Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/513789/Gau-15856.inp" -scrdir="/scratch/webmo-13362/513789/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 15857. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, 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, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 23-Aug-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=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; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------------------------- 4-methoxybenzaldehyde dimethyl acetal C10H14O3 ---------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 2 B6 3 A5 4 D4 0 H 7 B7 2 A6 3 D5 0 H 6 B8 7 A7 2 D6 0 O 5 B9 4 A8 3 D7 0 C 10 B10 5 A9 4 D8 0 H 11 B11 10 A10 5 D9 0 H 11 B12 10 A11 5 D10 0 H 11 B13 10 A12 5 D11 0 H 4 B14 5 A13 6 D12 0 H 3 B15 4 A14 5 D13 0 O 1 B16 2 A15 3 D14 0 C 17 B17 1 A16 2 D15 0 H 18 B18 17 A17 1 D16 0 H 18 B19 17 A18 1 D17 0 H 18 B20 17 A19 1 D18 0 O 1 B21 2 A20 3 D19 0 C 22 B22 1 A21 2 D20 0 H 23 B23 22 A22 1 D21 0 H 23 B24 22 A23 1 D22 0 H 23 B25 22 A24 1 D23 0 H 1 B26 2 A25 3 D24 0 Variables: B1 1.52104 B2 1.34325 B3 1.34052 B4 1.34829 B5 1.34666 B6 1.34384 B7 1.10306 B8 1.10392 B9 1.37521 B10 1.41556 B11 1.11586 B12 1.11607 B13 1.11492 B14 1.10226 B15 1.1037 B16 1.4269 B17 1.41877 B18 1.11533 B19 1.11571 B20 1.1151 B21 1.4266 B22 1.41769 B23 1.11542 B24 1.11627 B25 1.11556 B26 1.11891 A1 119.63191 A2 121.54546 A3 121.9142 A4 115.88201 A5 117.19931 A6 120.84923 A7 118.65585 A8 124.8566 A9 118.07938 A10 110.11291 A11 110.35472 A12 107.91576 A13 121.10508 A14 118.98331 A15 109.75575 A16 113.17433 A17 110.68457 A18 110.38759 A19 107.94695 A20 111.98894 A21 113.61967 A22 107.89251 A23 110.60631 A24 110.49114 A25 107.90325 D1 -179.57625 D2 -1.11484 D3 1.99594 D4 -0.35343 D5 -178.77398 D6 -179.66234 D7 178.75838 D8 -16.48941 D9 -53.32774 D10 70.7506 D11 -171.21279 D12 -178.4071 D13 179.45113 D14 70.57129 D15 -120.08071 D16 -59.43082 D17 63.32781 D18 -178.21333 D19 -171.39438 D20 167.52733 D21 -174.36024 D22 -55.8499 D23 67.40208 D24 -51.8212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.521 estimate D2E/DX2 ! ! R2 R(1,17) 1.4269 estimate D2E/DX2 ! ! R3 R(1,22) 1.4266 estimate D2E/DX2 ! ! R4 R(1,27) 1.1189 estimate D2E/DX2 ! ! R5 R(2,3) 1.3432 estimate D2E/DX2 ! ! R6 R(2,7) 1.3438 estimate D2E/DX2 ! ! R7 R(3,4) 1.3405 estimate D2E/DX2 ! ! R8 R(3,16) 1.1037 estimate D2E/DX2 ! ! R9 R(4,5) 1.3483 estimate D2E/DX2 ! ! R10 R(4,15) 1.1023 estimate D2E/DX2 ! ! R11 R(5,6) 1.3467 estimate D2E/DX2 ! ! R12 R(5,10) 1.3752 estimate D2E/DX2 ! ! R13 R(6,7) 1.3418 estimate D2E/DX2 ! ! R14 R(6,9) 1.1039 estimate D2E/DX2 ! ! R15 R(7,8) 1.1031 estimate D2E/DX2 ! ! R16 R(10,11) 1.4156 estimate D2E/DX2 ! ! R17 R(11,12) 1.1159 estimate D2E/DX2 ! ! R18 R(11,13) 1.1161 estimate D2E/DX2 ! ! R19 R(11,14) 1.1149 estimate D2E/DX2 ! ! R20 R(17,18) 1.4188 estimate D2E/DX2 ! ! R21 R(18,19) 1.1153 estimate D2E/DX2 ! ! R22 R(18,20) 1.1157 estimate D2E/DX2 ! ! R23 R(18,21) 1.1151 estimate D2E/DX2 ! ! R24 R(22,23) 1.4177 estimate D2E/DX2 ! ! R25 R(23,24) 1.1154 estimate D2E/DX2 ! ! R26 R(23,25) 1.1163 estimate D2E/DX2 ! ! R27 R(23,26) 1.1156 estimate D2E/DX2 ! ! A1 A(2,1,17) 109.7558 estimate D2E/DX2 ! ! A2 A(2,1,22) 111.9889 estimate D2E/DX2 ! ! A3 A(2,1,27) 107.9033 estimate D2E/DX2 ! ! A4 A(17,1,22) 106.4751 estimate D2E/DX2 ! ! A5 A(17,1,27) 112.0776 estimate D2E/DX2 ! ! A6 A(22,1,27) 108.6853 estimate D2E/DX2 ! ! A7 A(1,2,3) 119.6319 estimate D2E/DX2 ! ! A8 A(1,2,7) 123.1639 estimate D2E/DX2 ! ! A9 A(3,2,7) 117.1993 estimate D2E/DX2 ! ! A10 A(2,3,4) 121.5455 estimate D2E/DX2 ! ! A11 A(2,3,16) 119.4688 estimate D2E/DX2 ! ! A12 A(4,3,16) 118.9833 estimate D2E/DX2 ! ! A13 A(3,4,5) 121.9142 estimate D2E/DX2 ! ! A14 A(3,4,15) 116.9796 estimate D2E/DX2 ! ! A15 A(5,4,15) 121.1051 estimate D2E/DX2 ! ! A16 A(4,5,6) 115.882 estimate D2E/DX2 ! ! A17 A(4,5,10) 124.8566 estimate D2E/DX2 ! ! A18 A(6,5,10) 119.184 estimate D2E/DX2 ! ! A19 A(5,6,7) 122.5873 estimate D2E/DX2 ! ! A20 A(5,6,9) 118.7565 estimate D2E/DX2 ! ! A21 A(7,6,9) 118.6558 estimate D2E/DX2 ! ! A22 A(2,7,6) 120.8421 estimate D2E/DX2 ! ! A23 A(2,7,8) 120.8492 estimate D2E/DX2 ! ! A24 A(6,7,8) 118.3075 estimate D2E/DX2 ! ! A25 A(5,10,11) 118.0794 estimate D2E/DX2 ! ! A26 A(10,11,12) 110.1129 estimate D2E/DX2 ! ! A27 A(10,11,13) 110.3547 estimate D2E/DX2 ! ! A28 A(10,11,14) 107.9158 estimate D2E/DX2 ! ! A29 A(12,11,13) 111.9435 estimate D2E/DX2 ! ! A30 A(12,11,14) 108.1859 estimate D2E/DX2 ! ! A31 A(13,11,14) 108.1989 estimate D2E/DX2 ! ! A32 A(1,17,18) 113.1743 estimate D2E/DX2 ! ! A33 A(17,18,19) 110.6846 estimate D2E/DX2 ! ! A34 A(17,18,20) 110.3876 estimate D2E/DX2 ! ! A35 A(17,18,21) 107.9469 estimate D2E/DX2 ! ! A36 A(19,18,20) 110.5766 estimate D2E/DX2 ! ! A37 A(19,18,21) 108.6442 estimate D2E/DX2 ! ! A38 A(20,18,21) 108.5177 estimate D2E/DX2 ! ! A39 A(1,22,23) 113.6197 estimate D2E/DX2 ! ! A40 A(22,23,24) 107.8925 estimate D2E/DX2 ! ! A41 A(22,23,25) 110.6063 estimate D2E/DX2 ! ! A42 A(22,23,26) 110.4911 estimate D2E/DX2 ! ! A43 A(24,23,25) 108.4841 estimate D2E/DX2 ! ! A44 A(24,23,26) 108.313 estimate D2E/DX2 ! ! A45 A(25,23,26) 110.9506 estimate D2E/DX2 ! ! D1 D(17,1,2,3) 70.5713 estimate D2E/DX2 ! ! D2 D(17,1,2,7) -108.603 estimate D2E/DX2 ! ! D3 D(22,1,2,3) -171.3944 estimate D2E/DX2 ! ! D4 D(22,1,2,7) 9.4314 estimate D2E/DX2 ! ! D5 D(27,1,2,3) -51.8212 estimate D2E/DX2 ! ! D6 D(27,1,2,7) 129.0046 estimate D2E/DX2 ! ! D7 D(2,1,17,18) -120.0807 estimate D2E/DX2 ! ! D8 D(22,1,17,18) 118.5137 estimate D2E/DX2 ! ! D9 D(27,1,17,18) -0.2028 estimate D2E/DX2 ! ! D10 D(2,1,22,23) 167.5273 estimate D2E/DX2 ! ! D11 D(17,1,22,23) -72.502 estimate D2E/DX2 ! ! D12 D(27,1,22,23) 48.4141 estimate D2E/DX2 ! ! D13 D(1,2,3,4) -179.5762 estimate D2E/DX2 ! ! D14 D(1,2,3,16) -0.1449 estimate D2E/DX2 ! ! D15 D(7,2,3,4) -0.3534 estimate D2E/DX2 ! ! D16 D(7,2,3,16) 179.0779 estimate D2E/DX2 ! ! D17 D(1,2,7,6) -179.9796 estimate D2E/DX2 ! ! D18 D(1,2,7,8) 0.419 estimate D2E/DX2 ! ! D19 D(3,2,7,6) 0.8274 estimate D2E/DX2 ! ! D20 D(3,2,7,8) -178.774 estimate D2E/DX2 ! ! D21 D(2,3,4,5) -1.1148 estimate D2E/DX2 ! ! D22 D(2,3,4,15) 179.2724 estimate D2E/DX2 ! ! D23 D(16,3,4,5) 179.4511 estimate D2E/DX2 ! ! D24 D(16,3,4,15) -0.1616 estimate D2E/DX2 ! ! D25 D(3,4,5,6) 1.9959 estimate D2E/DX2 ! ! D26 D(3,4,5,10) 178.7584 estimate D2E/DX2 ! ! D27 D(15,4,5,6) -178.4071 estimate D2E/DX2 ! ! D28 D(15,4,5,10) -1.6447 estimate D2E/DX2 ! ! D29 D(4,5,6,7) -1.523 estimate D2E/DX2 ! ! D30 D(4,5,6,9) 178.2768 estimate D2E/DX2 ! ! D31 D(10,5,6,7) -178.4802 estimate D2E/DX2 ! ! D32 D(10,5,6,9) 1.3196 estimate D2E/DX2 ! ! D33 D(4,5,10,11) -16.4894 estimate D2E/DX2 ! ! D34 D(6,5,10,11) 160.1741 estimate D2E/DX2 ! ! D35 D(5,6,7,2) 0.1377 estimate D2E/DX2 ! ! D36 D(5,6,7,8) 179.749 estimate D2E/DX2 ! ! D37 D(9,6,7,2) -179.6623 estimate D2E/DX2 ! ! D38 D(9,6,7,8) -0.0511 estimate D2E/DX2 ! ! D39 D(5,10,11,12) -53.3277 estimate D2E/DX2 ! ! D40 D(5,10,11,13) 70.7506 estimate D2E/DX2 ! ! D41 D(5,10,11,14) -171.2128 estimate D2E/DX2 ! ! D42 D(1,17,18,19) -59.4308 estimate D2E/DX2 ! ! D43 D(1,17,18,20) 63.3278 estimate D2E/DX2 ! ! D44 D(1,17,18,21) -178.2133 estimate D2E/DX2 ! ! D45 D(1,22,23,24) -174.3602 estimate D2E/DX2 ! ! D46 D(1,22,23,25) -55.8499 estimate D2E/DX2 ! ! D47 D(1,22,23,26) 67.4021 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 129 maximum allowed number of steps= 162. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.521042 3 6 0 1.167578 0.000000 2.185179 4 6 0 1.212355 -0.008449 3.524923 5 6 0 0.092463 0.004898 4.275619 6 6 0 -1.070474 -0.015019 3.596894 7 6 0 -1.124822 -0.016212 2.256170 8 1 0 -2.116144 -0.037426 1.772868 9 1 0 -2.016737 -0.034382 4.165084 10 8 0 0.067261 -0.027104 5.650224 11 6 0 1.242088 -0.430725 6.328954 12 1 0 1.589771 -1.417382 5.940674 13 1 0 2.030800 0.353896 6.239986 14 1 0 0.990460 -0.550683 7.408464 15 1 0 2.210769 -0.020274 3.991833 16 1 0 2.114633 -0.002430 1.618397 17 8 0 0.446699 -1.266445 -0.482309 18 6 0 1.612343 -1.178183 -1.286286 19 1 0 1.429873 -0.529181 -2.174805 20 1 0 2.469572 -0.790235 -0.686738 21 1 0 1.863951 -2.205123 -1.640581 22 8 0 -1.307931 0.197937 -0.534159 23 6 0 -1.317193 0.483066 -1.922846 24 1 0 -2.366529 0.721017 -2.216839 25 1 0 -0.677319 1.370086 -2.146059 26 1 0 -0.982903 -0.406925 -2.506480 27 1 0 0.658129 0.836970 -0.343966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521042 0.000000 3 C 2.477548 1.343248 0.000000 4 C 3.727594 2.342096 1.340518 0.000000 5 C 4.276622 2.756133 2.350710 1.348288 0.000000 6 C 3.752837 2.335658 2.646137 2.283973 1.346658 7 C 2.521070 1.343838 2.293556 2.659359 2.358051 8 H 2.760892 2.131404 3.309717 3.761574 3.338188 9 H 4.627779 3.325563 3.749809 3.292038 2.112460 10 O 5.650689 4.129818 3.635652 2.414227 1.375208 11 C 6.464052 4.984408 4.166767 2.835805 2.393238 12 H 6.310939 4.906066 4.036206 2.821948 2.652775 13 H 6.571667 5.149545 4.160751 2.858796 2.781669 14 H 7.494638 5.995498 5.255219 3.927486 3.306022 15 H 4.563183 3.315526 2.086302 1.102259 2.137378 16 H 2.662872 2.116874 1.103704 2.109261 3.339170 17 O 1.426901 2.411812 3.039579 4.269272 4.937578 18 C 2.375351 3.445120 3.692831 4.967494 5.885958 19 H 2.656002 3.997981 4.399806 5.727597 6.609227 20 H 2.682325 3.405518 3.250780 4.464289 5.559485 21 H 3.320901 4.281675 4.470340 5.650874 6.559252 22 O 1.426600 2.444118 3.682678 4.782319 5.013216 23 C 2.380270 3.718698 4.825278 6.026473 6.374696 24 H 3.321852 4.482419 5.691005 6.805024 6.979361 25 H 2.634666 3.972849 4.903101 6.134432 6.610163 26 H 2.722889 4.165648 5.177047 6.430844 6.879163 27 H 1.118913 2.147535 2.712311 3.998774 4.727884 6 7 8 9 10 6 C 0.000000 7 C 1.341825 0.000000 8 H 2.102617 1.103064 0.000000 9 H 1.103915 2.107082 2.394283 0.000000 10 O 2.347499 3.597330 4.449860 2.559051 0.000000 11 C 3.603458 4.728811 5.673652 3.931840 1.415557 12 H 3.812720 4.786216 5.745319 4.251154 2.082131 13 H 4.091447 5.095657 6.107816 4.564924 2.085297 14 H 4.366057 5.595195 6.455569 4.453012 2.053738 15 H 3.304929 3.760147 4.862743 4.231078 2.710153 16 H 3.749602 3.301669 4.233740 4.853335 4.521943 17 O 4.528551 3.395884 3.628288 5.402292 6.268006 18 C 5.691739 4.625067 4.955941 6.648002 7.199127 19 H 6.310990 5.140345 5.329181 7.233128 7.958635 20 H 5.610917 4.709511 5.257868 6.651200 6.819865 21 H 6.390504 5.376687 5.673772 7.312838 7.818420 22 O 4.143347 2.804518 2.455804 4.758073 6.339431 23 C 5.547655 4.213129 3.816743 6.149797 7.715463 24 H 6.001749 4.700335 4.068868 6.435986 8.268839 25 H 5.920692 4.636993 4.405598 6.602810 7.955411 26 H 6.116570 4.780756 4.442249 6.761461 8.232795 27 H 4.386836 3.266121 3.597519 5.314668 6.084904 11 12 13 14 15 11 C 0.000000 12 H 1.115857 0.000000 13 H 1.116070 1.849735 0.000000 14 H 1.114921 1.806862 1.807183 0.000000 15 H 2.562996 2.477000 2.286172 3.666586 0.000000 16 H 4.809794 4.578171 4.636063 5.923616 2.375449 17 O 6.908283 6.525649 7.093950 7.941806 4.968181 18 C 7.660787 7.230953 7.692018 8.739518 5.436672 19 H 8.506402 8.165505 8.482313 9.593362 6.236682 20 H 7.131332 6.714906 7.034278 8.232707 4.748563 21 H 8.188326 7.627000 8.287324 9.240420 6.051275 22 O 7.348478 7.275259 7.553839 8.302306 5.737025 23 C 8.687758 8.596341 8.823693 9.667846 6.905309 24 H 9.347684 9.315046 9.538824 10.272928 7.749114 25 H 8.874282 8.849007 8.870868 9.887353 6.924440 26 H 9.111314 8.887861 9.282344 10.110437 7.251007 27 H 6.817325 6.741421 6.742848 7.882651 4.684518 16 17 18 19 20 16 H 0.000000 17 O 2.965249 0.000000 18 C 3.173621 1.418765 0.000000 19 H 3.890339 2.091586 1.115331 0.000000 20 H 2.461761 2.088201 1.115708 1.833976 0.000000 21 H 3.941526 2.057015 1.115096 1.811795 1.810663 22 O 4.048158 2.286008 3.314725 3.273529 3.907595 23 C 4.955152 2.871803 3.427409 2.938452 4.181967 24 H 5.942493 3.856534 4.506030 3.997177 5.292727 25 H 4.883638 3.314028 3.532058 2.836953 4.086506 26 H 5.174259 2.622939 2.969682 2.438533 3.921476 27 H 2.583962 2.118537 2.420605 2.411209 2.458987 21 22 23 24 25 21 H 0.000000 22 O 4.130339 0.000000 23 C 4.174411 1.417687 0.000000 24 H 5.176034 2.055640 1.115418 0.000000 25 H 4.415391 2.090413 1.116274 1.811003 0.000000 26 H 3.476762 2.088433 1.115555 1.808470 1.838764 27 H 3.519879 2.076037 2.553431 3.559446 2.305466 26 27 26 H 0.000000 27 H 2.986089 0.000000 Stoichiometry C10H14O3 Framework group C1[X(C10H14O3)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.829111 0.013095 0.232237 2 6 0 -0.318162 -0.143240 0.153751 3 6 0 0.474792 0.882448 0.505180 4 6 0 1.810634 0.789523 0.442877 5 6 0 2.428759 -0.341363 0.046774 6 6 0 1.621555 -1.354552 -0.321140 7 6 0 0.283510 -1.267273 -0.271036 8 1 0 -0.310004 -2.139320 -0.593565 9 1 0 2.077725 -2.293074 -0.681297 10 8 0 3.790906 -0.495571 -0.062642 11 6 0 4.593374 0.670234 -0.089964 12 1 0 4.233141 1.365480 -0.884949 13 1 0 4.606284 1.156261 0.914637 14 1 0 5.635283 0.363591 -0.341844 15 1 0 2.388198 1.680937 0.737457 16 1 0 0.019798 1.828849 0.844987 17 8 0 -2.275478 0.904237 -0.788874 18 6 0 -2.939847 2.049525 -0.279145 19 1 0 -3.833950 1.753095 0.318077 20 1 0 -2.240882 2.661486 0.338717 21 1 0 -3.277863 2.664717 -1.145587 22 8 0 -2.506115 -1.223574 0.014283 23 6 0 -3.882541 -1.184764 0.351600 24 1 0 -4.290891 -2.217195 0.244388 25 1 0 -4.018494 -0.858596 1.410467 26 1 0 -4.436969 -0.514278 -0.346627 27 1 0 -2.083653 0.385497 1.256196 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0522145 0.3774223 0.3313712 Standard basis: 6-31G(d) (6D, 7F) There are 223 symmetry adapted cartesian basis functions of A symmetry. There are 223 symmetry adapted basis functions of A symmetry. 223 basis functions, 420 primitive gaussians, 223 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 804.9387331656 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 223 RedAO= T EigKep= 2.86D-04 NBF= 223 NBsUse= 223 1.00D-06 EigRej= -1.00D+00 NBFU= 223 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -615.095732651 A.U. after 14 cycles NFock= 14 Conv=0.30D-08 -V/T= 2.0084 ********************************************************************** 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) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16973 -19.14882 -19.14818 -10.28573 -10.24313 Alpha occ. eigenvalues -- -10.23594 -10.23237 -10.23106 -10.17773 -10.17415 Alpha occ. eigenvalues -- -10.17372 -10.17089 -10.16814 -1.05949 -1.05546 Alpha occ. eigenvalues -- -0.99917 -0.87504 -0.77660 -0.75257 -0.72235 Alpha occ. eigenvalues -- -0.68870 -0.67289 -0.62470 -0.60833 -0.57804 Alpha occ. eigenvalues -- -0.53487 -0.50670 -0.49813 -0.49390 -0.47078 Alpha occ. eigenvalues -- -0.46521 -0.44330 -0.43597 -0.42597 -0.42451 Alpha occ. eigenvalues -- -0.41805 -0.41268 -0.40481 -0.38344 -0.36409 Alpha occ. eigenvalues -- -0.34645 -0.33022 -0.32510 -0.31040 -0.30760 Alpha occ. eigenvalues -- -0.27658 -0.25467 -0.25114 -0.21970 Alpha virt. eigenvalues -- 0.01415 0.02163 0.07638 0.09124 0.10203 Alpha virt. eigenvalues -- 0.11118 0.12525 0.13754 0.14262 0.14716 Alpha virt. eigenvalues -- 0.15102 0.15439 0.16023 0.16108 0.17625 Alpha virt. eigenvalues -- 0.17756 0.19382 0.20112 0.20718 0.23827 Alpha virt. eigenvalues -- 0.24463 0.26998 0.28182 0.29896 0.34186 Alpha virt. eigenvalues -- 0.36059 0.38488 0.40861 0.48628 0.50199 Alpha virt. eigenvalues -- 0.52097 0.52369 0.53008 0.54204 0.55234 Alpha virt. eigenvalues -- 0.55554 0.56328 0.57362 0.58301 0.58944 Alpha virt. eigenvalues -- 0.59935 0.61650 0.62933 0.63179 0.64078 Alpha virt. eigenvalues -- 0.65920 0.66453 0.67743 0.69271 0.71571 Alpha virt. eigenvalues -- 0.73803 0.74891 0.76518 0.79255 0.80150 Alpha virt. eigenvalues -- 0.81811 0.83149 0.83635 0.84094 0.84476 Alpha virt. eigenvalues -- 0.84946 0.85616 0.86145 0.86925 0.88581 Alpha virt. eigenvalues -- 0.90583 0.91837 0.92272 0.94840 0.96284 Alpha virt. eigenvalues -- 0.97039 0.98794 1.01172 1.02713 1.03176 Alpha virt. eigenvalues -- 1.06419 1.07646 1.08869 1.13040 1.15725 Alpha virt. eigenvalues -- 1.16321 1.20385 1.21499 1.22518 1.24197 Alpha virt. eigenvalues -- 1.25550 1.28598 1.30471 1.34270 1.37663 Alpha virt. eigenvalues -- 1.38205 1.39316 1.43964 1.46452 1.47726 Alpha virt. eigenvalues -- 1.48403 1.49368 1.51197 1.53359 1.54384 Alpha virt. eigenvalues -- 1.58609 1.62710 1.68520 1.70043 1.72027 Alpha virt. eigenvalues -- 1.74420 1.80997 1.84836 1.85229 1.85478 Alpha virt. eigenvalues -- 1.88210 1.91557 1.93530 1.98174 1.99104 Alpha virt. eigenvalues -- 2.00110 2.01655 2.03604 2.04283 2.06957 Alpha virt. eigenvalues -- 2.07452 2.09880 2.10722 2.12457 2.13892 Alpha virt. eigenvalues -- 2.14163 2.16412 2.17775 2.18511 2.18692 Alpha virt. eigenvalues -- 2.22205 2.25340 2.28031 2.28349 2.30128 Alpha virt. eigenvalues -- 2.32333 2.36536 2.37681 2.37849 2.39695 Alpha virt. eigenvalues -- 2.43938 2.52066 2.54620 2.56979 2.58259 Alpha virt. eigenvalues -- 2.65630 2.67207 2.70135 2.71104 2.76635 Alpha virt. eigenvalues -- 2.78271 2.80398 2.84294 2.89855 2.91045 Alpha virt. eigenvalues -- 2.98930 3.01903 3.03222 3.07182 3.25605 Alpha virt. eigenvalues -- 3.57735 3.91733 4.06138 4.07802 4.13577 Alpha virt. eigenvalues -- 4.17518 4.22482 4.25143 4.26532 4.35054 Alpha virt. eigenvalues -- 4.35287 4.44056 4.57371 4.84402 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.788582 0.332203 -0.055210 0.007288 0.000659 0.007517 2 C 0.332203 4.725096 0.527956 -0.006479 -0.041893 -0.019281 3 C -0.055210 0.527956 5.003408 0.484490 0.002200 -0.062378 4 C 0.007288 -0.006479 0.484490 5.137388 0.458574 -0.065521 5 C 0.000659 -0.041893 0.002200 0.458574 4.483026 0.553518 6 C 0.007517 -0.019281 -0.062378 -0.065521 0.553518 5.013491 7 C -0.050265 0.556285 -0.047933 -0.066473 -0.012207 0.503380 8 H -0.013914 -0.038125 0.008249 0.000196 0.005089 -0.048770 9 H -0.000198 0.005058 0.000590 0.010013 -0.041725 0.341117 10 O 0.000001 0.000180 0.005119 -0.068264 0.285546 -0.056151 11 C -0.000000 -0.000016 0.000425 -0.006177 -0.043427 0.003293 12 H 0.000000 0.000007 -0.000444 0.006869 -0.003707 0.000667 13 H -0.000000 -0.000002 -0.000127 0.003120 -0.005823 -0.000215 14 H -0.000000 -0.000000 0.000008 0.000111 0.002836 -0.000065 15 H -0.000224 0.004152 -0.039147 0.345326 -0.048100 0.006010 16 H -0.009533 -0.050139 0.347834 -0.040715 0.003751 0.000871 17 O 0.197955 -0.058017 0.007181 0.000296 -0.000002 -0.000011 18 C -0.021607 0.000978 0.000034 0.000036 0.000001 0.000001 19 H -0.007603 -0.000577 0.000156 0.000002 -0.000000 -0.000000 20 H -0.011231 0.002579 -0.001431 -0.000081 -0.000000 -0.000001 21 H 0.005038 -0.000264 -0.000008 -0.000001 -0.000000 -0.000000 22 O 0.233297 -0.030775 0.003271 -0.000071 -0.000002 0.000489 23 C -0.032191 0.005532 -0.000167 0.000003 0.000000 -0.000004 24 H 0.004336 0.000001 0.000003 -0.000000 0.000000 -0.000001 25 H -0.009780 -0.000600 -0.000010 -0.000000 -0.000000 0.000002 26 H -0.006514 -0.000133 -0.000002 -0.000000 -0.000000 0.000001 27 H 0.347445 -0.058069 -0.009384 -0.000074 -0.000031 -0.000081 7 8 9 10 11 12 1 C -0.050265 -0.013914 -0.000198 0.000001 -0.000000 0.000000 2 C 0.556285 -0.038125 0.005058 0.000180 -0.000016 0.000007 3 C -0.047933 0.008249 0.000590 0.005119 0.000425 -0.000444 4 C -0.066473 0.000196 0.010013 -0.068264 -0.006177 0.006869 5 C -0.012207 0.005089 -0.041725 0.285546 -0.043427 -0.003707 6 C 0.503380 -0.048770 0.341117 -0.056151 0.003293 0.000667 7 C 4.963281 0.355083 -0.044871 0.003753 -0.000099 -0.000058 8 H 0.355083 0.578798 -0.008594 -0.000060 0.000003 0.000000 9 H -0.044871 -0.008594 0.611399 -0.000996 -0.000211 0.000055 10 O 0.003753 -0.000060 -0.000996 8.217377 0.250488 -0.038181 11 C -0.000099 0.000003 -0.000211 0.250488 4.895695 0.358991 12 H -0.000058 0.000000 0.000055 -0.038181 0.358991 0.599193 13 H 0.000012 -0.000000 0.000026 -0.037857 0.363121 -0.043428 14 H 0.000004 -0.000000 -0.000037 -0.031773 0.380750 -0.030896 15 H 0.001433 0.000022 -0.000243 -0.009046 0.005914 0.001755 16 H 0.007516 -0.000234 0.000026 -0.000061 -0.000011 -0.000001 17 O -0.001520 0.000272 0.000001 -0.000000 0.000000 0.000000 18 C -0.000120 -0.000016 -0.000000 0.000000 0.000000 -0.000000 19 H -0.000001 -0.000000 0.000000 -0.000000 0.000000 0.000000 20 H 0.000055 -0.000000 -0.000000 0.000000 0.000000 -0.000000 21 H 0.000009 0.000001 0.000000 -0.000000 -0.000000 0.000000 22 O -0.001299 0.012890 0.000001 -0.000000 0.000000 0.000000 23 C -0.000118 -0.000441 -0.000000 0.000000 -0.000000 0.000000 24 H -0.000045 -0.000003 0.000000 -0.000000 0.000000 -0.000000 25 H 0.000115 0.000038 0.000000 -0.000000 -0.000000 -0.000000 26 H 0.000038 0.000024 -0.000000 0.000000 0.000000 -0.000000 27 H 0.007329 0.000484 0.000004 -0.000000 0.000000 -0.000000 13 14 15 16 17 18 1 C -0.000000 -0.000000 -0.000224 -0.009533 0.197955 -0.021607 2 C -0.000002 -0.000000 0.004152 -0.050139 -0.058017 0.000978 3 C -0.000127 0.000008 -0.039147 0.347834 0.007181 0.000034 4 C 0.003120 0.000111 0.345326 -0.040715 0.000296 0.000036 5 C -0.005823 0.002836 -0.048100 0.003751 -0.000002 0.000001 6 C -0.000215 -0.000065 0.006010 0.000871 -0.000011 0.000001 7 C 0.000012 0.000004 0.001433 0.007516 -0.001520 -0.000120 8 H -0.000000 -0.000000 0.000022 -0.000234 0.000272 -0.000016 9 H 0.000026 -0.000037 -0.000243 0.000026 0.000001 -0.000000 10 O -0.037857 -0.031773 -0.009046 -0.000061 -0.000000 0.000000 11 C 0.363121 0.380750 0.005914 -0.000011 0.000000 0.000000 12 H -0.043428 -0.030896 0.001755 -0.000001 0.000000 -0.000000 13 H 0.608798 -0.035708 0.002374 0.000005 -0.000000 0.000000 14 H -0.035708 0.550151 -0.000134 -0.000000 0.000000 -0.000000 15 H 0.002374 -0.000134 0.615839 -0.008338 0.000001 -0.000001 16 H 0.000005 -0.000000 -0.008338 0.623772 0.000887 0.000207 17 O -0.000000 0.000000 0.000001 0.000887 8.289148 0.234567 18 C 0.000000 -0.000000 -0.000001 0.000207 0.234567 4.896580 19 H -0.000000 0.000000 0.000000 0.000021 -0.041685 0.357939 20 H 0.000000 -0.000000 -0.000005 0.002366 -0.039121 0.362981 21 H -0.000000 -0.000000 0.000000 0.000064 -0.031326 0.378141 22 O 0.000000 0.000000 0.000000 0.000084 -0.065774 0.002334 23 C 0.000000 -0.000000 -0.000000 -0.000017 0.000819 -0.001632 24 H 0.000000 -0.000000 0.000000 0.000000 -0.000104 0.000066 25 H -0.000000 0.000000 -0.000000 0.000001 -0.001533 -0.000029 26 H 0.000000 -0.000000 0.000000 -0.000000 0.012329 -0.001687 27 H 0.000000 -0.000000 0.000002 0.003590 -0.050966 -0.006248 19 20 21 22 23 24 1 C -0.007603 -0.011231 0.005038 0.233297 -0.032191 0.004336 2 C -0.000577 0.002579 -0.000264 -0.030775 0.005532 0.000001 3 C 0.000156 -0.001431 -0.000008 0.003271 -0.000167 0.000003 4 C 0.000002 -0.000081 -0.000001 -0.000071 0.000003 -0.000000 5 C -0.000000 -0.000000 -0.000000 -0.000002 0.000000 0.000000 6 C -0.000000 -0.000001 -0.000000 0.000489 -0.000004 -0.000001 7 C -0.000001 0.000055 0.000009 -0.001299 -0.000118 -0.000045 8 H -0.000000 -0.000000 0.000001 0.012890 -0.000441 -0.000003 9 H 0.000000 -0.000000 0.000000 0.000001 -0.000000 0.000000 10 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 11 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 12 H 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 13 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 14 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 15 H 0.000000 -0.000005 0.000000 0.000000 -0.000000 0.000000 16 H 0.000021 0.002366 0.000064 0.000084 -0.000017 0.000000 17 O -0.041685 -0.039121 -0.031326 -0.065774 0.000819 -0.000104 18 C 0.357939 0.362981 0.378141 0.002334 -0.001632 0.000066 19 H 0.632910 -0.048388 -0.032501 0.001453 0.000773 0.000005 20 H -0.048388 0.627163 -0.033406 -0.000402 0.000180 -0.000002 21 H -0.032501 -0.033406 0.555210 -0.000160 -0.000038 -0.000004 22 O 0.001453 -0.000402 -0.000160 8.236236 0.243159 -0.031538 23 C 0.000773 0.000180 -0.000038 0.243159 4.894483 0.381331 24 H 0.000005 -0.000002 -0.000004 -0.031538 0.381331 0.555023 25 H 0.001259 -0.000030 0.000010 -0.038316 0.353999 -0.031941 26 H -0.001878 0.000292 0.000314 -0.041219 0.363208 -0.035086 27 H 0.006802 0.003464 0.000114 -0.048873 -0.012156 -0.000048 25 26 27 1 C -0.009780 -0.006514 0.347445 2 C -0.000600 -0.000133 -0.058069 3 C -0.000010 -0.000002 -0.009384 4 C -0.000000 -0.000000 -0.000074 5 C -0.000000 -0.000000 -0.000031 6 C 0.000002 0.000001 -0.000081 7 C 0.000115 0.000038 0.007329 8 H 0.000038 0.000024 0.000484 9 H 0.000000 -0.000000 0.000004 10 O -0.000000 0.000000 -0.000000 11 C -0.000000 0.000000 0.000000 12 H -0.000000 -0.000000 -0.000000 13 H -0.000000 0.000000 0.000000 14 H 0.000000 -0.000000 -0.000000 15 H -0.000000 0.000000 0.000002 16 H 0.000001 -0.000000 0.003590 17 O -0.001533 0.012329 -0.050966 18 C -0.000029 -0.001687 -0.006248 19 H 0.001259 -0.001878 0.006802 20 H -0.000030 0.000292 0.003464 21 H 0.000010 0.000314 0.000114 22 O -0.038316 -0.041219 -0.048873 23 C 0.353999 0.363208 -0.012156 24 H -0.031941 -0.035086 -0.000048 25 H 0.630584 -0.045587 0.016409 26 H -0.045587 0.609416 -0.001468 27 H 0.016409 -0.001468 0.694037 Mulliken charges: 1 1 C 0.293949 2 C 0.144343 3 C -0.174680 4 C -0.199855 5 C 0.401718 6 C -0.177876 7 C -0.173283 8 H 0.149008 9 H 0.128587 10 O -0.520074 11 C -0.208737 12 H 0.149179 13 H 0.145704 14 H 0.164754 15 H 0.122410 16 H 0.118056 17 O -0.453396 18 C -0.202524 19 H 0.131312 20 H 0.135018 21 H 0.158807 22 O -0.474786 23 C -0.196722 24 H 0.158007 25 H 0.125412 26 H 0.147951 27 H 0.107718 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.401667 2 C 0.144343 3 C -0.056624 4 C -0.077445 5 C 0.401718 6 C -0.049289 7 C -0.024275 10 O -0.520074 11 C 0.250900 17 O -0.453396 18 C 0.222613 22 O -0.474786 23 C 0.234647 Electronic spatial extent (au): = 3330.4173 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4696 Y= 2.3132 Z= 1.4270 Tot= 2.7582 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.4919 YY= -72.8869 ZZ= -79.3830 XY= 3.3007 XZ= -3.7992 YZ= 1.6451 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.0954 YY= -1.2997 ZZ= -7.7957 XY= 3.3007 XZ= -3.7992 YZ= 1.6451 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.5006 YYY= 1.5238 ZZZ= -2.7901 XYY= -8.9920 XXY= 25.2951 XXZ= 4.2333 XZZ= -1.1504 YZZ= 0.2201 YYZ= -3.8564 XYZ= 3.2791 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3045.3496 YYYY= -647.1223 ZZZZ= -166.8527 XXXY= 119.3652 XXXZ= -23.0718 YYYX= -15.6852 YYYZ= 1.3080 ZZZX= 3.0161 ZZZY= -5.1204 XXYY= -650.7569 XXZZ= -609.3624 YYZZ= -138.5363 XXYZ= -9.5036 YYXZ= 6.8476 ZZXY= 0.3542 N-N= 8.049387331656D+02 E-N=-3.043872664424D+03 KE= 6.099812435670D+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 -0.015187756 -0.000136870 -0.009651023 2 6 -0.009684310 0.000408761 -0.060870522 3 6 0.054575612 0.000525944 -0.038108828 4 6 0.071056644 0.000497930 0.036932899 5 6 0.007440423 -0.006674957 0.044414663 6 6 -0.067925024 0.001384980 0.042884204 7 6 -0.061563845 -0.000039290 -0.027282484 8 1 0.011315515 0.000837555 0.002214879 9 1 0.009266955 0.000057451 -0.003102143 10 8 -0.008578627 0.000895562 -0.000699067 11 6 0.006664962 -0.001286327 0.005355438 12 1 0.001545000 0.011666425 0.003793252 13 1 -0.003946005 -0.011714549 0.000991875 14 1 -0.000402950 0.003117722 -0.014179545 15 1 -0.009667268 0.000383313 -0.001652156 16 1 -0.007141748 0.000372578 0.005740661 17 8 0.011431204 0.006011729 -0.000696547 18 6 0.006265446 -0.005131405 -0.003732197 19 1 0.006190301 -0.004935689 0.007609180 20 1 -0.005218699 -0.002709693 -0.009701711 21 1 -0.004218014 0.011794634 0.005086440 22 8 0.007607970 0.008393219 0.013987250 23 6 -0.003915703 -0.002046793 -0.005903422 24 1 0.012360014 -0.003097463 0.005889871 25 1 -0.004375763 -0.008727051 -0.000938355 26 1 -0.001746777 0.011124682 0.003487389 27 1 -0.002147559 -0.010972399 -0.001870000 ------------------------------------------------------------------- Cartesian Forces: Max 0.071056644 RMS 0.019475835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060819492 RMS 0.014395692 Search for a local minimum. Step number 1 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00488 0.01336 0.01340 0.01444 0.01458 Eigenvalues --- 0.01486 0.01854 0.02020 0.02647 0.02795 Eigenvalues --- 0.02819 0.02827 0.02839 0.02844 0.02850 Eigenvalues --- 0.02859 0.06906 0.07252 0.09483 0.10153 Eigenvalues --- 0.10164 0.10190 0.10546 0.10568 0.10621 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.19555 0.20231 Eigenvalues --- 0.21997 0.22947 0.23994 0.24956 0.24997 Eigenvalues --- 0.25000 0.25000 0.25000 0.30266 0.31674 Eigenvalues --- 0.31945 0.31966 0.31988 0.32003 0.32019 Eigenvalues --- 0.32033 0.32042 0.32066 0.32085 0.33253 Eigenvalues --- 0.33276 0.33346 0.33434 0.41438 0.41482 Eigenvalues --- 0.42647 0.42811 0.43136 0.49661 0.49989 Eigenvalues --- 0.50274 0.55753 0.56065 0.56537 0.56962 RFO step: Lambda=-4.78047212D-02 EMin= 4.87599005D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.945 Iteration 1 RMS(Cart)= 0.07441762 RMS(Int)= 0.00156142 Iteration 2 RMS(Cart)= 0.00251709 RMS(Int)= 0.00019467 Iteration 3 RMS(Cart)= 0.00000258 RMS(Int)= 0.00019466 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019466 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87435 -0.00357 0.00000 -0.00961 -0.00961 2.86474 R2 2.69645 0.00055 0.00000 0.00111 0.00111 2.69757 R3 2.69588 -0.01451 0.00000 -0.02962 -0.02962 2.66626 R4 2.11444 -0.00890 0.00000 -0.02305 -0.02305 2.09139 R5 2.53837 0.06082 0.00000 0.09408 0.09403 2.63240 R6 2.53949 0.06061 0.00000 0.09369 0.09362 2.63311 R7 2.53321 0.05907 0.00000 0.09044 0.09046 2.62367 R8 2.08570 -0.00908 0.00000 -0.02253 -0.02253 2.06317 R9 2.54790 0.05789 0.00000 0.09086 0.09092 2.63882 R10 2.08297 -0.00946 0.00000 -0.02339 -0.02339 2.05958 R11 2.54482 0.05699 0.00000 0.08865 0.08870 2.63351 R12 2.59877 -0.00471 0.00000 -0.00813 -0.00813 2.59064 R13 2.53568 0.05576 0.00000 0.08528 0.08526 2.62094 R14 2.08610 -0.00954 0.00000 -0.02370 -0.02370 2.06240 R15 2.08449 -0.01116 0.00000 -0.02764 -0.02764 2.05685 R16 2.67502 0.00076 0.00000 0.00150 0.00150 2.67651 R17 2.10866 -0.01115 0.00000 -0.02866 -0.02866 2.08001 R18 2.10907 -0.01110 0.00000 -0.02854 -0.02854 2.08052 R19 2.10689 -0.01397 0.00000 -0.03581 -0.03581 2.07109 R20 2.68108 0.00284 0.00000 0.00565 0.00565 2.68673 R21 2.10767 -0.00995 0.00000 -0.02552 -0.02552 2.08215 R22 2.10838 -0.01017 0.00000 -0.02611 -0.02611 2.08228 R23 2.10723 -0.01343 0.00000 -0.03443 -0.03443 2.07280 R24 2.67904 -0.00305 0.00000 -0.00606 -0.00606 2.67298 R25 2.10784 -0.01384 0.00000 -0.03552 -0.03552 2.07232 R26 2.10945 -0.00926 0.00000 -0.02381 -0.02381 2.08565 R27 2.10809 -0.01122 0.00000 -0.02881 -0.02881 2.07928 A1 1.91560 0.00111 0.00000 0.00531 0.00594 1.92154 A2 1.95458 -0.01806 0.00000 -0.06430 -0.06410 1.89047 A3 1.88327 0.00765 0.00000 0.02889 0.02889 1.91216 A4 1.85834 0.01568 0.00000 0.06499 0.06531 1.92366 A5 1.95612 -0.00908 0.00000 -0.04611 -0.04624 1.90988 A6 1.89692 0.00203 0.00000 0.00858 0.00903 1.90595 A7 2.08797 -0.00095 0.00000 -0.00388 -0.00383 2.08414 A8 2.14962 -0.00424 0.00000 -0.01433 -0.01427 2.13534 A9 2.04551 0.00520 0.00000 0.01824 0.01813 2.06365 A10 2.12137 -0.00203 0.00000 -0.00474 -0.00476 2.11660 A11 2.08512 0.00233 0.00000 0.00837 0.00838 2.09350 A12 2.07665 -0.00030 0.00000 -0.00360 -0.00359 2.07306 A13 2.12780 -0.00864 0.00000 -0.02884 -0.02875 2.09906 A14 2.04168 0.00703 0.00000 0.02671 0.02667 2.06835 A15 2.11368 0.00162 0.00000 0.00212 0.00208 2.11576 A16 2.02252 0.01441 0.00000 0.04650 0.04647 2.06899 A17 2.17916 -0.00195 0.00000 -0.00597 -0.00619 2.17297 A18 2.08015 -0.01233 0.00000 -0.03894 -0.03917 2.04099 A19 2.13955 -0.00838 0.00000 -0.02959 -0.02955 2.11000 A20 2.07269 0.00199 0.00000 0.00479 0.00477 2.07746 A21 2.07094 0.00639 0.00000 0.02480 0.02478 2.09572 A22 2.10909 -0.00052 0.00000 -0.00112 -0.00119 2.10790 A23 2.10922 -0.00284 0.00000 -0.01351 -0.01347 2.09574 A24 2.06486 0.00335 0.00000 0.01462 0.01466 2.07952 A25 2.06087 -0.00151 0.00000 -0.00480 -0.00480 2.05607 A26 1.92183 0.00518 0.00000 0.02357 0.02355 1.94538 A27 1.92605 0.00641 0.00000 0.02873 0.02871 1.95477 A28 1.88349 -0.00720 0.00000 -0.03239 -0.03222 1.85127 A29 1.95378 -0.00680 0.00000 -0.03154 -0.03171 1.92207 A30 1.88820 0.00170 0.00000 0.00854 0.00870 1.89690 A31 1.88843 0.00044 0.00000 0.00190 0.00209 1.89051 A32 1.97526 0.01323 0.00000 0.04196 0.04196 2.01722 A33 1.93181 0.00551 0.00000 0.02537 0.02523 1.95704 A34 1.92663 0.00656 0.00000 0.03009 0.02996 1.95659 A35 1.88403 -0.00437 0.00000 -0.02048 -0.02039 1.86364 A36 1.92992 -0.00570 0.00000 -0.02479 -0.02510 1.90482 A37 1.89620 -0.00081 0.00000 -0.00424 -0.00416 1.89204 A38 1.89399 -0.00141 0.00000 -0.00706 -0.00697 1.88702 A39 1.98304 0.00124 0.00000 0.00392 0.00392 1.98696 A40 1.88308 -0.00440 0.00000 -0.01986 -0.01979 1.86329 A41 1.93044 0.00338 0.00000 0.01511 0.01510 1.94554 A42 1.92843 0.00415 0.00000 0.01896 0.01895 1.94738 A43 1.89340 0.00043 0.00000 0.00177 0.00182 1.89523 A44 1.89042 0.00061 0.00000 0.00328 0.00335 1.89377 A45 1.93645 -0.00431 0.00000 -0.01987 -0.01994 1.91651 D1 1.23170 -0.00466 0.00000 -0.02341 -0.02343 1.20827 D2 -1.89548 -0.00491 0.00000 -0.02627 -0.02623 -1.92171 D3 -2.99140 0.00435 0.00000 0.02096 0.02100 -2.97040 D4 0.16461 0.00410 0.00000 0.01810 0.01820 0.18280 D5 -0.90445 0.00096 0.00000 0.01164 0.01154 -0.89292 D6 2.25155 0.00071 0.00000 0.00878 0.00874 2.26029 D7 -2.09580 -0.00461 0.00000 -0.00301 -0.00281 -2.09861 D8 2.06845 0.00707 0.00000 0.03230 0.03169 2.10014 D9 -0.00354 -0.00011 0.00000 0.00707 0.00748 0.00394 D10 2.92390 0.00078 0.00000 0.01534 0.01602 2.93992 D11 -1.26540 0.00175 0.00000 0.02628 0.02534 -1.24006 D12 0.84499 0.00103 0.00000 0.01328 0.01353 0.85852 D13 -3.13420 0.00027 0.00000 0.00252 0.00243 -3.13176 D14 -0.00253 0.00057 0.00000 0.00637 0.00633 0.00380 D15 -0.00617 0.00043 0.00000 0.00496 0.00486 -0.00131 D16 3.12550 0.00073 0.00000 0.00880 0.00876 3.13425 D17 -3.14124 -0.00047 0.00000 -0.00607 -0.00614 3.13581 D18 0.00731 -0.00052 0.00000 -0.00600 -0.00597 0.00134 D19 0.01444 -0.00067 0.00000 -0.00870 -0.00874 0.00570 D20 -3.12019 -0.00072 0.00000 -0.00863 -0.00858 -3.12877 D21 -0.01946 0.00067 0.00000 0.00764 0.00757 -0.01189 D22 3.12889 0.00061 0.00000 0.00734 0.00736 3.13626 D23 3.13201 0.00036 0.00000 0.00375 0.00365 3.13567 D24 -0.00282 0.00030 0.00000 0.00345 0.00345 0.00063 D25 0.03484 -0.00104 0.00000 -0.01434 -0.01452 0.02032 D26 3.11992 0.00121 0.00000 0.01764 0.01804 3.13796 D27 -3.11379 -0.00095 0.00000 -0.01394 -0.01421 -3.12801 D28 -0.02870 0.00130 0.00000 0.01804 0.01834 -0.01037 D29 -0.02658 0.00073 0.00000 0.01038 0.01052 -0.01606 D30 3.11152 0.00090 0.00000 0.01243 0.01252 3.12404 D31 -3.11507 -0.00168 0.00000 -0.02060 -0.02044 -3.13551 D32 0.02303 -0.00151 0.00000 -0.01855 -0.01844 0.00459 D33 -0.28779 0.00056 0.00000 0.01170 0.01215 -0.27564 D34 2.79557 0.00369 0.00000 0.04724 0.04678 2.84235 D35 0.00240 -0.00003 0.00000 0.00057 0.00070 0.00310 D36 3.13721 -0.00000 0.00000 0.00040 0.00043 3.13764 D37 -3.13570 -0.00019 0.00000 -0.00143 -0.00129 -3.13699 D38 -0.00089 -0.00017 0.00000 -0.00161 -0.00156 -0.00245 D39 -0.93074 0.00057 0.00000 0.00462 0.00437 -0.92638 D40 1.23483 -0.00004 0.00000 0.00081 0.00109 1.23592 D41 -2.98823 -0.00016 0.00000 0.00011 0.00009 -2.98814 D42 -1.03726 -0.00011 0.00000 0.00280 0.00250 -1.03476 D43 1.10528 0.00094 0.00000 0.00942 0.00973 1.11501 D44 -3.11041 0.00036 0.00000 0.00577 0.00576 -3.10465 D45 -3.04316 0.00024 0.00000 0.00172 0.00171 -3.04145 D46 -0.97476 0.00005 0.00000 0.00052 0.00041 -0.97435 D47 1.17639 -0.00022 0.00000 -0.00114 -0.00102 1.17537 Item Value Threshold Converged? Maximum Force 0.060819 0.000450 NO RMS Force 0.014396 0.000300 NO Maximum Displacement 0.282725 0.001800 NO RMS Displacement 0.074020 0.001200 NO Predicted change in Energy=-2.619958D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029308 -0.005223 -0.039757 2 6 0 0.025597 -0.008432 1.476190 3 6 0 1.237375 -0.012514 2.163248 4 6 0 1.279045 -0.027212 3.550932 5 6 0 0.094713 -0.023949 4.290719 6 6 0 -1.118635 -0.030592 3.605261 7 6 0 -1.153346 -0.021126 2.218784 8 1 0 -2.116837 -0.030430 1.712528 9 1 0 -2.049029 -0.044850 4.175579 10 8 0 0.034517 -0.041628 5.660190 11 6 0 1.206012 -0.405177 6.368342 12 1 0 1.606651 -1.368163 6.016674 13 1 0 1.982565 0.372933 6.308036 14 1 0 0.905833 -0.511712 7.417008 15 1 0 2.251963 -0.034952 4.042072 16 1 0 2.178102 -0.009781 1.609162 17 8 0 0.503216 -1.258655 -0.531739 18 6 0 1.666958 -1.198032 -1.346243 19 1 0 1.515409 -0.572827 -2.240770 20 1 0 2.543169 -0.827140 -0.790489 21 1 0 1.878966 -2.223619 -1.672375 22 8 0 -1.288971 0.226762 -0.485889 23 6 0 -1.383224 0.509876 -1.868540 24 1 0 -2.429620 0.770957 -2.067228 25 1 0 -0.747282 1.366990 -2.149673 26 1 0 -1.119754 -0.366235 -2.479845 27 1 0 0.685990 0.806423 -0.406932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515955 0.000000 3 C 2.512510 1.393008 0.000000 4 C 3.802023 2.424055 1.388388 0.000000 5 C 4.331010 2.815420 2.414941 1.396402 0.000000 6 C 3.821593 2.417168 2.762338 2.398298 1.393596 7 C 2.549496 1.393382 2.391381 2.773299 2.418796 8 H 2.770753 2.155542 3.384406 3.861574 3.396772 9 H 4.700012 3.404718 3.853696 3.386233 2.146934 10 O 5.700066 4.184141 3.698151 2.449087 1.370908 11 C 6.527505 5.048162 4.223504 2.843587 2.386805 12 H 6.405152 4.996458 4.101590 2.825837 2.659284 13 H 6.652269 5.227035 4.228847 2.873443 2.791248 14 H 7.525169 6.026726 5.287827 3.914150 3.266422 15 H 4.647839 3.397228 2.135386 1.089884 2.171560 16 H 2.708556 2.156609 1.091781 2.139878 3.395800 17 O 1.427490 2.413080 3.058564 4.334348 4.994745 18 C 2.410726 3.474959 3.729145 5.050111 5.968733 19 H 2.715719 4.043992 4.448216 5.822145 6.706712 20 H 2.749299 3.485152 3.330657 4.591931 5.697256 21 H 3.317825 4.272645 4.473548 5.697987 6.601561 22 O 1.410925 2.373428 3.668460 4.791152 4.979299 23 C 2.367492 3.666148 4.836914 6.061916 6.356551 24 H 3.280155 4.380793 5.653105 6.779011 6.886771 25 H 2.633971 3.954239 4.944004 6.208599 6.642463 26 H 2.721159 4.134014 5.219147 6.499189 6.887135 27 H 1.106715 2.155517 2.753272 4.087952 4.806979 6 7 8 9 10 6 C 0.000000 7 C 1.386944 0.000000 8 H 2.139823 1.088437 0.000000 9 H 1.091375 2.152175 2.464026 0.000000 10 O 2.356399 3.640703 4.495830 2.558368 0.000000 11 C 3.630278 4.788831 5.732221 3.941236 1.416350 12 H 3.877008 4.884267 5.846329 4.301719 2.087674 13 H 4.133433 5.168288 6.171425 4.579920 2.094386 14 H 4.342737 5.612702 6.473736 4.410899 2.016576 15 H 3.398787 3.862732 4.951081 4.303075 2.745071 16 H 3.854000 3.386785 4.296232 4.945338 4.583317 17 O 4.610131 3.441083 3.661959 5.490549 6.327782 18 C 5.799986 4.695598 5.003647 6.754918 7.286442 19 H 6.434926 5.226303 5.395921 7.358907 8.056077 20 H 5.776324 4.834212 5.349345 6.808972 6.965747 21 H 6.453559 5.402501 5.677507 7.373924 7.869536 22 O 4.102774 2.719393 2.363165 4.730830 6.292690 23 C 5.506778 4.128077 3.695154 6.105931 7.680880 24 H 5.876928 4.541604 3.876417 6.307378 8.151396 25 H 5.933835 4.601648 4.329556 6.610344 7.974295 26 H 6.094356 4.711406 4.322376 6.727668 8.227873 27 H 4.478276 3.310948 3.612239 5.404110 6.160647 11 12 13 14 15 11 C 0.000000 12 H 1.100693 0.000000 13 H 1.100965 1.804887 0.000000 14 H 1.095973 1.784822 1.780945 0.000000 15 H 2.577326 2.468385 2.318089 3.664635 0.000000 16 H 4.873509 4.647355 4.718487 5.966714 2.434161 17 O 6.988095 6.641632 7.185616 7.993911 5.047308 18 C 7.768907 7.365129 7.820200 8.822976 5.543368 19 H 8.616300 8.296159 8.613638 9.677189 6.348695 20 H 7.294855 6.892549 7.221046 8.375164 4.905712 21 H 8.271199 7.741281 8.392841 9.300242 6.130604 22 O 7.321528 7.294637 7.541998 8.235186 5.754054 23 C 8.682608 8.639617 8.843284 9.617943 6.960371 24 H 9.260667 9.285299 9.474747 10.135147 7.738879 25 H 8.916979 8.928117 8.942765 9.888563 7.021298 26 H 9.148832 8.979308 9.348669 10.103062 7.349397 27 H 6.902371 6.843913 6.852723 7.937244 4.791015 16 17 18 19 20 16 H 0.000000 17 O 2.991386 0.000000 18 C 3.226086 1.421755 0.000000 19 H 3.946918 2.101352 1.101829 0.000000 20 H 2.561187 2.101087 1.101893 1.795628 0.000000 21 H 3.969767 2.030984 1.096876 1.783356 1.780181 22 O 4.057806 2.328197 3.392310 3.403453 3.986074 23 C 5.004748 2.910909 3.534594 3.116548 4.285600 24 H 5.946133 3.883114 4.602031 4.171226 5.377044 25 H 4.958045 3.327982 3.612948 2.981771 4.181944 26 H 5.265254 2.688041 3.121331 2.654039 4.059971 27 H 2.637655 2.076904 2.421249 2.439924 2.502950 21 22 23 24 25 21 H 0.000000 22 O 4.177073 0.000000 23 C 4.260559 1.414482 0.000000 24 H 5.261873 2.024317 1.096624 0.000000 25 H 4.474088 2.088473 1.103677 1.786704 0.000000 26 H 3.618592 2.087137 1.100310 1.783033 1.803280 27 H 3.493665 2.059784 2.550664 3.530562 2.325006 26 27 26 H 0.000000 27 H 2.988781 0.000000 Stoichiometry C10H14O3 Framework group C1[X(C10H14O3)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.864368 0.027456 0.233962 2 6 0 -0.357673 -0.120411 0.155705 3 6 0 0.454551 0.953775 0.511918 4 6 0 1.838399 0.864629 0.443813 5 6 0 2.447643 -0.320383 0.026072 6 6 0 1.636685 -1.392678 -0.340858 7 6 0 0.254703 -1.295392 -0.275494 8 1 0 -0.351490 -2.149204 -0.572528 9 1 0 2.104267 -2.317046 -0.684388 10 8 0 3.802478 -0.502531 -0.077047 11 6 0 4.626084 0.649733 -0.074471 12 1 0 4.305003 1.375967 -0.836715 13 1 0 4.660393 1.129947 0.915651 14 1 0 5.635078 0.301997 -0.323805 15 1 0 2.430318 1.734344 0.728548 16 1 0 0.004040 1.890077 0.847125 17 8 0 -2.321411 0.931313 -0.771962 18 6 0 -3.006194 2.083179 -0.296920 19 1 0 -3.902477 1.821421 0.288045 20 1 0 -2.354773 2.731570 0.310871 21 1 0 -3.322923 2.650240 -1.180810 22 8 0 -2.445067 -1.244712 0.046649 23 6 0 -3.825565 -1.293543 0.350949 24 1 0 -4.130837 -2.343498 0.267351 25 1 0 -4.024631 -0.950207 1.380802 26 1 0 -4.418123 -0.699813 -0.361119 27 1 0 -2.147433 0.413457 1.231807 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9482659 0.3749437 0.3265846 Standard basis: 6-31G(d) (6D, 7F) There are 223 symmetry adapted cartesian basis functions of A symmetry. There are 223 symmetry adapted basis functions of A symmetry. 223 basis functions, 420 primitive gaussians, 223 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 797.1510216802 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 223 RedAO= T EigKep= 4.00D-04 NBF= 223 NBsUse= 223 1.00D-06 EigRej= -1.00D+00 NBFU= 223 Initial guess from the checkpoint file: "/scratch/webmo-13362/513789/Gau-15857.