1.181317 -1.286863 -0.036988 14 1 0 1.210374 -2.377008 -0.102259 15 6 0 2.432686 -0.632125 -0.583745 16 1 0 3.236444 -1.225766 -1.006512 17 6 0 0.032032 1.278191 -2.207974 18 6 0 -0.012631 -1.062771 -2.312604 19 8 0 0.083981 0.144093 -3.056841 20 8 0 0.259129 2.397041 -2.635305 21 8 0 0.086887 -2.150103 -2.854259 22 1 0 -0.968518 -1.175446 -0.413072 23 1 0 -0.968819 1.221442 -0.324342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543712 0.000000 3 C 2.496492 2.897578 0.000000 4 H 3.352063 3.910751 1.084746 0.000000 5 C 1.569850 2.558590 1.515402 2.276622 0.000000 6 H 2.185787 3.496966 2.188641 2.510653 1.092369 7 C 2.515478 2.971693 2.489005 3.318744 1.563031 8 H 3.471114 3.964515 2.740589 3.302114 2.173738 9 H 2.763753 3.379178 3.449140 4.245483 2.195960 10 C 2.927713 2.502812 2.894588 3.894081 2.545519 11 H 3.950443 3.467028 3.345910 4.204456 3.318147 12 H 3.260061 2.677741 3.871302 4.906715 3.271232 13 C 2.538539 1.578134 2.409456 3.444522 2.602803 14 H 3.491787 2.206387 3.349313 4.306556 3.694896 15 C 2.877151 2.508258 1.344276 2.151110 2.404632 16 H 3.874490 3.339209 2.149748 2.565071 3.440349 17 C 1.523684 2.434120 2.985049 3.501209 2.556813 18 C 2.435400 1.516227 3.509149 4.311338 3.574395 19 O 2.396450 2.392306 3.497581 4.044523 3.518995 20 O 2.474703 3.622026 3.465341 3.648046 3.061513 21 O 3.631137 2.474095 4.370518 5.120038 4.666713 22 H 2.217635 1.095442 3.892842 4.937766 3.325751 23 H 1.096406 2.211051 3.447667 4.264077 2.190128 6 7 8 9 10 6 H 0.000000 7 C 2.212963 0.000000 8 H 2.532705 1.095759 0.000000 9 H 2.533117 1.097133 1.761834 0.000000 10 C 3.512069 1.558521 2.204389 2.204809 0.000000 11 H 4.223008 2.206539 2.352572 2.912158 1.094723 12 H 4.171967 2.204303 2.957370 2.346802 1.097857 13 C 3.694546 2.553451 3.273892 3.327822 1.564280 14 H 4.786330 3.511326 4.159720 4.226874 2.203724 15 C 3.348255 2.876770 3.252489 3.885192 2.504158 16 H 4.307158 3.888847 4.121776 4.926637 3.358499 17 C 2.800499 3.891653 4.708980 4.192631 4.316179 18 C 4.381495 4.353405 5.271123 4.823665 3.889918 19 O 4.021414 4.705179 5.557821 5.134139 4.687432 20 O 2.869407 4.537274 5.195031 4.789415 5.245011 21 O 5.529665 5.318440 6.192992 5.844041 4.583609 22 H 4.210650 3.363643 4.418736 3.494875 2.709208 23 H 2.495711 2.752819 3.747420 2.546362 3.328140 11 12 13 14 15 11 H 0.000000 12 H 1.760074 0.000000 13 C 2.185011 2.180486 0.000000 14 H 2.497494 2.536111 1.092484 0.000000 15 C 2.818926 3.447506 1.514447 2.184146 0.000000 16 H 3.422220 4.276981 2.273160 2.499599 1.084974 17 C 5.271357 4.715255 3.551555 4.379841 3.471393 18 C 4.730524 4.114804 2.579565 2.847558 3.025555 19 O 5.576540 5.041263 3.517285 4.044041 3.497876 20 O 6.153559 5.719669 4.601395 5.487508 4.255479 21 O 5.273021 4.749307 3.143243 2.981143 3.600314 22 H 3.682797 2.419135 2.185325 2.507574 3.448553 23 H 4.398987 3.370519 3.316211 4.212725 3.882427 16 17 18 19 20 16 H 0.000000 17 C 4.240468 0.000000 18 C 3.505557 2.343725 0.000000 19 O 4.002297 1.417552 1.421177 0.000000 20 O 4.964081 1.219020 3.485440 2.298727 0.000000 21 O 3.766733 3.489111 1.218845 2.303124 4.555670 22 H 4.246929 3.200486 2.129469 3.136630 4.382705 23 H 4.913087 2.133774 3.175706 3.120195 2.868874 21 22 23 21 O 0.000000 22 H 2.832531 0.000000 23 H 4.345378 2.398530 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 -0.101808 -0.742368 -0.813337 2 6 0 -0.154611 0.799767 -0.767754 3 6 0 0.946460 -0.702248 1.452054 4 1 0 0.907662 -1.343546 2.326071 5 6 0 1.089301 -1.278158 0.057648 6 1 0 1.079954 -2.370368 0.041485 7 6 0 2.401316 -0.702926 -0.567485 8 1 0 3.252571 -1.068927 0.017404 9 1 0 2.528994 -1.082458 -1.588931 10 6 0 2.338340 0.854251 -0.552595 11 1 0 3.197744 1.282589 -0.026884 12 1 0 2.357631 1.258027 -1.573321 13 6 0 1.020064 1.322170 0.147528 14 1 0 0.983690 2.411692 0.219219 15 6 0 0.913967 0.640919 1.495930 16 1 0 0.792707 1.217673 2.406874 17 6 0 -1.446289 -1.200353 -0.261762 18 6 0 -1.526712 1.141630 -0.220567 19 8 0 -2.212805 -0.062405 0.094584 20 8 0 -1.788875 -2.321592 0.072106 21 8 0 -1.988485 2.229700 0.076843 22 1 0 -0.054708 1.265149 -1.754381 23 1 0 -0.005094 -1.131553 -1.833772 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2571757 0.8968466 0.6594090 Standard basis: 6-31G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 326 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.9397313103 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.562927231 A.U. after 15 cycles Convg = 0.9156D-08 -V/T = 2.0056 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 -0.009193641 0.004159076 -0.001820228 2 6 -0.002188536 -0.003025258 0.004005267 3 6 0.001398564 -0.000094092 0.002256661 4 1 -0.000805280 -0.000049636 -0.001458629 5 6 -0.001455208 -0.000397362 -0.000499563 6 1 0.000951132 -0.000315693 0.000172685 7 6 -0.000063317 0.001029633 -0.000219375 8 1 -0.000539279 -0.000683308 -0.000282670 9 1 -0.000300804 -0.000026295 -0.000584662 10 6 -0.000708106 -0.001331611 -0.000039475 11 1 0.000541929 0.000720069 -0.000574682 12 1 0.000278202 0.000441599 0.000372699 13 6 -0.002144021 -0.000017282 -0.001325961 14 1 -0.000492876 0.000300817 -0.001232564 15 6 0.000522956 -0.000308834 -0.002153829 16 1 0.000499996 0.000065977 0.001329685 17 6 0.023454197 -0.001841165 0.003393189 18 6 0.015738117 -0.000117620 -0.000104577 19 8 -0.009950220 -0.000677937 -0.003665245 20 8 -0.009621232 0.000663524 -0.000854437 21 8 -0.005771355 0.001313842 0.000420401 22 1 -0.000442940 0.000970636 0.000973800 23 1 0.000291722 -0.000779081 0.001891512 ------------------------------------------------------------------- Cartesian Forces: Max 0.023454197 RMS 0.004223618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005481789 RMS 0.001219332 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 4 DE= 6.30D-04 DEPred=-3.68D-03 R=-1.71D-01 Trust test=-1.71D-01 RLast= 8.77D-01 DXMaxT set to 7.14D-01 ITU= -1 1 1 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.55352. Iteration 1 RMS(Cart)= 0.03318703 RMS(Int)= 0.00139912 Iteration 2 RMS(Cart)= 0.00136350 RMS(Int)= 0.00045158 Iteration 3 RMS(Cart)= 0.00000209 RMS(Int)= 0.00045158 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91719 0.00047 0.00405 0.00000 0.00421 2.92140 R2 2.96659 -0.00113 -0.00350 0.00000 -0.00353 2.96306 R3 2.87935 -0.00024 0.00174 0.00000 0.00145 2.88080 R4 2.07191 0.00022 0.00000 0.00000 0.00000 2.07190 R5 2.98224 -0.00354 0.00517 0.00000 0.00518 2.98742 R6 2.86525 0.00101 -0.00464 0.00000 -0.00426 2.86099 R7 2.07009 0.00035 -0.00137 0.00000 -0.00137 2.06872 R8 2.04987 -0.00021 -0.00042 0.00000 -0.00042 2.04945 R9 2.86370 0.00083 0.00204 0.00000 0.00205 2.86575 R10 2.54031 0.00054 -0.00092 0.00000 -0.00091 2.53941 R11 2.06428 -0.00031 0.00037 0.00000 0.00037 2.06465 R12 2.95370 -0.00097 0.00108 0.00000 0.00104 2.95475 R13 2.07068 -0.00078 0.00046 0.00000 0.00046 2.07115 R14 2.07328 -0.00001 -0.00078 0.00000 -0.00078 2.07250 R15 2.94518 0.00030 -0.00165 0.00000 -0.00163 2.94355 R16 2.06873 -0.00024 -0.00061 0.00000 -0.00061 2.06812 R17 2.07465 -0.00028 0.00025 0.00000 0.00025 2.07490 R18 2.95606 -0.00013 0.00153 0.00000 0.00158 2.95764 R19 2.06450 -0.00024 0.00067 0.00000 0.00067 2.06516 R20 2.86189 0.00089 -0.00292 0.00000 -0.00292 2.85897 R21 2.05030 -0.00018 0.00015 0.00000 0.00015 2.05045 R22 2.67879 0.00142 0.00152 0.00000 0.00117 2.67996 R23 2.30361 -0.00088 -0.00196 0.00000 -0.00196 2.30165 R24 2.68563 0.00010 0.00619 0.00000 0.00622 2.69186 R25 2.30328 -0.00183 -0.00200 0.00000 -0.00200 2.30128 A1 1.92892 -0.00051 -0.00087 0.00000 -0.00064 1.92829 A2 1.83320 0.00009 -0.00328 0.00000 -0.00365 1.82954 A3 1.96611 -0.00052 0.00222 0.00000 0.00230 1.96842 A4 1.94558 -0.00049 -0.00837 0.00000 -0.00824 1.93734 A5 1.90530 0.00035 0.00753 0.00000 0.00741 1.91271 A6 1.88395 0.00108 0.00201 0.00000 0.00210 1.88605 A7 1.89901 0.00115 -0.00283 0.00000 -0.00278 1.89623 A8 1.84092 -0.00067 0.00183 0.00000 0.00182 1.84274 A9 1.97652 -0.00082 0.00520 0.00000 0.00525 1.98177 A10 1.97104 -0.00064 0.00340 0.00000 0.00335 1.97439 A11 1.89004 0.00014 -0.00941 0.00000 -0.00946 1.88058 A12 1.88786 0.00078 0.00240 0.00000 0.00244 1.89030 A13 2.11776 -0.00008 0.00076 0.00000 0.00083 2.11859 A14 2.16947 -0.00014 0.00359 0.00000 0.00366 2.17313 A15 1.99548 0.00024 -0.00413 0.00000 -0.00404 1.99145 A16 1.88525 0.00007 -0.00328 0.00000 -0.00334 1.88191 A17 1.90345 0.00052 0.00360 0.00000 0.00354 1.90699 A18 1.86438 -0.00057 0.01881 0.00000 0.01886 1.88324 A19 1.97446 -0.00025 0.00112 0.00000 0.00119 1.97565 A20 1.88312 0.00007 -0.01182 0.00000 -0.01182 1.87131 A21 1.94898 0.00013 -0.00747 0.00000 -0.00740 1.94158 A22 1.89198 0.00009 -0.01281 0.00000 -0.01283 1.87915 A23 1.92062 -0.00023 0.01281 0.00000 0.01276 1.93338 A24 1.90707 0.00021 0.00149 0.00000 0.00173 1.90880 A25 1.86607 0.00024 -0.00116 0.00000 -0.00119 1.86487 A26 1.93909 -0.00041 -0.00687 0.00000 -0.00696 1.93213 A27 1.93824 0.00009 0.00586 0.00000 0.00596 1.94420 A28 1.94314 -0.00016 0.00286 0.00000 0.00273 1.94588 A29 1.93679 -0.00042 -0.00477 0.00000 -0.00473 1.93206 A30 1.91474 0.00008 -0.00478 0.00000 -0.00453 1.91020 A31 1.86375 0.00026 -0.00020 0.00000 -0.00019 1.86357 A32 1.90669 -0.00006 0.01272 0.00000 0.01263 1.91931 A33 1.89749 0.00032 -0.00577 0.00000 -0.00579 1.89171 A34 1.84283 -0.00082 -0.01373 0.00000 -0.01360 1.82922 A35 1.92134 -0.00006 -0.00489 0.00000 -0.00497 1.91637 A36 1.89161 0.00031 0.00439 0.00000 0.00436 1.89596 A37 1.93451 0.00059 0.00630 0.00000 0.00630 1.94081 A38 1.89967 0.00010 0.01024 0.00000 0.01021 1.90988 A39 1.96910 -0.00017 -0.00303 0.00000 -0.00296 1.96614 A40 2.00282 -0.00044 0.00282 0.00000 0.00289 2.00571 A41 2.16669 0.00018 0.00164 0.00000 0.00168 2.16837 A42 2.11326 0.00026 -0.00425 0.00000 -0.00420 2.10906 A43 1.90376 0.00096 0.00147 0.00000 0.00309 1.90684 A44 2.24413 0.00142 0.00537 0.00000 0.00874 2.25287 A45 2.11478 -0.00091 0.00360 0.00000 0.00699 2.12178 A46 1.90274 0.00126 -0.00113 0.00000 -0.00014 1.90260 A47 2.25517 0.00001 0.00681 0.00000 0.00802 2.26319 A48 2.11683 -0.00061 -0.00137 0.00000 -0.00014 2.11669 A49 1.94262 -0.00143 -0.00180 0.00000 -0.00311 1.93950 D1 0.00104 -0.00030 -0.02829 0.00000 -0.02827 -0.02722 D2 -2.11824 0.00023 -0.03184 0.00000 -0.03178 -2.15002 D3 2.10368 0.00015 -0.03883 0.00000 -0.03880 2.06488 D4 2.10151 -0.00110 -0.04059 0.00000 -0.04054 2.06097 D5 -0.01777 -0.00057 -0.04414 0.00000 -0.04405 -0.06183 D6 -2.07904 -0.00065 -0.05112 0.00000 -0.05107 -2.13011 D7 -2.13546 -0.00001 -0.03903 0.00000 -0.03906 -2.17451 D8 2.02845 0.00051 -0.04258 0.00000 -0.04257 1.98587 D9 -0.03282 0.00043 -0.04957 0.00000 -0.04959 -0.08241 D10 0.94946 -0.00013 0.02315 0.00000 0.02303 0.97249 D11 3.10186 -0.00008 0.02466 0.00000 0.02457 3.12643 D12 -1.07237 0.00004 0.02903 0.00000 0.02887 -1.04349 D13 -1.08236 0.00037 0.03275 0.00000 0.03293 -1.04942 D14 1.07005 0.00043 0.03426 0.00000 0.03447 1.10452 D15 -3.10418 0.00055 0.03863 0.00000 0.03877 -3.06541 D16 3.12117 -0.00089 0.03066 0.00000 0.03069 -3.13133 D17 -1.00961 -0.00084 0.03217 0.00000 0.03223 -0.97738 D18 1.09935 -0.00072 0.03654 0.00000 0.03653 1.13588 D19 -0.01408 0.00290 0.03741 0.00000 0.03741 0.02333 D20 -2.93795 -0.00467 -0.11759 0.00000 -0.11752 -3.05547 D21 2.07533 0.00208 0.03008 0.00000 0.03013 2.10546 D22 -0.84854 -0.00548 -0.12492 0.00000 -0.12480 -0.97334 D23 -2.11554 0.00292 0.03557 0.00000 0.03563 -2.07991 D24 1.24378 -0.00465 -0.11943 0.00000 -0.11930 1.12447 D25 1.08284 0.00014 0.02672 0.00000 0.02676 1.10960 D26 -3.11144 0.00033 0.02390 0.00000 0.02387 -3.08757 D27 -0.95028 0.00029 0.01987 0.00000 0.01986 -0.93041 D28 3.12058 -0.00033 0.02917 0.00000 0.02921 -3.13339 D29 -1.07370 -0.00013 0.02635 0.00000 0.02632 -1.04738 D30 1.08747 -0.00017 0.02232 0.00000 0.02232 1.10978 D31 -1.07235 0.00034 0.02790 0.00000 0.02794 -1.04441 D32 1.01655 0.00053 0.02508 0.00000 0.02505 1.04160 D33 -3.10547 0.00049 0.02105 0.00000 0.02104 -3.08443 D34 0.04403 -0.00189 0.03700 0.00000 0.03697 0.08100 D35 3.04528 0.00358 0.13676 0.00000 0.13664 -3.10126 D36 -2.02780 -0.00251 0.03740 0.00000 0.03735 -1.99045 D37 0.97345 0.00296 0.13717 0.00000 0.13702 1.11047 D38 2.16388 -0.00281 0.04545 0.00000 0.04547 2.20935 D39 -1.11806 0.00266 0.14522 0.00000 0.14514 -0.97292 D40 2.17407 -0.00011 -0.02727 0.00000 -0.02730 2.14678 D41 0.06540 -0.00065 -0.03023 0.00000 -0.03019 0.03521 D42 -2.09958 -0.00070 -0.01303 0.00000 -0.01301 -2.11259 D43 -0.99928 0.00052 -0.00230 0.00000 -0.00227 -1.00155 D44 -3.10795 -0.00003 -0.00526 0.00000 -0.00517 -3.11312 D45 1.01025 -0.00008 0.01193 0.00000 0.01201 1.02226 D46 3.11300 0.00057 0.01807 0.00000 0.01812 3.13112 D47 -0.05912 0.00084 0.03923 0.00000 0.03921 -0.01991 D48 0.00425 -0.00008 -0.00777 0.00000 -0.00774 -0.00350 D49 3.11531 0.00019 0.01339 0.00000 0.01335 3.12866 D50 -3.13330 -0.00031 -0.04731 0.00000 -0.04725 3.10263 D51 -1.09816 -0.00010 -0.04917 0.00000 -0.04909 -1.14725 D52 1.03431 0.00000 -0.03226 0.00000 -0.03211 1.00219 D53 1.12664 -0.00014 -0.04692 0.00000 -0.04694 1.07970 D54 -3.12140 0.00007 -0.04878 0.00000 -0.04878 3.11300 D55 -0.98894 0.00018 -0.03187 0.00000 -0.03181 -1.02074 D56 -1.05363 0.00004 -0.03543 0.00000 -0.03538 -1.08900 D57 0.98151 0.00025 -0.03728 0.00000 -0.03721 0.94430 D58 3.11398 0.00036 -0.02037 0.00000 -0.02024 3.09374 D59 2.16305 -0.00020 0.05333 0.00000 0.05332 2.21637 D60 -2.04674 -0.00025 0.05179 0.00000 0.05176 -1.99498 D61 0.05036 -0.00006 0.03866 0.00000 0.03870 0.08906 D62 0.07632 -0.00019 0.07231 0.00000 0.07232 0.14864 D63 2.14972 -0.00025 0.07077 0.00000 0.07075 2.22047 D64 -2.03637 -0.00006 0.05765 0.00000 0.05769 -1.97868 D65 -1.99829 -0.00028 0.07446 0.00000 0.07449 -1.92380 D66 0.07511 -0.00034 0.07293 0.00000 0.07293 0.14804 D67 2.17221 -0.00015 0.05980 0.00000 0.05987 2.23207 D68 -1.11789 0.00014 -0.03208 0.00000 -0.03221 -1.15010 D69 3.08511 0.00038 -0.02146 0.00000 -0.02157 3.06353 D70 0.90974 0.00013 -0.02936 0.00000 -0.02940 0.88033 D71 3.03075 0.00033 -0.04080 0.00000 -0.04086 2.98989 D72 0.95056 0.00057 -0.03018 0.00000 -0.03023 0.92034 D73 -1.22480 0.00032 -0.03808 0.00000 -0.03806 -1.26286 D74 1.00296 -0.00012 -0.04428 0.00000 -0.04433 0.95863 D75 -1.07723 0.00012 -0.03366 0.00000 -0.03370 -1.11093 D76 3.03059 -0.00013 -0.04156 0.00000 -0.04153 2.98906 D77 1.00262 -0.00046 0.00168 0.00000 0.00170 1.00432 D78 -2.10947 -0.00072 -0.01875 0.00000 -0.01871 -2.12818 D79 -0.99344 0.00028 0.01019 0.00000 0.01012 -0.98332 D80 2.17765 0.00002 -0.01023 0.00000 -0.01030 2.16735 D81 3.13488 -0.00042 -0.00343 0.00000 -0.00347 3.13141 D82 0.02279 -0.00068 -0.02385 0.00000 -0.02389 -0.00110 D83 0.04367 -0.00434 -0.01557 0.00000 -0.01555 0.02812 D84 2.98660 0.00288 0.12577 0.00000 0.12591 3.11251 D85 -0.05562 0.00394 -0.01410 0.00000 -0.01407 -0.06968 D86 -3.07004 -0.00106 -0.10427 0.00000 -0.10461 3.10854 Item Value Threshold Converged? Maximum Force 0.005482 0.000450 NO RMS Force 0.001219 0.000300 NO Maximum Displacement 0.262289 0.001800 NO RMS Displacement 0.033126 0.001200 NO Predicted change in Energy=-1.148348D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039744 0.812901 -0.770115 2 6 0 -0.051068 -0.731636 -0.834913 3 6 0 2.438466 0.733272 -0.512759 4 1 0 3.252102 1.369026 -0.844433 5 6 0 1.173376 1.317276 0.085757 6 1 0 1.171130 2.409660 0.105502 7 6 0 1.025732 0.724301 1.524985 8 1 0 1.896084 1.046091 2.108222 9 1 0 0.139274 1.132909 2.025010 10 6 0 0.964157 -0.829791 1.439522 11 1 0 1.705214 -1.297074 2.095413 12 1 0 -0.019492 -1.197431 1.760228 13 6 0 1.200931 -1.280039 -0.040613 14 1 0 1.242052 -2.369166 -0.120623 15 6 0 2.445922 -0.608932 -0.577720 16 1 0 3.262020 -1.195847 -0.986203 17 6 0 0.090284 1.263219 -2.220724 18 6 0 -0.018212 -1.077080 -2.308582 19 8 0 0.119130 0.123035 -3.063552 20 8 0 0.222669 2.389025 -2.666275 21 8 0 -0.051910 -2.165998 -2.852754 22 1 0 -0.947665 -1.181201 -0.396267 23 1 0 -0.971376 1.227786 -0.367581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545937 0.000000 3 C 2.492809 2.906461 0.000000 4 H 3.339318 3.914563 1.084525 0.000000 5 C 1.567983 2.558307 1.516488 2.277945 0.000000 6 H 2.186907 3.499413 2.190586 2.513114 1.092566 7 C 2.531911 2.974621 2.479577 3.314594 1.563584 8 H 3.476584 3.951425 2.694732 3.265156 2.164767 9 H 2.819074 3.419344 3.447647 4.240183 2.205461 10 C 2.930658 2.492664 2.903129 3.909723 2.546831 11 H 3.963348 3.462811 3.385635 4.259536 3.340119 12 H 3.231792 2.636800 3.864665 4.906555 3.248158 13 C 2.540048 1.580873 2.409945 3.445428 2.600533 14 H 3.491474 2.205419 3.348178 4.305610 3.692853 15 C 2.870046 2.513198 1.343796 2.152528 2.402052 16 H 3.870841 3.348870 2.150323 2.568807 3.439087 17 C 1.524454 2.433084 2.951600 3.449995 2.548699 18 C 2.437083 1.513972 3.540850 4.338446 3.589663 19 O 2.400210 2.392961 3.501179 4.036396 3.529276 20 O 2.479607 3.628684 3.505554 3.679262 3.102607 21 O 3.634746 2.475698 4.481441 5.238916 4.719043 22 H 2.222730 1.094717 3.891615 4.933818 3.312635 23 H 1.096404 2.214656 3.448572 4.252659 2.193965 6 7 8 9 10 6 H 0.000000 7 C 2.208282 0.000000 8 H 2.528986 1.096005 0.000000 9 H 2.525734 1.096719 1.760922 0.000000 10 C 3.509486 1.557658 2.198768 2.208035 0.000000 11 H 4.240857 2.207496 2.350961 2.891702 1.094400 12 H 4.143284 2.200201 2.970508 2.350701 1.097987 13 C 3.692711 2.549347 3.242161 3.349064 1.565115 14 H 4.784699 3.510607 4.130313 4.252574 2.209288 15 C 3.347206 2.866325 3.202454 3.889581 2.512702 16 H 4.308517 3.872211 4.058021 4.923621 3.361296 17 C 2.809606 3.898184 4.695512 4.248016 4.306013 18 C 4.404508 4.362457 5.261230 4.867121 3.882588 19 O 4.047007 4.715731 5.545886 5.187843 4.679704 20 O 2.929633 4.580707 5.234464 4.857257 5.269550 21 O 5.584242 5.355347 6.222820 5.891682 4.608848 22 H 4.199447 3.349097 4.395476 3.521239 2.673701 23 H 2.492181 2.797096 3.792749 2.639514 3.353436 11 12 13 14 15 11 H 0.000000 12 H 1.759797 0.000000 13 C 2.194812 2.176989 0.000000 14 H 2.504939 2.549913 1.092836 0.000000 15 C 2.857942 3.448274 1.512902 2.180978 0.000000 16 H 3.454019 4.279159 2.269211 2.491220 1.085054 17 C 5.271825 4.681327 3.529105 4.351001 3.428329 18 C 4.734318 4.070589 2.582864 2.836356 3.047458 19 O 5.580976 5.003168 3.503865 4.016572 3.482686 20 O 6.201527 5.702213 4.616615 5.491800 4.276993 21 O 5.322300 4.713679 3.203541 3.029877 3.720135 22 H 3.641383 2.347816 2.180074 2.506412 3.446281 23 H 4.427798 3.363827 3.333918 4.230640 3.885309 16 17 18 19 20 16 H 0.000000 17 C 4.198923 0.000000 18 C 3.538745 2.344459 0.000000 19 O 3.991565 1.418171 1.424471 0.000000 20 O 4.991153 1.217983 3.492829 2.302881 0.000000 21 O 3.925219 3.489873 1.217786 2.305073 4.567101 22 H 4.250846 3.221983 2.128772 3.154915 4.389663 23 H 4.917147 2.136006 3.160445 3.110939 2.838700 21 22 23 21 O 0.000000 22 H 2.794017 0.000000 23 H 4.305726 2.409275 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 -0.101282 -0.725964 -0.815152 2 6 0 -0.166879 0.816289 -0.731035 