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999994 0.001564 -0.000543 -0.003093 Ang= 0.40 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -615.120193482 A.U. after 12 cycles NFock= 12 Conv=0.56D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007391415 0.000130948 0.000327522 2 6 0.000299252 -0.000469551 -0.005025849 3 6 0.003338320 -0.000180889 -0.005134043 4 6 0.011025226 0.000447247 0.006451956 5 6 0.002454572 -0.003475899 0.002958886 6 6 -0.010895470 0.001397645 0.005098764 7 6 -0.007012921 0.000081838 -0.001126840 8 1 0.003589322 0.000535512 0.000127585 9 1 0.003665663 -0.000055520 -0.000689078 10 8 -0.001979756 -0.000526677 -0.003725475 11 6 0.000934991 0.000172947 0.004563513 12 1 0.000592659 0.002575757 -0.000436452 13 1 -0.000382380 -0.002105982 -0.001065156 14 1 0.000006055 0.000645442 -0.002218273 15 1 -0.003567879 0.000230292 -0.000242986 16 1 -0.002303494 0.000133070 0.001423557 17 8 0.003244539 0.003133999 -0.002139297 18 6 -0.001251726 -0.001831972 0.000205660 19 1 0.000937099 0.000115119 0.001380974 20 1 -0.001111524 0.000217500 -0.001204205 21 1 -0.001239807 0.001862835 0.001078964 22 8 0.007712016 0.001254743 0.001947409 23 6 -0.003845112 -0.001471907 -0.002502886 24 1 0.002041445 -0.000423155 0.000663360 25 1 -0.000109906 -0.001842157 0.000011289 26 1 0.000935901 0.002021276 0.000636055 27 1 0.000314330 -0.002572461 -0.001364957 ------------------------------------------------------------------- Cartesian Forces: Max 0.011025226 RMS 0.003067844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006605845 RMS 0.001855935 Search for a local minimum. Step number 2 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.45D-02 DEPred=-2.62D-02 R= 9.34D-01 TightC=F SS= 1.41D+00 RLast= 3.15D-01 DXNew= 5.0454D-01 9.4593D-01 Trust test= 9.34D-01 RLast= 3.15D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00488 0.01337 0.01339 0.01444 0.01458 Eigenvalues --- 0.01486 0.01870 0.02017 0.02652 0.02794 Eigenvalues --- 0.02820 0.02827 0.02839 0.02844 0.02849 Eigenvalues --- 0.02859 0.07017 0.07367 0.09236 0.09897 Eigenvalues --- 0.09956 0.10001 0.10544 0.10597 0.10673 Eigenvalues --- 0.15932 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16155 0.19533 0.20839 Eigenvalues --- 0.22001 0.22856 0.24012 0.24969 0.24998 Eigenvalues --- 0.24999 0.25000 0.25163 0.30279 0.31678 Eigenvalues --- 0.31925 0.31957 0.31975 0.32006 0.32012 Eigenvalues --- 0.32026 0.32053 0.32058 0.32083 0.33071 Eigenvalues --- 0.33268 0.33320 0.33411 0.41096 0.41461 Eigenvalues --- 0.42656 0.42823 0.43132 0.49900 0.50248 Eigenvalues --- 0.50427 0.55780 0.56422 0.56694 0.58686 RFO step: Lambda=-2.00777221D-03 EMin= 4.87604595D-03 Quartic linear search produced a step of 0.13815. Iteration 1 RMS(Cart)= 0.06220541 RMS(Int)= 0.00202856 Iteration 2 RMS(Cart)= 0.00379298 RMS(Int)= 0.00010575 Iteration 3 RMS(Cart)= 0.00000786 RMS(Int)= 0.00010569 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010569 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86474 0.00096 -0.00133 0.00481 0.00348 2.86822 R2 2.69757 -0.00265 0.00015 -0.00736 -0.00721 2.69036 R3 2.66626 -0.00661 -0.00409 -0.01430 -0.01839 2.64787 R4 2.09139 -0.00125 -0.00318 -0.00154 -0.00472 2.08667 R5 2.63240 0.00458 0.01299 -0.00259 0.01034 2.64274 R6 2.63311 0.00561 0.01293 -0.00048 0.01239 2.64551 R7 2.62367 0.00624 0.01250 0.00114 0.01363 2.63730 R8 2.06317 -0.00271 -0.00311 -0.00635 -0.00946 2.05370 R9 2.63882 0.00389 0.01256 -0.00333 0.00929 2.64811 R10 2.05958 -0.00330 -0.00323 -0.00819 -0.01142 2.04816 R11 2.63351 0.00549 0.01225 0.00011 0.01242 2.64594 R12 2.59064 -0.00285 -0.00112 -0.00545 -0.00657 2.58407 R13 2.62094 0.00451 0.01178 -0.00169 0.01009 2.63104 R14 2.06240 -0.00348 -0.00327 -0.00885 -0.01213 2.05027 R15 2.05685 -0.00324 -0.00382 -0.00750 -0.01132 2.04553 R16 2.67651 0.00104 0.00021 0.00255 0.00276 2.67927 R17 2.08001 -0.00190 -0.00396 -0.00309 -0.00704 2.07296 R18 2.08052 -0.00170 -0.00394 -0.00240 -0.00635 2.07418 R19 2.07109 -0.00219 -0.00495 -0.00318 -0.00813 2.06296 R20 2.68673 -0.00300 0.00078 -0.00868 -0.00790 2.67883 R21 2.08215 -0.00118 -0.00353 -0.00096 -0.00448 2.07767 R22 2.08228 -0.00142 -0.00361 -0.00171 -0.00532 2.07696 R23 2.07280 -0.00230 -0.00476 -0.00377 -0.00852 2.06427 R24 2.67298 0.00089 -0.00084 0.00310 0.00227 2.67525 R25 2.07232 -0.00217 -0.00491 -0.00317 -0.00807 2.06425 R26 2.08565 -0.00150 -0.00329 -0.00229 -0.00558 2.08007 R27 2.07928 -0.00174 -0.00398 -0.00250 -0.00648 2.07280 A1 1.92154 0.00071 0.00082 0.00436 0.00530 1.92684 A2 1.89047 0.00071 -0.00886 0.01841 0.00949 1.89996 A3 1.91216 0.00158 0.00399 0.01550 0.01944 1.93160 A4 1.92366 -0.00058 0.00902 -0.01220 -0.00322 1.92044 A5 1.90988 -0.00236 -0.00639 -0.02593 -0.03236 1.87753 A6 1.90595 -0.00002 0.00125 0.00049 0.00149 1.90744 A7 2.08414 -0.00039 -0.00053 -0.00133 -0.00181 2.08233 A8 2.13534 0.00011 -0.00197 0.00224 0.00031 2.13565 A9 2.06365 0.00028 0.00251 -0.00092 0.00149 2.06514 A10 2.11660 0.00087 -0.00066 0.00550 0.00479 2.12140 A11 2.09350 -0.00038 0.00116 -0.00308 -0.00192 2.09158 A12 2.07306 -0.00050 -0.00050 -0.00238 -0.00286 2.07020 A13 2.09906 -0.00277 -0.00397 -0.00989 -0.01378 2.08528 A14 2.06835 0.00282 0.00368 0.01339 0.01703 2.08538 A15 2.11576 -0.00004 0.00029 -0.00349 -0.00325 2.11251 A16 2.06899 0.00338 0.00642 0.01022 0.01635 2.08535 A17 2.17297 -0.00047 -0.00085 -0.00126 -0.00262 2.17035 A18 2.04099 -0.00288 -0.00541 -0.00798 -0.01389 2.02710 A19 2.11000 -0.00191 -0.00408 -0.00566 -0.00965 2.10035 A20 2.07746 -0.00041 0.00066 -0.00549 -0.00488 2.07258 A21 2.09572 0.00233 0.00342 0.01116 0.01453 2.11025 A22 2.10790 0.00016 -0.00016 0.00113 0.00093 2.10883 A23 2.09574 -0.00169 -0.00186 -0.01000 -0.01184 2.08390 A24 2.07952 0.00152 0.00203 0.00888 0.01092 2.09044 A25 2.05607 0.00062 -0.00066 0.00340 0.00274 2.05881 A26 1.94538 0.00019 0.00325 -0.00309 0.00013 1.94551 A27 1.95477 0.00007 0.00397 -0.00508 -0.00114 1.95362 A28 1.85127 -0.00037 -0.00445 0.00458 0.00014 1.85141 A29 1.92207 -0.00184 -0.00438 -0.01405 -0.01849 1.90358 A30 1.89690 0.00125 0.00120 0.01130 0.01251 1.90941 A31 1.89051 0.00085 0.00029 0.00813 0.00843 1.89895 A32 2.01722 0.00023 0.00580 -0.00430 0.00149 2.01872 A33 1.95704 0.00063 0.00349 0.00073 0.00420 1.96124 A34 1.95659 0.00039 0.00414 -0.00180 0.00233 1.95891 A35 1.86364 -0.00122 -0.00282 -0.00485 -0.00764 1.85599 A36 1.90482 -0.00114 -0.00347 -0.00652 -0.01003 1.89480 A37 1.89204 0.00070 -0.00058 0.00668 0.00612 1.89816 A38 1.88702 0.00068 -0.00096 0.00649 0.00554 1.89257 A39 1.98696 0.00123 0.00054 0.00507 0.00561 1.99257 A40 1.86329 0.00010 -0.00273 0.00558 0.00284 1.86613 A41 1.94554 -0.00018 0.00209 -0.00483 -0.00276 1.94278 A42 1.94738 0.00036 0.00262 -0.00081 0.00178 1.94916 A43 1.89523 0.00048 0.00025 0.00468 0.00493 1.90016 A44 1.89377 0.00076 0.00046 0.00797 0.00842 1.90219 A45 1.91651 -0.00142 -0.00276 -0.01146 -0.01425 1.90226 D1 1.20827 -0.00049 -0.00324 0.00227 -0.00102 1.20725 D2 -1.92171 -0.00047 -0.00362 0.00384 0.00020 -1.92151 D3 -2.97040 -0.00033 0.00290 0.00139 0.00423 -2.96617 D4 0.18280 -0.00031 0.00251 0.00297 0.00545 0.18826 D5 -0.89292 0.00097 0.00159 0.02177 0.02342 -0.86950 D6 2.26029 0.00099 0.00121 0.02334 0.02464 2.28493 D7 -2.09861 -0.00011 -0.00039 -0.00778 -0.00813 -2.10675 D8 2.10014 -0.00107 0.00438 -0.02563 -0.02121 2.07893 D9 0.00394 0.00079 0.00103 -0.00232 -0.00136 0.00258 D10 2.93992 0.00185 0.00221 0.10666 0.10899 3.04891 D11 -1.24006 0.00281 0.00350 0.11612 0.11948 -1.12058 D12 0.85852 -0.00046 0.00187 0.07695 0.07885 0.93736 D13 -3.13176 0.00011 0.00034 0.00387 0.00414 -3.12762 D14 0.00380 0.00033 0.00087 0.01165 0.01249 0.01629 D15 -0.00131 0.00009 0.00067 0.00239 0.00296 0.00166 D16 3.13425 0.00031 0.00121 0.01016 0.01131 -3.13762 D17 3.13581 -0.00036 -0.00085 -0.01284 -0.01376 3.12205 D18 0.00134 -0.00041 -0.00083 -0.01433 -0.01513 -0.01379 D19 0.00570 -0.00034 -0.00121 -0.01129 -0.01253 -0.00683 D20 -3.12877 -0.00038 -0.00118 -0.01277 -0.01390 3.14051 D21 -0.01189 0.00043 0.00105 0.01518 0.01616 0.00427 D22 3.13626 0.00040 0.00102 0.01382 0.01485 -3.13208 D23 3.13567 0.00021 0.00050 0.00749 0.00791 -3.13961 D24 0.00063 0.00018 0.00048 0.00613 0.00660 0.00722 D25 0.02032 -0.00064 -0.00201 -0.02329 -0.02540 -0.00508 D26 3.13796 0.00072 0.00249 0.02693 0.02971 -3.11551 D27 -3.12801 -0.00059 -0.00196 -0.02183 -0.02399 3.13119 D28 -0.01037 0.00077 0.00253 0.02839 0.03112 0.02076 D29 -0.01606 0.00038 0.00145 0.01446 0.01606 0.00000 D30 3.12404 0.00051 0.00173 0.01896 0.02078 -3.13837 D31 -3.13551 -0.00090 -0.00282 -0.03203 -0.03474 3.11294 D32 0.00459 -0.00077 -0.00255 -0.02754 -0.03002 -0.02543 D33 -0.27564 0.00123 0.00168 0.06945 0.07146 -0.20418 D34 2.84235 0.00265 0.00646 0.11916 0.12528 2.96763 D35 0.00310 0.00008 0.00010 0.00276 0.00297 0.00607 D36 3.13764 0.00011 0.00006 0.00415 0.00425 -3.14129 D37 -3.13699 -0.00005 -0.00018 -0.00177 -0.00183 -3.13882 D38 -0.00245 -0.00002 -0.00022 -0.00037 -0.00055 -0.00300 D39 -0.92638 0.00116 0.00060 0.01006 0.01061 -0.91577 D40 1.23592 -0.00106 0.00015 -0.01446 -0.01425 1.22167 D41 -2.98814 -0.00022 0.00001 -0.00460 -0.00460 -2.99273 D42 -1.03476 0.00066 0.00035 0.02216 0.02246 -1.01231 D43 1.11501 -0.00007 0.00134 0.01278 0.01417 1.12918 D44 -3.10465 0.00021 0.00080 0.01665 0.01744 -3.08721 D45 -3.04145 0.00004 0.00024 -0.01022 -0.00997 -3.05143 D46 -0.97435 0.00057 0.00006 -0.00384 -0.00381 -0.97816 D47 1.17537 -0.00114 -0.00014 -0.02284 -0.02296 1.15241 Item Value Threshold Converged? Maximum Force 0.006606 0.000450 NO RMS Force 0.001856 0.000300 NO Maximum Displacement 0.184999 0.001800 NO RMS Displacement 0.061621 0.001200 NO Predicted change in Energy=-1.263919D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032216 0.032188 -0.032596 2 6 0 0.024140 0.000150 1.484839 3 6 0 1.239606 -0.043312 2.175128 4 6 0 1.286345 -0.090650 3.569142 5 6 0 0.090303 -0.100167 4.299271 6 6 0 -1.132692 -0.055847 3.618979 7 6 0 -1.162244 -0.002707 2.228022 8 1 0 -2.112891 0.031558 1.711506 9 1 0 -2.051377 -0.060705 4.196150 10 8 0 0.019988 -0.115629 5.664806 11 6 0 1.210744 -0.376440 6.388867 12 1 0 1.698324 -1.295842 6.042026 13 1 0 1.923362 0.455482 6.319436 14 1 0 0.910435 -0.496382 7.431544 15 1 0 2.247133 -0.114534 4.070162 16 1 0 2.175584 -0.038400 1.622862 17 8 0 0.479676 -1.215168 -0.552917 18 6 0 1.635794 -1.159758 -1.371351 19 1 0 1.502776 -0.498033 -2.239242 20 1 0 2.524531 -0.831664 -0.814146 21 1 0 1.808375 -2.177461 -1.728785 22 8 0 -1.265123 0.304106 -0.486807 23 6 0 -1.364087 0.477151 -1.888384 24 1 0 -2.394171 0.772518 -2.100324 25 1 0 -0.686596 1.269093 -2.242547 26 1 0 -1.140822 -0.451322 -2.428047 27 1 0 0.719366 0.813468 -0.402351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517795 0.000000 3 C 2.517446 1.398480 0.000000 4 C 3.815814 2.438385 1.395600 0.000000 5 C 4.334277 2.816996 2.415805 1.401319 0.000000 6 C 3.833897 2.428158 2.777169 2.419801 1.400171 7 C 2.557019 1.399941 2.402776 2.793192 2.422487 8 H 2.764665 2.149247 3.385231 3.875635 3.401168 9 H 4.715113 3.415067 3.862047 3.396237 2.144525 10 O 5.699332 4.181571 3.697371 2.448692 1.367431 11 C 6.541489 5.059578 4.226985 2.835179 2.387074 12 H 6.437438 5.024981 4.090496 2.781613 2.655666 13 H 6.641079 5.214183 4.229848 2.875443 2.783868 14 H 7.534191 6.032856 5.286164 3.901804 3.262014 15 H 4.664762 3.411560 2.147402 1.083838 2.169012 16 H 2.709160 2.156211 1.086773 2.140439 3.393431 17 O 1.423675 2.415980 3.064795 4.348175 4.993853 18 C 2.405091 3.478597 3.739108 5.066910 5.972205 19 H 2.704250 4.037738 4.445524 5.826673 6.701158 20 H 2.751126 3.497028 3.347878 4.614696 5.710305 21 H 3.303687 4.272338 4.485380 5.717983 6.603362 22 O 1.401191 2.375285 3.671548 4.807966 4.990707 23 C 2.364657 3.678768 4.854093 6.093584 6.382446 24 H 3.272758 4.392969 5.670044 6.814257 6.920188 25 H 2.632586 4.001096 4.994848 6.286264 6.728582 26 H 2.710717 4.107511 5.198282 6.479776 6.848050 27 H 1.104216 2.169404 2.765523 4.112377 4.830703 6 7 8 9 10 6 C 0.000000 7 C 1.392286 0.000000 8 H 2.146365 1.082448 0.000000 9 H 1.084957 2.160428 2.487118 0.000000 10 O 2.348968 3.636194 4.494376 2.539787 0.000000 11 C 3.642355 4.804516 5.752453 3.943238 1.417810 12 H 3.927263 4.939804 5.919523 4.358105 2.086147 13 H 4.110157 5.144956 6.140364 4.535785 2.092258 14 H 4.347883 5.622842 6.491383 4.407938 2.014754 15 H 3.410312 3.876833 4.959275 4.300693 2.739173 16 H 3.863868 3.392431 4.289961 4.948688 4.581470 17 O 4.620441 3.449577 3.661057 5.503876 6.330906 18 C 5.812619 4.703538 4.997587 6.767586 7.294418 19 H 6.438942 5.225335 5.381628 7.364614 8.051016 20 H 5.799119 4.851213 5.350677 6.829084 6.982998 21 H 6.461402 5.404670 5.664954 7.381274 7.881286 22 O 4.123662 2.734047 2.371829 4.762496 6.298414 23 C 5.537931 4.149193 3.703845 6.146805 7.701800 24 H 5.915061 4.566530 3.893352 6.360610 8.180110 25 H 6.025940 4.672227 4.381819 6.714746 8.058718 26 H 6.059950 4.677681 4.279485 6.697887 8.182569 27 H 4.511865 3.335485 3.619593 5.439431 6.177600 11 12 13 14 15 11 C 0.000000 12 H 1.096965 0.000000 13 H 1.097606 1.787382 0.000000 14 H 1.091672 1.786243 1.780126 0.000000 15 H 2.553251 2.363245 2.342857 3.637507 0.000000 16 H 4.874422 4.619301 4.729201 5.962477 2.449529 17 O 7.030383 6.707077 7.218348 8.028314 5.070321 18 C 7.811225 7.414889 7.863835 8.857605 5.574611 19 H 8.633905 8.321907 8.621894 9.688909 6.364724 20 H 7.335984 6.921356 7.273661 8.408872 4.944461 21 H 8.336493 7.821437 8.468736 9.356493 6.170573 22 O 7.339478 7.346258 7.517599 8.250703 5.768636 23 C 8.710410 8.684080 8.841725 9.642731 6.992515 24 H 9.294185 9.344757 9.467522 10.167941 7.771966 25 H 8.989381 8.994491 8.987847 9.962702 7.097286 26 H 9.125428 8.973076 9.312894 10.070810 7.336102 27 H 6.912160 6.851097 6.838142 7.944942 4.816495 16 17 18 19 20 16 H 0.000000 17 O 2.999150 0.000000 18 C 3.242550 1.417574 0.000000 19 H 3.947123 2.098739 1.099457 0.000000 20 H 2.586512 2.096842 1.099079 1.784990 0.000000 21 H 3.992990 2.018444 1.092366 1.781694 1.777811 22 O 4.050491 2.314495 3.367586 3.372791 3.969711 23 C 5.012375 2.836701 3.456310 3.048440 4.241265 24 H 5.949988 3.821565 4.528323 4.101194 5.331161 25 H 4.984275 3.222823 3.471569 2.813556 4.094489 26 H 5.251563 2.593373 3.054191 2.650743 4.022952 27 H 2.635855 2.048288 2.381684 2.389128 2.476823 21 22 23 24 25 21 H 0.000000 22 O 4.140903 0.000000 23 C 4.139680 1.415682 0.000000 24 H 5.147991 2.024252 1.092353 0.000000 25 H 4.285740 2.085309 1.100726 1.783991 0.000000 26 H 3.488020 2.086753 1.096880 1.782154 1.789011 27 H 3.448337 2.050556 2.581120 3.546675 2.360221 26 27 26 H 0.000000 27 H 3.027118 0.000000 Stoichiometry C10H14O3 Framework group C1[X(C10H14O3)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.859455 0.023470 0.258655 2 6 0 -0.351630 -0.121942 0.163691 3 6 0 0.462733 0.969848 0.480794 4 6 0 1.853500 0.893030 0.393814 5 6 0 2.453236 -0.302081 -0.025376 6 6 0 1.648026 -1.402216 -0.344468 7 6 0 0.262156 -1.311363 -0.246653 8 1 0 -0.351531 -2.167648 -0.495364 9 1 0 2.124968 -2.322569 -0.664797 10 8 0 3.803569 -0.496626 -0.118219 11 6 0 4.647277 0.638250 -0.016231 12 1 0 4.346945 1.426175 -0.717878 13 1 0 4.659681 1.049816 1.001216 14 1 0 5.651509 0.291996 -0.267971 15 1 0 2.452926 1.757055 0.656217 16 1 0 0.012382 1.904046 0.805653 17 8 0 -2.338987 0.895634 -0.759298 18 6 0 -3.030402 2.047037 -0.305721 19 1 0 -3.902497 1.794304 0.314265 20 1 0 -2.380071 2.724879 0.264871 21 1 0 -3.375248 2.570709 -1.200211 22 8 0 -2.445993 -1.241721 0.122263 23 6 0 -3.848849 -1.253663 0.312016 24 1 0 -4.166095 -2.298201 0.272910 25 1 0 -4.123587 -0.834596 1.292067 26 1 0 -4.368884 -0.693054 -0.474386 27 1 0 -2.148758 0.456576 1.232316 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9872646 0.3723489 0.3250252 Standard basis: 6-31G(d) (6D, 7F) There are 223 symmetry adapted cartesian basis functions of A symmetry. There are 223 symmetry adapted basis functions of A symmetry. 223 basis functions, 420 primitive gaussians, 223 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 797.1220876700 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 223 RedAO= T EigKep= 4.18D-04 NBF= 223 NBsUse= 223 1.00D-06 EigRej= -1.00D+00 NBFU= 223 Initial guess from the checkpoint file: "/scratch/webmo-13362/513789/Gau-15857.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999988 0.004847 0.000000 -0.000232 Ang= 0.56 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -615.121524353 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002266153 0.000235640 -0.001425095 2 6 0.001093903 0.000204527 -0.000010502 3 6 -0.001720601 -0.000077737 -0.000395707 4 6 -0.000651809 -0.000772429 -0.000256345 5 6 0.001082401 0.002429184 0.000125377 6 6 -0.000159864 0.000416320 -0.002091625 7 6 0.000704316 -0.000909497 0.001871617 8 1 -0.000705117 0.000280266 -0.000827267 9 1 -0.000200323 0.000019666 0.000597145 10 8 -0.000481433 -0.002369800 -0.000776521 11 6 -0.000173428 0.000648402 0.000857929 12 1 0.000226986 -0.000575141 0.000118899 13 1 0.000342654 0.000602538 -0.000643145 14 1 -0.000260560 -0.000043161 0.000124442 15 1 0.000187656 0.000086345 0.000079753 16 1 0.000536302 0.000093319 -0.000443188 17 8 0.001922388 -0.001888616 0.000050586 18 6 -0.001109585 -0.000995490 0.000689615 19 1 0.000056205 0.000493350 -0.000315041 20 1 0.000512292 0.000215571 0.000283463 21 1 0.000261687 -0.000453981 -0.000434676 22 8 0.000295496 0.001376325 0.001756674 23 6 -0.000545814 -0.001158053 -0.000592151 24 1 -0.000305075 0.000166537 0.000486956 25 1 0.000453148 0.000579217 -0.000142844 26 1 0.000280056 -0.000076340 0.000287996 27 1 0.000624272 0.001473040 0.001023655 ------------------------------------------------------------------- Cartesian Forces: Max 0.002429184 RMS 0.000883898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002718679 RMS 0.000644506 Search for a local minimum. Step number 3 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.33D-03 DEPred=-1.26D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.66D-01 DXNew= 8.4853D-01 7.9945D-01 Trust test= 1.05D+00 RLast= 2.66D-01 DXMaxT set to 7.99D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00486 0.01174 0.01352 0.01439 0.01457 Eigenvalues --- 0.01494 0.01839 0.01876 0.02727 0.02798 Eigenvalues --- 0.02820 0.02828 0.02837 0.02847 0.02854 Eigenvalues --- 0.02862 0.06985 0.07235 0.09780 0.09887 Eigenvalues --- 0.10033 0.10291 0.10553 0.10558 0.10644 Eigenvalues --- 0.15470 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16108 0.16223 0.19873 0.20707 Eigenvalues --- 0.22021 0.22854 0.23659 0.24836 0.24996 Eigenvalues --- 0.24999 0.25038 0.25195 0.30342 0.31669 Eigenvalues --- 0.31932 0.31960 0.31987 0.31996 0.32023 Eigenvalues --- 0.32034 0.32056 0.32075 0.32553 0.33252 Eigenvalues --- 0.33300 0.33391 0.34114 0.40617 0.42412 Eigenvalues --- 0.42747 0.43041 0.43129 0.49828 0.50359 Eigenvalues --- 0.50467 0.55646 0.56116 0.56694 0.60599 RFO step: Lambda=-4.19152293D-04 EMin= 4.85599667D-03 Quartic linear search produced a step of 0.02014. Iteration 1 RMS(Cart)= 0.02937031 RMS(Int)= 0.00056250 Iteration 2 RMS(Cart)= 0.00112178 RMS(Int)= 0.00001637 Iteration 3 RMS(Cart)= 0.00000107 RMS(Int)= 0.00001636 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001636 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86822 -0.00167 0.00007 -0.00521 -0.00514 2.86308 R2 2.69036 0.00272 -0.00015 0.00577 0.00563 2.69598 R3 2.64787 -0.00057 -0.00037 -0.00377 -0.00414 2.64373 R4 2.08667 0.00109 -0.00010 0.00278 0.00268 2.08935 R5 2.64274 -0.00163 0.00021 -0.00125 -0.00105 2.64170 R6 2.64551 -0.00029 0.00025 0.00137 0.00162 2.64713 R7 2.63730 -0.00026 0.00027 0.00168 0.00195 2.63925 R8 2.05370 0.00069 -0.00019 0.00083 0.00064 2.05434 R9 2.64811 -0.00038 0.00019 0.00099 0.00117 2.64928 R10 2.04816 0.00020 -0.00023 -0.00089 -0.00112 2.04703 R11 2.64594 0.00025 0.00025 0.00247 0.00273 2.64867 R12 2.58407 -0.00028 -0.00013 -0.00140 -0.00154 2.58254 R13 2.63104 -0.00162 0.00020 -0.00126 -0.00105 2.62999 R14 2.05027 0.00049 -0.00024 -0.00011 -0.00035 2.04992 R15 2.04553 0.00102 -0.00023 0.00159 0.00136 2.04689 R16 2.67927 0.00023 0.00006 0.00089 0.00094 2.68022 R17 2.07296 0.00055 -0.00014 0.00072 0.00058 2.07354 R18 2.07418 0.00072 -0.00013 0.00136 0.00123 2.07540 R19 2.06296 0.00019 -0.00016 -0.00056 -0.00072 2.06224 R20 2.67883 -0.00039 -0.00016 -0.00184 -0.00200 2.67683 R21 2.07767 0.00054 -0.00009 0.00102 0.00093 2.07861 R22 2.07696 0.00062 -0.00011 0.00118 0.00107 2.07803 R23 2.06427 0.00061 -0.00017 0.00070 0.00053 2.06480 R24 2.67525 -0.00009 0.00005 0.00002 0.00007 2.67532 R25 2.06425 0.00024 -0.00016 -0.00041 -0.00058 2.06367 R26 2.08007 0.00074 -0.00011 0.00154 0.00143 2.08150 R27 2.07280 -0.00002 -0.00013 -0.00100 -0.00113 2.07167 A1 1.92684 -0.00114 0.00011 -0.00675 -0.00663 1.92022 A2 1.89996 -0.00173 0.00019 -0.01088 -0.01069 1.88928 A3 1.93160 -0.00031 0.00039 -0.00534 -0.00494 1.92666 A4 1.92044 0.00197 -0.00006 0.01048 0.01036 1.93079 A5 1.87753 0.00080 -0.00065 0.00754 0.00682 1.88435 A6 1.90744 0.00048 0.00003 0.00543 0.00537 1.91280 A7 2.08233 0.00005 -0.00004 0.00009 0.00005 2.08238 A8 2.13565 -0.00073 0.00001 -0.00287 -0.00287 2.13278 A9 2.06514 0.00068 0.00003 0.00272 0.00275 2.06789 A10 2.12140 -0.00024 0.00010 -0.00059 -0.00049 2.12091 A11 2.09158 0.00000 -0.00004 -0.00034 -0.00038 2.09120 A12 2.07020 0.00024 -0.00006 0.00093 0.00087 2.07107 A13 2.08528 -0.00022 -0.00028 -0.00247 -0.00274 2.08254 A14 2.08538 0.00009 0.00034 0.00241 0.00275 2.08813 A15 2.11251 0.00013 -0.00007 0.00006 -0.00001 2.11250 A16 2.08535 0.00008 0.00033 0.00304 0.00336 2.08871 A17 2.17035 0.00077 -0.00005 0.00263 0.00256 2.17291 A18 2.02710 -0.00084 -0.00028 -0.00543 -0.00573 2.02137 A19 2.10035 -0.00014 -0.00019 -0.00180 -0.00199 2.09836 A20 2.07258 -0.00034 -0.00010 -0.00290 -0.00301 2.06958 A21 2.11025 0.00048 0.00029 0.00471 0.00500 2.11524 A22 2.10883 -0.00017 0.00002 -0.00090 -0.00089 2.10795 A23 2.08390 -0.00032 -0.00024 -0.00354 -0.00379 2.08012 A24 2.09044 0.00049 0.00022 0.00447 0.00468 2.09512 A25 2.05881 0.00118 0.00006 0.00508 0.00514 2.06395 A26 1.94551 0.00037 0.00000 0.00239 0.00239 1.94790 A27 1.95362 -0.00066 -0.00002 -0.00414 -0.00416 1.94946 A28 1.85141 -0.00022 0.00000 -0.00145 -0.00145 1.84996 A29 1.90358 0.00010 -0.00037 -0.00199 -0.00236 1.90122 A30 1.90941 -0.00007 0.00025 0.00106 0.00131 1.91072 A31 1.89895 0.00049 0.00017 0.00437 0.00454 1.90349 A32 2.01872 0.00122 0.00003 0.00534 0.00537 2.02409 A33 1.96124 -0.00006 0.00008 0.00004 0.00012 1.96137 A34 1.95891 -0.00008 0.00005 -0.00028 -0.00023 1.95868 A35 1.85599 0.00051 -0.00015 0.00262 0.00246 1.85846 A36 1.89480 -0.00019 -0.00020 -0.00334 -0.00354 1.89126 A37 1.89816 -0.00010 0.00012 0.00053 0.00065 1.89881 A38 1.89257 -0.00007 0.00011 0.00063 0.00074 1.89331 A39 1.99257 0.00068 0.00011 0.00345 0.00356 1.99613 A40 1.86613 -0.00068 0.00006 -0.00412 -0.00406 1.86207 A41 1.94278 0.00001 -0.00006 -0.00027 -0.00033 1.94246 A42 1.94916 -0.00031 0.00004 -0.00151 -0.00148 1.94768 A43 1.90016 0.00024 0.00010 0.00182 0.00192 1.90208 A44 1.90219 0.00058 0.00017 0.00492 0.00509 1.90728 A45 1.90226 0.00018 -0.00029 -0.00064 -0.00093 1.90133 D1 1.20725 -0.00014 -0.00002 0.01533 0.01530 1.22255 D2 -1.92151 -0.00005 0.00000 0.02059 0.02057 -1.90094 D3 -2.96617 0.00048 0.00009 0.01714 0.01724 -2.94893 D4 0.18826 0.00057 0.00011 0.02240 0.02251 0.21077 D5 -0.86950 -0.00021 0.00047 0.01365 0.01414 -0.85536 D6 2.28493 -0.00012 0.00050 0.01891 0.01941 2.30434 D7 -2.10675 -0.00015 -0.00016 0.01208 0.01191 -2.09484 D8 2.07893 0.00146 -0.00043 0.02318 0.02281 2.10175 D9 0.00258 -0.00070 -0.00003 0.00627 0.00619 0.00878 D10 3.04891 0.00046 0.00219 0.04228 0.04448 3.09340 D11 -1.12058 -0.00081 0.00241 0.03357 0.03592 -1.08466 D12 0.93736 0.00160 0.00159 0.05217 0.05380 0.99116 D13 -3.12762 0.00008 0.00008 0.00419 0.00429 -3.12333 D14 0.01629 0.00008 0.00025 0.00501 0.00526 0.02155 D15 0.00166 -0.00002 0.00006 -0.00089 -0.00083 0.00082 D16 -3.13762 -0.00002 0.00023 -0.00008 0.00014 -3.13748 D17 3.12205 -0.00003 -0.00028 -0.00361 -0.00389 3.11816 D18 -0.01379 -0.00015 -0.00030 -0.00820 -0.00849 -0.02229 D19 -0.00683 0.00007 -0.00025 0.00161 0.00136 -0.00547 D20 3.14051 -0.00006 -0.00028 -0.00298 -0.00324 3.13727 D21 0.00427 -0.00005 0.00033 0.00027 0.00058 0.00486 D22 -3.13208 -0.00006 0.00030 -0.00031 -0.00002 -3.13210 D23 -3.13961 -0.00005 0.00016 -0.00054 -0.00038 -3.13999 D24 0.00722 -0.00005 0.00013 -0.00111 -0.00098 0.00624 D25 -0.00508 0.00006 -0.00051 -0.00035 -0.00087 -0.00595 D26 -3.11551 -0.00035 0.00060 -0.00981 -0.00922 -3.12474 D27 3.13119 0.00007 -0.00048 0.00024 -0.00025 3.13094 D28 0.02076 -0.00034 0.00063 -0.00922 -0.00860 0.01215 D29 0.00000 -0.00001 0.00032 0.00109 0.00141 0.00142 D30 -3.13837 -0.00009 0.00042 -0.00092 -0.00049 -3.13885 D31 3.11294 0.00040 -0.00070 0.00991 0.00920 3.12213 D32 -0.02543 0.00032 -0.00060 0.00790 0.00729 -0.01814 D33 -0.20418 0.00107 0.00144 0.05896 0.06040 -0.14378 D34 2.96763 0.00066 0.00252 0.04966 0.05219 3.01982 D35 0.00607 -0.00005 0.00006 -0.00175 -0.00169 0.00438 D36 -3.14129 0.00007 0.00009 0.00283 0.00293 -3.13836 D37 -3.13882 0.00002 -0.00004 0.00029 0.00025 -3.13857 D38 -0.00300 0.00014 -0.00001 0.00487 0.00487 0.00187 D39 -0.91577 -0.00038 0.00021 -0.02481 -0.02460 -0.94037 D40 1.22167 -0.00046 -0.00029 -0.02865 -0.02893 1.19274 D41 -2.99273 -0.00036 -0.00009 -0.02652 -0.02661 -3.01934 D42 -1.01231 0.00038 0.00045 0.01819 0.01864 -0.99366 D43 1.12918 0.00002 0.00029 0.01362 0.01391 1.14309 D44 -3.08721 0.00021 0.00035 0.01587 0.01622 -3.07099 D45 -3.05143 -0.00002 -0.00020 -0.00700 -0.00720 -3.05863 D46 -0.97816 -0.00015 -0.00008 -0.00746 -0.00754 -0.98570 D47 1.15241 -0.00013 -0.00046 -0.00956 -0.01002 1.14239 Item Value Threshold Converged? Maximum Force 0.002719 0.000450 NO RMS Force 0.000645 0.000300 NO Maximum Displacement 0.093431 0.001800 NO RMS Displacement 0.029710 0.001200 NO Predicted change in Energy=-2.150233D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041521 0.053312 -0.036625 2 6 0 0.031959 0.009595 1.477789 3 6 0 1.246245 -0.038409 2.168732 4 6 0 1.290816 -0.101645 3.563219 5 6 0 0.091057 -0.123362 4.288163 6 6 0 -1.132596 -0.074234 3.606415 7 6 0 -1.158066 -0.005920 2.216597 8 1 0 -2.105368 0.034943 1.692955 9 1 0 -2.049992 -0.089451 4.185105 10 8 0 0.011322 -0.165071 5.651816 11 6 0 1.206387 -0.367179 6.388412 12 1 0 1.740813 -1.264904 6.053025 13 1 0 1.880037 0.497043 6.314352 14 1 0 0.900933 -0.492870 7.428513 15 1 0 2.248914 -0.128757 4.067928 16 1 0 2.182947 -0.023638 1.617208 17 8 0 0.472911 -1.202314 -0.558779 18 6 0 1.639306 -1.172393 -1.361990 19 1 0 1.539574 -0.491361 -2.219976 20 1 0 2.531279 -0.879749 -0.789303 21 1 0 1.785210 -2.189097 -1.734679 22 8 0 -1.253556 0.350405 -0.474477 23 6 0 -1.379328 0.484067 -1.878249 24 1 0 -2.407416 0.796829 -2.072632 25 1 0 -0.691638 1.249964 -2.270358 26 1 0 -1.186135 -0.464499 -2.392770 27 1 0 0.741556 0.830386 -0.395145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515076 0.000000 3 C 2.514631 1.397925 0.000000 4 C 3.813611 2.438465 1.396632 0.000000 5 C 4.328679 2.814138 2.415298 1.401941 0.000000 6 C 3.829694 2.427810 2.779766 2.423952 1.401614 7 C 2.553337 1.400799 2.405006 2.796351 2.421877 8 H 2.756977 2.148280 3.386008 3.879511 3.403593 9 H 4.713577 3.416707 3.864394 3.398218 2.143796 10 O 5.692712 4.177731 3.697696 2.450177 1.366619 11 C 6.543304 5.063146 4.232656 2.838900 2.390492 12 H 6.458260 5.047505 4.103245 2.784745 2.671993 13 H 6.626609 5.200513 4.227833 2.876516 2.773228 14 H 7.534268 6.034791 5.290659 3.904557 3.264082 15 H 4.664020 3.412161 2.149524 1.083244 2.169074 16 H 2.706804 2.155757 1.087110 2.142181 3.394105 17 O 1.426653 2.410554 3.064642 4.344111 4.980241 18 C 2.410781 3.470592 3.729130 5.052289 5.951619 19 H 2.703303 4.024590 4.421760 5.801646 6.677537 20 H 2.763335 3.489590 3.333037 4.592237 5.683966 21 H 3.309417 4.269437 4.489160 5.715733 6.588782 22 O 1.399001 2.362212 3.658788 4.793867 4.971436 23 C 2.365574 3.671491 4.852284 6.089524 6.368331 24 H 3.270388 4.379016 5.660038 6.800514 6.895566 25 H 2.638003 4.013816 5.012067 6.307741 6.746320 26 H 2.706785 4.085309 5.187034 6.460708 6.810467 27 H 1.105635 2.164512 2.753721 4.103537 4.823501 6 7 8 9 10 6 C 0.000000 7 C 1.391729 0.000000 8 H 2.149310 1.083167 0.000000 9 H 1.084771 2.162761 2.495866 0.000000 10 O 2.345308 3.632290 4.493658 2.531002 0.000000 11 C 3.646391 4.808866 5.759925 3.941535 1.418310 12 H 3.957281 4.970586 5.957593 4.386458 2.088478 13 H 4.090873 5.125879 6.119992 4.508081 2.090322 14 H 4.349590 5.625004 6.497157 4.403453 2.013830 15 H 3.413294 3.879437 4.962566 4.300682 2.741686 16 H 3.866824 3.394399 4.289384 4.951383 4.584106 17 O 4.604243 3.434262 3.639868 5.487070 6.313512 18 C 5.794346 4.689588 4.981259 6.749366 7.270386 19 H 6.423497 5.214987 5.373419 7.353337 8.025405 20 H 5.778855 4.838417 5.338236 6.808623 6.953343 21 H 6.443099 5.389037 5.641953 7.359425 7.861532 22 O 4.104708 2.716240 2.350077 4.747577 6.276711 23 C 5.518524 4.129988 3.671831 6.127232 7.684866 24 H 5.885192 4.539027 3.853745 6.330286 8.151236 25 H 6.040232 4.682688 4.379813 6.731431 8.078201 26 H 6.012104 4.632207 4.217533 6.644949 8.138730 27 H 4.510351 3.336041 3.619098 5.442199 6.171703 11 12 13 14 15 11 C 0.000000 12 H 1.097271 0.000000 13 H 1.098257 1.786654 0.000000 14 H 1.091289 1.787009 1.783235 0.000000 15 H 2.555064 2.342991 2.360957 3.639116 0.000000 16 H 4.882220 4.627385 4.735612 5.969506 2.453860 17 O 7.035545 6.732566 7.218569 8.030152 5.070811 18 C 7.804134 7.416287 7.859465 8.847592 5.562805 19 H 8.615728 8.311522 8.598116 9.669602 6.338168 20 H 7.316943 6.898597 7.265094 8.386907 4.923049 21 H 8.345000 7.842477 8.485944 9.360728 6.174972 22 O 7.325673 7.360961 7.478576 8.234694 5.755895 23 C 8.703345 8.700533 8.817161 9.631708 6.992618 24 H 9.273821 9.353333 9.424098 10.142990 7.761739 25 H 9.010658 9.028847 8.993200 9.982077 7.121909 26 H 9.101801 8.974359 9.281161 10.040630 7.324814 27 H 6.904120 6.853295 6.813561 7.936374 4.807401 16 17 18 19 20 16 H 0.000000 17 O 3.008059 0.000000 18 C 3.238951 1.416517 0.000000 19 H 3.918759 2.098284 1.099951 0.000000 20 H 2.577898 2.096203 1.099648 1.783577 0.000000 21 H 4.010307 2.019557 1.092645 1.782739 1.778974 22 O 4.040372 2.323517 3.387513 3.399546 3.992164 23 C 5.016551 2.831196 3.481744 3.096486 4.282364 24 H 5.946387 3.818980 4.556184 4.154500 5.371085 25 H 4.999847 3.209259 3.482277 2.830735 4.137197 26 H 5.255949 2.580762 3.089781 2.731313 4.069731 27 H 2.618497 2.056894 2.398305 2.390366 2.506597 21 22 23 24 25 21 H 0.000000 22 O 4.155873 0.000000 23 C 4.144963 1.415719 0.000000 24 H 5.158302 2.021086 1.092048 0.000000 25 H 4.271870 2.085701 1.101483 1.785587 0.000000 26 H 3.498031 2.085297 1.096281 1.784646 1.788546 27 H 3.464223 2.053570 2.611069 3.568069 2.397189 26 27 26 H 0.000000 27 H 3.063205 0.000000 Stoichiometry C10H14O3 Framework group C1[X(C10H14O3)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.860868 0.028049 0.275019 2 6 0 -0.356176 -0.117309 0.173886 3 6 0 0.459501 0.972997 0.490267 4 6 0 1.850616 0.896801 0.392424 5 6 0 2.444123 -0.298035 -0.038336 6 6 0 1.636598 -1.398437 -0.356988 7 6 0 0.252170 -1.306350 -0.248411 8 1 0 -0.368856 -2.159558 -0.492574 9 1 0 2.114651 -2.314935 -0.685964 10 8 0 3.791468 -0.495148 -0.154329 11 6 0 4.649956 0.622062 0.008283 12 1 0 4.369978 1.447214 -0.658605 13 1 0 4.650830 0.985993 1.044488 14 1 0 5.651336 0.271517 -0.247193 15 1 0 2.454010 1.757636 0.653764 16 1 0 0.010507 1.905121 0.823970 17 8 0 -2.338753 0.889769 -0.756679 18 6 0 -3.013594 2.058322 -0.325875 19 1 0 -3.874904 1.830699 0.319280 20 1 0 -2.348490 2.747349 0.214591 21 1 0 -3.372298 2.559553 -1.228079 22 8 0 -2.432572 -1.243545 0.159236 23 6 0 -3.841284 -1.265533 0.298189 24 1 0 -4.142519 -2.314919 0.273376 25 1 0 -4.155522 -0.825186 1.257676 26 1 0 -4.335761 -0.727587 -0.519086 27 1 0 -2.140356 0.473093 1.247774 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9768439 0.3737379 0.3261269 Standard basis: 6-31G(d) (6D, 7F) There are 223 symmetry adapted cartesian basis functions of A symmetry. There are 223 symmetry adapted basis functions of A symmetry. 223 basis functions, 420 primitive gaussians, 223 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 797.4599515689 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 223 RedAO= T EigKep= 4.20D-04 NBF= 223 NBsUse= 223 1.00D-06 EigRej= -1.00D+00 NBFU= 223 Initial guess from the checkpoint file: "/scratch/webmo-13362/513789/Gau-15857.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000024 0.000015 0.000471 Ang= -0.05 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -615.121773043 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000450324 0.000128024 0.000488788 2 6 0.001392102 0.000140851 0.001701116 3 6 -0.001570781 0.000139857 0.000531313 4 6 -0.002079155 -0.000543327 -0.000554668 5 6 0.000785596 0.001692655 -0.000163629 6 6 0.001252361 0.000233456 -0.002152522 7 6 0.000802422 -0.000634719 0.001610023 8 1 -0.000355980 0.000082000 -0.000125390 9 1 -0.000440864 0.000059770 0.000372318 10 8 -0.000034068 -0.001980136 0.000236368 11 6 -0.000132966 0.001139581 -0.000498289 12 1 -0.000083473 -0.000639751 0.000196873 13 1 0.000162809 0.000266199 -0.000208676 14 1 -0.000069291 -0.000029572 0.000289336 15 1 0.000569659 0.000049426 0.000141627 16 1 0.000395649 0.000114115 -0.000264883 17 8 -0.000383865 -0.000526879 -0.000370862 18 6 -0.000565300 0.000387223 0.000378922 19 1 -0.000071375 0.000220995 -0.000301932 20 1 0.000320981 -0.000100180 0.000247349 21 1 0.000084624 -0.000302814 -0.000235451 22 8 0.000310890 -0.000031565 -0.000551490 23 6 0.000152695 -0.000353667 -0.000549107 24 1 -0.000316396 0.000158369 -0.000044887 25 1 0.000059805 0.000364186 -0.000056121 26 1 0.000088789 -0.000203470 0.000075924 27 1 0.000175454 0.000169373 -0.000192048 ------------------------------------------------------------------- Cartesian Forces: Max 0.002152522 RMS 0.000672457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001571836 RMS 0.000414180 Search for a local minimum. Step number 4 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.49D-04 DEPred=-2.15D-04 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.41D-01 DXNew= 1.3445D+00 4.2163D-01 Trust test= 1.16D+00 RLast= 1.41D-01 DXMaxT set to 7.99D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00394 0.00864 0.01354 0.01441 0.01457 Eigenvalues --- 0.01509 0.01766 0.01878 0.02727 0.02782 Eigenvalues --- 0.02820 0.02828 0.02838 0.02845 0.02856 Eigenvalues --- 0.02865 0.07060 0.07359 0.09889 0.10047 Eigenvalues --- 0.10182 0.10368 0.10538 0.10569 0.10667 Eigenvalues --- 0.15649 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16019 0.16119 0.16170 0.20257 0.21983 Eigenvalues --- 0.22429 0.23028 0.24379 0.24903 0.24997 Eigenvalues --- 0.25003 0.25066 0.27169 0.31595 0.31905 Eigenvalues --- 0.31958 0.31979 0.31996 0.32021 0.32033 Eigenvalues --- 0.32051 0.32072 0.32369 0.33047 0.33273 Eigenvalues --- 0.33337 0.33808 0.34459 0.40844 0.42263 Eigenvalues --- 0.42750 0.43129 0.43955 0.49919 0.50396 Eigenvalues --- 0.50628 0.55392 0.56080 0.56698 0.60153 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-2.36697837D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.20842 -1.20842 Iteration 1 RMS(Cart)= 0.04316458 RMS(Int)= 0.00095780 Iteration 2 RMS(Cart)= 0.00167970 RMS(Int)= 0.00002048 Iteration 3 RMS(Cart)= 0.00000306 RMS(Int)= 0.00002044 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86308 0.00110 -0.00621 0.00800 0.00179 2.86487 R2 2.69598 0.00020 0.00680 -0.00375 0.00305 2.69904 R3 2.64373 0.00007 -0.00500 0.00181 -0.00319 2.64054 R4 2.08935 0.00029 0.00324 -0.00135 0.00189 2.09124 R5 2.64170 -0.00142 -0.00127 -0.00067 -0.00194 2.63976 R6 2.64713 -0.00050 0.00196 -0.00050 0.00146 2.64858 R7 2.63925 -0.00078 0.00236 -0.00131 0.00105 2.64030 R8 2.05434 0.00048 0.00077 0.00048 0.00125 2.05559 R9 2.64928 -0.00135 0.00142 -0.00224 -0.00082 2.64846 R10 2.04703 0.00057 -0.00136 0.00192 0.00057 2.04760 R11 2.64867 -0.00052 0.00330 -0.00141 0.00189 2.65056 R12 2.58254 0.00006 -0.00186 0.00080 -0.00105 2.58148 R13 2.62999 -0.00157 -0.00127 -0.00107 -0.00234 2.62764 R14 2.04992 0.00057 -0.00043 0.00136 0.00093 2.05085 R15 2.04689 0.00037 0.00164 -0.00056 0.00108 2.04797 R16 2.68022 -0.00032 0.00114 -0.00139 -0.00025 2.67996 R17 2.07354 0.00042 0.00070 0.00042 0.00112 2.07466 R18 2.07540 0.00032 0.00149 -0.00037 0.00111 2.07652 R19 2.06224 0.00030 -0.00087 0.00072 -0.00016 2.06208 R20 2.67683 -0.00024 -0.00241 0.00042 -0.00199 2.67484 R21 2.07861 0.00038 0.00113 0.00018 0.00130 2.07991 R22 2.07803 0.00036 0.00130 -0.00004 0.00126 2.07930 R23 2.06480 0.00037 0.00064 0.00011 0.00075 2.06555 R24 2.67532 0.00057 0.00008 0.00156 0.00165 2.67697 R25 2.06367 0.00035 -0.00070 0.00082 0.00013 2.06380 R26 2.08150 0.00031 0.00173 -0.00046 0.00127 2.08277 R27 2.07167 0.00016 -0.00137 0.00066 -0.00071 2.07096 A1 1.92022 0.00014 -0.00801 0.00697 -0.00101 1.91920 A2 1.88928 0.00155 -0.01291 0.01728 0.00438 1.89365 A3 1.92666 -0.00035 -0.00597 0.00437 -0.00158 1.92508 A4 1.93079 -0.00125 0.01252 -0.01374 -0.00130 1.92949 A5 1.88435 0.00022 0.00824 -0.00815 0.00002 1.88437 A6 1.91280 -0.00034 0.00648 -0.00695 -0.00057 1.91223 A7 2.08238 -0.00001 0.00006 -0.00022 -0.00017 2.08221 A8 2.13278 0.00030 -0.00347 0.00327 -0.00020 2.13258 A9 2.06789 -0.00030 0.00332 -0.00305 0.00026 2.06815 A10 2.12091 0.00016 -0.00059 0.00127 0.00068 2.12158 A11 2.09120 -0.00011 -0.00046 -0.00030 -0.00077 2.09044 A12 2.07107 -0.00005 0.00105 -0.00096 0.00009 2.07116 A13 2.08254 0.00027 -0.00331 0.00211 -0.00119 2.08134 A14 2.08813 -0.00028 0.00333 -0.00237 0.00095 2.08908 A15 2.11250 0.00001 -0.00001 0.00026 0.00024 2.11274 A16 2.08871 -0.00052 0.00406 -0.00337 0.00067 2.08937 A17 2.17291 0.00021 0.00309 -0.00095 0.00211 2.17501 A18 2.02137 0.00031 -0.00693 0.00434 -0.00262 2.01875 A19 2.09836 0.00034 -0.00240 0.00222 -0.00017 2.09819 A20 2.06958 -0.00025 -0.00363 0.00045 -0.00319 2.06639 A21 2.11524 -0.00009 0.00604 -0.00267 0.00336 2.11860 A22 2.10795 0.00004 -0.00107 0.00084 -0.00023 2.10771 A23 2.08012 0.00004 -0.00457 0.00219 -0.00240 2.07772 A24 2.09512 -0.00008 0.00566 -0.00302 0.00263 2.09775 A25 2.06395 -0.00021 0.00621 -0.00453 0.00168 2.06563 A26 1.94790 -0.00003 0.00289 -0.00150 0.00139 1.94930 A27 1.94946 -0.00009 -0.00503 0.00316 -0.00188 1.94758 A28 1.84996 -0.00003 -0.00175 -0.00017 -0.00192 1.84804 A29 1.90122 0.00026 -0.00286 0.00273 -0.00013 1.90109 A30 1.91072 -0.00023 0.00158 -0.00269 -0.00111 1.90961 A31 1.90349 0.00011 0.00549 -0.00178 0.00370 1.90719 A32 2.02409 -0.00062 0.00649 -0.00602 0.00048 2.02457 A33 1.96137 -0.00003 0.00015 0.00046 0.00060 1.96197 A34 1.95868 -0.00001 -0.00028 0.00087 0.00058 1.95926 A35 1.85846 0.00010 0.00297 -0.00195 0.00102 1.85948 A36 1.89126 0.00012 -0.00428 0.00273 -0.00155 1.88971 A37 1.89881 -0.00008 0.00079 -0.00105 -0.00026 1.89856 A38 1.89331 -0.00010 0.00090 -0.00130 -0.00041 1.89290 A39 1.99613 -0.00018 0.00430 -0.00305 0.00126 1.99739 A40 1.86207 -0.00001 -0.00491 0.00243 -0.00248 1.85959 A41 1.94246 -0.00001 -0.00039 0.00030 -0.00010 1.94236 A42 1.94768 -0.00020 -0.00179 0.00017 -0.00162 1.94607 A43 1.90208 -0.00009 0.00232 -0.00208 0.00024 1.90232 A44 1.90728 0.00013 0.00615 -0.00206 0.00408 1.91137 A45 1.90133 0.00018 -0.00113 0.00111 -0.00002 1.90131 D1 1.22255 0.00036 0.01849 0.03001 0.04848 1.27103 D2 -1.90094 0.00041 0.02486 0.02971 0.05455 -1.84639 D3 -2.94893 -0.00012 0.02083 0.02817 0.04901 -2.89993 D4 0.21077 -0.00006 0.02720 0.02787 0.05508 0.26584 D5 -0.85536 0.00022 0.01709 0.03298 0.05008 -0.80528 D6 2.30434 0.00028 0.02346 0.03268 0.05614 2.36049 D7 -2.09484 0.00048 0.01439 -0.00386 0.01052 -2.08432 D8 2.10175 -0.00075 0.02757 -0.02108 0.00656 2.10830 D9 0.00878 0.00027 0.00748 0.00058 0.00801 0.01679 D10 3.09340 0.00003 0.05375 -0.01908 0.03469 3.12808 D11 -1.08466 0.00043 0.04341 -0.00792 0.03542 -1.04923 D12 0.99116 -0.00028 0.06501 -0.03077 0.03429 1.02545 D13 -3.12333 0.00008 0.00518 0.00151 0.00671 -3.11662 D14 0.02155 0.00007 0.00636 0.00087 0.00724 0.02879 D15 0.00082 0.00003 -0.00100 0.00186 0.00086 0.00169 D16 -3.13748 0.00002 0.00017 0.00123 0.00139 -3.13608 D17 3.11816 -0.00002 -0.00470 0.00000 -0.00469 3.11347 D18 -0.02229 -0.00007 -0.01026 0.00127 -0.00898 -0.03127 D19 -0.00547 0.00003 0.00165 -0.00032 0.00133 -0.00413 D20 3.13727 -0.00002 -0.00392 0.00094 -0.00295 3.13432 D21 0.00486 -0.00008 0.00071 -0.00233 -0.00163 0.00323 D22 -3.13210 -0.00005 -0.00002 -0.00092 -0.00096 -3.13306 D23 -3.13999 -0.00006 -0.00046 -0.00170 -0.00216 3.14104 D24 0.00624 -0.00004 -0.00119 -0.00029 -0.00149 0.00475 D25 -0.00595 0.00006 -0.00105 0.00126 0.00021 -0.00573 D26 -3.12474 -0.00020 -0.01114 0.00033 -0.01084 -3.13558 D27 3.13094 0.00004 -0.00030 -0.00018 -0.00047 3.13048 D28 0.01215 -0.00023 -0.01039 -0.00110 -0.01152 0.00063 D29 0.00142 0.00000 0.00171 0.00023 0.00195 0.00336 D30 -3.13885 -0.00004 -0.00059 0.00019 -0.00037 -3.13923 D31 3.12213 0.00024 0.01111 0.00102 0.01210 3.13423 D32 -0.01814 0.00020 0.00881 0.00098 0.00978 -0.00836 D33 -0.14378 0.00062 0.07299 -0.00268 0.07029 -0.07349 D34 3.01982 0.00038 0.06307 -0.00348 0.05960 3.07942 D35 0.00438 -0.00005 -0.00204 -0.00070 -0.00274 0.00164 D36 -3.13836 -0.00000 0.00354 -0.00197 0.00159 -3.13677 D37 -3.13857 -0.00001 0.00030 -0.00066 -0.00036 -3.13892 D38 0.00187 0.00004 0.00588 -0.00193 0.00398 0.00585 D39 -0.94037 -0.00061 -0.02973 -0.01771 -0.04743 -0.98780 D40 1.19274 -0.00036 -0.03497 -0.01299 -0.04795 1.14479 D41 -3.01934 -0.00030 -0.03215 -0.01353 -0.04568 -3.06502 D42 -0.99366 0.00011 0.02253 0.00130 0.02383 -0.96983 D43 1.14309 0.00023 0.01681 0.00588 0.02268 1.16577 D44 -3.07099 0.00016 0.01960 0.00355 0.02315 -3.04784 D45 -3.05863 -0.00006 -0.00870 -0.00392 -0.01262 -3.07125 D46 -0.98570 -0.00018 -0.00911 -0.00479 -0.01390 -0.99959 D47 1.14239 -0.00010 -0.01211 -0.00302 -0.01513 1.12727 Item Value Threshold Converged? Maximum Force 0.001572 0.000450 NO RMS Force 0.000414 0.000300 NO Maximum Displacement 0.157669 0.001800 NO RMS Displacement 0.043236 0.001200 NO Predicted change in Energy=-1.227668D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.044946 0.069193 -0.036294 2 6 0 0.033867 0.012898 1.478642 3 6 0 1.247002 -0.017623 2.170526 4 6 0 1.291861 -0.099387 3.564596 5 6 0 0.091781 -0.156002 4.286276 6 6 0 -1.132633 -0.122967 3.602867 7 6 0 -1.157472 -0.038482 2.215168 8 1 0 -2.103781 -0.008479 1.687825 9 1 0 -2.048814 -0.165794 4.183021 10 8 0 0.007663 -0.230572 5.647706 11 6 0 1.209740 -0.344639 6.391494 12 1 0 1.799921 -1.215546 6.077633 13 1 0 1.829586 0.557972 6.299033 14 1 0 0.906337 -0.468164 7.432368 15 1 0 2.249716 -0.113085 4.070952 16 1 0 2.184100 0.026352 1.619932 17 8 0 0.439858 -1.196065 -0.568384 18 6 0 1.613477 -1.197405 -1.359679 19 1 0 1.555012 -0.486925 -2.198255 20 1 0 2.513192 -0.963184 -0.771164 21 1 0 1.716540 -2.208577 -1.761737 22 8 0 -1.237130 0.407987 -0.476731 23 6 0 -1.364917 0.512879 -1.883643 24 1 0 -2.385079 0.850248 -2.079001 25 1 0 -0.657841 1.251095 -2.295742 26 1 0 -1.198093 -0.452294 -2.375191 27 1 0 0.769855 0.828256 -0.386973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516022 0.000000 3 C 2.514464 1.396901 0.000000 4 C 3.814397 2.438517 1.397187 0.000000 5 C 4.328686 2.813307 2.414557 1.401506 0.000000 6 C 3.829766 2.427244 2.779453 2.424911 1.402615 7 C 2.554699 1.401571 2.404979 2.797123 2.421556 8 H 2.756019 2.147964 3.385384 3.880840 3.405026 9 H 4.716107 3.418063 3.864517 3.398083 2.143106 10 O 5.692021 4.176249 3.697579 2.450657 1.366062 11 C 6.545568 5.064250 4.233781 2.838704 2.391100 12 H 6.489268 5.077278 4.123861 2.796300 2.692460 13 H 6.600016 5.172803 4.208953 2.863287 2.753346 14 H 7.537351 6.036513 5.292072 3.904393 3.264788 15 H 4.665158 3.412614 2.150853 1.083545 2.169076 16 H 2.705716 2.154913 1.087769 2.143273 3.394178 17 O 1.428269 2.411791 3.088986 4.360062 4.977009 18 C 2.411620 3.466420 3.740125 5.055450 5.939436 19 H 2.695114 4.010396 4.404697 5.781858 6.655802 20 H 2.774541 3.487322 3.339291 4.586569 5.665022 21 H 3.310531 4.273920 4.525863 5.744464 6.590248 22 O 1.397314 2.365378 3.655137 4.794325 4.976980 23 C 2.365854 3.675803 4.851786 6.092343 6.374737 24 H 3.269208 4.382838 5.657180 6.802344 6.903921 25 H 2.644978 4.032067 5.018528 6.322081 6.772357 26 H 2.699544 4.072611 5.179862 6.450232 6.791665 27 H 1.106637 2.164949 2.735686 4.092421 4.823671 6 7 8 9 10 6 C 0.000000 7 C 1.390490 0.000000 8 H 2.150261 1.083739 0.000000 9 H 1.085265 2.164057 2.500754 0.000000 10 O 2.343762 3.629979 4.493126 2.525589 0.000000 11 C 3.648602 4.810314 5.763413 3.940497 1.418176 12 H 3.989747 5.005027 5.997193 4.416368 2.089786 13 H 4.062971 5.094725 6.087322 4.476979 2.089362 14 H 4.352200 5.626998 6.501684 4.402568 2.012234 15 H 3.414599 3.880519 4.964189 4.300314 2.743494 16 H 3.867176 3.394793 4.288560 4.952162 4.585395 17 O 4.585150 3.411690 3.601518 5.461758 6.305454 18 C 5.772556 4.669133 4.951649 6.722955 7.253747 19 H 6.403820 5.199709 5.358851 7.335623 8.001194 20 H 5.755880 4.821518 5.317379 6.781717 6.929378 21 H 6.422346 5.365169 5.597745 7.327414 7.857010 22 O 4.115331 2.729836 2.368508 4.764593 6.282197 23 C 5.528114 4.140928 3.684170 6.142696 7.691417 24 H 5.899100 4.553762 3.873695 6.352820 8.160599 25 H 6.075118 4.718151 4.421094 6.776190 8.107811 26 H 5.987480 4.609153 4.186328 6.619362 8.116026 27 H 4.521406 3.352158 3.641798 5.460574 6.174091 11 12 13 14 15 11 C 0.000000 12 H 1.097863 0.000000 13 H 1.098847 1.787531 0.000000 14 H 1.091206 1.786723 1.785999 0.000000 15 H 2.553445 2.333347 2.364566 3.637288 0.000000 16 H 4.884139 4.643383 4.722530 5.971737 2.455860 17 O 7.053903 6.783782 7.222840 8.047328 5.096261 18 C 7.808386 7.439671 7.860275 8.850533 5.574254 19 H 8.597862 8.311510 8.565693 9.652462 6.318649 20 H 7.306521 6.890462 7.264222 8.374065 4.923228 21 H 8.378919 7.902455 8.523062 9.392392 6.220581 22 O 7.329812 7.404002 7.438967 8.241113 5.754219 23 C 8.708736 8.739884 8.784251 9.638936 6.993897 24 H 9.278996 9.397469 9.382978 10.150752 7.760880 25 H 9.027862 9.068535 8.974289 10.001931 7.130895 26 H 9.091976 9.001161 9.242816 10.030808 7.318143 27 H 6.893242 6.857791 6.774862 7.927258 4.790533 16 17 18 19 20 16 H 0.000000 17 O 3.053754 0.000000 18 C 3.271280 1.415462 0.000000 19 H 3.903557 2.098315 1.100640 0.000000 20 H 2.608606 2.096203 1.100316 1.783681 0.000000 21 H 4.080344 2.019700 1.093042 1.783458 1.779577 22 O 4.030690 2.322428 3.388635 3.400084 4.003963 23 C 5.010715 2.812046 3.474254 3.102350 4.296056 24 H 5.936186 3.801266 4.549589 4.162520 5.384425 25 H 4.990905 3.190188 3.468466 2.815482 4.157261 26 H 5.256362 2.549633 3.080809 2.759003 4.075236 27 H 2.582791 2.059050 2.400242 2.372112 2.529048 21 22 23 24 25 21 H 0.000000 22 O 4.149917 0.000000 23 C 4.112974 1.416591 0.000000 24 H 5.126436 2.020061 1.092115 0.000000 25 H 4.229914 2.086913 1.102155 1.786339 0.000000 26 H 3.457736 2.084648 1.095906 1.786975 1.788776 27 H 3.465335 2.052480 2.626163 3.580091 2.420849 26 27 26 H 0.000000 27 H 3.076629 0.000000 Stoichiometry C10H14O3 Framework group C1[X(C10H14O3)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.859819 0.031541 0.286160 2 6 0 -0.354730 -0.115191 0.178921 3 6 0 0.463223 0.966446 0.514102 4 6 0 1.854168 0.892875 0.404609 5 6 0 2.443139 -0.292545 -0.055949 6 6 0 1.632400 -1.386472 -0.392629 7 6 0 0.249933 -1.295571 -0.274383 8 1 0 -0.375830 -2.142551 -0.530385 9 1 0 2.111071 -2.294563 -0.744831 10 8 0 3.787800 -0.486548 -0.198697 11 6 0 4.656273 0.606191 0.052099 12 1 0 4.408514 1.473313 -0.574014 13 1 0 4.629698 0.909714 1.107860 14 1 0 5.658781 0.254065 -0.196328 15 1 0 2.460282 1.747635 0.680436 16 1 0 0.016182 1.890853 0.873082 17 8 0 -2.345008 0.863538 -0.768509 18 6 0 -3.005959 2.049727 -0.368971 19 1 0 -3.846819 1.852184 0.313188 20 1 0 -2.324687 2.761832 0.120387 21 1 0 -3.393447 2.512142 -1.280434 22 8 0 -2.435531 -1.239534 0.212596 23 6 0 -3.848158 -1.250162 0.317960 24 1 0 -4.152131 -2.299121 0.318469 25 1 0 -4.182985 -0.779190 1.256481 26 1 0 -4.317843 -0.733346 -0.526615 27 1 0 -2.131692 0.506359 1.248074 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9838749 0.3726630 0.3266676 Standard basis: 6-31G(d) (6D, 7F) There are 223 symmetry adapted cartesian basis functions of A symmetry. There are 223 symmetry adapted basis functions of A symmetry. 223 basis functions, 420 primitive gaussians, 223 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 797.4157746605 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 223 RedAO= T EigKep= 4.21D-04 NBF= 223 NBsUse= 223 1.00D-06 EigRej= -1.00D+00 NBFU= 223 Initial guess from the checkpoint file: "/scratch/webmo-13362/513789/Gau-15857.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001108 -0.000024 0.000505 Ang= 0.14 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -615.121961775 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001349493 0.000147225 0.000568178 2 6 0.000723771 0.000286779 0.000870921 3 6 -0.000682728 0.000307123 0.000554909 4 6 -0.002003780 -0.000270555 -0.000435395 5 6 0.000319543 0.000729105 -0.000446105 6 6 0.001429468 0.000024363 -0.001198309 7 6 0.000684256 -0.000385450 0.000369406 8 1 -0.000233823 -0.000020471 0.000165730 9 1 -0.000319528 0.000096197 -0.000053696 10 8 0.000188451 -0.001090799 0.000500190 11 6 -0.000059958 0.000949319 -0.000861964 12 1 -0.000214869 -0.000403491 0.000172425 13 1 -0.000055040 -0.000104892 0.000092167 14 1 0.000145979 0.000071019 0.000341104 15 1 0.000387663 -0.000007368 -0.000064813 16 1 0.000109712 0.000145706 -0.000027886 17 8 -0.001108250 -0.000127490 -0.000055518 18 6 0.000274469 0.000583771 0.000097580 19 1 -0.000166820 -0.000043777 -0.000041502 20 1 -0.000004954 -0.000221672 0.000177553 21 1 0.000037534 -0.000115837 -0.000114010 22 8 -0.000885308 -0.000407861 -0.000279573 23 6 0.000526597 0.000236555 -0.000111125 24 1 -0.000181474 0.000033002 -0.000228980 25 1 -0.000163800 0.000125184 0.000104107 26 1 -0.000153531 -0.000121106 -0.000047910 27 1 0.000056928 -0.000414577 -0.000047486 ------------------------------------------------------------------- Cartesian Forces: Max 0.002003780 RMS 0.000511591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001251995 RMS 0.000334606 Search for a local minimum. Step number 5 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -1.89D-04 DEPred=-1.23D-04 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 1.96D-01 DXNew= 1.3445D+00 5.8897D-01 Trust test= 1.54D+00 RLast= 1.96D-01 DXMaxT set to 7.99D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00131 0.00982 0.01384 0.01451 0.01459 Eigenvalues --- 0.01639 0.01872 0.02001 0.02720 0.02784 Eigenvalues --- 0.02820 0.02835 0.02838 0.02845 0.02856 Eigenvalues --- 0.02905 0.07052 0.07445 0.09903 0.10054 Eigenvalues --- 0.10169 0.10461 0.10529 0.10589 0.10673 Eigenvalues --- 0.15981 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16006 Eigenvalues --- 0.16034 0.16171 0.16689 0.20558 0.21978 Eigenvalues --- 0.22570 0.23233 0.24258 0.24926 0.24999 Eigenvalues --- 0.25058 0.25652 0.27699 0.31768 0.31949 Eigenvalues --- 0.31975 0.31994 0.32009 0.32023 0.32036 Eigenvalues --- 0.32059 0.32105 0.32755 0.33048 0.33259 Eigenvalues --- 0.33367 0.33441 0.34516 0.42112 0.42661 Eigenvalues --- 0.42795 0.43151 0.44938 0.50041 0.50396 Eigenvalues --- 0.50836 0.55523 0.56372 0.56695 0.58628 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-3.78378376D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.44599 1.07833 -1.52432 Iteration 1 RMS(Cart)= 0.06245139 RMS(Int)= 0.00197272 Iteration 2 RMS(Cart)= 0.00339876 RMS(Int)= 0.00003488 Iteration 3 RMS(Cart)= 0.00001260 RMS(Int)= 0.00003454 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003454 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86487 -0.00004 -0.00704 0.00753 0.00050 2.86536 R2 2.69904 -0.00036 0.00994 -0.00510 0.00484 2.70388 R3 2.64054 0.00093 -0.00773 0.00350 -0.00423 2.63631 R4 2.09124 -0.00023 0.00493 -0.00224 0.00270 2.09394 R5 2.63976 -0.00099 -0.00246 -0.00034 -0.00281 2.63695 R6 2.64858 -0.00084 0.00312 -0.00129 0.00182 2.65041 R7 2.64030 -0.00086 0.00344 -0.00200 0.00144 2.64174 R8 2.05559 0.00011 0.00153 0.00012 0.00165 2.05723 R9 2.64846 -0.00125 0.00142 -0.00247 -0.00104 2.64742 R10 2.04760 0.00031 -0.00146 0.00199 0.00053 2.04813 R11 2.65056 -0.00072 0.00500 -0.00235 0.00266 2.65322 R12 2.58148 0.00027 -0.00281 0.00132 -0.00149 2.58000 R13 2.62764 -0.00110 -0.00265 -0.00066 -0.00331 2.62434 R14 2.05085 0.00024 -0.00012 0.00123 0.00111 2.05196 R15 2.04797 0.00012 0.00256 -0.00088 0.00167 2.04964 R16 2.67996 -0.00033 0.00133 -0.00152 -0.00020 2.67977 R17 2.07466 0.00016 0.00138 0.00013 0.00151 2.07617 R18 2.07652 -0.00012 0.00237 -0.00088 0.00149 2.07801 R19 2.06208 0.00028 -0.00117 0.00096 -0.00021 2.06187 R20 2.67484 0.00005 -0.00393 0.00118 -0.00276 2.67208 R21 2.07991 0.00001 0.00200 -0.00029 0.00171 2.08162 R22 2.07930 0.00004 0.00220 -0.00047 0.00173 2.08103 R23 2.06555 0.00015 0.00114 -0.00006 0.00108 2.06663 R24 2.67697 0.00030 0.00084 0.00118 0.00202 2.67899 R25 2.06380 0.00022 -0.00082 0.00093 0.00011 2.06391 R26 2.08277 -0.00006 0.00275 -0.00098 0.00177 2.08454 R27 2.07096 0.00010 -0.00204 0.00098 -0.00106 2.06990 A1 1.91920 0.00032 -0.01055 0.00778 -0.00275 1.91645 A2 1.89365 0.00045 -0.01434 0.01655 0.00223 1.89588 A3 1.92508 -0.00022 -0.00823 0.00500 -0.00322 1.92186 A4 1.92949 -0.00079 0.01521 -0.01466 0.00048 1.92998 A5 1.88437 0.00012 0.01041 -0.00826 0.00204 1.88641 A6 1.91223 0.00011 0.00792 -0.00666 0.00116 1.91339 A7 2.08221 0.00038 -0.00000 0.00018 0.00014 2.08235 A8 2.13258 -0.00021 -0.00446 0.00321 -0.00129 2.13129 A9 2.06815 -0.00017 0.00431 -0.00335 0.00093 2.06908 A10 2.12158 -0.00004 -0.00045 0.00100 0.00056 2.12214 A11 2.09044 0.00005 -0.00092 0.00004 -0.00089 2.08954 A12 2.07116 -0.00000 0.00137 -0.00103 0.00033 2.07149 A13 2.08134 0.00043 -0.00471 0.00298 -0.00170 2.07964 A14 2.08908 -0.00046 0.00462 -0.00332 0.00129 2.09038 A15 2.11274 0.00003 0.00009 0.00033 0.00041 2.11315 A16 2.08937 -0.00056 0.00541 -0.00421 0.00115 2.09052 A17 2.17501 -0.00008 0.00484 -0.00177 0.00296 2.17797 A18 2.01875 0.00064 -0.00991 0.00596 -0.00406 2.01469 A19 2.09819 0.00037 -0.00310 0.00268 -0.00039 2.09781 A20 2.06639 0.00004 -0.00600 0.00173 -0.00430 2.06209 A21 2.11860 -0.00041 0.00911 -0.00441 0.00468 2.12328 A22 2.10771 -0.00003 -0.00145 0.00090 -0.00055 2.10717 A23 2.07772 0.00028 -0.00684 0.00348 -0.00338 2.07434 A24 2.09775 -0.00025 0.00831 -0.00438 0.00390 2.10165 A25 2.06563 -0.00059 0.00858 -0.00580 0.00279 2.06842 A26 1.94930 -0.00023 0.00427 -0.00231 0.00196 1.95126 A27 1.94758 0.00016 -0.00718 0.00424 -0.00294 1.94464 A28 1.84804 0.00026 -0.00306 0.00074 -0.00232 1.84572 A29 1.90109 0.00023 -0.00366 0.00328 -0.00039 1.90070 A30 1.90961 -0.00023 0.00150 -0.00284 -0.00133 1.90828 A31 1.90719 -0.00021 0.00857 -0.00345 0.00513 1.91232 A32 2.02457 -0.00073 0.00841 -0.00696 0.00144 2.02601 A33 1.96197 -0.00012 0.00046 0.00015 0.00060 1.96257 A34 1.95926 -0.00013 -0.00009 0.00057 0.00047 1.95974 A35 1.85948 0.00006 0.00421 -0.00235 0.00185 1.86133 A36 1.88971 0.00029 -0.00608 0.00383 -0.00225 1.88745 A37 1.89856 -0.00004 0.00088 -0.00110 -0.00023 1.89833 A38 1.89290 -0.00006 0.00095 -0.00136 -0.00042 1.89248 A39 1.99739 -0.00017 0.00599 -0.00373 0.00226 1.99965 A40 1.85959 0.00022 -0.00730 0.00359 -0.00372 1.85587 A41 1.94236 -0.00010 -0.00054 0.00025 -0.00030 1.94206 A42 1.94607 0.00004 -0.00298 0.00087 -0.00212 1.94395 A43 1.90232 -0.00016 0.00303 -0.00251 0.00052 1.90283 A44 1.91137 -0.00019 0.00958 -0.00387 0.00570 1.91707 A45 1.90131 0.00018 -0.00143 0.00149 0.00005 1.90136 D1 1.27103 0.00048 0.04494 0.02593 0.07088 1.34191 D2 -1.84639 0.00052 0.05569 0.02398 0.07966 -1.76673 D3 -2.89993 -0.00001 0.04813 0.02304 0.07119 -2.82874 D4 0.26584 0.00003 0.05888 0.02109 0.07997 0.34581 D5 -0.80528 0.00027 0.04389 0.02816 0.07205 -0.73323 D6 2.36049 0.00031 0.05463 0.02622 0.08084 2.44132 D7 -2.08432 0.00026 0.02285 -0.00449 0.01835 -2.06597 D8 2.10830 -0.00000 0.03770 -0.02074 0.01703 2.12534 D9 0.01679 0.00025 0.01301 0.00113 0.01407 0.03085 D10 3.12808 -0.00030 0.08328 -0.03533 0.04795 -3.10715 D11 -1.04923 -0.00011 0.07056 -0.02422 0.04628 -1.00295 D12 1.02545 -0.00038 0.09730 -0.04753 0.04982 1.07527 D13 -3.11662 0.00010 0.00953 0.00007 0.00967 -3.10696 D14 0.02879 0.00009 0.01125 -0.00076 0.01052 0.03931 D15 0.00169 0.00006 -0.00088 0.00204 0.00117 0.00286 D16 -3.13608 0.00006 0.00084 0.00121 0.00202 -3.13406 D17 3.11347 -0.00004 -0.00802 0.00116 -0.00685 3.10662 D18 -0.03127 -0.00004 -0.01695 0.00391 -0.01299 -0.04425 D19 -0.00413 -0.00001 0.00267 -0.00082 0.00188 -0.00225 D20 3.13432 -0.00001 -0.00626 0.00193 -0.00426 3.13006 D21 0.00323 -0.00008 0.00016 -0.00239 -0.00225 0.00098 D22 -3.13306 -0.00004 -0.00046 -0.00084 -0.00134 -3.13440 D23 3.14104 -0.00007 -0.00154 -0.00156 -0.00310 3.13794 D24 0.00475 -0.00003 -0.00216 -0.00002 -0.00219 0.00256 D25 -0.00573 0.00005 -0.00122 0.00151 0.00030 -0.00543 D26 -3.13558 0.00000 -0.01889 0.00423 -0.01476 3.13284 D27 3.13048 0.00000 -0.00058 -0.00006 -0.00061 3.12987 D28 0.00063 -0.00004 -0.01825 0.00265 -0.01568 -0.01504 D29 0.00336 0.00001 0.00303 -0.00035 0.00269 0.00605 D30 -3.13923 0.00002 -0.00091 0.00054 -0.00030 -3.13953 D31 3.13423 0.00004 0.01941 -0.00287 0.01643 -3.13252 D32 -0.00836 0.00006 0.01548 -0.00199 0.01345 0.00509 D33 -0.07349 0.00018 0.12342 -0.02482 0.09855 0.02506 D34 3.07942 0.00015 0.10614 -0.02215 0.08404 -3.11973 D35 0.00164 -0.00003 -0.00379 -0.00000 -0.00381 -0.00217 D36 -3.13677 -0.00002 0.00518 -0.00280 0.00244 -3.13434 D37 -3.13892 -0.00004 0.00023 -0.00092 -0.00071 -3.13963 D38 0.00585 -0.00004 0.00920 -0.00372 0.00554 0.01138 D39 -0.98780 -0.00049 -0.05865 -0.00708 -0.06574 -1.05354 D40 1.14479 -0.00024 -0.06549 -0.00145 -0.06694 1.07784 D41 -3.06502 -0.00025 -0.06093 -0.00285 -0.06377 -3.12880 D42 -0.96983 0.00002 0.03904 -0.00532 0.03373 -0.93610 D43 1.16577 0.00021 0.03132 0.00026 0.03157 1.19734 D44 -3.04784 0.00010 0.03504 -0.00256 0.03248 -3.01536 D45 -3.07125 -0.00004 -0.01660 -0.00042 -0.01702 -3.08827 D46 -0.99959 -0.00015 -0.01769 -0.00113 -0.01882 -1.01841 D47 1.12727 0.00004 -0.02202 0.00156 -0.02045 1.10682 Item Value Threshold Converged? Maximum Force 0.001252 0.000450 NO RMS Force 0.000335 0.000300 NO Maximum Displacement 0.235444 0.001800 NO RMS Displacement 0.062857 0.001200 NO Predicted change in Energy=-9.100203D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.053883 0.091494 -0.037890 2 6 0 0.041655 0.017469 1.476537 3 6 0 1.252519 0.013507 2.170059 4 6 0 1.298214 -0.094478 3.563081 5 6 0 0.098829 -0.202431 4.278968 6 6 0 -1.126015 -0.194171 3.592696 7 6 0 -1.150287 -0.086692 2.208335 8 1 0 -2.094683 -0.073189 1.675095 9 1 0 -2.039434 -0.277409 4.173910 10 8 0 0.009796 -0.323201 5.635975 11 6 0 1.206594 -0.311670 6.396546 12 1 0 1.875644 -1.137056 6.116961 13 1 0 1.746575 0.639280 6.281188 14 1 0 0.898104 -0.432966 7.436071 15 1 0 2.254963 -0.087753 4.072257 16 1 0 2.188910 0.100461 1.621650 17 8 0 0.395355 -1.186607 -0.582988 18 6 0 1.578755 -1.237026 -1.355274 19 1 0 1.584753 -0.490158 -2.164939 20 1 0 2.482763 -1.087776 -0.744366 21 1 0 1.621643 -2.236131 -1.797919 22 8 0 -1.209936 0.489145 -0.474781 23 6 0 -1.352205 0.557258 -1.883639 24 1 0 -2.361072 0.930417 -2.072791 25 1 0 -0.621749 1.255292 -2.326349 26 1 0 -1.227563 -0.428020 -2.345664 27 1 0 0.812680 0.824101 -0.377484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516285 0.000000 3 C 2.513534 1.395414 0.000000 4 C 3.814438 2.438265 1.397948 0.000000 5 C 4.327086 2.811626 2.413530 1.400954 0.000000 6 C 3.828174 2.426185 2.779290 2.426459 1.404023 7 C 2.554859 1.402535 2.405199 2.798312 2.420992 8 H 2.752776 2.147460 3.384711 3.882871 3.407103 9 H 4.717767 3.419606 3.864842 3.398010 2.142155 10 O 5.689170 4.173487 3.697337 2.451371 1.365277 11 C 6.549294 5.066745 4.239227 2.843254 2.392324 12 H 6.535315 5.121521 4.158138 2.818279 2.721913 13 H 6.564756 5.135959 4.187728 2.850883 2.726249 14 H 7.539752 6.037586 5.296775 3.908288 3.264856 15 H 4.665854 3.412853 2.152558 1.083824 2.169054 16 H 2.704162 2.153752 1.088641 2.144876 3.394336 17 O 1.430831 2.411752 3.123183 4.381528 4.969420 18 C 2.413649 3.457686 3.754762 5.057108 5.916523 19 H 2.684440 3.987379 4.376788 5.748816 6.619267 20 H 2.790921 3.480371 3.349656 4.576450 5.630351 21 H 3.312614 4.277516 4.576241 5.782008 6.586612 22 O 1.395076 2.365713 3.644873 4.789129 4.978882 23 C 2.366603 3.677635 4.848992 6.092310 6.376547 24 H 3.267510 4.382272 5.648057 6.797341 6.905020 25 H 2.654797 4.053918 5.027186 6.339836 6.802529 26 H 2.690320 4.051987 5.170833 6.434600 6.759878 27 H 1.108066 2.163915 2.709335 4.075240 4.821399 6 7 8 9 10 6 C 0.000000 7 C 1.388738 0.000000 8 H 2.151777 1.084625 0.000000 9 H 1.085851 2.165742 2.507754 0.000000 10 O 2.341304 3.626354 4.492205 2.517752 0.000000 11 C 3.649171 4.811093 5.766056 3.934207 1.418072 12 H 4.033721 5.053402 6.051899 4.454467 2.091673 13 H 4.021742 5.050443 6.039782 4.428861 2.087839 14 H 4.350358 5.625391 6.501927 4.392610 2.010345 15 H 3.416478 3.882001 4.966489 4.299785 2.746165 16 H 3.867888 3.395506 4.287444 4.953353 4.587246 17 O 4.553661 3.374953 3.541035 5.420601 6.290439 18 C 5.734609 4.633600 4.902224 6.677128 7.223176 19 H 6.370733 5.173854 5.334602 7.304862 7.960064 20 H 5.712435 4.787449 5.276001 6.730260 6.885411 21 H 6.385762 5.324825 5.527316 7.273433 7.843477 22 O 4.125328 2.744860 2.391853 4.783931 6.284026 23 C 5.532273 4.147252 3.689624 6.153280 7.692519 24 H 5.906590 4.563831 3.889067 6.370523 8.161964 25 H 6.114763 4.758533 4.466089 6.827325 8.141811 26 H 5.943830 4.567427 4.128475 6.571656 8.077661 27 H 4.534064 3.371831 3.670281 5.482979 6.174350 11 12 13 14 15 11 C 0.000000 12 H 1.098661 0.000000 13 H 1.099634 1.788575 0.000000 14 H 1.091096 1.786443 1.789796 0.000000 15 H 2.559597 2.329320 2.380422 3.643554 0.000000 16 H 4.892283 4.673051 4.711399 5.979817 2.458712 17 O 7.080785 6.861707 7.230254 8.070070 5.131952 18 C 7.815722 7.478799 7.865383 8.854239 5.588934 19 H 8.571692 8.312218 8.522845 9.625703 6.285995 20 H 7.295449 6.888311 7.272077 8.358198 4.924612 21 H 8.427638 7.994862 8.576455 9.436180 6.282961 22 O 7.327759 7.457639 7.376084 8.238671 5.745772 23 C 8.709992 8.792002 8.733474 9.638539 6.992882 24 H 9.273656 9.449669 9.313780 10.143939 7.752811 25 H 9.049150 9.124132 8.948638 10.023224 7.142927 26 H 9.075511 9.041496 9.187340 10.010037 7.309822 27 H 6.879871 6.866865 6.726383 7.914490 4.765695 16 17 18 19 20 16 H 0.000000 17 O 3.119905 0.000000 18 C 3.320126 1.414003 0.000000 19 H 3.879703 2.098161 1.101547 0.000000 20 H 2.663886 2.095968 1.101234 1.783703 0.000000 21 H 4.180300 2.020233 1.093611 1.784513 1.780512 22 O 4.012262 2.323104 3.395840 3.409686 4.024348 23 C 5.003520 2.790470 3.476945 3.130804 4.325628 24 H 5.919465 3.781428 4.553557 4.194767 5.412999 25 H 4.981981 3.168072 3.463647 2.818031 4.198884 26 H 5.262240 2.513235 3.083956 2.818803 4.094625 27 H 2.532627 2.063816 2.406489 2.349121 2.564966 21 22 23 24 25 21 H 0.000000 22 O 4.146765 0.000000 23 C 4.080948 1.417661 0.000000 24 H 5.095548 2.018285 1.092172 0.000000 25 H 4.183549 2.088361 1.103091 1.787479 0.000000 26 H 3.418665 2.083676 1.095342 1.790155 1.789112 27 H 3.469449 2.052471 2.650743 3.599733 2.457965 26 27 26 H 0.000000 27 H 3.099054 0.000000 Stoichiometry C10H14O3 Framework group C1[X(C10H14O3)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.859324 0.038528 0.302861 2 6 0 -0.354729 -0.109352 0.186908 3 6 0 0.466696 0.958117 0.551532 4 6 0 1.857193 0.888493 0.425321 5 6 0 2.438853 -0.281270 -0.080641 6 6 0 1.623077 -1.364043 -0.445870 7 6 0 0.243529 -1.275012 -0.313521 8 1 0 -0.389595 -2.111723 -0.588255 9 1 0 2.101859 -2.258382 -0.833163 10 8 0 3.778961 -0.469770 -0.261086 11 6 0 4.665379 0.572395 0.111850 12 1 0 4.466848 1.496702 -0.447880 13 1 0 4.602185 0.787332 1.188420 14 1 0 5.665982 0.211107 -0.130546 15 1 0 2.467587 1.732878 0.723832 16 1 0 0.022997 1.869412 0.948789 17 8 0 -2.353969 0.828039 -0.783083 18 6 0 -2.992201 2.039590 -0.430651 19 1 0 -3.802176 1.890971 0.300962 20 1 0 -2.287546 2.777805 -0.016871 21 1 0 -3.419737 2.447661 -1.350802 22 8 0 -2.434496 -1.232363 0.286998 23 6 0 -3.850954 -1.239143 0.344976 24 1 0 -4.151882 -2.288433 0.380665 25 1 0 -4.216800 -0.729101 1.252072 26 1 0 -4.288948 -0.756527 -0.535374 27 1 0 -2.119851 0.553233 1.248913 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9884183 0.3715719 0.3279290 Standard basis: 6-31G(d) (6D, 7F) There are 223 symmetry adapted cartesian basis functions of A symmetry. There are 223 symmetry adapted basis functions of A symmetry. 223 basis functions, 420 primitive gaussians, 223 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 797.4554356326 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 223 RedAO= T EigKep= 4.23D-04 NBF= 223 NBsUse= 223 1.00D-06 EigRej= -1.00D+00 NBFU= 223 Initial guess from the checkpoint file: "/scratch/webmo-13362/513789/Gau-15857.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 0.000856 -0.000087 0.000712 Ang= 0.13 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -615.122040277 A.U. after 11 cycles NFock= 11 Conv=0.87D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003695085 -0.000181156 0.001241895 2 6 0.000145074 0.000429150 0.000197539 3 6 0.000508749 0.000586345 0.000780068 4 6 -0.002056467 0.000118572 -0.000213498 5 6 -0.000302776 -0.000581487 -0.000990908 6 6 0.001802921 -0.000291099 0.000042150 7 6 0.000419142 0.000020471 -0.001227704 8 1 0.000012993 -0.000168061 0.000641462 9 1 -0.000196848 0.000164796 -0.000588738 10 8 0.000278307 0.000100232 0.001072134 11 6 0.000236445 0.000731656 -0.001533693 12 1 -0.000439241 -0.000129605 0.000138112 13 1 -0.000266547 -0.000620514 0.000539950 14 1 0.000430967 0.000229523 0.000440438 15 1 0.000246396 -0.000093943 -0.000190003 16 1 -0.000285172 0.000127751 0.000277570 17 8 -0.002387704 0.000904745 0.000159723 18 6 0.001479572 0.000915439 -0.000227785 19 1 -0.000357214 -0.000412267 0.000242396 20 1 -0.000456134 -0.000336810 0.000060296 21 1 -0.000028657 0.000144679 0.000089291 22 8 -0.002272210 -0.001076380 -0.000513457 23 6 0.001112749 0.001119873 0.000268927 24 1 -0.000038727 -0.000144228 -0.000535914 25 1 -0.000526831 -0.000192857 0.000304824 26 1 -0.000465018 -0.000019578 -0.000250508 27 1 -0.000288853 -0.001345247 -0.000224569 ------------------------------------------------------------------- Cartesian Forces: Max 0.003695085 RMS 0.000835569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002122601 RMS 0.000547434 Search for a local minimum. Step number 6 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -7.85D-05 DEPred=-9.10D-05 R= 8.63D-01 TightC=F SS= 1.41D+00 RLast= 2.79D-01 DXNew= 1.3445D+00 8.3793D-01 Trust test= 8.63D-01 RLast= 2.79D-01 DXMaxT set to 8.38D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00157 0.00973 0.01394 0.01451 0.01458 Eigenvalues --- 0.01640 0.01874 0.02013 0.02703 0.02783 Eigenvalues --- 0.02821 0.02835 0.02838 0.02844 0.02856 Eigenvalues --- 0.02887 0.07072 0.07420 0.09898 0.10069 Eigenvalues --- 0.10181 0.10452 0.10514 0.10612 0.10684 Eigenvalues --- 0.15983 0.15993 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16020 Eigenvalues --- 0.16035 0.16167 0.16595 0.20487 0.21977 Eigenvalues --- 0.22521 0.23192 0.24270 0.24933 0.25019 Eigenvalues --- 0.25062 0.25863 0.27725 0.31767 0.31949 Eigenvalues --- 0.31976 0.31993 0.32008 0.32019 0.32035 Eigenvalues --- 0.32058 0.32098 0.32653 0.32966 0.33253 Eigenvalues --- 0.33321 0.33407 0.34512 0.42133 0.42623 Eigenvalues --- 0.42922 0.43136 0.44883 0.50049 0.50399 Eigenvalues --- 0.50888 0.55511 0.56399 0.56696 0.58646 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-2.48168488D-04. RFO-DIIS uses 3 points instead of 4 DidBck=T Rises=F RFO-DIIS coefs: 0.70729 0.00000 1.52527 -1.23256 Iteration 1 RMS(Cart)= 0.00863468 RMS(Int)= 0.00003549 Iteration 2 RMS(Cart)= 0.00002556 RMS(Int)= 0.00003206 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003206 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86536 -0.00065 -0.00700 0.00656 -0.00044 2.86492 R2 2.70388 -0.00163 0.00463 -0.00494 -0.00031 2.70357 R3 2.63631 0.00212 -0.00293 0.00342 0.00049 2.63680 R4 2.09394 -0.00102 0.00196 -0.00227 -0.00031 2.09363 R5 2.63695 -0.00025 0.00010 -0.00019 -0.00010 2.63685 R6 2.65041 -0.00111 0.00104 -0.00122 -0.00019 2.65022 R7 2.64174 -0.00093 0.00167 -0.00182 -0.00014 2.64159 R8 2.05723 -0.00037 -0.00006 -0.00007 -0.00013 2.05710 R9 2.64742 -0.00130 0.00199 -0.00229 -0.00030 2.64712 R10 2.04813 0.00013 -0.00170 0.00171 0.00000 2.04813 R11 2.65322 -0.00103 0.00203 -0.00219 -0.00016 2.65306 R12 2.58000 0.00061 -0.00115 0.00124 0.00009 2.58009 R13 2.62434 -0.00034 0.00036 -0.00048 -0.00012 2.62421 R14 2.05196 -0.00016 -0.00103 0.00094 -0.00009 2.05187 R15 2.04964 -0.00033 0.00087 -0.00096 -0.00008 2.04956 R16 2.67977 -0.00025 0.00129 -0.00130 -0.00000 2.67977 R17 2.07617 -0.00021 -0.00006 -0.00001 -0.00006 2.07611 R18 2.07801 -0.00072 0.00075 -0.00099 -0.00024 2.07777 R19 2.06187 0.00027 -0.00079 0.00087 0.00008 2.06196 R20 2.67208 0.00043 -0.00107 0.00111 0.00004 2.67211 R21 2.08162 -0.00046 0.00027 -0.00041 -0.00015 2.08148 R22 2.08103 -0.00039 0.00045 -0.00056 -0.00011 2.08092 R23 2.06663 -0.00017 0.00011 -0.00016 -0.00005 2.06658 R24 2.67899 0.00024 -0.00099 0.00109 0.00010 2.67909 R25 2.06391 0.00008 -0.00078 0.00079 0.00001 2.06392 R26 2.08454 -0.00059 0.00088 -0.00106 -0.00018 2.08436 R27 2.06990 0.00007 -0.00088 0.00086 -0.00002 2.06988 A1 1.91645 0.00076 -0.00707 0.00715 0.00010 1.91656 A2 1.89588 0.00003 -0.01510 0.01477 -0.00031 1.89557 A3 1.92186 -0.00007 -0.00468 0.00475 0.00009 1.92195 A4 1.92998 -0.00098 0.01301 -0.01344 -0.00051 1.92947 A5 1.88641 -0.00014 0.00781 -0.00769 0.00001 1.88642 A6 1.91339 0.00041 0.00644 -0.00570 0.00063 1.91402 A7 2.08235 0.00085 0.00007 0.00039 0.00043 2.08278 A8 2.13129 -0.00062 -0.00310 0.00267 -0.00045 2.13084 A9 2.06908 -0.00023 0.00304 -0.00301 0.00002 2.06910 A10 2.12214 -0.00020 -0.00097 0.00084 -0.00012 2.12202 A11 2.08954 0.00019 0.00001 0.00009 0.00010 2.08964 A12 2.07149 0.00001 0.00095 -0.00092 0.00002 2.07151 A13 2.07964 0.00068 -0.00253 0.00273 0.00022 2.07986 A14 2.09038 -0.00062 0.00274 -0.00295 -0.00022 2.09015 A15 2.11315 -0.00006 -0.00020 0.00021 0.00000 2.11315 A16 2.09052 -0.00062 0.00361 -0.00377 -0.00020 2.09032 A17 2.17797 -0.00083 0.00167 -0.00198 -0.00038 2.17759 A18 2.01469 0.00144 -0.00511 0.00576 0.00058 2.01527 A19 2.09781 0.00045 -0.00228 0.00240 0.00014 2.09794 A20 2.06209 0.00040 -0.00151 0.00178 0.00025 2.06234 A21 2.12328 -0.00085 0.00380 -0.00418 -0.00039 2.12289 A22 2.10717 -0.00008 -0.00086 0.00080 -0.00006 2.10711 A23 2.07434 0.00062 -0.00297 0.00330 0.00030 2.07464 A24 2.10165 -0.00054 0.00386 -0.00408 -0.00024 2.10140 A25 2.06842 -0.00152 0.00503 -0.00565 -0.00062 2.06780 A26 1.95126 -0.00051 0.00197 -0.00226 -0.00029 1.95097 A27 1.94464 0.00054 -0.00372 0.00398 0.00026 1.94490 A28 1.84572 0.00067 -0.00054 0.00102 0.00048 1.84620 A29 1.90070 0.00019 -0.00276 0.00284 0.00008 1.90078 A30 1.90828 -0.00026 0.00233 -0.00252 -0.00019 1.90809 A31 1.91232 -0.00065 0.00301 -0.00336 -0.00035 1.91197 A32 2.02601 -0.00118 0.00606 -0.00646 -0.00040 2.02561 A33 1.96257 -0.00023 -0.00020 0.00005 -0.00016 1.96242 A34 1.95974 -0.00027 -0.00059 0.00038 -0.00022 1.95952 A35 1.86133 -0.00006 0.00219 -0.00218 0.00000 1.86133 A36 1.88745 0.00054 -0.00325 0.00362 0.00037 1.88783 A37 1.89833 0.00002 0.00095 -0.00093 0.00001 1.89834 A38 1.89248 -0.00000 0.00116 -0.00116 -0.00001 1.89247 A39 1.99965 -0.00010 0.00336 -0.00320 0.00016 1.99981 A40 1.85587 0.00061 -0.00319 0.00349 0.00029 1.85616 A41 1.94206 -0.00017 -0.00029 0.00019 -0.00011 1.94196 A42 1.94395 0.00036 -0.00073 0.00099 0.00025 1.94420 A43 1.90283 -0.00030 0.00215 -0.00232 -0.00019 1.90265 A44 1.91707 -0.00066 0.00341 -0.00378 -0.00038 1.91669 A45 1.90136 0.00013 -0.00116 0.00127 0.00011 1.90146 D1 1.34191 0.00068 -0.01608 0.02669 0.01062 1.35253 D2 -1.76673 0.00069 -0.01393 0.02479 0.01086 -1.75587 D3 -2.82874 -0.00004 -0.01394 0.02379 0.00986 -2.81888 D4 0.34581 -0.00003 -0.01178 0.02189 0.01010 0.35591 D5 -0.73323 0.00043 -0.01832 0.02881 0.01049 -0.72274 D6 2.44132 0.00044 -0.01617 0.02691 0.01073 2.45205 D7 -2.06597 0.00023 0.00623 -0.00254 0.00369 -2.06228 D8 2.12534 0.00033 0.02122 -0.01697 0.00433 2.12967 D9 0.03085 0.00050 0.00117 0.00277 0.00386 0.03471 D10 -3.10715 -0.00078 0.03064 -0.03527 -0.00463 -3.11178 D11 -1.00295 -0.00043 0.02036 -0.02532 -0.00502 -1.00797 D12 1.07527 -0.00095 0.04169 -0.04668 -0.00493 1.07034 D13 -3.10696 0.00011 0.00049 0.00006 0.00061 -3.10634 D14 0.03931 0.00011 0.00129 -0.00064 0.00068 0.04000 D15 0.00286 0.00009 -0.00162 0.00199 0.00038 0.00323 D16 -3.13406 0.00009 -0.00082 0.00130 0.00045 -3.13361 D17 3.10662 -0.00005 -0.00141 0.00092 -0.00048 3.10614 D18 -0.04425 0.00001 -0.00404 0.00358 -0.00041 -0.04466 D19 -0.00225 -0.00006 0.00074 -0.00102 -0.00025 -0.00251 D20 3.13006 -0.00001 -0.00189 0.00163 -0.00019 3.12987 D21 0.00098 -0.00007 0.00186 -0.00206 -0.00022 0.00076 D22 -3.13440 -0.00001 0.00065 -0.00063 -0.00002 -3.13442 D23 3.13794 -0.00007 0.00107 -0.00137 -0.00029 3.13765 D24 0.00256 -0.00002 -0.00014 0.00006 -0.00009 0.00248 D25 -0.00543 0.00002 -0.00122 0.00115 -0.00006 -0.00548 D26 3.13284 0.00028 -0.00387 0.00500 0.00104 3.13389 D27 3.12987 -0.00004 0.00001 -0.00031 -0.00027 3.12960 D28 -0.01504 0.00022 -0.00264 0.00354 0.00083 -0.01422 D29 0.00605 0.00001 0.00039 -0.00022 0.00017 0.00623 D30 -3.13953 0.00010 -0.00041 0.00089 0.00055 -3.13897 D31 -3.13252 -0.00022 0.00298 -0.00371 -0.00082 -3.13334 D32 0.00509 -0.00013 0.00219 -0.00260 -0.00044 0.00465 D33 0.02506 -0.00046 0.02502 -0.02522 -0.00025 0.02481 D34 -3.11973 -0.00022 0.02228 -0.02153 0.00080 -3.11892 D35 -0.00217 0.00001 -0.00016 0.00015 -0.00002 -0.00219 D36 -3.13434 -0.00005 0.00243 -0.00258 -0.00009 -3.13442 D37 -3.13963 -0.00009 0.00062 -0.00102 -0.00041 -3.14005 D38 0.01138 -0.00015 0.00322 -0.00375 -0.00048 0.01090 D39 -1.05354 -0.00033 0.00281 -0.00543 -0.00263 -1.05617 D40 1.07784 -0.00007 -0.00203 -0.00051 -0.00254 1.07530 D41 -3.12880 -0.00015 -0.00076 -0.00178 -0.00254 -3.13133 D42 -0.93610 -0.00014 0.00613 -0.00542 0.00072 -0.93539 D43 1.19734 0.00019 0.00126 -0.00034 0.00092 1.19826 D44 -3.01536 0.00000 0.00370 -0.00291 0.00079 -3.01457 D45 -3.08827 -0.00001 -0.00020 0.00011 -0.00009 -3.08836 D46 -1.01841 -0.00010 0.00029 -0.00049 -0.00020 -1.01861 D47 1.10682 0.00020 -0.00193 0.00197 0.00004 1.10686 Item Value Threshold Converged? Maximum Force 0.002123 0.000450 NO RMS Force 0.000547 0.000300 NO Maximum Displacement 0.030201 0.001800 NO RMS Displacement 0.008637 0.001200 NO Predicted change in Energy=-4.596337D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.054087 0.090047 -0.038297 2 6 0 0.042027 0.015608 1.475877 3 6 0 1.252416 0.018909 2.170126 4 6 0 1.297771 -0.089865 3.563020 5 6 0 0.098857 -0.205823 4.278136 6 6 0 -1.125466 -0.204573 3.591054 7 6 0 -1.149621 -0.096330 2.206815 8 1 0 -2.093872 -0.088348 1.673298 9 1 0 -2.038885 -0.293390 4.171347 10 8 0 0.010363 -0.327006 5.635189 11 6 0 1.207388 -0.307450 6.395238 12 1 0 1.880368 -1.130092 6.117136 13 1 0 1.742478 0.645843 6.277647 14 1 0 0.900444 -0.427940 7.435362 15 1 0 2.254196 -0.077375 4.072699 16 1 0 2.188557 0.112377 1.622501 17 8 0 0.389644 -1.189184 -0.583982 18 6 0 1.575098 -1.244988 -1.352775 19 1 0 1.587829 -0.496474 -2.160736 20 1 0 2.477924 -1.102555 -0.738606 21 1 0 1.613399 -2.243352 -1.797445 22 8 0 -1.208752 0.492590 -0.474362 23 6 0 -1.350048 0.567562 -1.883023 24 1 0 -2.357958 0.943737 -2.071335 25 1 0 -0.617938 1.266131 -2.321900 26 1 0 -1.227411 -0.415720 -2.349791 27 1 0 0.815796 0.819351 -0.377949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516050 0.000000 3 C 2.513600 1.395362 0.000000 4 C 3.814263 2.438070 1.397871 0.000000 5 C 4.326792 2.811568 2.413485 1.400797 0.000000 6 C 3.827575 2.426003 2.779083 2.426112 1.403941 7 C 2.554246 1.402435 2.405079 2.798046 2.420962 8 H 2.752292 2.147521 3.384669 3.882563 3.406910 9 H 4.716848 3.419245 3.864593 3.397758 2.142198 10 O 5.688962 4.173520 3.697164 2.451029 1.365325 11 C 6.548166 5.065822 4.237938 2.842001 2.391922 12 H 6.535548 5.121856 4.158535 2.818687 2.722127 13 H 6.561305 5.132810 4.183891 2.847496 2.724862 14 H 7.539244 6.037307 5.295873 3.907325 3.264958 15 H 4.665705 3.412598 2.152352 1.083825 2.168914 16 H 2.704572 2.153707 1.088572 2.144765 3.394185 17 O 1.430666 2.411510 3.128734 4.385297 4.969079 18 C 2.413224 3.455529 3.756646 5.057298 5.913232 19 H 2.683490 3.984556 4.374298 5.745507 6.615178 20 H 2.790649 3.476754 3.349667 4.574088 5.624214 21 H 3.312221 4.276301 4.581458 5.785475 6.584683 22 O 1.395333 2.365457 3.643492 4.787730 4.978338 23 C 2.366987 3.677598 4.847871 6.091185 6.376309 24 H 3.268026 4.382244 5.646246 6.795487 6.904579 25 H 2.655115 4.052464 5.023154 6.335688 6.800067 26 H 2.690918 4.053794 5.173789 6.437706 6.762577 27 H 1.107903 2.163653 2.706295 4.073109 4.821215 6 7 8 9 10 6 C 0.000000 7 C 1.388675 0.000000 8 H 2.151535 1.084580 0.000000 9 H 1.085801 2.165412 2.507053 0.000000 10 O 2.341706 3.626641 4.492365 2.518607 0.000000 11 C 3.649142 4.810712 5.765677 3.934994 1.418071 12 H 4.033945 5.053722 6.052066 4.454964 2.091444 13 H 4.020708 5.048439 6.037934 4.429150 2.087920 14 H 4.351196 5.625872 6.502509 4.394491 2.010734 15 H 3.416178 3.881733 4.966180 4.299644 2.745629 16 H 3.867609 3.395351 4.287431 4.953032 4.586857 17 O 4.549279 3.369305 3.531998 5.414181 6.290096 18 C 5.728608 4.627547 4.894515 6.669508 7.219608 19 H 6.366338 5.170034 5.331164 7.299971 7.955726 20 H 5.704099 4.779861 5.267563 6.720413 6.878633 21 H 6.379179 5.317714 5.516699 7.264159 7.841312 22 O 4.125600 2.745730 2.394446 4.784297 6.283677 23 C 5.532824 4.148216 3.692007 6.153952 7.692495 24 H 5.907647 4.565565 3.893227 6.372077 8.161755 25 H 6.114211 4.759017 4.469296 6.827404 8.139294 26 H 5.945469 4.568448 4.128338 6.572571 8.080833 27 H 4.535405 3.373772 3.673922 5.484842 6.174196 11 12 13 14 15 11 C 0.000000 12 H 1.098628 0.000000 13 H 1.099507 1.788497 0.000000 14 H 1.091141 1.786334 1.789506 0.000000 15 H 2.557915 2.329738 2.376278 3.641845 0.000000 16 H 4.890600 4.673377 4.706800 5.978338 2.458412 17 O 7.082068 6.865182 7.230453 8.071573 5.137836 18 C 7.813188 7.477029 7.862990 8.851784 5.591088 19 H 8.566514 8.307238 8.516755 9.620929 6.282945 20 H 7.289594 6.881789 7.268121 8.352083 4.924399 21 H 8.428086 7.996950 8.577368 9.436565 6.289728 22 O 7.325926 7.458123 7.370405 8.237706 5.743921 23 C 8.708371 8.793187 8.727335 9.637843 6.991219 24 H 9.271463 9.450673 9.306333 10.142779 7.750083 25 H 9.044140 9.121443 8.939157 10.018957 7.137581 26 H 9.078298 9.047511 9.185850 10.013846 7.313306 27 H 6.877434 6.864384 6.722040 7.912694 4.762498 16 17 18 19 20 16 H 0.000000 17 O 3.130290 0.000000 18 C 3.327317 1.414022 0.000000 19 H 3.878718 2.098010 1.101469 0.000000 20 H 2.671070 2.095788 1.101175 1.783833 0.000000 21 H 4.192409 2.020232 1.093586 1.784437 1.780439 22 O 4.010374 2.322768 3.397147 3.412180 4.025655 23 C 5.001761 2.792883 3.481807 3.136944 4.330399 24 H 5.916619 3.782974 4.558045 4.201361 5.417494 25 H 4.976530 3.172405 3.471935 2.828102 4.207358 26 H 5.265626 2.516186 3.088007 2.822737 4.098435 27 H 2.527071 2.063558 2.405893 2.346436 2.566412 21 22 23 24 25 21 H 0.000000 22 O 4.147345 0.000000 23 C 4.085411 1.417713 0.000000 24 H 5.099434 2.018547 1.092178 0.000000 25 H 4.191705 2.088258 1.102994 1.787286 0.000000 26 H 3.422795 2.083893 1.095334 1.789915 1.789095 27 H 3.468615 2.053012 2.649438 3.599408 2.456450 26 27 26 H 0.000000 27 H 3.096490 0.000000 Stoichiometry C10H14O3 Framework group C1[X(C10H14O3)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.859428 0.039884 0.302141 2 6 0 -0.355114 -0.108273 0.185969 3 6 0 0.467335 0.955860 0.557767 4 6 0 1.857659 0.885640 0.430832 5 6 0 2.438230 -0.281091 -0.082888 6 6 0 1.621343 -1.360558 -0.455039 7 6 0 0.241946 -1.271139 -0.322053 8 1 0 -0.391715 -2.105545 -0.602328 9 1 0 2.098920 -2.253071 -0.847855 10 8 0 3.778386 -0.469459 -0.263473 11 6 0 4.664645 0.569887 0.117617 12 1 0 4.468448 1.497136 -0.437991 13 1 0 4.598650 0.779352 1.194968 14 1 0 5.665879 0.209396 -0.123555 15 1 0 2.468795 1.727449 0.735050 16 1 0 0.024678 1.864789 0.961364 17 8 0 -2.354842 0.824849 -0.786527 18 6 0 -2.988860 2.039839 -0.438273 19 1 0 -3.796560 1.896928 0.296867 20 1 0 -2.280771 2.778343 -0.031078 21 1 0 -3.418642 2.444078 -1.359038 22 8 0 -2.434247 -1.231496 0.290687 23 6 0 -3.850467 -1.239009 0.355308 24 1 0 -4.150927 -2.288342 0.393730 25 1 0 -4.212210 -0.728156 1.263475 26 1 0 -4.293108 -0.757919 -0.523541 27 1 0 -2.119555 0.558172 1.246154 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9871101 0.3715274 0.3281774 Standard basis: 6-31G(d) (6D, 7F) There are 223 symmetry adapted cartesian basis functions of A symmetry. There are 223 symmetry adapted basis functions of A symmetry. 223 basis functions, 420 primitive gaussians, 223 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 797.4756304904 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 223 RedAO= T EigKep= 4.23D-04 NBF= 223 NBsUse= 223 1.00D-06 EigRej= -1.00D+00 NBFU= 223 Initial guess from the checkpoint file: "/scratch/webmo-13362/513789/Gau-15857.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000131 -0.000026 0.000123 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -615.122091201 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003447012 -0.000218110 0.001236299 2 6 0.000208239 0.000503918 0.000166279 3 6 0.000460104 0.000564142 0.000730157 4 6 -0.001904429 0.000088551 -0.000197882 5 6 -0.000258965 -0.000497042 -0.000919058 6 6 0.001688835 -0.000295930 0.000073131 7 6 0.000386872 -0.000042210 -0.001143540 8 1 -0.000008283 -0.000148877 0.000601581 9 1 -0.000214785 0.000151863 -0.000541372 10 8 0.000255170 0.000112106 0.001046970 11 6 0.000205286 0.000639134 -0.001433149 12 1 -0.000399770 -0.000132103 0.000132866 13 1 -0.000246521 -0.000551844 0.000511528 14 1 0.000377407 0.000216703 0.000397204 15 1 0.000239111 -0.000093113 -0.000194047 16 1 -0.000244145 0.000137832 0.000241906 17 8 -0.002380624 0.000870974 -0.000010364 18 6 0.001431599 0.000820773 -0.000149068 19 1 -0.000344219 -0.000368334 0.000211726 20 1 -0.000412931 -0.000316182 0.000055610 21 1 -0.000020757 0.000128056 0.000080241 22 8 -0.002119470 -0.001016413 -0.000495268 23 6 0.001108809 0.001058129 0.000301305 24 1 -0.000046850 -0.000137825 -0.000496547 25 1 -0.000478601 -0.000175993 0.000280025 26 1 -0.000433196 -0.000053918 -0.000240596 27 1 -0.000294897 -0.001244287 -0.000245937 ------------------------------------------------------------------- Cartesian Forces: Max 0.003447012 RMS 0.000789165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001892170 RMS 0.000505469 Search for a local minimum. Step number 7 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -5.09D-05 DEPred=-4.60D-05 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 2.84D-02 DXNew= 1.4092D+00 8.5168D-02 Trust test= 1.11D+00 RLast= 2.84D-02 DXMaxT set to 8.38D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00021 0.00644 0.01137 0.01447 0.01459 Eigenvalues --- 0.01703 0.01775 0.01958 0.02759 0.02792 Eigenvalues --- 0.02813 0.02822 0.02840 0.02847 0.02854 Eigenvalues --- 0.02889 0.07195 0.07368 0.09909 0.10070 Eigenvalues --- 0.10096 0.10494 0.10515 0.10605 0.10683 Eigenvalues --- 0.15667 0.15992 0.15994 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16017 Eigenvalues --- 0.16020 0.16155 0.16492 0.19947 0.21944 Eigenvalues --- 0.22567 0.23235 0.24177 0.24586 0.24937 Eigenvalues --- 0.25059 0.26627 0.29631 0.31724 0.31936 Eigenvalues --- 0.31964 0.31982 0.31995 0.32024 0.32037 Eigenvalues --- 0.32056 0.32097 0.32703 0.33222 0.33266 Eigenvalues --- 0.33391 0.34201 0.35728 0.41986 0.42679 Eigenvalues --- 0.43088 0.44004 0.48361 0.49807 0.50436 Eigenvalues --- 0.50970 0.55479 0.56517 0.56679 0.66053 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 RFO step: Lambda=-1.44023619D-03. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=F Rises=F En-DIIS coefs: 0.85359 0.00000 0.14641 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.17504921 RMS(Int)= 0.02134832 Iteration 2 RMS(Cart)= 0.06866747 RMS(Int)= 0.00101781 Iteration 3 RMS(Cart)= 0.00175037 RMS(Int)= 0.00003023 Iteration 4 RMS(Cart)= 0.00000129 RMS(Int)= 0.00003023 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86492 -0.00056 -0.00001 -0.01071 -0.01072 2.85420 R2 2.70357 -0.00149 -0.00066 -0.00657 -0.00723 2.69634 R3 2.63680 0.00189 0.00055 0.00997 0.01052 2.64732 R4 2.09363 -0.00095 -0.00035 -0.00765 -0.00800 2.08563 R5 2.63685 -0.00021 0.00043 -0.00284 -0.00242 2.63443 R6 2.65022 -0.00099 -0.00024 -0.00384 -0.00408 2.64614 R7 2.64159 -0.00082 -0.00019 -0.00268 -0.00287 2.63872 R8 2.05710 -0.00032 -0.00022 -0.00207 -0.00229 2.05481 R9 2.64712 -0.00115 0.00020 -0.00704 -0.00684 2.64028 R10 2.04813 0.00012 -0.00008 0.00018 0.00010 2.04824 R11 2.65306 -0.00095 -0.00037 -0.00362 -0.00398 2.64908 R12 2.58009 0.00061 0.00020 0.00338 0.00358 2.58367 R13 2.62421 -0.00029 0.00050 -0.00345 -0.00295 2.62127 R14 2.05187 -0.00012 -0.00015 -0.00114 -0.00129 2.05058 R15 2.04956 -0.00029 -0.00023 -0.00121 -0.00144 2.04812 R16 2.67977 -0.00026 0.00003 -0.00079 -0.00077 2.67900 R17 2.07611 -0.00018 -0.00021 -0.00092 -0.00113 2.07498 R18 2.07777 -0.00065 -0.00018 -0.00532 -0.00551 2.07226 R19 2.06196 0.00025 0.00002 0.00211 0.00213 2.06409 R20 2.67211 0.00043 0.00040 0.00131 0.00171 2.67382 R21 2.08148 -0.00041 -0.00023 -0.00288 -0.00311 2.07837 R22 2.08092 -0.00035 -0.00024 -0.00217 -0.00240 2.07851 R23 2.06658 -0.00015 -0.00015 -0.00073 -0.00088 2.06569 R24 2.67909 0.00018 -0.00031 0.00163 0.00132 2.68041 R25 2.06392 0.00008 -0.00002 0.00063 0.00061 2.06453 R26 2.08436 -0.00054 -0.00023 -0.00410 -0.00433 2.08003 R27 2.06988 0.00010 0.00016 0.00083 0.00099 2.07087 A1 1.91656 0.00080 0.00039 0.00903 0.00934 1.92589 A2 1.89557 0.00010 -0.00028 -0.00411 -0.00440 1.89117 A3 1.92195 -0.00010 0.00046 0.00201 0.00243 1.92438 A4 1.92947 -0.00105 0.00000 -0.02221 -0.02219 1.90728 A5 1.88642 -0.00011 -0.00030 0.00300 0.00269 1.88911 A6 1.91402 0.00036 -0.00026 0.01235 0.01210 1.92612 A7 2.08278 0.00082 -0.00008 0.01322 0.01310 2.09588 A8 2.13084 -0.00058 0.00025 -0.01325 -0.01302 2.11783 A9 2.06910 -0.00024 -0.00014 -0.00044 -0.00060 2.06849 A10 2.12202 -0.00018 -0.00006 -0.00287 -0.00293 2.11909 A11 2.08964 0.00017 0.00012 0.00200 0.00212 2.09176 A12 2.07151 0.00001 -0.00005 0.00085 0.00080 2.07231 A13 2.07986 0.00064 0.00022 0.00617 0.00640 2.08626 A14 2.09015 -0.00060 -0.00016 -0.00766 -0.00783 2.08232 A15 2.11315 -0.00004 -0.00006 0.00146 0.00139 2.11454 A16 2.09032 -0.00059 -0.00014 -0.00605 -0.00621 2.08411 A17 2.17759 -0.00068 -0.00038 -0.00502 -0.00545 2.17214 A18 2.01527 0.00127 0.00051 0.01110 0.01155 2.02682 A19 2.09794 0.00042 0.00004 0.00401 0.00405 2.10200 A20 2.06234 0.00038 0.00059 0.00671 0.00727 2.06962 A21 2.12289 -0.00080 -0.00063 -0.01069 -0.01134 2.11155 A22 2.10711 -0.00006 0.00009 -0.00084 -0.00074 2.10636 A23 2.07464 0.00058 0.00045 0.00818 0.00862 2.08326 A24 2.10140 -0.00052 -0.00054 -0.00733 -0.00787 2.09353 A25 2.06780 -0.00131 -0.00032 -0.01103 -0.01134 2.05645 A26 1.95097 -0.00045 -0.00024 -0.00546 -0.00570 1.94526 A27 1.94490 0.00050 0.00039 0.00639 0.00678 1.95168 A28 1.84620 0.00058 0.00027 0.00851 0.00877 1.85497 A29 1.90078 0.00019 0.00004 0.00403 0.00408 1.90486 A30 1.90809 -0.00024 0.00022 -0.00499 -0.00476 1.90333 A31 1.91197 -0.00060 -0.00070 -0.00892 -0.00963 1.90233 A32 2.02561 -0.00110 -0.00015 -0.01000 -0.01016 2.01546 A33 1.96242 -0.00023 -0.00007 -0.00544 -0.00551 1.95691 A34 1.95952 -0.00024 -0.00004 -0.00482 -0.00486 1.95465 A35 1.86133 -0.00005 -0.00027 0.00097 0.00069 1.86203 A36 1.88783 0.00051 0.00028 0.00997 0.01024 1.89806 A37 1.89834 0.00002 0.00003 0.00022 0.00024 1.89858 A38 1.89247 -0.00001 0.00006 -0.00090 -0.00084 1.89163 A39 1.99981 -0.00028 -0.00036 -0.00452 -0.00488 1.99494 A40 1.85616 0.00056 0.00050 0.00664 0.00714 1.86330 A41 1.94196 -0.00015 0.00006 -0.00252 -0.00246 1.93949 A42 1.94420 0.00032 0.00027 0.00507 0.00534 1.94955 A43 1.90265 -0.00027 -0.00005 -0.00360 -0.00365 1.89900 A44 1.91669 -0.00061 -0.00078 -0.00951 -0.01029 1.90640 A45 1.90146 0.00013 -0.00002 0.00351 0.00348 1.90494 D1 1.35253 0.00070 -0.01193 0.30167 0.28975 1.64228 D2 -1.75587 0.00073 -0.01325 0.31815 0.30493 -1.45094 D3 -2.81888 -0.00003 -0.01187 0.27740 0.26552 -2.55336 D4 0.35591 -0.00001 -0.01319 0.29389 0.28069 0.63661 D5 -0.72274 0.00041 -0.01209 0.29117 0.27907 -0.44367 D6 2.45205 0.00043 -0.01341 0.30766 0.29424 2.74629 D7 -2.06228 0.00027 -0.00323 0.13616 0.13291 -1.92937 D8 2.12967 0.00030 -0.00313 0.14948 0.14637 2.27604 D9 0.03471 0.00056 -0.00263 0.14571 0.14309 0.17781 D10 -3.11178 -0.00075 -0.00634 -0.10314 -0.10954 3.06186 D11 -1.00797 -0.00035 -0.00604 -0.10822 -0.11417 -1.12214 D12 1.07034 -0.00091 -0.00657 -0.11048 -0.11709 0.95325 D13 -3.10634 0.00011 -0.00151 0.02430 0.02290 -3.08345 D14 0.04000 0.00012 -0.00164 0.02764 0.02607 0.06607 D15 0.00323 0.00008 -0.00023 0.00815 0.00790 0.01113 D16 -3.13361 0.00009 -0.00036 0.01149 0.01108 -3.12254 D17 3.10614 -0.00006 0.00107 -0.02006 -0.01888 3.08726 D18 -0.04466 -0.00001 0.00196 -0.02008 -0.01802 -0.06269 D19 -0.00251 -0.00005 -0.00024 -0.00395 -0.00420 -0.00670 D20 3.12987 -0.00000 0.00065 -0.00397 -0.00334 3.12653 D21 0.00076 -0.00007 0.00036 -0.00767 -0.00732 -0.00656 D22 -3.13442 -0.00002 0.00020 -0.00276 -0.00260 -3.13701 D23 3.13765 -0.00007 0.00050 -0.01098 -0.01045 3.12719 D24 0.00248 -0.00002 0.00033 -0.00607 -0.00574 -0.00326 D25 -0.00548 0.00003 -0.00004 0.00295 0.00293 -0.00255 D26 3.13389 0.00025 0.00201 0.02003 0.02198 -3.12732 D27 3.12960 -0.00003 0.00013 -0.00206 -0.00191 3.12769 D28 -0.01422 0.00020 0.00217 0.01502 0.01713 0.00292 D29 0.00623 0.00000 -0.00042 0.00108 0.00066 0.00688 D30 -3.13897 0.00009 -0.00004 0.01112 0.01117 -3.12780 D31 -3.13334 -0.00020 -0.00229 -0.01444 -0.01682 3.13303 D32 0.00465 -0.00011 -0.00190 -0.00440 -0.00631 -0.00166 D33 0.02481 -0.00043 -0.01439 0.00804 -0.00639 0.01841 D34 -3.11892 -0.00022 -0.01242 0.02444 0.01206 -3.10686 D35 -0.00219 0.00001 0.00056 -0.00059 -0.00002 -0.00221 D36 -3.13442 -0.00004 -0.00034 -0.00065 -0.00097 -3.13539 D37 -3.14005 -0.00008 0.00016 -0.01102 -0.01082 3.13231 D38 0.01090 -0.00014 -0.00074 -0.01108 -0.01178 -0.00088 D39 -1.05617 -0.00032 0.01001 -0.07323 -0.06322 -1.11939 D40 1.07530 -0.00004 0.01017 -0.06733 -0.05717 1.01813 D41 -3.13133 -0.00014 0.00971 -0.06945 -0.05973 3.09213 D42 -0.93539 -0.00013 -0.00504 0.02408 0.01903 -0.91635 D43 1.19826 0.00018 -0.00476 0.02951 0.02476 1.22301 D44 -3.01457 0.00000 -0.00487 0.02631 0.02143 -2.99313 D45 -3.08836 -0.00002 0.00251 -0.00518 -0.00267 -3.09103 D46 -1.01861 -0.00009 0.00278 -0.00689 -0.00411 -1.02272 D47 1.10686 0.00019 0.00299 -0.00061 0.00238 1.10924 Item Value Threshold Converged? Maximum Force 0.001892 0.000450 NO RMS Force 0.000505 0.000300 NO Maximum Displacement 0.824636 0.001800 NO RMS Displacement 0.233581 0.001200 NO Predicted change in Energy=-1.153360D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050112 0.067482 -0.055898 2 6 0 0.050576 -0.015369 1.452207 3 6 0 1.233495 0.183246 2.162643 4 6 0 1.280303 0.045533 3.551398 5 6 0 0.117840 -0.290822 4.249718 6 6 0 -1.078272 -0.481657 3.544001 7 6 0 -1.109027 -0.346573 2.163823 8 1 0 -2.039350 -0.490221 1.626677 9 1 0 -1.975787 -0.729769 4.101127 10 8 0 0.045561 -0.435454 5.607343 11 6 0 1.224723 -0.208078 6.360770 12 1 0 2.005215 -0.940619 6.116046 13 1 0 1.619237 0.803192 6.205180 14 1 0 0.944473 -0.322808 7.410220 15 1 0 2.217484 0.212109 4.069801 16 1 0 2.142738 0.458637 1.633693 17 8 0 0.218763 -1.230435 -0.624088 18 6 0 1.457440 -1.455926 -1.269725 19 1 0 1.682692 -0.680242 -2.016175 20 1 0 2.290962 -1.510703 -0.554165 21 1 0 1.375505 -2.420224 -1.777981 22 8 0 -1.179682 0.596696 -0.468282 23 6 0 -1.278018 0.825242 -1.864704 24 1 0 -2.254649 1.281984 -2.041160 25 1 0 -0.494972 1.517729 -2.209449 26 1 0 -1.208113 -0.108502 -2.434032 27 1 0 0.879443 0.707245 -0.403745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510379 0.000000 3 C 2.517086 1.394082 0.000000 4 C 3.811356 2.433627 1.396351 0.000000 5 C 4.321029 2.811843 2.413567 1.397178 0.000000 6 C 3.812358 2.422256 2.773898 2.416787 1.401833 7 C 2.538150 1.400275 2.401691 2.790701 2.420592 8 H 2.740063 2.150283 3.384130 3.874491 3.401995 9 H 4.692625 3.410760 3.858860 3.391963 2.144301 10 O 5.685531 4.176320 3.695935 2.445986 1.367220 11 C 6.529110 5.050718 4.216335 2.821344 2.385075 12 H 6.552219 5.140826 4.181867 2.841726 2.732691 13 H 6.496500 5.071635 4.107947 2.780554 2.697201 14 H 7.529617 6.032536 5.279838 3.890882 3.266975 15 H 4.662596 3.405735 2.146233 1.083880 2.166521 16 H 2.717867 2.152850 1.087360 2.142905 3.391974 17 O 1.426840 2.411571 3.285429 4.493289 4.964578 18 C 2.403065 3.385763 3.810274 5.052622 5.797952 19 H 2.658401 3.890442 4.290677 5.629079 6.470071 20 H 2.785740 3.358703 3.371757 4.505435 5.411826 21 H 3.303168 4.239444 4.725118 5.872929 6.515307 22 O 1.400900 2.361448 3.593902 4.744801 4.973004 23 C 2.368525 3.670652 4.789508 6.040456 6.370256 24 H 3.275394 4.381872 5.571924 6.730632 6.904894 25 H 2.652945 4.006961 4.887088 6.205346 6.735519 26 H 2.696224 4.086053 5.213060 6.483927 6.816443 27 H 1.103669 2.157255 2.643157 4.030100 4.819844 6 7 8 9 10 6 C 0.000000 7 C 1.387114 0.000000 8 H 2.144732 1.083818 0.000000 9 H 1.085118 2.156678 2.486830 0.000000 10 O 2.350003 3.633016 4.493946 2.537943 0.000000 11 C 3.648674 4.804158 5.757206 3.952394 1.417666 12 H 4.041528 5.066701 6.059356 4.466848 2.086675 13 H 4.001157 5.009785 6.001738 4.438604 2.090002 14 H 4.366278 5.634014 6.510038 4.432114 2.017697 15 H 3.408780 3.874345 4.958100 4.297863 2.738726 16 H 3.861131 3.391663 4.288385 4.945987 4.581206 17 O 4.428988 3.211959 3.273062 5.233963 6.284324 18 C 5.527296 4.427942 4.642120 6.415637 7.094282 19 H 6.211112 5.037600 5.211533 7.127994 7.801163 20 H 5.404224 4.505838 4.954701 6.362919 6.645462 21 H 6.172726 5.100073 5.194020 6.975149 7.762156 22 O 4.155905 2.796914 2.511827 4.824188 6.283293 23 C 5.567941 4.198897 3.807862 6.204520 7.692379 24 H 5.973970 4.652583 4.079228 6.469359 8.169465 25 H 6.118821 4.793557 4.597046 6.860570 8.075229 26 H 5.991075 4.605080 4.162454 6.609357 8.145079 27 H 4.564081 3.414228 3.751785 5.523696 6.175298 11 12 13 14 15 11 C 0.000000 12 H 1.098032 0.000000 13 H 1.096593 1.788240 0.000000 14 H 1.092267 1.783746 1.781939 0.000000 15 H 2.531931 2.358168 2.295021 3.614567 0.000000 16 H 4.861329 4.697693 4.614246 5.951031 2.449691 17 O 7.130597 6.978883 7.261946 8.117915 5.301736 18 C 7.735357 7.423962 7.810506 8.768611 5.645400 19 H 8.402731 8.142778 8.354357 9.462011 6.174252 20 H 7.116883 6.700623 7.175937 8.164285 4.935032 21 H 8.435377 8.056142 8.612820 9.434404 6.467971 22 O 7.284558 7.473973 7.239591 8.211475 5.681799 23 C 8.659670 8.808532 8.574240 9.606337 6.914681 24 H 9.215137 9.467123 9.123505 10.106351 7.647774 25 H 8.909793 9.033729 8.705539 9.899374 6.963550 26 H 9.125632 9.171789 9.135703 10.079130 7.357808 27 H 6.834889 6.818394 6.650894 7.881833 4.695543 16 17 18 19 20 16 H 0.000000 17 O 3.413535 0.000000 18 C 3.544717 1.414926 0.000000 19 H 3.851003 2.093731 1.099824 0.000000 20 H 2.947370 2.092235 1.099902 1.788052 0.000000 21 H 4.529460 2.021168 1.093118 1.782874 1.778487 22 O 3.933934 2.306150 3.436565 3.495673 4.061265 23 C 4.906603 2.829362 3.611158 3.324941 4.462261 24 H 5.789599 3.799751 4.676631 4.399274 5.538306 25 H 4.780055 3.251952 3.679351 3.100106 4.435403 26 H 5.300588 2.563319 3.205673 2.976280 4.212314 27 H 2.410161 2.059042 2.400690 2.273821 2.633307 21 22 23 24 25 21 H 0.000000 22 O 4.164864 0.000000 23 C 4.193060 1.418413 0.000000 24 H 5.191688 2.024628 1.092501 0.000000 25 H 4.380905 2.085375 1.100704 1.783356 0.000000 26 H 3.528391 2.088608 1.095855 1.784107 1.789871 27 H 3.451908 2.063100 2.608249 3.582455 2.409661 26 27 26 H 0.000000 27 H 3.024136 0.000000 Stoichiometry C10H14O3 Framework group C1[X(C10H14O3)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.866887 0.063587 0.290055 2 6 0 -0.368746 -0.087534 0.171815 3 6 0 0.476734 0.861273 0.744872 4 6 0 1.862915 0.786422 0.594225 5 6 0 2.420270 -0.264161 -0.139081 6 6 0 1.577750 -1.228492 -0.709485 7 6 0 0.202070 -1.138808 -0.556033 8 1 0 -0.441644 -1.891902 -0.995514 9 1 0 2.025721 -2.045751 -1.265266 10 8 0 3.761215 -0.443846 -0.336228 11 6 0 4.648452 0.486445 0.261390 12 1 0 4.511887 1.494408 -0.152173 13 1 0 4.525862 0.524977 1.350428 14 1 0 5.657829 0.139551 0.029291 15 1 0 2.488495 1.540260 1.058092 16 1 0 0.057717 1.676718 1.329531 17 8 0 -2.389759 0.734536 -0.855503 18 6 0 -2.876670 2.042901 -0.625030 19 1 0 -3.602480 2.075259 0.200661 20 1 0 -2.064481 2.752716 -0.409865 21 1 0 -3.375754 2.358631 -1.544887 22 8 0 -2.433787 -1.214579 0.376301 23 6 0 -3.835270 -1.218025 0.594771 24 1 0 -4.136146 -2.263633 0.693441 25 1 0 -4.093393 -0.685454 1.522828 26 1 0 -4.377028 -0.764067 -0.242677 27 1 0 -2.121637 0.657760 1.184563 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9530233 0.3692580 0.3361419 Standard basis: 6-31G(d) (6D, 7F) There are 223 symmetry adapted cartesian basis functions of A symmetry. There are 223 symmetry adapted basis functions of A symmetry. 