3 6 0 0.990678 -0.750996 1.425628 4 1 0 0.958643 -1.427302 2.272846 5 6 0 1.119134 -1.268836 0.006094 6 1 0 1.137508 -2.359588 -0.054081 7 6 0 2.420018 -0.646100 -0.597806 8 1 0 3.266645 -0.996067 0.003836 9 1 0 2.585773 -1.007006 -1.620091 10 6 0 2.317765 0.907560 -0.553308 11 1 0 3.187842 1.352683 -0.060822 12 1 0 2.281313 1.323333 -1.568877 13 6 0 1.008465 1.322301 0.197231 14 1 0 0.946823 2.407090 0.314382 15 6 0 0.931483 0.588319 1.517919 16 1 0 0.827476 1.131948 2.451189 17 6 0 -1.418979 -1.205615 -0.217180 18 6 0 -1.540011 1.135406 -0.178964 19 8 0 -2.201375 -0.081970 0.152264 20 8 0 -1.791447 -2.343402 0.006850 21 8 0 -2.063310 2.215555 0.027042 22 1 0 -0.062727 1.312035 -1.701496 23 1 0 -0.042596 -1.092776 -1.846707 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2566878 0.8885642 0.6538401 Standard basis: 6-31G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 326 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.7782099377 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.564685513 A.U. after 14 cycles Convg = 0.4319D-08 -V/T = 2.0056 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 -0.003024217 0.002417976 -0.002130471 2 6 0.001823766 -0.002195496 0.004241503 3 6 -0.000258230 0.000392086 0.000163412 4 1 -0.000147214 -0.000164739 -0.000574921 5 6 -0.000292218 0.000063066 0.001514303 6 1 0.000994004 -0.000323759 -0.000444845 7 6 0.001121088 0.000979759 0.000083723 8 1 -0.000972543 -0.000353112 0.000248491 9 1 -0.000900990 -0.000239568 -0.001233865 10 6 -0.001097980 -0.000855869 -0.000495197 11 1 0.001053383 0.000745942 -0.000911122 12 1 0.000525525 0.000000171 0.000570799 13 6 -0.003686264 -0.000741115 -0.000859235 14 1 -0.000583022 0.000336043 -0.000406085 15 6 0.001925534 -0.000961068 -0.000717998 16 1 0.000305098 0.000334079 0.000510480 17 6 0.005496138 -0.001471613 0.001658896 18 6 0.005388039 0.001952322 -0.002033852 19 8 -0.003938699 -0.000707133 -0.001210289 20 8 -0.002312186 -0.000330065 0.000000505 21 8 -0.000778137 0.000679815 0.001000895 22 1 -0.000903636 0.001074265 -0.000021320 23 1 0.000262763 -0.000631988 0.001046193 ------------------------------------------------------------------- Cartesian Forces: Max 0.005496138 RMS 0.001627409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003000582 RMS 0.000589805 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 Update second derivatives using D2CorX and points 5 4 6 ITU= 0 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00368 0.00432 0.00532 0.00731 0.00992 Eigenvalues --- 0.01585 0.02001 0.02061 0.02873 0.02993 Eigenvalues --- 0.03451 0.03771 0.04353 0.04462 0.04675 Eigenvalues --- 0.04894 0.04949 0.04996 0.05052 0.05402 Eigenvalues --- 0.05658 0.06419 0.07456 0.07721 0.07834 Eigenvalues --- 0.08149 0.08205 0.08816 0.09450 0.10598 Eigenvalues --- 0.12245 0.15910 0.16008 0.16233 0.18740 Eigenvalues --- 0.21013 0.23076 0.23802 0.24939 0.25053 Eigenvalues --- 0.25601 0.25766 0.26854 0.28290 0.28644 Eigenvalues --- 0.29083 0.29546 0.31047 0.34103 0.36941 Eigenvalues --- 0.37211 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37235 0.37237 0.37453 0.38271 Eigenvalues --- 0.51890 0.77404 0.80224 RFO step: Lambda=-1.81626784D-03 EMin= 3.67583024D-03 Quartic linear search produced a step of 0.00371. Iteration 1 RMS(Cart)= 0.03774442 RMS(Int)= 0.00100641 Iteration 2 RMS(Cart)= 0.00102550 RMS(Int)= 0.00033992 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00033992 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92140 -0.00009 -0.00001 -0.00338 -0.00383 2.91757 R2 2.96306 -0.00005 0.00001 -0.00073 -0.00082 2.96224 R3 2.88080 -0.00081 -0.00001 -0.00512 -0.00494 2.87586 R4 2.07190 -0.00008 0.00000 -0.00127 -0.00127 2.07063 R5 2.98742 -0.00300 -0.00002 -0.01725 -0.01721 2.97021 R6 2.86099 0.00093 0.00002 0.00778 0.00742 2.86841 R7 2.06872 0.00029 0.00000 0.00124 0.00125 2.06996 R8 2.04945 -0.00003 0.00000 -0.00026 -0.00026 2.04919 R9 2.86575 0.00047 -0.00001 0.00443 0.00427 2.87002 R10 2.53941 0.00068 0.00000 0.00165 0.00130 2.54070 R11 2.06465 -0.00033 0.00000 -0.00201 -0.00201 2.06264 R12 2.95475 -0.00092 0.00000 -0.00515 -0.00503 2.94971 R13 2.07115 -0.00074 0.00000 -0.00344 -0.00344 2.06771 R14 2.07250 0.00008 0.00000 0.00007 0.00007 2.07257 R15 2.94355 0.00030 0.00001 0.00214 0.00256 2.94610 R16 2.06812 -0.00015 0.00000 -0.00090 -0.00089 2.06722 R17 2.07490 -0.00030 0.00000 -0.00168 -0.00169 2.07321 R18 2.95764 -0.00065 0.00000 -0.00459 -0.00445 2.95319 R19 2.06516 -0.00033 0.00000 -0.00209 -0.00209 2.06307 R20 2.85897 0.00146 0.00001 0.00529 0.00516 2.86413 R21 2.05045 -0.00014 0.00000 -0.00078 -0.00078 2.04968 R22 2.67996 0.00010 -0.00001 -0.00208 -0.00162 2.67834 R23 2.30165 -0.00056 0.00001 0.00054 0.00055 2.30220 R24 2.69186 -0.00124 -0.00002 -0.00805 -0.00792 2.68394 R25 2.30128 -0.00103 0.00001 -0.00043 -0.00043 2.30085 A1 1.92829 -0.00056 0.00000 -0.00901 -0.00917 1.91911 A2 1.82954 -0.00007 0.00001 0.00331 0.00288 1.83242 A3 1.96842 -0.00008 -0.00001 -0.00458 -0.00459 1.96383 A4 1.93734 0.00028 0.00003 0.01624 0.01667 1.95401 A5 1.91271 0.00016 -0.00002 -0.00493 -0.00517 1.90754 A6 1.88605 0.00029 -0.00001 0.00019 0.00047 1.88652 A7 1.89623 0.00117 0.00001 0.01446 0.01434 1.91057 A8 1.84274 -0.00090 -0.00001 -0.00750 -0.00836 1.83438 A9 1.98177 -0.00056 -0.00002 -0.01265 -0.01248 1.96929 A10 1.97439 -0.00037 -0.00001 -0.01224 -0.01133 1.96306 A11 1.88058 -0.00005 0.00003 0.01129 0.01116 1.89174 A12 1.89030 0.00067 -0.00001 0.00539 0.00544 1.89574 A13 2.11859 0.00007 0.00000 -0.00094 -0.00090 2.11769 A14 2.17313 -0.00037 -0.00001 -0.00660 -0.00657 2.16656 A15 1.99145 0.00030 0.00001 0.00752 0.00745 1.99890 A16 1.88191 0.00003 0.00001 0.00594 0.00628 1.88819 A17 1.90699 0.00034 -0.00001 0.00134 0.00148 1.90846 A18 1.88324 -0.00066 -0.00006 -0.02311 -0.02367 1.85957 A19 1.97565 -0.00036 0.00000 -0.00660 -0.00690 1.96876 A20 1.87131 0.00029 0.00004 0.01507 0.01511 1.88642 A21 1.94158 0.00032 0.00002 0.00645 0.00675 1.94833 A22 1.87915 0.00023 0.00004 0.01551 0.01567 1.89482 A23 1.93338 -0.00034 -0.00004 -0.01713 -0.01697 1.91641 A24 1.90880 0.00006 0.00000 -0.00041 -0.00112 1.90768 A25 1.86487 0.00025 0.00000 0.00620 0.00621 1.87108 A26 1.93213 -0.00023 0.00002 0.00365 0.00384 1.93597 A27 1.94420 0.00003 -0.00002 -0.00698 -0.00702 1.93718 A28 1.94588 -0.00023 -0.00001 -0.00916 -0.00905 1.93683 A29 1.93206 -0.00018 0.00001 0.00345 0.00357 1.93563 A30 1.91020 0.00026 0.00002 0.00541 0.00478 1.91499 A31 1.86357 0.00029 0.00000 0.00556 0.00553 1.86910 A32 1.91931 -0.00016 -0.00004 -0.01435 -0.01416 1.90515 A33 1.89171 0.00003 0.00002 0.00938 0.00948 1.90118 A34 1.82922 -0.00070 0.00004 0.01225 0.01177 1.84099 A35 1.91637 0.00010 0.00001 -0.00004 0.00003 1.91640 A36 1.89596 0.00032 -0.00001 -0.00421 -0.00389 1.89208 A37 1.94081 0.00036 -0.00002 0.00245 0.00275 1.94357 A38 1.90988 0.00003 -0.00003 -0.01099 -0.01104 1.89884 A39 1.96614 -0.00015 0.00001 0.00112 0.00090 1.96704 A40 2.00571 -0.00062 -0.00001 -0.00775 -0.00783 1.99788 A41 2.16837 -0.00003 0.00000 -0.00035 -0.00032 2.16805 A42 2.10906 0.00065 0.00001 0.00810 0.00815 2.11721 A43 1.90684 0.00104 0.00000 0.00729 0.00616 1.91301 A44 2.25287 -0.00040 0.00000 -0.00244 -0.00233 2.25054 A45 2.12178 -0.00054 0.00000 -0.00240 -0.00228 2.11950 A46 1.90260 0.00121 0.00001 0.01333 0.01102 1.91362 A47 2.26319 -0.00131 -0.00002 -0.01137 -0.01116 2.25203 A48 2.11669 0.00016 0.00001 0.00035 0.00056 2.11725 A49 1.93950 -0.00119 0.00000 -0.00773 -0.00902 1.93049 D1 -0.02722 -0.00016 0.00008 0.02775 0.02784 0.00061 D2 -2.15002 0.00016 0.00010 0.03875 0.03841 -2.11162 D3 2.06488 0.00024 0.00012 0.04402 0.04388 2.10875 D4 2.06097 -0.00017 0.00012 0.04428 0.04449 2.10547 D5 -0.06183 0.00015 0.00013 0.05528 0.05506 -0.00676 D6 -2.13011 0.00023 0.00015 0.06055 0.06053 -2.06958 D7 -2.17451 0.00010 0.00012 0.04416 0.04444 -2.13007 D8 1.98587 0.00042 0.00013 0.05516 0.05501 2.04089 D9 -0.08241 0.00050 0.00015 0.06043 0.06048 -0.02193 D10 0.97249 -0.00005 -0.00007 -0.02480 -0.02482 0.94767 D11 3.12643 -0.00025 -0.00007 -0.02831 -0.02839 3.09804 D12 -1.04349 -0.00006 -0.00009 -0.03365 -0.03348 -1.07697 D13 -1.04942 0.00021 -0.00010 -0.03315 -0.03273 -1.08216 D14 1.10452 0.00001 -0.00010 -0.03666 -0.03630 1.06821 D15 -3.06541 0.00019 -0.00012 -0.04200 -0.04140 -3.10680 D16 -3.13133 -0.00042 -0.00009 -0.04035 -0.04042 3.11144 D17 -0.97738 -0.00063 -0.00010 -0.04386 -0.04399 -1.02137 D18 1.13588 -0.00044 -0.00011 -0.04920 -0.04908 1.08679 D19 0.02333 0.00073 -0.00011 0.00547 0.00532 0.02865 D20 -3.05547 -0.00108 0.00035 -0.03978 -0.03937 -3.09483 D21 2.10546 0.00017 -0.00009 0.00513 0.00484 2.11030 D22 -0.97334 -0.00164 0.00037 -0.04013 -0.03985 -1.01319 D23 -2.07991 0.00071 -0.00011 0.00895 0.00889 -2.07102 D24 1.12447 -0.00109 0.00036 -0.03631 -0.03580 1.08868 D25 1.10960 0.00005 -0.00008 -0.02851 -0.02866 1.08095 D26 -3.08757 0.00012 -0.00007 -0.01873 -0.01868 -3.10625 D27 -0.93041 0.00022 -0.00006 -0.02013 -0.02009 -0.95050 D28 -3.13339 -0.00053 -0.00009 -0.03568 -0.03655 3.11325 D29 -1.04738 -0.00045 -0.00008 -0.02591 -0.02657 -1.07395 D30 1.10978 -0.00036 -0.00007 -0.02730 -0.02798 1.08180 D31 -1.04441 0.00004 -0.00008 -0.02884 -0.02926 -1.07367 D32 1.04160 0.00012 -0.00008 -0.01906 -0.01928 1.02232 D33 -3.08443 0.00021 -0.00006 -0.02046 -0.02069 -3.10512 D34 0.08100 -0.00087 -0.00011 -0.09770 -0.09810 -0.01710 D35 -3.10126 0.00090 -0.00041 -0.03075 -0.03133 -3.13259 D36 -1.99045 -0.00152 -0.00011 -0.10380 -0.10406 -2.09451 D37 1.11047 0.00025 -0.00041 -0.03685 -0.03729 1.07318 D38 2.20935 -0.00169 -0.00014 -0.11399 -0.11462 2.09473 D39 -0.97292 0.00009 -0.00043 -0.04704 -0.04785 -1.02077 D40 2.14678 0.00016 0.00008 0.00290 0.00319 2.14996 D41 0.03521 -0.00007 0.00009 0.00127 0.00136 0.03657 D42 -2.11259 -0.00045 0.00004 -0.01336 -0.01353 -2.12612 D43 -1.00155 0.00027 0.00001 0.00076 0.00101 -1.00054 D44 -3.11312 0.00004 0.00002 -0.00087 -0.00081 -3.11394 D45 1.02226 -0.00034 -0.00004 -0.01550 -0.01570 1.00656 D46 3.13112 0.00036 -0.00005 0.00517 0.00514 3.13625 D47 -0.01991 0.00027 -0.00012 0.00397 0.00384 -0.01607 D48 -0.00350 0.00026 0.00002 0.00736 0.00736 0.00386 D49 3.12866 0.00016 -0.00004 0.00616 0.00606 3.13472 D50 3.10263 -0.00003 0.00014 0.06251 0.06256 -3.11800 D51 -1.14725 0.00022 0.00015 0.06965 0.06970 -1.07755 D52 1.00219 0.00007 0.00010 0.04913 0.04911 1.05130 D53 1.07970 0.00011 0.00014 0.05950 0.05965 1.13935 D54 3.11300 0.00036 0.00015 0.06665 0.06680 -3.10339 D55 -1.02074 0.00022 0.00010 0.04613 0.04621 -0.97454 D56 -1.08900 0.00016 0.00011 0.05335 0.05342 -1.03558 D57 0.94430 0.00041 0.00011 0.06049 0.06057 1.00487 D58 3.09374 0.00026 0.00006 0.03998 0.03997 3.13372 D59 2.21637 -0.00036 -0.00016 -0.07482 -0.07507 2.14130 D60 -1.99498 -0.00026 -0.00016 -0.07150 -0.07167 -2.06665 D61 0.08906 -0.00018 -0.00012 -0.05436 -0.05459 0.03446 D62 0.14864 -0.00054 -0.00022 -0.09582 -0.09604 0.05259 D63 2.22047 -0.00045 -0.00021 -0.09250 -0.09264 2.12783 D64 -1.97868 -0.00036 -0.00017 -0.07536 -0.07556 -2.05425 D65 -1.92380 -0.00072 -0.00022 -0.10147 -0.10178 -2.02558 D66 0.14804 -0.00063 -0.00022 -0.09815 -0.09838 0.04966 D67 2.23207 -0.00055 -0.00018 -0.08101 -0.08130 2.15077 D68 -1.15010 0.00018 0.00010 0.04756 0.04765 -1.10244 D69 3.06353 0.00028 0.00006 0.03917 0.03919 3.10273 D70 0.88033 0.00020 0.00009 0.04394 0.04405 0.92439 D71 2.98989 0.00040 0.00012 0.06482 0.06495 3.05484 D72 0.92034 0.00051 0.00009 0.05643 0.05649 0.97683 D73 -1.26286 0.00042 0.00011 0.06120 0.06135 -1.20151 D74 0.95863 0.00013 0.00013 0.06071 0.06082 1.01945 D75 -1.11093 0.00023 0.00010 0.05233 0.05236 -1.05856 D76 2.98906 0.00015 0.00012 0.05710 0.05722 3.04628 D77 1.00432 -0.00058 0.00000 -0.00648 -0.00674 0.99758 D78 -2.12818 -0.00049 0.00006 -0.00528 -0.00545 -2.13363 D79 -0.98332 0.00006 -0.00003 -0.01296 -0.01282 -0.99614 D80 2.16735 0.00016 0.00003 -0.01176 -0.01152 2.15583 D81 3.13141 -0.00032 0.00001 -0.00875 -0.00884 3.12257 D82 -0.00110 -0.00023 0.00007 -0.00755 -0.00754 -0.00864 D83 0.02812 -0.00136 0.00005 -0.06947 -0.06922 -0.04110 D84 3.11251 0.00029 -0.00038 -0.02828 -0.02852 3.08399 D85 -0.06968 0.00141 0.00004 0.10613 0.10622 0.03654 D86 3.10854 -0.00014 0.00031 0.04619 0.04587 -3.12878 Item Value Threshold Converged? Maximum Force 0.003001 0.000450 NO RMS Force 0.000590 0.000300 NO Maximum Displacement 0.169644 0.001800 NO RMS Displacement 0.037727 0.001200 NO Predicted change in Energy=-1.120979D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030685 0.820286 -0.764744 2 6 0 -0.040477 -0.722045 -0.833914 3 6 0 2.453887 0.698599 -0.515935 4 1 0 3.277590 1.318154 -0.852922 5 6 0 1.196968 1.310282 0.077861 6 1 0 1.219449 2.401539 0.083220 7 6 0 1.008957 0.731563 1.515293 8 1 0 1.838855 1.074822 2.140343 9 1 0 0.085645 1.125876 1.956755 10 6 0 0.973064 -0.825374 1.443362 11 1 0 1.751389 -1.264517 2.074266 12 1 0 0.011004 -1.211729 1.802233 13 6 0 1.187012 -1.290114 -0.033275 14 1 0 1.205766 -2.379079 -0.108622 15 6 0 2.448838 -0.644772 -0.570371 16 1 0 3.261413 -1.242130 -0.969541 17 6 0 0.054072 1.278740 -2.213408 18 6 0 0.029121 -1.052001 -2.313880 19 8 0 0.053509 0.149822 -3.070338 20 8 0 0.133039 2.411496 -2.654786 21 8 0 0.037861 -2.141712 -2.856931 22 1 0 -0.955343 -1.160246 -0.420573 23 1 0 -0.951859 1.226842 -0.332568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543912 0.000000 3 C 2.499962 2.888112 0.000000 4 H 3.346689 3.895169 1.084387 0.000000 5 C 1.567549 2.548128 1.518748 2.279344 0.000000 6 H 2.186833 3.490749 2.186968 2.507195 1.091502 7 C 2.507448 2.955176 2.492950 3.331550 1.560921 8 H 3.464029 3.950547 2.752385 3.329986 2.172853 9 H 2.741071 3.349410 3.450411 4.256732 2.190727 10 C 2.931116 2.494781 2.890360 3.895956 2.544750 11 H 3.947425 3.458695 3.325128 4.191409 3.304936 12 H 3.274170 2.681736 3.871813 4.911287 3.277271 13 C 2.543938 1.571768 2.406847 3.441715 2.602789 14 H 3.492168 2.196572 3.346014 4.303018 3.694081 15 C 2.886556 2.504419 1.344483 2.149359 2.410315 16 H 3.890168 3.345350 2.150415 2.562990 3.445837 17 C 1.521838 2.432094 2.996178 3.499077 2.560687 18 C 2.430814 1.517898 3.489512 4.278386 3.558746 19 O 2.402577 2.402203 3.547949 4.083703 3.544760 20 O 2.476088 3.628328 3.590965 3.785539 3.132407 21 O 3.627034 2.472689 4.402818 5.146121 4.676836 22 H 2.212680 1.095377 3.884231 4.924136 3.314270 23 H 1.095731 2.209101 3.451344 4.262317 2.189263 6 7 8 9 10 6 H 0.000000 7 C 2.209969 0.000000 8 H 2.524994 1.094186 0.000000 9 H 2.534356 1.096758 1.763535 0.000000 10 C 3.510507 1.559010 2.201390 2.204191 0.000000 11 H 4.205614 2.201815 2.341905 2.915903 1.093926 12 H 4.179838 2.203322 2.946807 2.343895 1.097095 13 C 3.693633 2.552831 3.277565 3.318168 1.562759 14 H 4.784485 3.514531 4.169901 4.219616 2.208349 15 C 3.349416 2.884016 3.267576 3.886675 2.503128 16 H 4.307464 3.891455 4.130776 4.925054 3.351467 17 C 2.809498 3.887727 4.709795 4.173082 4.317847 18 C 4.369200 4.336329 5.257244 4.794232 3.880626 19 O 4.046551 4.720098 5.585184 5.121072 4.708511 20 O 2.945685 4.580280 5.262106 4.787627 5.289403 21 O 5.539112 5.321192 6.209864 5.818160 4.593460 22 H 4.203551 3.344397 4.400154 3.458568 2.702804 23 H 2.503473 2.739470 3.731820 2.515473 3.327288 11 12 13 14 15 11 H 0.000000 12 H 1.762308 0.000000 13 C 2.181950 2.181337 0.000000 14 H 2.510967 2.538017 1.091729 0.000000 15 C 2.804394 3.448728 1.515633 2.183177 0.000000 16 H 3.397858 4.271863 2.276408 2.501903 1.084643 17 C 5.266230 4.725426 3.554650 4.374489 3.483442 18 C 4.718813 4.119251 2.568768 2.829981 3.010098 19 O 5.599116 5.059404 3.547111 4.061378 3.552297 20 O 6.204519 5.745230 4.656726 5.530217 4.364457 21 O 5.293614 4.751147 3.165248 2.995587 3.644447 22 H 3.682593 2.424322 2.180952 2.500652 3.446245 23 H 4.394004 3.380992 3.316537 4.208107 3.888989 16 17 18 19 20 16 H 0.000000 17 C 4.264859 0.000000 18 C 3.505868 2.333038 0.000000 19 O 4.079403 1.417317 1.420282 0.000000 20 O 5.096642 1.218272 3.481785 2.300909 0.000000 21 O 3.842236 3.480499 1.217559 2.301502 4.558687 22 H 4.253129 3.190898 2.136703 3.123350 4.351279 23 H 4.924756 2.133577 3.175066 3.109039 2.823669 21 22 23 21 O 0.000000 22 H 2.808126 0.000000 23 H 4.324247 2.388712 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 -0.121912 -0.759762 -0.773756 2 6 0 -0.139242 0.783915 -0.753110 3 6 0 0.977947 -0.682753 1.469944 4 1 0 0.927670 -1.304322 2.357085 5 6 0 1.077863 -1.292860 0.082723 6 1 0 1.054680 -2.384011 0.097844 7 6 0 2.378855 -0.754247 -0.590916 8 1 0 3.241474 -1.128280 -0.031246 9 1 0 2.459004 -1.147590 -1.611570 10 6 0 2.350357 0.804500 -0.593729 11 1 0 3.226376 1.213037 -0.081515 12 1 0 2.365409 1.194423 -1.619084 13 6 0 1.056060 1.309544 0.121773 14 1 0 1.027892 2.399860 0.169630 15 6 0 0.969508 0.661566 1.489171 16 1 0 0.897246 1.258248 2.392055 17 6 0 -1.465312 -1.176296 -0.192579 18 6 0 -1.491225 1.156510 -0.172309 19 8 0 -2.231376 -0.022593 0.108923 20 8 0 -1.888938 -2.296529 0.030595 21 8 0 -1.961182 2.261585 0.028694 22 1 0 -0.055042 1.223334 -1.752946 23 1 0 -0.050127 -1.165098 -1.789224 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2583178 0.8866208 0.6535442 Standard basis: 6-31G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 326 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.8193014371 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.565592035 A.U. after 14 cycles Convg = 0.6687D-08 -V/T = 2.0056 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 -0.000295788 0.001538011 -0.001693590 2 6 0.003056657 -0.001576595 0.000681449 3 6 -0.000276353 0.000273581 0.000728093 4 1 -0.000129842 0.000370121 -0.000320326 5 6 0.000318816 -0.000621049 -0.000960312 6 1 0.000571975 0.000464166 0.000240061 7 6 0.000099914 0.000340746 -0.000377959 8 1 -0.000113925 -0.000131374 0.000454393 9 1 -0.000165345 0.000181074 -0.000116322 10 6 0.000363835 -0.001324927 0.000620815 11 1 0.000342053 0.000051618 0.000093028 12 1 0.000071599 -0.000029234 0.000473834 13 6 -0.001217534 0.000925397 -0.000159839 14 1 -0.000305384 -0.000316684 -0.000211156 15 6 -0.000518283 0.000553618 -0.000286678 16 1 0.000169116 -0.000096385 0.000427524 17 6 0.000987367 0.002445752 0.000491825 18 6 -0.004413975 -0.001992628 -0.001102829 19 8 0.001001319 -0.000589554 0.000996242 20 8 -0.000704149 -0.000545433 0.000357837 21 8 0.001609239 -0.000196322 0.000127586 22 1 -0.000546215 0.000026583 -0.000965054 23 1 0.000094902 0.000249517 0.000501377 ------------------------------------------------------------------- Cartesian Forces: Max 0.004413975 RMS 0.000982335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002086554 RMS 0.000404555 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 Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -9.07D-04 DEPred=-1.12D-03 R= 8.09D-01 SS= 1.41D+00 RLast= 4.77D-01 DXNew= 1.2000D+00 1.4315D+00 Trust test= 8.09D-01 RLast= 4.77D-01 DXMaxT set to 1.20D+00 ITU= 1 