223 basis functions, 420 primitive gaussians, 223 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 798.1006769314 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 223 RedAO= T EigKep= 4.20D-04 NBF= 223 NBsUse= 223 1.00D-06 EigRej= -1.00D+00 NBFU= 223 Initial guess from the checkpoint file: "/scratch/webmo-13362/513789/Gau-15857.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999937 -0.010608 -0.000571 0.003679 Ang= -1.29 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -615.123202354 A.U. after 14 cycles NFock= 14 Conv=0.39D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002727564 -0.000483312 0.001024140 2 6 0.002343039 0.001011384 -0.000747531 3 6 -0.000606149 -0.000017294 -0.000824304 4 6 0.001878890 0.000441039 0.000744647 5 6 0.000676397 0.000958394 0.001067904 6 6 -0.001877777 -0.000457077 0.000363093 7 6 -0.000558656 -0.001252302 0.000886186 8 1 -0.000457177 -0.000007456 -0.000507734 9 1 -0.000212675 -0.000221085 0.000542699 10 8 -0.000358227 0.000456830 -0.000559635 11 6 -0.000156198 -0.001433645 0.001290895 12 1 0.000465368 0.000128780 -0.000165614 13 1 0.000082310 0.000933490 -0.000361773 14 1 -0.000607590 -0.000326186 -0.000496708 15 1 0.000036646 -0.000123875 0.000024878 16 1 0.000416615 0.000057100 -0.000410265 17 8 -0.001020776 0.000238047 -0.003293959 18 6 -0.000261007 -0.001440104 0.001819969 19 1 0.000291849 0.000530264 -0.000301613 20 1 0.000603278 0.000304023 0.000047637 21 1 -0.000019898 -0.000198121 -0.000085381 22 8 0.001148992 0.000403950 0.000480364 23 6 -0.000333753 -0.000557258 0.000010692 24 1 -0.000137471 0.000051781 0.000462128 25 1 0.000596002 0.000224335 -0.000311693 26 1 0.000352523 -0.000320053 0.000108187 27 1 0.000443011 0.001098353 -0.000807209 ------------------------------------------------------------------- Cartesian Forces: Max 0.003293959 RMS 0.000869992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002445885 RMS 0.000676652 Search for a local minimum. Step number 8 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 DE= -1.11D-03 DEPred=-1.15D-03 R= 9.63D-01 TightC=F SS= 1.41D+00 RLast= 7.80D-01 DXNew= 1.4092D+00 2.3402D+00 Trust test= 9.63D-01 RLast= 7.80D-01 DXMaxT set to 1.41D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00036 0.00451 0.01047 0.01451 0.01459 Eigenvalues --- 0.01718 0.01888 0.02036 0.02769 0.02798 Eigenvalues --- 0.02819 0.02839 0.02847 0.02850 0.02860 Eigenvalues --- 0.03019 0.07106 0.07516 0.09958 0.10040 Eigenvalues --- 0.10085 0.10531 0.10546 0.10574 0.10660 Eigenvalues --- 0.15672 0.15992 0.15994 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16019 Eigenvalues --- 0.16029 0.16155 0.16698 0.19643 0.21931 Eigenvalues --- 0.22497 0.23377 0.24008 0.24461 0.24993 Eigenvalues --- 0.25202 0.26781 0.29724 0.31778 0.31940 Eigenvalues --- 0.31970 0.31987 0.31996 0.32024 0.32037 Eigenvalues --- 0.32057 0.32096 0.32818 0.33225 0.33266 Eigenvalues --- 0.33399 0.34455 0.36114 0.42074 0.42680 Eigenvalues --- 0.43087 0.43975 0.49013 0.49897 0.50420 Eigenvalues --- 0.51154 0.55537 0.56611 0.56675 0.75297 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 RFO step: Lambda=-1.02000627D-03. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 2 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 0.00000 -2.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.21734051 RMS(Int)= 0.12150296 Iteration 2 RMS(Cart)= 0.18303670 RMS(Int)= 0.07282000 Iteration 3 RMS(Cart)= 0.15321822 RMS(Int)= 0.02757107 Iteration 4 RMS(Cart)= 0.08955649 RMS(Int)= 0.00175149 Iteration 5 RMS(Cart)= 0.00283929 RMS(Int)= 0.00015138 Iteration 6 RMS(Cart)= 0.00000328 RMS(Int)= 0.00015137 Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015137 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85420 0.00084 -0.02232 0.00307 -0.01925 2.83495 R2 2.69634 0.00119 -0.01508 0.00680 -0.00829 2.68805 R3 2.64732 -0.00172 0.02201 -0.00684 0.01517 2.66249 R4 2.08563 0.00122 -0.01662 0.00823 -0.00839 2.07724 R5 2.63443 0.00051 -0.00503 -0.00232 -0.00736 2.62707 R6 2.64614 0.00201 -0.00854 0.00620 -0.00234 2.64380 R7 2.63872 0.00179 -0.00604 0.00520 -0.00084 2.63788 R8 2.05481 0.00056 -0.00484 0.00142 -0.00342 2.05139 R9 2.64028 0.00181 -0.01427 0.00141 -0.01286 2.62743 R10 2.04824 0.00002 0.00021 0.00018 0.00039 2.04863 R11 2.64908 0.00136 -0.00828 0.00715 -0.00112 2.64796 R12 2.58367 -0.00024 0.00734 -0.00524 0.00211 2.58578 R13 2.62127 0.00061 -0.00614 -0.00288 -0.00901 2.61226 R14 2.05058 0.00051 -0.00277 0.00045 -0.00232 2.04826 R15 2.04812 0.00064 -0.00305 0.00257 -0.00047 2.04765 R16 2.67900 -0.00015 -0.00153 0.00083 -0.00071 2.67830 R17 2.07498 0.00028 -0.00238 0.00166 -0.00072 2.07426 R18 2.07226 0.00094 -0.01149 0.00392 -0.00757 2.06469 R19 2.06409 -0.00029 0.00443 -0.00163 0.00280 2.06688 R20 2.67382 -0.00001 0.00349 -0.00547 -0.00198 2.67184 R21 2.07837 0.00064 -0.00651 0.00323 -0.00328 2.07508 R22 2.07851 0.00047 -0.00503 0.00290 -0.00213 2.07638 R23 2.06569 0.00022 -0.00186 0.00101 -0.00085 2.06484 R24 2.68041 -0.00040 0.00284 0.00444 0.00729 2.68770 R25 2.06453 0.00007 0.00124 -0.00056 0.00068 2.06521 R26 2.08003 0.00066 -0.00902 0.00367 -0.00535 2.07468 R27 2.07087 0.00024 0.00194 -0.00341 -0.00147 2.06939 A1 1.92589 0.00051 0.01888 -0.00893 0.00960 1.93549 A2 1.89117 0.00065 -0.00943 0.00303 -0.00651 1.88466 A3 1.92438 -0.00025 0.00504 -0.00410 0.00081 1.92520 A4 1.90728 -0.00058 -0.04539 0.01255 -0.03278 1.87450 A5 1.88911 0.00013 0.00540 -0.00361 0.00188 1.89099 A6 1.92612 -0.00047 0.02546 0.00119 0.02670 1.95282 A7 2.09588 0.00051 0.02706 0.00083 0.02764 2.12352 A8 2.11783 -0.00051 -0.02694 -0.00339 -0.03048 2.08734 A9 2.06849 0.00000 -0.00118 0.00266 0.00134 2.06983 A10 2.11909 0.00021 -0.00611 0.00205 -0.00404 2.11505 A11 2.09176 -0.00025 0.00443 -0.00253 0.00187 2.09363 A12 2.07231 0.00005 0.00164 0.00048 0.00210 2.07441 A13 2.08626 -0.00061 0.01325 -0.00726 0.00602 2.09228 A14 2.08232 0.00034 -0.01610 0.00818 -0.00796 2.07437 A15 2.11454 0.00028 0.00278 -0.00086 0.00189 2.11643 A16 2.08411 0.00054 -0.01282 0.00749 -0.00541 2.07870 A17 2.17214 0.00176 -0.01166 0.00355 -0.00829 2.16385 A18 2.02682 -0.00229 0.02426 -0.01075 0.01332 2.04014 A19 2.10200 -0.00040 0.00838 -0.00419 0.00419 2.10619 A20 2.06962 -0.00016 0.01505 -0.00854 0.00641 2.07603 A21 2.11155 0.00056 -0.02346 0.01278 -0.01077 2.10078 A22 2.10636 0.00027 -0.00160 -0.00072 -0.00227 2.10409 A23 2.08326 -0.00036 0.01785 -0.00845 0.00936 2.09262 A24 2.09353 0.00009 -0.01623 0.00911 -0.00716 2.08637 A25 2.05645 0.00245 -0.02393 0.00661 -0.01732 2.03913 A26 1.94526 0.00064 -0.01199 0.00403 -0.00793 1.93733 A27 1.95168 -0.00047 0.01407 -0.00775 0.00630 1.95798 A28 1.85497 -0.00111 0.01851 -0.00446 0.01403 1.86900 A29 1.90486 -0.00002 0.00832 -0.00496 0.00338 1.90824 A30 1.90333 0.00037 -0.00989 0.00218 -0.00767 1.89566 A31 1.90233 0.00058 -0.01998 0.01156 -0.00849 1.89384 A32 2.01546 0.00056 -0.02111 0.00280 -0.01831 1.99714 A33 1.95691 -0.00008 -0.01132 0.00198 -0.00936 1.94755 A34 1.95465 0.00040 -0.01017 0.00192 -0.00826 1.94639 A35 1.86203 0.00004 0.00139 0.00147 0.00286 1.86488 A36 1.89806 -0.00045 0.02122 -0.00895 0.01225 1.91031 A37 1.89858 0.00005 0.00051 0.00104 0.00155 1.90013 A38 1.89163 0.00005 -0.00170 0.00289 0.00118 1.89281 A39 1.99494 -0.00123 -0.00943 0.01492 0.00549 2.00042 A40 1.86330 -0.00056 0.01486 -0.00745 0.00739 1.87069 A41 1.93949 0.00024 -0.00514 0.00077 -0.00437 1.93512 A42 1.94955 -0.00041 0.01119 -0.00357 0.00760 1.95715 A43 1.89900 0.00033 -0.00766 0.00164 -0.00601 1.89299 A44 1.90640 0.00052 -0.02134 0.01261 -0.00877 1.89763 A45 1.90494 -0.00009 0.00717 -0.00356 0.00360 1.90855 D1 1.64228 0.00046 0.60075 0.11668 0.71752 2.35980 D2 -1.45094 0.00052 0.63157 0.11431 0.74597 -0.70497 D3 -2.55336 0.00045 0.55077 0.12857 0.67929 -1.87406 D4 0.63661 0.00051 0.58159 0.12619 0.70774 1.34435 D5 -0.44367 0.00013 0.57912 0.12943 0.70850 0.26483 D6 2.74629 0.00019 0.60994 0.12706 0.73695 -2.79995 D7 -1.92937 0.00146 0.27318 0.08999 0.36313 -1.56624 D8 2.27604 0.00071 0.30140 0.08393 0.38539 2.66142 D9 0.17781 0.00154 0.29390 0.07731 0.37120 0.54901 D10 3.06186 0.00018 -0.22835 0.07838 -0.15022 2.91164 D11 -1.12214 0.00084 -0.23837 0.07676 -0.16112 -1.28326 D12 0.95325 0.00036 -0.24403 0.08079 -0.16348 0.78977 D13 -3.08345 -0.00012 0.04702 -0.00741 0.04025 -3.04319 D14 0.06607 -0.00008 0.05352 -0.00649 0.04751 0.11358 D15 0.01113 -0.00020 0.01656 -0.00527 0.01119 0.02232 D16 -3.12254 -0.00015 0.02305 -0.00434 0.01845 -3.10408 D17 3.08726 0.00010 -0.03872 0.00789 -0.03018 3.05708 D18 -0.06269 0.00005 -0.03687 -0.00060 -0.03695 -0.09964 D19 -0.00670 0.00015 -0.00890 0.00559 -0.00335 -0.01006 D20 3.12653 0.00010 -0.00705 -0.00289 -0.01012 3.11641 D21 -0.00656 0.00008 -0.01508 0.00465 -0.01039 -0.01695 D22 -3.13701 -0.00007 -0.00523 -0.00110 -0.00644 3.13973 D23 3.12719 0.00004 -0.02149 0.00372 -0.01758 3.10962 D24 -0.00326 -0.00012 -0.01164 -0.00202 -0.01362 -0.01688 D25 -0.00255 0.00008 0.00575 -0.00418 0.00161 -0.00094 D26 -3.12732 -0.00037 0.04603 -0.02602 0.01975 -3.10757 D27 3.12769 0.00024 -0.00435 0.00173 -0.00250 3.12519 D28 0.00292 -0.00021 0.03593 -0.02011 0.01563 0.01855 D29 0.00688 -0.00013 0.00166 0.00455 0.00616 0.01304 D30 -3.12780 -0.00021 0.02344 -0.00358 0.02016 -3.10765 D31 3.13303 0.00032 -0.03527 0.02473 -0.01090 3.12213 D32 -0.00166 0.00024 -0.01349 0.01660 0.00310 0.00144 D33 0.01841 0.00027 -0.01329 0.13555 0.12214 0.14056 D34 -3.10686 -0.00019 0.02574 0.11421 0.14007 -2.96679 D35 -0.00221 0.00001 -0.00007 -0.00530 -0.00531 -0.00752 D36 -3.13539 0.00006 -0.00212 0.00332 0.00135 -3.13404 D37 3.13231 0.00009 -0.02248 0.00294 -0.01944 3.11287 D38 -0.00088 0.00015 -0.02452 0.01155 -0.01278 -0.01365 D39 -1.11939 0.00037 -0.13170 -0.05342 -0.18514 -1.30453 D40 1.01813 0.00047 -0.11943 -0.06250 -0.18200 0.83613 D41 3.09213 0.00024 -0.12453 -0.05555 -0.17999 2.91214 D42 -0.91635 0.00002 0.03950 0.02962 0.06912 -0.84723 D43 1.22301 -0.00034 0.05136 0.02080 0.07217 1.29518 D44 -2.99313 -0.00003 0.04445 0.02630 0.07075 -2.92238 D45 -3.09103 -0.00006 -0.00552 -0.02182 -0.02730 -3.11834 D46 -1.02272 0.00013 -0.00861 -0.02390 -0.03253 -1.05525 D47 1.10924 -0.00010 0.00484 -0.03047 -0.02564 1.08360 Item Value Threshold Converged? Maximum Force 0.002446 0.000450 NO RMS Force 0.000677 0.000300 NO Maximum Displacement 1.967839 0.001800 NO RMS Displacement 0.590468 0.001200 NO Predicted change in Energy=-1.447649D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.059437 0.071647 -0.115978 2 6 0 0.109495 -0.064411 1.377191 3 6 0 1.090549 0.564865 2.134929 4 6 0 1.198771 0.339231 3.508222 5 6 0 0.301981 -0.512847 4.142945 6 6 0 -0.701468 -1.132456 3.386207 7 6 0 -0.793343 -0.915073 2.024155 8 1 0 -1.580897 -1.398117 1.457987 9 1 0 -1.418685 -1.771105 3.888751 10 8 0 0.306796 -0.763817 5.488058 11 6 0 1.175185 0.025294 6.282995 12 1 0 2.219097 -0.289446 6.156409 13 1 0 1.088448 1.090488 6.055872 14 1 0 0.887267 -0.131819 7.326404 15 1 0 1.979112 0.848604 4.062165 16 1 0 1.780610 1.256429 1.661670 17 8 0 -0.170019 -1.189350 -0.732917 18 6 0 1.005511 -1.911532 -1.042155 19 1 0 1.739686 -1.283785 -1.564379 20 1 0 1.465094 -2.338772 -0.140182 21 1 0 0.709438 -2.731455 -1.700932 22 8 0 -1.029983 0.904016 -0.440638 23 6 0 -1.040525 1.368710 -1.784809 24 1 0 -1.914249 2.015714 -1.895890 25 1 0 -0.140790 1.959299 -2.001609 26 1 0 -1.117566 0.547217 -2.504812 27 1 0 1.009738 0.474162 -0.494416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500191 0.000000 3 C 2.524488 1.390188 0.000000 4 C 3.808479 2.427085 1.395907 0.000000 5 C 4.305680 2.808476 2.411520 1.390375 0.000000 6 C 3.780759 2.415476 2.767295 2.406587 1.401242 7 C 2.506196 1.399037 2.398236 2.782849 2.418841 8 H 2.707077 2.154699 3.383515 3.866316 3.396753 9 H 4.649562 3.399422 3.850831 3.383695 2.146746 10 O 5.671367 4.174605 3.690953 2.435587 1.368335 11 C 6.495683 5.021021 4.183868 2.792575 2.373161 12 H 6.643596 5.228956 4.263305 2.906750 2.789136 13 H 6.339451 4.917540 3.956018 2.658398 2.616965 14 H 7.491045 6.000218 5.241956 3.859720 3.259165 15 H 4.663228 3.396785 2.141095 1.084087 2.161675 16 H 2.743388 2.148993 1.085550 2.142322 3.387241 17 O 1.422454 2.407524 3.590382 4.711412 4.945146 18 C 2.384504 3.173001 4.029098 5.080277 5.416321 19 H 2.599672 3.577321 4.186139 5.353321 5.935898 20 H 2.790444 3.051686 3.707765 4.533594 4.799167 21 H 3.285112 4.116782 5.071962 6.066617 6.264115 22 O 1.408928 2.353882 3.353390 4.569444 4.979042 23 C 2.382705 3.657134 4.533431 5.838703 6.362456 24 H 3.292859 4.374417 5.232713 6.458012 6.911789 25 H 2.675617 3.946433 4.535592 5.897227 6.638003 26 H 2.705186 4.117003 5.138413 6.447112 6.879791 27 H 1.099230 2.145556 2.632150 4.009370 4.793769 6 7 8 9 10 6 C 0.000000 7 C 1.382346 0.000000 8 H 2.135885 1.083568 0.000000 9 H 1.083892 2.144892 2.464558 0.000000 10 O 2.360142 3.637555 4.495242 2.559237 0.000000 11 C 3.640548 4.785092 5.736095 3.960759 1.417293 12 H 4.112711 5.151866 6.143637 4.535531 2.080533 13 H 3.907991 4.880385 5.870188 4.378452 2.090894 14 H 4.364689 5.617098 6.491046 4.452206 2.028764 15 H 3.401033 3.866593 4.950067 4.293945 2.725750 16 H 3.852468 3.387042 4.288104 4.935720 4.571080 17 O 4.153655 2.839930 2.614234 4.822594 6.253716 18 C 4.809483 3.692026 3.633704 5.496387 6.667018 19 H 5.521814 4.407919 4.491551 6.320554 7.215290 20 H 4.310987 3.436831 3.566095 4.987056 5.958122 21 H 5.516016 4.408386 4.123371 6.057700 7.464268 22 O 4.347399 3.072505 3.034485 5.104014 6.302228 23 C 5.754146 4.448030 4.296866 6.495438 7.697892 24 H 6.267564 5.021225 4.797276 6.931641 8.196434 25 H 6.237136 4.989451 5.031397 7.088389 7.981905 26 H 6.139914 4.770215 4.438781 6.807564 8.223964 27 H 4.535271 3.394742 3.745490 5.490957 6.149530 11 12 13 14 15 11 C 0.000000 12 H 1.097652 0.000000 13 H 1.092587 1.786811 0.000000 14 H 1.093748 1.779749 1.774474 0.000000 15 H 2.501245 2.395540 2.196966 3.578912 0.000000 16 H 4.820672 4.773330 4.451476 5.900382 2.442969 17 O 7.246237 7.347143 7.271111 8.196882 5.636029 18 C 7.578780 7.478187 7.707204 8.556526 5.883904 19 H 7.975815 7.799302 8.008090 9.005535 6.021827 20 H 6.850551 6.664481 7.091740 7.807332 5.299367 21 H 8.459295 8.365422 8.655571 9.395878 6.902331 22 O 7.130368 7.449960 6.835727 8.066954 5.415990 23 C 8.473700 8.742858 8.129343 9.433037 6.601198 24 H 8.966635 9.340120 8.550015 9.874771 7.212408 25 H 8.608532 8.785168 8.196881 9.614651 6.518971 26 H 9.096959 9.319339 8.857029 10.056503 7.266735 27 H 6.794273 6.802876 6.579690 7.845218 4.673577 16 17 18 19 20 16 H 0.000000 17 O 3.939649 0.000000 18 C 4.236440 1.413876 0.000000 19 H 4.106306 2.084998 1.098088 0.000000 20 H 4.033818 2.084730 1.098775 1.793526 0.000000 21 H 5.325197 2.022026 1.092667 1.782079 1.777964 22 O 3.527510 2.281917 3.525956 3.704096 4.102604 23 C 4.455292 2.899642 3.936722 3.848881 4.767425 24 H 5.185049 3.829789 4.967608 4.934352 5.784810 25 H 4.195881 3.394764 4.149445 3.774249 4.951484 26 H 5.124644 2.655772 3.562621 3.521487 4.537680 27 H 2.419688 2.053285 2.447769 2.183580 2.871486 21 22 23 24 25 21 H 0.000000 22 O 4.222627 0.000000 23 C 4.458785 1.422269 0.000000 24 H 5.427464 2.033608 1.092862 0.000000 25 H 4.776659 2.083487 1.097871 1.777503 0.000000 26 H 3.838471 2.096614 1.095075 1.778194 1.789212 27 H 3.438291 2.085216 2.582422 3.590294 2.408522 26 27 26 H 0.000000 27 H 2.927875 0.000000 Stoichiometry C10H14O3 Framework group C1[X(C10H14O3)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.896329 -0.164123 0.261202 2 6 0 -0.408933 -0.141590 0.066989 3 6 0 0.463263 -0.575757 1.058651 4 6 0 1.845332 -0.442870 0.914491 5 6 0 2.370280 0.114129 -0.246252 6 6 0 1.495170 0.533480 -1.257096 7 6 0 0.127095 0.411593 -1.100901 8 1 0 -0.532485 0.735320 -1.897315 9 1 0 1.908095 0.937951 -2.174002 10 8 0 3.709617 0.248938 -0.491897 11 6 0 4.593986 -0.369945 0.426577 12 1 0 4.644898 0.195832 1.365802 13 1 0 4.309318 -1.402694 0.641377 14 1 0 5.586013 -0.371856 -0.034034 15 1 0 2.490564 -0.792806 1.712279 16 1 0 0.072688 -1.040318 1.958681 17 8 0 -2.485067 1.050428 -0.187828 18 6 0 -2.575996 2.056775 0.801133 19 1 0 -3.005232 1.668523 1.734307 20 1 0 -1.595664 2.507402 1.008955 21 1 0 -3.235847 2.832068 0.404351 22 8 0 -2.422509 -1.204922 -0.529335 23 6 0 -3.771248 -1.547909 -0.235889 24 1 0 -4.044996 -2.374859 -0.895861 25 1 0 -3.871735 -1.885173 0.804052 26 1 0 -4.457477 -0.713451 -0.414658 27 1 0 -2.140183 -0.294199 1.325120 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8653459 0.3708130 0.3539629 Standard basis: 6-31G(d) (6D, 7F) There are 223 symmetry adapted cartesian basis functions of A symmetry. There are 223 symmetry adapted basis functions of A symmetry. 223 basis functions, 420 primitive gaussians, 223 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 801.0694021479 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 223 RedAO= T EigKep= 4.14D-04 NBF= 223 NBsUse= 223 1.00D-06 EigRej= -1.00D+00 NBFU= 223 Initial guess from the checkpoint file: "/scratch/webmo-13362/513789/Gau-15857.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.886525 -0.462613 -0.003497 0.007050 Ang= -55.12 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -615.122763137 A.U. after 15 cycles NFock= 15 Conv=0.33D-08 -V/T= 2.0090 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 -0.013383570 0.000399507 -0.002121532 2 6 0.004165877 -0.003660876 0.001859216 3 6 -0.000422819 -0.000412761 -0.000466414 4 6 0.005357055 0.006702629 -0.000975766 5 6 -0.002648713 0.000378618 0.003261513 6 6 -0.003882762 -0.002839030 0.004318265 7 6 -0.001516861 0.000060388 0.001478601 8 1 0.000664949 -0.001099096 -0.001832309 9 1 -0.000046432 -0.001157143 0.001879898 10 8 -0.002306336 0.001484314 -0.001822862 11 6 0.002294813 -0.004036616 0.005324922 12 1 0.001070016 0.001214802 -0.000370769 13 1 -0.001033768 0.002479301 -0.001133106 14 1 -0.000939766 -0.001974170 -0.001452246 15 1 0.000117744 -0.000634329 -0.000136566 16 1 0.002273339 -0.000463039 -0.001442533 17 8 0.000601368 0.003123246 -0.006834781 18 6 -0.002754507 -0.003351607 0.002552638 19 1 0.001874664 0.000469953 -0.000424198 20 1 0.002231044 0.000697221 0.000090295 21 1 -0.000154812 -0.000402606 -0.000477000 22 8 0.005232360 0.000792986 0.000007328 23 6 -0.000816433 -0.001337095 0.000888910 24 1 -0.000416251 -0.000240892 0.001686672 25 1 0.002001145 0.000481884 -0.001079544 26 1 0.000787827 -0.001630135 0.000038326 27 1 0.001650826 0.004954547 -0.002816957 ------------------------------------------------------------------- Cartesian Forces: Max 0.013383570 RMS 0.002775731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010291719 RMS 0.002452873 Search for a local minimum. Step number 9 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 8 DE= 4.39D-04 DEPred=-1.45D-03 R=-3.03D-01 Trust test=-3.03D-01 RLast= 1.93D+00 DXMaxT set to 7.05D-01 ITU= -1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00113 0.00411 0.01055 0.01452 0.01459 Eigenvalues --- 0.01716 0.01940 0.02075 0.02773 0.02803 Eigenvalues --- 0.02819 0.02839 0.02847 0.02855 0.02931 Eigenvalues --- 0.03170 0.07028 0.07818 0.09999 0.10022 Eigenvalues --- 0.10089 0.10545 0.10554 0.10589 0.10706 Eigenvalues --- 0.15714 0.15991 0.15994 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16007 0.16019 Eigenvalues --- 0.16027 0.16162 0.16715 0.19443 0.21931 Eigenvalues --- 0.22624 0.23389 0.24045 0.24510 0.25013 Eigenvalues --- 0.25246 0.26780 0.29737 0.31806 0.31940 Eigenvalues --- 0.31972 0.31988 0.32007 0.32026 0.32040 Eigenvalues --- 0.32059 0.32096 0.32811 0.33235 0.33269 Eigenvalues --- 0.33397 0.34495 0.36767 0.42195 0.42695 Eigenvalues --- 0.43159 0.44081 0.49316 0.49888 0.50394 Eigenvalues --- 0.51196 0.55735 0.56607 0.56685 0.77407 RFO step: Lambda=-8.22797192D-04 EMin= 1.12645222D-03 Quartic linear search produced a step of -0.55760. Iteration 1 RMS(Cart)= 0.17775260 RMS(Int)= 0.02941171 Iteration 2 RMS(Cart)= 0.09056054 RMS(Int)= 0.00190223 Iteration 3 RMS(Cart)= 0.00301212 RMS(Int)= 0.00004266 Iteration 4 RMS(Cart)= 0.00000405 RMS(Int)= 0.00004263 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004263 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83495 0.00891 0.01074 0.00623 0.01696 2.85191 R2 2.68805 0.00144 0.00462 -0.00487 -0.00025 2.68780 R3 2.66249 -0.00675 -0.00846 0.00296 -0.00550 2.65699 R4 2.07724 0.00421 0.00468 0.00120 0.00588 2.08312 R5 2.62707 0.00286 0.00410 0.00087 0.00499 2.63207 R6 2.64380 0.00498 0.00130 0.00031 0.00164 2.64544 R7 2.63788 0.00336 0.00047 -0.00021 0.00026 2.63814 R8 2.05139 0.00178 0.00191 -0.00004 0.00187 2.05326 R9 2.62743 0.00819 0.00717 0.00182 0.00897 2.63640 R10 2.04863 -0.00028 -0.00022 0.00017 -0.00005 2.04858 R11 2.64796 0.00235 0.00062 -0.00114 -0.00054 2.64742 R12 2.58578 0.00069 -0.00117 0.00176 0.00059 2.58636 R13 2.61226 0.00500 0.00502 0.00222 0.00724 2.61950 R14 2.04826 0.00158 0.00129 0.00068 0.00197 2.05023 R15 2.04765 0.00096 0.00026 -0.00002 0.00024 2.04789 R16 2.67830 0.00089 0.00039 0.00040 0.00080 2.67909 R17 2.07426 0.00071 0.00040 -0.00018 0.00022 2.07448 R18 2.06469 0.00273 0.00422 0.00016 0.00438 2.06907 R19 2.06688 -0.00085 -0.00156 0.00038 -0.00118 2.06571 R20 2.67184 0.00194 0.00111 0.00301 0.00412 2.67595 R21 2.07508 0.00172 0.00183 -0.00002 0.00181 2.07690 R22 2.07638 0.00074 0.00119 -0.00082 0.00037 2.07675 R23 2.06484 0.00063 0.00048 0.00004 0.00052 2.06536 R24 2.68770 -0.00235 -0.00406 -0.00078 -0.00484 2.68286 R25 2.06521 0.00002 -0.00038 0.00050 0.00012 2.06533 R26 2.07468 0.00211 0.00299 -0.00009 0.00290 2.07758 R27 2.06939 0.00114 0.00082 0.00135 0.00218 2.07157 A1 1.93549 0.00306 -0.00535 0.01244 0.00708 1.94258 A2 1.88466 0.00160 0.00363 0.00181 0.00538 1.89004 A3 1.92520 -0.00015 -0.00045 0.00205 0.00162 1.92681 A4 1.87450 -0.00079 0.01828 -0.00493 0.01326 1.88776 A5 1.89099 -0.00066 -0.00105 -0.00323 -0.00430 1.88670 A6 1.95282 -0.00303 -0.01489 -0.00806 -0.02294 1.92988 A7 2.12352 -0.00202 -0.01541 0.00441 -0.01124 2.11228 A8 2.08734 0.00297 0.01700 -0.00099 0.01577 2.10312 A9 2.06983 -0.00088 -0.00075 -0.00166 -0.00253 2.06731 A10 2.11505 0.00131 0.00225 0.00038 0.00269 2.11773 A11 2.09363 -0.00099 -0.00105 -0.00036 -0.00144 2.09220 A12 2.07441 -0.00032 -0.00117 0.00000 -0.00119 2.07321 A13 2.09228 -0.00138 -0.00336 0.00127 -0.00210 2.09019 A14 2.07437 0.00082 0.00444 -0.00210 0.00231 2.07668 A15 2.11643 0.00056 -0.00105 0.00097 -0.00011 2.11632 A16 2.07870 0.00094 0.00302 -0.00117 0.00180 2.08050 A17 2.16385 0.00579 0.00462 0.00301 0.00761 2.17146 A18 2.04014 -0.00668 -0.00743 -0.00155 -0.00900 2.03113 A19 2.10619 -0.00138 -0.00234 -0.00014 -0.00246 2.10372 A20 2.07603 -0.00076 -0.00357 0.00217 -0.00141 2.07462 A21 2.10078 0.00215 0.00601 -0.00201 0.00400 2.10478 A22 2.10409 0.00140 0.00127 0.00148 0.00279 2.10688 A23 2.09262 -0.00198 -0.00522 0.00137 -0.00389 2.08873 A24 2.08637 0.00059 0.00399 -0.00277 0.00119 2.08756 A25 2.03913 0.01029 0.00966 0.00648 0.01614 2.05527 A26 1.93733 0.00229 0.00442 0.00090 0.00532 1.94265 A27 1.95798 -0.00133 -0.00351 0.00098 -0.00254 1.95544 A28 1.86900 -0.00346 -0.00782 -0.00151 -0.00933 1.85967 A29 1.90824 -0.00016 -0.00188 0.00174 -0.00014 1.90810 A30 1.89566 0.00096 0.00428 0.00044 0.00471 1.90037 A31 1.89384 0.00173 0.00473 -0.00273 0.00201 1.89585 A32 1.99714 0.00186 0.01021 -0.00465 0.00556 2.00270 A33 1.94755 0.00042 0.00522 -0.00195 0.00327 1.95082 A34 1.94639 0.00168 0.00461 0.00106 0.00567 1.95206 A35 1.86488 0.00000 -0.00159 -0.00033 -0.00192 1.86296 A36 1.91031 -0.00209 -0.00683 -0.00059 -0.00741 1.90290 A37 1.90013 -0.00031 -0.00086 -0.00055 -0.00141 1.89872 A38 1.89281 0.00032 -0.00066 0.00246 0.00180 1.89461 A39 2.00042 -0.00462 -0.00306 -0.00348 -0.00654 1.99389 A40 1.87069 -0.00216 -0.00412 0.00018 -0.00394 1.86674 A41 1.93512 0.00128 0.00244 0.00195 0.00439 1.93950 A42 1.95715 -0.00160 -0.00424 -0.00025 -0.00449 1.95266 A43 1.89299 0.00117 0.00335 0.00036 0.00371 1.89670 A44 1.89763 0.00169 0.00489 -0.00269 0.00219 1.89983 A45 1.90855 -0.00029 -0.00201 0.00037 -0.00163 1.90691 D1 2.35980 0.00007 -0.40009 0.09363 -0.30647 2.05333 D2 -0.70497 -0.00114 -0.41595 0.06655 -0.34947 -1.05445 D3 -1.87406 0.00180 -0.37877 0.09576 -0.28294 -2.15701 D4 1.34435 0.00059 -0.39464 0.06869 -0.32595 1.01840 D5 0.26483 -0.00100 -0.39506 0.08826 -0.30676 -0.04193 D6 -2.79995 -0.00220 -0.41092 0.06119 -0.34977 3.13347 D7 -1.56624 0.00201 -0.20248 0.10332 -0.09911 -1.66535 D8 2.66142 -0.00115 -0.21489 0.09716 -0.11780 2.54363 D9 0.54901 0.00330 -0.20698 0.11146 -0.09551 0.45349 D10 2.91164 -0.00012 0.08376 -0.04416 0.03964 2.95128 D11 -1.28326 0.00395 0.08984 -0.03115 0.05861 -1.22465 D12 0.78977 0.00090 0.09116 -0.04287 0.04834 0.83811 D13 -3.04319 -0.00232 -0.02244 -0.03341 -0.05576 -3.09896 D14 0.11358 -0.00237 -0.02649 -0.03468 -0.06110 0.05248 D15 0.02232 -0.00096 -0.00624 -0.00657 -0.01282 0.00950 D16 -3.10408 -0.00101 -0.01029 -0.00785 -0.01816 -3.12224 D17 3.05708 0.00179 0.01683 0.03004 0.04692 3.10400 D18 -0.09964 0.00203 0.02060 0.03630 0.05693 -0.04271 D19 -0.01006 0.00069 0.00187 0.00353 0.00542 -0.00464 D20 3.11641 0.00092 0.00564 0.00979 0.01543 3.13184 D21 -0.01695 0.00051 0.00580 0.00336 0.00918 -0.00778 D22 3.13973 -0.00033 0.00359 -0.00663 -0.00305 3.13669 D23 3.10962 0.00055 0.00980 0.00461 0.01446 3.12407 D24 -0.01688 -0.00028 0.00760 -0.00538 0.00223 -0.01465 D25 -0.00094 0.00022 -0.00090 0.00289 0.00199 0.00105 D26 -3.10757 -0.00152 -0.01101 -0.00717 -0.01823 -3.12580 D27 3.12519 0.00107 0.00140 0.01309 0.01451 3.13970 D28 0.01855 -0.00066 -0.00872 0.00304 -0.00570 0.01286 D29 0.01304 -0.00052 -0.00343 -0.00590 -0.00933 0.00371 D30 -3.10765 -0.00102 -0.01124 -0.00667 -0.01792 -3.12557 D31 3.12213 0.00133 0.00608 0.00355 0.00959 3.13172 D32 0.00144 0.00083 -0.00173 0.00277 0.00100 0.00244 D33 0.14056 0.00109 -0.06811 -0.02029 -0.08839 0.05217 D34 -2.96679 -0.00074 -0.07810 -0.03015 -0.10827 -3.07506 D35 -0.00752 0.00006 0.00296 0.00267 0.00563 -0.00189 D36 -3.13404 -0.00016 -0.00075 -0.00360 -0.00433 -3.13838 D37 3.11287 0.00053 0.01084 0.00350 0.01430 3.12718 D38 -0.01365 0.00032 0.00712 -0.00277 0.00434 -0.00931 D39 -1.30453 0.00136 0.10323 0.02530 0.12854 -1.17599 D40 0.83613 0.00187 0.10148 0.02892 0.13041 0.96654 D41 2.91214 0.00101 0.10036 0.02518 0.12554 3.03768 D42 -0.84723 -0.00041 -0.03854 -0.02386 -0.06239 -0.90963 D43 1.29518 -0.00160 -0.04024 -0.02526 -0.06551 1.22967 D44 -2.92238 -0.00028 -0.03945 -0.02189 -0.06134 -2.98372 D45 -3.11834 -0.00035 0.01523 0.00259 0.01782 -3.10052 D46 -1.05525 0.00048 0.01814 0.00422 0.02236 -1.03289 D47 1.08360 -0.00011 0.01430 0.00593 0.02023 1.10382 Item Value Threshold Converged? Maximum Force 0.010292 0.000450 NO RMS Force 0.002453 0.000300 NO Maximum Displacement 0.826250 0.001800 NO RMS Displacement 0.259748 0.001200 NO Predicted change in Energy=-1.054929D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041071 0.052550 -0.102826 2 6 0 0.081468 -0.075099 1.400389 3 6 0 1.172863 0.388412 2.131135 4 6 0 1.239839 0.228546 3.516379 5 6 0 0.193058 -0.398771 4.192461 6 6 0 -0.911430 -0.860342 3.464634 7 6 0 -0.964526 -0.701135 2.088652 8 1 0 -1.827506 -1.061187 1.540908 9 1 0 -1.729178 -1.333872 3.997687 10 8 0 0.151322 -0.589508 5.547108 11 6 0 1.214574 -0.060549 6.321455 12 1 0 2.157717 -0.582221 6.113043 13 1 0 1.349791 1.013082 6.154578 14 1 0 0.946133 -0.219925 7.369052 15 1 0 2.109420 0.599879 4.046598 16 1 0 1.989283 0.893900 1.622702 17 8 0 -0.010289 -1.223702 -0.728561 18 6 0 1.245827 -1.735332 -1.135521 19 1 0 1.800880 -1.012427 -1.749711 20 1 0 1.866371 -2.026794 -0.276623 21 1 0 1.043432 -2.625587 -1.736357 22 8 0 -1.121899 0.760160 -0.454502 23 6 0 -1.168511 1.166053 -1.814152 24 1 0 -2.091729 1.736139 -1.945144 25 1 0 -0.316211 1.814157 -2.063632 26 1 0 -1.182178 0.308082 -2.496364 27 1 0 0.939100 0.577186 -0.468146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509166 0.000000 3 C 2.526725 1.392830 0.000000 4 C 3.816630 2.431344 1.396045 0.000000 5 C 4.321606 2.812984 2.414278 1.395121 0.000000 6 C 3.803604 2.421479 2.771622 2.411703 1.400955 7 C 2.526232 1.399904 2.399448 2.786025 2.420214 8 H 2.726509 2.153206 3.384069 3.869689 3.398854 9 H 4.676554 3.407185 3.856439 3.389376 2.146473 10 O 5.687367 4.179087 3.697126 2.444982 1.368645 11 C 6.531561 5.049854 4.214509 2.820047 2.385478 12 H 6.596981 5.174658 4.215170 2.870977 2.753575 13 H 6.464555 5.039354 4.075489 2.754575 2.679788 14 H 7.531423 6.032707 5.277997 3.889791 3.269531 15 H 4.668550 3.401559 2.142628 1.084063 2.165877 16 H 2.735114 2.151311 1.086538 2.142516 3.391325 17 O 1.422322 2.420772 3.489501 4.657398 4.993828 18 C 2.390484 3.246990 3.897006 5.049458 5.593041 19 H 2.635020 3.709190 4.173454 5.439345 6.186361 20 H 2.772290 3.131670 3.480153 4.457124 5.042137 21 H 3.293261 4.155664 4.904940 5.981295 6.390049 22 O 1.406019 2.363551 3.477017 4.650625 4.966538 23 C 2.373102 3.665540 4.653176 5.923987 6.354679 24 H 3.282902 4.381320 5.393514 6.572702 6.888272 25 H 2.660013 3.965713 4.673988 6.005995 6.655457 26 H 2.700122 4.114404 5.192921 6.482713 6.865224 27 H 1.102342 2.156949 2.616590 4.011038 4.819785 6 7 8 9 10 6 C 0.000000 7 C 1.386179 0.000000 8 H 2.140153 1.083695 0.000000 9 H 1.084937 2.151618 2.473820 0.000000 10 O 2.353612 3.635724 4.493092 2.547757 0.000000 11 C 3.649793 4.803691 5.754055 3.960673 1.417715 12 H 4.063383 5.094925 6.084063 4.488615 2.084695 13 H 3.982290 4.982605 5.973588 4.431751 2.091325 14 H 4.370944 5.636027 6.509074 4.445702 2.021830 15 H 3.405358 3.869798 4.953484 4.298445 2.738671 16 H 3.858007 3.389135 4.289165 4.942720 4.580345 17 O 4.304297 3.019989 2.911903 5.030322 6.309702 18 C 5.155657 4.043578 4.130753 5.946567 6.867924 19 H 5.879554 4.741034 4.898544 6.752571 7.492894 20 H 4.803519 3.919933 4.228539 5.628307 6.238832 21 H 5.829913 4.729282 4.629265 6.498858 7.615139 22 O 4.246169 2.937309 2.792284 4.957393 6.281879 23 C 5.660208 4.331268 4.080601 6.351492 7.681933 24 H 6.115597 4.845865 4.477434 6.698780 8.159274 25 H 6.170005 4.897803 4.852249 6.974679 7.994970 26 H 6.080463 4.699816 4.311718 6.720708 8.202520 27 H 4.577959 3.434402 3.791394 5.542158 6.177786 11 12 13 14 15 11 C 0.000000 12 H 1.097768 0.000000 13 H 1.094905 1.788704 0.000000 14 H 1.093124 1.782344 1.777131 0.000000 15 H 2.532171 2.381153 2.278454 3.614418 0.000000 16 H 4.856895 4.729743 4.578325 5.945528 2.444617 17 O 7.249547 7.205504 7.364144 8.215451 5.533602 18 C 7.642798 7.396141 7.791671 8.643728 5.749205 19 H 8.148223 7.882595 8.172144 9.192958 6.024277 20 H 6.915604 6.557401 7.132183 7.909990 5.064456 21 H 8.457958 8.187189 8.694862 9.418341 6.706902 22 O 7.214309 7.462608 7.060676 8.151399 5.543195 23 C 8.565731 8.772723 8.358582 9.524909 6.738974 24 H 9.082753 9.400371 8.830196 9.990448 7.405519 25 H 8.727400 8.872483 8.423554 9.731728 6.685287 26 H 9.145176 9.277361 9.041387 10.106183 7.330083 27 H 6.825047 6.792739 6.649747 7.877633 4.664019 16 17 18 19 20 16 H 0.000000 17 O 3.743122 0.000000 18 C 3.882445 1.416054 0.000000 19 H 3.878497 2.089909 1.099047 0.000000 20 H 3.486114 2.090707 1.098969 1.789753 0.000000 21 H 4.956279 2.022687 1.092942 1.782187 1.779497 22 O 3.743276 2.290523 3.506764 3.655444 4.090050 23 C 4.675221 2.868957 3.835049 3.683370 4.665702 24 H 5.485759 3.817477 4.883225 4.769195 5.710533 25 H 4.444236 3.332355 3.987509 3.545448 4.765498 26 H 5.231449 2.616260 3.452918 3.346622 4.435375 27 H 2.361109 2.052402 2.426358 2.216291 2.770780 21 22 23 24 25 21 H 0.000000 22 O 4.218423 0.000000 23 C 4.390361 1.419708 0.000000 24 H 5.375637 2.028576 1.092927 0.000000 25 H 4.654789 2.085508 1.099406 1.781176 0.000000 26 H 3.759969 2.092178 1.096227 1.780582 1.790368 27 H 3.446302 2.069150 2.569148 3.565196 2.377284 26 27 26 H 0.000000 27 H 2.947187 0.000000 Stoichiometry C10H14O3 Framework group C1[X(C10H14O3)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.892641 0.028109 0.290366 2 6 0 -0.395545 -0.067004 0.125316 3 6 0 0.467246 0.480365 1.071864 4 6 0 1.852206 0.440498 0.900872 5 6 0 2.392723 -0.165847 -0.233390 6 6 0 1.530935 -0.725460 -1.185665 7 6 0 0.157101 -0.675018 -1.008101 8 1 0 -0.495543 -1.115359 -1.752782 9 1 0 1.957565 -1.208895 -2.058228 10 8 0 3.733069 -0.274242 -0.488172 11 6 0 4.633226 0.208116 0.495170 12 1 0 4.573628 1.300237 0.589062 13 1 0 4.456574 -0.249886 1.473865 14 1 0 5.637069 -0.063774 0.158575 15 1 0 2.488109 0.882382 1.659528 16 1 0 0.063893 0.941843 1.969030 17 8 0 -2.483023 0.771622 -0.768707 18 6 0 -2.695650 2.142355 -0.483943 19 1 0 -3.246388 2.282663 0.456751 20 1 0 -1.750498 2.700722 -0.432495 21 1 0 -3.293441 2.545467 -1.305325 22 8 0 -2.423407 -1.273548 0.260962 23 6 0 -3.787153 -1.355826 0.646965 24 1 0 -4.062069 -2.413332 0.622629 25 1 0 -3.933223 -0.977586 1.668871 26 1 0 -4.440005 -0.804226 -0.039501 27 1 0 -2.143473 0.527365 1.240621 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8891560 0.3646985 0.3491284 Standard basis: 6-31G(d) (6D, 7F) There are 223 symmetry adapted cartesian basis functions of A symmetry. There are 223 symmetry adapted basis functions of A symmetry. 223 basis functions, 420 primitive gaussians, 223 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 798.5497271008 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 223 RedAO= T EigKep= 4.18D-04 NBF= 223 NBsUse= 223 1.00D-06 EigRej= -1.00D+00 NBFU= 223 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/513789/Gau-15857.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.993252 -0.115892 -0.001112 0.004322 Ang= -13.32 deg. B after Tr= -0.000000 0.000000 0.000000 Rot= 0.933895 0.357530 0.001373 -0.003298 Ang= 41.90 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -615.124424549 A.U. after 12 cycles NFock= 12 Conv=0.83D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005999522 0.000951196 0.000416487 2 6 0.003093562 0.001152283 -0.001326819 3 6 -0.001128873 -0.000596820 -0.001647497 4 6 0.003794724 0.001900185 0.001332536 5 6 0.000988345 0.001278388 0.002645036 6 6 -0.003991420 -0.001423324 0.000127007 7 6 -0.000739305 -0.001345005 0.001825672 8 1 -0.000551704 -0.000446604 -0.001300656 9 1 0.000093767 -0.000446498 0.001143027 10 8 -0.001207343 0.000879532 -0.001737648 11 6 0.000401393 -0.002479499 0.002537762 12 1 0.000806884 0.000571655 -0.000350653 13 1 -0.000127239 0.001721226 -0.001074712 14 1 -0.000858118 -0.001054246 -0.001119659 15 1 -0.000183902 -0.000142205 0.000361765 16 1 0.000969592 -0.000110212 -0.000823742 17 8 -0.000257573 0.000348513 -0.005257205 18 6 -0.002537972 -0.002270552 0.002526497 19 1 0.000961310 0.000891047 -0.000399025 20 1 0.001231676 0.000517540 0.000310127 21 1 -0.000112705 -0.000248159 -0.000037958 22 8 0.003613680 -0.000542078 0.001980600 23 6 -0.001446792 -0.001628569 -0.000574857 24 1 -0.000093796 -0.000009839 0.001130058 25 1 0.001251094 0.000306979 -0.000456663 26 1 0.000837278 -0.000568890 0.000252996 27 1 0.001192958 0.002793957 -0.000482476 ------------------------------------------------------------------- Cartesian Forces: Max 0.005999522 RMS 0.001665515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005255374 RMS 0.001203118 Search for a local minimum. Step number 10 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 10 DE= -1.22D-03 DEPred=-1.05D-03 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.10D+00 DXNew= 1.1850D+00 3.2985D+00 Trust test= 1.16D+00 RLast= 1.10D+00 DXMaxT set to 1.19D+00 ITU= 1 -1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00058 0.00398 0.01036 0.01459 0.01468 Eigenvalues --- 0.01734 0.01982 0.02068 0.02771 0.02801 Eigenvalues --- 0.02822 0.02839 0.02847 0.02856 0.02917 Eigenvalues --- 0.03275 0.07024 0.07687 0.09994 0.10025 Eigenvalues --- 0.10119 0.10558 0.10566 0.10609 0.10783 Eigenvalues --- 0.15799 0.15993 0.15995 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16007 0.16022 Eigenvalues --- 0.16050 0.16175 0.16884 0.19565 0.21941 Eigenvalues --- 0.22679 0.23467 0.24124 0.24678 0.25013 Eigenvalues --- 0.25291 0.26798 0.29749 0.31809 0.31941 Eigenvalues --- 0.31975 0.31990 0.32009 0.32032 0.32039 Eigenvalues --- 0.32068 0.32107 0.32827 0.33235 0.33270 Eigenvalues --- 0.33395 0.34549 0.36858 0.42197 0.42719 Eigenvalues --- 0.43159 0.44097 0.49437 0.50177 0.50413 Eigenvalues --- 0.51451 0.55741 0.56619 0.56690 0.77396 RFO step: Lambda=-1.03011028D-03 EMin= 5.75361172D-04 Quartic linear search produced a step of 0.55577. Iteration 1 RMS(Cart)= 0.18139217 RMS(Int)= 0.02443401 Iteration 2 RMS(Cart)= 0.08187050 RMS(Int)= 0.00199248 Iteration 3 RMS(Cart)= 0.00311192 RMS(Int)= 0.00004969 Iteration 4 RMS(Cart)= 0.00000529 RMS(Int)= 0.00004961 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004961 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85191 0.00067 -0.00127 -0.00312 -0.00439 2.84752 R2 2.68780 0.00197 -0.00474 -0.00323 -0.00797 2.67982 R3 2.65699 -0.00526 0.00538 -0.00319 0.00218 2.65917 R4 2.08312 0.00246 -0.00139 0.00268 0.00128 2.08441 R5 2.63207 0.00072 -0.00132 -0.00076 -0.00207 2.63000 R6 2.64544 0.00322 -0.00039 0.00153 0.00114 2.64658 R7 2.63814 0.00287 -0.00032 0.00151 0.00119 2.63933 R8 2.05326 0.00106 -0.00086 0.00043 -0.00043 2.05282 R9 2.63640 0.00321 -0.00216 -0.00003 -0.00219 2.63420 R10 2.04858 -0.00002 0.00019 0.00071 0.00090 2.04948 R11 2.64742 0.00272 -0.00092 0.00188 0.00095 2.64837 R12 2.58636 -0.00165 0.00150 -0.00304 -0.00154 2.58483 R13 2.61950 0.00086 -0.00098 -0.00097 -0.00196 2.61754 R14 2.05023 0.00069 -0.00019 0.00021 0.00001 2.05025 R15 2.04789 0.00125 -0.00013 0.00178 0.00165 2.04953 R16 2.67909 -0.00030 0.00005 -0.00129 -0.00124 2.67785 R17 2.07448 0.00049 -0.00028 0.00023 -0.00004 2.07444 R18 2.06907 0.00184 -0.00177 0.00143 -0.00034 2.06873 R19 2.06571 -0.00071 0.00090 -0.00066 0.00024 2.06594 R20 2.67595 -0.00069 0.00118 -0.00151 -0.00032 2.67563 R21 2.07690 0.00129 -0.00082 0.00141 0.00060 2.07750 R22 2.07675 0.00080 -0.00098 0.00025 -0.00073 2.07602 R23 2.06536 0.00024 -0.00019 -0.00041 -0.00060 2.06476 R24 2.68286 -0.00090 0.00136 0.00065 0.00201 2.68487 R25 2.06533 -0.00006 0.00045 0.00002 0.00047 2.06580 R26 2.07758 0.00125 -0.00136 0.00049 -0.00087 2.07671 R27 2.07157 0.00028 0.00039 -0.00008 0.00031 2.07188 A1 1.94258 0.00067 0.00927 0.00430 0.01349 1.95607 A2 1.89004 0.00053 -0.00063 -0.00160 -0.00216 1.88787 A3 1.92681 -0.00054 0.00135 0.00020 0.00147 1.92828 A4 1.88776 -0.00103 -0.01085 -0.01412 -0.02493 1.86283 A5 1.88670 0.00074 -0.00134 0.00610 0.00465 1.89134 A6 1.92988 -0.00039 0.00209 0.00491 0.00698 1.93686 A7 2.11228 0.00033 0.00911 0.00734 0.01638 2.12865 A8 2.10312 -0.00090 -0.00817 -0.00898 -0.01723 2.08589 A9 2.06731 0.00058 -0.00066 0.00195 0.00124 2.06855 A10 2.11773 0.00024 -0.00075 -0.00053 -0.00127 2.11646 A11 2.09220 -0.00040 0.00024 -0.00050 -0.00026 2.09194 A12 2.07321 0.00016 0.00050 0.00106 0.00155 2.07476 A13 2.09019 -0.00147 0.00218 -0.00208 0.00009 2.09027 A14 2.07668 0.00117 -0.00314 0.00265 -0.00051 2.07617 A15 2.11632 0.00029 0.00099 -0.00056 0.00041 2.11673 A16 2.08050 0.00146 -0.00201 0.00318 0.00117 2.08167 A17 2.17146 0.00211 -0.00038 -0.00203 -0.00240 2.16906 A18 2.03113 -0.00356 0.00240 -0.00112 0.00127 2.03241 A19 2.10372 -0.00109 0.00096 -0.00207 -0.00111 2.10261 A20 2.07462 -0.00046 0.00278 -0.00001 0.00277 2.07738 A21 2.10478 0.00154 -0.00377 0.00212 -0.00164 2.10313 A22 2.10688 0.00028 0.00029 -0.00040 -0.00010 2.10678 A23 2.08873 -0.00090 0.00304 0.00031 0.00334 2.09208 A24 2.08756 0.00062 -0.00332 0.00010 -0.00323 2.08433 A25 2.05527 0.00271 -0.00066 -0.00567 -0.00633 2.04894 A26 1.94265 0.00120 -0.00145 0.00054 -0.00091 1.94173 A27 1.95544 -0.00108 0.00209 -0.00164 0.00045 1.95589 A28 1.85967 -0.00202 0.00261 -0.00240 0.00021 1.85988 A29 1.90810 -0.00021 0.00180 -0.00060 0.00120 1.90930 A30 1.90037 0.00070 -0.00165 0.00126 -0.00038 1.89999 A31 1.89585 0.00145 -0.00360 0.00297 -0.00063 1.89522 A32 2.00270 0.00055 -0.00709 -0.00840 -0.01549 1.98721 A33 1.95082 -0.00011 -0.00338 -0.00312 -0.00651 1.94431 A34 1.95206 0.00071 -0.00144 0.00043 -0.00102 1.95104 A35 1.86296 0.00004 0.00052 -0.00032 0.00019 1.86315 A36 1.90290 -0.00098 0.00269 -0.00150 0.00117 1.90407 A37 1.89872 0.00016 0.00008 0.00157 0.00164 1.90036 A38 1.89461 0.00021 0.00166 0.00324 0.00490 1.89951 A39 1.99389 -0.00245 -0.00058 -0.00289 -0.00347 1.99042 A40 1.86674 -0.00127 0.00191 -0.00114 0.00077 1.86752 A41 1.93950 0.00028 0.00001 -0.00087 -0.00087 1.93864 A42 1.95266 -0.00073 0.00173 0.00025 0.00198 1.95464 A43 1.89670 0.00074 -0.00128 0.00072 -0.00055 1.89615 A44 1.89983 0.00128 -0.00365 0.00232 -0.00133 1.89849 A45 1.90691 -0.00023 0.00110 -0.00117 -0.00007 1.90684 D1 2.05333 0.00059 0.22845 0.06689 0.29538 2.34871 D2 -1.05445 0.00050 0.22036 0.05614 0.27656 -0.77789 D3 -2.15701 0.00006 0.22028 0.05112 0.27138 -1.88563 D4 1.01840 -0.00003 0.21219 0.04038 0.25256 1.27096 D5 -0.04193 -0.00041 0.22327 0.05626 0.27949 0.23756 D6 3.13347 -0.00050 0.21518 0.04552 0.26067 -2.88904 D7 -1.66535 0.00172 0.14674 0.13345 0.28009 -1.38526 D8 2.54363 0.00132 0.14872 0.14172 0.29053 2.83416 D9 0.45349 0.00195 0.15322 0.14038 0.29360 0.74709 D10 2.95128 0.00094 -0.06146 0.01026 -0.05126 2.90003 D11 -1.22465 0.00145 -0.05698 0.00632 -0.05059 -1.27524 D12 0.83811 0.00150 -0.06399 0.00803 -0.05597 0.78214 D13 -3.09896 -0.00046 -0.00862 -0.01706 -0.02591 -3.12487 D14 0.05248 -0.00050 -0.00755 -0.01993 -0.02767 0.02482 D15 0.00950 -0.00040 -0.00091 -0.00675 -0.00763 0.00187 D16 -3.12224 -0.00044 0.00016 -0.00961 -0.00938 -3.13163 D17 3.10400 0.00044 0.00930 0.01794 0.02701 3.13101 D18 -0.04271 0.00040 0.01111 0.02058 0.03151 -0.01120 D19 -0.00464 0.00035 0.00115 0.00737 0.00853 0.00389 D20 3.13184 0.00032 0.00295 0.01000 0.01303 -3.13831 D21 -0.00778 0.00018 -0.00068 0.00237 0.00165 -0.00613 D22 3.13669 -0.00003 -0.00527 -0.00059 -0.00585 3.13083 D23 3.12407 0.00021 -0.00174 0.00520 0.00337 3.12745 D24 -0.01465 0.00000 -0.00633 0.00223 -0.00413 -0.01878 D25 0.00105 0.00011 0.00200 0.00152 0.00354 0.00459 D26 -3.12580 -0.00058 0.00085 -0.00114 -0.00026 -3.12606 D27 3.13970 0.00033 0.00668 0.00456 0.01122 -3.13226 D28 0.01286 -0.00036 0.00552 0.00190 0.00741 0.02027 D29 0.00371 -0.00016 -0.00176 -0.00088 -0.00262 0.00109 D30 -3.12557 -0.00042 0.00124 -0.00501 -0.00378 -3.12935 D31 3.13172 0.00052 -0.00073 0.00156 0.00086 3.13258 D32 0.00244 0.00026 0.00228 -0.00257 -0.00030 0.00215 D33 0.05217 0.00043 0.01876 -0.00576 0.01299 0.06516 D34 -3.07506 -0.00027 0.01767 -0.00839 0.00928 -3.06577 D35 -0.00189 -0.00008 0.00018 -0.00364 -0.00350 -0.00540 D36 -3.13838 -0.00004 -0.00166 -0.00628 -0.00800 3.13681 D37 3.12718 0.00017 -0.00286 0.00055 -0.00230 3.12488 D38 -0.00931 0.00021 -0.00469 -0.00209 -0.00680 -0.01611 D39 -1.17599 0.00079 -0.03146 0.00812 -0.02334 -1.19933 D40 0.96654 0.00062 -0.02867 0.00655 -0.02212 0.94442 D41 3.03768 0.00051 -0.03026 0.00775 -0.02251 3.01517 D42 -0.90963 -0.00009 0.00374 -0.02477 -0.02104 -0.93067 D43 1.22967 -0.00093 0.00370 -0.02870 -0.02499 1.20468 D44 -2.98372 -0.00025 0.00523 -0.02472 -0.01949 -3.00321 D45 -3.10052 -0.00002 -0.00527 -0.00234 -0.00761 -3.10813 D46 -1.03289 0.00026 -0.00565 -0.00264 -0.00829 -1.04119 D47 1.10382 -0.00036 -0.00301 -0.00460 -0.00760 1.09622 Item Value Threshold Converged? Maximum Force 0.005255 0.000450 NO RMS Force 0.001203 0.000300 NO Maximum Displacement 0.887462 0.001800 NO RMS Displacement 0.258453 0.001200 NO Predicted change in Energy=-8.789236D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.056940 0.080771 -0.151692 2 6 0 0.140562 -0.090341 1.343066 3 6 0 1.121394 0.539992 2.103051 4 6 0 1.197436 0.355440 3.485389 5 6 0 0.272932 -0.468432 4.125430 6 6 0 -0.718475 -1.104939 3.366445 7 6 0 -0.780272 -0.920011 1.995094 8 1 0 -1.551857 -1.424422 1.423684 9 1 0 -1.442995 -1.736153 3.870175 10 8 0 0.250909 -0.700020 5.473333 11 6 0 1.184266 0.006750 6.271689 12 1 0 2.210008 -0.334628 6.081010 13 1 0 1.125611 1.088281 6.112717 14 1 0 0.928517 -0.206804 7.312929 15 1 0 1.983234 0.856999 4.039630 16 1 0 1.841017 1.195590 1.620975 17 8 0 -0.142632 -1.154403 -0.819173 18 6 0 1.037436 -1.922730 -0.966960 19 1 0 1.838874 -1.339558 -1.442574 20 1 0 1.396747 -2.307708 -0.002816 21 1 0 0.784404 -2.767608 -1.611931 22 8 0 -1.063159 0.882425 -0.439552 23 6 0 -1.091401 1.381482 -1.769491 24 1 0 -1.981493 2.010182 -1.856133 25 1 0 -0.205193 1.996390 -1.979738 26 1 0 -1.155648 0.574954 -2.509398 27 1 0 0.981531 0.540192 -0.539915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506842 0.000000 3 C 2.535313 1.391736 0.000000 4 C 3.821588 2.430072 1.396675 0.000000 5 C 4.317644 2.811053 2.413881 1.393960 0.000000 6 C 3.792686 2.421036 2.772558 2.411963 1.401458 7 C 2.512206 1.400509 2.399916 2.785513 2.418985 8 H 2.708440 2.156514 3.386257 3.870032 3.397528 9 H 4.661162 3.406263 3.857415 3.390382 2.148645 10 O 5.682268 4.176481 3.695155 2.441685 1.367831 11 C 6.521976 5.038856 4.203075 2.808064 2.379655 12 H 6.607180 5.175944 4.215945 2.870321 2.755805 13 H 6.434280 5.010892 4.046982 2.728565 2.664532 14 H 7.520832 6.022765 5.266662 3.877950 3.264719 15 H 4.677640 3.400640 2.143268 1.084538 2.165471 16 H 2.751018 2.149977 1.086308 2.143850 3.391188 17 O 1.418102 2.426459 3.606679 4.754436 5.009226 18 C 2.374878 3.081924 3.936625 5.003906 5.350877 19 H 2.618968 3.493508 4.076633 5.250646 5.849247 20 H 2.742640 2.882034 3.552448 4.393138 4.657071 21 H 3.282493 4.039096 4.985466 5.992220 6.202025 22 O 1.407173 2.360708 3.369624 4.559952 4.944594 23 C 2.372301 3.656775 4.538849 5.822826 6.327217 24 H 3.283741 4.376093 5.240660 6.432389 6.856023 25 H 2.660839 3.938911 4.533222 5.876028 6.601290 26 H 2.696917 4.118768 5.144009 6.443808 6.866617 27 H 1.103020 2.156483 2.646664 4.035322 4.825440 6 7 8 9 10 6 C 0.000000 7 C 1.385143 0.000000 8 H 2.137970 1.084566 0.000000 9 H 1.084944 2.149702 2.468672 0.000000 10 O 2.354281 3.634539 4.491590 2.552058 0.000000 11 C 3.646466 4.796619 5.747849 3.963266 1.417057 12 H 4.066724 5.096974 6.085225 4.494051 2.083470 13 H 3.968989 4.961899 5.955631 4.427659 2.090918 14 H 4.369664 5.630985 6.505233 4.451464 2.021516 15 H 3.406113 3.869736 4.954283 4.300256 2.735098 16 H 3.858769 3.389231 4.291268 4.943557 4.578476 17 O 4.225333 2.895103 2.662562 4.900955 6.321152 18 C 4.746620 3.617081 3.559204 5.439230 6.602349 19 H 5.451765 4.342062 4.440686 6.257256 7.124634 20 H 4.156048 3.264469 3.392545 4.836410 5.821152 21 H 5.459610 4.344244 4.059215 6.006554 7.400034 22 O 4.307440 3.042417 3.005332 5.057170 6.260440 23 C 5.718322 4.423321 4.275686 6.453611 7.654603 24 H 6.210839 4.986072 4.768469 6.864081 8.127109 25 H 6.201885 4.963406 5.009865 7.048795 7.938950 26 H 6.126882 4.760911 4.429856 6.791371 8.205361 27 H 4.566851 3.415027 3.759453 5.523492 6.183129 11 12 13 14 15 11 C 0.000000 12 H 1.097745 0.000000 13 H 1.094725 1.789299 0.000000 14 H 1.093249 1.782185 1.776682 0.000000 15 H 2.518604 2.374580 2.255372 3.599805 0.000000 16 H 4.844978 4.729655 4.549623 5.932766 2.446377 17 O 7.306795 7.336175 7.395213 8.256899 5.672125 18 C 7.492829 7.319212 7.693880 8.456526 5.804082 19 H 7.858175 7.599469 7.967783 8.875286 5.907644 20 H 6.691134 6.447276 7.000429 7.625822 5.167272 21 H 8.367103 8.193477 8.640283 9.286098 6.820198 22 O 7.131513 7.396794 6.911246 8.078004 5.417031 23 C 8.469305 8.687617 8.193309 9.438913 6.593508 24 H 8.949708 9.277125 8.602708 9.871924 7.197841 25 H 8.600891 8.731695 8.251275 9.617330 6.505399 26 H 9.105248 9.270926 8.933561 10.071395 7.267867 27 H 6.835467 6.790516 6.676726 7.888470 4.698511 16 17 18 19 20 16 H 0.000000 17 O 3.925768 0.000000 18 C 4.131231 1.415884 0.000000 19 H 3.976470 2.085492 1.099364 0.000000 20 H 3.886795 2.089554 1.098584 1.790445 0.000000 21 H 5.222552 2.022447 1.092626 1.783232 1.782056 22 O 3.574644 2.267191 3.543946 3.790127 4.052015 23 C 4.486523 2.869491 4.011710 4.012162 4.787707 24 H 5.231197 3.804115 5.037098 5.097744 5.787181 25 H 4.218221 3.358322 4.234306 3.949089 4.999969 26 H 5.140542 2.621781 3.664308 3.710880 4.594280 27 H 2.416134 2.052653 2.500296 2.254615 2.927698 21 22 23 24 25 21 H 0.000000 22 O 4.255668 0.000000 23 C 4.556140 1.420772 0.000000 24 H 5.526038 2.030240 1.093177 0.000000 25 H 4.879576 2.085474 1.098945 1.780649 0.000000 26 H 3.967615 2.094602 1.096393 1.780071 1.790080 27 H 3.482760 2.075562 2.552778 3.559890 2.366837 26 27 26 H 0.000000 27 H 2.906477 0.000000 Stoichiometry C10H14O3 Framework group C1[X(C10H14O3)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.918398 -0.145010 0.280075 2 6 0 -0.422950 -0.092853 0.102623 3 6 0 0.452962 -0.455332 1.121601 4 6 0 1.836881 -0.382591 0.947885 5 6 0 2.359648 0.053438 -0.268551 6 6 0 1.483338 0.418403 -1.299553 7 6 0 0.112472 0.348712 -1.113835 8 1 0 -0.550112 0.639557 -1.921719 9 1 0 1.894505 0.746247 -2.248534 10 8 0 3.696295 0.143517 -0.544636 11 6 0 4.599314 -0.309484 0.449043 12 1 0 4.586496 0.348104 1.327938 13 1 0 4.386205 -1.337042 0.760701 14 1 0 5.596017 -0.280898 0.000758 15 1 0 2.484871 -0.664783 1.770503 16 1 0 0.061333 -0.809740 2.070857 17 8 0 -2.554484 1.023185 -0.211585 18 6 0 -2.482253 2.128770 0.670000 19 1 0 -2.851553 1.867633 1.672011 20 1 0 -1.457938 2.516782 0.754331 21 1 0 -3.121478 2.908912 0.249762 22 8 0 -2.412562 -1.224062 -0.475957 23 6 0 -3.750988 -1.584515 -0.164053 24 1 0 -4.003094 -2.446994 -0.786635 25 1 0 -3.846563 -1.873576 0.891877 26 1 0 -4.456023 -0.773697 -0.382175 27 1 0 -2.176814 -0.258855 1.346337 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8501648 0.3718666 0.3556131 Standard basis: 6-31G(d) (6D, 7F) There are 223 symmetry adapted cartesian basis functions of A symmetry. There are 223 symmetry adapted basis functions of A symmetry. 223 basis functions, 420 primitive gaussians, 223 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 801.2630928303 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 223 RedAO= T EigKep= 4.18D-04 NBF= 223 NBsUse= 223 1.00D-06 EigRej= -1.00D+00 NBFU= 223 Initial guess from the checkpoint file: "/scratch/webmo-13362/513789/Gau-15857.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.945834 -0.324607 -0.002082 0.004899 Ang= -37.89 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -615.125190795 A.U. after 14 cycles NFock= 14 Conv=0.48D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009258673 0.002063990 -0.001304241 2 6 0.000999516 -0.001846661 0.000402496 3 6 -0.000725849 -0.000347283 -0.001205549 4 6 0.004402037 0.003518697 -0.000390553 5 6 -0.000825799 0.000192427 0.002683688 6 6 -0.003145384 -0.002031354 0.001361610 7 6 -0.001030934 -0.000779122 0.002047404 8 1 0.000328635 0.000135339 -0.001542804 9 1 0.000350405 -0.000441927 0.001447677 10 8 -0.001373512 0.000935267 -0.001859388 11 6 0.000935718 -0.002561336 0.003854442 12 1 0.000766196 0.000866754 -0.000310038 13 1 -0.000434908 0.001646608 -0.001018191 14 1 -0.000536716 -0.001225234 -0.001147177 15 1 -0.000532746 -0.000283576 0.000019592 16 1 0.001205544 0.000116074 -0.000876707 17 8 0.001800940 -0.001229907 -0.003707555 18 6 -0.002560171 -0.001584255 0.000778402 19 1 0.001495246 0.000307969 -0.000229791 20 1 0.001178982 0.000437367 0.000227879 21 1 -0.000036105 -0.000272595 -0.000184464 22 8 0.005270132 0.001047800 0.001487909 23 6 -0.001912507 -0.001342576 -0.000885674 24 1 -0.000035638 -0.000135048 0.001312349 25 1 0.001365253 0.000334735 -0.000592542 26 1 0.000865498 -0.000648498 0.000431829 27 1 0.001444840 0.003126343 -0.000800603 ------------------------------------------------------------------- Cartesian Forces: Max 0.009258673 RMS 0.001898635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005596459 RMS 0.001460749 Search for a local minimum. Step number 11 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 DE= -7.66D-04 DEPred=-8.79D-04 R= 8.72D-01 TightC=F SS= 1.41D+00 RLast= 8.45D-01 DXNew= 1.9929D+00 2.5349D+00 Trust test= 8.72D-01 RLast= 8.45D-01 DXMaxT set to 1.99D+00 ITU= 1 1 -1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00137 0.00400 0.00778 0.01250 0.01460 Eigenvalues --- 0.01500 0.01760 0.02088 0.02717 0.02779 Eigenvalues --- 0.02815 0.02839 0.02842 0.02850 0.02880 Eigenvalues --- 0.03035 0.06865 0.07988 0.09944 0.10027 Eigenvalues --- 0.10047 0.10552 0.10568 0.10622 0.11044 Eigenvalues --- 0.15049 0.15983 0.15994 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16013 0.16028 Eigenvalues --- 0.16047 0.16173 0.16269 0.19594 0.21942 Eigenvalues --- 0.22535 0.23294 0.24124 0.24769 0.24937 Eigenvalues --- 0.25832 0.26818 0.29752 0.31415 0.31928 Eigenvalues --- 0.31958 0.31982 0.31997 0.32036 0.32043 Eigenvalues --- 0.32073 0.32102 0.32534 0.33231 0.33287 Eigenvalues --- 0.33389 0.33801 0.37956 0.42328 0.42805 Eigenvalues --- 0.43243 0.43793 0.45102 0.50169 0.50428 Eigenvalues --- 0.50739 0.56069 0.56298 0.56712 0.60029 RFO step: Lambda=-2.32165100D-03 EMin= 1.37450539D-03 Quartic linear search produced a step of -0.08717. Iteration 1 RMS(Cart)= 0.07693094 RMS(Int)= 0.00202907 Iteration 2 RMS(Cart)= 0.00386775 RMS(Int)= 0.00009646 Iteration 3 RMS(Cart)= 0.00001011 RMS(Int)= 0.00009630 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009630 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84752 0.00370 0.00038 0.01402 0.01441 2.86193 R2 2.67982 0.00324 0.00070 0.00358 0.00427 2.68410 R3 2.65917 -0.00520 -0.00019 -0.01790 -0.01809 2.64108 R4 2.08441 0.00279 -0.00011 0.01617 0.01606 2.10046 R5 2.63000 0.00109 0.00018 0.00076 0.00097 2.63097 R6 2.64658 0.00298 -0.00010 0.00769 0.00763 2.65421 R7 2.63933 0.00210 -0.00010 0.00519 0.00509 2.64442 R8 2.05282 0.00126 0.00004 0.00409 0.00413 2.05696 R9 2.63420 0.00478 0.00019 0.01022 0.01038 2.64458 R10 2.04948 -0.00051 -0.00008 -0.00046 -0.00054 2.04894 R11 2.64837 0.00211 -0.00008 0.00790 0.00779 2.65616 R12 2.58483 -0.00041 0.00013 -0.00796 -0.00783 2.57700 R13 2.61754 0.00240 0.00017 0.00365 0.00383 2.62137 R14 2.05025 0.00070 -0.00000 0.00169 0.00169 2.05193 R15 2.04953 0.00052 -0.00014 0.00322 0.00308 2.05261 R16 2.67785 0.00062 0.00011 0.00046 0.00057 2.67842 R17 2.07444 0.00050 0.00000 0.00181 0.00182 2.07625 R18 2.06873 0.00180 0.00003 0.00863 0.00866 2.07739 R19 2.06594 -0.00073 -0.00002 -0.00383 -0.00385 2.06209 R20 2.67563 0.00061 0.00003 -0.00162 -0.00159 2.67404 R21 2.07750 0.00135 -0.00005 0.00688 0.00682 2.08432 R22 2.07602 0.00043 0.00006 0.00141 0.00148 2.07750 R23 2.06476 0.00033 0.00005 0.00021 0.00026 2.06502 R24 2.68487 -0.00088 -0.00018 0.00084 0.00067 2.68554 R25 2.06580 -0.00015 -0.00004 -0.00099 -0.00103 2.06477 R26 2.07671 0.00140 0.00008 0.00605 0.00612 2.08283 R27 2.07188 0.00013 -0.00003 -0.00209 -0.00212 2.06977 A1 1.95607 0.00063 -0.00118 0.00882 0.00758 1.96365 A2 1.88787 0.00015 0.00019 0.00138 0.00144 1.88932 A3 1.92828 -0.00016 -0.00013 -0.00621 -0.00638 1.92191 A4 1.86283 0.00128 0.00217 0.01182 0.01394 1.87676 A5 1.89134 -0.00025 -0.00041 0.00092 0.00058 1.89193 A6 1.93686 -0.00164 -0.00061 -0.01652 -0.01715 1.91971 A7 2.12865 -0.00248 -0.00143 -0.00754 -0.00946 2.11920 A8 2.08589 0.00233 0.00150 0.00484 0.00583 2.09172 A9 2.06855 0.00015 -0.00011 0.00341 0.00303 2.07158 A10 2.11646 0.00064 0.00011 0.00293 0.00314 2.11961 A11 2.09194 -0.00056 0.00002 -0.00381 -0.00386 2.08808 A12 2.07476 -0.00008 -0.00013 0.00094 0.00074 2.07550 A13 2.09027 -0.00116 -0.00001 -0.01002 -0.01000 2.08027 A14 2.07617 0.00090 0.00004 0.01226 0.01227 2.08843 A15 2.11673 0.00026 -0.00004 -0.00228 -0.00235 2.11439 A16 2.08167 0.00086 -0.00010 0.01121 0.01103 2.09270 A17 2.16906 0.00327 0.00021 0.00661 0.00672 2.17578 A18 2.03241 -0.00413 -0.00011 -0.01759 -0.01780 2.01461 A19 2.10261 -0.00098 0.00010 -0.00828 -0.00817 2.09444 A20 2.07738 -0.00088 -0.00024 -0.01078 -0.01109 2.06629 A21 2.10313 0.00187 0.00014 0.01923 0.01930 2.12244 A22 2.10678 0.00049 0.00001 0.00076 0.00089 2.10767 A23 2.09208 -0.00175 -0.00029 -0.01464 -0.01500 2.07708 A24 2.08433 0.00126 0.00028 0.01388 0.01409 2.09842 A25 2.04894 0.00560 0.00055 0.01255 0.01310 2.06204 A26 1.94173 0.00140 0.00008 0.00857 0.00866 1.95039 A27 1.95589 -0.00111 -0.00004 -0.01139 -0.01144 1.94445 A28 1.85988 -0.00198 -0.00002 -0.01368 -0.01371 1.84617 A29 1.90930 -0.00032 -0.00010 -0.00642 -0.00652 1.90277 A30 1.89999 0.00062 0.00003 0.00688 0.00694 1.90693 A31 1.89522 0.00142 0.00006 0.01686 0.01688 1.91209 A32 1.98721 0.00148 0.00135 -0.00680 -0.00545 1.98176 A33 1.94431 0.00058 0.00057 0.00276 0.00333 1.94764 A34 1.95104 0.00063 0.00009 0.00459 0.00467 1.95572 A35 1.86315 0.00008 -0.00002 -0.00062 -0.00065 1.86250 A36 1.90407 -0.00126 -0.00010 -0.01564 -0.01574 1.88833 A37 1.90036 -0.00018 -0.00014 0.00095 0.00080 1.90116 A38 1.89951 0.00016 -0.00043 0.00859 0.00814 1.90766 A39 1.99042 -0.00165 0.00030 0.00273 0.00303 1.99345 A40 1.86752 -0.00151 -0.00007 -0.01224 -0.01232 1.85520 A41 1.93864 0.00055 0.00008 0.00233 0.00240 1.94103 A42 1.95464 -0.00100 -0.00017 -0.00674 -0.00693 1.94771 A43 1.89615 0.00079 0.00005 0.00594 0.00599 1.90214 A44 1.89849 0.00146 0.00012 0.01752 0.01762 1.91612 A45 1.90684 -0.00023 0.00001 -0.00599 -0.00599 1.90085 D1 2.34871 -0.00064 -0.02575 -0.02502 -0.05084 2.29787 D2 -0.77789 -0.00106 -0.02411 -0.08206 -0.10613 -0.88402 D3 -1.88563 0.00138 -0.02366 -0.00455 -0.02826 -1.91389 D4 1.27096 0.00096 -0.02201 -0.06160 -0.08355 1.18740 D5 0.23756 -0.00064 -0.02436 -0.02785 -0.05225 0.18531 D6 -2.88904 -0.00106 -0.02272 -0.08490 -0.10754 -2.99658 D7 -1.38526 0.00101 -0.02441 0.13969 0.11534 -1.26992 D8 2.83416 -0.00032 -0.02532 0.12572 0.10034 2.93450 D9 0.74709 0.00104 -0.02559 0.13822 0.11262 0.85972 D10 2.90003 0.00052 0.00447 0.10450 0.10898 3.00901 D11 -1.27524 0.00206 0.00441 0.12234 0.12681 -1.14843 D12 0.78214 0.00163 0.00488 0.12149 0.12630 0.90844 D13 -3.12487 -0.00073 0.00226 -0.07259 -0.07014 3.08817 D14 0.02482 -0.00078 0.00241 -0.08266 -0.08011 -0.05529 D15 0.00187 -0.00030 0.00066 -0.01607 -0.01544 -0.01357 D16 -3.13163 -0.00035 0.00082 -0.02614 -0.02541 3.12615 D17 3.13101 0.00056 -0.00235 0.06675 0.06469 -3.08749 D18 -0.01120 0.00060 -0.00275 0.07439 0.07184 0.06065 D19 0.00389 0.00018 -0.00074 0.01177 0.01101 0.01490 D20 -3.13831 0.00022 -0.00114 0.01941 0.01816 -3.12015 D21 -0.00613 0.00018 -0.00014 0.01080 0.01064 0.00451 D22 3.13083 -0.00003 0.00051 0.00012 0.00054 3.13137 D23 3.12745 0.00023 -0.00029 0.02075 0.02052 -3.13522 D24 -0.01878 0.00002 0.00036 0.01007 0.01041 -0.00836 D25 0.00459 0.00007 -0.00031 -0.00087 -0.00113 0.00346 D26 -3.12606 -0.00066 0.00002 -0.02689 -0.02699 3.13013 D27 -3.13226 0.00028 -0.00098 0.01004 0.00909 -3.12317 D28 0.02027 -0.00045 -0.00065 -0.01599 -0.01677 0.00350 D29 0.00109 -0.00019 0.00023 -0.00337 -0.00318 -0.00209 D30 -3.12935 -0.00042 0.00033 -0.02071 -0.02019 3.13364 D31 3.13258 0.00052 -0.00008 0.02078 0.02051 -3.13009 D32 0.00215 0.00029 0.00003 0.00345 0.00350 0.00564 D33 0.06516 0.00056 -0.00113 0.01982 0.01858 0.08375 D34 -3.06577 -0.00018 -0.00081 -0.00569 -0.00640 -3.07217 D35 -0.00540 0.00006 0.00031 -0.00217 -0.00183 -0.00723 D36 3.13681 0.00003 0.00070 -0.00977 -0.00906 3.12774 D37 3.12488 0.00028 0.00020 0.01523 0.01554 3.14042 D38 -0.01611 0.00025 0.00059 0.00763 0.00831 -0.00780 D39 -1.19933 0.00097 0.00203 0.06479 0.06681 -1.13252 D40 0.94442 0.00078 0.00193 0.05447 0.05637 1.00079 D41 3.01517 0.00065 0.00196 0.06005 0.06205 3.07723 D42 -0.93067 -0.00014 0.00183 -0.06514 -0.06330 -0.99397 D43 1.20468 -0.00090 0.00218 -0.08009 -0.07792 1.12676 D44 -3.00321 -0.00030 0.00170 -0.06745 -0.06574 -3.06895 D45 -3.10813 -0.00005 0.00066 -0.00546 -0.00479 -3.11292 D46 -1.04119 0.00030 0.00072 -0.00438 -0.00367 -1.04486 D47 1.09622 -0.00031 0.00066 -0.01525 -0.01459 1.08163 Item Value Threshold Converged? Maximum Force 0.005596 0.000450 NO RMS Force 0.001461 0.000300 NO Maximum Displacement 0.226233 0.001800 NO RMS Displacement 0.075657 0.001200 NO Predicted change in Energy=-1.372938D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.076387 0.114824 -0.168374 2 6 0 0.175779 -0.107040 1.326452 3 6 0 1.184440 0.484068 2.082467 4 6 0 1.240120 0.330889 3.472309 5 6 0 0.262648 -0.438091 4.113931 6 6 0 -0.755379 -1.047835 3.360616 7 6 0 -0.791645 -0.884924 1.983525 8 1 0 -1.569188 -1.364979 1.396333 9 1 0 -1.496764 -1.645170 3.882710 10 8 0 0.216981 -0.671085 5.456792 11 6 0 1.164497 -0.015002 6.281825 12 1 0 2.189905 -0.345689 6.066561 13 1 0 1.108635 1.076871 6.167057 14 1 0 0.905731 -0.288304 7.306073 15 1 0 2.044046 0.796208 4.031582 16 1 0 1.950406 1.078155 1.587313 17 8 0 -0.091982 -1.098058 -0.888099 18 6 0 1.079344 -1.890095 -0.942978 19 1 0 1.924305 -1.335078 -1.384056 20 1 0 1.384106 -2.245795 0.051609 21 1 0 0.848728 -2.748567 -1.578568 22 8 0 -1.043846 0.912041 -0.418989 23 6 0 -1.163471 1.341689 -1.768319 24 1 0 -2.054856 1.972094 -1.811453 25 1 0 -0.288311 1.936610 -2.076505 26 1 0 -1.275365 0.494046 -2.452865 27 1 0 0.993441 0.619908 -0.541702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514466 0.000000 3 C 2.535825 1.392252 0.000000 4 C 3.828255 2.435017 1.399366 0.000000 5 C 4.321869 2.808413 2.413903 1.399450 0.000000 6 C 3.807543 2.426927 2.782677 2.428039 1.405578 7 C 2.526588 1.404549 2.406001 2.796918 2.418642 8 H 2.710358 2.152255 3.387067 3.883022 3.405890 9 H 4.688674 3.420190 3.868253 3.400555 2.146167 10 O 5.681542 4.168880 3.695460 2.447231 1.363689 11 C 6.542623 5.053886 4.228957 2.831738 2.385812 12 H 6.599504 5.155802 4.191952 2.844291 2.745108 13 H 6.490667 5.069844 4.128079 2.799186 2.688146 14 H 7.531115 6.026737 5.287750 3.897815 3.259718 15 H 4.687814 3.409400 2.152998 1.084253 2.168791 16 H 2.742698 2.149892 1.088494 2.148516 3.395781 17 O 1.420364 2.440912 3.599533 4.778028 5.057829 18 C 2.371842 3.024240 3.847208 4.945036 5.324250 19 H 2.644787 3.451416 3.984152 5.179560 5.813223 20 H 2.707590 2.767590 3.408284 4.285000 4.585622 21 H 3.283925 3.983675 4.895488 5.928541 6.171413 22 O 1.397600 2.360630 3.377233 4.549334 4.906847 23 C 2.366911 3.670151 4.590942 5.853473 6.308907 24 H 3.269764 4.375497 5.279193 6.439609 6.803675 25 H 2.663244 3.996498 4.644989 5.975264 6.653139 26 H 2.681407 4.092721 5.159455 6.439098 6.808611 27 H 1.111518 2.164954 2.634615 4.031956 4.829942 6 7 8 9 10 6 C 0.000000 7 C 1.387169 0.000000 8 H 2.149715 1.086195 0.000000 9 H 1.085837 2.163809 2.503163 0.000000 10 O 2.341234 3.623071 4.489902 2.522598 0.000000 11 C 3.645014 4.801942 5.758776 3.936434 1.417360 12 H 4.060768 5.084447 6.081181 4.477654 2.090485 13 H 3.983093 4.996163 5.991091 4.406342 2.086833 14 H 4.347735 5.618413 6.496882 4.396871 2.010158 15 H 3.418694 3.880965 4.966963 4.303466 2.742688 16 H 3.871138 3.395512 4.288696 4.956644 4.586662 17 O 4.300489 2.963305 2.733499 5.003335 6.366743 18 C 4.753581 3.615990 3.572512 5.475727 6.571660 19 H 5.456659 4.349669 4.464969 6.287980 7.081882 20 H 4.118499 3.212190 3.362450 4.830890 5.749600 21 H 5.464539 4.341946 4.075619 6.045195 7.362835 22 O 4.267288 3.010774 2.959087 5.024846 6.214562 23 C 5.672949 4.378629 4.183979 6.400511 7.626214 24 H 6.128533 4.915293 4.654226 6.769014 8.060709 25 H 6.219916 4.969732 4.960014 7.057035 7.987863 26 H 6.036916 4.670878 4.284697 6.690648 8.133100 27 H 4.589970 3.439160 3.776615 5.559417 6.184779 11 12 13 14 15 11 C 0.000000 12 H 1.098706 0.000000 13 H 1.099308 1.789670 0.000000 14 H 1.091209 1.785718 1.789478 0.000000 15 H 2.548581 2.338021 2.348195 3.632385 0.000000 16 H 4.883758 4.706203 4.656461 5.971832 2.462257 17 O 7.359318 7.358014 7.479774 8.294311 5.688068 18 C 7.464650 7.263069 7.704306 8.404922 5.735252 19 H 7.815731 7.520713 7.968822 8.812013 5.821155 20 H 6.621198 6.359195 6.965250 7.529135 5.052671 21 H 8.328138 8.125305 8.642698 9.219165 6.742996 22 O 7.115975 7.355365 6.930826 8.057187 5.418125 23 C 8.489103 8.687791 8.258498 9.448972 6.650155 24 H 8.933864 9.244091 8.629352 9.849048 7.233585 25 H 8.705235 8.812489 8.405172 9.716416 6.636951 26 H 9.083330 9.235468 8.962489 10.030261 7.290943 27 H 6.855136 6.784765 6.725291 7.900640 4.695719 16 17 18 19 20 16 H 0.000000 17 O 3.877488 0.000000 18 C 3.996452 1.415040 0.000000 19 H 3.827977 2.089872 1.102975 0.000000 20 H 3.705095 2.092651 1.099366 1.783915 0.000000 21 H 5.087268 2.021351 1.092764 1.786799 1.787984 22 O 3.608100 2.273018 3.554500 3.845884 4.011028 23 C 4.585406 2.806286 4.019432 4.104521 4.761547 24 H 5.328495 3.759161 5.049155 5.191703 5.752221 25 H 4.378625 3.264975 4.218891 4.009875 4.981803 26 H 5.202867 2.526595 3.675397 3.837439 4.566389 27 H 2.378755 2.061442 2.543328 2.323368 2.952438 21 22 23 24 25 21 H 0.000000 22 O 4.280948 0.000000 23 C 4.562361 1.421126 0.000000 24 H 5.547042 2.021091 1.092630 0.000000 25 H 4.846822 2.089960 1.102186 1.786671 0.000000 26 H 3.973751 2.089252 1.095273 1.789872 1.787992 27 H 3.527415 2.061781 2.584149 3.568304 2.394204 26 27 26 H 0.000000 27 H 2.969153 0.000000 Stoichiometry C10H14O3 Framework group C1[X(C10H14O3)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.926869 -0.113247 0.319407 2 6 0 -0.426197 -0.037768 0.129948 3 6 0 0.449301 -0.191422 1.201516 4 6 0 1.836507 -0.184830 1.017558 5 6 0 2.353234 -0.014590 -0.271812 6 6 0 1.479792 0.151064 -1.360530 7 6 0 0.107733 0.143171 -1.156496 8 1 0 -0.570408 0.283718 -1.993270 9 1 0 1.907328 0.288734 -2.349116 10 8 0 3.681995 0.022323 -0.576243 11 6 0 4.613229 -0.224083 0.463467 12 1 0 4.574224 0.554330 1.237875 13 1 0 4.442154 -1.203965 0.931486 14 1 0 5.596400 -0.212019 -0.009785 15 1 0 2.491837 -0.297348 1.873996 16 1 0 0.052301 -0.318141 2.207077 17 8 0 -2.608617 0.965518 -0.304227 18 6 0 -2.445992 2.200600 0.366940 19 1 0 -2.775649 2.138055 1.417639 20 1 0 -1.401247 2.542599 0.354756 21 1 0 -3.070289 2.927982 -0.157752 22 8 0 -2.383332 -1.296030 -0.268769 23 6 0 -3.752892 -1.580867 -0.018227 24 1 0 -3.961684 -2.535862 -0.506316 25 1 0 -3.948517 -1.679922 1.061927 26 1 0 -4.407635 -0.804214 -0.427791 27 1 0 -2.176262 -0.106615 1.402565 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8550877 0.3711652 0.3566420 Standard basis: 6-31G(d) (6D, 7F) There are 223 symmetry adapted cartesian basis functions of A symmetry. There are 223 symmetry adapted basis functions of A symmetry. 223 basis functions, 420 primitive gaussians, 223 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 801.1911568088 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 223 RedAO= T EigKep= 4.29D-04 NBF= 223 NBsUse= 223 1.00D-06 EigRej= -1.00D+00 NBFU= 223 Initial guess from the checkpoint file: "/scratch/webmo-13362/513789/Gau-15857.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.996955 0.077981 -0.000400 0.000176 Ang= 8.95 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -615.126190939 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001119699 0.001525127 0.000200929 2 6 -0.001695836 0.000972898 -0.000114654 3 6 0.000541879 0.000407742 0.000002553 4 6 -0.000474904 -0.001289593 -0.000353147 5 6 0.000238008 -0.000428642 -0.001022940 6 6 0.001215893 0.000025717 -0.001210255 7 6 -0.000115883 -0.000153702 0.000198813 8 1 -0.000192567 0.000643085 0.000309749 9 1 0.000053727 0.000093938 -0.000213424 10 8 -0.000455410 0.000537264 0.000852399 11 6 0.000263253 0.000629347 -0.000040354 12 1 -0.000201426 -0.000067049 -0.000033432 13 1 0.000045937 -0.000763013 0.000597242 14 1 0.000313918 0.000274563 0.000407438 15 1 -0.000287425 0.000096285 -0.000228237 16 1 -0.000500869 0.000384397 0.000126297 17 8 0.000579925 -0.000752138 -0.000322975 18 6 0.000694747 -0.000143738 -0.000511879 19 1 -0.000523716 -0.000218774 -0.000180535 20 1 -0.000411610 -0.000145129 -0.000235748 21 1 0.000205348 -0.000174515 0.000182015 22 8 0.000291805 -0.000303194 0.001292981 23 6 0.000283749 -0.000183802 -0.000438452 24 1 0.000081163 -0.000073336 -0.000250405 25 1 -0.000126039 -0.000283885 0.000337096 26 1 -0.000292030 0.000157135 -0.000084826 27 1 -0.000651337 -0.000766988 0.000733750 ------------------------------------------------------------------- Cartesian Forces: Max 0.001695836 RMS 0.000555574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002002693 RMS 0.000486519 Search for a local minimum. Step number 12 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 12 DE= -1.00D-03 DEPred=-1.37D-03 R= 7.28D-01 TightC=F SS= 1.41D+00 RLast= 4.16D-01 DXNew= 3.3517D+00 1.2484D+00 Trust test= 7.28D-01 RLast= 4.16D-01 DXMaxT set to 1.99D+00 ITU= 1 1 1 -1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00135 0.00433 0.00985 0.01209 0.01462 Eigenvalues --- 0.01507 0.01769 0.02092 0.02741 0.02786 Eigenvalues --- 0.02819 0.02840 0.02845 0.02849 0.02886 Eigenvalues --- 0.03235 0.06883 0.07835 0.09978 0.10074 Eigenvalues --- 0.10079 0.10529 0.10615 0.10680 0.11023 Eigenvalues --- 0.15196 0.15990 0.15994 0.15999 0.16000 Eigenvalues --- 0.16000 0.16002 0.16010 0.16019 0.16030 Eigenvalues --- 0.16052 0.16176 0.16367 0.19777 0.21930 Eigenvalues --- 0.22698 0.23404 0.24128 0.24746 0.25074 Eigenvalues --- 0.25748 0.26687 0.29450 0.31472 0.31921 Eigenvalues --- 0.31969 0.31982 0.31996 0.32034 0.32043 Eigenvalues --- 0.32074 0.32103 0.32550 0.33231 0.33286 Eigenvalues --- 0.33397 0.33778 0.37817 0.41666 0.42810 Eigenvalues --- 0.43144 0.43861 0.44534 0.50295 0.50478 Eigenvalues --- 0.50621 0.56063 0.56236 0.56710 0.59533 RFO step: Lambda=-2.59268849D-04 EMin= 1.35365778D-03 Quartic linear search produced a step of -0.13215. Iteration 1 RMS(Cart)= 0.07884582 RMS(Int)= 0.00157929 Iteration 2 RMS(Cart)= 0.00282974 RMS(Int)= 0.00001209 Iteration 3 RMS(Cart)= 0.00000434 RMS(Int)= 0.00001190 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86193 -0.00099 -0.00190 -0.00042 -0.00233 2.85960 R2 2.68410 0.00170 -0.00056 0.00399 0.00342 2.68752 R3 2.64108 -0.00074 0.00239 -0.00298 -0.00059 2.64049 R4 2.10046 -0.00113 -0.00212 -0.00202 -0.00414 2.09633 R5 2.63097 -0.00013 -0.00013 0.00094 0.00081 2.63179 R6 2.65421 -0.00064 -0.00101 -0.00078 -0.00179 2.65242 R7 2.64442 -0.00034 -0.00067 -0.00048 -0.00115 2.64326 R8 2.05696 -0.00020 -0.00055 -0.00012 -0.00067 2.05629 R9 2.64458 -0.00068 -0.00137 0.00059 -0.00077 2.64380 R10 2.04894 -0.00029 0.00007 -0.00068 -0.00060 2.04834 R11 2.65616 -0.00017 -0.00103 -0.00044 -0.00146 2.65469 R12 2.57700 0.00165 0.00103 0.00261 0.00364 2.58064 R13 2.62137 -0.00078 -0.00051 0.00013 -0.00038 2.62099 R14 2.05193 -0.00019 -0.00022 -0.00014 -0.00037 2.05157 R15 2.05261 -0.00031 -0.00041 -0.00070 -0.00111 2.05150 R16 2.67842 0.00086 -0.00008 0.00164 0.00156 2.67999 R17 2.07625 -0.00016 -0.00024 -0.00041 -0.00065 2.07561 R18 2.07739 -0.00082 -0.00114 -0.00116 -0.00231 2.07508 R19 2.06209 0.00024 0.00051 0.00032 0.00083 2.06292 R20 2.67404 0.00038 0.00021 0.00130 0.00151 2.67555 R21 2.08432 -0.00044 -0.00090 -0.00074 -0.00164 2.08268 R22 2.07750 -0.00028 -0.00020 -0.00055 -0.00074 2.07676 R23 2.06502 -0.00001 -0.00003 0.00002 -0.00001 2.06501 R24 2.68554 0.00030 -0.00009 -0.00046 -0.00054 2.68499 R25 2.06477 -0.00010 0.00014 -0.00025 -0.00011 2.06466 R26 2.08283 -0.00035 -0.00081 -0.00032 -0.00113 2.08170 R27 2.06977 -0.00004 0.00028 0.00027 0.00055 2.07032 A1 1.96365 0.00065 -0.00100 0.00184 0.00085 1.96450 A2 1.88932 -0.00067 -0.00019 -0.00171 -0.00189 1.88743 A3 1.92191 -0.00017 0.00084 -0.00103 -0.00018 1.92173 A4 1.87676 -0.00005 -0.00184 0.00264 0.00081 1.87757 A5 1.89193 -0.00021 -0.00008 -0.00106 -0.00115 1.89078 A6 1.91971 0.00046 0.00227 -0.00063 0.00164 1.92135 A7 2.11920 -0.00035 0.00125 -0.00421 -0.00294 2.11626 A8 2.09172 0.00036 -0.00077 0.00472 0.00397 2.09569 A9 2.07158 0.00000 -0.00040 -0.00017 -0.00057 2.07102 A10 2.11961 -0.00022 -0.00042 -0.00027 -0.00069 2.11892 A11 2.08808 0.00007 0.00051 -0.00006 0.00045 2.08853 A12 2.07550 0.00015 -0.00010 0.00034 0.00024 2.07574 A13 2.08027 0.00048 0.00132 0.00123 0.00255 2.08282 A14 2.08843 -0.00037 -0.00162 -0.00068 -0.00231 2.08612 A15 2.11439 -0.00011 0.00031 -0.00046 -0.00016 2.11423 A16 2.09270 -0.00072 -0.00146 -0.00203 -0.00349 2.08921 A17 2.17578 0.00010 -0.00089 0.00135 0.00047 2.17625 A18 2.01461 0.00062 0.00235 0.00074 0.00309 2.01771 A19 2.09444 0.00064 0.00108 0.00173 0.00281 2.09726 A20 2.06629 -0.00017 0.00147 -0.00064 0.00082 2.06711 A21 2.12244 -0.00046 -0.00255 -0.00107 -0.00362 2.11882 A22 2.10767 -0.00018 -0.00012 -0.00042 -0.00055 2.10712 A23 2.07708 0.00017 0.00198 0.00017 0.00216 2.07924 A24 2.09842 0.00000 -0.00186 0.00025 -0.00161 2.09681 A25 2.06204 0.00093 -0.00173 0.00498 0.00325 2.06529 A26 1.95039 -0.00037 -0.00114 -0.00110 -0.00225 1.94814 A27 1.94445 0.00047 0.00151 0.00206 0.00357 1.94802 A28 1.84617 0.00068 0.00181 0.00164 0.00345 1.84963 A29 1.90277 0.00002 0.00086 0.00007 0.00093 1.90371 A30 1.90693 -0.00023 -0.00092 -0.00014 -0.00106 1.90587 A31 1.91209 -0.00059 -0.00223 -0.00260 -0.00483 1.90726 A32 1.98176 0.00200 0.00072 0.00848 0.00920 1.99096 A33 1.94764 -0.00013 -0.00044 0.00056 0.00011 1.94775 A34 1.95572 -0.00022 -0.00062 -0.00004 -0.00066 1.95506 A35 1.86250 0.00033 0.00009 0.00075 0.00083 1.86334 A36 1.88833 0.00046 0.00208 0.00186 0.00393 1.89227 A37 1.90116 -0.00014 -0.00011 -0.00097 -0.00108 1.90008 A38 1.90766 -0.00032 -0.00108 -0.00230 -0.00338 1.90428 A39 1.99345 -0.00115 -0.00040 -0.00520 -0.00560 1.98785 A40 1.85520 0.00037 0.00163 0.00147 0.00310 1.85830 A41 1.94103 -0.00051 -0.00032 -0.00217 -0.00248 1.93855 A42 1.94771 0.00029 0.00092 0.00073 0.00165 1.94936 A43 1.90214 0.00005 -0.00079 0.00103 0.00023 1.90237 A44 1.91612 -0.00033 -0.00233 -0.00119 -0.00352 1.91259 A45 1.90085 0.00012 0.00079 0.00015 0.00095 1.90179 D1 2.29787 -0.00011 0.00672 -0.09376 -0.08704 2.21083 D2 -0.88402 0.00020 0.01402 -0.08368 -0.06966 -0.95367 D3 -1.91389 -0.00022 0.00373 -0.09050 -0.08676 -2.00065 D4 1.18740 0.00009 0.01104 -0.08041 -0.06938 1.11803 D5 0.18531 -0.00016 0.00690 -0.09293 -0.08603 0.09928 D6 -2.99658 0.00015 0.01421 -0.08285 -0.06864 -3.06523 D7 -1.26992 -0.00043 -0.01524 -0.05105 -0.06629 -1.33622 D8 2.93450 0.00005 -0.01326 -0.05174 -0.06500 2.86951 D9 0.85972 -0.00036 -0.01488 -0.05188 -0.06676 0.79295 D10 3.00901 -0.00000 -0.01440 0.02663 0.01223 3.02124 D11 -1.14843 0.00036 -0.01676 0.02940 0.01263 -1.13580 D12 0.90844 0.00033 -0.01669 0.02931 0.01263 0.92107 D13 3.08817 0.00063 0.00927 0.01544 0.02465 3.11282 D14 -0.05529 0.00064 0.01059 0.01503 0.02557 -0.02972 D15 -0.01357 0.00032 0.00204 0.00535 0.00740 -0.00617 D16 3.12615 0.00033 0.00336 0.00495 0.00832 3.13447 D17 -3.08749 -0.00060 -0.00855 -0.01619 -0.02481 -3.11229 D18 0.06065 -0.00063 -0.00949 -0.01573 -0.02527 0.03538 D19 0.01490 -0.00031 -0.00145 -0.00648 -0.00793 0.00697 D20 -3.12015 -0.00034 -0.00240 -0.00601 -0.00839 -3.12854 D21 0.00451 -0.00019 -0.00141 -0.00307 -0.00449 0.00003 D22 3.13137 0.00008 -0.00007 0.00398 0.00391 3.13528 D23 -3.13522 -0.00020 -0.00271 -0.00267 -0.00540 -3.14062 D24 -0.00836 0.00007 -0.00138 0.00438 0.00300 -0.00536 D25 0.00346 0.00005 0.00015 0.00179 0.00193 0.00540 D26 3.13013 0.00027 0.00357 0.00718 0.01076 3.14090 D27 -3.12317 -0.00022 -0.00120 -0.00537 -0.00659 -3.12975 D28 0.00350 -0.00000 0.00222 0.00002 0.00225 0.00575 D29 -0.00209 -0.00004 0.00042 -0.00294 -0.00252 -0.00461 D30 3.13364 0.00013 0.00267 0.00042 0.00307 3.13671 D31 -3.13009 -0.00024 -0.00271 -0.00786 -0.01055 -3.14064 D32 0.00564 -0.00007 -0.00046 -0.00450 -0.00496 0.00068 D33 0.08375 -0.00043 -0.00246 -0.04651 -0.04897 0.03478 D34 -3.07217 -0.00023 0.00085 -0.04136 -0.04051 -3.11268 D35 -0.00723 0.00018 0.00024 0.00533 0.00557 -0.00166 D36 3.12774 0.00020 0.00120 0.00486 0.00605 3.13379 D37 3.14042 -0.00000 -0.00205 0.00186 -0.00020 3.14022 D38 -0.00780 0.00002 -0.00110 0.00138 0.00028 -0.00752 D39 -1.13252 0.00012 -0.00883 0.04295 0.03413 -1.09839 D40 1.00079 0.00023 -0.00745 0.04374 0.03629 1.03708 D41 3.07723 0.00019 -0.00820 0.04272 0.03451 3.11174 D42 -0.99397 -0.00024 0.00836 -0.02197 -0.01361 -1.00758 D43 1.12676 0.00011 0.01030 -0.01920 -0.00890 1.11786 D44 -3.06895 -0.00020 0.00869 -0.02157 -0.01288 -3.08183 D45 -3.11292 0.00019 0.00063 0.01660 0.01724 -3.09568 D46 -1.04486 0.00020 0.00048 0.01754 0.01803 -1.02683 D47 1.08163 0.00019 0.00193 0.01672 0.01865 1.10028 Item Value Threshold Converged? Maximum Force 0.002003 0.000450 NO RMS Force 0.000487 0.000300 NO Maximum Displacement 0.259606 0.001800 NO RMS Displacement 0.078968 0.001200 NO Predicted change in Energy=-1.618054D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.064257 0.116002 -0.156084 2 6 0 0.142852 -0.084202 1.341788 3 6 0 1.182262 0.462559 2.090279 4 6 0 1.239767 0.308256 3.479308 5 6 0 0.232092 -0.410528 4.131424 6 6 0 -0.817287 -0.971626 3.384801 7 6 0 -0.857441 -0.809280 2.007951 8 1 0 -1.664668 -1.249200 1.430545 9 1 0 -1.585803 -1.529174 3.911247 10 8 0 0.180189 -0.628365 5.478554 11 6 0 1.191773 -0.057388 6.292149 12 1 0 2.183994 -0.458774 6.045596 13 1 0 1.214504 1.036683 6.201113 14 1 0 0.939955 -0.328431 7.319194 15 1 0 2.065911 0.741663 4.031172 16 1 0 1.969958 1.022067 1.589739 17 8 0 -0.057660 -1.110938 -0.864842 18 6 0 1.151420 -1.840198 -0.969256 19 1 0 1.941183 -1.248209 -1.459624 20 1 0 1.521484 -2.167071 0.012551 21 1 0 0.937193 -2.719521 -1.581642 22 8 0 -1.073071 0.878664 -0.434004 23 6 0 -1.183712 1.272251 -1.794750 24 1 0 -2.078903 1.894624 -1.865440 25 1 0 -0.309418 1.864681 -2.108015 26 1 0 -1.284403 0.407275 -2.459537 27 1 0 0.972266 0.639870 -0.518975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513234 0.000000 3 C 2.533019 1.392681 0.000000 4 C 3.825553 2.434387 1.398755 0.000000 5 C 4.322976 2.810075 2.414824 1.399041 0.000000 6 C 3.807613 2.425550 2.780444 2.424563 1.404804 7 C 2.527591 1.403601 2.405149 2.795007 2.419757 8 H 2.714838 2.152261 3.386795 3.880573 3.405263 9 H 4.687481 3.417355 3.865891 3.398025 2.145831 10 O 5.684774 4.172570 3.697928 2.448867 1.365616 11 C 6.548363 5.060339 4.233928 2.836913 2.390487 12 H 6.579094 5.141243 4.182924 2.840023 2.734283 13 H 6.525693 5.100771 4.150857 2.817707 2.709828 14 H 7.539505 6.035263 5.293952 3.903842 3.266449 15 H 4.683074 3.407785 2.150768 1.083932 2.168061 16 H 2.738712 2.150262 1.088142 2.147830 3.395978 17 O 1.422175 2.442049 3.570160 4.750691 5.053434 18 C 2.381153 3.072728 3.829412 4.940990 5.376435 19 H 2.661417 3.526587 4.013041 5.225669 5.906142 20 H 2.713736 2.829459 3.368528 4.269076 4.659730 21 H 3.291569 4.015262 4.865049 5.905269 6.202237 22 O 1.397286 2.357756 3.410524 4.581331 4.920223 23 C 2.362111 3.665734 4.620269 5.883725 6.321058 24 H 3.267802 4.374729 5.322943 6.488179 6.827649 25 H 2.647178 3.987961 4.670838 6.003383 6.663363 26 H 2.685073 4.090070 5.175743 6.453767 6.812438 27 H 1.109328 2.162093 2.623689 4.020919 4.824666 6 7 8 9 10 6 C 0.000000 7 C 1.386970 0.000000 8 H 2.148073 1.085607 0.000000 9 H 1.085644 2.161318 2.497697 0.000000 10 O 2.344480 3.626912 4.491693 2.527179 0.000000 11 C 3.650319 4.808219 5.763234 3.943321 1.418187 12 H 4.043580 5.067125 6.060996 4.462350 2.089386 13 H 4.011620 5.028235 6.022725 4.434955 2.089087 14 H 4.356725 5.627713 6.504465 4.408553 2.013743 15 H 3.415551 3.878768 4.964274 4.301872 2.743691 16 H 3.868564 3.394542 4.288881 4.953954 4.588036 17 O 4.319248 2.997263 2.805422 5.032014 6.366169 18 C 4.856752 3.736586 3.746822 5.604323 6.632200 19 H 5.581586 4.477614 4.621172 6.431549 7.184957 20 H 4.274460 3.388878 3.606210 5.026129 5.834712 21 H 5.549675 4.444650 4.243206 6.160704 7.402186 22 O 4.251149 2.976372 2.890386 4.994175 6.228975 23 C 5.656588 4.347385 4.122081 6.369306 7.640256 24 H 6.113271 4.879162 4.573700 6.733175 8.087225 25 H 6.202709 4.938782 4.904524 7.027014 8.000689 26 H 6.022943 4.649811 4.245143 6.665400 8.138234 27 H 4.586816 3.439944 3.784525 5.556558 6.181113 11 12 13 14 15 11 C 0.000000 12 H 1.098363 0.000000 13 H 1.098087 1.788991 0.000000 14 H 1.091649 1.785126 1.785782 0.000000 15 H 2.552374 2.347955 2.349591 3.636477 0.000000 16 H 4.887070 4.700357 4.672868 5.975902 2.459356 17 O 7.341224 7.294140 7.493891 8.281666 5.649127 18 C 7.477168 7.223758 7.726230 8.427844 5.701455 19 H 7.878429 7.550529 8.027184 8.883473 5.841574 20 H 6.632708 6.305142 6.975427 7.556838 4.990636 21 H 8.315549 8.052344 8.646228 9.216409 6.690104 22 O 7.158690 7.374444 7.020167 8.100705 5.459833 23 C 8.532807 8.706831 8.351093 9.494004 6.692006 24 H 9.002995 9.289524 8.755105 9.920331 7.299236 25 H 8.747038 8.837246 8.488200 9.759249 6.677798 26 H 9.107105 9.225892 9.035903 10.055476 7.312026 27 H 6.850238 6.765271 6.736151 7.897819 4.680840 16 17 18 19 20 16 H 0.000000 17 O 3.832220 0.000000 18 C 3.925687 1.415838 0.000000 19 H 3.801788 2.089971 1.102105 0.000000 20 H 3.585979 2.092589 1.098972 1.785428 0.000000 21 H 5.012359 2.022640 1.092758 1.785397 1.785511 22 O 3.657339 2.274906 3.553458 3.828996 4.025869 23 C 4.632817 2.795052 3.977640 4.028648 4.734275 24 H 5.393783 3.757662 5.018668 5.118904 5.743431 25 H 4.424810 3.234682 4.142095 3.895600 4.909585 26 H 5.231201 2.520500 3.633910 3.760965 4.539986 27 H 2.363925 2.060509 2.526971 2.321306 2.909136 21 22 23 24 25 21 H 0.000000 22 O 4.278454 0.000000 23 C 4.525251 1.420838 0.000000 24 H 5.519756 2.023087 1.092571 0.000000 25 H 4.779750 2.087513 1.101589 1.786286 0.000000 26 H 3.934849 2.090371 1.095566 1.787845 1.788350 27 H 3.523634 2.060982 2.583747 3.563286 2.380741 26 27 26 H 0.000000 27 H 2.985370 0.000000 Stoichiometry C10H14O3 Framework group C1[X(C10H14O3)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.920526 -0.050489 0.329803 2 6 0 -0.420955 -0.041091 0.127134 3 6 0 0.452654 0.098754 1.202685 4 6 0 1.839616 0.073774 1.023160 5 6 0 2.361246 -0.095223 -0.263953 6 6 0 1.488574 -0.230617 -1.356466 7 6 0 0.115929 -0.202430 -1.159653 8 1 0 -0.558053 -0.299831 -2.005115 9 1 0 1.915535 -0.356097 -2.346709 10 8 0 3.692932 -0.135106 -0.563831 11 6 0 4.625609 -0.039744 0.500253 12 1 0 4.549155 0.924729 1.020203 13 1 0 4.493252 -0.851266 1.228065 14 1 0 5.613153 -0.123559 0.042618 15 1 0 2.491511 0.191381 1.881130 16 1 0 0.054099 0.231478 2.206474 17 8 0 -2.587476 0.903514 -0.487288 18 6 0 -2.476975 2.237323 -0.025401 19 1 0 -2.866533 2.345168 0.999904 20 1 0 -1.437625 2.594029 -0.041270 21 1 0 -3.077304 2.854575 -0.698249 22 8 0 -2.399155 -1.315281 -0.021800 23 6 0 -3.776266 -1.510634 0.268345 24 1 0 -4.007697 -2.542174 -0.007471 25 1 0 -3.978143 -1.372718 1.342460 26 1 0 -4.411760 -0.826043 -0.304148 27 1 0 -2.163434 0.167572 1.390017 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8675921 0.3687434 0.3551539 Standard basis: 6-31G(d) (6D, 7F) There are 223 symmetry adapted cartesian basis functions of A symmetry. There are 223 symmetry adapted basis functions of A symmetry. 223 basis functions, 420 primitive gaussians, 223 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 800.4524014541 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 223 RedAO= T EigKep= 4.26D-04 NBF= 223 NBsUse= 223 1.00D-06 EigRej= -1.00D+00 NBFU= 223 Initial guess from the checkpoint file: "/scratch/webmo-13362/513789/Gau-15857.