0 -1 1 1 1 0 Eigenvalues --- 0.00323 0.00414 0.00677 0.00744 0.00987 Eigenvalues --- 0.01540 0.01995 0.02053 0.02854 0.03087 Eigenvalues --- 0.03626 0.03729 0.04300 0.04456 0.04683 Eigenvalues --- 0.04882 0.04964 0.04979 0.05084 0.05474 Eigenvalues --- 0.05627 0.06413 0.07436 0.07704 0.07855 Eigenvalues --- 0.08158 0.08262 0.08822 0.09512 0.10590 Eigenvalues --- 0.12232 0.15956 0.16012 0.16382 0.18887 Eigenvalues --- 0.21402 0.22903 0.23735 0.24966 0.25108 Eigenvalues --- 0.25733 0.26139 0.27043 0.28317 0.28599 Eigenvalues --- 0.29110 0.29574 0.31117 0.34364 0.36960 Eigenvalues --- 0.37200 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37235 0.37239 0.37456 0.38524 Eigenvalues --- 0.51921 0.77258 0.80270 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-8.90365056D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.00403 -0.00403 Iteration 1 RMS(Cart)= 0.02485459 RMS(Int)= 0.00100395 Iteration 2 RMS(Cart)= 0.00081320 RMS(Int)= 0.00045624 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00045624 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91757 0.00209 -0.00002 0.00612 0.00609 2.92366 R2 2.96224 0.00012 0.00000 0.00043 0.00044 2.96268 R3 2.87586 -0.00085 -0.00002 -0.00444 -0.00458 2.87128 R4 2.07063 0.00021 -0.00001 0.00071 0.00071 2.07134 R5 2.97021 -0.00061 -0.00007 -0.00747 -0.00752 2.96269 R6 2.86841 0.00026 0.00003 0.00235 0.00247 2.87088 R7 2.06996 0.00008 0.00001 0.00109 0.00109 2.07106 R8 2.04919 0.00021 0.00000 0.00072 0.00072 2.04991 R9 2.87002 -0.00104 0.00002 -0.00285 -0.00280 2.86721 R10 2.54070 0.00008 0.00001 0.00045 0.00051 2.54121 R11 2.06264 0.00048 -0.00001 0.00104 0.00104 2.06368 R12 2.94971 0.00044 -0.00002 0.00140 0.00134 2.95106 R13 2.06771 0.00014 -0.00001 -0.00030 -0.00031 2.06740 R14 2.07257 0.00015 0.00000 0.00093 0.00093 2.07350 R15 2.94610 0.00072 0.00001 0.00371 0.00363 2.94973 R16 2.06722 0.00028 0.00000 0.00086 0.00086 2.06808 R17 2.07321 0.00010 -0.00001 0.00029 0.00029 2.07350 R18 2.95319 0.00051 -0.00002 0.00004 -0.00001 2.95318 R19 2.06307 0.00033 -0.00001 0.00068 0.00067 2.06374 R20 2.86413 0.00022 0.00002 0.00184 0.00188 2.86601 R21 2.04968 0.00002 0.00000 0.00013 0.00013 2.04981 R22 2.67834 0.00123 -0.00001 0.00259 0.00257 2.68091 R23 2.30220 -0.00068 0.00000 -0.00191 -0.00191 2.30030 R24 2.68394 0.00045 -0.00003 -0.00147 -0.00139 2.68256 R25 2.30085 0.00013 0.00000 -0.00135 -0.00135 2.29950 A1 1.91911 -0.00009 -0.00004 -0.00599 -0.00607 1.91304 A2 1.83242 0.00028 0.00001 0.00176 0.00213 1.83455 A3 1.96383 -0.00002 -0.00002 -0.00064 -0.00081 1.96302 A4 1.95401 -0.00022 0.00007 0.00385 0.00372 1.95772 A5 1.90754 -0.00001 -0.00002 -0.00443 -0.00440 1.90313 A6 1.88652 0.00008 0.00000 0.00605 0.00597 1.89249 A7 1.91057 -0.00037 0.00006 0.00560 0.00558 1.91615 A8 1.83438 0.00033 -0.00003 -0.00147 -0.00103 1.83335 A9 1.96929 0.00007 -0.00005 -0.00437 -0.00462 1.96467 A10 1.96306 0.00035 -0.00005 0.00053 0.00021 1.96327 A11 1.89174 0.00029 0.00005 0.00758 0.00773 1.89947 A12 1.89574 -0.00068 0.00002 -0.00840 -0.00850 1.88724 A13 2.11769 -0.00025 0.00000 -0.00183 -0.00183 2.11586 A14 2.16656 0.00032 -0.00003 0.00047 0.00045 2.16701 A15 1.99890 -0.00007 0.00003 0.00146 0.00142 2.00031 A16 1.88819 -0.00003 0.00003 0.00098 0.00103 1.88922 A17 1.90846 0.00016 0.00001 0.00499 0.00495 1.91342 A18 1.85957 0.00023 -0.00010 -0.00744 -0.00750 1.85208 A19 1.96876 -0.00014 -0.00003 -0.00573 -0.00572 1.96303 A20 1.88642 -0.00014 0.00006 0.00631 0.00631 1.89273 A21 1.94833 -0.00005 0.00003 0.00075 0.00080 1.94914 A22 1.89482 -0.00002 0.00006 0.00699 0.00713 1.90196 A23 1.91641 -0.00008 -0.00007 -0.00729 -0.00727 1.90914 A24 1.90768 0.00035 0.00000 0.00322 0.00294 1.91062 A25 1.87108 0.00001 0.00003 0.00029 0.00028 1.87137 A26 1.93597 -0.00025 0.00002 -0.00196 -0.00190 1.93407 A27 1.93718 -0.00002 -0.00003 -0.00124 -0.00118 1.93599 A28 1.93683 0.00001 -0.00004 -0.00281 -0.00281 1.93401 A29 1.93563 0.00010 0.00001 0.00082 0.00092 1.93655 A30 1.91499 -0.00049 0.00002 -0.00297 -0.00322 1.91176 A31 1.86910 -0.00012 0.00002 0.00182 0.00181 1.87091 A32 1.90515 0.00034 -0.00006 -0.00390 -0.00389 1.90126 A33 1.90118 0.00018 0.00004 0.00728 0.00740 1.90858 A34 1.84099 0.00092 0.00005 0.00955 0.00964 1.85063 A35 1.91640 -0.00039 0.00000 -0.00333 -0.00339 1.91301 A36 1.89208 -0.00027 -0.00002 -0.00101 -0.00099 1.89108 A37 1.94357 -0.00022 0.00001 0.00214 0.00216 1.94573 A38 1.89884 -0.00038 -0.00004 -0.00781 -0.00793 1.89092 A39 1.96704 0.00036 0.00000 0.00092 0.00096 1.96800 A40 1.99788 0.00041 -0.00003 -0.00042 -0.00055 1.99733 A41 2.16805 -0.00012 0.00000 -0.00007 -0.00007 2.16798 A42 2.11721 -0.00028 0.00003 0.00062 0.00066 2.11787 A43 1.91301 -0.00087 0.00002 -0.00211 -0.00316 1.90984 A44 2.25054 0.00025 -0.00001 0.00224 0.00001 2.25055 A45 2.11950 0.00062 -0.00001 0.00163 -0.00060 2.11890 A46 1.91362 -0.00118 0.00004 -0.00181 -0.00305 1.91057 A47 2.25203 0.00046 -0.00005 0.00108 -0.00187 2.25016 A48 2.11725 0.00075 0.00000 0.00362 0.00068 2.11793 A49 1.93049 0.00146 -0.00004 0.00363 0.00507 1.93555 D1 0.00061 0.00021 0.00011 -0.00623 -0.00610 -0.00549 D2 -2.11162 -0.00019 0.00015 -0.00896 -0.00871 -2.12032 D3 2.10875 0.00038 0.00018 0.00443 0.00459 2.11334 D4 2.10547 0.00006 0.00018 -0.00379 -0.00366 2.10181 D5 -0.00676 -0.00035 0.00022 -0.00653 -0.00627 -0.01303 D6 -2.06958 0.00023 0.00024 0.00687 0.00703 -2.06255 D7 -2.13007 0.00031 0.00018 0.00419 0.00439 -2.12568 D8 2.04089 -0.00009 0.00022 0.00146 0.00178 2.04267 D9 -0.02193 0.00048 0.00024 0.01485 0.01507 -0.00686 D10 0.94767 0.00013 -0.00010 0.00434 0.00432 0.95199 D11 3.09804 0.00003 -0.00011 0.00103 0.00102 3.09907 D12 -1.07697 0.00019 -0.00014 0.00033 0.00032 -1.07665 D13 -1.08216 -0.00002 -0.00013 0.00362 0.00328 -1.07888 D14 1.06821 -0.00012 -0.00015 0.00030 -0.00002 1.06820 D15 -3.10680 0.00005 -0.00017 -0.00039 -0.00072 -3.10752 D16 3.11144 0.00003 -0.00016 -0.00344 -0.00362 3.10783 D17 -1.02137 -0.00007 -0.00018 -0.00676 -0.00691 -1.02829 D18 1.08679 0.00009 -0.00020 -0.00745 -0.00761 1.07918 D19 0.02865 0.00005 0.00002 0.00489 0.00485 0.03350 D20 -3.09483 -0.00018 -0.00016 -0.10825 -0.10840 3.07995 D21 2.11030 -0.00001 0.00002 0.00081 0.00083 2.11113 D22 -1.01319 -0.00024 -0.00016 -0.11233 -0.11242 -1.12561 D23 -2.07102 -0.00011 0.00004 0.00167 0.00162 -2.06940 D24 1.08868 -0.00034 -0.00014 -0.11147 -0.11163 0.97705 D25 1.08095 -0.00004 -0.00012 0.00067 0.00039 1.08134 D26 -3.10625 0.00002 -0.00008 0.00696 0.00673 -3.09952 D27 -0.95050 0.00005 -0.00008 0.00532 0.00512 -0.94538 D28 3.11325 0.00034 -0.00015 0.00275 0.00281 3.11606 D29 -1.07395 0.00040 -0.00011 0.00904 0.00915 -1.06479 D30 1.08180 0.00043 -0.00011 0.00739 0.00754 1.08935 D31 -1.07367 -0.00009 -0.00012 -0.00234 -0.00249 -1.07616 D32 1.02232 -0.00003 -0.00008 0.00395 0.00385 1.02617 D33 -3.10512 0.00000 -0.00008 0.00231 0.00224 -3.10287 D34 -0.01710 0.00052 -0.00040 0.00617 0.00572 -0.01137 D35 -3.13259 -0.00074 -0.00013 -0.12301 -0.12303 3.02757 D36 -2.09451 0.00058 -0.00042 0.00003 -0.00050 -2.09500 D37 1.07318 -0.00069 -0.00015 -0.12915 -0.12925 0.94394 D38 2.09473 0.00044 -0.00046 -0.00414 -0.00459 2.09014 D39 -1.02077 -0.00082 -0.00019 -0.13331 -0.13334 -1.15411 D40 2.14996 -0.00018 0.00001 -0.01099 -0.01100 2.13896 D41 0.03657 -0.00026 0.00001 -0.01428 -0.01429 0.02228 D42 -2.12612 0.00000 -0.00005 -0.01595 -0.01601 -2.14213 D43 -1.00054 -0.00014 0.00000 0.00128 0.00120 -0.99935 D44 -3.11394 -0.00023 0.00000 -0.00202 -0.00209 -3.11603 D45 1.00656 0.00004 -0.00006 -0.00368 -0.00381 1.00275 D46 3.13625 0.00001 0.00002 0.00716 0.00713 -3.13980 D47 -0.01607 0.00020 0.00002 0.02063 0.02065 0.00458 D48 0.00386 -0.00003 0.00003 -0.00548 -0.00546 -0.00160 D49 3.13472 0.00016 0.00002 0.00799 0.00806 -3.14040 D50 -3.11800 -0.00014 0.00025 0.03358 0.03383 -3.08417 D51 -1.07755 -0.00019 0.00028 0.03386 0.03416 -1.04338 D52 1.05130 -0.00003 0.00020 0.02975 0.02995 1.08126 D53 1.13935 -0.00015 0.00024 0.03314 0.03338 1.17273 D54 -3.10339 -0.00020 0.00027 0.03342 0.03372 -3.06967 D55 -0.97454 -0.00004 0.00019 0.02930 0.02951 -0.94503 D56 -1.03558 0.00016 0.00022 0.03543 0.03563 -0.99995 D57 1.00487 0.00012 0.00024 0.03572 0.03597 1.04083 D58 3.13372 0.00027 0.00016 0.03160 0.03176 -3.11771 D59 2.14130 -0.00020 -0.00030 -0.04862 -0.04895 2.09236 D60 -2.06665 -0.00028 -0.00029 -0.04763 -0.04791 -2.11456 D61 0.03446 -0.00030 -0.00022 -0.03997 -0.04020 -0.00573 D62 0.05259 -0.00024 -0.00039 -0.05811 -0.05849 -0.00590 D63 2.12783 -0.00032 -0.00037 -0.05712 -0.05745 2.07038 D64 -2.05425 -0.00035 -0.00030 -0.04946 -0.04974 -2.10398 D65 -2.02558 -0.00008 -0.00041 -0.05639 -0.05684 -2.08242 D66 0.04966 -0.00015 -0.00040 -0.05540 -0.05580 -0.00614 D67 2.15077 -0.00018 -0.00033 -0.04774 -0.04809 2.10268 D68 -1.10244 0.00001 0.00019 0.03005 0.03023 -1.07221 D69 3.10273 0.00003 0.00016 0.02715 0.02729 3.13002 D70 0.92439 -0.00001 0.00018 0.03008 0.03023 0.95461 D71 3.05484 0.00009 0.00026 0.03789 0.03817 3.09301 D72 0.97683 0.00012 0.00023 0.03499 0.03523 1.01206 D73 -1.20151 0.00008 0.00025 0.03792 0.03816 -1.16335 D74 1.01945 -0.00005 0.00025 0.03380 0.03403 1.05349 D75 -1.05856 -0.00003 0.00021 0.03090 0.03109 -1.02747 D76 3.04628 -0.00007 0.00023 0.03383 0.03403 3.08031 D77 0.99758 0.00044 -0.00003 0.00112 0.00119 0.99877 D78 -2.13363 0.00026 -0.00002 -0.01192 -0.01190 -2.14553 D79 -0.99614 -0.00031 -0.00005 -0.00554 -0.00553 -1.00167 D80 2.15583 -0.00049 -0.00005 -0.01857 -0.01861 2.13722 D81 3.12257 0.00000 -0.00004 -0.00320 -0.00317 3.11940 D82 -0.00864 -0.00018 -0.00003 -0.01623 -0.01625 -0.02489 D83 -0.04110 0.00024 -0.00028 -0.00123 -0.00150 -0.04260 D84 3.08399 0.00045 -0.00012 0.10191 0.10167 -3.09752 D85 0.03654 -0.00048 0.00043 -0.00320 -0.00275 0.03379 D86 -3.12878 0.00066 0.00019 0.11420 0.11446 -3.01431 Item Value Threshold Converged? Maximum Force 0.002087 0.000450 NO RMS Force 0.000405 0.000300 NO Maximum Displacement 0.164148 0.001800 NO RMS Displacement 0.024837 0.001200 NO Predicted change in Energy=-3.587147D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022734 0.834235 -0.768449 2 6 0 -0.046271 -0.711486 -0.830228 3 6 0 2.459673 0.684363 -0.514163 4 1 0 3.286149 1.297665 -0.856968 5 6 0 1.209412 1.308310 0.077131 6 1 0 1.251063 2.399539 0.084869 7 6 0 0.999227 0.728890 1.511978 8 1 0 1.806937 1.081859 2.159975 9 1 0 0.058826 1.113793 1.926041 10 6 0 0.982347 -0.830554 1.446030 11 1 0 1.785645 -1.254258 2.056649 12 1 0 0.036126 -1.229468 1.832662 13 6 0 1.172950 -1.293089 -0.034490 14 1 0 1.177747 -2.382132 -0.115786 15 6 0 2.440989 -0.658965 -0.573118 16 1 0 3.251629 -1.263623 -0.965358 17 6 0 0.066869 1.287207 -2.216001 18 6 0 0.012236 -1.047880 -2.310566 19 8 0 0.050186 0.152508 -3.067367 20 8 0 0.053614 2.418127 -2.666086 21 8 0 0.124725 -2.136034 -2.843459 22 1 0 -0.970462 -1.134762 -0.420560 23 1 0 -0.937808 1.250061 -0.331208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547134 0.000000 3 C 2.499893 2.885835 0.000000 4 H 3.342352 3.891327 1.084766 0.000000 5 C 1.567781 2.545509 1.517264 2.277168 0.000000 6 H 2.191092 3.492699 2.182064 2.498552 1.092050 7 C 2.501170 2.941713 2.498026 3.341471 1.561632 8 H 3.461890 3.948642 2.781202 3.366985 2.178659 9 H 2.710181 3.307523 3.450083 4.265509 2.186357 10 C 2.947139 2.500716 2.884410 3.891095 2.549546 11 H 3.951356 3.461874 3.289626 4.153671 3.288965 12 H 3.320860 2.714052 3.878649 4.917638 3.301335 13 C 2.548307 1.567788 2.407501 3.442977 2.604049 14 H 3.494587 2.190823 3.347451 4.305301 3.695617 15 C 2.887513 2.501065 1.344751 2.150179 2.410348 16 H 3.893744 3.346529 2.150680 2.563813 3.445617 17 C 1.519414 2.434736 2.997529 3.494402 2.562089 18 C 2.433455 1.519206 3.495379 4.281709 3.561735 19 O 2.398978 2.400121 3.550682 4.082733 3.545074 20 O 2.472968 3.629715 3.664127 3.870094 3.176917 21 O 3.626280 2.472181 4.339613 5.072577 4.644341 22 H 2.212727 1.095956 3.883786 4.921980 3.311819 23 H 1.096107 2.211679 3.449110 4.256818 2.186478 6 7 8 9 10 6 H 0.000000 7 C 2.211590 0.000000 8 H 2.520187 1.094021 0.000000 9 H 2.542536 1.097248 1.763983 0.000000 10 C 3.515461 1.560929 2.201588 2.205400 0.000000 11 H 4.186159 2.201816 2.338498 2.933705 1.094380 12 H 4.207201 2.205803 2.930041 2.345230 1.097247 13 C 3.695382 2.551498 3.295148 3.298187 1.562756 14 H 4.786440 3.515671 4.192160 4.200301 2.210168 15 C 3.347136 2.890060 3.301862 3.881130 2.496805 16 H 4.303951 3.896231 4.166069 4.919989 3.339458 17 C 2.816664 3.883148 4.713721 4.145679 4.328219 18 C 4.376927 4.329308 5.267113 4.756453 3.885918 19 O 4.053127 4.712037 5.592403 5.085103 4.712334 20 O 3.000330 4.604772 5.305716 4.773777 5.322215 21 O 5.514994 5.286055 6.182154 5.771815 4.565031 22 H 4.204986 3.329801 4.391641 3.409101 2.718485 23 H 2.507104 2.724162 3.710513 2.471239 3.342832 11 12 13 14 15 11 H 0.000000 12 H 1.763974 0.000000 13 C 2.179396 2.186933 0.000000 14 H 2.522125 2.535426 1.092083 0.000000 15 C 2.774801 3.449148 1.516626 2.185003 0.000000 16 H 3.358827 4.262575 2.277781 2.504760 1.084712 17 C 5.260111 4.767208 3.555325 4.371384 3.481823 18 C 4.718065 4.147275 2.566692 2.820586 3.011448 19 O 5.589843 5.091203 3.542414 4.050632 3.549043 20 O 6.228207 5.791718 4.685225 5.550692 4.421376 21 O 5.248547 4.764013 3.114424 2.934215 3.563883 22 H 3.707691 2.469656 2.183651 2.502722 3.447847 23 H 4.403484 3.432047 3.318276 4.208896 3.888337 16 17 18 19 20 16 H 0.000000 17 C 4.267732 0.000000 18 C 3.514228 2.337639 0.000000 19 O 4.083272 1.418677 1.419549 0.000000 20 O 5.164791 1.217264 3.484438 2.300884 0.000000 21 O 3.750453 3.480751 1.216844 2.300677 4.558168 22 H 4.259044 3.188353 2.131986 3.115184 4.325984 23 H 4.926676 2.136165 3.178203 3.109232 2.792660 21 22 23 21 O 0.000000 22 H 2.841200 0.000000 23 H 4.348105 2.386719 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 -0.141636 -0.789444 -0.744529 2 6 0 -0.120448 0.757144 -0.779777 3 6 0 0.966568 -0.651798 1.492077 4 1 0 0.897958 -1.242016 2.399631 5 6 0 1.050897 -1.312217 0.128690 6 1 0 1.011046 -2.401845 0.189480 7 6 0 2.353811 -0.821203 -0.578428 8 1 0 3.220881 -1.211701 -0.037519 9 1 0 2.393275 -1.231832 -1.595177 10 6 0 2.374179 0.739345 -0.606297 11 1 0 3.248538 1.126349 -0.073951 12 1 0 2.430158 1.112743 -1.636535 13 6 0 1.080488 1.291110 0.074970 14 1 0 1.067480 2.383084 0.083269 15 6 0 0.980667 0.692606 1.464929 16 1 0 0.928985 1.321080 2.347510 17 6 0 -1.491166 -1.153640 -0.148921 18 6 0 -1.466940 1.182803 -0.219634 19 8 0 -2.229934 0.030592 0.104970 20 8 0 -1.980894 -2.255190 0.019858 21 8 0 -1.865364 2.301438 0.046117 22 1 0 -0.033885 1.153493 -1.797880 23 1 0 -0.073427 -1.232310 -1.744862 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579606 0.8872642 0.6536989 Standard basis: 6-31G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 326 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.8659739510 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.564888975 A.U. after 13 cycles Convg = 0.9960D-08 -V/T = 2.0056 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 0.003581080 0.000065295 0.000357656 2 6 -0.003252136 -0.000357079 -0.000460645 3 6 0.000038971 -0.000462112 -0.000248408 4 1 0.000034931 0.000081626 0.000215916 5 6 0.000088231 -0.000749922 0.000000506 6 1 -0.000264359 0.000221692 0.000440209 7 6 0.000206482 0.000149904 0.000252189 8 1 0.000026383 0.000073577 0.000248282 9 1 0.000191976 0.000060076 0.000105859 10 6 -0.000179762 -0.000228300 -0.000064369 11 1 -0.000070156 -0.000056323 -0.000067598 12 1 0.000149173 0.000047779 0.000140454 13 6 -0.000004555 0.000137753 -0.000497090 14 1 0.000157265 -0.000061003 0.000024670 15 6 -0.000102911 0.000560855 0.000308250 16 1 -0.000175985 -0.000065610 -0.000044082 17 6 -0.013043443 0.000209130 0.000157304 18 6 0.011566501 0.000620879 0.001200520 19 8 0.000583936 -0.000296100 -0.000593863 20 8 0.005002752 0.000833658 -0.000143023 21 8 -0.004652601 -0.001721121 -0.001084998 22 1 -0.000154852 0.000353789 0.000676115 23 1 0.000273077 0.000581560 -0.000923854 ------------------------------------------------------------------- Cartesian Forces: Max 0.013043443 RMS 0.002365900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002763532 RMS 0.000694198 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 Swaping is turned off. Update second derivatives using D2CorX and points 7 8 DE= 7.03D-04 DEPred=-3.59D-04 R=-1.96D+00 Trust test=-1.96D+00 RLast= 3.97D-01 DXMaxT set to 6.00D-01 ITU= -1 1 0 -1 1 1 1 0 Eigenvalues --- 0.00355 0.00449 0.00734 0.00988 0.01494 Eigenvalues --- 0.01903 0.01998 0.02053 0.02873 0.03319 Eigenvalues --- 0.03634 0.03929 0.04431 0.04659 0.04830 Eigenvalues --- 0.04915 0.04983 0.05061 0.05108 0.05492 Eigenvalues --- 0.05644 0.06406 0.07517 0.07726 0.07856 Eigenvalues --- 0.08193 0.08529 0.08820 0.09465 0.10580 Eigenvalues --- 0.12242 0.15941 0.16006 0.16406 0.18942 Eigenvalues --- 0.21131 0.22922 0.23513 0.24815 0.25057 Eigenvalues --- 0.25612 0.25831 0.26884 0.28101 0.28557 Eigenvalues --- 0.29086 0.29441 0.31042 0.34174 0.36953 Eigenvalues --- 0.37199 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37231 0.37237 0.37241 0.37461 0.38154 Eigenvalues --- 0.51916 0.77369 0.80226 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-3.43057675D-04. DidBck=T Rises=T RFO-DIIS coefs: 0.25219 0.75307 -0.00526 Iteration 1 RMS(Cart)= 0.01357441 RMS(Int)= 0.00047339 Iteration 2 RMS(Cart)= 0.00042774 RMS(Int)= 0.00007902 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00007902 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92366 0.00049 -0.00457 0.00573 0.00118 2.92484 R2 2.96268 0.00069 -0.00033 0.00020 -0.00011 2.96256 R3 2.87128 0.00010 0.00340 -0.00292 0.00058 2.87186 R4 2.07134 -0.00037 -0.00054 0.00026 -0.00028 2.07106 R5 2.96269 -0.00025 0.00553 -0.00372 0.00181 2.96450 R6 2.87088 0.00037 -0.00181 0.00165 -0.00025 2.87063 R7 2.07106 0.00025 -0.00081 0.00067 -0.00014 2.07092 R8 2.04991 0.00001 -0.00054 0.00036 -0.00018 2.04974 R9 2.86721 0.00007 0.00212 -0.00424 -0.00213 2.86509 R10 2.54121 -0.00044 -0.00037 -0.00040 -0.00079 2.54042 R11 2.06368 0.00022 -0.00079 0.00109 0.00030 2.06398 R12 2.95106 0.00030 -0.00103 0.00256 0.00153 2.95259 R13 2.06740 0.00019 0.00021 0.00029 0.00050 2.06790 R14 2.07350 -0.00011 -0.00069 0.00027 -0.00043 2.07307 R15 2.94973 0.00012 -0.00270 0.00235 -0.00035 2.94938 R16 2.06808 -0.00006 -0.00065 0.00053 -0.00012 2.06796 R17 2.07350 -0.00011 -0.00022 0.00011 -0.00012 2.07338 R18 2.95318 0.00012 -0.00002 0.00006 0.00003 2.95321 R19 2.06374 0.00006 -0.00051 0.00061 0.00010 2.06384 R20 2.86601 -0.00032 -0.00138 0.00014 -0.00124 2.86476 R21 2.04981 -0.00008 -0.00010 -0.00007 -0.00017 2.04964 R22 2.68091 0.00090 -0.00193 0.00340 0.00152 2.68243 R23 2.30030 0.00077 0.00143 -0.00059 0.00083 2.30113 R24 2.68256 0.00054 0.00099 0.00096 0.00189 2.68445 R25 2.29950 0.00159 0.00101 0.00054 0.00155 2.30105 A1 1.91304 -0.00067 0.00449 -0.00314 0.00134 1.91438 A2 1.83455 -0.00007 -0.00158 0.00161 0.00000 1.83455 A3 1.96302 0.00052 0.00058 0.00156 0.00220 1.96523 A4 1.95772 0.00123 -0.00269 0.00513 0.00245 1.96017 A5 1.90313 0.00008 0.00327 -0.00554 -0.00226 1.90087 A6 1.89249 -0.00106 -0.00446 0.00089 -0.00358 1.88891 A7 1.91615 0.00039 -0.00410 0.00156 -0.00249 1.91366 A8 1.83335 0.00038 0.00073 0.00104 0.00163 1.83498 A9 1.96467 -0.00048 0.00339 -0.00282 0.00064 1.96531 A10 1.96327 -0.00110 -0.00021 -0.00258 -0.00276 1.96051 A11 1.89947 0.00001 -0.00572 0.00684 0.00109 1.90056 A12 1.88724 0.00078 0.00638 -0.00455 0.00188 1.88913 A13 2.11586 -0.00017 0.00137 -0.00151 -0.00014 2.11572 A14 2.16701 0.00007 -0.00037 0.00172 0.00136 2.16836 A15 2.00031 0.00010 -0.00102 -0.00022 -0.00121 1.99910 A16 1.88922 -0.00008 -0.00074 0.00092 0.00014 1.88937 A17 1.91342 -0.00017 -0.00370 0.00331 -0.00036 1.91305 A18 1.85208 0.00058 0.00548 -0.00348 0.00202 1.85410 A19 1.96303 0.00017 0.00424 -0.00184 0.00240 1.96544 A20 1.89273 -0.00021 -0.00464 0.00292 -0.00167 1.89105 A21 1.94914 -0.00026 -0.00057 -0.00187 -0.00249 1.94665 A22 1.90196 0.00015 -0.00525 0.00492 -0.00039 1.90157 A23 1.90914 0.00008 0.00535 -0.00372 0.00157 1.91071 A24 1.91062 -0.00023 -0.00220 0.00216 0.00014 1.91076 A25 1.87137 -0.00013 -0.00018 -0.00188 -0.00204 1.86933 A26 1.93407 0.00006 0.00144 -0.00132 0.00011 1.93418 A27 1.93599 0.00009 0.00085 -0.00019 0.00058 1.93657 A28 1.93401 0.00005 0.00206 -0.00115 0.00090 1.93491 A29 1.93655 -0.00009 -0.00067 0.00133 0.00058 1.93713 A30 1.91176 0.00008 0.00243 -0.00335 -0.00074 1.91103 A31 1.87091 -0.00004 -0.00133 0.00016 -0.00115 1.86976 A32 1.90126 -0.00014 0.00284 -0.00233 0.00047 1.90173 A33 1.90858 0.00012 -0.00548 0.00547 -0.00007 1.90852 A34 1.85063 0.00025 -0.00715 0.00953 0.00238 1.85302 A35 1.91301 0.00001 0.00254 -0.00202 0.00056 1.91357 A36 1.89108 -0.00009 0.00072 -0.00254 -0.00187 1.88921 A37 1.94573 -0.00012 -0.00160 0.00011 -0.00153 1.94420 A38 1.89092 -0.00012 0.00587 -0.00508 0.00085 1.89177 A39 1.96800 0.00008 -0.00071 0.00047 -0.00025 1.96775 A40 1.99733 0.00005 0.00037 0.00107 0.00148 1.99881 A41 2.16798 0.00011 0.00005 0.00001 0.00006 2.16804 A42 2.11787 -0.00016 -0.00045 -0.00109 -0.00154 2.11633 A43 1.90984 -0.00004 0.00240 -0.00333 -0.00099 1.90886 A44 2.25055 0.00029 -0.00002 0.00236 0.00222 2.25277 A45 2.11890 0.00006 0.00043 0.00233 0.00264 2.12155 A46 1.91057 -0.00039 0.00234 -0.00453 -0.00201 1.90856 A47 2.25016 0.00055 0.00134 0.00180 0.00372 2.25388 A48 2.11793 0.00015 -0.00051 0.00274 0.00281 2.12073 A49 1.93555 0.00016 -0.00384 0.00587 0.00186 1.93741 D1 -0.00549 -0.00017 0.00471 0.00360 0.00830 0.00281 D2 -2.12032 0.00070 0.00671 0.00523 0.01195 -2.10837 D3 2.11334 -0.00021 -0.00320 0.01152 0.00836 2.12170 D4 2.10181 0.00089 0.00297 0.00895 0.01191 2.11372 D5 -0.01303 0.00177 0.00497 0.01058 0.01556 0.00253 D6 -2.06255 0.00085 -0.00494 0.01687 0.01197 -2.05058 D7 -2.12568 -0.00015 -0.00305 0.01182 0.00875 -2.11693 D8 2.04267 0.00073 -0.00104 0.01345 0.01240 2.05507 D9 -0.00686 -0.00019 -0.01095 0.01974 0.00881 0.00196 D10 0.95199 0.00014 -0.00336 -0.00094 -0.00431 0.94768 D11 3.09907 0.00019 -0.00091 -0.00054 -0.00148 3.09758 D12 -1.07665 0.00013 -0.00042 -0.00300 -0.00347 -1.08012 D13 -1.07888 -0.00009 -0.00262 -0.00402 -0.00663 -1.08551 D14 1.06820 -0.00004 -0.00018 -0.00362 -0.00380 1.06439 D15 -3.10752 -0.00010 0.00032 -0.00608 -0.00579 -3.11331 D16 3.10783 0.00040 0.00249 -0.00467 -0.00218 3.10565 D17 -1.02829 0.00045 0.00494 -0.00427 0.00065 -1.02764 D18 1.07918 0.00039 0.00544 -0.00673 -0.00134 1.07784 D19 0.03350 -0.00161 -0.00360 -0.01609 -0.01965 0.01385 D20 3.07995 0.00223 0.08086 0.00070 0.08159 -3.12165 D21 2.11113 -0.00181 -0.00059 -0.01614 -0.01672 2.09441 D22 -1.12561 0.00203 0.08386 0.00065 0.08452 -1.04109 D23 -2.06940 -0.00165 -0.00116 -0.01925 -0.02040 -2.08980 D24 0.97705 0.00219 0.08329 -0.00245 0.08084 1.05788 D25 1.08134 -0.00002 -0.00044 -0.00428 -0.00463 1.07671 D26 -3.09952 -0.00001 -0.00513 0.00030 -0.00476 -3.10428 D27 -0.94538 0.00003 -0.00394 -0.00203 -0.00593 -0.95130 D28 3.11606 0.00003 -0.00229 -0.00356 -0.00587 3.11019 D29 -1.06479 0.00004 -0.00699 0.00102 -0.00601 -1.07080 D30 1.08935 0.00008 -0.00579 -0.00131 -0.00717 1.08218 D31 -1.07616 0.00032 0.00171 -0.00628 -0.00453 -1.08069 D32 1.02617 0.00033 -0.00298 -0.00170 -0.00466 1.02151 D33 -3.10287 0.00037 -0.00179 -0.00404 -0.00582 -3.10870 D34 -0.01137 -0.00139 -0.00480 -0.00198 -0.00676 -0.01813 D35 3.02757 0.00206 0.09184 -0.00179 0.09003 3.11760 D36 -2.09500 -0.00151 -0.00018 -0.00312 -0.00327 -2.09827 D37 0.94394 0.00195 0.09645 -0.00293 0.09352 1.03746 D38 2.09014 -0.00136 0.00283 -0.00700 -0.00417 2.08597 D39 -1.15411 0.00209 0.09946 -0.00682 0.09262 -1.06149 D40 2.13896 -0.00020 0.00824 -0.00507 0.00317 2.14213 D41 0.02228 -0.00004 0.01069 -0.00869 0.00199 0.02427 D42 -2.14213 0.00033 0.01190 -0.00717 0.00475 -2.13738 D43 -0.99935 -0.00027 -0.00089 -0.00191 -0.00278 -1.00213 D44 -3.11603 -0.00011 0.00156 -0.00553 -0.00396 -3.11999 D45 1.00275 0.00026 0.00277 -0.00401 -0.00120 1.00155 D46 -3.13980 -0.00014 -0.00531 0.00367 -0.00163 -3.14142 D47 0.00458 -0.00010 -0.01542 0.00915 -0.00629 -0.00170 D48 -0.00160 -0.00006 0.00412 0.00040 0.00453 0.00293 D49 -3.14040 -0.00003 -0.00600 0.00588 -0.00014 -3.14054 D50 -3.08417 0.00003 -0.02497 0.01747 -0.00751 -3.09167 D51 -1.04338 -0.00001 -0.02518 0.01592 -0.00929 -1.05267 D52 1.08126 0.00001 -0.02214 0.01469 -0.00748 1.07377 D53 1.17273 -0.00007 -0.02465 0.01676 -0.00789 1.16484 D54 -3.06967 -0.00011 -0.02486 0.01521 -0.00968 -3.07934 D55 -0.94503 -0.00009 -0.02182 0.01398 -0.00787 -0.95290 D56 -0.99995 0.00003 -0.02636 0.01828 -0.00808 -1.00803 D57 1.04083 0.00000 -0.02658 0.01673 -0.00986 1.03097 D58 -3.11771 0.00001 -0.02354 0.01551 -0.00806 -3.12577 D59 2.09236 0.00003 0.03621 -0.02555 0.01068 2.10303 D60 -2.11456 -0.00004 0.03545 -0.02525 0.01020 -2.10435 D61 -0.00573 0.00011 0.02977 -0.01977 0.01001 0.00427 D62 -0.00590 -0.00004 0.04323 -0.03223 0.01100 0.00511 D63 2.07038 -0.00011 0.04247 -0.03192 0.01052 2.08090 D64 -2.10398 0.00004 0.03680 -0.02644 0.01033 -2.09366 D65 -2.08242 0.00003 0.04197 -0.02890 0.01310 -2.06932 D66 -0.00614 -0.00004 0.04121 -0.02859 0.01262 0.00648 D67 2.10268 0.00011 0.03554 -0.02311 0.01243 2.11511 D68 -1.07221 0.00006 -0.02236 0.01562 -0.00671 -1.07892 D69 3.13002 -0.00003 -0.02020 0.01216 -0.00801 3.12201 D70 0.95461 0.00003 -0.02237 0.01508 -0.00726 0.94736 D71 3.09301 0.00003 -0.02820 0.02055 -0.00765 3.08536 D72 1.01206 -0.00007 -0.02605 0.01710 -0.00895 1.00311 D73 -1.16335 0.00000 -0.02821 0.02002 -0.00819 -1.17155 D74 1.05349 0.00008 -0.02513 0.01861 -0.00650 1.04698 D75 -1.02747 -0.00002 -0.02298 0.01516 -0.00780 -1.03526 D76 3.08031 0.00005 -0.02514 0.01808 -0.00704 3.07327 D77 0.99877 0.00012 -0.00092 0.00080 -0.00015 0.99862 D78 -2.14553 0.00009 0.00887 -0.00449 0.00436 -2.14116 D79 -1.00167 -0.00007 0.00406 -0.00644 -0.00242 -1.00408 D80 2.13722 -0.00010 0.01386 -0.01174 0.00210 2.13932 D81 3.11940 0.00011 0.00232 -0.00321 -0.00090 3.11850 D82 -0.02489 0.00008 0.01211 -0.00851 0.00361 -0.02128 D83 -0.04260 0.00078 0.00076 0.01545 0.01620 -0.02640 D84 -3.09752 -0.00273 -0.07618 0.00012 -0.07603 3.10964 D85 0.03379 0.00041 0.00261 -0.00829 -0.00568 0.02812 D86 -3.01431 -0.00276 -0.08535 -0.00844 -0.09383 -3.10814 Item Value Threshold Converged? Maximum Force 0.002764 0.000450 NO RMS Force 0.000694 0.000300 NO Maximum Displacement 0.105998 0.001800 NO RMS Displacement 0.013543 0.001200 NO Predicted change in Energy=-8.848418D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027879 0.828565 -0.767535 2 6 0 -0.042754 -0.717693 -0.834024 3 6 0 2.454751 0.690727 -0.516727 4 1 0 3.278912 1.307409 -0.858748 5 6 0 1.203488 1.309090 0.075426 6 1 0 1.238243 2.400713 0.084104 7 6 0 1.001570 0.730267 1.512581 8 1 0 1.814262 1.082675 2.155078 9 1 0 0.065761 1.117127 1.934551 10 6 0 0.982098 -0.829005 1.447643 11 1 0 1.781659 -1.254640 2.061698 12 1 0 0.033943 -1.226499 1.830811 13 6 0 1.177270 -1.291811 -0.032215 14 1 0 1.188340 -2.381059 -0.110820 15 6 0 2.442079 -0.652474 -0.570420 16 1 0 3.254251 -1.254931 -0.962633 17 6 0 0.049447 1.286621 -2.214520 18 6 0 0.030620 -1.051810 -2.314078 19 8 0 0.059944 0.152091 -3.067551 20 8 0 0.103753 2.418878 -2.659323 21 8 0 0.068633 -2.142123 -2.854890 22 1 0 -0.966508 -1.147771 -0.430699 23 1 0 -0.942806 1.239958 -0.326182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547758 0.000000 3 C 2.499070 2.884763 0.000000 4 H 3.342525 3.890388 1.084674 0.000000 5 C 1.567721 2.547168 1.516138 2.275977 0.000000 6 H 2.190890 3.494047 2.182874 2.499723 1.092211 7 C 2.503669 2.948517 2.496275 3.338051 1.562441 8 H 3.464061 3.952792 2.775318 3.358400 2.179280 9 H 2.719064 3.323153 3.449326 4.261815 2.188063 10 C 2.945268 2.503740 2.887393 3.893464 2.550184 11 H 3.952054 3.464391 3.299361 4.163516 3.294278 12 H 3.313384 2.714059 3.879047 4.917748 3.298246 13 C 2.547366 1.568747 2.407731 3.443255 2.603259 14 H 3.494589 2.192123 3.347302 4.305193 3.694877 15 C 2.886697 2.499627 1.344334 2.150480 2.408103 16 H 3.892479 3.342965 2.150260 2.564564 3.443457 17 C 1.519723 2.435475 3.003843 3.502569 2.564403 18 C 2.435370 1.519071 3.484726 4.270281 3.557976 19 O 2.399042 2.399107 3.540047 4.071281 3.539018 20 O 2.474931 3.631977 3.620002 3.815634 3.149587 21 O 3.631990 2.474936 4.380138 5.117592 4.667496 22 H 2.213682 1.095882 3.884905 4.922878 3.316807 23 H 1.095960 2.213683 3.446934 4.255712 2.184639 6 7 8 9 10 6 H 0.000000 7 C 2.210645 0.000000 8 H 2.521499 1.094286 0.000000 9 H 2.538988 1.097022 1.762689 0.000000 10 C 3.515100 1.560744 2.201700 2.205488 0.000000 11 H 4.191394 2.202254 2.339407 2.930145 1.094317 12 H 4.202142 2.206016 2.933764 2.346137 1.097186 13 C 3.694859 2.550699 3.290622 3.302514 1.562773 14 H 4.786004 3.514351 4.186112 4.204882 2.209121 15 C 3.346577 2.885469 3.291388 3.879852 2.497055 16 H 4.303914 3.891307 4.154286 4.918008 3.339689 17 C 2.817464 3.886817 4.716942 4.152563 4.330951 18 C 4.373733 4.331496 5.264101 4.770364 3.886578 19 O 4.046927 4.711535 5.587439 5.094346 4.711676 20 O 2.968802 4.589365 5.281073 4.774901 5.309180 21 O 5.535615 5.309971 6.208568 5.793226 4.590260 22 H 4.209238 3.343156 4.403841 3.433621 2.725223 23 H 2.504528 2.724231 3.712521 2.478551 3.336512 11 12 13 14 15 11 H 0.000000 12 H 1.763126 0.000000 13 C 2.179711 2.186854 0.000000 14 H 2.518071 2.536844 1.092137 0.000000 15 C 2.779712 3.448846 1.515968 2.184285 0.000000 16 H 3.363793 4.263159 2.276157 2.502347 1.084624 17 C 5.267314 4.762427 3.561284 4.378870 3.491108 18 C 4.717487 4.148570 2.565015 2.821624 3.002490 19 O 5.590384 5.088727 3.542109 4.053688 3.543664 20 O 6.212740 5.784026 4.671547 5.541714 4.389133 21 O 5.281564 4.774449 3.149539 2.973340 3.615398 22 H 3.711588 2.474173 2.185250 2.503336 3.447217 23 H 4.398602 3.419075 3.315266 4.207128 3.885666 16 17 18 19 20 16 H 0.000000 17 C 4.277554 0.000000 18 C 3.501351 2.340624 0.000000 19 O 4.076026 1.419483 1.420549 0.000000 20 O 5.128476 1.217706 3.488584 2.303670 0.000000 21 O 3.809975 3.488083 1.217664 2.304065 4.565327 22 H 4.255496 3.184406 2.133210 3.113877 4.339725 23 H 4.923904 2.133673 3.186139 3.115135 2.815792 21 22 23 21 O 0.000000 22 H 2.817260 0.000000 23 H 4.342331 2.390132 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 -0.131501 -0.774596 -0.761817 2 6 0 -0.130946 0.773160 -0.764116 3 6 0 0.969488 -0.668594 1.479151 4 1 0 0.907329 -1.276554 2.375275 5 6 0 1.063779 -1.301845 0.104823 6 1 0 1.035934 -2.393052 0.142450 7 6 0 2.366012 -0.784873 -0.586664 8 1 0 3.234064 -1.171858 -0.044270 9 1 0 2.420276 -1.182028 -1.607830 10 6 0 2.367000 0.775854 -0.593907 11 1 0 3.238075 1.167495 -0.059702 12 1 0 2.415129 1.164077 -1.618984 13 6 0 1.068232 1.301403 0.098380 14 1 0 1.046319 2.392919 0.127979 15 6 0 0.973866 0.675729 1.475981 16 1 0 0.914146 1.287993 2.369276 17 6 0 -1.480787 -1.169450 -0.184689 18 6 0 -1.477745 1.171172 -0.185068 19 8 0 -2.226597 0.001233 0.112292 20 8 0 -1.928591 -2.281549 0.028658 21 8 0 -1.923398 2.283775 0.029901 22 1 0 -0.054045 1.192847 -1.773525 23 1 0 -0.052921 -1.197282 -1.769929 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2563711 0.8870945 0.6528759 Standard basis: 6-31G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 326 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6228231845 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.565766139 A.U. after 13 cycles Convg = 0.6723D-08 -V/T = 2.0056 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 -0.000217812 0.000197911 -0.000182079 2 6 0.000265173 -0.000289128 0.000309949 3 6 0.000468857 -0.000134190 0.000169254 4 1 0.000018686 -0.000002383 -0.000005365 5 6 -0.000027751 -0.000073905 -0.000118403 6 1 -0.000078806 0.000068090 0.000194632 7 6 -0.000055464 0.000108698 0.000106024 8 1 0.000064697 0.000045839 -0.000048871 9 1 -0.000064175 0.000039204 -0.000023152 10 6 -0.000145778 -0.000220301 -0.000104584 11 1 0.000034791 0.000014790 -0.000043397 12 1 0.000049287 0.000074898 0.000089733 13 6 -0.000393309 0.000243990 0.000122833 14 1 0.000052995 -0.000086195 -0.000081302 15 6 0.000299554 0.000096346 -0.000230958 16 1 0.000039221 -0.000060321 0.000028662 17 6 -0.000290092 -0.000088469 0.000562265 18 6 -0.000241429 0.000198429 0.000047938 19 8 0.000220790 -0.000217356 -0.000685089 20 8 0.000080296 -0.000359923 -0.000092842 21 8 0.000051384 0.000449153 0.000052562 22 1 -0.000089840 0.000056508 -0.000017196 23 1 -0.000041275 -0.000061686 -0.000050617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000685089 RMS 0.000197669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000460092 RMS 0.000109478 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 7 8 9 DE= -8.77D-04 DEPred=-8.85D-04 R= 9.91D-01 SS= 1.41D+00 RLast= 2.57D-01 DXNew= 1.0091D+00 7.7052D-01 Trust test= 9.91D-01 RLast= 2.57D-01 DXMaxT set to 7.71D-01 ITU= 1 -1 1 0 -1 1 1 1 0 Eigenvalues --- 0.00340 0.00452 0.00735 0.00989 0.01507 Eigenvalues --- 0.01902 0.02027 0.02045 0.02857 0.03319 Eigenvalues --- 0.03771 0.03870 0.04414 0.04650 0.04818 Eigenvalues --- 0.04926 0.04977 0.05061 0.05138 0.05470 Eigenvalues --- 0.05648 0.06412 0.07524 0.07739 0.07853 Eigenvalues --- 0.08145 0.08554 0.08815 0.09501 0.10563 Eigenvalues --- 0.12223 0.15938 0.16008 0.16405 0.18939 Eigenvalues --- 0.21614 0.22917 0.23451 0.24967 0.25171 Eigenvalues --- 0.25761 0.26489 0.27247 0.28098 0.28559 Eigenvalues --- 0.29147 0.29582 0.30949 0.34421 0.36953 Eigenvalues --- 0.37191 0.37213 0.37230 0.37230 0.37230 Eigenvalues --- 0.37234 0.37236 0.37243 0.37471 0.37937 Eigenvalues --- 0.51921 0.77523 0.80297 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-4.01297836D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.96965 0.00738 0.02642 -0.00345 Iteration 1 RMS(Cart)= 0.00174534 RMS(Int)= 0.00000375 Iteration 2 RMS(Cart)= 0.00000227 RMS(Int)= 0.00000316 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000316 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92484 -0.00011 -0.00019 -0.00009 -0.00028 2.92456 R2 2.96256 0.00028 -0.00001 0.00081 0.00080 2.96336 R3 2.87186 -0.00014 0.00007 -0.00056 -0.00049 2.87137 R4 2.07106 -0.00001 -0.00001 -0.00008 -0.00009 2.07097 R5 2.96450 -0.00005 0.00006 -0.00071 -0.00065 2.96385 R6 2.87063 0.00009 -0.00002 0.00056 0.00053 2.87116 R7 2.07092 0.00005 -0.00002 0.00010 0.00009 2.07100 R8 2.04974 0.00002 -0.00001 0.00001 0.00000 2.04974 R9 2.86509 0.00039 0.00014 0.00114 0.00129 2.86637 R10 2.54042 -0.00005 0.00002 -0.00010 -0.00009 2.54034 R11 2.06398 0.00007 -0.00004 0.00018 0.00014 2.06412 R12 2.95259 -0.00006 -0.00009 0.00002 -0.00007 2.95251 R13 2.06790 0.00004 -0.00002 0.00005 0.00003 2.06793 R14 2.07307 0.00005 -0.00001 0.00006 0.00005 2.07312 R15 2.94938 0.00009 -0.00006 0.00053 0.00047 2.94985 R16 2.06796 0.00000 -0.00002 -0.00004 -0.00006 2.06790 R17 2.07338 -0.00005 -0.00001 -0.00021 -0.00022 2.07316 R18 2.95321 -0.00001 -0.00002 -0.00016 -0.00018 2.95304 R19 2.06384 0.00009 -0.00003 0.00020 0.00018 2.06402 R20 2.86476 0.00034 0.00001 0.00119 0.00120 2.86596 R21 2.04964 0.00005 0.00000 0.00008 0.00008 2.04972 R22 2.68243 0.00010 -0.00011 0.00051 0.00040 2.68283 R23 2.30113 -0.00030 0.00002 -0.00020 -0.00018 2.30095 R24 2.68445 -0.00020 -0.00005 -0.00043 -0.00048 2.68396 R25 2.30105 -0.00043 -0.00002 -0.00026 -0.00028 2.30078 A1 1.91438 -0.00006 0.00007 -0.00063 -0.00056 1.91382 A2 1.83455 -0.00008 -0.00004 -0.00025 -0.00029 1.83426 A3 1.96523 0.00001 -0.00006 -0.00047 -0.00053 1.96469 A4 1.96017 0.00011 -0.00010 0.00089 0.00079 1.96096 A5 1.90087 0.00003 0.00015 0.00019 0.00034 1.90121 A6 1.88891 0.00000 -0.00003 0.00028 0.00026 1.88916 A7 1.91366 0.00007 0.00000 0.00016 0.00016 1.91382 A8 1.83498 -0.00016 -0.00005 -0.00058 -0.00064 1.83434 A9 1.96531 -0.00001 0.00004 -0.00091 -0.00087 1.96444 A10 1.96051 0.00009 0.00004 0.00026 0.00030 1.96081 A11 1.90056 -0.00001 -0.00017 0.00117 0.00100 1.90156 A12 1.88913 0.00002 0.00016 -0.00018 -0.00002 1.88910 A13 2.11572 0.00004 0.00004 0.00025 0.00030 2.11602 A14 2.16836 0.00001 -0.00007 0.00022 0.00014 2.16850 A15 1.99910 -0.00005 0.00003 -0.00046 -0.00044 1.99867 A16 1.88937 0.00012 -0.00001 0.00159 0.00158 1.89095 A17 1.91305 0.00003 -0.00010 0.00037 0.00027 1.91332 A18 1.85410 -0.00005 0.00003 -0.00024 -0.00021 1.85389 A19 1.96544 0.00001 0.00003 0.00069 0.00072 1.96616 A20 1.89105 -0.00003 -0.00004 -0.00047 -0.00051 1.89054 A21 1.94665 -0.00008 0.00008 -0.00190 -0.00181 1.94483 A22 1.90157 -0.00008 -0.00010 -0.00062 -0.00071 1.90086 A23 1.91071 0.00002 0.00006 -0.00014 -0.00008 1.91063 A24 1.91076 -0.00002 -0.00008 -0.00019 -0.00027 1.91049 A25 1.86933 0.00002 0.00008 0.00038 0.00046 1.86979 A26 1.93418 0.00007 0.00005 0.00019 0.00025 1.93442 A27 1.93657 -0.00001 -0.00001 0.00036 0.00035 1.93692 A28 1.93491 0.00002 0.00001 -0.00044 -0.00043 1.93448 A29 1.93713 -0.00007 -0.00003 -0.00007 -0.00009 1.93704 A30 1.91103 0.00000 0.00011 -0.00046 -0.00035 1.91068 A31 1.86976 0.00000 0.00001 0.00010 0.00011 1.86988 A32 1.90173 -0.00003 0.00003 -0.00072 -0.00070 1.90103 A33 1.90852 0.00009 -0.00014 0.00162 0.00149 1.91000 A34 1.85302 -0.00004 -0.00025 0.00084 0.00058 1.85360 A35 1.91357 -0.00003 0.00006 -0.00033 -0.00027 1.91330 A36 1.88921 0.00014 0.00007 0.00106 0.00113 1.89034 A37 1.94420 0.00005 0.00001 0.00023 0.00024 1.94444 A38 1.89177 -0.00002 0.00012 -0.00065 -0.00053 1.89124 A39 1.96775 -0.00009 -0.00001 -0.00102 -0.00103 1.96672 A40 1.99881 -0.00005 -0.00006 -0.00039 -0.00045 1.99836 A41 2.16804 0.00006 0.00000 0.00038 0.00038 2.16842 A42 2.11633 -0.00001 0.00006 0.00001 0.00007 2.11640 A43 1.90886 0.00034 0.00012 0.00129 0.00142 1.91027 A44 2.25277 0.00008 -0.00008 0.00020 0.00014 2.25290 A45 2.12155 -0.00042 -0.00007 -0.00150 -0.00157 2.11998 A46 1.90856 0.00036 0.00017 0.00128 0.00144 1.91001 A47 2.25388 -0.00001 -0.00011 -0.00014 -0.00023 2.25364 A48 2.12073 -0.00036 -0.00010 -0.00114 -0.00122 2.11951 A49 1.93741 -0.00046 -0.00020 -0.00162 -0.00183 1.93558 D1 0.00281 -0.00001 -0.00002 -0.00150 -0.00152 0.00129 D2 -2.10837 -0.00007 -0.00003 -0.00156 -0.00159 -2.10996 D3 2.12170 0.00001 -0.00021 -0.00051 -0.00072 2.12098 D4 2.11372 0.00004 -0.00012 -0.00093 -0.00105 2.11267 D5 0.00253 -0.00002 -0.00014 -0.00098 -0.00112 0.00141 D6 -2.05058 0.00006 -0.00032 0.00007 -0.00025 -2.05083 D7 -2.11693 -0.00001 -0.00021 -0.00098 -0.00119 -2.11813 D8 2.05507 -0.00007 -0.00023 -0.00104 -0.00127 2.05380 D9 0.00196 0.00002 -0.00041 0.00001 -0.00039 0.00156 D10 0.94768 -0.00004 -0.00005 0.00052 0.00047 0.94815 D11 3.09758 0.00007 -0.00008 0.00262 0.00255 3.10013 D12 -1.08012 -0.00003 -0.00002 0.00042 0.00040 -1.07972 D13 -1.08551 0.00003 0.00001 0.00069 0.00071 -1.08480 D14 1.06439 0.00014 -0.00001 0.00279 0.00279 1.06718 D15 -3.11331 0.00004 0.00005 0.00059 0.00064 -3.11267 D16 3.10565 -0.00005 0.00001 -0.00035 -0.00034 3.10531 D17 -1.02764 0.00006 -0.00001 0.00175 0.00174 -1.02590 D18 1.07784 -0.00005 0.00005 -0.00045 -0.00040 1.07743 D19 0.01385 -0.00002 0.00050 -0.00150 -0.00100 0.01285 D20 -3.12165 0.00005 -0.00012 0.00118 0.00106 -3.12059 D21 2.09441 -0.00009 0.00051 -0.00194 -0.00143 2.09297 D22 -1.04109 -0.00001 -0.00012 0.00074 0.00062 -1.04047 D23 -2.08980 0.00001 0.00061 -0.00096 -0.00035 -2.09015 D24 1.05788 0.00009 -0.00001 0.00172 0.00171 1.05959 D25 1.07671 0.00004 0.00003 0.00112 0.00115 1.07786 D26 -3.10428 0.00005 -0.00007 0.00171 0.00163 -3.10265 D27 -0.95130 0.00002 -0.00001 0.00093 0.00092 -0.95038 D28 3.11019 -0.00005 -0.00001 0.00066 0.00064 3.11083 D29 -1.07080 -0.00004 -0.00012 0.00125 0.00112 -1.06968 D30 1.08218 -0.00007 -0.00005 0.00047 0.00041 1.08259 D31 -1.08069 0.00002 0.00009 0.00138 0.00147 -1.07922 D32 1.02151 0.00003 -0.00001 0.00197 0.00196 1.02347 D33 -3.10870 0.00000 0.00005 0.00119 0.00124 -3.10745 D34 -0.01813 0.00006 -0.00026 0.00315 0.00289 -0.01524 D35 3.11760 0.00000 -0.00001 0.00091 0.00090 3.11850 D36 -2.09827 0.00002 -0.00025 0.00318 0.00293 -2.09534 D37 1.03746 -0.00003 0.00000 0.00094 0.00094 1.03840 D38 2.08597 -0.00003 -0.00016 0.00168 0.00151 2.08748 D39 -1.06149 -0.00009 0.00009 -0.00056 -0.00048 -1.06196 D40 2.14213 0.00006 0.00017 0.00023 0.00040 2.14253 D41 0.02427 -0.00007 0.00027 -0.00177 -0.00150 0.02277 D42 -2.13738 0.00005 0.00018 0.00053 0.00070 -2.13667 D43 -1.00213 0.00013 0.00006 0.00248 0.00254 -0.99959 D44 -3.11999 0.00000 0.00017 0.00048 0.00065 -3.11934 D45 1.00155 0.00012 0.00007 0.00278 0.00285 1.00440 D46 -3.14142 0.00002 -0.00010 -0.00081 -0.00091 3.14085 D47 -0.00170 0.00003 -0.00027 0.00248 0.00221 0.00051 D48 0.00293 -0.00006 0.00001 -0.00314 -0.00313 -0.00020 D49 -3.14054 -0.00004 -0.00016 0.00015 -0.00001 -3.14055 D50 -3.09167 0.00003 -0.00033 0.00219 0.00186 -3.08982 D51 -1.05267 0.00002 -0.00026 0.00222 0.00196 -1.05072 D52 1.07377 0.00001 -0.00029 0.00246 0.00216 1.07594 D53 1.16484 -0.00006 -0.00032 0.00070 0.00038 1.16522 D54 -3.07934 -0.00008 -0.00025 0.00073 0.00048 -3.07887 D55 -0.95290 -0.00008 -0.00028 0.00096 0.00068 -0.95221 D56 -1.00803 0.00000 -0.00039 0.00143 0.00104 -1.00699 D57 1.03097 -0.00001 -0.00032 0.00146 0.00114 1.03212 D58 -3.12577 -0.00002 -0.00035 0.00170 0.00135 -3.12442 D59 2.10303 -0.00005 0.00054 -0.00480 -0.00426 2.09877 D60 -2.10435 -0.00008 0.00054 -0.00500 -0.00446 -2.10881 D61 0.00427 -0.00001 0.00043 -0.00333 -0.00289 0.00138 D62 0.00511 0.00002 0.00068 -0.00404 -0.00336 0.00175 D63 2.08090 -0.00001 0.00068 -0.00424 -0.00356 2.07735 D64 -2.09366 0.00006 0.00057 -0.00256 -0.00199 -2.09565 D65 -2.06932 -0.00004 0.00056 -0.00487 -0.00432 -2.07363 D66 0.00648 -0.00007 0.00056 -0.00508 -0.00452 0.00196 D67 2.11511 -0.00001 0.00045 -0.00340 -0.00295 2.11216 D68 -1.07892 -0.00004 -0.00033 0.00189 0.00156 -1.07736 D69 3.12201 0.00000 -0.00025 0.00164 0.00140 3.12341 D70 0.94736 0.00010 -0.00032 0.00323 0.00291 0.95027 D71 3.08536 -0.00003 -0.00042 0.00317 0.00275 3.08810 D72 1.00311 0.00000 -0.00034 0.00292 0.00258 1.00569 D73 -1.17155 0.00010 -0.00042 0.00451 0.00410 -1.16745 D74 1.04698 -0.00007 -0.00037 0.00254 0.00217 1.04915 D75 -1.03526 -0.00003 -0.00030 0.00230 0.00200 -1.03326 D76 3.07327 0.00007 -0.00037 0.00389 0.00352 3.07678 D77 0.99862 -0.00001 -0.00005 0.00168 0.00163 1.00025 D78 -2.14116 -0.00002 0.00012 -0.00151 -0.00139 -2.14255 D79 -1.00408 -0.00002 0.00016 0.00048 0.00064 -1.00344 D80 2.13932 -0.00004 0.00032 -0.00270 -0.00238 2.13694 D81 3.11850 0.00000 0.00007 0.00135 0.00142 3.11992 D82 -0.02128 -0.00002 0.00024 -0.00184 -0.00160 -0.02288 D83 -0.02640 0.00007 -0.00070 0.00366 0.00296 -0.02344 D84 3.10964 0.00000 -0.00013 0.00123 0.00110 3.11074 D85 0.02812 -0.00009 0.00060 -0.00433 -0.00372 0.02440 D86 -3.10814 -0.00004 0.00038 -0.00229 -0.00191 -3.11006 Item Value Threshold Converged? Maximum Force 0.000460 0.000450 NO RMS Force 0.000109 0.000300 YES Maximum Displacement 0.007520 0.001800 NO RMS Displacement 0.001746 0.001200 NO Predicted change in Energy=-5.446030D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028194 0.828926 -0.768132 2 6 0 -0.043486 -0.717221 -0.833625 3 6 0 2.456495 0.690768 -0.514788 4 1 0 3.281244 1.307495 -0.855306 5 6 0 1.203437 1.308924 0.075525 6 1 0 1.237771 2.400615 0.086183 7 6 0 1.000371 0.730106 1.512478 8 1 0 1.812187 1.083910 2.155344 9 1 0 0.063519 1.115966 1.933118 10 6 0 0.983211 -0.829433 1.447382 11 1 0 1.785341 -1.253413 2.059173 12 1 0 0.036954 -1.228368 1.833402 13 6 0 1.176861 -1.291218 -0.032894 14 1 0 1.188177 -2.380487 -0.112472 15 6 0 2.442705 -0.652277 -0.570921 16 1 0 3.255155 -1.255160 -0.962015 17 6 0 0.049328 1.285535 -2.215292 18 6 0 0.028280 -1.051397 -2.314032 19 8 0 0.060988 0.151216 -3.068939 20 8 0 0.104981 2.417181 -2.661222 21 8 0 0.064654 -2.141715 -2.854617 22 1 0 -0.967638 -1.145943 -0.429646 23 1 0 -0.943267 1.240296 -0.327178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547608 0.000000 3 C 2.501390 2.886866 0.000000 4 H 3.344998 3.892785 1.084673 0.000000 5 C 1.568142 2.546887 1.516820 2.276781 0.000000 6 H 2.191513 3.494076 2.184040 2.501419 1.092283 7 C 2.503777 2.947642 2.496328 3.337988 1.562402 8 H 3.463919 3.952408 2.774761 3.357400 2.178728 9 H 2.718006 3.320676 3.449547 4.262129 2.187989 10 C 2.946455 2.503936 2.886467 3.892274 2.550110 11 H 3.952050 3.464158 3.294778 4.158145 3.292270 12 H 3.317331 2.716759 3.879595 4.917842 3.299797 13 C 2.547105 1.568403 2.407894 3.443560 2.602537 14 H 3.494249 2.191691 3.347102 4.305107 3.694229 15 C 2.887594 2.500876 1.344288 2.150518 2.408317 16 H 3.893763 3.344682 2.150466 2.565009 3.443917 17 C 1.519465 2.434882 3.006646 3.506469 2.565221 18 C 2.434873 1.519351 3.488359 4.274813 3.558383 19 O 2.400199 2.400359 3.543058 4.075194 3.540216 20 O 2.474688 3.631340 3.621781 3.818558 3.150337 21 O 3.631356 2.474932 4.383910 5.122573 4.667919 22 H 2.212969 1.095928 3.886572 4.924789 3.315891 23 H 1.095913 2.213135 3.448995 4.257926 2.185227 6 7 8 9 10 6 H 0.000000 7 C 2.209361 0.000000 8 H 2.518947 1.094303 0.000000 9 H 2.537786 1.097049 1.763023 0.000000 10 C 3.514381 1.560992 2.202111 2.205980 0.000000 11 H 4.188609 2.202136 2.339455 2.931641 1.094285 12 H 4.202886 2.206079 2.932870 2.346604 1.097070 13 C 3.694255 2.550506 3.291392 3.301404 1.562679 14 H 4.785484 3.514474 4.187413 4.204103 2.209282 15 C 3.347208 2.886497 3.293087 3.880390 2.497010 16 H 4.305026 3.892101 4.155879 4.918391 3.338887 17 C 2.820033 3.887063 4.717074 4.151899 4.331329 18 C 4.374961 4.331385 5.264711 4.768332 3.887081 19 O 4.049618 4.712424 5.588359 5.094244 4.712677 20 O 2.971821 4.589958 5.281238 4.775232 5.309653 21 O 5.536901 5.309845 6.209529 5.790932 4.590537 22 H 4.208085 3.341327 4.402481 3.429602 2.725660 23 H 2.504823 2.724401 3.712129 2.477502 3.338287 11 12 13 14 15 11 H 0.000000 12 H 1.763081 0.000000 13 C 2.179088 2.187784 0.000000 14 H 2.518520 2.537542 1.092230 0.000000 15 C 2.776849 3.449680 1.516602 2.184199 0.000000 16 H 3.359752 4.262850 2.276812 2.502095 1.084664 17 C 5.266028 4.765689 3.560035 4.377048 3.491035 18 C 4.717308 4.151217 2.565217 2.821118 3.004527 19 O 5.589625 5.092816 3.541660 4.052255 3.543765 20 O 6.211199 5.787599 4.670038 5.539590 4.388153 21 O 5.281589 4.776243 3.149995 2.972991 3.617848 22 H 3.712770 2.477375 2.185724 2.504444 3.448783 23 H 4.399836 3.423922 3.315133 4.207044 3.886651 16 17 18 19 20 16 H 0.000000 17 C 4.278220 0.000000 18 C 3.504596 2.339112 0.000000 19 O 4.076730 1.419693 1.420293 0.000000 20 O 5.128059 1.217609 3.486755 2.302774 0.000000 21 O 3.814082 3.486405 1.217518 2.302929 4.563175 22 H 4.257620 3.183526 2.133472 3.115536 4.338928 23 H 4.925146 2.133604 3.184862 3.116388 2.816318 21 22 23 21 O 0.000000 22 H 2.817388 0.000000 23 H 4.340720 2.388562 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 -0.131728 -0.774404 -0.762509 2 6 0 -0.131301 0.773204 -0.763993 3 6 0 0.973182 -0.669803 1.479184 4 1 0 0.913343 -1.278811 2.374753 5 6 0 1.064970 -1.301321 0.103138 6 1 0 1.039488 -2.392730 0.138603 7 6 0 2.366039 -0.782876 -0.589347 8 1 0 3.234513 -1.171293 -0.048622 9 1 0 2.418571 -1.177911 -1.611455 10 6 0 2.366771 0.778111 -0.592807 11 1 0 3.236521 1.168151 -0.055347 12 1 0 2.417660 1.168687 -1.616732 13 6 0 1.067000 1.301213 0.099238 14 1 0 1.043631 2.392746 0.130507 15 6 0 0.974086 0.674483 1.477156 16 1 0 0.915519 1.286194 2.370955 17 6 0 -1.480588 -1.169180 -0.185012 18 6 0 -1.478993 1.169931 -0.185406 19 8 0 -2.227153 0.000572 0.114739 20 8 0 -1.928214 -2.281108 0.029048 21 8 0 -1.925573 2.282066 0.029235 22 1 0 -0.054627 1.192567 -1.773604 23 1 0 -0.053717 -1.195993 -1.771073 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2567639 0.8865068 0.6528300 Standard basis: 6-31G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 326 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.5670667054 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -612.565771521 A.U. after 9 cycles Convg = 0.9538D-08 -V/T = 2.0056 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 0.000026102 0.000065899 -0.000110005 2 6 0.000075483 -0.000125145 0.000001836 3 6 -0.000051917 0.000022727 -0.000072321 4 1 0.000002698 0.000027909 0.000026887 5 6 0.000059910 0.000066378 -0.000053091 6 1 -0.000014129 0.000026470 0.000013453 7 6 -0.000019905 -0.000035758 0.000035495 8 1 0.000009184 0.000005663 0.000013842 9 1 -0.000035677 0.000007235 -0.000005508 10 6 -0.000008135 -0.000016944 -0.000067240 11 1 0.000018559 -0.000014658 0.000008383 12 1 -0.000017467 0.000014824 0.000016759 13 6 -0.000178134 -0.000008383 -0.000018626 14 1 0.000018602 -0.000051583 -0.000026474 15 6 0.000044386 0.000054945 0.000070376 16 1 -0.000012102 -0.000045757 0.000012669 17 6 0.000052725 0.000247502 0.000138483 18 6 0.000022963 -0.000051040 -0.000063427 19 8 0.000000966 -0.000132270 0.000043768 20 8 -0.000000498 -0.000067000 0.000005407 21 8 -0.000003605 0.000025458 0.000052656 22 1 0.000010711 -0.000044855 -0.000004132 23 1 -0.000000722 0.000028384 -0.000019192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000247502 RMS 0.000059037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000155180 RMS 0.000029860 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 7 8 9 10 DE= -5.38D-06 DEPred=-5.45D-06 R= 9.88D-01 SS= 1.41D+00 RLast= 1.97D-02 DXNew= 1.2959D+00 5.9107D-02 Trust test= 9.88D-01 RLast= 1.97D-02 DXMaxT set to 7.71D-01 ITU= 1 1 -1 1 0 -1 1 1 1 0 Eigenvalues --- 0.00328 0.00447 0.00731 0.00987 0.01506 Eigenvalues --- 0.01906 0.02020 0.02100 0.02879 0.03261 Eigenvalues --- 0.03773 0.03861 0.04453 0.04633 0.04834 Eigenvalues --- 0.04920 0.04992 0.05063 0.05144 0.05484 Eigenvalues --- 0.05634 0.06529 0.07531 0.07737 0.07816 Eigenvalues --- 0.08265 0.08547 0.08823 0.09468 0.10558 Eigenvalues --- 0.12153 0.15907 0.16010 0.16416 0.18931 Eigenvalues --- 0.21790 0.22383 0.23275 0.24916 0.25255 Eigenvalues --- 0.25731 0.26800 0.27265 0.28286 0.28656 Eigenvalues --- 0.29017 0.30387 0.32018 0.34710 0.36954 Eigenvalues --- 0.37053 0.37206 0.37229 0.37230 0.37230 Eigenvalues --- 0.37236 0.37238 0.37248 0.37469 0.37862 Eigenvalues --- 0.52105 0.76883 0.80315 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.93395637D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96557 0.05674 -0.00408 -0.02010 0.00188 Iteration 1 RMS(Cart)= 0.00057845 RMS(Int)= 0.00000174 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000174 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92456 0.00016 0.00015 0.00038 0.00053 2.92509 R2 2.96336 -0.00003 -0.00002 0.00003 0.00001 2.96337 R3 2.87137 -0.00011 -0.00004 -0.00037 -0.00041 2.87096 R4 2.07097 0.00001 0.00001 0.00002 0.00003 2.07101 R5 2.96385 -0.00012 -0.00004 -0.00046 -0.00050 2.96335 R6 2.87116 -0.00007 0.00001 -0.00022 -0.00021 2.87095 R7 2.07100 0.00001 0.00001 0.00005 0.00006 2.07107 R8 2.04974 0.00001 0.00001 0.00003 0.00004 2.04978 R9 2.86637 -0.00003 -0.00015 0.00007 -0.00008 2.86630 R10 2.54034 0.00006 -0.00001 0.00010 0.00009 2.54043 R11 2.06412 0.00003 0.00002 0.00008 0.00010 2.06422 R12 2.95251 0.00005 0.00007 0.00021 0.00028 2.95279 R13 2.06793 0.00002 0.00001 0.00007 0.00008 2.06802 R14 2.07312 0.00002 0.00001 0.00009 0.00009 2.07321 R15 2.94985 0.00003 0.00004 0.00011 0.00015 2.94999 R16 2.06790 0.00003 0.00002 0.00008 0.00009 2.06799 R17 2.07316 0.00001 0.00001 0.00002 0.00003 2.07319 R18 2.95304 -0.00003 0.00002 -0.00018 -0.00016 2.95287 R19 2.06402 0.00005 0.00001 0.00017 0.00018 2.06420 R20 2.86596 0.00004 -0.00004 0.00031 0.00026 2.86623 R21 2.04972 0.00001 0.00000 0.00006 0.00006 2.04978 R22 2.68283 0.00013 0.00007 0.00028 0.00035 2.68318 R23 2.30095 -0.00007 -0.00001 -0.00015 -0.00016 2.30079 R24 2.68396 -0.00003 0.00005 -0.00019 -0.00014 2.68382 R25 2.30078 -0.00005 0.00002 -0.00016 -0.00014 2.30063 A1 1.91382 0.00000 -0.00004 0.00002 -0.00003 1.91379 A2 1.83426 0.00003 0.00004 0.00004 0.00009 1.83434 A3 1.96469 0.00000 0.00006 0.00010 0.00017 1.96486 A4 1.96096 -0.00003 0.00006 -0.00021 -0.00015 1.96081 A5 1.90121 0.00001 -0.00013 0.00009 -0.00004 1.90117 A6 1.88916 -0.00001 0.00002 -0.00006 -0.00004 1.88913 A7 1.91382 0.00000 0.00001 0.00011 0.00012 1.91394 A8 1.83434 0.00001 0.00006 -0.00008 -0.00002 1.83432 A9 1.96444 0.00002 -0.00002 0.00028 0.00026 1.96470 A10 1.96081 -0.00001 -0.00005 -0.00006 -0.00011 1.96070 A11 1.90156 -0.00001 0.00011 -0.00019 -0.00008 1.90148 A12 1.88910 -0.00001 -0.00012 -0.00004 -0.00017 1.88894 A13 2.11602 -0.00003 -0.00005 -0.00011 -0.00015 2.11586 A14 2.16850 0.00003 0.00005 0.00017 0.00021 2.16872 A15 1.99867 -0.00001 0.00000 -0.00006 -0.00006 1.99860 A16 1.89095 -0.00001 -0.00004 -0.00022 -0.00026 1.89069 A17 1.91332 0.00001 0.00007 0.00002 0.00009 1.91341 A18 1.85389 -0.00001 -0.00004 -0.00009 -0.00013 1.85376 A19 1.96616 0.00001 -0.00006 0.00035 0.00029 1.96645 A20 1.89054 0.00000 0.00007 0.00003 0.00009 1.89063 A21 1.94483 0.00001 0.00001 -0.00012 -0.00012 1.94472 A22 1.90086 -0.00001 0.00012 -0.00019 -0.00007 1.90079 A23 1.91063 0.00001 -0.00006 -0.00010 -0.00016 1.91047 A24 1.91049 0.00000 0.00007 0.00012 0.00019 1.91068 A25 1.86979 0.00001 -0.00007 0.00013 0.00006 1.86985 A26 1.93442 0.00001 -0.00005 0.00004 -0.00001 1.93441 A27 1.93692 -0.00001 -0.00001 -0.00001 -0.00002 1.93690 A28 1.93448 -0.00001 0.00000 -0.00002 -0.00002 1.93446 A29 1.93704 -0.00001 0.00003 -0.00016 -0.00014 1.93690 A30 1.91068 0.00002 -0.00007 0.00004 -0.00003 1.91065 A31 1.86988 0.00001 -0.00001 0.00005 0.00005 1.86992 A32 1.90103 -0.00001 -0.00001 -0.00023 -0.00024 1.90079 A33 1.91000 0.00000 0.00006 0.00032 0.00038 1.91038 A34 1.85360 0.00002 0.00019 -0.00011 0.00008 1.85368 A35 1.91330 0.00000 -0.00004 0.00010 0.00006 1.91336 A36 1.89034 -0.00001 -0.00009 0.00028 0.00019 1.89052 A37 1.94444 0.00001 -0.00001 0.00032 0.00031 1.94475 A38 1.89124 -0.00003 -0.00009 -0.00035 -0.00043 1.89080 A39 1.96672 0.00001 0.00005 -0.00024 -0.00019 1.96653 A40 1.99836 0.00002 0.00005 0.00019 0.00024 1.99860 A41 2.16842 0.00003 -0.00001 0.00021 0.00020 2.16862 A42 2.11640 -0.00006 -0.00004 -0.00040 -0.00044 2.11596 A43 1.91027 -0.00008 -0.00014 -0.00007 -0.00021 1.91006 A44 2.25290 0.00006 0.00005 0.00025 0.00029 2.25319 A45 2.11998 0.00002 0.00011 -0.00018 -0.00008 2.11990 A46 1.91001 -0.00004 -0.00017 0.00008 -0.00009 1.90991 A47 2.25364 -0.00003 0.00008 -0.00011 -0.00004 2.25360 A48 2.11951 0.00007 0.00012 0.00003 0.00013 2.11964 A49 1.93558 0.00008 0.00021 0.00003 0.00025 1.93583 D1 0.00129 0.00001 0.00007 -0.00073 -0.00066 0.00063 D2 -2.10996 0.00001 0.00009 -0.00067 -0.00058 -2.11054 D3 2.12098 0.00000 0.00021 -0.00071 -0.00050 2.12048 D4 2.11267 -0.00001 0.00015 -0.00095 -0.00080 2.11187 D5 0.00141 -0.00001 0.00017 -0.00088 -0.00071 0.00070 D6 -2.05083 -0.00001 0.00029 -0.00093 -0.00064 -2.05146 D7 -2.11813 0.00000 0.00023 -0.00093 -0.00070 -2.11883 D8 2.05380 0.00001 0.00025 -0.00087 -0.00062 2.05319 D9 0.00156 0.00000 0.00037 -0.00091 -0.00054 0.00102 D10 0.94815 0.00001 0.00001 0.00056 0.00057 0.94872 D11 3.10013 0.00001 -0.00005 0.00086 0.00081 3.10095 D12 -1.07972 0.00002 -0.00002 0.00068 0.00065 -1.07907 D13 -1.08480 -0.00001 -0.00005 0.00062 0.00057 -1.08423 D14 1.06718 0.00000 -0.00011 0.00092 0.00081 1.06799 D15 -3.11267 0.00000 -0.00009 0.00074 0.00065 -3.11202 D16 3.10531 0.00001 -0.00003 0.00076 0.00073 3.10604 D17 -1.02590 0.00002 -0.00009 0.00107 0.00098 -1.02492 D18 1.07743 0.00002 -0.00006 0.00088 0.00082 1.07825 D19 0.01285 0.00001 -0.00033 0.00078 0.00046 0.01331 D20 -3.12059 0.00000 -0.00012 0.00042 0.00031 -3.12028 D21 2.09297 0.00001 -0.00032 0.00072 0.00040 2.09337 D22 -1.04047 0.00000 -0.00011 0.00036 0.00025 -1.04022 D23 -2.09015 0.00000 -0.00043 0.00067 0.00024 -2.08991 D24 1.05959 -0.00001 -0.00022 0.00031 0.00008 1.05968 D25 1.07786 -0.00001 -0.00008 0.00052 0.00044 1.07829 D26 -3.10265 0.00001 0.00000 0.00089 0.00089 -3.10176 D27 -0.95038 0.00002 -0.00003 0.00084 0.00081 -0.94957 D28 3.11083 0.00000 -0.00003 0.00045 0.00042 3.11124 D29 -1.06968 0.00002 0.00004 0.00082 0.00087 -1.06881 D30 1.08259 0.00002 0.00002 0.00077 0.00079 1.08338 D31 -1.07922 -0.00003 -0.00014 0.00023 0.00008 -1.07913 D32 1.02347 0.00000 -0.00006 0.00060 0.00053 1.02400 D33 -3.10745 0.00000 -0.00009 0.00055 0.00046 -3.10700 D34 -0.01524 0.00000 0.00004 0.00071 0.00075 -0.01450 D35 3.11850 0.00000 -0.00021 0.00098 0.00077 3.11927 D36 -2.09534 0.00000 0.00001 0.00066 0.00068 -2.09467 D37 1.03840 0.00000 -0.00023 0.00093 0.00070 1.03910 D38 2.08748 0.00002 -0.00001 0.00097 0.00096 2.08844 D39 -1.06196 0.00002 -0.00026 0.00124 0.00098 -1.06098 D40 2.14253 0.00001 -0.00015 0.00048 0.00033 2.14285 D41 0.02277 0.00001 -0.00017 0.00037 0.00021 0.02298 D42 -2.13667 -0.00001 -0.00018 0.00028 0.00009 -2.13658 D43 -0.99959 -0.00001 -0.00013 -0.00032 -0.00045 -1.00003 D44 -3.11934 -0.00002 -0.00015 -0.00042 -0.00057 -3.11991 D45 1.00440 -0.00003 -0.00016 -0.00052 -0.00068 1.00372 D46 3.14085 0.00000 0.00012 -0.00032 -0.00020 3.14065 D47 0.00051 -0.00001 0.00015 -0.00057 -0.00041 0.00009 D48 -0.00020 0.00002 0.00010 0.00050 0.00060 0.00039 D49 -3.14055 0.00001 0.00013 0.00026 0.00039 -3.14016 D50 -3.08982 -0.00001 0.00027 0.00003 0.00029 -3.08952 D51 -1.05072 -0.00001 0.00022 0.00002 0.00024 -1.05048 D52 1.07594 -0.00002 0.00021 0.00002 0.00024 1.07617 D53 1.16522 0.00001 0.00031 0.00031 0.00062 1.16583 D54 -3.07887 0.00001 0.00026 0.00030 0.00056 -3.07830 D55 -0.95221 0.00001 0.00025 0.00031 0.00056 -0.95165 D56 -1.00699 -0.00001 0.00033 -0.00007 0.00027 -1.00672 D57 1.03212 0.00000 0.00028 -0.00007 0.00021 1.03233 D58 -3.12442 -0.00001 0.00028 -0.00007 0.00021 -3.12421 D59 2.09877 -0.00001 -0.00037 -0.00064 -0.00101 2.09777 D60 -2.10881 -0.00002 -0.00036 -0.00069 -0.00105 -2.10986 D61 0.00138 -0.00001 -0.00031 -0.00037 -0.00068 0.00070 D62 0.00175 0.00000 -0.00052 -0.00051 -0.00103 0.00072 D63 2.07735 -0.00001 -0.00052 -0.00056 -0.00107 2.07627 D64 -2.09565 0.00000 -0.00047 -0.00024 -0.00071 -2.09635 D65 -2.07363 -0.00001 -0.00040 -0.00069 -0.00109 -2.07472 D66 0.00196 -0.00001 -0.00040 -0.00074 -0.00113 0.00083 D67 2.11216 -0.00001 -0.00035 -0.00042 -0.00077 2.11139 D68 -1.07736 0.00000 0.00026 0.00015 0.00041 -1.07695 D69 3.12341 -0.00001 0.00020 -0.00008 0.00012 3.12353 D70 0.95027 -0.00001 0.00021 0.00025 0.00046 0.95073 D71 3.08810 0.00000 0.00031 0.00029 0.00060 3.08870 D72 1.00569 -0.00001 0.00025 0.00006 0.00031 1.00599 D73 -1.16745 -0.00001 0.00026 0.00039 0.00065 -1.16681 D74 1.04915 0.00000 0.00029 0.00018 0.00047 1.04962 D75 -1.03326 -0.00001 0.00023 -0.00005 0.00017 -1.03309 D76 3.07678 -0.00001 0.00023 0.00028 0.00051 3.07729 D77 1.00025 -0.00001 -0.00003 -0.00062 -0.00064 0.99961 D78 -2.14255 0.00000 -0.00006 -0.00038 -0.00044 -2.14299 D79 -1.00344 -0.00001 -0.00015 -0.00045 -0.00061 -1.00405 D80 2.13694 0.00000 -0.00019 -0.00022 -0.00040 2.13654 D81 3.11992 -0.00001 -0.00011 -0.00045 -0.00056 3.11936 D82 -0.02288 0.00000 -0.00015 -0.00021 -0.00035 -0.02324 D83 -0.02344 -0.00001 0.00036 -0.00036 0.00000 -0.02344 D84 3.11074 0.00000 0.00017 -0.00003 0.00014 3.11088 D85 0.02440 0.00000 -0.00025 -0.00024 -0.00049 0.02391 D86 -3.11006 0.00000 -0.00003 -0.00048 -0.00051 -3.11056 Item Value Threshold Converged? Maximum Force 0.000155 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.003003 0.001800 NO RMS Displacement 0.000578 0.001200 YES Predicted change in Energy=-3.970696D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028100 0.829242 -0.768321 2 6 0 -0.043603 -0.717199 -0.833424 3 6 0 2.456330 0.691215 -0.514954 4 1 0 3.281120 1.308139 -0.855087 5 6 0 1.203366 1.309245 0.075587 6 1 0 1.237491 2.400993 0.086731 7 6 0 1.000078 0.729871 1.512446 8 1 0 1.811608 1.083884 2.155632 9 1 0 0.062891 1.115367 1.932799 10 6 0 0.983470 -0.829745 1.447173 11 1 0 1.786245 -1.253490 2.058369 12 1 0 0.037600 -1.228959 1.833898 13 6 0 1.176701 -1.291220 -0.033165 14 1 0 1.188321 -2.380543 -0.113259 15 6 0 2.442657 -0.651888 -0.570860 16 1 0 3.255114 -1.254966 -0.961720 17 6 0 0.050111 1.285520 -2.215319 18 6 0 0.027708 -1.051705 -2.313666 19 8 0 0.061349 0.150736 -3.068663 20 8 0 0.106423 2.416861 -2.661711 21 8 0 0.063065 -2.142116 -2.853962 22 1 0 -0.967658 -1.145977 -0.429194 23 1 0 -0.943212 1.241039 -0.327802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547888 0.000000 3 C 2.501127 2.886991 0.000000 4 H 3.344818 3.893102 1.084695 0.000000 5 C 1.568150 2.547098 1.516779 2.276667 0.000000 6 H 2.191629 3.494425 2.184247 2.501554 1.092338 7 C 2.503782 2.947267 2.496501 3.338077 1.562551 8 H 3.463939 3.952235 2.775227 3.357705 2.178838 9 H 2.717757 3.319884 3.449631 4.262214 2.188038 10 C 2.946851 2.503731 2.886621 3.892319 2.550467 11 H 3.952189 3.463873 3.294371 4.157502 3.292231 12 H 3.318441 2.717185 3.880004 4.918122 3.300477 13 C 2.547226 1.568138 2.408240 3.443952 2.602875 14 H 3.494497 2.191572 3.347373 4.305403 3.694648 15 C 2.887452 2.500938 1.344336 2.150700 2.408273 16 H 3.893690 3.344725 2.150646 2.565454 3.443959 17 C 1.519246 2.435016 3.005716 3.505732 2.564919 18 C 2.434988 1.519242 3.488744 4.275629 3.558762 19 O 2.399989 2.400129 3.542525 4.075098 3.540149 20 O 2.474581 3.631456 3.620563 3.817310 3.150063 21 O 3.631415 2.474740 4.384797 5.124026 4.668451 22 H 2.213428 1.095961 3.886685 4.925056 3.316062 23 H 1.095931 2.213514 3.448799 4.257642 2.185217 6 7 8 9 10 6 H 0.000000 7 C 2.209452 0.000000 8 H 2.518876 1.094347 0.000000 9 H 2.537811 1.097098 1.763139 0.000000 10 C 3.514683 1.561070 2.202204 2.206074 0.000000 11 H 4.188524 2.202228 2.339534 2.932098 1.094334 12 H 4.203437 2.206061 2.932552 2.346548 1.097086 13 C 3.694660 2.550474 3.291665 3.301099 1.562593 14 H 4.785969 3.514687 4.187912 4.204085 2.209498 15 C 3.347377 2.886253 3.293157 3.880050 2.496661 16 H 4.305356 3.891820 4.155937 4.918030 3.338255 17 C 2.820211 3.886826 4.716858 4.151627 4.331207 18 C 4.375684 4.331125 5.264757 4.767589 3.886728 19 O 4.050122 4.712024 5.588152 5.093638 4.712157 20 O 2.972121 4.590004 5.281219 4.775490 5.309669 21 O 5.537761 5.309597 6.209711 5.790016 4.590123 22 H 4.208308 3.340771 4.402037 3.428516 2.725373 23 H 2.504556 2.724735 3.712301 2.477571 3.339280 11 12 13 14 15 11 H 0.000000 12 H 1.763165 0.000000 13 C 2.178871 2.188002 0.000000 14 H 2.518676 2.538055 1.092325 0.000000 15 C 2.775904 3.449662 1.516742 2.184263 0.000000 16 H 3.358350 4.262459 2.276693 2.501688 1.084694 17 C 5.265467 4.766437 3.559578 4.376551 3.490283 18 C 4.716763 4.151361 2.564807 2.820394 3.004863 19 O 5.588701 5.093057 3.540833 4.051155 3.543142 20 O 6.210670 5.788543 4.669541 5.538971 4.387125 21 O 5.281099 4.776037 3.149779 2.972290 3.618811 22 H 3.712615 2.477703 2.185454 2.504439 3.448832 23 H 4.400730 3.425759 3.315597 4.207769 3.886690 16 17 18 19 20 16 H 0.000000 17 C 4.277572 0.000000 18 C 3.505028 2.339401 0.000000 19 O 4.076192 1.419879 1.420218 0.000000 20 O 5.127040 1.217525 3.486873 2.302817 0.000000 21 O 3.815337 3.486649 1.217442 2.302883 4.563234 22 H 4.257613 3.184066 2.133278 3.115625 4.339538 23 H 4.925225 2.133399 3.184810 3.116123 2.816277 21 22 23 21 O 0.000000 22 H 2.816768 0.000000 23 H 4.340485 2.389293 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 -0.131739 -0.774249 -0.762902 2 6 0 -0.131329 0.773639 -0.763612 3 6 0 0.973048 -0.671154 1.478628 4 1 0 0.913692 -1.281030 2.373665 5 6 0 1.065236 -1.301551 0.102140 6 1 0 1.040362 -2.393066 0.136457 7 6 0 2.366064 -0.781776 -0.590137 8 1 0 3.234805 -1.170620 -0.050057 9 1 0 2.418323 -1.175689 -1.612745 10 6 0 2.366499 0.779292 -0.591899 11 1 0 3.235818 1.168911 -0.053337 12 1 0 2.418127 1.170857 -1.615427 13 6 0 1.066396 1.301323 0.100136 14 1 0 1.042423 2.392901 0.132650 15 6 0 0.973929 0.673181 1.477594 16 1 0 0.915453 1.284423 2.371757 17 6 0 -1.480119 -1.169402 -0.185117 18 6 0 -1.479100 1.169998 -0.185243 19 8 0 -2.226774 0.000434 0.114960 20 8 0 -1.927707 -2.281258 0.028916 21 8 0 -1.925992 2.281976 0.029135 22 1 0 -0.054460 1.193786 -1.772917 23 1 0 -0.054068 -1.195506 -1.771650 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2566760 0.8866377 0.6528644 Standard basis: 6-31G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 326 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.5779406627 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -612.565771912 A.U. after 8 cycles Convg = 0.7063D-08 -V/T = 2.0056 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 0.000011713 -0.000003428 0.000003585 2 6 -0.000008500 -0.000019088 -0.000016741 3 6 -0.000004505 -0.000022495 0.000017520 4 1 -0.000000509 -0.000004521 0.000015450 5 6 -0.000007220 0.000000814 -0.000011675 6 1 -0.000002043 -0.000016360 -0.000003975 7 6 -0.000000785 -0.000006294 0.000023045 8 1 -0.000016884 -0.000005259 0.000002638 9 1 -0.000005182 -0.000007097 -0.000011527 10 6 0.000016033 0.000001750 -0.000005744 11 1 -0.000014396 0.000005996 0.000013044 12 1 -0.000006997 0.000004076 -0.000004130 13 6 -0.000050700 0.000015620 0.000016225 14 1 0.000009368 0.000009792 0.000000657 15 6 0.000016039 0.000035167 -0.000004428 16 1 -0.000009244 -0.000006289 0.000008944 17 6 0.000026660 0.000037824 0.000046510 18 6 0.000014280 0.000118542 -0.000023995 19 8 0.000002311 -0.000070609 -0.000019545 20 8 0.000009283 0.000030309 -0.000018681 21 8 0.000009014 -0.000093427 -0.000018359 22 1 0.000017432 0.000000882 0.000004894 23 1 -0.000005168 -0.000005904 -0.000013712 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118542 RMS 0.000025511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000090299 RMS 0.000011621 Search for a local minimum. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 7 8 9 10 11 DE= -3.91D-07 DEPred=-3.97D-07 R= 9.85D-01 Trust test= 9.85D-01 RLast= 5.94D-03 DXMaxT set to 7.71D-01 ITU= 0 1 1 -1 1 0 -1 1 1 1 0 Eigenvalues --- 0.00298 0.00424 0.00736 0.00988 0.01522 Eigenvalues --- 0.01901 0.02051 0.02208 0.02879 0.03331 Eigenvalues --- 0.03792 0.03865 0.04432 0.04573 0.04843 Eigenvalues --- 0.04911 0.04997 0.05067 0.05149 0.05494 Eigenvalues --- 0.05603 0.06594 0.07577 0.07730 0.07755 Eigenvalues --- 0.08299 0.08533 0.08803 0.09689 0.10560 Eigenvalues --- 0.12058 0.15620 0.16030 0.16420 0.18831 Eigenvalues --- 0.21441 0.22201 0.23527 0.24756 0.25232 Eigenvalues --- 0.25747 0.26712 0.27495 0.28277 0.28661 Eigenvalues --- 0.29186 0.30512 0.31787 0.34622 0.35985 Eigenvalues --- 0.37081 0.37205 0.37227 0.37230 0.37231 Eigenvalues --- 0.37236 0.37240 0.37248 0.37377 0.38165 Eigenvalues --- 0.53003 0.79138 0.81859 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-3.77244978D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02696 -0.02139 -0.00341 -0.00026 -0.00190 Iteration 1 RMS(Cart)= 0.00037275 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92509 0.00000 0.00003 0.00001 0.00004 2.92513 R2 2.96337 -0.00001 0.00001 -0.00003 -0.00002 2.96335 R3 2.87096 0.00000 -0.00002 -0.00003 -0.00005 2.87091 R4 2.07101 0.00000 0.00000 -0.00001 -0.00001 2.07100 R5 2.96335 -0.00001 -0.00003 -0.00011 -0.00014 2.96321 R6 2.87095 0.00001 0.00000 0.00003 0.00003 2.87098 R7 2.07107 -0.00001 0.00000 -0.00003 -0.00003 2.07104 R8 2.04978 -0.00001 0.00000 -0.00002 -0.00002 2.04976 R9 2.86630 -0.00001 0.00000 -0.00002 -0.00002 2.86628 R10 2.54043 -0.00003 0.00000 -0.00005 -0.00005 2.54038 R11 2.06422 -0.00002 0.00001 -0.00005 -0.00004 2.06418 R12 2.95279 0.00001 0.00001 0.00005 0.00006 2.95285 R13 2.06802 -0.00001 0.00000 -0.00002 -0.00002 2.06800 R14 2.07321 -0.00001 0.00000 -0.00003 -0.00002 2.07319 R15 2.94999 -0.00002 0.00001 -0.00006 -0.00005 2.94995 R16 2.06799 0.00000 0.00000 0.00000 0.00000 2.06799 R17 2.07319 0.00000 0.00000 -0.00002 -0.00002 2.07317 R18 2.95287 0.00000 -0.00001 -0.00004 -0.00004 2.95283 R19 2.06420 -0.00001 0.00001 -0.00002 -0.00001 2.06418 R20 2.86623 0.00000 0.00001 0.00005 0.00007 2.86629 R21 2.04978 -0.00001 0.00000 -0.00001 -0.00001 2.04976 R22 2.68318 0.00006 0.00002 0.00023 0.00025 2.68343 R23 2.30079 0.00003 -0.00001 0.00005 0.00004 2.30083 R24 2.68382 -0.00002 -0.00001 -0.00007 -0.00007 2.68375 R25 2.30063 0.00009 0.00000 0.00012 0.00012 2.30075 A1 1.91379 0.00000 -0.00001 0.00001 0.00000 1.91379 A2 1.83434 0.00001 0.00000 0.00002 0.00003 1.83437 A3 1.96486 0.00000 0.00000 -0.00006 -0.00005 1.96481 A4 1.96081 0.00000 0.00001 -0.00004 -0.00003 1.96079 A5 1.90117 0.00000 -0.00001 0.00008 0.00006 1.90124 A6 1.88913 0.00000 0.00000 -0.00002 -0.00002 1.88911 A7 1.91394 -0.00001 0.00001 -0.00005 -0.00004 1.91390 A8 1.83432 0.00000 0.00000 0.00000 0.00000 1.83432 A9 1.96470 0.00000 -0.00001 0.00005 0.00004 1.96475 A10 1.96070 0.00000 -0.00001 0.00005 0.00005 1.96075 A11 1.90148 0.00000 0.00002 -0.00014 -0.00012 1.90136 A12 1.88894 0.00000 -0.00002 0.00010 0.00009 1.88902 A13 2.11586 0.00000 -0.00001 0.00000 0.00000 2.11586 A14 2.16872 0.00000 0.00001 0.00002 0.00003 2.16875 A15 1.99860 0.00000 0.00000 -0.00002 -0.00003 1.99858 A16 1.89069 0.00000 0.00000 -0.00003 -0.00003 1.89066 A17 1.91341 0.00000 0.00001 -0.00004 -0.00002 1.91339 A18 1.85376 0.00001 -0.00001 0.00009 0.00007 1.85383 A19 1.96645 0.00000 0.00001 -0.00001 0.00000 1.96644 A20 1.89063 0.00000 0.00001 -0.00001 0.00000 1.89063 A21 1.94472 0.00000 -0.00002 0.00001 -0.00001 1.94471 A22 1.90079 0.00000 0.00001 0.00003 0.00004 1.90082 A23 1.91047 0.00000 -0.00002 -0.00002 -0.00003 1.91044 A24 1.91068 0.00000 0.00001 -0.00003 -0.00002 1.91066 A25 1.86985 0.00000 0.00000 0.00006 0.00006 1.86992 A26 1.93441 0.00000 0.00000 0.00001 0.00000 1.93442 A27 1.93690 0.00000 0.00000 -0.00005 -0.00005 1.93686 A28 1.93446 0.00000 -0.00001 -0.00003 -0.00004 1.93442 A29 1.93690 0.00000 0.00000 -0.00008 -0.00008 1.93682 A30 1.91065 0.00000 -0.00001 -0.00001 -0.00002 1.91063 A31 1.86992 0.00000 0.00000 -0.00001 -0.00001 1.86992 A32 1.90079 0.00001 -0.00002 0.00013 0.00011 1.90091 A33 1.91038 0.00000 0.00003 0.00000 0.00004 1.91042 A34 1.85368 0.00002 0.00003 0.00014 0.00017 1.85385 A35 1.91336 0.00000 -0.00001 0.00005 0.00004 1.91340 A36 1.89052 -0.00001 0.00001 0.00003 0.00003 1.89055 A37 1.94475 0.00000 0.00001 0.00002 0.00004 1.94478 A38 1.89080 0.00000 -0.00003 -0.00006 -0.00009 1.89072 A39 1.96653 0.00000 -0.00001 -0.00016 -0.00017 1.96636 A40 1.99860 0.00000 0.00001 -0.00002 -0.00002 1.99859 A41 2.16862 0.00001 0.00001 0.00011 0.00011 2.16874 A42 2.11596 -0.00001 -0.00001 -0.00008 -0.00010 2.11586 A43 1.91006 -0.00001 -0.00001 -0.00004 -0.00004 1.91002 A44 2.25319 0.00001 0.00001 0.00004 0.00005 2.25324 A45 2.11990 0.00000 -0.00001 0.00000 -0.00001 2.11989 A46 1.90991 0.00001 0.00000 0.00003 0.00003 1.90994 A47 2.25360 -0.00004 0.00000 -0.00018 -0.00018 2.25342 A48 2.11964 0.00003 0.00000 0.00015 0.00015 2.11979 A49 1.93583 0.00000 0.00001 -0.00003 -0.00002 1.93581 D1 0.00063 0.00000 -0.00002 -0.00042 -0.00044 0.00019 D2 -2.11054 0.00000 -0.00002 -0.00045 -0.00047 -2.11101 D3 2.12048 -0.00001 0.00001 -0.00060 -0.00060 2.11989 D4 2.11187 0.00000 -0.00001 -0.00045 -0.00046 2.11142 D5 0.00070 0.00000 0.00000 -0.00048 -0.00049 0.00021 D6 -2.05146 -0.00001 0.00002 -0.00063 -0.00061 -2.05208 D7 -2.11883 0.00000 0.00000 -0.00048 -0.00048 -2.11931 D8 2.05319 0.00000 0.00001 -0.00052 -0.00051 2.05267 D9 0.00102 -0.00001 0.00003 -0.00067 -0.00064 0.00038 D10 0.94872 0.00000 0.00002 0.00031 0.00033 0.94905 D11 3.10095 0.00000 0.00003 0.00026 0.00029 3.10124 D12 -1.07907 0.00000 0.00001 0.00029 0.00031 -1.07876 D13 -1.08423 0.00000 0.00001 0.00030 0.00031 -1.08392 D14 1.06799 0.00000 0.00003 0.00025 0.00028 1.06827 D15 -3.11202 0.00000 0.00001 0.00028 0.00029 -3.11173 D16 3.10604 0.00000 0.00001 0.00030 0.00031 3.10635 D17 -1.02492 0.00000 0.00002 0.00024 0.00027 -1.02465 D18 1.07825 0.00000 0.00000 0.00028 0.00028 1.07854 D19 0.01331 0.00000 -0.00003 0.00046 0.00044 0.01375 D20 -3.12028 0.00000 -0.00002 0.00031 0.00029 -3.11999 D21 2.09337 0.00000 -0.00003 0.00047 0.00044 2.09381 D22 -1.04022 0.00000 -0.00002 0.00031 0.00029 -1.03993 D23 -2.08991 0.00001 -0.00004 0.00053 0.00049 -2.08942 D24 1.05968 0.00000 -0.00003 0.00037 0.00035 1.06002 D25 1.07829 0.00000 0.00001 0.00023 0.00024 1.07854 D26 -3.10176 0.00000 0.00004 0.00037 0.00041 -3.10135 D27 -0.94957 -0.00001 0.00002 0.00022 0.00024 -0.94933 D28 3.11124 0.00000 0.00001 0.00024 0.00024 3.11149 D29 -1.06881 0.00000 0.00003 0.00037 0.00041 -1.06840 D30 1.08338 0.00000 0.00002 0.00022 0.00024 1.08362 D31 -1.07913 0.00000 0.00000 0.00030 0.00030 -1.07883 D32 1.02400 0.00001 0.00002 0.00044 0.00046 1.02446 D33 -3.10700 0.00000 0.00001 0.00029 0.00030 -3.10670 D34 -0.01450 0.00000 0.00003 0.00035 0.00039 -0.01411 D35 3.11927 0.00000 -0.00001 0.00039 0.00037 3.11964 D36 -2.09467 0.00000 0.00003 0.00039 0.00041 -2.09425 D37 1.03910 0.00000 -0.00002 0.00042 0.00040 1.03950 D38 2.08844 0.00000 0.00002 0.00046 0.00048 2.08892 D39 -1.06098 0.00001 -0.00003 0.00049 0.00046 -1.06052 D40 2.14285 0.00000 0.00000 0.00000 0.00000 2.14285 D41 0.02298 0.00000 -0.00003 0.00008 0.00005 0.02304 D42 -2.13658 0.00000 -0.00001 0.00008 0.00007 -2.13651 D43 -1.00003 0.00000 0.00000 0.00020 0.00020 -0.99984 D44 -3.11991 0.00000 -0.00002 0.00027 0.00025 -3.11966 D45 1.00372 0.00001 -0.00001 0.00028 0.00027 1.00398 D46 3.14065 0.00000 0.00000 -0.00020 -0.00020 3.14045 D47 0.00009 0.00000 0.00003 -0.00001 0.00002 0.00011 D48 0.00039 0.00000 0.00000 -0.00040 -0.00040 -0.00001 D49 -3.14016 0.00000 0.00003 -0.00021 -0.00018 -3.14034 D50 -3.08952 0.00000 0.00007 0.00022 0.00029 -3.08924 D51 -1.05048 0.00000 0.00006 0.00030 0.00037 -1.05011 D52 1.07617 0.00000 0.00006 0.00021 0.00027 1.07644 D53 1.16583 0.00000 0.00007 0.00022 0.00028 1.16612 D54 -3.07830 0.00000 0.00006 0.00030 0.00036 -3.07794 D55 -0.95165 0.00000 0.00006 0.00021 0.00027 -0.95138 D56 -1.00672 0.00000 0.00006 0.00023 0.00030 -1.00643 D57 1.03233 0.00000 0.00006 0.00032 0.00037 1.03270 D58 -3.12421 0.00000 0.00006 0.00022 0.00028 -3.12393 D59 2.09777 0.00000 -0.00012 -0.00031 -0.00043 2.09733 D60 -2.10986 0.00000 -0.00012 -0.00040 -0.00052 -2.11038 D61 0.00070 0.00000 -0.00009 -0.00045 -0.00054 0.00016 D62 0.00072 0.00000 -0.00013 -0.00033 -0.00047 0.00025 D63 2.07627 0.00000 -0.00014 -0.00042 -0.00055 2.07572 D64 -2.09635 -0.00001 -0.00010 -0.00047 -0.00057 -2.09692 D65 -2.07472 0.00000 -0.00013 -0.00038 -0.00052 -2.07524 D66 0.00083 0.00000 -0.00013 -0.00047 -0.00060 0.00023 D67 2.11139 -0.00001 -0.00010 -0.00052 -0.00062 2.11077 D68 -1.07695 0.00000 0.00006 0.00027 0.00033 -1.07662 D69 3.12353 0.00000 0.00005 0.00011 0.00016 3.12368 D70 0.95073 0.00000 0.00007 0.00034 0.00041 0.95114 D71 3.08870 0.00000 0.00009 0.00023 0.00032 3.08902 D72 1.00599 0.00000 0.00007 0.00007 0.00014 1.00614 D73 -1.16681 0.00000 0.00010 0.00031 0.00040 -1.16640 D74 1.04962 0.00000 0.00008 0.00017 0.00024 1.04986 D75 -1.03309 -0.00001 0.00006 0.00001 0.00007 -1.03302 D76 3.07729 0.00000 0.00008 0.00024 0.00032 3.07762 D77 0.99961 0.00001 -0.00001 0.00030 0.00029 0.99990 D78 -2.14299 0.00001 -0.00003 0.00011 0.00008 -2.14291 D79 -1.00405 0.00000 -0.00003 0.00014 0.00012 -1.00393 D80 2.13654 -0.00001 -0.00005 -0.00004 -0.00009 2.13644 D81 3.11936 0.00000 -0.00002 0.00027 0.00025 3.11961 D82 -0.02324 0.00000 -0.00004 0.00008 0.00004 -0.02320 D83 -0.02344 0.00000 0.00005 -0.00026 -0.00021 -0.02365 D84 3.11088 0.00000 0.00004 -0.00012 -0.00008 3.11080 D85 0.02391 0.00000 -0.00005 -0.00007 -0.00012 0.02379 D86 -3.11056 0.00000 -0.00001 -0.00010 -0.00011 -3.11067 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001997 0.001800 NO RMS Displacement 0.000373 0.001200 YES Predicted change in Energy=-5.579410D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028028 0.829334 -0.768451 2 6 0 -0.043698 -0.717135 -0.833373 3 6 0 2.456328 0.691389 -0.514749 4 1 0 3.281132 1.308391 -0.854679 5 6 0 1.203271 1.309283 0.075710 6 1 0 1.237333 2.401011 0.086966 7 6 0 0.999868 0.729757 