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.994124 0.108249 0.000422 -0.000157 Ang= 12.43 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -615.126316339 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000231419 0.000634230 0.000677209 2 6 0.000015863 0.000993954 -0.000417240 3 6 0.000083513 -0.000337641 -0.000297547 4 6 -0.000099306 -0.000574628 0.000515643 5 6 0.000750647 0.000334058 0.000061951 6 6 -0.000134735 -0.000176442 -0.000688745 7 6 0.000184741 -0.000699047 0.000399564 8 1 -0.000246014 0.000301562 0.000028368 9 1 -0.000012363 0.000024533 0.000030339 10 8 -0.000316001 0.000181557 0.000003468 11 6 0.000184877 -0.000124419 -0.000251685 12 1 0.000011373 0.000028926 -0.000049563 13 1 -0.000075718 0.000022932 -0.000005904 14 1 -0.000059029 -0.000066790 -0.000061552 15 1 -0.000060009 0.000148938 0.000065384 16 1 -0.000205986 0.000305477 0.000029307 17 8 0.000284995 -0.000813978 -0.000665839 18 6 -0.000530919 0.000490383 0.000326292 19 1 -0.000062730 0.000076514 -0.000046227 20 1 -0.000036865 -0.000099200 0.000190271 21 1 -0.000044870 -0.000062879 0.000098086 22 8 0.000312589 -0.000572956 0.000385131 23 6 -0.000463157 -0.000070359 -0.000904959 24 1 0.000050308 0.000102395 0.000112407 25 1 0.000033631 -0.000058901 0.000013167 26 1 0.000044434 0.000197010 0.000200021 27 1 0.000159310 -0.000185230 0.000252652 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993954 RMS 0.000335243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000827295 RMS 0.000247927 Search for a local minimum. Step number 13 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 DE= -1.25D-04 DEPred=-1.62D-04 R= 7.75D-01 TightC=F SS= 1.41D+00 RLast= 2.51D-01 DXNew= 3.3517D+00 7.5411D-01 Trust test= 7.75D-01 RLast= 2.51D-01 DXMaxT set to 1.99D+00 ITU= 1 1 1 1 -1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00187 0.00434 0.01031 0.01113 0.01453 Eigenvalues --- 0.01506 0.01770 0.02062 0.02684 0.02743 Eigenvalues --- 0.02798 0.02823 0.02841 0.02847 0.02853 Eigenvalues --- 0.02903 0.06898 0.07895 0.09957 0.10063 Eigenvalues --- 0.10069 0.10527 0.10602 0.10663 0.11045 Eigenvalues --- 0.15199 0.15966 0.15991 0.15997 0.15999 Eigenvalues --- 0.16000 0.16002 0.16012 0.16019 0.16022 Eigenvalues --- 0.16047 0.16183 0.16430 0.20046 0.21935 Eigenvalues --- 0.22640 0.23511 0.24150 0.24861 0.25714 Eigenvalues --- 0.25813 0.27012 0.30042 0.31462 0.31917 Eigenvalues --- 0.31964 0.31988 0.32017 0.32037 0.32055 Eigenvalues --- 0.32097 0.32149 0.32546 0.33235 0.33283 Eigenvalues --- 0.33394 0.33781 0.38055 0.40636 0.42849 Eigenvalues --- 0.43637 0.43853 0.44711 0.50414 0.50502 Eigenvalues --- 0.50909 0.56177 0.56258 0.56786 0.60030 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 RFO step: Lambda=-9.36790788D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.83721 0.16279 Iteration 1 RMS(Cart)= 0.02988216 RMS(Int)= 0.00028121 Iteration 2 RMS(Cart)= 0.00043730 RMS(Int)= 0.00000138 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85960 -0.00068 0.00038 -0.00098 -0.00061 2.85899 R2 2.68752 0.00043 -0.00056 0.00130 0.00075 2.68827 R3 2.64049 -0.00016 0.00010 -0.00036 -0.00027 2.64022 R4 2.09633 -0.00004 0.00067 -0.00143 -0.00076 2.09557 R5 2.63179 -0.00011 -0.00013 0.00008 -0.00005 2.63174 R6 2.65242 0.00014 0.00029 -0.00052 -0.00023 2.65220 R7 2.64326 0.00024 0.00019 -0.00032 -0.00014 2.64313 R8 2.05629 -0.00001 0.00011 -0.00030 -0.00019 2.05610 R9 2.64380 -0.00050 0.00013 -0.00081 -0.00069 2.64312 R10 2.04834 0.00005 0.00010 -0.00023 -0.00013 2.04821 R11 2.65469 0.00024 0.00024 -0.00041 -0.00018 2.65452 R12 2.58064 -0.00036 -0.00059 0.00133 0.00074 2.58138 R13 2.62099 -0.00059 0.00006 -0.00075 -0.00069 2.62030 R14 2.05157 0.00001 0.00006 -0.00009 -0.00004 2.05153 R15 2.05150 0.00005 0.00018 -0.00057 -0.00039 2.05111 R16 2.67999 -0.00022 -0.00025 0.00058 0.00032 2.68031 R17 2.07561 0.00001 0.00011 -0.00031 -0.00020 2.07540 R18 2.07508 0.00002 0.00038 -0.00109 -0.00071 2.07437 R19 2.06292 -0.00003 -0.00014 0.00035 0.00022 2.06314 R20 2.67555 -0.00083 -0.00025 -0.00026 -0.00050 2.67504 R21 2.08268 0.00002 0.00027 -0.00057 -0.00031 2.08237 R22 2.07676 0.00019 0.00012 -0.00029 -0.00017 2.07658 R23 2.06501 0.00000 0.00000 -0.00007 -0.00007 2.06494 R24 2.68499 0.00063 0.00009 0.00139 0.00148 2.68648 R25 2.06466 0.00001 0.00002 0.00000 0.00002 2.06468 R26 2.08170 -0.00001 0.00018 -0.00059 -0.00041 2.08129 R27 2.07032 -0.00028 -0.00009 -0.00051 -0.00060 2.06972 A1 1.96450 -0.00067 -0.00014 0.00067 0.00053 1.96504 A2 1.88743 0.00040 0.00031 0.00097 0.00127 1.88870 A3 1.92173 -0.00017 0.00003 -0.00158 -0.00155 1.92018 A4 1.87757 -0.00004 -0.00013 -0.00107 -0.00120 1.87637 A5 1.89078 0.00027 0.00019 -0.00124 -0.00105 1.88973 A6 1.92135 0.00022 -0.00027 0.00236 0.00210 1.92345 A7 2.11626 0.00030 0.00048 0.00008 0.00056 2.11682 A8 2.09569 -0.00037 -0.00065 0.00034 -0.00030 2.09539 A9 2.07102 0.00008 0.00009 -0.00022 -0.00013 2.07089 A10 2.11892 -0.00008 0.00011 -0.00038 -0.00027 2.11865 A11 2.08853 0.00002 -0.00007 0.00002 -0.00005 2.08847 A12 2.07574 0.00006 -0.00004 0.00036 0.00032 2.07606 A13 2.08282 -0.00011 -0.00041 0.00107 0.00065 2.08347 A14 2.08612 0.00008 0.00038 -0.00102 -0.00064 2.08548 A15 2.11423 0.00003 0.00003 -0.00002 0.00000 2.11423 A16 2.08921 0.00017 0.00057 -0.00139 -0.00082 2.08839 A17 2.17625 -0.00009 -0.00008 0.00033 0.00026 2.17651 A18 2.01771 -0.00008 -0.00050 0.00107 0.00057 2.01828 A19 2.09726 0.00000 -0.00046 0.00116 0.00070 2.09796 A20 2.06711 -0.00003 -0.00013 0.00016 0.00003 2.06714 A21 2.11882 0.00002 0.00059 -0.00132 -0.00073 2.11808 A22 2.10712 -0.00005 0.00009 -0.00023 -0.00014 2.10698 A23 2.07924 0.00004 -0.00035 0.00072 0.00037 2.07961 A24 2.09681 0.00002 0.00026 -0.00049 -0.00023 2.09658 A25 2.06529 -0.00060 -0.00053 0.00082 0.00029 2.06559 A26 1.94814 0.00003 0.00037 -0.00082 -0.00045 1.94769 A27 1.94802 -0.00007 -0.00058 0.00145 0.00087 1.94889 A28 1.84963 -0.00014 -0.00056 0.00091 0.00035 1.84997 A29 1.90371 0.00004 -0.00015 0.00080 0.00064 1.90435 A30 1.90587 0.00007 0.00017 -0.00021 -0.00004 1.90583 A31 1.90726 0.00006 0.00079 -0.00222 -0.00143 1.90583 A32 1.99096 -0.00076 -0.00150 -0.00058 -0.00208 1.98888 A33 1.94775 -0.00009 -0.00002 -0.00059 -0.00061 1.94715 A34 1.95506 -0.00009 0.00011 -0.00092 -0.00082 1.95424 A35 1.86334 -0.00001 -0.00014 0.00024 0.00010 1.86344 A36 1.89227 0.00014 -0.00064 0.00242 0.00178 1.89405 A37 1.90008 0.00010 0.00018 -0.00005 0.00012 1.90021 A38 1.90428 -0.00006 0.00055 -0.00116 -0.00061 1.90367 A39 1.98785 0.00073 0.00091 -0.00021 0.00070 1.98855 A40 1.85830 -0.00010 -0.00051 0.00074 0.00023 1.85854 A41 1.93855 -0.00005 0.00040 -0.00128 -0.00087 1.93768 A42 1.94936 -0.00001 -0.00027 0.00078 0.00051 1.94987 A43 1.90237 0.00002 -0.00004 0.00015 0.00011 1.90249 A44 1.91259 0.00014 0.00057 -0.00078 -0.00020 1.91239 A45 1.90179 0.00001 -0.00015 0.00037 0.00022 1.90201 D1 2.21083 -0.00008 0.01417 0.00104 0.01521 2.22605 D2 -0.95367 0.00020 0.01134 0.01177 0.02311 -0.93057 D3 -2.00065 -0.00027 0.01412 0.00075 0.01487 -1.98578 D4 1.11803 0.00001 0.01129 0.01147 0.02277 1.14079 D5 0.09928 0.00014 0.01400 0.00329 0.01729 0.11657 D6 -3.06523 0.00043 0.01117 0.01401 0.02518 -3.04005 D7 -1.33622 0.00053 0.01079 0.02846 0.03925 -1.29696 D8 2.86951 0.00045 0.01058 0.02757 0.03815 2.90766 D9 0.79295 0.00006 0.01087 0.02604 0.03691 0.82986 D10 3.02124 0.00041 -0.00199 0.00728 0.00529 3.02652 D11 -1.13580 -0.00019 -0.00206 0.00801 0.00596 -1.12984 D12 0.92107 0.00024 -0.00206 0.00721 0.00515 0.92622 D13 3.11282 0.00034 -0.00401 0.01344 0.00944 3.12226 D14 -0.02972 0.00041 -0.00416 0.01532 0.01116 -0.01856 D15 -0.00617 0.00006 -0.00121 0.00286 0.00165 -0.00451 D16 3.13447 0.00014 -0.00135 0.00474 0.00338 3.13785 D17 -3.11229 -0.00032 0.00404 -0.01351 -0.00947 -3.12176 D18 0.03538 -0.00041 0.00411 -0.01468 -0.01056 0.02482 D19 0.00697 -0.00004 0.00129 -0.00306 -0.00177 0.00520 D20 -3.12854 -0.00013 0.00137 -0.00423 -0.00286 -3.13140 D21 0.00003 -0.00004 0.00073 -0.00196 -0.00123 -0.00120 D22 3.13528 0.00007 -0.00064 0.00333 0.00270 3.13798 D23 -3.14062 -0.00011 0.00088 -0.00382 -0.00294 3.13962 D24 -0.00536 0.00000 -0.00049 0.00147 0.00098 -0.00438 D25 0.00540 -0.00001 -0.00031 0.00120 0.00088 0.00628 D26 3.14090 0.00002 -0.00175 0.00465 0.00290 -3.13939 D27 -3.12975 -0.00012 0.00107 -0.00418 -0.00311 -3.13286 D28 0.00575 -0.00009 -0.00037 -0.00072 -0.00109 0.00466 D29 -0.00461 0.00003 0.00041 -0.00143 -0.00102 -0.00563 D30 3.13671 0.00006 -0.00050 0.00137 0.00087 3.13759 D31 -3.14064 0.00000 0.00172 -0.00458 -0.00286 3.13968 D32 0.00068 0.00003 0.00081 -0.00178 -0.00097 -0.00029 D33 0.03478 -0.00013 0.00797 -0.02832 -0.02035 0.01443 D34 -3.11268 -0.00010 0.00659 -0.02500 -0.01841 -3.13109 D35 -0.00166 -0.00001 -0.00091 0.00239 0.00148 -0.00018 D36 3.13379 0.00009 -0.00098 0.00356 0.00258 3.13637 D37 3.14022 -0.00003 0.00003 -0.00050 -0.00047 3.13975 D38 -0.00752 0.00006 -0.00004 0.00068 0.00064 -0.00688 D39 -1.09839 0.00008 -0.00556 0.02292 0.01737 -1.08103 D40 1.03708 0.00011 -0.00591 0.02441 0.01850 1.05558 D41 3.11174 0.00006 -0.00562 0.02307 0.01745 3.12919 D42 -1.00758 -0.00004 0.00222 -0.01741 -0.01519 -1.02277 D43 1.11786 0.00001 0.00145 -0.01536 -0.01391 1.10394 D44 -3.08183 -0.00011 0.00210 -0.01716 -0.01506 -3.09689 D45 -3.09568 0.00017 -0.00281 0.01510 0.01229 -3.08339 D46 -1.02683 0.00011 -0.00293 0.01503 0.01209 -1.01473 D47 1.10028 0.00007 -0.00304 0.01514 0.01211 1.11239 Item Value Threshold Converged? Maximum Force 0.000827 0.000450 NO RMS Force 0.000248 0.000300 YES Maximum Displacement 0.105788 0.001800 NO RMS Displacement 0.029931 0.001200 NO Predicted change in Energy=-4.731781D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.064669 0.129143 -0.162713 2 6 0 0.141090 -0.069584 1.335143 3 6 0 1.170723 0.490338 2.087361 4 6 0 1.230934 0.327147 3.475186 5 6 0 0.236053 -0.412512 4.122810 6 6 0 -0.803223 -0.986373 3.371944 7 6 0 -0.846929 -0.815246 1.996633 8 1 0 -1.647869 -1.263285 1.417112 9 1 0 -1.562878 -1.559632 3.894323 10 8 0 0.186603 -0.637814 5.469201 11 6 0 1.201096 -0.073600 6.284189 12 1 0 2.193852 -0.462831 6.021314 13 1 0 1.214499 1.021806 6.214375 14 1 0 0.960927 -0.365103 7.308540 15 1 0 2.048071 0.773571 4.029942 16 1 0 1.947239 1.068588 1.590893 17 8 0 -0.059243 -1.098243 -0.871146 18 6 0 1.137658 -1.851855 -0.928932 19 1 0 1.951606 -1.283215 -1.406860 20 1 0 1.472345 -2.169012 0.068532 21 1 0 0.923697 -2.737539 -1.532110 22 8 0 -1.070377 0.893529 -0.444495 23 6 0 -1.181600 1.279912 -1.808074 24 1 0 -2.067832 1.914960 -1.879101 25 1 0 -0.300045 1.857287 -2.128262 26 1 0 -1.297885 0.412714 -2.466873 27 1 0 0.975515 0.648539 -0.523691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512914 0.000000 3 C 2.533111 1.392655 0.000000 4 C 3.825401 2.434120 1.398683 0.000000 5 C 4.323017 2.810285 2.414911 1.398678 0.000000 6 C 3.806759 2.425033 2.779800 2.423591 1.404710 7 C 2.526986 1.403482 2.404932 2.794404 2.419849 8 H 2.714313 2.152212 3.386575 3.879776 3.404964 9 H 4.686194 3.416599 3.865237 3.397204 2.145750 10 O 5.685204 4.173175 3.698386 2.449055 1.366007 11 C 6.549437 5.061293 4.234656 2.837602 2.391177 12 H 6.567042 5.131147 4.175082 2.834438 2.727604 13 H 6.541117 5.113731 4.161324 2.825947 2.718321 14 H 7.541034 6.036633 5.294951 3.904704 3.267502 15 H 4.682684 3.407261 2.150251 1.083864 2.167678 16 H 2.738934 2.150120 1.088040 2.147880 3.395941 17 O 1.422571 2.442536 3.576195 4.752567 5.049457 18 C 2.379654 3.048881 3.819030 4.914572 5.329606 19 H 2.665180 3.502777 3.995604 5.191051 5.854784 20 H 2.704911 2.790008 3.352431 4.230176 4.588124 21 H 3.291055 3.993945 4.856005 5.878751 6.152782 22 O 1.397145 2.358463 3.405200 4.580472 4.926741 23 C 2.363190 3.667488 4.618579 5.885654 6.328462 24 H 3.268438 4.375970 5.315130 6.486247 6.837247 25 H 2.642514 3.987808 4.669388 6.006984 6.671978 26 H 2.691862 4.093726 5.180840 6.458353 6.816003 27 H 1.108926 2.160378 2.623114 4.019895 4.823132 6 7 8 9 10 6 C 0.000000 7 C 1.386605 0.000000 8 H 2.147434 1.085399 0.000000 9 H 1.085625 2.160537 2.496321 0.000000 10 O 2.345152 3.627450 4.491762 2.527978 0.000000 11 C 3.651250 4.809114 5.763714 3.944528 1.418358 12 H 4.034318 5.056540 6.049647 4.454221 2.089137 13 H 4.022860 5.041189 6.035605 4.445254 2.089544 14 H 4.358325 5.629150 6.505496 4.410597 2.014229 15 H 3.414710 3.878106 4.963431 4.301300 2.743818 16 H 3.867822 3.394234 4.288664 4.953206 4.588346 17 O 4.309272 2.987422 2.790537 5.018315 6.361794 18 C 4.797250 3.684029 3.689105 5.535529 6.581375 19 H 5.523962 4.431089 4.575088 6.366360 7.128252 20 H 4.182030 3.305947 3.517776 4.921443 5.758899 21 H 5.486217 4.391168 4.181421 6.084135 7.346462 22 O 4.262699 2.988135 2.907048 5.008582 6.236730 23 C 5.666727 4.356316 4.133653 6.381670 7.649077 24 H 6.131103 4.895502 4.598111 6.757232 8.099177 25 H 6.212234 4.945329 4.911647 7.038580 8.011479 26 H 6.024443 4.651252 4.244621 6.665222 8.141780 27 H 4.583974 3.437441 3.782054 5.553225 6.179955 11 12 13 14 15 11 C 0.000000 12 H 1.098257 0.000000 13 H 1.097710 1.789008 0.000000 14 H 1.091765 1.785107 1.784660 0.000000 15 H 2.552783 2.348511 2.351215 3.636987 0.000000 16 H 4.887571 4.694112 4.681419 5.976602 2.458894 17 O 7.337381 7.279161 7.504774 8.275597 5.653770 18 C 7.429356 7.165951 7.700044 8.372432 5.684377 19 H 7.821679 7.477264 7.996228 8.819443 5.813646 20 H 6.564962 6.234360 6.929588 7.478861 4.968201 21 H 8.262449 7.990107 8.615409 9.153521 6.672970 22 O 7.167295 7.368961 7.041140 8.112947 5.455244 23 C 8.543650 8.702307 8.376610 9.508373 6.691008 24 H 9.015517 9.286139 8.779281 9.939055 7.291105 25 H 8.760769 8.832783 8.520062 9.776620 6.679189 26 H 9.113863 9.219985 9.057988 10.063098 7.316710 27 H 6.849789 6.749562 6.752627 7.897565 4.679913 16 17 18 19 20 16 H 0.000000 17 O 3.844835 0.000000 18 C 3.941311 1.415571 0.000000 19 H 3.810186 2.089191 1.101943 0.000000 20 H 3.609039 2.091723 1.098881 1.786367 0.000000 21 H 5.028657 2.022458 1.092721 1.785313 1.785019 22 O 3.644098 2.274110 3.556295 3.846653 4.013451 23 C 4.624637 2.791620 3.994974 4.067871 4.739215 24 H 5.373825 3.758962 5.036554 5.158218 5.744994 25 H 4.416384 3.220790 4.154891 3.931044 4.917149 26 H 5.237029 2.522612 3.664070 3.815625 4.557166 27 H 2.364774 2.059780 2.538205 2.337609 2.921671 21 22 23 24 25 21 H 0.000000 22 O 4.282977 0.000000 23 C 4.544045 1.421623 0.000000 24 H 5.542146 2.023939 1.092582 0.000000 25 H 4.792220 2.087417 1.101373 1.786191 0.000000 26 H 3.966522 2.091162 1.095249 1.787467 1.788053 27 H 3.533429 2.062029 2.588709 3.564115 2.379658 26 27 26 H 0.000000 27 H 2.999986 0.000000 Stoichiometry C10H14O3 Framework group C1[X(C10H14O3)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.924352 -0.066895 0.332699 2 6 0 -0.425114 -0.056325 0.130014 3 6 0 0.450438 0.003830 1.211346 4 6 0 1.836948 -0.009330 1.027683 5 6 0 2.356597 -0.085920 -0.268620 6 6 0 1.481531 -0.140773 -1.366099 7 6 0 0.109555 -0.125876 -1.165768 8 1 0 -0.565407 -0.163420 -2.014948 9 1 0 1.906220 -0.196070 -2.363678 10 8 0 3.688146 -0.108494 -0.572661 11 6 0 4.623118 -0.068752 0.493166 12 1 0 4.534670 0.859109 1.074043 13 1 0 4.506022 -0.927245 1.167143 14 1 0 5.610443 -0.108892 0.028915 15 1 0 2.490039 0.042209 1.891150 16 1 0 0.053695 0.061700 2.222819 17 8 0 -2.586349 0.932513 -0.433233 18 6 0 -2.424172 2.244989 0.071690 19 1 0 -2.796401 2.330126 1.105361 20 1 0 -1.373529 2.566361 0.051445 21 1 0 -3.011855 2.904889 -0.571115 22 8 0 -2.412623 -1.307882 -0.083905 23 6 0 -3.793313 -1.506159 0.190672 24 1 0 -4.029261 -2.524861 -0.126047 25 1 0 -3.999830 -1.408641 1.268106 26 1 0 -4.421674 -0.796506 -0.358078 27 1 0 -2.163949 0.099414 1.402582 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8694176 0.3694048 0.3558722 Standard basis: 6-31G(d) (6D, 7F) There are 223 symmetry adapted cartesian basis functions of A symmetry. There are 223 symmetry adapted basis functions of A symmetry. 223 basis functions, 420 primitive gaussians, 223 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 800.8225499632 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 223 RedAO= T EigKep= 4.26D-04 NBF= 223 NBsUse= 223 1.00D-06 EigRej= -1.00D+00 NBFU= 223 Initial guess from the checkpoint file: "/scratch/webmo-13362/513789/Gau-15857.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999619 -0.027535 -0.000138 0.002024 Ang= -3.16 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -615.126370945 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000159408 0.000511118 0.000294330 2 6 0.000032924 0.000546281 -0.000286895 3 6 -0.000039279 -0.000382608 -0.000341904 4 6 0.000081025 -0.000090537 0.000504088 5 6 0.000592124 0.000296510 0.000345384 6 6 -0.000475355 -0.000161019 -0.000172758 7 6 0.000201074 -0.000432108 0.000320094 8 1 -0.000237880 0.000102490 -0.000116503 9 1 -0.000013144 0.000001061 0.000083954 10 8 -0.000172118 0.000010334 -0.000274677 11 6 0.000072499 -0.000332867 -0.000146602 12 1 0.000050932 0.000053254 -0.000047100 13 1 -0.000055167 0.000272981 -0.000183702 14 1 -0.000115373 -0.000113694 -0.000155065 15 1 0.000012153 0.000125346 0.000131607 16 1 -0.000049608 0.000162569 -0.000003459 17 8 0.000100978 -0.000727954 0.000032083 18 6 -0.000466939 0.000273144 0.000056975 19 1 0.000135456 0.000067035 0.000012475 20 1 0.000084376 -0.000040967 0.000074159 21 1 -0.000052156 -0.000028552 -0.000034761 22 8 0.000334826 -0.000389529 0.000077702 23 6 -0.000325145 -0.000016342 -0.000453379 24 1 0.000044289 0.000097728 0.000205321 25 1 0.000073637 -0.000008878 -0.000088173 26 1 0.000093343 0.000033820 0.000144619 27 1 0.000251938 0.000171384 0.000022188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000727954 RMS 0.000240150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000808914 RMS 0.000193082 Search for a local minimum. Step number 14 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 DE= -5.46D-05 DEPred=-4.73D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.01D-01 DXNew= 3.3517D+00 3.0326D-01 Trust test= 1.15D+00 RLast= 1.01D-01 DXMaxT set to 1.99D+00 ITU= 1 1 1 1 1 -1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00183 0.00521 0.00896 0.01038 0.01402 Eigenvalues --- 0.01506 0.01772 0.01888 0.02449 0.02741 Eigenvalues --- 0.02819 0.02831 0.02843 0.02846 0.02853 Eigenvalues --- 0.02936 0.06940 0.07851 0.09986 0.10055 Eigenvalues --- 0.10078 0.10535 0.10601 0.10662 0.10973 Eigenvalues --- 0.15303 0.15982 0.15993 0.15999 0.15999 Eigenvalues --- 0.16000 0.16002 0.16016 0.16020 0.16045 Eigenvalues --- 0.16075 0.16168 0.16731 0.19969 0.21935 Eigenvalues --- 0.22795 0.23603 0.24152 0.24914 0.25686 Eigenvalues --- 0.26060 0.26955 0.30584 0.31663 0.31903 Eigenvalues --- 0.31981 0.32001 0.32030 0.32038 0.32062 Eigenvalues --- 0.32095 0.32198 0.32652 0.33227 0.33285 Eigenvalues --- 0.33506 0.33840 0.37805 0.39896 0.42857 Eigenvalues --- 0.43260 0.44007 0.44641 0.50435 0.50542 Eigenvalues --- 0.52258 0.55950 0.56244 0.56808 0.59699 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 RFO step: Lambda=-3.44126438D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.31595 -0.15976 -0.15619 Iteration 1 RMS(Cart)= 0.01743427 RMS(Int)= 0.00009239 Iteration 2 RMS(Cart)= 0.00014421 RMS(Int)= 0.00000512 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000512 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85899 -0.00035 -0.00056 0.00007 -0.00049 2.85850 R2 2.68827 0.00034 0.00077 0.00105 0.00182 2.69009 R3 2.64022 -0.00031 -0.00018 -0.00140 -0.00158 2.63865 R4 2.09557 0.00028 -0.00089 0.00147 0.00058 2.09615 R5 2.63174 -0.00008 0.00011 -0.00017 -0.00006 2.63168 R6 2.65220 0.00029 -0.00035 0.00088 0.00053 2.65273 R7 2.64313 0.00029 -0.00022 0.00070 0.00048 2.64361 R8 2.05610 0.00005 -0.00016 0.00024 0.00008 2.05618 R9 2.64312 -0.00019 -0.00034 -0.00013 -0.00047 2.64265 R10 2.04821 0.00013 -0.00014 0.00044 0.00030 2.04851 R11 2.65452 0.00026 -0.00028 0.00085 0.00056 2.65508 R12 2.58138 -0.00077 0.00080 -0.00191 -0.00110 2.58027 R13 2.62030 -0.00021 -0.00028 -0.00038 -0.00065 2.61965 R14 2.05153 0.00005 -0.00007 0.00021 0.00014 2.05168 R15 2.05111 0.00020 -0.00030 0.00062 0.00032 2.05142 R16 2.68031 -0.00039 0.00035 -0.00085 -0.00051 2.67980 R17 2.07540 0.00004 -0.00016 0.00020 0.00003 2.07544 R18 2.07437 0.00028 -0.00059 0.00113 0.00054 2.07491 R19 2.06314 -0.00009 0.00020 -0.00040 -0.00020 2.06294 R20 2.67504 -0.00040 0.00008 -0.00121 -0.00113 2.67391 R21 2.08237 0.00013 -0.00035 0.00057 0.00021 2.08259 R22 2.07658 0.00010 -0.00017 0.00040 0.00023 2.07681 R23 2.06494 0.00005 -0.00002 0.00022 0.00020 2.06514 R24 2.68648 0.00022 0.00038 0.00086 0.00125 2.68772 R25 2.06468 0.00001 -0.00001 -0.00005 -0.00006 2.06463 R26 2.08129 0.00008 -0.00031 0.00046 0.00015 2.08145 R27 2.06972 -0.00012 -0.00010 -0.00065 -0.00075 2.06897 A1 1.96504 -0.00053 0.00030 -0.00364 -0.00334 1.96170 A2 1.88870 0.00014 0.00011 0.00068 0.00079 1.88949 A3 1.92018 0.00007 -0.00052 0.00057 0.00005 1.92023 A4 1.87637 0.00009 -0.00025 0.00085 0.00060 1.87696 A5 1.88973 0.00022 -0.00051 0.00109 0.00057 1.89030 A6 1.92345 0.00000 0.00092 0.00049 0.00140 1.92485 A7 2.11682 0.00017 -0.00028 0.00007 -0.00024 2.11657 A8 2.09539 -0.00028 0.00052 -0.00046 0.00003 2.09542 A9 2.07089 0.00011 -0.00013 0.00044 0.00030 2.07118 A10 2.11865 -0.00003 -0.00019 0.00019 0.00001 2.11866 A11 2.08847 0.00001 0.00005 -0.00011 -0.00007 2.08841 A12 2.07606 0.00001 0.00014 -0.00008 0.00005 2.07611 A13 2.08347 -0.00022 0.00060 -0.00134 -0.00074 2.08274 A14 2.08548 0.00017 -0.00056 0.00134 0.00077 2.08625 A15 2.11423 0.00005 -0.00002 -0.00000 -0.00003 2.11420 A16 2.08839 0.00035 -0.00080 0.00184 0.00103 2.08943 A17 2.17651 -0.00014 0.00015 -0.00047 -0.00032 2.17619 A18 2.01828 -0.00021 0.00066 -0.00138 -0.00071 2.01756 A19 2.09796 -0.00020 0.00066 -0.00119 -0.00053 2.09743 A20 2.06714 0.00003 0.00014 -0.00062 -0.00048 2.06666 A21 2.11808 0.00017 -0.00080 0.00182 0.00102 2.11910 A22 2.10698 -0.00001 -0.00013 0.00006 -0.00006 2.10692 A23 2.07961 -0.00004 0.00046 -0.00098 -0.00054 2.07908 A24 2.09658 0.00005 -0.00032 0.00093 0.00061 2.09719 A25 2.06559 -0.00081 0.00060 -0.00296 -0.00236 2.06323 A26 1.94769 0.00010 -0.00049 0.00091 0.00042 1.94811 A27 1.94889 -0.00021 0.00083 -0.00179 -0.00096 1.94793 A28 1.84997 -0.00024 0.00065 -0.00185 -0.00120 1.84877 A29 1.90435 0.00001 0.00035 -0.00027 0.00008 1.90443 A30 1.90583 0.00012 -0.00018 0.00091 0.00073 1.90656 A31 1.90583 0.00022 -0.00121 0.00217 0.00096 1.90679 A32 1.98888 -0.00017 0.00078 -0.00072 0.00006 1.98894 A33 1.94715 0.00004 -0.00017 0.00066 0.00048 1.94763 A34 1.95424 0.00007 -0.00036 0.00078 0.00042 1.95467 A35 1.86344 -0.00007 0.00016 -0.00049 -0.00033 1.86310 A36 1.89405 -0.00008 0.00118 -0.00124 -0.00006 1.89399 A37 1.90021 0.00004 -0.00013 0.00013 0.00000 1.90021 A38 1.90367 0.00000 -0.00072 0.00017 -0.00055 1.90312 A39 1.98855 0.00055 -0.00065 0.00334 0.00269 1.99123 A40 1.85854 -0.00024 0.00056 -0.00226 -0.00170 1.85684 A41 1.93768 0.00011 -0.00066 0.00092 0.00025 1.93793 A42 1.94987 -0.00011 0.00042 -0.00100 -0.00058 1.94929 A43 1.90249 0.00004 0.00007 0.00024 0.00031 1.90280 A44 1.91239 0.00023 -0.00061 0.00250 0.00188 1.91427 A45 1.90201 -0.00002 0.00022 -0.00035 -0.00013 1.90188 D1 2.22605 -0.00002 -0.00879 -0.00050 -0.00929 2.21676 D2 -0.93057 0.00010 -0.00358 0.00364 0.00006 -0.93051 D3 -1.98578 -0.00013 -0.00885 -0.00119 -0.01004 -1.99582 D4 1.14079 -0.00001 -0.00364 0.00295 -0.00069 1.14010 D5 0.11657 0.00000 -0.00797 0.00016 -0.00781 0.10876 D6 -3.04005 0.00013 -0.00277 0.00430 0.00154 -3.03851 D7 -1.29696 0.00005 0.00205 -0.00179 0.00026 -1.29671 D8 2.90766 0.00012 0.00190 -0.00103 0.00087 2.90853 D9 0.82986 -0.00006 0.00123 -0.00267 -0.00144 0.82842 D10 3.02652 0.00032 0.00358 0.01366 0.01724 3.04377 D11 -1.12984 -0.00018 0.00386 0.01019 0.01404 -1.11580 D12 0.92622 0.00014 0.00360 0.01226 0.01585 0.94207 D13 3.12226 0.00012 0.00683 0.00270 0.00953 3.13179 D14 -0.01856 0.00018 0.00752 0.00511 0.01262 -0.00594 D15 -0.00451 -0.00000 0.00168 -0.00137 0.00031 -0.00421 D16 3.13785 0.00006 0.00237 0.00103 0.00340 3.14125 D17 -3.12176 -0.00012 -0.00687 -0.00265 -0.00953 -3.13129 D18 0.02482 -0.00019 -0.00728 -0.00574 -0.01303 0.01179 D19 0.00520 0.00001 -0.00180 0.00137 -0.00042 0.00478 D20 -3.13140 -0.00007 -0.00222 -0.00171 -0.00393 -3.13533 D21 -0.00120 0.00003 -0.00109 0.00203 0.00094 -0.00026 D22 3.13798 0.00005 0.00146 0.00205 0.00352 3.14149 D23 3.13962 -0.00003 -0.00177 -0.00036 -0.00213 3.13749 D24 -0.00438 -0.00001 0.00078 -0.00033 0.00044 -0.00394 D25 0.00628 -0.00006 0.00058 -0.00265 -0.00206 0.00421 D26 -3.13939 -0.00006 0.00260 -0.00474 -0.00214 -3.14153 D27 -3.13286 -0.00008 -0.00201 -0.00267 -0.00468 -3.13754 D28 0.00466 -0.00008 0.00001 -0.00477 -0.00476 -0.00010 D29 -0.00563 0.00006 -0.00072 0.00268 0.00197 -0.00366 D30 3.13759 0.00004 0.00075 0.00090 0.00166 3.13924 D31 3.13968 0.00006 -0.00255 0.00459 0.00204 -3.14147 D32 -0.00029 0.00004 -0.00108 0.00281 0.00173 0.00143 D33 0.01443 -0.00002 -0.01408 0.00805 -0.00603 0.00840 D34 -3.13109 -0.00002 -0.01214 0.00604 -0.00610 -3.13719 D35 -0.00018 -0.00004 0.00134 -0.00205 -0.00072 -0.00089 D36 3.13637 0.00004 0.00176 0.00106 0.00282 3.13920 D37 3.13975 -0.00001 -0.00018 -0.00022 -0.00040 3.13935 D38 -0.00688 0.00006 0.00024 0.00289 0.00314 -0.00374 D39 -1.08103 0.00006 0.01082 -0.00184 0.00898 -1.07205 D40 1.05558 0.00000 0.01151 -0.00283 0.00869 1.06426 D41 3.12919 0.00001 0.01091 -0.00231 0.00859 3.13779 D42 -1.02277 0.00005 -0.00693 0.00404 -0.00288 -1.02566 D43 1.10394 0.00003 -0.00579 0.00347 -0.00231 1.10163 D44 -3.09689 0.00003 -0.00677 0.00382 -0.00295 -3.09984 D45 -3.08339 0.00012 0.00658 0.00613 0.01270 -3.07069 D46 -1.01473 0.00008 0.00664 0.00556 0.01220 -1.00254 D47 1.11239 0.00006 0.00674 0.00506 0.01180 1.12419 Item Value Threshold Converged? Maximum Force 0.000809 0.000450 NO RMS Force 0.000193 0.000300 YES Maximum Displacement 0.059190 0.001800 NO RMS Displacement 0.017436 0.001200 NO Predicted change in Energy=-1.718907D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.066386 0.139749 -0.162114 2 6 0 0.136589 -0.055035 1.336303 3 6 0 1.168509 0.498948 2.089723 4 6 0 1.229554 0.330126 3.477093 5 6 0 0.233474 -0.410173 4.121596 6 6 0 -0.809291 -0.977207 3.369828 7 6 0 -0.853564 -0.800327 1.995614 8 1 0 -1.658129 -1.240411 1.414704 9 1 0 -1.570130 -1.549656 3.891527 10 8 0 0.185532 -0.642902 5.466183 11 6 0 1.208380 -0.091365 6.278934 12 1 0 2.197800 -0.480835 6.004040 13 1 0 1.224485 1.004943 6.220214 14 1 0 0.974213 -0.393641 7.301437 15 1 0 2.046520 0.774537 4.034025 16 1 0 1.944653 1.079338 1.595082 17 8 0 -0.053121 -1.092777 -0.864292 18 6 0 1.144352 -1.845026 -0.912521 19 1 0 1.959317 -1.279716 -1.392923 20 1 0 1.476795 -2.154188 0.088332 21 1 0 0.932750 -2.735974 -1.508932 22 8 0 -1.067917 0.900789 -0.451698 23 6 0 -1.187777 1.266211 -1.820999 24 1 0 -2.066381 1.911721 -1.892028 25 1 0 -0.302146 1.826762 -2.159584 26 1 0 -1.321276 0.389764 -2.463430 27 1 0 0.979115 0.658035 -0.520871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512654 0.000000 3 C 2.532681 1.392623 0.000000 4 C 3.825315 2.434318 1.398936 0.000000 5 C 4.322095 2.809514 2.414394 1.398428 0.000000 6 C 3.806444 2.424936 2.780179 2.424358 1.405006 7 C 2.527022 1.403764 2.405359 2.795011 2.419436 8 H 2.713881 2.152272 3.386873 3.880560 3.405102 9 H 4.686607 3.417009 3.865672 3.397582 2.145773 10 O 5.683702 4.171798 3.697370 2.448110 1.365422 11 C 6.545584 5.057634 4.230785 2.833445 2.388763 12 H 6.553588 5.120319 4.164287 2.824999 2.721611 13 H 6.543994 5.114651 4.161744 2.824909 2.718244 14 H 7.537457 6.033166 5.291165 3.900595 3.265020 15 H 4.683105 3.407892 2.151083 1.084024 2.167566 16 H 2.738330 2.150085 1.088081 2.148174 3.395592 17 O 1.423536 2.440392 3.571019 4.745264 5.040551 18 C 2.380011 3.045794 3.808972 4.899720 5.313269 19 H 2.667013 3.502978 3.989718 5.180850 5.843334 20 H 2.704464 2.785683 3.337625 4.209114 4.566689 21 H 3.291548 3.989569 4.844649 5.860845 6.131979 22 O 1.396311 2.358258 3.409091 4.586876 4.932266 23 C 2.365109 3.669903 4.629744 5.898265 6.335980 24 H 3.268207 4.375308 5.321163 6.495544 6.844282 25 H 2.640400 3.994355 4.688553 6.029772 6.689094 26 H 2.698919 4.094042 5.190583 6.465300 6.813201 27 H 1.109234 2.160420 2.622285 4.019199 4.821778 6 7 8 9 10 6 C 0.000000 7 C 1.386258 0.000000 8 H 2.147629 1.085567 0.000000 9 H 1.085700 2.160891 2.497604 0.000000 10 O 2.344384 3.626204 4.491167 2.526676 0.000000 11 C 3.649467 4.806358 5.761763 3.942898 1.418089 12 H 4.028406 5.047809 6.042115 4.449987 2.089206 13 H 4.023663 5.042274 6.036886 4.445068 2.088870 14 H 4.356488 5.626537 6.503835 4.408802 2.013034 15 H 3.415468 3.878892 4.964401 4.301434 2.742898 16 H 3.868243 3.394640 4.288800 4.953682 4.587596 17 O 4.302664 2.984174 2.791357 5.012771 6.350926 18 C 4.786266 3.679716 3.692620 5.525806 6.561426 19 H 5.517291 4.429931 4.579327 6.360446 7.113311 20 H 4.168895 3.301701 3.524486 4.910550 5.733466 21 H 5.470855 4.384003 4.182943 6.069325 7.320622 22 O 4.265890 2.988156 2.901128 5.012035 6.243031 23 C 5.667527 4.353023 4.119971 6.380302 7.657265 24 H 6.132969 4.892840 4.586620 6.758469 8.108050 25 H 6.220437 4.946850 4.901202 7.044425 8.030529 26 H 6.013122 4.638765 4.220292 6.648966 8.137299 27 H 4.583661 3.437764 3.782275 5.553540 6.177947 11 12 13 14 15 11 C 0.000000 12 H 1.098274 0.000000 13 H 1.097997 1.789304 0.000000 14 H 1.091658 1.785499 1.785418 0.000000 15 H 2.547917 2.340898 2.346966 3.631868 0.000000 16 H 4.883760 4.683709 4.681455 5.972764 2.460025 17 O 7.322560 7.253627 7.498195 8.259742 5.647022 18 C 7.402462 7.128085 7.681448 8.342935 5.669597 19 H 7.799582 7.443800 7.982449 8.794740 5.803389 20 H 6.530760 6.189956 6.902444 7.441841 4.946767 21 H 8.229263 7.945486 8.591813 9.116514 6.654963 22 O 7.174071 7.365483 7.055520 8.121388 5.462359 23 C 8.555319 8.703191 8.399308 9.520932 6.706991 24 H 9.027792 9.287381 8.801165 9.953879 7.302550 25 H 8.784616 8.844178 8.557277 9.801540 6.707026 26 H 9.113702 9.210857 9.070006 10.061591 7.328507 27 H 6.844816 6.734737 6.754463 7.892689 4.679743 16 17 18 19 20 16 H 0.000000 17 O 3.841575 0.000000 18 C 3.934521 1.414972 0.000000 19 H 3.807036 2.089091 1.102057 0.000000 20 H 3.597899 2.091585 1.099003 1.786518 0.000000 21 H 5.021499 2.021781 1.092826 1.785493 1.784856 22 O 3.646473 2.274720 3.556120 3.847682 4.012490 23 C 4.638604 2.787034 3.992988 4.070527 4.737576 24 H 5.379701 3.759848 5.037994 5.161454 5.745218 25 H 4.438948 3.203670 4.138786 3.918187 4.905683 26 H 5.254838 2.522575 3.671365 3.833463 4.562059 27 H 2.363687 2.061259 2.538899 2.340117 2.920173 21 22 23 24 25 21 H 0.000000 22 O 4.283276 0.000000 23 C 4.539990 1.422282 0.000000 24 H 5.544602 2.023231 1.092553 0.000000 25 H 4.771465 2.088231 1.101454 1.786429 0.000000 26 H 3.970130 2.091029 1.094851 1.788304 1.787712 27 H 3.535210 2.062536 2.599160 3.567470 2.385987 26 27 26 H 0.000000 27 H 3.022797 0.000000 Stoichiometry C10H14O3 Framework group C1[X(C10H14O3)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.923936 -0.061245 0.339247 2 6 0 -0.425174 -0.065040 0.134745 3 6 0 0.451779 0.020366 1.213197 4 6 0 1.838301 0.005398 1.027843 5 6 0 2.355211 -0.097794 -0.267439 6 6 0 1.478832 -0.179681 -1.362563 7 6 0 0.107507 -0.162702 -1.160348 8 1 0 -0.569413 -0.223740 -2.006816 9 1 0 1.903017 -0.256920 -2.358979 10 8 0 3.685674 -0.122430 -0.573443 11 6 0 4.619878 -0.048460 0.490871 12 1 0 4.520898 0.890680 1.051606 13 1 0 4.511780 -0.893750 1.183255 14 1 0 5.606975 -0.087688 0.026307 15 1 0 2.493278 0.073691 1.888917 16 1 0 0.056287 0.096974 2.223958 17 8 0 -2.576132 0.930207 -0.446959 18 6 0 -2.401745 2.250032 0.032411 19 1 0 -2.776438 2.360001 1.062965 20 1 0 -1.347744 2.560440 0.009255 21 1 0 -2.980279 2.903105 -0.625665 22 8 0 -2.422267 -1.304984 -0.053771 23 6 0 -3.809531 -1.482579 0.204771 24 1 0 -4.046978 -2.510437 -0.079477 25 1 0 -4.033095 -1.345165 1.274508 26 1 0 -4.422048 -0.787744 -0.378946 27 1 0 -2.161168 0.128440 1.406084 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8737081 0.3696335 0.3561978 Standard basis: 6-31G(d) (6D, 7F) There are 223 symmetry adapted cartesian basis functions of A symmetry. There are 223 symmetry adapted basis functions of A symmetry. 223 basis functions, 420 primitive gaussians, 223 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 801.0343311137 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 223 RedAO= T EigKep= 4.26D-04 NBF= 223 NBsUse= 223 1.00D-06 EigRej= -1.00D+00 NBFU= 223 Initial guess from the checkpoint file: "/scratch/webmo-13362/513789/Gau-15857.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999952 0.009772 -0.000004 0.001137 Ang= 1.13 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -615.126388986 A.U. after 9 cycles NFock= 9 Conv=0.99D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000134761 0.000032949 0.000189471 2 6 0.000408042 0.000350613 -0.000092632 3 6 -0.000161137 -0.000193234 -0.000204509 4 6 0.000006402 0.000094479 0.000281131 5 6 0.000281217 0.000032820 0.000047806 6 6 -0.000282864 -0.000015915 -0.000041657 7 6 -0.000024898 -0.000124523 0.000005147 8 1 -0.000052071 -0.000029181 -0.000040676 9 1 0.000009624 0.000016762 0.000005138 10 8 0.000012565 -0.000014736 -0.000093328 11 6 -0.000074662 -0.000159829 0.000140146 12 1 -0.000000197 0.000017649 -0.000009986 13 1 0.000019265 0.000104527 -0.000048579 14 1 0.000012119 0.000003374 -0.000018497 15 1 -0.000025869 0.000001385 -0.000051254 16 1 0.000016502 0.000011913 -0.000012322 17 8 -0.000030497 -0.000091903 0.000042116 18 6 -0.000206893 -0.000012891 -0.000005654 19 1 0.000085303 0.000049402 0.000039637 20 1 0.000059051 0.000001842 0.000027596 21 1 0.000009679 0.000009839 -0.000037827 22 8 -0.000064322 -0.000187693 -0.000135026 23 6 0.000018231 0.000068520 0.000113221 24 1 0.000029719 0.000049774 0.000053487 25 1 0.000017403 -0.000029268 -0.000039063 26 1 0.000022497 -0.000054157 -0.000012064 27 1 0.000050551 0.000067481 -0.000101822 ------------------------------------------------------------------- Cartesian Forces: Max 0.000408042 RMS 0.000110415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000297792 RMS 0.000067401 Search for a local minimum. Step number 15 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 DE= -1.80D-05 DEPred=-1.72D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 4.97D-02 DXNew= 3.3517D+00 1.4922D-01 Trust test= 1.05D+00 RLast= 4.97D-02 DXMaxT set to 1.99D+00 ITU= 1 1 1 1 1 1 -1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00179 0.00508 0.00958 0.01050 0.01358 Eigenvalues --- 0.01507 0.01771 0.01913 0.02442 0.02756 Eigenvalues --- 0.02820 0.02839 0.02845 0.02851 0.02865 Eigenvalues --- 0.02929 0.06959 0.07830 0.10014 0.10045 Eigenvalues --- 0.10093 0.10538 0.10604 0.10669 0.11030 Eigenvalues --- 0.15265 0.15972 0.15992 0.15999 0.16000 Eigenvalues --- 0.16002 0.16005 0.16016 0.16024 0.16049 Eigenvalues --- 0.16083 0.16203 0.16654 0.19935 0.21935 Eigenvalues --- 0.22770 0.23509 0.24158 0.25202 0.25616 Eigenvalues --- 0.26057 0.26969 0.30662 0.31589 0.31925 Eigenvalues --- 0.31990 0.31994 0.32026 0.32041 0.32069 Eigenvalues --- 0.32093 0.32130 0.32604 0.33240 0.33284 Eigenvalues --- 0.33495 0.33850 0.37577 0.39713 0.42895 Eigenvalues --- 0.43257 0.43972 0.44715 0.50447 0.50548 Eigenvalues --- 0.52091 0.55513 0.56264 0.56729 0.59869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 RFO step: Lambda=-3.75553299D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01685 0.02695 -0.02016 -0.02364 Iteration 1 RMS(Cart)= 0.00315592 RMS(Int)= 0.00000229 Iteration 2 RMS(Cart)= 0.00000401 RMS(Int)= 0.00000085 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85850 -0.00014 -0.00009 -0.00035 -0.00044 2.85807 R2 2.69009 0.00001 0.00014 0.00000 0.00015 2.69024 R3 2.63865 -0.00010 -0.00005 -0.00026 -0.00031 2.63833 R4 2.09615 0.00011 -0.00012 0.00039 0.00027 2.09642 R5 2.63168 -0.00015 0.00002 -0.00028 -0.00026 2.63141 R6 2.65273 0.00013 -0.00004 0.00025 0.00021 2.65294 R7 2.64361 0.00022 -0.00003 0.00039 0.00036 2.64397 R8 2.05618 0.00002 -0.00002 0.00007 0.00005 2.05622 R9 2.64265 0.00000 -0.00006 0.00002 -0.00004 2.64260 R10 2.04851 -0.00005 -0.00001 -0.00012 -0.00013 2.04838 R11 2.65508 0.00019 -0.00003 0.00037 0.00034 2.65542 R12 2.58027 -0.00002 0.00010 -0.00014 -0.00004 2.58024 R13 2.61965 -0.00002 -0.00005 -0.00003 -0.00008 2.61957 R14 2.05168 -0.00001 -0.00001 -0.00004 -0.00005 2.05163 R15 2.05142 0.00007 -0.00004 0.00021 0.00017 2.05160 R16 2.67980 -0.00001 0.00004 -0.00006 -0.00002 2.67978 R17 2.07544 -0.00000 -0.00002 -0.00000 -0.00003 2.07541 R18 2.07491 0.00011 -0.00008 0.00036 0.00029 2.07520 R19 2.06294 -0.00002 0.00003 -0.00008 -0.00006 2.06288 R20 2.67391 -0.00007 -0.00001 -0.00021 -0.00021 2.67370 R21 2.08259 0.00007 -0.00005 0.00024 0.00019 2.08278 R22 2.07681 0.00004 -0.00002 0.00013 0.00011 2.07692 R23 2.06514 0.00001 0.00000 0.00003 0.00003 2.06517 R24 2.68772 -0.00011 0.00007 -0.00019 -0.00012 2.68760 R25 2.06463 0.00000 -0.00000 0.00000 0.00000 2.06463 R26 2.08145 0.00001 -0.00004 0.00005 0.00000 2.08145 R27 2.06897 0.00005 -0.00003 0.00011 0.00008 2.06905 A1 1.96170 -0.00005 -0.00001 -0.00036 -0.00038 1.96132 A2 1.88949 0.00005 0.00002 0.00028 0.00030 1.88979 A3 1.92023 0.00005 -0.00007 0.00060 0.00053 1.92076 A4 1.87696 -0.00003 -0.00002 -0.00035 -0.00037 1.87659 A5 1.89030 0.00002 -0.00006 0.00004 -0.00002 1.89028 A6 1.92485 -0.00003 0.00015 -0.00025 -0.00009 1.92476 A7 2.11657 0.00027 -0.00005 0.00105 0.00099 2.11756 A8 2.09542 -0.00030 0.00008 -0.00110 -0.00103 2.09439 A9 2.07118 0.00003 -0.00001 0.00006 0.00004 2.07122 A10 2.11866 0.00003 -0.00003 0.00015 0.00012 2.11878 A11 2.08841 -0.00002 0.00001 -0.00008 -0.00008 2.08833 A12 2.07611 -0.00002 0.00002 -0.00006 -0.00004 2.07607 A13 2.08274 -0.00006 0.00008 -0.00028 -0.00020 2.08254 A14 2.08625 -0.00001 -0.00007 -0.00004 -0.00011 2.08614 A15 2.11420 0.00006 -0.00000 0.00031 0.00031 2.11451 A16 2.08943 0.00002 -0.00010 0.00022 0.00012 2.08955 A17 2.17619 0.00014 0.00002 0.00047 0.00049 2.17668 A18 2.01756 -0.00016 0.00009 -0.00069 -0.00061 2.01696 A19 2.09743 -0.00003 0.00009 -0.00015 -0.00007 2.09736 A20 2.06666 0.00000 0.00001 -0.00006 -0.00005 2.06661 A21 2.11910 0.00003 -0.00010 0.00021 0.00011 2.11921 A22 2.10692 0.00000 -0.00002 0.00001 -0.00001 2.10691 A23 2.07908 -0.00000 0.00006 -0.00008 -0.00002 2.07905 A24 2.09719 0.00000 -0.00004 0.00007 0.00003 2.09722 A25 2.06323 0.00016 0.00005 0.00046 0.00050 2.06373 A26 1.94811 -0.00001 -0.00007 -0.00004 -0.00011 1.94800 A27 1.94793 -0.00003 0.00011 -0.00028 -0.00018 1.94776 A28 1.84877 0.00003 0.00008 0.00016 0.00024 1.84901 A29 1.90443 -0.00002 0.00005 -0.00028 -0.00023 1.90419 A30 1.90656 0.00001 -0.00001 0.00012 0.00010 1.90667 A31 1.90679 0.00003 -0.00016 0.00036 0.00020 1.90699 A32 1.98894 -0.00009 0.00013 -0.00049 -0.00036 1.98858 A33 1.94763 -0.00000 -0.00002 -0.00004 -0.00005 1.94757 A34 1.95467 0.00004 -0.00004 0.00022 0.00018 1.95485 A35 1.86310 0.00002 0.00002 0.00014 0.00016 1.86327 A36 1.89399 -0.00008 0.00017 -0.00068 -0.00051 1.89347 A37 1.90021 0.00001 -0.00002 0.00009 0.00007 1.90028 A38 1.90312 0.00002 -0.00012 0.00029 0.00018 1.90329 A39 1.99123 -0.00003 -0.00006 0.00004 -0.00001 1.99122 A40 1.85684 -0.00005 0.00006 -0.00036 -0.00031 1.85653 A41 1.93793 0.00004 -0.00009 0.00024 0.00015 1.93808 A42 1.94929 -0.00003 0.00005 -0.00022 -0.00017 1.94912 A43 1.90280 0.00000 0.00002 -0.00001 0.00000 1.90280 A44 1.91427 0.00007 -0.00006 0.00063 0.00057 1.91484 A45 1.90188 -0.00003 0.00003 -0.00025 -0.00022 1.90165 D1 2.21676 0.00001 -0.00155 -0.00112 -0.00267 2.21409 D2 -0.93051 0.00002 -0.00063 -0.00073 -0.00137 -0.93187 D3 -1.99582 -0.00003 -0.00157 -0.00159 -0.00315 -1.99898 D4 1.14010 -0.00002 -0.00065 -0.00120 -0.00185 1.13825 D5 0.10876 -0.00001 -0.00141 -0.00135 -0.00276 0.10599 D6 -3.03851 -0.00000 -0.00049 -0.00096 -0.00146 -3.03997 D7 -1.29671 0.00001 0.00016 0.00143 0.00158 -1.29512 D8 2.90853 0.00000 0.00015 0.00152 0.00167 2.91020 D9 0.82842 0.00005 0.00001 0.00198 0.00200 0.83042 D10 3.04377 0.00000 0.00081 -0.00207 -0.00125 3.04251 D11 -1.11580 -0.00005 0.00080 -0.00254 -0.00175 -1.11754 D12 0.94207 -0.00007 0.00079 -0.00283 -0.00204 0.94003 D13 3.13179 -0.00000 0.00116 -0.00017 0.00099 3.13278 D14 -0.00594 0.00001 0.00131 0.00029 0.00160 -0.00434 D15 -0.00421 -0.00001 0.00025 -0.00055 -0.00029 -0.00450 D16 3.14125 -0.00000 0.00040 -0.00009 0.00031 3.14156 D17 -3.13129 0.00001 -0.00116 0.00030 -0.00086 -3.13215 D18 0.01179 -0.00001 -0.00128 -0.00029 -0.00157 0.01022 D19 0.00478 0.00002 -0.00027 0.00068 0.00041 0.00519 D20 -3.13533 0.00000 -0.00039 0.00009 -0.00030 -3.13562 D21 -0.00026 0.00003 -0.00014 0.00101 0.00087 0.00061 D22 3.14149 0.00000 0.00027 0.00020 0.00047 -3.14122 D23 3.13749 0.00001 -0.00029 0.00056 0.00027 3.13776 D24 -0.00394 -0.00001 0.00012 -0.00025 -0.00013 -0.00407 D25 0.00421 -0.00004 0.00005 -0.00160 -0.00155 0.00267 D26 -3.14153 -0.00002 0.00035 -0.00088 -0.00053 3.14112 D27 -3.13754 -0.00002 -0.00037 -0.00077 -0.00114 -3.13869 D28 -0.00010 0.00000 -0.00007 -0.00006 -0.00013 -0.00023 D29 -0.00366 0.00005 -0.00007 0.00175 0.00168 -0.00198 D30 3.13924 0.00002 0.00014 0.00070 0.00084 3.14008 D31 -3.14147 0.00003 -0.00034 0.00109 0.00075 -3.14071 D32 0.00143 -0.00000 -0.00013 0.00005 -0.00008 0.00135 D33 0.00840 -0.00001 -0.00215 0.00039 -0.00176 0.00664 D34 -3.13719 0.00001 -0.00187 0.00108 -0.00078 -3.13797 D35 -0.00089 -0.00003 0.00018 -0.00129 -0.00111 -0.00200 D36 3.13920 -0.00002 0.00030 -0.00069 -0.00039 3.13880 D37 3.13935 -0.00001 -0.00003 -0.00022 -0.00025 3.13911 D38 -0.00374 0.00001 0.00009 0.00038 0.00047 -0.00327 D39 -1.07205 0.00001 0.00172 -0.00087 0.00085 -1.07120 D40 1.06426 -0.00004 0.00181 -0.00147 0.00034 1.06461 D41 3.13779 -0.00001 0.00173 -0.00109 0.00064 3.13843 D42 -1.02566 0.00008 -0.00104 0.00392 0.00288 -1.02277 D43 1.10163 0.00001 -0.00086 0.00317 0.00231 1.10394 D44 -3.09984 0.00007 -0.00101 0.00375 0.00273 -3.09711 D45 -3.07069 0.00007 0.00116 0.00361 0.00477 -3.06592 D46 -1.00254 0.00006 0.00116 0.00351 0.00467 -0.99787 D47 1.12419 0.00003 0.00117 0.00320 0.00437 1.12855 Item Value Threshold Converged? Maximum Force 0.000298 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.012431 0.001800 NO RMS Displacement 0.003156 0.001200 NO Predicted change in Energy=-1.872619D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.065609 0.140569 -0.162695 2 6 0 0.136368 -0.052637 1.335668 3 6 0 1.168757 0.500253 2.088993 4 6 0 1.229961 0.331199 3.476520 5 6 0 0.233842 -0.409230 4.120765 6 6 0 -0.810111 -0.974611 3.369065 7 6 0 -0.854272 -0.797548 1.994915 8 1 0 -1.659481 -1.236600 1.413947 9 1 0 -1.571309 -1.546496 3.890810 10 8 0 0.185577 -0.643151 5.465115 11 6 0 1.209343 -0.094801 6.278849 12 1 0 2.198052 -0.485444 6.003122 13 1 0 1.227427 1.001706 6.221629 14 1 0 0.974806 -0.398267 7.300881 15 1 0 2.047182 0.775232 4.033246 16 1 0 1.945024 1.080528 1.594354 17 8 0 -0.052355 -1.093130 -0.863226 18 6 0 1.145772 -1.844298 -0.908702 19 1 0 1.961674 -1.277804 -1.386345 20 1 0 1.476106 -2.153677 0.092845 21 1 0 0.936717 -2.735044 -1.506342 22 8 0 -1.069910 0.899132 -0.453217 23 6 0 -1.189419 1.264157 -1.822590 24 1 0 -2.066477 1.911805 -1.893244 25 1 0 -0.302634 1.822415 -2.161948 26 1 0 -1.324981 0.387552 -2.464447 27 1 0 0.977426 0.659884 -0.522725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512424 0.000000 3 C 2.533063 1.392485 0.000000 4 C 3.825695 2.434446 1.399127 0.000000 5 C 4.321876 2.809525 2.414399 1.398406 0.000000 6 C 3.805764 2.424987 2.780239 2.424579 1.405186 7 C 2.526167 1.403875 2.405365 2.795219 2.419509 8 H 2.712624 2.152434 3.386928 3.880861 3.405302 9 H 4.685786 3.417093 3.865706 3.397718 2.145885 10 O 5.683384 4.171746 3.697596 2.448388 1.365403 11 C 6.546527 5.058467 4.232095 2.834598 2.389098 12 H 6.554121 5.120839 4.165508 2.826274 2.721616 13 H 6.546065 5.116119 4.163362 2.825811 2.718746 14 H 7.538034 6.033756 5.292328 3.901661 3.265315 15 H 4.683518 3.407859 2.151130 1.083954 2.167674 16 H 2.739150 2.149934 1.088107 2.148339 3.395626 17 O 1.423613 2.439954 3.570096 4.744096 5.038829 18 C 2.379701 3.044034 3.805736 4.895922 5.309103 19 H 2.665364 3.498875 3.983488 5.174143 5.836788 20 H 2.705249 2.784578 3.335029 4.205290 4.561849 21 H 3.291407 3.989095 4.842253 5.858050 6.129255 22 O 1.396146 2.358194 3.410802 4.588550 4.932839 23 C 2.364909 3.669639 4.630877 5.899524 6.336353 24 H 3.267701 4.374635 5.321413 6.496091 6.844486 25 H 2.638413 3.992726 4.688668 6.030332 6.688837 26 H 2.700519 4.095141 5.192807 6.467302 6.813943 27 H 1.109378 2.160715 2.623578 4.020668 4.822647 6 7 8 9 10 6 C 0.000000 7 C 1.386215 0.000000 8 H 2.147686 1.085658 0.000000 9 H 1.085676 2.160899 2.497732 0.000000 10 O 2.344075 3.625937 4.490923 2.526087 0.000000 11 C 3.649535 4.806709 5.762042 3.942356 1.418079 12 H 4.028224 5.047754 6.041964 4.449244 2.089109 13 H 4.024241 5.043402 6.038052 4.445107 2.088856 14 H 4.356292 5.626565 6.503712 4.407915 2.013178 15 H 3.415729 3.879028 4.964629 4.301649 2.743653 16 H 3.868328 3.394654 4.288833 4.953742 4.587975 17 O 4.301224 2.983187 2.790870 5.011349 6.348779 18 C 4.783422 3.677887 3.692349 5.523272 6.556697 19 H 5.512590 4.426411 4.577783 6.356298 7.106322 20 H 4.165406 3.299639 3.523954 4.907132 5.727866 21 H 5.469929 4.384099 4.184932 6.068944 7.317201 22 O 4.264768 2.986398 2.897455 5.010296 6.243520 23 C 5.666501 4.351585 4.117027 6.378757 7.657616 24 H 6.132027 4.891606 4.584278 6.757242 8.108329 25 H 6.218761 4.944493 4.897512 7.042370 8.030533 26 H 6.012524 4.638096 4.218020 6.647594 8.137696 27 H 4.583982 3.437693 3.781617 5.553688 6.178929 11 12 13 14 15 11 C 0.000000 12 H 1.098259 0.000000 13 H 1.098148 1.789267 0.000000 14 H 1.091627 1.785528 1.785645 0.000000 15 H 2.549836 2.343604 2.347831 3.633804 0.000000 16 H 4.885398 4.685460 4.683251 5.974330 2.460048 17 O 7.321050 7.251231 7.498091 8.257757 5.645730 18 C 7.397680 7.122296 7.677763 8.337716 5.665450 19 H 7.792349 7.435586 7.975999 8.787229 5.796053 20 H 6.525089 6.183493 6.897847 7.435628 4.942813 21 H 8.225229 7.940007 8.588908 9.112033 6.651480 22 O 7.176602 7.367561 7.059877 8.123432 5.464427 23 C 8.557694 8.705046 8.403540 9.522880 6.708609 24 H 9.029982 9.289005 8.805070 9.955791 7.303237 25 H 8.786856 8.845791 8.561485 9.803490 6.708103 26 H 9.115958 9.212688 9.074133 10.063209 7.330879 27 H 6.847244 6.737091 6.757638 7.894841 4.681299 16 17 18 19 20 16 H 0.000000 17 O 3.841096 0.000000 18 C 3.931756 1.414860 0.000000 19 H 3.800865 2.089036 1.102159 0.000000 20 H 3.596457 2.091656 1.099060 1.786318 0.000000 21 H 5.018923 2.021816 1.092842 1.785632 1.785028 22 O 3.649011 2.274342 3.555717 3.847113 4.012484 23 C 4.640469 2.787489 3.993845 4.072010 4.738724 24 H 5.380195 3.761285 5.039462 5.162999 5.746529 25 H 4.439838 3.201519 4.136821 3.916632 4.904826 26 H 5.258043 2.525055 3.675067 3.838987 4.565488 27 H 2.365420 2.061419 2.539340 2.338636 2.922967 21 22 23 24 25 21 H 0.000000 22 O 4.282855 0.000000 23 C 4.540272 1.422219 0.000000 24 H 5.546356 2.022951 1.092553 0.000000 25 H 4.768253 2.088283 1.101455 1.786431 0.000000 26 H 3.972889 2.090890 1.094894 1.788697 1.787605 27 H 3.534783 2.062439 2.598078 3.565245 2.382663 26 27 26 H 0.000000 27 H 3.024157 0.000000 Stoichiometry C10H14O3 Framework group C1[X(C10H14O3)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.924381 -0.059718 0.339670 2 6 0 -0.425689 -0.065960 0.136423 3 6 0 0.451462 0.025392 1.214047 4 6 0 1.838146 0.009262 1.028566 5 6 0 2.354603 -0.100183 -0.266360 6 6 0 1.477860 -0.188968 -1.360886 7 6 0 0.106638 -0.170579 -1.158393 8 1 0 -0.570617 -0.236574 -2.004338 9 1 0 1.901855 -0.271779 -2.356910 10 8 0 3.684791 -0.126020 -0.573372 11 6 0 4.620422 -0.044423 0.489118 12 1 0 4.520998 0.898015 1.044185 13 1 0 4.513860 -0.885523 1.187060 14 1 0 5.606981 -0.085474 0.023646 15 1 0 2.493110 0.081878 1.889209 16 1 0 0.056150 0.107129 2.224505 17 8 0 -2.574369 0.929867 -0.450843 18 6 0 -2.396646 2.251072 0.023141 19 1 0 -2.768359 2.365361 1.054413 20 1 0 -1.342161 2.559757 -0.003463 21 1 0 -2.975834 2.902778 -0.635741 22 8 0 -2.424237 -1.303790 -0.049757 23 6 0 -3.811534 -1.479080 0.209830 24 1 0 -4.048907 -2.508979 -0.066999 25 1 0 -4.035387 -1.333888 1.278480 26 1 0 -4.423602 -0.787998 -0.378874 27 1 0 -2.162857 0.133947 1.405663 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8742483 0.3697030 0.3562620 Standard basis: 6-31G(d) (6D, 7F) There are 223 symmetry adapted cartesian basis functions of A symmetry. There are 223 symmetry adapted basis functions of A symmetry. 223 basis functions, 420 primitive gaussians, 223 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 801.0777079633 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 223 RedAO= T EigKep= 4.26D-04 NBF= 223 NBsUse= 223 1.00D-06 EigRej= -1.00D+00 NBFU= 223 Initial guess from the checkpoint file: "/scratch/webmo-13362/513789/Gau-15857.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999997 0.002300 -0.000022 0.000221 Ang= 0.26 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -615.126391685 A.U. after 8 cycles NFock= 8 Conv=0.58D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000070929 0.000053987 0.000066396 2 6 0.000276361 0.000178094 -0.000008231 3 6 -0.000116063 -0.000083698 -0.000128269 4 6 -0.000033970 -0.000001575 0.000158332 5 6 0.000112274 0.000069605 0.000046847 6 6 -0.000126426 -0.000020447 -0.000073195 7 6 -0.000088969 -0.000073426 0.000048943 8 1 0.000006391 -0.000008110 -0.000006960 9 1 0.000006240 0.000007319 0.000012884 10 8 0.000020490 -0.000037664 -0.000035570 11 6 -0.000036787 -0.000010401 -0.000001192 12 1 0.000014643 0.000005790 -0.000006501 13 1 0.000015111 0.000019455 -0.000009720 14 1 -0.000007227 0.000002791 -0.000011952 15 1 0.000013330 -0.000002280 -0.000000332 16 1 0.000017261 -0.000002283 -0.000000375 17 8 0.000020007 -0.000058047 0.000024989 18 6 -0.000074780 -0.000031042 -0.000024661 19 1 0.000038308 0.000009048 0.000024814 20 1 0.000018933 -0.000004270 0.000003824 21 1 0.000012111 0.000014982 -0.000024713 22 8 -0.000046127 -0.000062438 -0.000075917 23 6 0.000003234 0.000037034 0.000109902 24 1 0.000015542 0.000020196 -0.000006912 25 1 0.000014046 -0.000019117 -0.000017410 26 1 -0.000007298 -0.000020074 -0.000022353 27 1 0.000004295 0.000016570 -0.000042668 ------------------------------------------------------------------- Cartesian Forces: Max 0.000276361 RMS 0.000060084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000121241 RMS 0.000031510 Search for a local minimum. Step number 16 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 DE= -2.70D-06 DEPred=-1.87D-06 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 1.28D-02 DXNew= 3.3517D+00 3.8400D-02 Trust test= 1.44D+00 RLast= 1.28D-02 DXMaxT set to 1.99D+00 ITU= 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00173 0.00544 0.00775 0.01032 0.01058 Eigenvalues --- 0.01514 0.01771 0.01947 0.02500 0.02767 Eigenvalues --- 0.02804 0.02825 0.02841 0.02850 0.02870 Eigenvalues --- 0.02910 0.06957 0.07976 0.09874 0.10041 Eigenvalues --- 0.10100 0.10531 0.10602 0.10679 0.11008 Eigenvalues --- 0.15236 0.15964 0.15990 0.15994 0.15999 Eigenvalues --- 0.16002 0.16008 0.16014 0.16035 0.16057 Eigenvalues --- 0.16138 0.16299 0.16711 0.20151 0.21937 Eigenvalues --- 0.22747 0.23088 0.23863 0.24721 0.25443 Eigenvalues --- 0.26618 0.28201 0.31348 0.31594 0.31921 Eigenvalues --- 0.31997 0.32015 0.32031 0.32052 0.32065 Eigenvalues --- 0.32096 0.32178 0.32690 0.33249 0.33293 Eigenvalues --- 0.33526 0.34714 0.37519 0.39669 0.42812 Eigenvalues --- 0.43445 0.44090 0.44815 0.50240 0.50623 Eigenvalues --- 0.52798 0.54125 0.56268 0.56523 0.60167 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 RFO step: Lambda=-2.20364457D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.25017 -1.17244 -0.16661 0.07771 0.01117 Iteration 1 RMS(Cart)= 0.00389784 RMS(Int)= 0.00000477 Iteration 2 RMS(Cart)= 0.00000692 RMS(Int)= 0.00000063 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85807 -0.00002 -0.00050 0.00026 -0.00025 2.85782 R2 2.69024 0.00006 0.00022 0.00016 0.00038 2.69062 R3 2.63833 -0.00000 -0.00048 0.00030 -0.00018 2.63815 R4 2.09642 0.00002 0.00050 -0.00033 0.00017 2.09659 R5 2.63141 -0.00011 -0.00034 -0.00007 -0.00041 2.63101 R6 2.65294 0.00012 0.00034 0.00007 0.00041 2.65335 R7 2.64397 0.00010 0.00051 -0.00011 0.00040 2.64437 R8 2.05622 0.00001 0.00009 -0.00002 0.00007 2.05629 R9 2.64260 -0.00006 -0.00002 -0.00021 -0.00023 2.64238 R10 2.04838 0.00001 -0.00012 0.00012 -0.00000 2.04838 R11 2.65542 0.00010 0.00050 -0.00010 0.00041 2.65582 R12 2.58024 -0.00006 -0.00024 0.00004 -0.00020 2.58004 R13 2.61957 -0.00003 -0.00009 -0.00008 -0.00017 2.61940 R14 2.05163 -0.00000 -0.00004 0.00002 -0.00002 2.05161 R15 2.05160 0.00000 0.00029 -0.00025 0.00004 2.05164 R16 2.67978 -0.00002 -0.00011 0.00003 -0.00008 2.67970 R17 2.07541 0.00001 -0.00001 0.00007 0.00006 2.07547 R18 2.07520 0.00002 0.00049 -0.00032 0.00016 2.07536 R19 2.06288 -0.00001 -0.00012 0.00005 -0.00007 2.06281 R20 2.67370 0.00000 -0.00032 0.00018 -0.00015 2.67355 R21 2.08278 0.00002 0.00030 -0.00014 0.00016 2.08294 R22 2.07692 0.00001 0.00018 -0.00007 0.00011 2.07703 R23 2.06517 -0.00000 0.00006 -0.00005 0.00001 2.06518 R24 2.68760 -0.00006 -0.00018 0.00000 -0.00018 2.68743 R25 2.06463 0.00000 -0.00000 0.00000 -0.00000 2.06463 R26 2.08145 0.00001 0.00007 -0.00003 0.00003 2.08148 R27 2.06905 0.00003 0.00009 0.00004 0.00013 2.06918 A1 1.96132 0.00002 -0.00079 0.00069 -0.00009 1.96123 A2 1.88979 -0.00000 0.00035 -0.00003 0.00031 1.89011 A3 1.92076 0.00002 0.00081 -0.00044 0.00037 1.92113 A4 1.87659 -0.00000 -0.00032 0.00022 -0.00010 1.87650 A5 1.89028 -0.00002 0.00012 -0.00046 -0.00034 1.88994 A6 1.92476 -0.00001 -0.00021 0.00005 -0.00017 1.92459 A7 2.11756 0.00011 0.00120 -0.00026 0.00095 2.11851 A8 2.09439 -0.00012 -0.00130 0.00031 -0.00099 2.09340 A9 2.07122 0.00001 0.00009 -0.00005 0.00004 2.07127 A10 2.11878 0.00001 0.00018 -0.00007 0.00011 2.11889 A11 2.08833 0.00000 -0.00010 0.00011 0.00001 2.08833 A12 2.07607 -0.00001 -0.00008 -0.00004 -0.00012 2.07595 A13 2.08254 -0.00002 -0.00039 0.00020 -0.00020 2.08234 A14 2.08614 0.00000 0.00001 -0.00002 -0.00001 2.08613 A15 2.11451 0.00001 0.00039 -0.00018 0.00021 2.11472 A16 2.08955 0.00003 0.00034 -0.00014 0.00020 2.08975 A17 2.17668 -0.00002 0.00056 -0.00056 0.00000 2.17668 A18 2.01696 -0.00000 -0.00090 0.00069 -0.00021 2.01675 A19 2.09736 -0.00003 -0.00022 0.00008 -0.00014 2.09722 A20 2.06661 -0.00000 -0.00011 -0.00004 -0.00015 2.06646 A21 2.11921 0.00003 0.00033 -0.00004 0.00029 2.11950 A22 2.10691 -0.00000 -0.00000 -0.00002 -0.00002 2.10689 A23 2.07905 -0.00000 -0.00013 0.00005 -0.00008 2.07898 A24 2.09722 0.00001 0.00013 -0.00003 0.00010 2.09732 A25 2.06373 -0.00006 0.00039 -0.00061 -0.00022 2.06351 A26 1.94800 0.00000 -0.00004 0.00004 -0.00000 1.94800 A27 1.94776 0.00001 -0.00041 0.00041 -0.00000 1.94776 A28 1.84901 -0.00001 0.00014 -0.00015 -0.00001 1.84900 A29 1.90419 -0.00002 -0.00035 0.00009 -0.00026 1.90393 A30 1.90667 0.00001 0.00020 -0.00006 0.00014 1.90681 A31 1.90699 0.00001 0.00051 -0.00036 0.00015 1.90715 A32 1.98858 0.00005 -0.00037 0.00060 0.00023 1.98881 A33 1.94757 0.00001 0.00002 0.00008 0.00010 1.94768 A34 1.95485 0.00002 0.00034 -0.00016 0.00018 1.95503 A35 1.86327 0.00001 0.00016 0.00003 0.00019 1.86345 A36 1.89347 -0.00004 -0.00085 0.00029 -0.00056 1.89292 A37 1.90028 -0.00001 0.00009 -0.00014 -0.00006 1.90022 A38 1.90329 0.00001 0.00027 -0.00011 0.00016 1.90345 A39 1.99122 -0.00001 0.00019 -0.00020 -0.00001 1.99122 A40 1.85653 0.00002 -0.00057 0.00070 0.00012 1.85666 A41 1.93808 0.00000 0.00031 -0.00030 0.00001 1.93809 A42 1.94912 0.00000 -0.00032 0.00028 -0.00004 1.94907 A43 1.90280 -0.00001 0.00001 -0.00006 -0.00005 1.90275 A44 1.91484 0.00000 0.00091 -0.00062 0.00030 1.91514 A45 1.90165 -0.00002 -0.00032 -0.00000 -0.00032 1.90133 D1 2.21409 -0.00001 -0.00444 -0.00074 -0.00517 2.20892 D2 -0.93187 -0.00001 -0.00298 -0.00126 -0.00424 -0.93611 D3 -1.99898 -0.00000 -0.00508 -0.00007 -0.00515 -2.00412 D4 1.13825 -0.00001 -0.00362 -0.00060 -0.00421 1.13403 D5 0.10599 -0.00001 -0.00464 -0.00030 -0.00493 0.10106 D6 -3.03997 -0.00001 -0.00318 -0.00083 -0.00400 -3.04397 D7 -1.29512 -0.00000 -0.00075 0.00123 0.00048 -1.29464 D8 2.91020 -0.00001 -0.00051 0.00072 0.00021 2.91041 D9 0.83042 0.00002 -0.00015 0.00080 0.00065 0.83107 D10 3.04251 -0.00002 -0.00083 -0.00007 -0.00090 3.04161 D11 -1.11754 0.00000 -0.00176 0.00087 -0.00089 -1.11843 D12 0.94003 -0.00003 -0.00192 0.00047 -0.00145 0.93859 D13 3.13278 -0.00001 0.00086 -0.00015 0.00072 3.13349 D14 -0.00434 -0.00001 0.00170 -0.00074 0.00096 -0.00338 D15 -0.00450 -0.00001 -0.00057 0.00037 -0.00020 -0.00470 D16 3.14156 -0.00001 0.00026 -0.00022 0.00004 -3.14158 D17 -3.13215 0.00001 -0.00070 0.00019 -0.00051 -3.13266 D18 0.01022 0.00001 -0.00176 0.00070 -0.00105 0.00917 D19 0.00519 0.00001 0.00073 -0.00033 0.00040 0.00559 D20 -3.13562 0.00001 -0.00033 0.00019 -0.00014 -3.13577 D21 0.00061 0.00001 0.00132 -0.00083 0.00049 0.00110 D22 -3.14122 -0.00001 0.00058 -0.00064 -0.00006 -3.14127 D23 3.13776 0.00001 0.00049 -0.00024 0.00025 3.13801 D24 -0.00407 -0.00001 -0.00025 -0.00005 -0.00030 -0.00437 D25 0.00267 -0.00001 -0.00219 0.00122 -0.00097 0.00170 D26 3.14112 -0.00001 -0.00121 0.00036 -0.00086 3.14027 D27 -3.13869 0.00000 -0.00144 0.00103 -0.00041 -3.13910 D28 -0.00023 0.00000 -0.00046 0.00016 -0.00030 -0.00053 D29 -0.00198 0.00001 0.00237 -0.00119 0.00118 -0.00080 D30 3.14008 0.00000 0.00107 -0.00060 0.00047 3.14056 D31 -3.14071 0.00001 0.00147 -0.00040 0.00107 -3.13964 D32 0.00135 0.00000 0.00017 0.00020 0.00037 0.00172 D33 0.00664 0.00002 -0.00031 0.00123 0.00092 0.00756 D34 -3.13797 0.00001 0.00063 0.00039 0.00103 -3.13694 D35 -0.00200 -0.00001 -0.00164 0.00074 -0.00089 -0.00289 D36 3.13880 -0.00001 -0.00057 0.00022 -0.00034 3.13846 D37 3.13911 -0.00000 -0.00030 0.00013 -0.00017 3.13894 D38 -0.00327 0.00000 0.00077 -0.00039 0.00038 -0.00289 D39 -1.07120 0.00000 -0.00016 -0.00004 -0.00021 -1.07141 D40 1.06461 -0.00001 -0.00095 0.00039 -0.00055 1.06406 D41 3.13843 -0.00001 -0.00047 0.00010 -0.00037 3.13805 D42 -1.02277 0.00005 0.00488 0.00054 0.00543 -1.01735 D43 1.10394 0.00002 0.00404 0.00087 0.00491 1.10885 D44 -3.09711 0.00005 0.00467 0.00065 0.00532 -3.09179 D45 -3.06592 0.00004 0.00566 0.00010 0.00577 -3.06015 D46 -0.99787 0.00004 0.00551 0.00028 0.00579 -0.99208 D47 1.12855 0.00002 0.00509 0.00026 0.00535 1.13391 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.013242 0.001800 NO RMS Displacement 0.003898 0.001200 NO Predicted change in Energy=-1.100331D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.064659 0.141048 -0.162656 2 6 0 0.135920 -0.050909 1.335711 3 6 0 1.169657 0.499267 2.088775 4 6 0 1.230847 0.329997 3.476490 5 6 0 0.233373 -0.408477 4.120622 6 6 0 -0.812661 -0.970857 3.369163 7 6 0 -0.856486 -0.793754 1.995096 8 1 0 -1.662928 -1.230605 1.414136 9 1 0 -1.575014 -1.540873 3.891241 10 8 0 0.185233 -0.643299 5.464713 11 6 0 1.210204 -0.096967 6.278215 12 1 0 2.198198 -0.489059 6.001849 13 1 0 1.230222 0.999605 6.221224 14 1 0 0.975550 -0.400390 7.300195 15 1 0 2.049348 0.771956 4.032982 16 1 0 1.947170 1.077876 1.594061 17 8 0 -0.050400 -1.093669 -0.862290 18 6 0 1.149141 -1.842484 -0.906846 19 1 0 1.965662 -1.272764 -1.379773 20 1 0 1.477328 -2.154755 0.094573 21 1 0 0.943724 -2.731433 -1.508416 22 8 0 -1.072482 0.896653 -0.454083 23 6 0 -1.191913 1.261149 -1.823506 24 1 0 -2.067036 1.911424 -1.894041 25 1 0 -0.303678 1.816488 -2.163912 26 1 0 -1.330210 0.384438 -2.464752 27 1 0 0.975265 0.662085 -0.523529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512293 0.000000 3 C 2.533434 1.392269 0.000000 4 C 3.826106 2.434520 1.399339 0.000000 5 C 4.321680 2.809463 2.414339 1.398286 0.000000 6 C 3.805229 2.425084 2.780331 2.424802 1.405401 7 C 2.525521 1.404093 2.405397 2.795407 2.419523 8 H 2.711506 2.152601 3.386907 3.881072 3.405425 9 H 4.685239 3.417312 3.865783 3.397797 2.145973 10 O 5.683047 4.171572 3.697499 2.448191 1.365297 11 C 6.546277 5.058117 4.231849 2.834146 2.388816 12 H 6.553637 5.120333 4.164953 2.825608 2.721405 13 H 6.545960 5.115595 4.163068 2.825233 2.718259 14 H 7.537707 6.033422 5.292066 3.901200 3.265054 15 H 4.684060 3.407870 2.151314 1.083953 2.167687 16 H 2.739991 2.149773 1.088144 2.148484 3.395565 17 O 1.423815 2.439933 3.568581 4.742724 5.037800 18 C 2.379983 3.043915 3.802363 4.892850 5.307583 19 H 2.663466 3.494959 3.975493 5.166439 5.831138 20 H 2.707861 2.786749 3.333967 4.203821 4.561357 21 H 3.291652 3.990842 4.840274 5.856969 6.130807 22 O 1.396050 2.358277 3.413390 4.590842 4.933209 23 C 2.364745 3.669508 4.632863 5.901421 6.336541 24 H 3.267422 4.374365 5.322894 6.497657 6.844706 25 H 2.635868 3.990963 4.689471 6.031465 6.688368 26 H 2.702692 4.096655 5.195877 6.469956 6.814739 27 H 1.109465 2.160934 2.624582 4.021910 4.823344 6 7 8 9 10 6 C 0.000000 7 C 1.386126 0.000000 8 H 2.147685 1.085681 0.000000 9 H 1.085664 2.160980 2.498008 0.000000 10 O 2.344017 3.625749 4.490857 2.525851 0.000000 11 C 3.649418 4.806436 5.761882 3.942074 1.418038 12 H 4.028454 5.047574 6.041961 4.449507 2.089099 13 H 4.023723 5.042881 6.037570 4.444345 2.088886 14 H 4.356163 5.626293 6.503577 4.407613 2.013108 15 H 3.416014 3.879214 4.964836 4.301775 2.743670 16 H 3.868457 3.394748 4.288854 4.953853 4.587898 17 O 4.301316 2.984021 2.793048 5.012035 6.347387 18 C 4.784626 3.680169 3.697173 5.525724 6.554687 19 H 5.510229 4.425349 4.579779 6.355459 7.100221 20 H 4.167565 3.303180 3.529378 4.910023 5.726465 21 H 5.474970 4.389756 4.193856 6.076000 7.318479 22 O 4.262899 2.983724 2.892075 5.007585 6.243832 23 C 5.664758 4.349351 4.112544 6.376239 7.657779 24 H 6.130441 4.889663 4.580359 6.754993 8.108673 25 H 6.216371 4.941286 4.892318 7.039393 8.030287 26 H 6.011592 4.637110 4.214836 6.645705 8.138134 27 H 4.584346 3.437768 3.781122 5.554020 6.179581 11 12 13 14 15 11 C 0.000000 12 H 1.098292 0.000000 13 H 1.098235 1.789196 0.000000 14 H 1.091591 1.785618 1.785784 0.000000 15 H 2.549561 2.342809 2.347594 3.633473 0.000000 16 H 4.885148 4.684752 4.683031 5.974051 2.460155 17 O 7.319108 7.248321 7.496530 8.255869 5.643862 18 C 7.394299 7.117749 7.674205 8.334584 5.661057 19 H 7.784472 7.426750 7.967415 8.779705 5.786692 20 H 6.522520 6.179814 6.895426 7.433072 4.940031 21 H 8.224539 7.937634 8.587786 9.111883 6.648551 22 O 7.177867 7.368623 7.062066 8.124382 5.467643 23 C 8.558769 8.705875 8.405523 9.523683 6.711448 24 H 9.031041 9.289759 8.806864 9.956696 7.305656 25 H 8.787643 8.846163 8.563332 9.804097 6.710385 26 H 9.117287 9.213902 9.076366 10.064128 7.334312 27 H 6.847998 6.738046 6.758004 7.895538 4.682682 16 17 18 19 20 16 H 0.000000 17 O 3.839212 0.000000 18 C 3.926816 1.414782 0.000000 19 H 3.790718 2.089107 1.102246 0.000000 20 H 3.594318 2.091756 1.099118 1.786078 0.000000 21 H 5.014290 2.021889 1.092847 1.785671 1.785180 22 O 3.653222 2.274349 3.555766 3.846243 4.014181 23 C 4.644049 2.787859 3.994163 4.072824 4.740494 24 H 5.382890 3.763232 5.040850 5.163930 5.748993 25 H 4.442322 3.198028 4.132671 3.912576 4.903418 26 H 5.262703 2.527963 3.678782 3.845292 4.569455 27 H 2.366784 2.061412 2.539690 2.336168 2.927235 21 22 23 24 25 21 H 0.000000 22 O 4.282489 0.000000 23 C 4.538826 1.422125 0.000000 24 H 5.547026 2.022963 1.092553 0.000000 25 H 4.761226 2.088222 1.101472 1.786414 0.000000 26 H 3.974167 2.090832 1.094964 1.788941 1.787468 27 H 3.533689 2.062307 2.597206 3.562969 2.378907 26 27 26 H 0.000000 27 H 3.026657 0.000000 Stoichiometry C10H14O3 Framework group C1[X(C10H14O3)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.924441 -0.056538 0.340216 2 6 0 -0.425749 -0.065878 0.138064 3 6 0 0.451613 0.039959 1.213911 4 6 0 1.838468 0.021739 1.028306 5 6 0 2.354355 -0.104125 -0.265226 6 6 0 1.477250 -0.208250 -1.358385 7 6 0 0.106186 -0.187291 -1.155683 8 1 0 -0.571459 -0.264794 -2.000368 9 1 0 1.901186 -0.304104 -2.353250 10 8 0 3.684314 -0.132680 -0.572523 11 6 0 4.620126 -0.037402 0.488613 12 1 0 4.520237 0.911773 1.032060 13 1 0 4.514030 -0.869781 1.197138 14 1 0 5.606558 -0.083740 0.023450 15 1 0 2.493603 0.105985 1.887757 16 1 0 0.056621 0.134754 2.223392 17 8 0 -2.572970 0.926996 -0.459360 18 6 0 -2.393975 2.252138 0.002773 19 1 0 -2.760969 2.374870 1.034858 20 1 0 -1.339765 2.561297 -0.030742 21 1 0 -2.976529 2.898141 -0.658760 22 8 0 -2.425536 -1.303246 -0.038706 23 6 0 -3.812845 -1.475033 0.222639 24 1 0 -4.050117 -2.508696 -0.039876 25 1 0 -4.037229 -1.314953 1.289066 26 1 0 -4.424684 -0.791942 -0.375680 27 1 0 -2.163877 0.146715 1.404298 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8743733 0.3697635 0.3562951 Standard basis: 6-31G(d) (6D, 7F) There are 223 symmetry adapted cartesian basis functions of A symmetry. There are 223 symmetry adapted basis functions of A symmetry. 223 basis functions, 420 primitive gaussians, 223 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 801.0967555551 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 223 RedAO= T EigKep= 4.26D-04 NBF= 223 NBsUse= 223 1.00D-06 EigRej= -1.00D+00 NBFU= 223 Initial guess from the checkpoint file: "/scratch/webmo-13362/513789/Gau-15857.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999986 0.005304 -0.000021 0.000126 Ang= 0.61 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -615.126393394 A.U. after 8 cycles NFock= 8 Conv=0.60D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000062980 0.000036160 -0.000044521 2 6 0.000021216 -0.000021431 0.000009867 3 6 -0.000003620 0.000032129 -0.000030096 4 6 -0.000023497 -0.000032166 -0.000018074 5 6 -0.000028984 0.000029000 -0.000016134 6 6 0.000031958 -0.000005811 -0.000040203 7 6 -0.000064793 0.000002333 0.000052012 8 1 0.000022142 -0.000000263 0.000007112 9 1 -0.000001564 -0.000001149 0.000003489 10 8 0.000015207 -0.000012362 0.000028691 11 6 0.000006271 0.000044140 -0.000010484 12 1 -0.000005572 -0.000006602 0.000011382 13 1 -0.000003107 -0.000030903 0.000008589 14 1 0.000001148 0.000004521 0.000010807 15 1 0.000004568 -0.000007510 -0.000008358 16 1 0.000003445 -0.000011210 0.000007335 17 8 -0.000001205 0.000017146 0.000009841 18 6 0.000032661 0.000002278 0.000016516 19 1 -0.000012568 -0.000010785 0.000004031 20 1 -0.000015347 -0.000003911 -0.000011409 21 1 -0.000003317 0.000012301 -0.000008369 22 8 -0.000025333 -0.000019754 -0.000003335 23 6 0.000032126 -0.000006613 0.000039299 24 1 -0.000001882 -0.000004056 -0.000014868 25 1 -0.000001802 -0.000007703 -0.000002552 26 1 -0.000022488 0.000013035 -0.000010365 27 1 -0.000018641 -0.000010813 0.000009799 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064793 RMS 0.000021427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047775 RMS 0.000014185 Search for a local minimum. Step number 17 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 DE= -1.71D-06 DEPred=-1.10D-06 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 1.81D-02 DXNew= 3.3517D+00 5.4278D-02 Trust test= 1.55D+00 RLast= 1.81D-02 DXMaxT set to 1.99D+00 ITU= 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00164 0.00505 0.00639 0.01000 0.01082 Eigenvalues --- 0.01515 0.01773 0.01896 0.02459 0.02767 Eigenvalues --- 0.02823 0.02839 0.02847 0.02852 0.02907 Eigenvalues --- 0.02980 0.06963 0.07946 0.10022 0.10072 Eigenvalues --- 0.10173 0.10526 0.10632 0.10683 0.11012 Eigenvalues --- 0.15278 0.15925 0.15990 0.15997 0.15999 Eigenvalues --- 0.16003 0.16011 0.16030 0.16043 0.16068 Eigenvalues --- 0.16165 0.16306 0.16764 0.20071 0.21950 Eigenvalues --- 0.22752 0.23620 0.24152 0.25225 0.26155 Eigenvalues --- 0.26623 0.28041 0.31449 0.31671 0.31921 Eigenvalues --- 0.32001 0.32019 0.32035 0.32060 0.32068 Eigenvalues --- 0.32098 0.32299 0.32881 0.33267 0.33296 Eigenvalues --- 0.33607 0.35264 0.37662 0.39773 0.42803 Eigenvalues --- 0.43567 0.44201 0.44649 0.50298 0.50858 Eigenvalues --- 0.53149 0.53932 0.56322 0.56638 0.60315 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 RFO step: Lambda=-3.26764822D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.46371 -0.56739 0.11085 -0.01343 0.00220 RFO-DIIS coefs: 0.00407 Iteration 1 RMS(Cart)= 0.00167361 RMS(Int)= 0.00000111 Iteration 2 RMS(Cart)= 0.00000135 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85782 0.00002 -0.00006 0.00004 -0.00002 2.85780 R2 2.69062 -0.00002 0.00016 -0.00015 0.00000 2.69063 R3 2.63815 0.00000 -0.00006 -0.00000 -0.00006 2.63809 R4 2.09659 -0.00002 0.00007 -0.00010 -0.00002 2.09656 R5 2.63101 -0.00003 -0.00017 0.00003 -0.00013 2.63087 R6 2.65335 0.00004 0.00018 -0.00002 0.00016 2.65352 R7 2.64437 -0.00001 0.00016 -0.00009 0.00007 2.64444 R8 2.05629 -0.00001 0.00003 -0.00004 -0.00001 2.05629 R9 2.64238 -0.00001 -0.00010 0.00004 -0.00006 2.64232 R10 2.04838 -0.00000 0.00002 -0.00004 -0.00002 2.04835 R11 2.65582 -0.00000 0.00016 -0.00008 0.00008 2.65590 R12 2.58004 0.00005 -0.00012 0.00018 0.00006 2.58010 R13 2.61940 -0.00002 -0.00007 -0.00002 -0.00008 2.61931 R14 2.05161 0.00000 -0.00000 0.00001 0.00001 2.05162 R15 2.05164 -0.00002 0.00001 -0.00005 -0.00004 2.05160 R16 2.67970 0.00002 -0.00005 0.00006 0.00002 2.67972 R17 2.07547 -0.00001 0.00004 -0.00004 -0.00001 2.07546 R18 2.07536 -0.00003 0.00006 -0.00012 -0.00005 2.07531 R19 2.06281 0.00001 -0.00003 0.00004 0.00001 2.06282 R20 2.67355 0.00000 -0.00006 -0.00001 -0.00006 2.67349 R21 2.08294 -0.00002 0.00007 -0.00008 -0.00001 2.08293 R22 2.07703 -0.00001 0.00005 -0.00006 -0.00002 2.07702 R23 2.06518 -0.00001 0.00000 -0.00001 -0.00001 2.06517 R24 2.68743 -0.00001 -0.00007 0.00001 -0.00006 2.68736 R25 2.06463 0.00000 -0.00000 0.00000 0.00000 2.06463 R26 2.08148 -0.00001 0.00002 -0.00003 -0.00001 2.08147 R27 2.06918 -0.00000 0.00005 -0.00004 0.00001 2.06919 A1 1.96123 0.00003 -0.00004 0.00005 0.00001 1.96124 A2 1.89011 -0.00002 0.00012 -0.00017 -0.00006 1.89005 A3 1.92113 -0.00000 0.00013 -0.00003 0.00009 1.92122 A4 1.87650 -0.00001 0.00000 -0.00016 -0.00016 1.87634 A5 1.88994 -0.00001 -0.00014 0.00012 -0.00002 1.88992 A6 1.92459 0.00001 -0.00008 0.00020 0.00012 1.92471 A7 2.11851 -0.00004 0.00034 -0.00035 -0.00000 2.11851 A8 2.09340 0.00005 -0.00036 0.00036 -0.00001 2.09339 A9 2.07127 -0.00000 0.00002 -0.00001 0.00001 2.07128 A10 2.11889 -0.00001 0.00004 -0.00007 -0.00003 2.11886 A11 2.08833 0.00001 0.00001 0.00006 0.00007 2.08840 A12 2.07595 -0.00000 -0.00005 0.00002 -0.00004 2.07591 A13 2.08234 0.00003 -0.00009 0.00015 0.00006 2.08240 A14 2.08613 -0.00002 0.00003 -0.00013 -0.00010 2.08603 A15 2.11472 -0.00001 0.00006 -0.00002 0.00004 2.11476 A16 2.08975 -0.00002 0.00011 -0.00015 -0.00005 2.08970 A17 2.17668 0.00000 -0.00005 0.00013 0.00008 2.17676 A18 2.01675 0.00001 -0.00005 0.00002 -0.00003 2.01672 A19 2.09722 0.00001 -0.00008 0.00009 0.00001 2.09724 A20 2.06646 -0.00001 -0.00007 -0.00000 -0.00008 2.06638 A21 2.11950 -0.00000 0.00015 -0.00009 0.00006 2.11956 A22 2.10689 -0.00000 -0.00001 -0.00000 -0.00001 2.10688 A23 2.07898 -0.00000 -0.00005 0.00001 -0.00004 2.07894 A24 2.09732 0.00000 0.00005 -0.00000 0.00005 2.09737 A25 2.06351 0.00004 -0.00019 0.00035 0.00016 2.06367 A26 1.94800 0.00000 0.00003 0.00001 0.00004 1.94804 A27 1.94776 0.00000 -0.00001 0.00000 -0.00001 1.94775 A28 1.84900 0.00000 -0.00006 0.00007 0.00002 1.84901 A29 1.90393 0.00001 -0.00011 0.00012 0.00002 1.90395 A30 1.90681 -0.00001 0.00007 -0.00012 -0.00005 1.90676 A31 1.90715 -0.00001 0.00009 -0.00010 -0.00001 1.90713 A32 1.98881 0.00002 0.00012 -0.00008 0.00004 1.98885 A33 1.94768 0.00001 0.00006 -0.00000 0.00006 1.94773 A34 1.95503 -0.00000 0.00007 -0.00004 0.00004 1.95506 A35 1.86345 -0.00002 0.00006 -0.00017 -0.00010 1.86335 A36 1.89292 0.00001 -0.00023 0.00022 -0.00001 1.89290 A37 1.90022 -0.00000 -0.00003 -0.00002 -0.00005 1.90017 A38 1.90345 0.00001 0.00007 0.00000 0.00007 1.90352 A39 1.99122 -0.00001 0.00004 -0.00002 0.00001 1.99123 A40 1.85666 0.00001 0.00006 -0.00004 0.00003 1.85669 A41 1.93809 0.00000 0.00001 0.00006 0.00006 1.93816 A42 1.94907 0.00002 -0.00002 0.00012 0.00011 1.94918 A43 1.90275 -0.00000 -0.00002 0.00001 -0.00002 1.90273 A44 1.91514 -0.00003 0.00011 -0.00024 -0.00013 1.91501 A45 1.90133 -0.00000 -0.00013 0.00008 -0.00006 1.90127 D1 2.20892 0.00000 -0.00193 0.00003 -0.00190 2.20702 D2 -0.93611 -0.00000 -0.00169 -0.00032 -0.00201 -0.93812 D3 -2.00412 -0.00001 -0.00187 -0.00025 -0.00212 -2.00624 D4 1.13403 -0.00001 -0.00163 -0.00060 -0.00223 1.13180 D5 0.10106 -0.00000 -0.00182 -0.00014 -0.00196 0.09911 D6 -3.04397 -0.00001 -0.00157 -0.00049 -0.00206 -3.04603 D7 -1.29464 -0.00000 0.00009 0.00035 0.00044 -1.29420 D8 2.91041 0.00001 -0.00004 0.00064 0.00060 2.91102 D9 0.83107 0.00001 0.00012 0.00043 0.00056 0.83163 D10 3.04161 -0.00000 -0.00025 0.00053 0.00029 3.04190 D11 -1.11843 0.00001 -0.00022 0.00040 0.00018 -1.11825 D12 0.93859 0.00000 -0.00043 0.00056 0.00013 0.93872 D13 3.13349 -0.00001 0.00014 -0.00022 -0.00008 3.13342 D14 -0.00338 -0.00001 0.00020 -0.00040 -0.00020 -0.00358 D15 -0.00470 0.00000 -0.00010 0.00013 0.00003 -0.00468 D16 -3.14158 -0.00000 -0.00004 -0.00005 -0.00009 3.14151 D17 -3.13266 0.00001 -0.00005 0.00015 0.00010 -3.13256 D18 0.00917 0.00001 -0.00025 0.00043 0.00018 0.00935 D19 0.00559 -0.00000 0.00018 -0.00019 -0.00000 0.00559 D20 -3.13577 0.00000 -0.00001 0.00009 0.00008 -3.13569 D21 0.00110 -0.00001 0.00017 -0.00029 -0.00012 0.00098 D22 -3.14127 -0.00000 -0.00008 -0.00004 -0.00012 -3.14140 D23 3.13801 -0.00000 0.00011 -0.00011 0.00000 3.13801 D24 -0.00437 0.00000 -0.00014 0.00014 -0.00000 -0.00437 D25 0.00170 0.00001 -0.00032 0.00050 0.00019 0.00188 D26 3.14027 0.00001 -0.00042 0.00050 0.00008 3.14035 D27 -3.13910 0.00001 -0.00006 0.00025 0.00019 -3.13891 D28 -0.00053 0.00000 -0.00016 0.00025 0.00009 -0.00044 D29 -0.00080 -0.00001 0.00040 -0.00057 -0.00017 -0.00097 D30 3.14056 -0.00001 0.00013 -0.00019 -0.00006 3.14049 D31 -3.13964 -0.00001 0.00049 -0.00056 -0.00007 -3.13971 D32 0.00172 -0.00000 0.00022 -0.00019 0.00003 0.00175 D33 0.00756 0.00001 0.00089 0.00002 0.00091 0.00847 D34 -3.13694 0.00001 0.00079 0.00001 0.00081 -3.13614 D35 -0.00289 0.00001 -0.00034 0.00041 0.00007 -0.00282 D36 3.13846 0.00000 -0.00014 0.00013 -0.00001 3.13845 D37 3.13894 0.00000 -0.00005 0.00002 -0.00003 3.13891 D38 -0.00289 -0.00001 0.00015 -0.00026 -0.00011 -0.00300 D39 -1.07141 -0.00001 -0.00037 -0.00045 -0.00082 -1.07223 D40 1.06406 0.00000 -0.00049 -0.00028 -0.00078 1.06328 D41 3.13805 -0.00001 -0.00043 -0.00036 -0.00079 3.13726 D42 -1.01735 0.00000 0.00235 -0.00020 0.00215 -1.01520 D43 1.10885 0.00002 0.00214 0.00006 0.00220 1.11105 D44 -3.09179 0.00002 0.00231 -0.00007 0.00224 -3.08955 D45 -3.06015 0.00001 0.00212 -0.00007 0.00205 -3.05810 D46 -0.99208 0.00001 0.00214 -0.00006 0.00208 -0.99000 D47 1.13391 0.00002 0.00196 0.00017 0.00213 1.13604 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.005074 0.001800 NO RMS Displacement 0.001674 0.001200 NO Predicted change in Energy=-1.628304D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.064654 0.141269 -0.162736 2 6 0 0.135992 -0.050830 1.335597 3 6 0 1.170420 0.498157 2.088447 4 6 0 1.231611 0.328812 3.476191 5 6 0 0.233370 -0.408378 4.120540 6 6 0 -0.813402 -0.969663 3.369209 7 6 0 -0.857234 -0.792561 1.995187 8 1 0 -1.664190 -1.228538 1.414321 9 1 0 -1.576316 -1.538752 3.891488 10 8 0 0.185071 -0.643074 5.464679 11 6 0 1.210080 -0.097093 6.278385 12 1 0 2.197908 -0.490131 6.002788 13 1 0 1.230985 0.999403 6.220785 14 1 0 0.974688 -0.399740 7.300433 15 1 0 2.050786 0.769779 4.032456 16 1 0 1.948600 1.075791 1.593649 17 8 0 -0.049390 -1.093437 -0.862558 18 6 0 1.150547 -1.841577 -0.906706 19 1 0 1.967561 -1.270603 -1.377250 20 1 0 1.477334 -2.155698 0.094583 21 1 0 0.946409 -2.729364 -1.510414 22 8 0 -1.073218 0.895751 -0.454061 23 6 0 -1.193181 1.260052 -1.823455 24 1 0 -2.067686 1.911203 -1.893587 25 1 0 -0.304624 1.814387 -2.164645 26 1 0 -1.332876 0.383410 -2.464501 27 1 0 0.974793 0.663116 -0.523580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512281 0.000000 3 C 2.533360 1.392197 0.000000 4 C 3.826062 2.434472 1.399377 0.000000 5 C 4.321693 2.809489 2.414388 1.398255 0.000000 6 C 3.805232 2.425114 2.780359 2.424780 1.405443 7 C 2.525579 1.404180 2.405417 2.795375 2.419533 8 H 2.711528 2.152638 3.386878 3.881019 3.405440 9 H 4.685295 3.417381 3.865814 3.397752 2.145967 10 O 5.683089 4.171628 3.697602 2.448242 1.365330 11 C 6.546515 5.058356 4.232195 2.834458 2.388966 12 H 6.554627 5.121246 4.165875 2.826321 2.721939 13 H 6.545691 5.115375 4.163068 2.825330 2.718108 14 H 7.537888 6.033608 5.292384 3.901490 3.265172 15 H 4.683949 3.407768 2.151277 1.083942 2.167674 16 H 2.739977 2.149748 1.088141 2.148492 3.395578 17 O 1.423818 2.439935 3.567849 4.742204 5.037909 18 C 2.379986 3.043685 3.800749 4.891518 5.307398 19 H 2.662608 3.493141 3.971776 5.162911 5.828941 20 H 2.708863 2.787433 3.333563 4.203385 4.561678 21 H 3.291544 3.991378 4.839305 5.856621 6.132132 22 O 1.396018 2.358194 3.414139 4.591355 4.933041 23 C 2.364701 3.669430 4.633581 5.901955 6.336385 24 H 3.267321 4.374175 5.323404 6.497988 6.844344 25 H 2.635020 3.990598 4.690097 6.032079 6.688323 26 H 2.703672 4.097180 5.197018 6.470811 6.814897 27 H 1.109452 2.160982 2.624532 4.021926 4.823449 6 7 8 9 10 6 C 0.000000 7 C 1.386082 0.000000 8 H 2.147660 1.085661 0.000000 9 H 1.085668 2.160981 2.498061 0.000000 10 O 2.344057 3.625758 4.490872 2.525797 0.000000 11 C 3.649543 4.806584 5.762006 3.942037 1.418047 12 H 4.029104 5.048388 6.042771 4.449939 2.089131 13 H 4.023460 5.042566 6.037206 4.443962 2.088867 14 H 4.356214 5.626356 6.503607 4.407480 2.013132 15 H 3.416010 3.879168 4.964770 4.301750 2.743776 16 H 3.868482 3.394801 4.288863 4.953881 4.587963 17 O 4.301963 2.984936 2.794639 5.013059 6.347577 18 C 4.785476 3.681386 3.699422 5.527219 6.554625 19 H 5.509373 4.425079 4.580857 6.355357 7.098103 20 H 4.168612 3.304640 3.531360 4.911404 5.726772 21 H 5.477609 4.392445 4.197830 6.079658 7.320121 22 O 4.262003 2.982593 2.890104 5.006367 6.243617 23 C 5.663887 4.348345 4.110733 6.375003 7.657569 24 H 6.129408 4.888569 4.578542 6.753572 8.108226 25 H 6.215571 4.940218 4.890482 7.038288 8.030286 26 H 6.011059 4.636589 4.213479 6.644740 8.138165 27 H 4.584475 3.437951 3.781276 5.554206 6.179728 11 12 13 14 15 11 C 0.000000 12 H 1.098288 0.000000 13 H 1.098207 1.789182 0.000000 14 H 1.091598 1.785587 1.785758 0.000000 15 H 2.549990 2.343336 2.348102 3.633928 0.000000 16 H 4.885471 4.685593 4.683076 5.974369 2.460054 17 O 7.319292 7.248952 7.496205 8.256173 5.643002 18 C 7.394073 7.117899 7.673250 8.334684 5.659058 19 H 7.782009 7.424767 7.964020 8.777608 5.782301 20 H 6.522936 6.180634 6.895340 7.433729 4.939039 21 H 8.225799 7.939057 8.588139 9.113670 6.647334 22 O 7.178093 7.369657 7.062129 8.124309 5.468465 23 C 8.559049 8.707049 8.405612 9.523650 6.712330 24 H 9.030955 9.290557 8.806569 9.956230 7.306343 25 H 8.788222 8.847623 8.563745 9.804423 6.711425 26 H 9.117871 9.215449 9.076730 10.064399 7.335455 27 H 6.848358 6.739397 6.757602 7.895876 4.682585 16 17 18 19 20 16 H 0.000000 17 O 3.838030 0.000000 18 C 3.924245 1.414748 0.000000 19 H 3.785785 2.089112 1.102240 0.000000 20 H 3.593302 2.091747 1.099110 1.786059 0.000000 21 H 5.011866 2.021779 1.092841 1.785628 1.785214 22 O 3.654712 2.274194 3.555697 3.845999 4.014681 23 C 4.645572 2.787560 3.994194 4.073525 4.741083 24 H 5.384170 3.763563 5.041261 5.164660 5.749755 25 H 4.443795 3.196250 4.131102 3.911519 4.903169 26 H 5.264605 2.528761 3.680310 3.848475 4.570915 27 H 2.366698 2.061392 2.539914 2.335298 2.929230 21 22 23 24 25 21 H 0.000000 22 O 4.282082 0.000000 23 C 4.537762 1.422092 0.000000 24 H 5.546752 2.022955 1.092554 0.000000 25 H 4.758022 2.088235 1.101469 1.786403 0.000000 26 H 3.974265 2.090881 1.094969 1.788866 1.787433 27 H 3.533210 2.062353 2.597329 3.562488 2.378114 26 27 26 H 0.000000 27 H 3.028324 0.000000 Stoichiometry C10H14O3 Framework group C1[X(C10H14O3)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.924485 -0.055115 0.340677 2 6 0 -0.425813 -0.065251 0.138505 3 6 0 0.451530 0.047131 1.213611 4 6 0 1.838413 0.028085 1.028010 5 6 0 2.354299 -0.105479 -0.264716 6 6 0 1.477126 -0.216174 -1.357230 7 6 0 0.106110 -0.194263 -1.154605 8 1 0 -0.571587 -0.276831 -1.998744 9 1 0 1.901102 -0.317890 -2.351501 10 8 0 3.684267 -0.135700 -0.571956 11 6 0 4.620331 -0.035056 0.488474 12 1 0 4.521227 0.917240 1.026569 13 1 0 4.513800 -0.863336 1.201680 14 1 0 5.606666 -0.084684 0.023429 15 1 0 2.493500 0.117675 1.886942 16 1 0 0.056632 0.147944 2.222542 17 8 0 -2.573071 0.925211 -0.462787 18 6 0 -2.393643 2.252223 -0.006328 19 1 0 -2.758242 2.378915 1.026121 20 1 0 -1.339693 2.561810 -0.043588 21 1 0 -2.978185 2.895221 -0.669025 22 8 0 -2.425539 -1.303226 -0.033527 23 6 0 -3.812885 -1.473950 0.228140 24 1 0 -4.049705 -2.509214 -0.028412 25 1 0 -4.037917 -1.307674 1.293479 26 1 0 -4.424769 -0.794688 -0.374486 27 1 0 -2.163978 0.152319 1.403927 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8744644 0.3697711 0.3562875 Standard basis: 6-31G(d) (6D, 7F) There are 223 symmetry adapted cartesian basis functions of A symmetry. There are 223 symmetry adapted basis functions of A symmetry. 223 basis functions, 420 primitive gaussians, 223 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 801.0990955149 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 223 RedAO= T EigKep= 4.26D-04 NBF= 223 NBsUse= 223 1.00D-06 EigRej= -1.00D+00 NBFU= 223 Initial guess from the checkpoint file: "/scratch/webmo-13362/513789/Gau-15857.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999997 0.002355 -0.000007 0.000009 Ang= 0.27 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -615.126393778 A.U. after 7 cycles NFock= 7 Conv=0.74D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016205 -0.000013194 -0.000023820 2 6 -0.000040015 -0.000033127 0.000010976 3 6 0.000020734 0.000028460 0.000016587 4 6 -0.000010329 -0.000019426 -0.000021365 5 6 -0.000030389 0.000011602 -0.000008264 6 6 0.000041424 0.000000693 -0.000000803 7 6 -0.000010431 0.000018862 0.000007911 8 1 0.000007853 -0.000000030 0.000004080 9 1 -0.000002851 -0.000001621 -0.000003647 10 8 0.000002390 -0.000009119 0.000012215 11 6 0.000006605 0.000031433 -0.000023474 12 1 -0.000002147 -0.000006743 0.000003830 13 1 -0.000001674 -0.000014100 0.000005317 14 1 -0.000001636 0.000002202 0.000005002 15 1 0.000008265 -0.000003370 0.000007189 16 1 0.000000184 -0.000006004 0.000004945 17 8 0.000012545 0.000028645 -0.000001583 18 6 0.000028078 -0.000016175 0.000004142 19 1 -0.000011036 -0.000005919 -0.000000732 20 1 -0.000010467 -0.000001166 -0.000005728 21 1 0.000004884 -0.000002183 -0.000002730 22 8 -0.000011370 0.000016249 -0.000001625 23 6 0.000014444 0.000000895 0.000010113 24 1 -0.000003681 0.000000301 -0.000009636 25 1 -0.000002400 -0.000005482 0.000003095 26 1 -0.000010805 0.000004576 -0.000002925 27 1 -0.000014379 -0.000006260 0.000010931 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041424 RMS 0.000013987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038169 RMS 0.000010360 Search for a local minimum. Step number 18 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 DE= -3.84D-07 DEPred=-1.63D-07 R= 2.36D+00 Trust test= 2.36D+00 RLast= 7.60D-03 DXMaxT set to 1.99D+00 ITU= 0 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00155 0.00442 0.00582 0.00989 0.01094 Eigenvalues --- 0.01526 0.01776 0.01874 0.02403 0.02769 Eigenvalues --- 0.02823 0.02840 0.02844 0.02850 0.02904 Eigenvalues --- 0.02937 0.06966 0.08365 0.10029 0.10044 Eigenvalues --- 0.10145 0.10521 0.10607 0.10680 0.11064 Eigenvalues --- 0.15300 0.15951 0.15990 0.15997 0.16000 Eigenvalues --- 0.16007 0.16020 0.16043 0.16049 0.16147 Eigenvalues --- 0.16259 0.16316 0.16694 0.19917 0.21983 Eigenvalues --- 0.22765 0.23479 0.24105 0.25237 0.25552 Eigenvalues --- 0.26780 0.27754 0.31582 0.31782 0.31917 Eigenvalues --- 0.31989 0.32022 0.32035 0.32069 0.32092 Eigenvalues --- 0.32102 0.32206 0.32867 0.33260 0.33299 Eigenvalues --- 0.33593 0.35528 0.37541 0.39843 0.42943 Eigenvalues --- 0.43639 0.44581 0.44788 0.50546 0.50570 Eigenvalues --- 0.53750 0.54640 0.56558 0.57072 0.60876 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 RFO step: Lambda=-1.10077935D-07. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.66934 -0.76015 0.14900 -0.05930 0.00112 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00091094 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85780 0.00002 -0.00002 0.00006 0.00004 2.85784 R2 2.69063 -0.00000 -0.00003 0.00002 -0.00000 2.69062 R3 2.63809 0.00002 -0.00004 0.00007 0.00003 2.63812 R4 2.09656 -0.00002 -0.00002 -0.00003 -0.00005 2.09651 R5 2.63087 0.00002 -0.00007 0.00007 0.00000 2.63087 R6 2.65352 -0.00001 0.00008 -0.00006 0.00003 2.65354 R7 2.64444 -0.00002 0.00003 -0.00003 -0.00000 2.64444 R8 2.05629 -0.00001 -0.00001 -0.00001 -0.00001 2.05628 R9 2.64232 -0.00001 -0.00002 -0.00003 -0.00005 2.64227 R10 2.04835 0.00001 -0.00002 0.00004 0.00002 2.04837 R11 2.65590 -0.00002 0.00004 -0.00005 -0.00001 2.65589 R12 2.58010 0.00000 0.00006 -0.00005 0.00001 2.58011 R13 2.61931 -0.00000 -0.00004 0.00001 -0.00003 2.61928 R14 2.05162 0.00000 0.00001 0.00000 0.00001 2.05162 R15 2.05160 -0.00001 -0.00002 0.00001 -0.00001 2.05159 R16 2.67972 0.00000 0.00002 -0.00002 -0.00000 2.67972 R17 2.07546 -0.00000 -0.00001 0.00001 -0.00000 2.07546 R18 2.07531 -0.00001 -0.00003 0.00000 -0.00003 2.07528 R19 2.06282 0.00000 0.00001 0.00000 0.00001 2.06284 R20 2.67349 0.00002 -0.00004 0.00008 0.00004 2.67353 R21 2.08293 -0.00001 -0.00001 -0.00001 -0.00002 2.08291 R22 2.07702 -0.00001 -0.00001 -0.00001 -0.00002 2.07699 R23 2.06517 0.00000 -0.00001 0.00002 0.00001 2.06518 R24 2.68736 -0.00000 -0.00003 -0.00000 -0.00004 2.68732 R25 2.06463 0.00000 0.00000 0.00002 0.00002 2.06465 R26 2.08147 -0.00001 -0.00001 -0.00001 -0.00002 2.08145 R27 2.06919 -0.00000 -0.00000 0.00001 0.00001 2.06921 A1 1.96124 0.00002 -0.00000 0.00018 0.00018 1.96142 A2 1.89005 -0.00001 -0.00005 0.00004 -0.00001 1.89005 A3 1.92122 -0.00001 0.00006 -0.00016 -0.00010 1.92112 A4 1.87634 0.00001 -0.00012 0.00018 0.00006 1.87640 A5 1.88992 -0.00001 0.00002 -0.00008 -0.00007 1.88986 A6 1.92471 0.00000 0.00009 -0.00016 -0.00007 1.92464 A7 2.11851 -0.00003 -0.00003 -0.00006 -0.00009 2.11842 A8 2.09339 0.00004 0.00002 0.00007 0.00010 2.09349 A9 2.07128 -0.00001 0.00000 -0.00001 -0.00001 2.07127 A10 2.11886 -0.00000 -0.00002 0.00001 -0.00001 2.11885 A11 2.08840 0.00001 0.00004 0.00000 0.00004 2.08844 A12 2.07591 -0.00000 -0.00002 -0.00001 -0.00003 2.07588 A13 2.08240 0.00001 0.00005 -0.00002 0.00002 2.08242 A14 2.08603 0.00000 -0.00007 0.00007 -0.00001 2.08602 A15 2.11476 -0.00001 0.00003 -0.00004 -0.00002 2.11474 A16 2.08970 -0.00000 -0.00004 0.00003 -0.00002 2.08968 A17 2.17676 -0.00002 0.00008 -0.00013 -0.00005 2.17671 A18 2.01672 0.00002 -0.00004 0.00010 0.00006 2.01678 A19 2.09724 0.00001 0.00002 0.00001 0.00003 2.09727 A20 2.06638 0.00000 -0.00004 0.00005 0.00001 2.06639 A21 2.11956 -0.00001 0.00002 -0.00005 -0.00003 2.11953 A22 2.10688 -0.00000 -0.00001 -0.00001 -0.00002 2.10686 A23 2.07894 0.00000 -0.00002 0.00002 0.00000 2.07894 A24 2.09737 0.00000 0.00003 -0.00001 0.00001 2.09738 A25 2.06367 -0.00003 0.00016 -0.00025 -0.00009 2.06358 A26 1.94804 -0.00000 0.00002 -0.00003 -0.00001 1.94803 A27 1.94775 0.00000 -0.00002 0.00003 0.00001 1.94776 A28 1.84901 -0.00000 0.00003 -0.00003 -0.00001 1.84901 A29 1.90395 0.00001 0.00002 0.00003 0.00005 1.90400 A30 1.90676 -0.00000 -0.00004 0.00001 -0.00004 1.90672 A31 1.90713 -0.00000 -0.00001 -0.00001 -0.00002 1.90711 A32 1.98885 0.00003 -0.00002 0.00014 0.00012 1.98897 A33 1.94773 -0.00000 0.00002 -0.00005 -0.00002 1.94771 A34 1.95506 -0.00001 0.00002 -0.00004 -0.00002 1.95504 A35 1.86335 0.00001 -0.00008 0.00013 0.00005 1.86340 A36 1.89290 0.00001 0.00001 0.00002 0.00003 1.89293 A37 1.90017 -0.00000 -0.00003 -0.00002 -0.00005 1.90012 A38 1.90352 -0.00000 0.00004 -0.00003 0.00002 1.90354 A39 1.99123 0.00000 0.00001 -0.00001 0.00000 1.99123 A40 1.85669 0.00001 -0.00001 0.00006 0.00005 1.85674 A41 1.93816 -0.00000 0.00005 -0.00004 0.00001 1.93817 A42 1.94918 0.00001 0.00007 -0.00003 0.00004 1.94922 A43 1.90273 -0.00000 -0.00001 0.00001 0.00001 1.90274 A44 1.91501 -0.00001 -0.00008 -0.00002 -0.00010 1.91491 A45 1.90127 0.00000 -0.00002 0.00001 -0.00001 1.90126 D1 2.20702 -0.00001 -0.00095 -0.00018 -0.00113 2.20589 D2 -0.93812 -0.00001 -0.00104 -0.00012 -0.00116 -0.93928 D3 -2.00624 0.00001 -0.00113 0.00018 -0.00095 -2.00719 D4 1.13180 0.00001 -0.00122 0.00024 -0.00098 1.13083 D5 0.09911 -0.00000 -0.00101 -0.00008 -0.00110 0.09801 D6 -3.04603 -0.00001 -0.00110 -0.00002 -0.00112 -3.04716 D7 -1.29420 0.00001 0.00034 0.00033 0.00067 -1.29353 D8 2.91102 0.00000 0.00048 0.00005 0.00053 2.91155 D9 0.83163 0.00000 0.00043 0.00018 0.00061 0.83224 D10 3.04190 -0.00001 0.00018 -0.00015 0.00003 3.04193 D11 -1.11825 0.00001 0.00008 0.00019 0.00028 -1.11798 D12 0.93872 0.00001 0.00008 0.00011 0.00020 0.93892 D13 3.13342 -0.00000 -0.00007 0.00003 -0.00004 3.13338 D14 -0.00358 -0.00000 -0.00014 -0.00003 -0.00017 -0.00375 D15 -0.00468 0.00000 0.00002 -0.00003 -0.00001 -0.00469 D16 3.14151 -0.00000 -0.00005 -0.00009 -0.00014 3.14137 D17 -3.13256 0.00000 0.00007 -0.00004 0.00003 -3.13253 D18 0.00935 0.00000 0.00014 0.00001 0.00015 0.00950 D19 0.00559 -0.00000 -0.00001 0.00002 0.00000 0.00559 D20 -3.13569 0.00000 0.00005 0.00007 0.00012 -3.13557 D21 0.00098 -0.00000 -0.00007 -0.00006 -0.00014 0.00084 D22 -3.14140 -0.00000 -0.00005 -0.00005 -0.00011 -3.14151 D23 3.13801 -0.00000 -0.00000 -0.00001 -0.00001 3.13800 D24 -0.00437 0.00000 0.00002 0.00000 0.00002 -0.00435 D25 0.00188 0.00001 0.00013 0.00017 0.00030 0.00218 D26 3.14035 0.00001 0.00010 0.00009 0.00019 3.14054 D27 -3.13891 0.00001 0.00010 0.00016 0.00027 -3.13864 D28 -0.00044 0.00000 0.00008 0.00008 0.00016 -0.00028 D29 -0.00097 -0.00001 -0.00012 -0.00019 -0.00031 -0.00128 D30 3.14049 -0.00000 -0.00004 -0.00010 -0.00014 3.14035 D31 -3.13971 -0.00001 -0.00010 -0.00011 -0.00022 -3.13993 D32 0.00175 -0.00000 -0.00002 -0.00002 -0.00004 0.00171 D33 0.00847 0.00000 0.00043 0.00003 0.00046 0.00893 D34 -3.13614 0.00000 0.00041 -0.00005 0.00036 -3.13578 D35 -0.00282 0.00001 0.00007 0.00010 0.00016 -0.00266 D36 3.13845 0.00000 0.00000 0.00004 0.00004 3.13850 D37 3.13891 0.00000 -0.00002 0.00000 -0.00002 3.13889 D38 -0.00300 -0.00000 -0.00009 -0.00005 -0.00013 -0.00314 D39 -1.07223 -0.00001 -0.00049 -0.00013 -0.00062 -1.07285 D40 1.06328 0.00000 -0.00046 -0.00009 -0.00055 1.06273 D41 3.13726 -0.00000 -0.00047 -0.00011 -0.00057 3.13669 D42 -1.01520 0.00000 0.00111 -0.00014 0.00098 -1.01422 D43 1.11105 0.00000 0.00116 -0.00018 0.00098 1.11203 D44 -3.08955 0.00000 0.00118 -0.00016 0.00102 -3.08852 D45 -3.05810 0.00000 0.00111 0.00009 0.00121 -3.05689 D46 -0.99000 0.00001 0.00113 0.00012 0.00125 -0.98875 D47 1.13604 0.00001 0.00118 0.00009 0.00127 1.13731 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.003143 0.001800 NO RMS Displacement 0.000911 0.001200 YES Predicted change in Energy=-5.490455D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.064502 0.141304 -0.162746 2 6 0 0.135836 -0.050978 1.335585 3 6 0 1.170648 0.497449 2.088320 4 6 0 1.231904 0.328040 3.476053 5 6 0 0.233287 -0.408475 4.120535 6 6 0 -0.813760 -0.969354 3.369295 7 6 0 -0.857699 -0.792213 1.995298 8 1 0 -1.664895 -1.227846 1.414520 9 1 0 -1.576921 -1.538049 3.891650 10 8 0 0.184968 -0.642932 5.464719 11 6 0 1.210098 -0.096879 6.278222 12 1 0 2.197786 -0.490563 6.003044 13 1 0 1.231485 0.999556 6.219955 14 1 0 0.974424 -0.398778 7.300435 15 1 0 2.051441 0.768481 4.032221 16 1 0 1.949154 1.074582 1.593466 17 8 0 -0.048750 -1.093242 -0.862978 18 6 0 1.151351 -1.841191 -0.906615 19 1 0 1.968799 -1.269567 -1.375588 20 1 0 1.477021 -2.156391 0.094686 21 1 0 0.948072 -2.728319 -1.511592 22 8 0 -1.073686 0.895354 -0.454027 23 6 0 -1.193753 1.259760 -1.823362 24 1 0 -2.067791 1.911578 -1.893300 25 1 0 -0.304869 1.813395 -2.164806 26 1 0 -1.334348 0.383258 -2.464414 27 1 0 0.974389 0.663711 -0.523334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512302 0.000000 3 C 2.533318 1.392199 0.000000 4 C 3.826037 2.434465 1.399376 0.000000 5 C 4.321718 2.809492 2.414382 1.398230 0.000000 6 C 3.805288 2.425102 2.780339 2.424741 1.405438 7 C 2.525680 1.404194 2.405425 2.795361 2.419533 8 H 2.711670 2.152645 3.386880 3.880998 3.405435 9 H 4.685362 3.417364 3.865797 3.397721 2.145968 10 O 5.683125 4.171639 3.697581 2.448194 1.365333 11 C 6.546388 5.058241 4.232028 2.834287 2.388904 12 H 6.554932 5.121527 4.166083 2.826433 2.722101 13 H 6.545023 5.114796 4.162478 2.824878 2.717814 14 H 7.537819 6.033541 5.292246 3.901340 3.265140 15 H 4.683912 3.407771 2.151280 1.083953 2.167651 16 H 2.739928 2.149770 1.088134 2.148466 3.395547 17 O 1.423816 2.440095 3.567546 4.742078 5.038239 18 C 2.380098 3.043615 3.799901 4.890790 5.307331 19 H 2.662309 3.492158 3.969641 5.160792 5.827594 20 H 2.709406 2.787718 3.333363 4.203108 4.561748 21 H 3.291629 3.991779 4.838852 5.856491 6.132981 22 O 1.396033 2.358220 3.414512 4.591636 4.933028 23 C 2.364697 3.669440 4.633871 5.902178 6.336352 24 H 3.267317 4.374162 5.323584 6.498117 6.844254 25 H 2.634495 3.990344 4.690196 6.032183 6.688186 26 H 2.704256 4.097560 5.197638 6.471310 6.815122 27 H 1.109427 2.160911 2.624290 4.021702 4.823312 6 7 8 9 10 6 C 0.000000 7 C 1.386066 0.000000 8 H 2.147648 1.085654 0.000000 9 H 1.085672 2.160950 2.498027 0.000000 10 O 2.344102 3.625786 4.490905 2.525873 0.000000 11 C 3.649531 4.806529 5.761968 3.942103 1.418046 12 H 4.029303 5.048664 6.043049 4.450126 2.089126 13 H 4.023171 5.042108 6.036766 4.443826 2.088862 14 H 4.356262 5.626362 6.503641 4.407620 2.013133 15 H 3.415981 3.879165 4.964760 4.301727 2.743695 16 H 3.868454 3.394822 4.288887 4.953857 4.587899 17 O 4.302641 2.985759 2.795897 5.013944 6.348004 18 C 4.785934 3.682083 3.700689 5.527993 6.554664 19 H 5.508781 4.424909 4.581503 6.355155 7.096797 20 H 4.168908 3.305181 3.532108 4.911806 5.726885 21 H 5.479148 4.394041 4.200137 6.081723 7.321208 22 O 4.261747 2.982234 2.889459 5.005956 6.243564 23 C 5.663658 4.348066 4.110236 6.374630 7.657495 24 H 6.129214 4.888353 4.578207 6.753260 8.108075 25 H 6.215218 4.939764 4.889825 7.037822 8.030139 26 H 6.011051 4.636589 4.213199 6.644533 8.138338 27 H 4.584424 3.437989 3.781413 5.554189 6.179586 11 12 13 14 15 11 C 0.000000 12 H 1.098288 0.000000 13 H 1.098189 1.789200 0.000000 14 H 1.091606 1.785570 1.785736 0.000000 15 H 2.549750 2.343235 2.347745 3.633687 0.000000 16 H 4.885230 4.685710 4.682423 5.974143 2.460018 17 O 7.319438 7.249303 7.495782 8.256541 5.642676 18 C 7.393779 7.117768 7.672305 8.334718 5.657973 19 H 7.780207 7.423173 7.961459 8.776128 5.779694 20 H 6.522956 6.180872 6.894868 7.434018 4.938524 21 H 8.226441 7.939716 8.588026 9.114783 6.646721 22 O 7.177978 7.370011 7.061636 8.124112 5.468907 23 C 8.558892 8.707399 8.405024 9.523413 6.712711 24 H 9.030627 9.290730 8.805789 9.955781 7.306610 25 H 8.788003 8.847896 8.563115 9.804135 6.711720 26 H 9.118028 9.216148 9.076431 10.064506 7.336092 27 H 6.848009 6.739634 6.756541 7.895584 4.682318 16 17 18 19 20 16 H 0.000000 17 O 3.837342 0.000000 18 C 3.922834 1.414769 0.000000 19 H 3.782948 2.089105 1.102229 0.000000 20 H 3.592831 2.091741 1.099098 1.786059 0.000000 21 H 5.010549 2.021839 1.092848 1.785592 1.785222 22 O 3.655395 2.274258 3.555883 3.846150 4.015014 23 C 4.646166 2.787470 3.994475 4.074277 4.741522 24 H 5.384603 3.763912 5.041794 5.165439 5.750317 25 H 4.444217 3.195136 4.130329 3.911149 4.903023 26 H 5.265521 2.529311 3.681522 3.850734 4.571937 27 H 2.366395 2.061324 2.540227 2.335113 2.930455 21 22 23 24 25 21 H 0.000000 22 O 4.282168 0.000000 23 C 4.537554 1.422071 0.000000 24 H 5.547051 2.022983 1.092566 0.000000 25 H 4.756440 2.088216 1.101458 1.786407 0.000000 26 H 3.974824 2.090896 1.094976 1.788819 1.787425 27 H 3.533160 2.062298 2.597342 3.562139 2.377541 26 27 26 H 0.000000 27 H 3.029309 0.000000 Stoichiometry C10H14O3 Framework group C1[X(C10H14O3)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.924490 -0.054499 0.340752 2 6 0 -0.425812 -0.064946 0.138478 3 6 0 0.451509 0.050536 1.213275 4 6 0 1.838394 0.031169 1.027721 5 6 0 2.354314 -0.106068 -0.264578 6 6 0 1.477163 -0.219713 -1.356800 7 6 0 0.106153 -0.197451 -1.154277 8 1 0 -0.571514 -0.282340 -1.998200 9 1 0 1.901151 -0.324127 -2.350789 10 8 0 3.684310 -0.137178 -0.571624 11 6 0 4.620194 -0.034106 0.488731 12 1 0 4.521513 0.919750 1.024132 13 1 0 4.513089 -0.860347 1.204185 14 1 0 5.606608 -0.085551 0.024033 15 1 0 2.493470 0.123332 1.886403 16 1 0 0.056635 0.154210 2.221919 17 8 0 -2.573370 0.924443 -0.464158 18 6 0 -2.393423 2.252361 -0.010479 19 1 0 -2.756431 2.380921 1.022288 20 1 0 -1.339584 2.562005 -0.049981 21 1 0 -2.979119 2.894064 -0.673422 22 8 0 -2.425527 -1.303317 -0.031168 23 6 0 -3.812835 -1.473609 0.230871 24 1 0 -4.049421 -2.509699 -0.022594 25 1 0 -4.038028 -1.304165 1.295665 26 1 0 -4.424877 -0.796367 -0.373878 27 1 0 -2.163792 0.154696 1.403673 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8743505 0.3697789 0.3562826 Standard basis: 6-31G(d) (6D, 7F) There are 223 symmetry adapted cartesian basis functions of A symmetry. There are 223 symmetry adapted basis functions of A symmetry. 