1.512527 8 1 0 1.811125 1.083978 2.155925 9 1 0 0.062432 1.114876 1.932637 10 6 0 0.983765 -0.829834 1.447136 11 1 0 1.786834 -1.253319 2.058127 12 1 0 0.038132 -1.229309 1.834137 13 6 0 1.176657 -1.291094 -0.033290 14 1 0 1.188468 -2.380397 -0.113551 15 6 0 2.442580 -0.651671 -0.571052 16 1 0 3.254944 -1.254778 -0.962043 17 6 0 0.050632 1.285462 -2.215445 18 6 0 0.027265 -1.051825 -2.313606 19 8 0 0.061381 0.150473 -3.068741 20 8 0 0.107480 2.416745 -2.661978 21 8 0 0.062040 -2.142457 -2.853632 22 1 0 -0.967628 -1.145815 -0.428797 23 1 0 -0.943239 1.241241 -0.328252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547910 0.000000 3 C 2.501083 2.887142 0.000000 4 H 3.344767 3.893289 1.084686 0.000000 5 C 1.568138 2.547103 1.516768 2.276648 0.000000 6 H 2.191585 3.494410 2.184220 2.501525 1.092317 7 C 2.503866 2.947163 2.496517 3.338060 1.562583 8 H 3.464001 3.952250 2.775412 3.357829 2.178885 9 H 2.717645 3.319389 3.449606 4.262231 2.188033 10 C 2.947098 2.503817 2.886443 3.892075 2.550454 11 H 3.952304 3.463974 3.293904 4.156889 3.292028 12 H 3.319013 2.717467 3.879951 4.917997 3.300615 13 C 2.547144 1.568065 2.408236 3.443953 2.602797 14 H 3.494443 2.191533 3.347283 4.305307 3.694561 15 C 2.887256 2.500935 1.344310 2.150687 2.408221 16 H 3.893445 3.344646 2.150681 2.565550 3.443937 17 C 1.519222 2.435040 3.005439 3.505472 2.564866 18 C 2.435019 1.519257 3.489273 4.276299 3.559024 19 O 2.400038 2.400136 3.542772 4.075492 3.540385 20 O 2.474607 3.631508 3.620018 3.816654 3.149947 21 O 3.631478 2.474706 4.385621 5.125106 4.668829 22 H 2.213465 1.095945 3.886667 4.925085 3.315846 23 H 1.095925 2.213494 3.448793 4.257574 2.185251 6 7 8 9 10 6 H 0.000000 7 C 2.209458 0.000000 8 H 2.518810 1.094337 0.000000 9 H 2.537920 1.097085 1.763162 0.000000 10 C 3.514644 1.561045 2.202177 2.206007 0.000000 11 H 4.188264 2.202178 2.339469 2.932176 1.094335 12 H 4.203559 2.205970 2.932294 2.346379 1.097074 13 C 3.694562 2.550420 3.291836 3.300767 1.562571 14 H 4.785861 3.514649 4.188093 4.203782 2.209500 15 C 3.347309 2.886358 3.293572 3.879981 2.496591 16 H 4.305342 3.891946 4.156455 4.917984 3.338109 17 C 2.820250 3.886854 4.716864 4.151606 4.331249 18 C 4.375967 4.331198 5.265028 4.767223 3.886818 19 O 4.050466 4.712148 5.588396 5.093512 4.712211 20 O 2.972122 4.590073 5.281180 4.775708 5.309705 21 O 5.538188 5.309658 6.210059 5.789524 4.590115 22 H 4.208069 3.340291 4.401617 3.427553 2.725234 23 H 2.504469 2.725022 3.712463 2.477693 3.339865 11 12 13 14 15 11 H 0.000000 12 H 1.763152 0.000000 13 C 2.178938 2.187999 0.000000 14 H 2.518836 2.538064 1.092320 0.000000 15 C 2.775710 3.449633 1.516777 2.184170 0.000000 16 H 3.358091 4.262294 2.276659 2.501455 1.084688 17 C 5.265285 4.766901 3.559267 4.376204 3.489689 18 C 4.716856 4.151553 2.564799 2.820238 3.005057 19 O 5.588613 5.093383 3.540610 4.050775 3.542880 20 O 6.210394 5.789090 4.669177 5.538555 4.386325 21 O 5.281179 4.775938 3.149844 2.972120 3.619335 22 H 3.712601 2.477780 2.185289 2.504461 3.448758 23 H 4.401242 3.426752 3.315672 4.207913 3.886623 16 17 18 19 20 16 H 0.000000 17 C 4.276851 0.000000 18 C 3.505115 2.339464 0.000000 19 O 4.075752 1.420010 1.420180 0.000000 20 O 5.126051 1.217548 3.486943 2.302948 0.000000 21 O 3.815851 3.486838 1.217504 2.302998 4.563454 22 H 4.257504 3.184349 2.133343 3.115851 4.339906 23 H 4.925093 2.133362 3.184597 3.115977 2.816398 21 22 23 21 O 0.000000 22 H 2.816618 0.000000 23 H 4.340223 2.389297 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 -0.131659 -0.774061 -0.763138 2 6 0 -0.131472 0.773849 -0.763378 3 6 0 0.973363 -0.671820 1.478266 4 1 0 0.914319 -1.282193 2.372975 5 6 0 1.065601 -1.301444 0.101440 6 1 0 1.041046 -2.392964 0.135173 7 6 0 2.366251 -0.780927 -0.590683 8 1 0 3.235164 -1.170037 -0.051095 9 1 0 2.418310 -1.173983 -1.613616 10 6 0 2.366413 0.780118 -0.591236 11 1 0 3.235541 1.169431 -0.052142 12 1 0 2.418321 1.172396 -1.614464 13 6 0 1.065979 1.301353 0.100728 14 1 0 1.041679 2.392896 0.133965 15 6 0 0.973553 0.672490 1.477899 16 1 0 0.914781 1.283357 2.372290 17 6 0 -1.479795 -1.169618 -0.185126 18 6 0 -1.479439 1.169846 -0.185181 19 8 0 -2.226822 0.000131 0.114986 20 8 0 -1.927090 -2.281606 0.028958 21 8 0 -1.926512 2.281848 0.029046 22 1 0 -0.054316 1.194348 -1.772498 23 1 0 -0.054223 -1.194949 -1.772053 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2566482 0.8866421 0.6528506 Standard basis: 6-31G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 326 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.5741482226 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -612.565771959 A.U. after 8 cycles Convg = 0.3971D-08 -V/T = 2.0056 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 0.000020394 -0.000018480 0.000019362 2 6 -0.000021772 0.000009009 -0.000017681 3 6 -0.000007839 -0.000004034 -0.000004161 4 1 0.000003922 -0.000001214 0.000011152 5 6 -0.000004334 0.000000259 0.000011020 6 1 0.000000617 -0.000002728 -0.000002165 7 6 -0.000006449 0.000000686 -0.000002591 8 1 -0.000014700 0.000001221 0.000004737 9 1 -0.000008097 0.000001513 -0.000004469 10 6 -0.000004933 0.000008557 -0.000003841 11 1 -0.000012556 -0.000002692 0.000000472 12 1 -0.000013680 -0.000006237 -0.000001921 13 6 0.000016754 -0.000005974 0.000003814 14 1 -0.000003863 0.000003119 0.000005498 15 6 0.000008101 0.000005729 0.000017835 16 1 0.000000652 -0.000000202 0.000007897 17 6 0.000013860 0.000042673 -0.000001923 18 6 0.000013539 0.000040966 -0.000019349 19 8 0.000006463 -0.000040982 -0.000001716 20 8 0.000010418 -0.000028816 -0.000003183 21 8 0.000009633 -0.000003791 -0.000004251 22 1 0.000002001 0.000002600 -0.000005451 23 1 -0.000008131 -0.000001183 -0.000009084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042673 RMS 0.000012842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000034767 RMS 0.000004848 Search for a local minimum. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 7 8 9 10 11 12 DE= -4.65D-08 DEPred=-5.58D-08 R= 8.33D-01 Trust test= 8.33D-01 RLast= 3.39D-03 DXMaxT set to 7.71D-01 ITU= 0 0 1 1 -1 1 0 -1 1 1 1 0 Eigenvalues --- 0.00268 0.00406 0.00737 0.00990 0.01491 Eigenvalues --- 0.01904 0.02047 0.02257 0.02880 0.03324 Eigenvalues --- 0.03772 0.03880 0.04377 0.04653 0.04849 Eigenvalues --- 0.04959 0.05000 0.05066 0.05203 0.05483 Eigenvalues --- 0.05601 0.06595 0.07572 0.07753 0.07944 Eigenvalues --- 0.08357 0.08523 0.08819 0.09800 0.10571 Eigenvalues --- 0.12180 0.15392 0.16032 0.16542 0.18843 Eigenvalues --- 0.21717 0.22150 0.23609 0.24127 0.25303 Eigenvalues --- 0.25761 0.26739 0.27501 0.28505 0.28660 Eigenvalues --- 0.29214 0.30620 0.31581 0.34212 0.36324 Eigenvalues --- 0.37106 0.37198 0.37223 0.37231 0.37231 Eigenvalues --- 0.37236 0.37245 0.37284 0.37465 0.38491 Eigenvalues --- 0.52818 0.79696 0.83211 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.05214 -0.03191 -0.02112 0.00087 0.00003 Iteration 1 RMS(Cart)= 0.00013317 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92513 -0.00001 0.00001 -0.00003 -0.00002 2.92510 R2 2.96335 -0.00001 0.00000 -0.00002 -0.00002 2.96333 R3 2.87091 0.00001 -0.00001 0.00004 0.00003 2.87094 R4 2.07100 0.00001 0.00000 0.00002 0.00002 2.07102 R5 2.96321 0.00001 -0.00002 0.00005 0.00004 2.96325 R6 2.87098 0.00000 0.00000 0.00000 0.00000 2.87098 R7 2.07104 0.00000 0.00000 0.00000 0.00000 2.07103 R8 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R9 2.86628 0.00000 0.00000 -0.00001 -0.00001 2.86626 R10 2.54038 -0.00001 0.00000 -0.00002 -0.00002 2.54036 R11 2.06418 0.00000 0.00000 -0.00001 -0.00001 2.06417 R12 2.95285 0.00000 0.00001 -0.00001 0.00000 2.95286 R13 2.06800 0.00000 0.00000 0.00000 0.00000 2.06799 R14 2.07319 0.00000 0.00000 0.00000 0.00000 2.07319 R15 2.94995 0.00000 0.00000 0.00000 0.00000 2.94995 R16 2.06799 0.00000 0.00000 0.00000 0.00000 2.06799 R17 2.07317 0.00001 0.00000 0.00002 0.00002 2.07319 R18 2.95283 0.00000 -0.00001 -0.00001 -0.00002 2.95281 R19 2.06418 0.00000 0.00000 -0.00001 0.00000 2.06418 R20 2.86629 0.00000 0.00001 0.00001 0.00002 2.86631 R21 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R22 2.68343 0.00001 0.00002 0.00006 0.00008 2.68351 R23 2.30083 -0.00003 0.00000 -0.00004 -0.00004 2.30079 R24 2.68375 -0.00003 -0.00001 -0.00011 -0.00012 2.68363 R25 2.30075 0.00000 0.00000 0.00001 0.00001 2.30076 A1 1.91379 0.00001 0.00000 0.00004 0.00004 1.91383 A2 1.83437 -0.00001 0.00000 -0.00003 -0.00002 1.83435 A3 1.96481 0.00000 0.00000 -0.00004 -0.00004 1.96477 A4 1.96079 0.00000 -0.00001 -0.00001 -0.00002 1.96077 A5 1.90124 0.00000 0.00000 0.00005 0.00005 1.90129 A6 1.88911 0.00000 0.00000 -0.00001 -0.00002 1.88910 A7 1.91390 -0.00001 0.00000 -0.00004 -0.00004 1.91386 A8 1.83432 0.00000 0.00000 0.00002 0.00002 1.83434 A9 1.96475 0.00000 0.00001 -0.00001 0.00000 1.96474 A10 1.96075 0.00000 0.00000 0.00003 0.00003 1.96078 A11 1.90136 0.00000 -0.00001 -0.00002 -0.00003 1.90133 A12 1.88902 0.00000 0.00000 0.00002 0.00002 1.88905 A13 2.11586 0.00000 0.00000 0.00000 0.00000 2.11586 A14 2.16875 0.00000 0.00001 0.00000 0.00000 2.16875 A15 1.99858 0.00000 0.00000 0.00000 0.00000 1.99858 A16 1.89066 0.00000 -0.00001 -0.00004 -0.00005 1.89061 A17 1.91339 0.00000 0.00000 -0.00001 -0.00001 1.91338 A18 1.85383 0.00000 0.00000 -0.00001 -0.00001 1.85382 A19 1.96644 0.00000 0.00000 -0.00002 -0.00002 1.96642 A20 1.89063 0.00000 0.00000 0.00005 0.00005 1.89068 A21 1.94471 0.00000 0.00000 0.00003 0.00003 1.94474 A22 1.90082 0.00000 0.00000 0.00002 0.00002 1.90085 A23 1.91044 0.00000 0.00000 -0.00003 -0.00003 1.91041 A24 1.91066 0.00000 0.00000 -0.00001 -0.00001 1.91065 A25 1.86992 0.00000 0.00000 -0.00002 -0.00001 1.86990 A26 1.93442 0.00000 0.00000 0.00002 0.00002 1.93444 A27 1.93686 0.00000 0.00000 0.00001 0.00000 1.93686 A28 1.93442 0.00000 0.00000 0.00003 0.00002 1.93444 A29 1.93682 0.00000 -0.00001 0.00002 0.00002 1.93683 A30 1.91063 0.00000 0.00000 0.00001 0.00001 1.91064 A31 1.86992 0.00000 0.00000 -0.00002 -0.00002 1.86990 A32 1.90091 0.00000 0.00000 -0.00003 -0.00003 1.90088 A33 1.91042 0.00000 0.00001 -0.00001 0.00000 1.91042 A34 1.85385 0.00000 0.00001 -0.00001 0.00000 1.85385 A35 1.91340 0.00000 0.00000 0.00001 0.00001 1.91342 A36 1.89055 0.00000 0.00000 0.00004 0.00004 1.89060 A37 1.94478 0.00000 0.00001 -0.00003 -0.00002 1.94476 A38 1.89072 0.00000 -0.00001 -0.00002 -0.00003 1.89068 A39 1.96636 0.00000 -0.00001 0.00001 0.00000 1.96636 A40 1.99859 0.00000 0.00000 0.00000 0.00000 1.99859 A41 2.16874 0.00000 0.00001 0.00002 0.00003 2.16876 A42 2.11586 0.00000 -0.00001 -0.00001 -0.00003 2.11583 A43 1.91002 0.00000 -0.00001 -0.00001 -0.00002 1.91001 A44 2.25324 0.00001 0.00001 0.00006 0.00007 2.25332 A45 2.11989 -0.00001 0.00000 -0.00005 -0.00006 2.11984 A46 1.90994 0.00001 0.00000 0.00003 0.00002 1.90997 A47 2.25342 -0.00001 -0.00001 -0.00003 -0.00004 2.25338 A48 2.11979 0.00000 0.00001 0.00000 0.00001 2.11981 A49 1.93581 0.00000 0.00001 -0.00001 0.00000 1.93581 D1 0.00019 0.00000 -0.00004 -0.00010 -0.00014 0.00005 D2 -2.11101 0.00000 -0.00004 -0.00013 -0.00016 -2.11117 D3 2.11989 0.00000 -0.00004 -0.00016 -0.00020 2.11968 D4 2.11142 0.00000 -0.00004 -0.00011 -0.00015 2.11126 D5 0.00021 0.00000 -0.00004 -0.00014 -0.00018 0.00004 D6 -2.05208 0.00000 -0.00004 -0.00017 -0.00022 -2.05229 D7 -2.11931 0.00000 -0.00004 -0.00017 -0.00021 -2.11952 D8 2.05267 0.00000 -0.00004 -0.00019 -0.00023 2.05244 D9 0.00038 0.00000 -0.00004 -0.00023 -0.00027 0.00011 D10 0.94905 0.00000 0.00003 0.00009 0.00012 0.94917 D11 3.10124 0.00000 0.00003 0.00002 0.00005 3.10129 D12 -1.07876 0.00000 0.00003 0.00006 0.00008 -1.07868 D13 -1.08392 0.00000 0.00003 0.00010 0.00013 -1.08379 D14 1.06827 0.00000 0.00003 0.00004 0.00007 1.06834 D15 -3.11173 0.00000 0.00003 0.00007 0.00010 -3.11163 D16 3.10635 0.00000 0.00003 0.00010 0.00013 3.10647 D17 -1.02465 0.00000 0.00003 0.00003 0.00007 -1.02459 D18 1.07854 0.00000 0.00003 0.00006 0.00010 1.07863 D19 0.01375 0.00000 0.00003 0.00020 0.00023 0.01398 D20 -3.11999 0.00000 0.00002 0.00017 0.00019 -3.11980 D21 2.09381 0.00000 0.00003 0.00022 0.00026 2.09407 D22 -1.03993 0.00000 0.00002 0.00020 0.00022 -1.03971 D23 -2.08942 0.00000 0.00003 0.00027 0.00030 -2.08913 D24 1.06002 0.00000 0.00002 0.00024 0.00026 1.06028 D25 1.07854 0.00000 0.00002 0.00007 0.00010 1.07863 D26 -3.10135 0.00000 0.00004 0.00004 0.00007 -3.10128 D27 -0.94933 0.00000 0.00003 0.00008 0.00011 -0.94922 D28 3.11149 0.00000 0.00002 0.00009 0.00011 3.11160 D29 -1.06840 0.00000 0.00004 0.00005 0.00009 -1.06832 D30 1.08362 0.00000 0.00003 0.00010 0.00012 1.08375 D31 -1.07883 0.00000 0.00002 0.00012 0.00014 -1.07869 D32 1.02446 0.00000 0.00003 0.00009 0.00012 1.02458 D33 -3.10670 0.00000 0.00002 0.00013 0.00016 -3.10654 D34 -0.01411 0.00000 0.00003 0.00004 0.00007 -0.01404 D35 3.11964 0.00000 0.00003 0.00007 0.00010 3.11974 D36 -2.09425 0.00000 0.00003 0.00006 0.00009 -2.09416 D37 1.03950 0.00000 0.00003 0.00009 0.00012 1.03962 D38 2.08892 0.00000 0.00004 0.00005 0.00009 2.08901 D39 -1.06052 0.00000 0.00004 0.00008 0.00012 -1.06040 D40 2.14285 0.00000 0.00001 0.00000 0.00001 2.14287 D41 0.02304 0.00000 0.00001 0.00006 0.00007 0.02310 D42 -2.13651 0.00000 0.00000 0.00000 0.00000 -2.13651 D43 -0.99984 0.00000 0.00000 -0.00005 -0.00005 -0.99989 D44 -3.11966 0.00000 0.00000 0.00000 0.00000 -3.11965 D45 1.00398 0.00000 0.00000 -0.00006 -0.00006 1.00392 D46 3.14045 0.00000 -0.00001 0.00000 -0.00001 3.14044 D47 0.00011 0.00000 -0.00001 -0.00013 -0.00014 -0.00003 D48 -0.00001 0.00000 -0.00001 0.00006 0.00005 0.00004 D49 -3.14034 0.00000 0.00000 -0.00007 -0.00007 -3.14042 D50 -3.08924 0.00000 0.00002 0.00008 0.00010 -3.08914 D51 -1.05011 0.00000 0.00002 0.00006 0.00008 -1.05003 D52 1.07644 0.00000 0.00002 0.00004 0.00006 1.07651 D53 1.16612 0.00000 0.00003 0.00011 0.00014 1.16626 D54 -3.07794 0.00000 0.00003 0.00009 0.00012 -3.07782 D55 -0.95138 0.00000 0.00002 0.00007 0.00010 -0.95129 D56 -1.00643 0.00000 0.00002 0.00008 0.00010 -1.00632 D57 1.03270 0.00000 0.00002 0.00006 0.00009 1.03279 D58 -3.12393 0.00000 0.00002 0.00005 0.00006 -3.12386 D59 2.09733 0.00000 -0.00004 -0.00010 -0.00014 2.09720 D60 -2.11038 0.00000 -0.00004 -0.00009 -0.00013 -2.11051 D61 0.00016 0.00000 -0.00004 -0.00008 -0.00012 0.00004 D62 0.00025 0.00000 -0.00004 -0.00013 -0.00017 0.00008 D63 2.07572 0.00000 -0.00005 -0.00012 -0.00017 2.07555 D64 -2.09692 0.00000 -0.00004 -0.00012 -0.00016 -2.09709 D65 -2.07524 0.00000 -0.00005 -0.00013 -0.00018 -2.07542 D66 0.00023 0.00000 -0.00005 -0.00012 -0.00017 0.00005 D67 2.11077 0.00000 -0.00005 -0.00012 -0.00016 2.11061 D68 -1.07662 0.00000 0.00002 0.00003 0.00005 -1.07657 D69 3.12368 0.00000 0.00001 0.00004 0.00005 3.12373 D70 0.95114 0.00000 0.00003 0.00006 0.00009 0.95122 D71 3.08902 0.00000 0.00003 0.00001 0.00004 3.08906 D72 1.00614 0.00000 0.00001 0.00002 0.00004 1.00618 D73 -1.16640 0.00000 0.00003 0.00004 0.00007 -1.16633 D74 1.04986 0.00000 0.00002 0.00006 0.00008 1.04993 D75 -1.03302 0.00000 0.00001 0.00007 0.00008 -1.03295 D76 3.07762 0.00000 0.00002 0.00009 0.00011 3.07773 D77 0.99990 0.00000 0.00000 -0.00005 -0.00005 0.99985 D78 -2.14291 0.00000 0.00000 0.00008 0.00007 -2.14284 D79 -1.00393 0.00000 -0.00001 -0.00004 -0.00005 -1.00399 D80 2.13644 0.00000 -0.00001 0.00008 0.00007 2.13652 D81 3.11961 0.00000 0.00000 0.00000 0.00000 3.11961 D82 -0.02320 0.00000 0.00000 0.00012 0.00012 -0.02308 D83 -0.02365 0.00000 -0.00001 -0.00018 -0.00020 -0.02384 D84 3.11080 0.00000 0.00000 -0.00016 -0.00016 3.11064 D85 0.02379 0.00000 -0.00001 0.00009 0.00008 0.02387 D86 -3.11067 0.00000 -0.00001 0.00006 0.00005 -3.11062 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000875 0.001800 YES RMS Displacement 0.000133 0.001200 YES Predicted change in Energy=-9.691548D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5479 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5681 -DE/DX = 0.0 ! ! R3 R(1,17) 1.5192 -DE/DX = 0.0 ! ! R4 R(1,23) 1.0959 -DE/DX = 0.0 ! ! R5 R(2,13) 1.5681 -DE/DX = 0.0 ! ! R6 R(2,18) 1.5193 -DE/DX = 0.0 ! ! R7 R(2,22) 1.0959 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0847 -DE/DX = 0.0 ! ! R9 R(3,5) 1.5168 -DE/DX = 0.0 ! ! R10 R(3,15) 1.3443 -DE/DX = 0.0 ! ! R11 R(5,6) 1.0923 -DE/DX = 0.0 ! ! R12 R(5,7) 1.5626 -DE/DX = 0.0 ! ! R13 R(7,8) 1.0943 -DE/DX = 0.0 ! ! R14 R(7,9) 1.0971 -DE/DX = 0.0 ! ! R15 R(7,10) 1.561 -DE/DX = 0.0 ! ! R16 R(10,11) 1.0943 -DE/DX = 0.0 ! ! R17 R(10,12) 1.0971 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5626 -DE/DX = 0.0 ! ! R19 R(13,14) 1.0923 -DE/DX = 0.0 ! ! R20 R(13,15) 1.5168 -DE/DX = 0.0 ! ! R21 R(15,16) 1.0847 -DE/DX = 0.0 ! ! R22 R(17,19) 1.42 -DE/DX = 0.0 ! ! R23 R(17,20) 1.2175 -DE/DX = 0.0 ! ! R24 R(18,19) 1.4202 -DE/DX = 0.0 ! ! R25 R(18,21) 1.2175 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.6519 -DE/DX = 0.0 ! ! A2 A(2,1,17) 105.1018 -DE/DX = 0.0 ! ! A3 A(2,1,23) 112.5752 -DE/DX = 0.0 ! ! A4 A(5,1,17) 112.3449 -DE/DX = 0.0 ! ! A5 A(5,1,23) 108.9329 -DE/DX = 0.0 ! ! A6 A(17,1,23) 108.2381 -DE/DX = 0.0 ! ! A7 A(1,2,13) 109.6584 -DE/DX = 0.0 ! ! A8 A(1,2,18) 105.0988 -DE/DX = 0.0 ! ! A9 A(1,2,22) 112.5716 -DE/DX = 0.0 ! ! A10 A(13,2,18) 112.3425 -DE/DX = 0.0 ! ! A11 A(13,2,22) 108.9397 -DE/DX = 0.0 ! ! A12 A(18,2,22) 108.233 -DE/DX = 0.0 ! ! A13 A(4,3,5) 121.2298 -DE/DX = 0.0 ! ! A14 A(4,3,15) 124.2601 -DE/DX = 0.0 ! ! A15 A(5,3,15) 114.51 -DE/DX = 0.0 ! ! A16 A(1,5,3) 108.3268 -DE/DX = 0.0 ! ! A17 A(1,5,6) 109.6291 -DE/DX = 0.0 ! ! A18 A(1,5,7) 106.2167 -DE/DX = 0.0 ! ! A19 A(3,5,6) 112.6689 -DE/DX = 0.0 ! ! A20 A(3,5,7) 108.3251 -DE/DX = 0.0 ! ! A21 A(6,5,7) 111.4236 -DE/DX = 0.0 ! ! A22 A(5,7,8) 108.9091 -DE/DX = 0.0 ! ! A23 A(5,7,9) 109.4601 -DE/DX = 0.0 ! ! A24 A(5,7,10) 109.4726 -DE/DX = 0.0 ! ! A25 A(8,7,9) 107.1383 -DE/DX = 0.0 ! ! A26 A(8,7,10) 110.8339 -DE/DX = 0.0 ! ! A27 A(9,7,10) 110.9736 -DE/DX = 0.0 ! ! A28 A(7,10,11) 110.834 -DE/DX = 0.0 ! ! A29 A(7,10,12) 110.9714 -DE/DX = 0.0 ! ! A30 A(7,10,13) 109.4711 -DE/DX = 0.0 ! ! A31 A(11,10,12) 107.1383 -DE/DX = 0.0 ! ! A32 A(11,10,13) 108.914 -DE/DX = 0.0 ! ! A33 A(12,10,13) 109.4589 -DE/DX = 0.0 ! ! A34 A(2,13,10) 106.2179 -DE/DX = 0.0 ! ! A35 A(2,13,14) 109.6299 -DE/DX = 0.0 ! ! A36 A(2,13,15) 108.3207 -DE/DX = 0.0 ! ! A37 A(10,13,14) 111.4277 -DE/DX = 0.0 ! ! A38 A(10,13,15) 108.33 -DE/DX = 0.0 ! ! A39 A(14,13,15) 112.6641 -DE/DX = 0.0 ! ! A40 A(3,15,13) 114.5106 -DE/DX = 0.0 ! ! A41 A(3,15,16) 124.2594 -DE/DX = 0.0 ! ! A42 A(13,15,16) 121.23 -DE/DX = 0.0 ! ! A43 A(1,17,19) 109.4362 -DE/DX = 0.0 ! ! A44 A(1,17,20) 129.1014 -DE/DX = 0.0 ! ! A45 A(19,17,20) 121.4609 -DE/DX = 0.0 ! ! A46 A(2,18,19) 109.4316 -DE/DX = 0.0 ! ! A47 A(2,18,21) 129.1117 -DE/DX = 0.0 ! ! A48 A(19,18,21) 121.4552 -DE/DX = 0.0 ! ! A49 A(17,19,18) 110.9137 -DE/DX = 0.0 ! ! D1 D(5,1,2,13) 0.0111 -DE/DX = 0.0 ! ! D2 D(5,1,2,18) -120.9519 -DE/DX = 0.0 ! ! D3 D(5,1,2,22) 121.4605 -DE/DX = 0.0 ! ! D4 D(17,1,2,13) 120.9753 -DE/DX = 0.0 ! ! D5 D(17,1,2,18) 0.0122 -DE/DX = 0.0 ! ! D6 D(17,1,2,22) -117.5753 -DE/DX = 0.0 ! ! D7 D(23,1,2,13) -121.4275 -DE/DX = 0.0 ! ! D8 D(23,1,2,18) 117.6094 -DE/DX = 0.0 ! ! D9 D(23,1,2,22) 0.0219 -DE/DX = 0.0 ! ! D10 D(2,1,5,3) 54.3766 -DE/DX = 0.0 ! ! D11 D(2,1,5,6) 177.6878 -DE/DX = 0.0 ! ! D12 D(2,1,5,7) -61.8084 -DE/DX = 0.0 ! ! D13 D(17,1,5,3) -62.104 -DE/DX = 0.0 ! ! D14 D(17,1,5,6) 61.2072 -DE/DX = 0.0 ! ! D15 D(17,1,5,7) -178.2889 -DE/DX = 0.0 ! ! D16 D(23,1,5,3) 177.9805 -DE/DX = 0.0 ! ! D17 D(23,1,5,6) -58.7084 -DE/DX = 0.0 ! ! D18 D(23,1,5,7) 61.7955 -DE/DX = 0.0 ! ! D19 D(2,1,17,19) 0.7877 -DE/DX = 0.0 ! ! D20 D(2,1,17,20) -178.7623 -DE/DX = 0.0 ! ! D21 D(5,1,17,19) 119.9665 -DE/DX = 0.0 ! ! D22 D(5,1,17,20) -59.5835 -DE/DX = 0.0 ! ! D23 D(23,1,17,19) -119.7152 -DE/DX = 0.0 ! ! D24 D(23,1,17,20) 60.7348 -DE/DX = 0.0 ! ! D25 D(1,2,13,10) 61.7955 -DE/DX = 0.0 ! ! D26 D(1,2,13,14) -177.6945 -DE/DX = 0.0 ! ! D27 D(1,2,13,15) -54.3927 -DE/DX = 0.0 ! ! D28 D(18,2,13,10) 178.2751 -DE/DX = 0.0 ! ! D29 D(18,2,13,14) -61.2149 -DE/DX = 0.0 ! ! D30 D(18,2,13,15) 62.0869 -DE/DX = 0.0 ! ! D31 D(22,2,13,10) -61.8125 -DE/DX = 0.0 ! ! D32 D(22,2,13,14) 58.6974 -DE/DX = 0.0 ! ! D33 D(22,2,13,15) -178.0008 -DE/DX = 0.0 ! ! D34 D(1,2,18,19) -0.8084 -DE/DX = 0.0 ! ! D35 D(1,2,18,21) 178.7424 -DE/DX = 0.0 ! ! D36 D(13,2,18,19) -119.9918 -DE/DX = 0.0 ! ! D37 D(13,2,18,21) 59.5589 -DE/DX = 0.0 ! ! D38 D(22,2,18,19) 119.6862 -DE/DX = 0.0 ! ! D39 D(22,2,18,21) -60.763 -DE/DX = 0.0 ! ! D40 D(4,3,5,1) 122.7765 -DE/DX = 0.0 ! ! D41 D(4,3,5,6) 1.3198 -DE/DX = 0.0 ! ! D42 D(4,3,5,7) -122.4131 -DE/DX = 0.0 ! ! D43 D(15,3,5,1) -57.2864 -DE/DX = 0.0 ! ! D44 D(15,3,5,6) -178.7431 -DE/DX = 0.0 ! ! D45 D(15,3,5,7) 57.524 -DE/DX = 0.0 ! ! D46 D(4,3,15,13) 179.9345 -DE/DX = 0.0 ! ! D47 D(4,3,15,16) 0.0064 -DE/DX = 0.0 ! ! D48 D(5,3,15,13) -0.0005 -DE/DX = 0.0 ! ! D49 D(5,3,15,16) -179.9285 -DE/DX = 0.0 ! ! D50 D(1,5,7,8) -177.0002 -DE/DX = 0.0 ! ! D51 D(1,5,7,9) -60.1669 -DE/DX = 0.0 ! ! D52 D(1,5,7,10) 61.6758 -DE/DX = 0.0 ! ! D53 D(3,5,7,8) 66.8137 -DE/DX = 0.0 ! ! D54 D(3,5,7,9) -176.353 -DE/DX = 0.0 ! ! D55 D(3,5,7,10) -54.5103 -DE/DX = 0.0 ! ! D56 D(6,5,7,8) -57.6639 -DE/DX = 0.0 ! ! D57 D(6,5,7,9) 59.1694 -DE/DX = 0.0 ! ! D58 D(6,5,7,10) -178.9879 -DE/DX = 0.0 ! ! D59 D(5,7,10,11) 120.1684 -DE/DX = 0.0 ! ! D60 D(5,7,10,12) -120.9159 -DE/DX = 0.0 ! ! D61 D(5,7,10,13) 0.0092 -DE/DX = 0.0 ! ! D62 D(8,7,10,11) 0.0144 -DE/DX = 0.0 ! ! D63 D(8,7,10,12) 118.93 -DE/DX = 0.0 ! ! D64 D(8,7,10,13) -120.1449 -DE/DX = 0.0 ! ! D65 D(9,7,10,11) -118.9026 -DE/DX = 0.0 ! ! D66 D(9,7,10,12) 0.0131 -DE/DX = 0.0 ! ! D67 D(9,7,10,13) 120.9382 -DE/DX = 0.0 ! ! D68 D(7,10,13,2) -61.6859 -DE/DX = 0.0 ! ! D69 D(7,10,13,14) 178.9738 -DE/DX = 0.0 ! ! D70 D(7,10,13,15) 54.4962 -DE/DX = 0.0 ! ! D71 D(11,10,13,2) 176.9879 -DE/DX = 0.0 ! ! D72 D(11,10,13,14) 57.6475 -DE/DX = 0.0 ! ! D73 D(11,10,13,15) -66.8301 -DE/DX = 0.0 ! ! D74 D(12,10,13,2) 60.1524 -DE/DX = 0.0 ! ! D75 D(12,10,13,14) -59.1879 -DE/DX = 0.0 ! ! D76 D(12,10,13,15) 176.3344 -DE/DX = 0.0 ! ! D77 D(2,13,15,3) 57.29 -DE/DX = 0.0 ! ! D78 D(2,13,15,16) -122.7796 -DE/DX = 0.0 ! ! D79 D(10,13,15,3) -57.5212 -DE/DX = 0.0 ! ! D80 D(10,13,15,16) 122.4093 -DE/DX = 0.0 ! ! D81 D(14,13,15,3) 178.7405 -DE/DX = 0.0 ! ! D82 D(14,13,15,16) -1.3291 -DE/DX = 0.0 ! ! D83 D(1,17,19,18) -1.3548 -DE/DX = 0.0 ! ! D84 D(20,17,19,18) 178.2358 -DE/DX = 0.0 ! ! D85 D(2,18,19,17) 1.363 -DE/DX = 0.0 ! ! D86 D(21,18,19,17) -178.2283 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028028 0.829334 -0.768451 2 6 0 -0.043698 -0.717135 -0.833373 3 6 0 2.456328 0.691389 -0.514749 4 1 0 3.281132 1.308391 -0.854679 5 6 0 1.203271 1.309283 0.075710 6 1 0 1.237333 2.401011 0.086966 7 6 0 0.999868 0.729757 1.512527 8 1 0 1.811125 1.083978 2.155925 9 1 0 0.062432 1.114876 1.932637 10 6 0 0.983765 -0.829834 1.447136 11 1 0 1.786834 -1.253319 2.058127 12 1 0 0.038132 -1.229309 1.834137 13 6 0 1.176657 -1.291094 -0.033290 14 1 0 1.188468 -2.380397 -0.113551 15 6 0 2.442580 -0.651671 -0.571052 16 1 0 3.254944 -1.254778 -0.962043 17 6 0 0.050632 1.285462 -2.215445 18 6 0 0.027265 -1.051825 -2.313606 19 8 0 0.061381 0.150473 -3.068741 20 8 0 0.107480 2.416745 -2.661978 21 8 0 0.062040 -2.142457 -2.853632 22 1 0 -0.967628 -1.145815 -0.428797 23 1 0 -0.943239 1.241241 -0.328252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547910 0.000000 3 C 2.501083 2.887142 0.000000 4 H 3.344767 3.893289 1.084686 0.000000 5 C 1.568138 2.547103 1.516768 2.276648 0.000000 6 H 2.191585 3.494410 2.184220 2.501525 1.092317 7 C 2.503866 2.947163 2.496517 3.338060 1.562583 8 H 3.464001 3.952250 2.775412 3.357829 2.178885 9 H 2.717645 3.319389 3.449606 4.262231 2.188033 10 C 2.947098 2.503817 2.886443 3.892075 2.550454 11 H 3.952304 3.463974 3.293904 4.156889 3.292028 12 H 3.319013 2.717467 3.879951 4.917997 3.300615 13 C 2.547144 1.568065 2.408236 3.443953 2.602797 14 H 3.494443 2.191533 3.347283 4.305307 3.694561 15 C 2.887256 2.500935 1.344310 2.150687 2.408221 16 H 3.893445 3.344646 2.150681 2.565550 3.443937 17 C 1.519222 2.435040 3.005439 3.505472 2.564866 18 C 2.435019 1.519257 3.489273 4.276299 3.559024 19 O 2.400038 2.400136 3.542772 4.075492 3.540385 20 O 2.474607 3.631508 3.620018 3.816654 3.149947 21 O 3.631478 2.474706 4.385621 5.125106 4.668829 22 H 2.213465 1.095945 3.886667 4.925085 3.315846 23 H 1.095925 2.213494 3.448793 4.257574 2.185251 6 7 8 9 10 6 H 0.000000 7 C 2.209458 0.000000 8 H 2.518810 1.094337 0.000000 9 H 2.537920 1.097085 1.763162 0.000000 10 C 3.514644 1.561045 2.202177 2.206007 0.000000 11 H 4.188264 2.202178 2.339469 2.932176 1.094335 12 H 4.203559 2.205970 2.932294 2.346379 1.097074 13 C 3.694562 2.550420 3.291836 3.300767 1.562571 14 H 4.785861 3.514649 4.188093 4.203782 2.209500 15 C 3.347309 2.886358 3.293572 3.879981 2.496591 16 H 4.305342 3.891946 4.156455 4.917984 3.338109 17 C 2.820250 3.886854 4.716864 4.151606 4.331249 18 C 4.375967 4.331198 5.265028 4.767223 3.886818 19 O 4.050466 4.712148 5.588396 5.093512 4.712211 20 O 2.972122 4.590073 5.281180 4.775708 5.309705 21 O 5.538188 5.309658 6.210059 5.789524 4.590115 22 H 4.208069 3.340291 4.401617 3.427553 2.725234 23 H 2.504469 2.725022 3.712463 2.477693 3.339865 11 12 13 14 15 11 H 0.000000 12 H 1.763152 0.000000 13 C 2.178938 2.187999 0.000000 14 H 2.518836 2.538064 1.092320 0.000000 15 C 2.775710 3.449633 1.516777 2.184170 0.000000 16 H 3.358091 4.262294 2.276659 2.501455 1.084688 17 C 5.265285 4.766901 3.559267 4.376204 3.489689 18 C 4.716856 4.151553 2.564799 2.820238 3.005057 19 O 5.588613 5.093383 3.540610 4.050775 3.542880 20 O 6.210394 5.789090 4.669177 5.538555 4.386325 21 O 5.281179 4.775938 3.149844 2.972120 3.619335 22 H 3.712601 2.477780 2.185289 2.504461 3.448758 23 H 4.401242 3.426752 3.315672 4.207913 3.886623 16 17 18 19 20 16 H 0.000000 17 C 4.276851 0.000000 18 C 3.505115 2.339464 0.000000 19 O 4.075752 1.420010 1.420180 0.000000 20 O 5.126051 1.217548 3.486943 2.302948 0.000000 21 O 3.815851 3.486838 1.217504 2.302998 4.563454 22 H 4.257504 3.184349 2.133343 3.115851 4.339906 23 H 4.925093 2.133362 3.184597 3.115977 2.816398 21 22 23 21 O 0.000000 22 H 2.816618 0.000000 23 H 4.340223 2.389297 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 -0.131659 -0.774061 -0.763138 2 6 0 -0.131472 0.773849 -0.763378 3 6 0 0.973363 -0.671820 1.478266 4 1 0 0.914319 -1.282193 2.372975 5 6 0 1.065601 -1.301444 0.101440 6 1 0 1.041046 -2.392964 0.135173 7 6 0 2.366251 -0.780927 -0.590683 8 1 0 3.235164 -1.170037 -0.051095 9 1 0 2.418310 -1.173983 -1.613616 10 6 0 2.366413 0.780118 -0.591236 11 1 0 3.235541 1.169431 -0.052142 12 1 0 2.418321 1.172396 -1.614464 13 6 0 1.065979 1.301353 0.100728 14 1 0 1.041679 2.392896 0.133965 15 6 0 0.973553 0.672490 1.477899 16 1 0 0.914781 1.283357 2.372290 17 6 0 -1.479795 -1.169618 -0.185126 18 6 0 -1.479439 1.169846 -0.185181 19 8 0 -2.226822 0.000131 0.114986 20 8 0 -1.927090 -2.281606 0.028958 21 8 0 -1.926512 2.281848 0.029046 22 1 0 -0.054316 1.194348 -1.772498 23 1 0 -0.054223 -1.194949 -1.772053 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2566482 0.8866421 0.6528506 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.22099 -19.17147 -19.17142 -10.34826 -10.34818 Alpha occ. eigenvalues -- -10.23652 -10.23642 -10.22335 -10.22324 -10.20520 Alpha occ. eigenvalues -- -10.20512 -10.20185 -10.20112 -1.14469 -1.09258 Alpha occ. eigenvalues -- -1.05048 -0.90322 -0.80588 -0.79114 -0.76806 Alpha occ. eigenvalues -- -0.69949 -0.64176 -0.64049 -0.61686 -0.57933 Alpha occ. eigenvalues -- -0.54910 -0.52161 -0.50874 -0.48390 -0.47257 Alpha occ. eigenvalues -- -0.46484 -0.44370 -0.44231 -0.43692 -0.42847 Alpha occ. eigenvalues -- -0.41776 -0.41320 -0.40341 -0.37976 -0.37909 Alpha occ. eigenvalues -- -0.34803 -0.34110 -0.32863 -0.32281 -0.30726 Alpha occ. eigenvalues -- -0.28200 -0.27166 Alpha virt. eigenvalues -- -0.04516 -0.02321 -0.00687 0.05726 0.09221 Alpha virt. eigenvalues -- 0.10375 0.11589 0.11724 0.13418 0.13731 Alpha virt. eigenvalues -- 0.14442 0.14512 0.15987 0.16810 0.17863 Alpha virt. eigenvalues -- 0.18839 0.20143 0.20602 0.22063 0.23137 Alpha virt. eigenvalues -- 0.24699 0.26276 0.30564 0.32007 0.33313 Alpha virt. eigenvalues -- 0.35741 0.39082 0.40258 0.45356 0.49479 Alpha virt. eigenvalues -- 0.52401 0.54139 0.55481 0.56439 0.57287 Alpha virt. eigenvalues -- 0.59294 0.59819 0.61339 0.62606 0.62609 Alpha virt. eigenvalues -- 0.63986 0.64810 0.65789 0.66717 0.69306 Alpha virt. eigenvalues -- 0.71347 0.71902 0.75084 0.76640 0.79013 Alpha virt. eigenvalues -- 0.81556 0.82981 0.83083 0.85013 0.85242 Alpha virt. eigenvalues -- 0.86049 0.86254 0.87162 0.89968 0.90586 Alpha virt. eigenvalues -- 0.91368 0.92777 0.94912 0.95233 0.97080 Alpha virt. eigenvalues -- 0.97490 0.98229 0.99022 1.02617 1.06705 Alpha virt. eigenvalues -- 1.08253 1.09961 1.10967 1.12945 1.20481 Alpha virt. eigenvalues -- 1.20993 1.29310 1.30043 1.32118 1.35236 Alpha virt. eigenvalues -- 1.36387 1.41315 1.57471 1.73351 1.84085 Alpha virt. eigenvalues -- 1.95519 1.96620 2.04804 2.11707 2.44851 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.875898 0.084269 -0.054889 0.002979 0.280387 -0.047295 2 C 0.084269 5.875979 -0.026468 -0.000180 -0.038916 0.006187 3 C -0.054889 -0.026468 5.026541 0.370225 0.366361 -0.033839 4 H 0.002979 -0.000180 0.370225 0.550286 -0.036663 -0.004970 5 C 0.280387 -0.038916 0.366361 -0.036663 5.101389 0.377517 6 H -0.047295 0.006187 -0.033839 -0.004970 0.377517 0.578384 7 C -0.051339 -0.020896 -0.057266 0.002661 0.333998 -0.033742 8 H 0.005445 0.000147 -0.003519 0.000387 -0.034495 -0.002507 9 H -0.005078 0.001295 0.006159 -0.000119 -0.038397 -0.001960 10 C -0.020891 -0.051343 -0.021934 -0.000101 -0.047185 0.005226 11 H 0.000147 0.005445 0.001957 -0.000003 0.001846 -0.000119 12 H 0.001295 -0.005078 0.000341 0.000011 0.001979 -0.000133 13 C -0.038919 0.280349 -0.067452 0.004632 -0.006807 -0.000190 14 H 0.006186 -0.047294 0.006444 -0.000119 -0.000189 -0.000008 15 C -0.026470 -0.054892 0.614871 -0.034420 -0.067446 0.006443 16 H -0.000180 0.002980 -0.034419 -0.004375 0.004632 -0.000119 17 C 0.098614 -0.018242 -0.001531 0.000877 -0.025846 -0.000778 18 C -0.018257 0.098581 0.002039 -0.000004 0.000846 -0.000132 19 O -0.123036 -0.123032 0.000341 -0.000023 0.000953 0.000137 20 O -0.091552 0.003127 -0.000849 -0.000067 0.001983 0.004171 21 O 0.003125 -0.091532 -0.000037 0.000000 -0.000037 0.000001 22 H -0.029066 0.354716 0.000500 0.000012 0.001838 -0.000134 23 H 0.354727 -0.029068 0.005536 -0.000121 -0.022882 -0.002367 7 8 9 10 11 12 1 C -0.051339 0.005445 -0.005078 -0.020891 0.000147 0.001295 2 C -0.020896 0.000147 0.001295 -0.051343 0.005445 -0.005078 3 C -0.057266 -0.003519 0.006159 -0.021934 0.001957 0.000341 4 H 0.002661 0.000387 -0.000119 -0.000101 -0.000003 0.000011 5 C 0.333998 -0.034495 -0.038397 -0.047185 0.001846 0.001979 6 H -0.033742 -0.002507 -0.001960 0.005226 -0.000119 -0.000133 7 C 5.152400 0.375471 0.365270 0.310017 -0.032984 -0.035941 8 H 0.375471 0.581027 -0.035202 -0.032986 -0.009330 0.003902 9 H 0.365270 -0.035202 0.606671 -0.035938 0.003901 -0.007612 10 C 0.310017 -0.032986 -0.035938 5.152355 0.375472 0.365275 11 H -0.032984 -0.009330 0.003901 0.375472 0.581017 -0.035204 12 H -0.035941 0.003902 -0.007612 0.365275 -0.035204 0.606679 13 C -0.047174 0.001843 0.001982 0.334002 -0.034485 -0.038403 14 H 0.005225 -0.000119 -0.000133 -0.033737 -0.002508 -0.001959 15 C -0.021940 0.001959 0.000342 -0.057259 -0.003518 0.006159 16 H -0.000101 -0.000003 0.000011 0.002660 0.000386 -0.000119 17 C 0.004261 -0.000170 0.000144 0.000122 0.000012 -0.000018 18 C 0.000122 0.000012 -0.000018 0.004263 -0.000170 0.000144 19 O -0.000129 0.000001 0.000001 -0.000129 0.000001 0.000001 20 O 0.000004 0.000000 0.000000 -0.000002 0.000000 0.000000 21 O -0.000002 0.000000 0.000000 0.000004 0.000000 0.000000 22 H 0.000333 0.000003 -0.000377 -0.005927 0.000125 0.004436 23 H -0.005930 0.000125 0.004437 0.000333 0.000003 -0.000377 13 14 15 16 17 18 1 C -0.038919 0.006186 -0.026470 -0.000180 0.098614 -0.018257 2 C 0.280349 -0.047294 -0.054892 0.002980 -0.018242 0.098581 3 C -0.067452 0.006444 0.614871 -0.034419 -0.001531 0.002039 4 H 0.004632 -0.000119 -0.034420 -0.004375 0.000877 -0.000004 5 C -0.006807 -0.000189 -0.067446 0.004632 -0.025846 0.000846 6 H -0.000190 -0.000008 0.006443 -0.000119 -0.000778 -0.000132 7 C -0.047174 0.005225 -0.021940 -0.000101 0.004261 0.000122 8 H 0.001843 -0.000119 0.001959 -0.000003 -0.000170 0.000012 9 H 0.001982 -0.000133 0.000342 0.000011 0.000144 -0.000018 10 C 0.334002 -0.033737 -0.057259 0.002660 0.000122 0.004263 11 H -0.034485 -0.002508 -0.003518 0.000386 0.000012 -0.000170 12 H -0.038403 -0.001959 0.006159 -0.000119 -0.000018 0.000144 13 C 5.101379 0.377518 0.366368 -0.036662 0.000849 -0.025850 14 H 0.377518 0.578393 -0.033845 -0.004970 -0.000132 -0.000779 15 C 0.366368 -0.033845 5.026570 0.370226 0.002038 -0.001533 16 H -0.036662 -0.004970 0.370226 0.550284 -0.000003 0.000877 17 C 0.000849 -0.000132 0.002038 -0.000003 4.784287 -0.005342 18 C -0.025850 -0.000779 -0.001533 0.000877 -0.005342 4.784313 19 O 0.000958 0.000137 0.000336 -0.000023 0.096295 0.096338 20 O -0.000037 0.000001 -0.000037 0.000000 0.553838 0.000401 21 O 0.001988 0.004170 -0.000850 -0.000067 0.000401 0.553857 22 H -0.022876 -0.002368 0.005536 -0.000121 0.002976 -0.030420 23 H 0.001836 -0.000134 0.000500 0.000012 -0.030413 0.002978 19 20 21 22 23 1 C -0.123036 -0.091552 0.003125 -0.029066 0.354727 2 C -0.123032 0.003127 -0.091532 0.354716 -0.029068 3 C 0.000341 -0.000849 -0.000037 0.000500 0.005536 4 H -0.000023 -0.000067 0.000000 0.000012 -0.000121 5 C 0.000953 0.001983 -0.000037 0.001838 -0.022882 6 H 0.000137 0.004171 0.000001 -0.000134 -0.002367 7 C -0.000129 0.000004 -0.000002 0.000333 -0.005930 8 H 0.000001 0.000000 0.000000 0.000003 0.000125 9 H 0.000001 0.000000 0.000000 -0.000377 0.004437 10 C -0.000129 -0.000002 0.000004 -0.005927 0.000333 11 H 0.000001 0.000000 0.000000 0.000125 0.000003 12 H 0.000001 0.000000 0.000000 0.004436 -0.000377 13 C 0.000958 -0.000037 0.001988 -0.022876 0.001836 14 H 0.000137 0.000001 0.004170 -0.002368 -0.000134 15 C 0.000336 -0.000037 -0.000850 0.005536 0.000500 16 H -0.000023 0.000000 -0.000067 -0.000121 0.000012 17 C 0.096295 0.553838 0.000401 0.002976 -0.030413 18 C 0.096338 0.000401 0.553857 -0.030420 0.002978 19 O 8.667622 -0.078901 -0.078891 0.002269 0.002270 20 O -0.078901 7.978672 -0.000015 -0.000039 -0.000342 21 O -0.078891 -0.000015 7.978547 -0.000343 -0.000039 22 H 0.002269 -0.000039 -0.000343 0.537826 -0.003681 23 H 0.002270 -0.000342 -0.000039 -0.003681 0.537831 Mulliken atomic charges: 1 1 C -0.206103 2 C -0.206132 3 C -0.099111 4 H 0.149095 5 C -0.154866 6 H 0.150226 7 C -0.242315 8 H 0.148010 9 H 0.134623 10 C -0.242297 11 H 0.148010 12 H 0.134622 13 C -0.154850 14 H 0.150221 15 C -0.099139 16 H 0.149095 17 C 0.537761 18 C 0.537734 19 O -0.463497 20 O -0.370356 21 O -0.370280 22 H 0.184781 23 H 0.184767 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021336 2 C -0.021351 3 C 0.049985 5 C -0.004640 7 C 0.040317 10 C 0.040335 13 C -0.004629 15 C 0.049957 17 C 0.537761 18 C 0.537734 19 O -0.463497 20 O -0.370356 21 O -0.370280 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1885.4390 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.6242 Y= 0.0005 Z= -1.7189 Tot= 5.8810 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.6170 YY= -84.5912 ZZ= -69.2633 XY= -0.0025 XZ= 2.5291 YZ= -0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7932 YY= -4.7674 ZZ= 10.5605 XY= -0.0025 XZ= 2.5291 YZ= -0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.8858 YYY= 0.0018 ZZZ= 0.7128 XYY= 28.8242 XXY= 0.0107 XXZ= -7.1018 XZZ= -6.7784 YZZ= 0.0001 YYZ= -0.1025 XYZ= 0.0019 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1305.4588 YYYY= -882.8420 ZZZZ= -332.5647 XXXY= -0.0230 XXXZ= 9.2869 YYYX= -0.0076 YYYZ= 0.0003 ZZZX= 1.3575 ZZZY= -0.0008 XXYY= -397.5052 XXZZ= -266.7264 YYZZ= -178.3960 XXYZ= -0.0024 YYXZ= 6.8125 ZZXY= 0.0000 N-N= 8.245741482226D+02 E-N=-3.077385589971D+03 KE= 6.091472443854D+02 1|1|UNPC-CHWS-272|FOpt|RB3LYP|6-31G|C10H10O3|LEB09|06-Feb-2013|0||# op t b3lyp/6-31g geom=connectivity||opt products||0,1|C,-0.0280281891,0.8 29333847,-0.7684507845|C,-0.043697676,-0.7171348962,-0.8333731888|C,2. 4563278574,0.6913893588,-0.5147491365|H,3.2811315643,1.3083907835,-0.8 546792265|C,1.2032714419,1.3092829217,0.0757102471|H,1.2373328919,2.40 10111523,0.0869662643|C,0.9998675482,0.7297569421,1.5125265435|H,1.811 1246999,1.0839784652,2.1559248968|H,0.0624318023,1.1148759747,1.932637 3829|C,0.9837652006,-0.8298343511,1.447135657|H,1.7868338148,-1.253319 0315,2.0581272495|H,0.038132458,-1.2293086766,1.8341369822|C,1.1766571 932,-1.2910943297,-0.0332901493|H,1.1884684804,-2.3803972658,-0.113551 1923|C,2.4425804979,-0.6516709764,-0.5710519165|H,3.2549444966,-1.2547 781085,-0.9620425894|C,0.050632103,1.2854623304,-2.2154454094|C,0.0272 648895,-1.0518246276,-2.313606031|O,0.0613812675,0.150473136,-3.068740 9761|O,0.1074796161,2.4167445952,-2.6619781344|O,0.062040009,-2.142456 9273,-2.8536316087|H,-0.9676276779,-1.145815305,-0.4287967449|H,-0.943 2387695,1.2412405388,-0.3282520949||Version=EM64W-G09RevC.01|State=1-A |HF=-612.565772|RMSD=3.971e-009|RMSF=1.284e-005|Dipole=0.1329241,-0.09 88089,2.3078326|Quadrupole=7.6116977,-3.5465103,-4.0651874,-0.0039505, -2.5283716,0.0488194|PG=C01 [X(C10H10O3)]||@ IT WAS AN ACT OF DESPARATION. FOR SIX YEARS I HAD STRUGGLED WITH THE BLACKBODY THEORY. I KNEW THE PROBLEM WAS FUNDAMENTAL, AND I KNEW THE ANSWER. I HAD TO FIND A THEORETICAL EXPLANATION AT ANY COST, EXCEPT FOR THE INVIOLABLITY OF THE TWO LAWS OF THERMODYNAMICS. -- MAX PLANCK, 1931 Job cpu time: 0 days 0 hours 18 minutes 4.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 06 21:10:57 2013.