223 basis functions, 420 primitive gaussians, 223 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 801.0960936823 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 223 RedAO= T EigKep= 4.26D-04 NBF= 223 NBsUse= 223 1.00D-06 EigRej= -1.00D+00 NBFU= 223 Initial guess from the checkpoint file: "/scratch/webmo-13362/513789/Gau-15857.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 0.001090 -0.000002 0.000003 Ang= 0.12 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -615.126393916 A.U. after 6 cycles NFock= 6 Conv=0.94D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021509 -0.000009116 -0.000012739 2 6 -0.000048537 -0.000028153 -0.000000988 3 6 0.000021040 0.000013667 0.000021255 4 6 0.000005789 0.000001235 -0.000023123 5 6 -0.000026175 -0.000004887 -0.000004946 6 6 0.000019304 0.000002300 0.000017018 7 6 0.000014005 0.000014597 -0.000013683 8 1 0.000000381 0.000001557 0.000002676 9 1 -0.000001344 -0.000000561 -0.000002619 10 8 0.000000001 -0.000004462 0.000003806 11 6 0.000002806 0.000011113 -0.000002152 12 1 -0.000000709 -0.000002033 0.000001783 13 1 -0.000000356 -0.000005631 0.000002479 14 1 -0.000000795 0.000001787 0.000001151 15 1 0.000000318 -0.000002461 0.000000540 16 1 -0.000001637 -0.000001162 -0.000000221 17 8 -0.000006091 0.000016405 0.000001780 18 6 0.000014013 0.000001157 0.000005883 19 1 -0.000004145 -0.000002737 -0.000001839 20 1 -0.000004217 -0.000000250 -0.000001703 21 1 -0.000003755 0.000001951 0.000002335 22 8 -0.000001310 -0.000003208 0.000006277 23 6 -0.000002005 -0.000001944 -0.000007362 24 1 0.000001204 0.000000052 -0.000001818 25 1 0.000000278 -0.000001618 0.000000945 26 1 -0.000001360 0.000003633 0.000000279 27 1 0.000001787 -0.000001231 0.000004985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048537 RMS 0.000010266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020212 RMS 0.000005216 Search for a local minimum. Step number 19 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 DE= -1.37D-07 DEPred=-5.49D-08 R= 2.50D+00 Trust test= 2.50D+00 RLast= 4.22D-03 DXMaxT set to 1.99D+00 ITU= 0 0 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00158 0.00414 0.00587 0.01001 0.01075 Eigenvalues --- 0.01530 0.01773 0.01909 0.02347 0.02747 Eigenvalues --- 0.02772 0.02824 0.02841 0.02848 0.02860 Eigenvalues --- 0.02916 0.06963 0.08450 0.09922 0.10066 Eigenvalues --- 0.10094 0.10524 0.10590 0.10678 0.11144 Eigenvalues --- 0.15148 0.15970 0.15991 0.15999 0.16002 Eigenvalues --- 0.16007 0.16021 0.16042 0.16055 0.16135 Eigenvalues --- 0.16303 0.16313 0.16672 0.19790 0.21999 Eigenvalues --- 0.22555 0.22802 0.23893 0.24464 0.25399 Eigenvalues --- 0.26732 0.27947 0.31572 0.31804 0.31911 Eigenvalues --- 0.31979 0.32023 0.32034 0.32057 0.32074 Eigenvalues --- 0.32099 0.32282 0.32712 0.33258 0.33301 Eigenvalues --- 0.33623 0.34818 0.37570 0.39715 0.42817 Eigenvalues --- 0.43718 0.44471 0.45392 0.50187 0.50642 Eigenvalues --- 0.54140 0.55249 0.56522 0.57305 0.61000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.06028112D-08. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.07926 -0.07926 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00017043 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85784 0.00000 0.00000 0.00002 0.00002 2.85786 R2 2.69062 -0.00002 -0.00000 -0.00005 -0.00005 2.69057 R3 2.63812 0.00000 0.00000 0.00001 0.00001 2.63813 R4 2.09651 -0.00000 -0.00000 -0.00000 -0.00001 2.09651 R5 2.63087 0.00002 0.00000 0.00004 0.00004 2.63092 R6 2.65354 -0.00002 0.00000 -0.00004 -0.00004 2.65350 R7 2.64444 -0.00002 -0.00000 -0.00003 -0.00003 2.64441 R8 2.05628 -0.00000 -0.00000 -0.00001 -0.00001 2.05627 R9 2.64227 0.00001 -0.00000 0.00002 0.00002 2.64229 R10 2.04837 -0.00000 0.00000 -0.00000 0.00000 2.04837 R11 2.65589 -0.00002 -0.00000 -0.00003 -0.00004 2.65586 R12 2.58011 0.00001 0.00000 0.00002 0.00002 2.58012 R13 2.61928 0.00001 -0.00000 0.00002 0.00002 2.61930 R14 2.05162 -0.00000 0.00000 0.00000 0.00000 2.05162 R15 2.05159 -0.00000 -0.00000 -0.00001 -0.00001 2.05158 R16 2.67972 0.00001 -0.00000 0.00002 0.00001 2.67973 R17 2.07546 0.00000 -0.00000 -0.00000 -0.00000 2.07546 R18 2.07528 -0.00001 -0.00000 -0.00002 -0.00002 2.07525 R19 2.06284 0.00000 0.00000 0.00000 0.00000 2.06284 R20 2.67353 0.00000 0.00000 0.00001 0.00001 2.67354 R21 2.08291 -0.00000 -0.00000 -0.00001 -0.00001 2.08290 R22 2.07699 -0.00000 -0.00000 -0.00001 -0.00001 2.07698 R23 2.06518 -0.00000 0.00000 -0.00001 -0.00001 2.06518 R24 2.68732 0.00001 -0.00000 0.00002 0.00001 2.68734 R25 2.06465 -0.00000 0.00000 -0.00000 0.00000 2.06465 R26 2.08145 -0.00000 -0.00000 -0.00000 -0.00001 2.08145 R27 2.06921 -0.00000 0.00000 -0.00001 -0.00001 2.06920 A1 1.96142 0.00000 0.00001 0.00001 0.00003 1.96144 A2 1.89005 -0.00000 -0.00000 -0.00004 -0.00004 1.89001 A3 1.92112 -0.00000 -0.00001 -0.00002 -0.00003 1.92109 A4 1.87640 -0.00000 0.00000 -0.00003 -0.00002 1.87638 A5 1.88986 0.00000 -0.00001 0.00003 0.00003 1.88988 A6 1.92464 0.00000 -0.00001 0.00004 0.00004 1.92468 A7 2.11842 -0.00002 -0.00001 -0.00009 -0.00010 2.11832 A8 2.09349 0.00002 0.00001 0.00010 0.00010 2.09360 A9 2.07127 -0.00000 -0.00000 -0.00001 -0.00001 2.07126 A10 2.11885 -0.00000 -0.00000 -0.00001 -0.00001 2.11884 A11 2.08844 -0.00000 0.00000 -0.00000 -0.00000 2.08844 A12 2.07588 0.00000 -0.00000 0.00001 0.00001 2.07589 A13 2.08242 0.00000 0.00000 0.00002 0.00002 2.08244 A14 2.08602 -0.00000 -0.00000 0.00000 -0.00000 2.08602 A15 2.11474 -0.00000 -0.00000 -0.00002 -0.00002 2.11472 A16 2.08968 -0.00000 -0.00000 -0.00002 -0.00002 2.08966 A17 2.17671 -0.00000 -0.00000 -0.00000 -0.00001 2.17671 A18 2.01678 0.00000 0.00000 0.00002 0.00003 2.01681 A19 2.09727 0.00000 0.00000 0.00001 0.00001 2.09728 A20 2.06639 0.00000 0.00000 0.00001 0.00001 2.06640 A21 2.11953 -0.00000 -0.00000 -0.00003 -0.00003 2.11950 A22 2.10686 0.00000 -0.00000 0.00001 0.00000 2.10687 A23 2.07894 0.00000 0.00000 0.00001 0.00001 2.07894 A24 2.09738 -0.00000 0.00000 -0.00001 -0.00001 2.09737 A25 2.06358 0.00000 -0.00001 0.00002 0.00001 2.06359 A26 1.94803 0.00000 -0.00000 0.00000 0.00000 1.94803 A27 1.94776 0.00000 0.00000 0.00002 0.00002 1.94778 A28 1.84901 -0.00000 -0.00000 -0.00000 -0.00000 1.84900 A29 1.90400 0.00000 0.00000 0.00002 0.00002 1.90402 A30 1.90672 -0.00000 -0.00000 -0.00002 -0.00002 1.90671 A31 1.90711 -0.00000 -0.00000 -0.00002 -0.00002 1.90709 A32 1.98897 -0.00000 0.00001 -0.00001 -0.00000 1.98897 A33 1.94771 0.00000 -0.00000 0.00001 0.00001 1.94772 A34 1.95504 -0.00000 -0.00000 -0.00001 -0.00001 1.95503 A35 1.86340 -0.00001 0.00000 -0.00005 -0.00004 1.86335 A36 1.89293 0.00000 0.00000 0.00005 0.00005 1.89298 A37 1.90012 0.00000 -0.00000 0.00000 -0.00000 1.90011 A38 1.90354 0.00000 0.00000 -0.00000 -0.00000 1.90354 A39 1.99123 0.00001 0.00000 0.00002 0.00002 1.99125 A40 1.85674 0.00000 0.00000 0.00001 0.00001 1.85675 A41 1.93817 -0.00000 0.00000 -0.00001 -0.00001 1.93816 A42 1.94922 0.00000 0.00000 0.00002 0.00002 1.94924 A43 1.90274 -0.00000 0.00000 0.00000 0.00000 1.90274 A44 1.91491 -0.00000 -0.00001 -0.00002 -0.00003 1.91488 A45 1.90126 0.00000 -0.00000 0.00001 0.00000 1.90127 D1 2.20589 0.00000 -0.00009 0.00013 0.00004 2.20593 D2 -0.93928 0.00000 -0.00009 0.00014 0.00005 -0.93923 D3 -2.00719 -0.00000 -0.00008 0.00008 0.00001 -2.00719 D4 1.13083 -0.00000 -0.00008 0.00009 0.00001 1.13084 D5 0.09801 -0.00000 -0.00009 0.00010 0.00001 0.09802 D6 -3.04716 0.00000 -0.00009 0.00011 0.00002 -3.04714 D7 -1.29353 -0.00000 0.00005 0.00007 0.00012 -1.29341 D8 2.91155 0.00000 0.00004 0.00012 0.00016 2.91171 D9 0.83224 -0.00000 0.00005 0.00007 0.00011 0.83235 D10 3.04193 0.00000 0.00000 0.00020 0.00021 3.04214 D11 -1.11798 0.00000 0.00002 0.00018 0.00020 -1.11778 D12 0.93892 0.00000 0.00002 0.00023 0.00024 0.93916 D13 3.13338 0.00000 -0.00000 0.00001 0.00000 3.13338 D14 -0.00375 0.00000 -0.00001 -0.00002 -0.00004 -0.00379 D15 -0.00469 0.00000 -0.00000 -0.00000 -0.00000 -0.00469 D16 3.14137 -0.00000 -0.00001 -0.00003 -0.00004 3.14133 D17 -3.13253 -0.00000 0.00000 -0.00002 -0.00001 -3.13254 D18 0.00950 -0.00000 0.00001 0.00001 0.00002 0.00952 D19 0.00559 -0.00000 0.00000 -0.00001 -0.00001 0.00558 D20 -3.13557 0.00000 0.00001 0.00001 0.00002 -3.13555 D21 0.00084 -0.00000 -0.00001 -0.00005 -0.00006 0.00078 D22 -3.14151 -0.00000 -0.00001 -0.00003 -0.00004 -3.14154 D23 3.13800 -0.00000 -0.00000 -0.00002 -0.00002 3.13798 D24 -0.00435 -0.00000 0.00000 0.00000 0.00000 -0.00435 D25 0.00218 0.00000 0.00002 0.00011 0.00014 0.00232 D26 3.14054 0.00000 0.00002 0.00006 0.00008 3.14062 D27 -3.13864 0.00000 0.00002 0.00009 0.00011 -3.13853 D28 -0.00028 0.00000 0.00001 0.00004 0.00005 -0.00023 D29 -0.00128 -0.00000 -0.00002 -0.00013 -0.00015 -0.00144 D30 3.14035 -0.00000 -0.00001 -0.00006 -0.00007 3.14028 D31 -3.13993 -0.00000 -0.00002 -0.00008 -0.00010 -3.14003 D32 0.00171 -0.00000 -0.00000 -0.00001 -0.00002 0.00169 D33 0.00893 0.00000 0.00004 0.00017 0.00021 0.00913 D34 -3.13578 0.00000 0.00003 0.00012 0.00015 -3.13563 D35 -0.00266 0.00000 0.00001 0.00008 0.00009 -0.00257 D36 3.13850 0.00000 0.00000 0.00005 0.00005 3.13855 D37 3.13889 0.00000 -0.00000 0.00001 0.00001 3.13890 D38 -0.00314 -0.00000 -0.00001 -0.00002 -0.00003 -0.00317 D39 -1.07285 -0.00000 -0.00005 -0.00019 -0.00024 -1.07309 D40 1.06273 0.00000 -0.00004 -0.00015 -0.00019 1.06254 D41 3.13669 -0.00000 -0.00005 -0.00017 -0.00021 3.13648 D42 -1.01422 -0.00000 0.00008 -0.00018 -0.00011 -1.01433 D43 1.11203 0.00000 0.00008 -0.00012 -0.00004 1.11198 D44 -3.08852 -0.00000 0.00008 -0.00016 -0.00008 -3.08860 D45 -3.05689 0.00000 0.00010 0.00008 0.00017 -3.05672 D46 -0.98875 0.00000 0.00010 0.00008 0.00018 -0.98857 D47 1.13731 0.00000 0.00010 0.00009 0.00019 1.13750 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000666 0.001800 YES RMS Displacement 0.000170 0.001200 YES Predicted change in Energy=-8.988115D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5123 -DE/DX = 0.0 ! ! R2 R(1,17) 1.4238 -DE/DX = 0.0 ! ! R3 R(1,22) 1.396 -DE/DX = 0.0 ! ! R4 R(1,27) 1.1094 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3922 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4042 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3994 -DE/DX = 0.0 ! ! R8 R(3,16) 1.0881 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3982 -DE/DX = 0.0 ! ! R10 R(4,15) 1.084 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4054 -DE/DX = 0.0 ! ! R12 R(5,10) 1.3653 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3861 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0857 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0857 -DE/DX = 0.0 ! ! R16 R(10,11) 1.418 -DE/DX = 0.0 ! ! R17 R(11,12) 1.0983 -DE/DX = 0.0 ! ! R18 R(11,13) 1.0982 -DE/DX = 0.0 ! ! R19 R(11,14) 1.0916 -DE/DX = 0.0 ! ! R20 R(17,18) 1.4148 -DE/DX = 0.0 ! ! R21 R(18,19) 1.1022 -DE/DX = 0.0 ! ! R22 R(18,20) 1.0991 -DE/DX = 0.0 ! ! R23 R(18,21) 1.0928 -DE/DX = 0.0 ! ! R24 R(22,23) 1.4221 -DE/DX = 0.0 ! ! R25 R(23,24) 1.0926 -DE/DX = 0.0 ! ! R26 R(23,25) 1.1015 -DE/DX = 0.0 ! ! R27 R(23,26) 1.095 -DE/DX = 0.0 ! ! A1 A(2,1,17) 112.381 -DE/DX = 0.0 ! ! A2 A(2,1,22) 108.2917 -DE/DX = 0.0 ! ! A3 A(2,1,27) 110.0722 -DE/DX = 0.0 ! ! A4 A(17,1,22) 107.5101 -DE/DX = 0.0 ! ! A5 A(17,1,27) 108.2808 -DE/DX = 0.0 ! ! A6 A(22,1,27) 110.2738 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.3765 -DE/DX = 0.0 ! ! A8 A(1,2,7) 119.9482 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.6749 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.4013 -DE/DX = 0.0 ! ! A11 A(2,3,16) 119.659 -DE/DX = 0.0 ! ! A12 A(4,3,16) 118.9392 -DE/DX = 0.0 ! ! A13 A(3,4,5) 119.3141 -DE/DX = 0.0 ! ! A14 A(3,4,15) 119.5201 -DE/DX = 0.0 ! ! A15 A(5,4,15) 121.1657 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.73 -DE/DX = 0.0 ! ! A17 A(4,5,10) 124.7166 -DE/DX = 0.0 ! ! A18 A(6,5,10) 115.5532 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.1645 -DE/DX = 0.0 ! ! A20 A(5,6,9) 118.3954 -DE/DX = 0.0 ! ! A21 A(7,6,9) 121.4401 -DE/DX = 0.0 ! ! A22 A(2,7,6) 120.7144 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.1144 -DE/DX = 0.0 ! ! A24 A(6,7,8) 120.1712 -DE/DX = 0.0 ! ! A25 A(5,10,11) 118.2346 -DE/DX = 0.0 ! ! A26 A(10,11,12) 111.614 -DE/DX = 0.0 ! ! A27 A(10,11,13) 111.5985 -DE/DX = 0.0 ! ! A28 A(10,11,14) 105.9403 -DE/DX = 0.0 ! ! A29 A(12,11,13) 109.0912 -DE/DX = 0.0 ! ! A30 A(12,11,14) 109.2472 -DE/DX = 0.0 ! ! A31 A(13,11,14) 109.2694 -DE/DX = 0.0 ! ! A32 A(1,17,18) 113.9596 -DE/DX = 0.0 ! ! A33 A(17,18,19) 111.5955 -DE/DX = 0.0 ! ! A34 A(17,18,20) 112.0157 -DE/DX = 0.0 ! ! A35 A(17,18,21) 106.7649 -DE/DX = 0.0 ! ! A36 A(19,18,20) 108.4571 -DE/DX = 0.0 ! ! A37 A(19,18,21) 108.8686 -DE/DX = 0.0 ! ! A38 A(20,18,21) 109.0649 -DE/DX = 0.0 ! ! A39 A(1,22,23) 114.0892 -DE/DX = 0.0 ! ! A40 A(22,23,24) 106.3832 -DE/DX = 0.0 ! ! A41 A(22,23,25) 111.0488 -DE/DX = 0.0 ! ! A42 A(22,23,26) 111.6821 -DE/DX = 0.0 ! ! A43 A(24,23,25) 109.0189 -DE/DX = 0.0 ! ! A44 A(24,23,26) 109.7163 -DE/DX = 0.0 ! ! A45 A(25,23,26) 108.9344 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 126.388 -DE/DX = 0.0 ! ! D2 D(17,1,2,7) -53.8167 -DE/DX = 0.0 ! ! D3 D(22,1,2,3) -115.0038 -DE/DX = 0.0 ! ! D4 D(22,1,2,7) 64.7915 -DE/DX = 0.0 ! ! D5 D(27,1,2,3) 5.6156 -DE/DX = 0.0 ! ! D6 D(27,1,2,7) -174.5891 -DE/DX = 0.0 ! ! D7 D(2,1,17,18) -74.114 -DE/DX = 0.0 ! ! D8 D(22,1,17,18) 166.8193 -DE/DX = 0.0 ! ! D9 D(27,1,17,18) 47.6837 -DE/DX = 0.0 ! ! D10 D(2,1,22,23) 174.2898 -DE/DX = 0.0 ! ! D11 D(17,1,22,23) -64.0554 -DE/DX = 0.0 ! ! D12 D(27,1,22,23) 53.7959 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 179.5292 -DE/DX = 0.0 ! ! D14 D(1,2,3,16) -0.2148 -DE/DX = 0.0 ! ! D15 D(7,2,3,4) -0.2686 -DE/DX = 0.0 ! ! D16 D(7,2,3,16) 179.9874 -DE/DX = 0.0 ! ! D17 D(1,2,7,6) -179.4807 -DE/DX = 0.0 ! ! D18 D(1,2,7,8) 0.5441 -DE/DX = 0.0 ! ! D19 D(3,2,7,6) 0.3201 -DE/DX = 0.0 ! ! D20 D(3,2,7,8) -179.6551 -DE/DX = 0.0 ! ! D21 D(2,3,4,5) 0.0483 -DE/DX = 0.0 ! ! D22 D(2,3,4,15) -179.9951 -DE/DX = 0.0 ! ! D23 D(16,3,4,5) 179.7941 -DE/DX = 0.0 ! ! D24 D(16,3,4,15) -0.2493 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) 0.1252 -DE/DX = 0.0 ! ! D26 D(3,4,5,10) 179.9398 -DE/DX = 0.0 ! ! D27 D(15,4,5,6) -179.8307 -DE/DX = 0.0 ! ! D28 D(15,4,5,10) -0.0161 -DE/DX = 0.0 ! ! D29 D(4,5,6,7) -0.0736 -DE/DX = 0.0 ! ! D30 D(4,5,6,9) 179.9289 -DE/DX = 0.0 ! ! D31 D(10,5,6,7) -179.9047 -DE/DX = 0.0 ! ! D32 D(10,5,6,9) 0.0978 -DE/DX = 0.0 ! ! D33 D(4,5,10,11) 0.5116 -DE/DX = 0.0 ! ! D34 D(6,5,10,11) -179.6669 -DE/DX = 0.0 ! ! D35 D(5,6,7,2) -0.1522 -DE/DX = 0.0 ! ! D36 D(5,6,7,8) 179.8227 -DE/DX = 0.0 ! ! D37 D(9,6,7,2) 179.8453 -DE/DX = 0.0 ! ! D38 D(9,6,7,8) -0.1798 -DE/DX = 0.0 ! ! D39 D(5,10,11,12) -61.47 -DE/DX = 0.0 ! ! D40 D(5,10,11,13) 60.8898 -DE/DX = 0.0 ! ! D41 D(5,10,11,14) 179.7191 -DE/DX = 0.0 ! ! D42 D(1,17,18,19) -58.1108 -DE/DX = 0.0 ! ! D43 D(1,17,18,20) 63.7145 -DE/DX = 0.0 ! ! D44 D(1,17,18,21) -176.9594 -DE/DX = 0.0 ! ! D45 D(1,22,23,24) -175.1471 -DE/DX = 0.0 ! ! D46 D(1,22,23,25) -56.651 -DE/DX = 0.0 ! ! D47 D(1,22,23,26) 65.1631 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.064502 0.141304 -0.162746 2 6 0 0.135836 -0.050978 1.335585 3 6 0 1.170648 0.497449 2.088320 4 6 0 1.231904 0.328040 3.476053 5 6 0 0.233287 -0.408475 4.120535 6 6 0 -0.813760 -0.969354 3.369295 7 6 0 -0.857699 -0.792213 1.995298 8 1 0 -1.664895 -1.227846 1.414520 9 1 0 -1.576921 -1.538049 3.891650 10 8 0 0.184968 -0.642932 5.464719 11 6 0 1.210098 -0.096879 6.278222 12 1 0 2.197786 -0.490563 6.003044 13 1 0 1.231485 0.999556 6.219955 14 1 0 0.974424 -0.398778 7.300435 15 1 0 2.051441 0.768481 4.032221 16 1 0 1.949154 1.074582 1.593466 17 8 0 -0.048750 -1.093242 -0.862978 18 6 0 1.151351 -1.841191 -0.906615 19 1 0 1.968799 -1.269567 -1.375588 20 1 0 1.477021 -2.156391 0.094686 21 1 0 0.948072 -2.728319 -1.511592 22 8 0 -1.073686 0.895354 -0.454027 23 6 0 -1.193753 1.259760 -1.823362 24 1 0 -2.067791 1.911578 -1.893300 25 1 0 -0.304869 1.813395 -2.164806 26 1 0 -1.334348 0.383258 -2.464414 27 1 0 0.974389 0.663711 -0.523334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512302 0.000000 3 C 2.533318 1.392199 0.000000 4 C 3.826037 2.434465 1.399376 0.000000 5 C 4.321718 2.809492 2.414382 1.398230 0.000000 6 C 3.805288 2.425102 2.780339 2.424741 1.405438 7 C 2.525680 1.404194 2.405425 2.795361 2.419533 8 H 2.711670 2.152645 3.386880 3.880998 3.405435 9 H 4.685362 3.417364 3.865797 3.397721 2.145968 10 O 5.683125 4.171639 3.697581 2.448194 1.365333 11 C 6.546388 5.058241 4.232028 2.834287 2.388904 12 H 6.554932 5.121527 4.166083 2.826433 2.722101 13 H 6.545023 5.114796 4.162478 2.824878 2.717814 14 H 7.537819 6.033541 5.292246 3.901340 3.265140 15 H 4.683912 3.407771 2.151280 1.083953 2.167651 16 H 2.739928 2.149770 1.088134 2.148466 3.395547 17 O 1.423816 2.440095 3.567546 4.742078 5.038239 18 C 2.380098 3.043615 3.799901 4.890790 5.307331 19 H 2.662309 3.492158 3.969641 5.160792 5.827594 20 H 2.709406 2.787718 3.333363 4.203108 4.561748 21 H 3.291629 3.991779 4.838852 5.856491 6.132981 22 O 1.396033 2.358220 3.414512 4.591636 4.933028 23 C 2.364697 3.669440 4.633871 5.902178 6.336352 24 H 3.267317 4.374162 5.323584 6.498117 6.844254 25 H 2.634495 3.990344 4.690196 6.032183 6.688186 26 H 2.704256 4.097560 5.197638 6.471310 6.815122 27 H 1.109427 2.160911 2.624290 4.021702 4.823312 6 7 8 9 10 6 C 0.000000 7 C 1.386066 0.000000 8 H 2.147648 1.085654 0.000000 9 H 1.085672 2.160950 2.498027 0.000000 10 O 2.344102 3.625786 4.490905 2.525873 0.000000 11 C 3.649531 4.806529 5.761968 3.942103 1.418046 12 H 4.029303 5.048664 6.043049 4.450126 2.089126 13 H 4.023171 5.042108 6.036766 4.443826 2.088862 14 H 4.356262 5.626362 6.503641 4.407620 2.013133 15 H 3.415981 3.879165 4.964760 4.301727 2.743695 16 H 3.868454 3.394822 4.288887 4.953857 4.587899 17 O 4.302641 2.985759 2.795897 5.013944 6.348004 18 C 4.785934 3.682083 3.700689 5.527993 6.554664 19 H 5.508781 4.424909 4.581503 6.355155 7.096797 20 H 4.168908 3.305181 3.532108 4.911806 5.726885 21 H 5.479148 4.394041 4.200137 6.081723 7.321208 22 O 4.261747 2.982234 2.889459 5.005956 6.243564 23 C 5.663658 4.348066 4.110236 6.374630 7.657495 24 H 6.129214 4.888353 4.578207 6.753260 8.108075 25 H 6.215218 4.939764 4.889825 7.037822 8.030139 26 H 6.011051 4.636589 4.213199 6.644533 8.138338 27 H 4.584424 3.437989 3.781413 5.554189 6.179586 11 12 13 14 15 11 C 0.000000 12 H 1.098288 0.000000 13 H 1.098189 1.789200 0.000000 14 H 1.091606 1.785570 1.785736 0.000000 15 H 2.549750 2.343235 2.347745 3.633687 0.000000 16 H 4.885230 4.685710 4.682423 5.974143 2.460018 17 O 7.319438 7.249303 7.495782 8.256541 5.642676 18 C 7.393779 7.117768 7.672305 8.334718 5.657973 19 H 7.780207 7.423173 7.961459 8.776128 5.779694 20 H 6.522956 6.180872 6.894868 7.434018 4.938524 21 H 8.226441 7.939716 8.588026 9.114783 6.646721 22 O 7.177978 7.370011 7.061636 8.124112 5.468907 23 C 8.558892 8.707399 8.405024 9.523413 6.712711 24 H 9.030627 9.290730 8.805789 9.955781 7.306610 25 H 8.788003 8.847896 8.563115 9.804135 6.711720 26 H 9.118028 9.216148 9.076431 10.064506 7.336092 27 H 6.848009 6.739634 6.756541 7.895584 4.682318 16 17 18 19 20 16 H 0.000000 17 O 3.837342 0.000000 18 C 3.922834 1.414769 0.000000 19 H 3.782948 2.089105 1.102229 0.000000 20 H 3.592831 2.091741 1.099098 1.786059 0.000000 21 H 5.010549 2.021839 1.092848 1.785592 1.785222 22 O 3.655395 2.274258 3.555883 3.846150 4.015014 23 C 4.646166 2.787470 3.994475 4.074277 4.741522 24 H 5.384603 3.763912 5.041794 5.165439 5.750317 25 H 4.444217 3.195136 4.130329 3.911149 4.903023 26 H 5.265521 2.529311 3.681522 3.850734 4.571937 27 H 2.366395 2.061324 2.540227 2.335113 2.930455 21 22 23 24 25 21 H 0.000000 22 O 4.282168 0.000000 23 C 4.537554 1.422071 0.000000 24 H 5.547051 2.022983 1.092566 0.000000 25 H 4.756440 2.088216 1.101458 1.786407 0.000000 26 H 3.974824 2.090896 1.094976 1.788819 1.787425 27 H 3.533160 2.062298 2.597342 3.562139 2.377541 26 27 26 H 0.000000 27 H 3.029309 0.000000 Stoichiometry C10H14O3 Framework group C1[X(C10H14O3)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.924490 -0.054499 0.340752 2 6 0 -0.425812 -0.064946 0.138478 3 6 0 0.451509 0.050536 1.213275 4 6 0 1.838394 0.031169 1.027721 5 6 0 2.354314 -0.106068 -0.264578 6 6 0 1.477163 -0.219713 -1.356800 7 6 0 0.106153 -0.197451 -1.154277 8 1 0 -0.571514 -0.282340 -1.998200 9 1 0 1.901151 -0.324127 -2.350789 10 8 0 3.684310 -0.137178 -0.571624 11 6 0 4.620194 -0.034106 0.488731 12 1 0 4.521513 0.919750 1.024132 13 1 0 4.513089 -0.860347 1.204185 14 1 0 5.606608 -0.085551 0.024033 15 1 0 2.493470 0.123332 1.886403 16 1 0 0.056635 0.154210 2.221919 17 8 0 -2.573370 0.924443 -0.464158 18 6 0 -2.393423 2.252361 -0.010479 19 1 0 -2.756431 2.380921 1.022288 20 1 0 -1.339584 2.562005 -0.049981 21 1 0 -2.979119 2.894064 -0.673422 22 8 0 -2.425527 -1.303317 -0.031168 23 6 0 -3.812835 -1.473609 0.230871 24 1 0 -4.049421 -2.509699 -0.022594 25 1 0 -4.038028 -1.304165 1.295665 26 1 0 -4.424877 -0.796367 -0.373878 27 1 0 -2.163792 0.154696 1.403673 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8743505 0.3697789 0.3562826 ********************************************************************** 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) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17700 -19.14746 -19.14569 -10.27988 -10.24562 Alpha occ. eigenvalues -- -10.24100 -10.22477 -10.22007 -10.19056 -10.18585 Alpha occ. eigenvalues -- -10.18470 -10.18170 -10.18100 -1.06282 -1.06198 Alpha occ. eigenvalues -- -1.00054 -0.84874 -0.76782 -0.74527 -0.72217 Alpha occ. eigenvalues -- -0.69014 -0.67522 -0.61860 -0.60861 -0.57181 Alpha occ. eigenvalues -- -0.53231 -0.50558 -0.49875 -0.49459 -0.46879 Alpha occ. eigenvalues -- -0.46767 -0.44531 -0.43717 -0.42968 -0.41914 Alpha occ. eigenvalues -- -0.41582 -0.40955 -0.40641 -0.37359 -0.36187 Alpha occ. eigenvalues -- -0.35689 -0.32577 -0.32272 -0.31790 -0.31343 Alpha occ. eigenvalues -- -0.26585 -0.25712 -0.24651 -0.21595 Alpha virt. eigenvalues -- 0.00299 0.00914 0.09223 0.10121 0.11019 Alpha virt. eigenvalues -- 0.12551 0.13516 0.13974 0.14639 0.14812 Alpha virt. eigenvalues -- 0.15592 0.16341 0.16665 0.16944 0.17466 Alpha virt. eigenvalues -- 0.17868 0.18473 0.19261 0.19743 0.22248 Alpha virt. eigenvalues -- 0.25360 0.25878 0.26791 0.28149 0.32607 Alpha virt. eigenvalues -- 0.35349 0.36887 0.37187 0.47729 0.50178 Alpha virt. eigenvalues -- 0.51439 0.51917 0.52263 0.53775 0.54097 Alpha virt. eigenvalues -- 0.54221 0.55575 0.56047 0.56976 0.58154 Alpha virt. eigenvalues -- 0.59079 0.59464 0.60962 0.61203 0.61951 Alpha virt. eigenvalues -- 0.62897 0.66193 0.67518 0.68438 0.70323 Alpha virt. eigenvalues -- 0.72069 0.74380 0.77248 0.79445 0.80714 Alpha virt. eigenvalues -- 0.81846 0.83358 0.84595 0.84658 0.85603 Alpha virt. eigenvalues -- 0.86286 0.86561 0.86952 0.87882 0.89432 Alpha virt. eigenvalues -- 0.90848 0.92873 0.93569 0.94387 0.95488 Alpha virt. eigenvalues -- 0.97982 0.98313 1.00603 1.01355 1.03420 Alpha virt. eigenvalues -- 1.03767 1.06002 1.07611 1.08655 1.14549 Alpha virt. eigenvalues -- 1.16398 1.17704 1.19181 1.20433 1.23597 Alpha virt. eigenvalues -- 1.25850 1.28955 1.32246 1.34511 1.36585 Alpha virt. eigenvalues -- 1.37848 1.38521 1.39497 1.45213 1.45634 Alpha virt. eigenvalues -- 1.46930 1.51645 1.52021 1.52706 1.52923 Alpha virt. eigenvalues -- 1.57659 1.63846 1.65576 1.68029 1.70867 Alpha virt. eigenvalues -- 1.73988 1.79430 1.80563 1.84299 1.85342 Alpha virt. eigenvalues -- 1.88581 1.90697 1.92179 1.94842 1.96103 Alpha virt. eigenvalues -- 1.98279 2.01317 2.02962 2.05918 2.06233 Alpha virt. eigenvalues -- 2.07538 2.08353 2.09564 2.10109 2.11067 Alpha virt. eigenvalues -- 2.12517 2.14141 2.15674 2.15744 2.16456 Alpha virt. eigenvalues -- 2.20545 2.23311 2.25403 2.27340 2.31698 Alpha virt. eigenvalues -- 2.32597 2.33470 2.35843 2.36731 2.40686 Alpha virt. eigenvalues -- 2.41794 2.49720 2.52927 2.54517 2.57391 Alpha virt. eigenvalues -- 2.60022 2.65667 2.66634 2.67553 2.70754 Alpha virt. eigenvalues -- 2.76987 2.80166 2.82224 2.85188 2.87158 Alpha virt. eigenvalues -- 2.97056 2.99271 3.01892 3.04295 3.19126 Alpha virt. eigenvalues -- 3.43283 3.92147 4.01476 4.05255 4.11649 Alpha virt. eigenvalues -- 4.14433 4.23425 4.24862 4.27914 4.31145 Alpha virt. eigenvalues -- 4.37659 4.45517 4.54975 4.77657 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.731056 0.345574 -0.038996 0.006085 0.000231 0.005381 2 C 0.345574 4.795132 0.543535 -0.022374 -0.032432 -0.030053 3 C -0.038996 0.543535 5.004250 0.465287 -0.001460 -0.041622 4 C 0.006085 -0.022374 0.465287 5.121738 0.476323 -0.065076 5 C 0.000231 -0.032432 -0.001460 0.476323 4.508691 0.531958 6 C 0.005381 -0.030053 -0.041622 -0.065076 0.531958 5.006738 7 C -0.038616 0.495962 -0.051908 -0.042083 -0.016431 0.509147 8 H -0.007761 -0.044019 0.006360 0.000286 0.004140 -0.042286 9 H -0.000132 0.003974 0.000228 0.007415 -0.037638 0.345493 10 O 0.000000 0.000153 0.004006 -0.061881 0.280933 -0.053937 11 C -0.000000 -0.000007 0.000327 -0.006784 -0.043194 0.004241 12 H 0.000000 -0.000001 -0.000178 0.004844 -0.004494 0.000027 13 H 0.000000 -0.000003 -0.000160 0.004888 -0.004439 0.000037 14 H -0.000000 -0.000000 0.000002 0.000229 0.003230 -0.000112 15 H -0.000137 0.003364 -0.037019 0.352319 -0.045854 0.004496 16 H -0.009867 -0.040172 0.348671 -0.042164 0.002946 0.000552 17 O 0.192310 -0.044878 0.001422 -0.000085 -0.000004 0.000349 18 C -0.031261 -0.004882 -0.000521 -0.000002 0.000009 -0.000047 19 H -0.009419 -0.002130 -0.000070 0.000002 -0.000001 0.000006 20 H -0.005252 0.011278 0.000949 -0.000036 -0.000012 -0.000194 21 H 0.004514 0.000043 0.000025 -0.000000 -0.000000 -0.000003 22 O 0.247370 -0.049811 0.000914 -0.000106 0.000008 0.000192 23 C -0.032375 0.006984 -0.000060 0.000004 -0.000000 0.000005 24 H 0.004998 -0.000123 0.000003 -0.000000 0.000000 -0.000000 25 H -0.008318 -0.000431 -0.000037 0.000000 -0.000000 0.000000 26 H -0.007871 0.000199 -0.000007 -0.000000 0.000000 -0.000000 27 H 0.351348 -0.074325 -0.007868 0.000221 -0.000045 -0.000052 7 8 9 10 11 12 1 C -0.038616 -0.007761 -0.000132 0.000000 -0.000000 0.000000 2 C 0.495962 -0.044019 0.003974 0.000153 -0.000007 -0.000001 3 C -0.051908 0.006360 0.000228 0.004006 0.000327 -0.000178 4 C -0.042083 0.000286 0.007415 -0.061881 -0.006784 0.004844 5 C -0.016431 0.004140 -0.037638 0.280933 -0.043194 -0.004494 6 C 0.509147 -0.042286 0.345493 -0.053937 0.004241 0.000027 7 C 4.965638 0.357335 -0.040548 0.003020 -0.000125 -0.000001 8 H 0.357335 0.573738 -0.005794 -0.000055 0.000003 -0.000000 9 H -0.040548 -0.005794 0.588565 0.000045 -0.000218 0.000030 10 O 0.003020 -0.000055 0.000045 8.196727 0.249024 -0.035579 11 C -0.000125 0.000003 -0.000218 0.249024 4.893599 0.362283 12 H -0.000001 -0.000000 0.000030 -0.035579 0.362283 0.602123 13 H 0.000001 -0.000000 0.000029 -0.035400 0.362780 -0.049765 14 H 0.000003 -0.000000 -0.000029 -0.033618 0.386414 -0.032037 15 H 0.000685 0.000016 -0.000162 -0.007854 0.006173 0.001878 16 H 0.006370 -0.000182 0.000017 -0.000050 -0.000007 0.000003 17 O -0.000301 0.005266 0.000002 -0.000000 -0.000000 0.000000 18 C -0.000641 0.000100 0.000001 -0.000000 -0.000000 0.000000 19 H 0.000342 0.000037 0.000000 -0.000000 0.000000 -0.000000 20 H 0.001694 -0.000189 -0.000004 0.000000 0.000000 -0.000000 21 H -0.000039 -0.000009 0.000000 0.000000 0.000000 -0.000000 22 O 0.001821 0.003216 -0.000001 -0.000000 -0.000000 -0.000000 23 C -0.000094 -0.000156 -0.000000 0.000000 0.000000 0.000000 24 H -0.000021 0.000004 0.000000 -0.000000 -0.000000 -0.000000 25 H 0.000081 0.000012 -0.000000 -0.000000 0.000000 0.000000 26 H -0.000038 -0.000022 0.000000 -0.000000 -0.000000 -0.000000 27 H 0.009727 0.000428 0.000002 -0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 -0.000000 -0.000137 -0.009867 0.192310 -0.031261 2 C -0.000003 -0.000000 0.003364 -0.040172 -0.044878 -0.004882 3 C -0.000160 0.000002 -0.037019 0.348671 0.001422 -0.000521 4 C 0.004888 0.000229 0.352319 -0.042164 -0.000085 -0.000002 5 C -0.004439 0.003230 -0.045854 0.002946 -0.000004 0.000009 6 C 0.000037 -0.000112 0.004496 0.000552 0.000349 -0.000047 7 C 0.000001 0.000003 0.000685 0.006370 -0.000301 -0.000641 8 H -0.000000 -0.000000 0.000016 -0.000182 0.005266 0.000100 9 H 0.000029 -0.000029 -0.000162 0.000017 0.000002 0.000001 10 O -0.035400 -0.033618 -0.007854 -0.000050 -0.000000 -0.000000 11 C 0.362780 0.386414 0.006173 -0.000007 -0.000000 -0.000000 12 H -0.049765 -0.032037 0.001878 0.000003 0.000000 0.000000 13 H 0.599450 -0.031751 0.001752 0.000002 -0.000000 -0.000000 14 H -0.031751 0.537977 -0.000105 -0.000000 0.000000 0.000000 15 H 0.001752 -0.000105 0.596097 -0.005332 0.000001 0.000000 16 H 0.000002 -0.000000 -0.005332 0.604054 0.000059 0.000004 17 O -0.000000 0.000000 0.000001 0.000059 8.289908 0.248801 18 C -0.000000 0.000000 0.000000 0.000004 0.248801 4.890034 19 H 0.000000 0.000000 0.000000 0.000116 -0.038813 0.358037 20 H 0.000000 -0.000000 -0.000005 -0.000101 -0.039543 0.361748 21 H 0.000000 0.000000 0.000000 0.000001 -0.033173 0.385180 22 O 0.000000 0.000000 0.000000 0.000115 -0.053922 0.003679 23 C -0.000000 -0.000000 -0.000000 -0.000036 -0.001871 0.000108 24 H 0.000000 0.000000 0.000000 0.000001 0.000162 0.000003 25 H -0.000000 0.000000 0.000000 0.000003 -0.001718 0.000056 26 H 0.000000 -0.000000 -0.000000 -0.000000 0.012144 -0.000751 27 H -0.000000 0.000000 0.000001 0.008531 -0.061310 -0.004554 19 20 21 22 23 24 1 C -0.009419 -0.005252 0.004514 0.247370 -0.032375 0.004998 2 C -0.002130 0.011278 0.000043 -0.049811 0.006984 -0.000123 3 C -0.000070 0.000949 0.000025 0.000914 -0.000060 0.000003 4 C 0.000002 -0.000036 -0.000000 -0.000106 0.000004 -0.000000 5 C -0.000001 -0.000012 -0.000000 0.000008 -0.000000 0.000000 6 C 0.000006 -0.000194 -0.000003 0.000192 0.000005 -0.000000 7 C 0.000342 0.001694 -0.000039 0.001821 -0.000094 -0.000021 8 H 0.000037 -0.000189 -0.000009 0.003216 -0.000156 0.000004 9 H 0.000000 -0.000004 0.000000 -0.000001 -0.000000 0.000000 10 O -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 12 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 13 H 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 14 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 15 H 0.000000 -0.000005 0.000000 0.000000 -0.000000 0.000000 16 H 0.000116 -0.000101 0.000001 0.000115 -0.000036 0.000001 17 O -0.038813 -0.039543 -0.033173 -0.053922 -0.001871 0.000162 18 C 0.358037 0.361748 0.385180 0.003679 0.000108 0.000003 19 H 0.631580 -0.050062 -0.032757 0.000009 -0.000176 -0.000003 20 H -0.050062 0.609412 -0.033620 -0.000111 0.000025 0.000001 21 H -0.032757 -0.033620 0.550692 -0.000105 -0.000013 -0.000001 22 O 0.000009 -0.000111 -0.000105 8.229918 0.241330 -0.033260 23 C -0.000176 0.000025 -0.000013 0.241330 4.888449 0.383559 24 H -0.000003 0.000001 -0.000001 -0.033260 0.383559 0.554062 25 H 0.000105 -0.000001 -0.000002 -0.038244 0.356628 -0.032980 26 H 0.000011 0.000037 0.000069 -0.034754 0.369273 -0.033787 27 H 0.015833 -0.002004 -0.000205 -0.048191 -0.011138 -0.000189 25 26 27 1 C -0.008318 -0.007871 0.351348 2 C -0.000431 0.000199 -0.074325 3 C -0.000037 -0.000007 -0.007868 4 C 0.000000 -0.000000 0.000221 5 C -0.000000 0.000000 -0.000045 6 C 0.000000 -0.000000 -0.000052 7 C 0.000081 -0.000038 0.009727 8 H 0.000012 -0.000022 0.000428 9 H -0.000000 0.000000 0.000002 10 O -0.000000 -0.000000 -0.000000 11 C 0.000000 -0.000000 0.000000 12 H 0.000000 -0.000000 0.000000 13 H -0.000000 0.000000 -0.000000 14 H 0.000000 -0.000000 0.000000 15 H 0.000000 -0.000000 0.000001 16 H 0.000003 -0.000000 0.008531 17 O -0.001718 0.012144 -0.061310 18 C 0.000056 -0.000751 -0.004554 19 H 0.000105 0.000011 0.015833 20 H -0.000001 0.000037 -0.002004 21 H -0.000002 0.000069 -0.000205 22 O -0.038244 -0.034754 -0.048191 23 C 0.356628 0.369273 -0.011138 24 H -0.032980 -0.033787 -0.000189 25 H 0.629640 -0.045968 0.015696 26 H -0.045968 0.583407 -0.001382 27 H 0.015696 -0.001382 0.718678 Mulliken charges: 1 1 C 0.301138 2 C 0.139444 3 C -0.196074 4 C -0.199050 5 C 0.377536 6 C -0.175238 7 C -0.160980 8 H 0.149532 9 H 0.138727 10 O -0.505534 11 C -0.214508 12 H 0.150867 13 H 0.152578 14 H 0.169797 15 H 0.129685 16 H 0.126467 17 O -0.474807 18 C -0.205102 19 H 0.127354 20 H 0.145988 21 H 0.159402 22 O -0.470070 23 C -0.200445 24 H 0.157573 25 H 0.125477 26 H 0.159443 27 H 0.090799 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.391938 2 C 0.139444 3 C -0.069607 4 C -0.069365 5 C 0.377536 6 C -0.036512 7 C -0.011448 10 O -0.505534 11 C 0.258735 17 O -0.474807 18 C 0.227642 22 O -0.470070 23 C 0.242047 Electronic spatial extent (au): = 3267.7499 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7300 Y= 1.2130 Z= 2.2008 Tot= 2.6168 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.0930 YY= -76.9495 ZZ= -73.9049 XY= -0.1912 XZ= 1.8545 YZ= 0.5831 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.5561 YY= -5.3004 ZZ= -2.2557 XY= -0.1912 XZ= 1.8545 YZ= 0.5831 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 24.6655 YYY= 7.6700 ZZZ= -4.7266 XYY= -15.5050 XXY= -6.3388 XXZ= 27.5147 XZZ= 0.2725 YZZ= -1.2064 YYZ= -1.9433 XYZ= 0.2944 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2884.1529 YYYY= -490.3158 ZZZZ= -368.5775 XXXY= 49.8549 XXXZ= 64.2008 YYYX= -11.0737 YYYZ= -6.0896 ZZZX= -3.0786 ZZZY= 2.9542 XXYY= -598.0101 XXZZ= -613.3105 YYZZ= -155.9853 XXYZ= -3.4101 YYXZ= 5.0384 ZZXY= -0.9955 N-N= 8.010960936823D+02 E-N=-3.035837467103D+03 KE= 6.095046389120D+02 B after Tr= 0.006896 -0.139286 0.114840 Rot= 0.999536 0.025840 0.006950 -0.014521 Ang= 3.49 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,2,B6,3,A5,4,D4,0 H,7,B7,2,A6,3,D5,0 H,6,B8,7,A7,2,D6,0 O,5,B9,4,A8,3,D7,0 C,10,B10,5,A9,4,D8,0 H,11,B11,10,A10,5,D9,0 H,11,B12,10,A11,5,D10,0 H,11,B13,10,A12,5,D11,0 H,4,B14,5,A13,6,D12,0 H,3,B15,4,A14,5,D13,0 O,1,B16,2,A15,3,D14,0 C,17,B17,1,A16,2,D15,0 H,18,B18,17,A17,1,D16,0 H,18,B19,17,A18,1,D17,0 H,18,B20,17,A19,1,D18,0 O,1,B21,2,A20,3,D19,0 C,22,B22,1,A21,2,D20,0 H,23,B23,22,A22,1,D21,0 H,23,B24,22,A23,1,D22,0 H,23,B25,22,A24,1,D23,0 H,1,B26,2,A25,3,D24,0 Variables: B1=1.51230243 B2=1.39219902 B3=1.39937621 B4=1.39822991 B5=1.40543823 B6=1.40419366 B7=1.08565396 B8=1.0856716 B9=1.36533336 B10=1.41804576 B11=1.09828755 B12=1.09818948 B13=1.09160625 B14=1.08395271 B15=1.0881341 B16=1.42381621 B17=1.41476943 B18=1.10222944 B19=1.09909812 B20=1.09284788 B21=1.396033 B22=1.42207105 B23=1.09256578 B24=1.10145795 B25=1.09497639 B26=1.10942698 A1=121.37653543 A2=121.40131941 A3=119.31412099 A4=119.73003484 A5=118.67492643 A6=119.11440348 A7=121.44014791 A8=124.71656198 A9=118.23458128 A10=111.61396195 A11=111.59846688 A12=105.94033472 A13=121.16574892 A14=118.93915554 A15=112.3810149 A16=113.9595651 A17=111.5954938 A18=112.01565854 A19=106.76486174 A20=108.2916542 A21=114.08917751 A22=106.38317952 A23=111.04875507 A24=111.68212214 A25=110.07219691 D1=179.52920357 D2=0.0483005 D3=0.12519001 D4=-0.26861511 D5=-179.65506719 D6=179.84527768 D7=179.93980104 D8=0.51156834 D9=-61.47002565 D10=60.88982432 D11=179.71909449 D12=-179.83070951 D13=179.79407753 D14=126.38801339 D15=-74.11398646 D16=-58.11077007 D17=63.71449242 D18=-176.95944077 D19=-115.0037732 D20=174.2898159 D21=-175.14710206 D22=-56.65099031 D23=65.16307717 D24=5.61558202 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\FOpt\RB3LYP\6-31G(d)\C10H14O3\ZDANOVSKAIA\23-Aug- 2020\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\4-methoxybenzald ehyde dimethyl acetal C10H14O3\\0,1\C,0.0645015936,0.1413036543,-0.162 7462875\C,0.1358357859,-0.0509782759,1.335585364\C,1.170647774,0.49744 91163,2.0883201421\C,1.2319041402,0.3280395186,3.4760527579\C,0.233287 0777,-0.408474516,4.1205354319\C,-0.8137600714,-0.9693542771,3.3692946 058\C,-0.8576990508,-0.7922125025,1.9952975581\H,-1.6648949009,-1.2278 462284,1.41451995\H,-1.5769205505,-1.538049432,3.8916495872\O,0.184967 7086,-0.6429315678,5.4647193115\C,1.2100984821,-0.0968785442,6.2782220 86\H,2.1977855057,-0.4905625165,6.0030442768\H,1.2314853032,0.99955555 44,6.2199554088\H,0.9744239713,-0.3987779829,7.3004346194\H,2.05144144 4,0.7684810959,4.032221168\H,1.9491542275,1.0745820567,1.5934655353\O, -0.0487499199,-1.0932419625,-0.862977554\C,1.1513505865,-1.8411905474, -0.906615181\H,1.9687985558,-1.2695670573,-1.3755876073\H,1.4770206644 ,-2.1563910365,0.0946861385\H,0.9480723611,-2.7283194745,-1.5115918057 \O,-1.0736863995,0.8953540692,-0.4540265735\C,-1.1937527091,1.25976038 83,-1.8233615217\H,-2.0677909916,1.9115775924,-1.8933000105\H,-0.30486 91598,1.8133953403,-2.1648055148\H,-1.334348339,0.3832575436,-2.464414 4964\H,0.9743888621,0.6637112378,-0.5233342739\\Version=ES64L-G16RevC. 01\State=1-A\HF=-615.1263939\RMSD=9.417e-09\RMSF=1.027e-05\Dipole=1.00 64704,0.1651265,0.1403091\Quadrupole=-1.6538584,-3.5310674,5.1849259,1 .048001,2.184464,0.3823457\PG=C01 [X(C10H14O3)]\\@ The archive entry for this job was punched. WE HAVE LEARNED THAT NOTHING IS SIMPLE AND RATIONAL EXCEPT WHAT WE OURSELVES HAVE INVENTED; THAT GOD THINKS IN TERMS NEITHER OF EUCLID OR RIEMANN; THAT SCIENCE HAS "EXPLAINED" NOTHING; THAT THE MORE WE KNOW THE MORE FANTASTIC THE WORLD BECOMES AND THE PROFOUNDER THE SURROUNDING DARKNESS. -- ALDOUS HUXLEY Job cpu time: 0 days 1 hours 45 minutes 56.2 seconds. Elapsed time: 0 days 0 hours 8 minutes 54.7 seconds. File lengths (MBytes): RWF= 34 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Sun Aug 23 16:23:02 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/513789/Gau-15857.chk" ---------------------------------------------- 4-methoxybenzaldehyde dimethyl acetal C10H14O3 ---------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0645015936,0.1413036543,-0.1627462875 C,0,0.1358357859,-0.0509782759,1.335585364 C,0,1.170647774,0.4974491163,2.0883201421 C,0,1.2319041402,0.3280395186,3.4760527579 C,0,0.2332870777,-0.408474516,4.1205354319 C,0,-0.8137600714,-0.9693542771,3.3692946058 C,0,-0.8576990508,-0.7922125025,1.9952975581 H,0,-1.6648949009,-1.2278462284,1.41451995 H,0,-1.5769205505,-1.538049432,3.8916495872 O,0,0.1849677086,-0.6429315678,5.4647193115 C,0,1.2100984821,-0.0968785442,6.278222086 H,0,2.1977855057,-0.4905625165,6.0030442768 H,0,1.2314853032,0.9995555544,6.2199554088 H,0,0.9744239713,-0.3987779829,7.3004346194 H,0,2.051441444,0.7684810959,4.032221168 H,0,1.9491542275,1.0745820567,1.5934655353 O,0,-0.0487499199,-1.0932419625,-0.862977554 C,0,1.1513505865,-1.8411905474,-0.906615181 H,0,1.9687985558,-1.2695670573,-1.3755876073 H,0,1.4770206644,-2.1563910365,0.0946861385 H,0,0.9480723611,-2.7283194745,-1.5115918057 O,0,-1.0736863995,0.8953540692,-0.4540265735 C,0,-1.1937527091,1.2597603883,-1.8233615217 H,0,-2.0677909916,1.9115775924,-1.8933000105 H,0,-0.3048691598,1.8133953403,-2.1648055148 H,0,-1.334348339,0.3832575436,-2.4644144964 H,0,0.9743888621,0.6637112378,-0.5233342739 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5123 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.4238 calculate D2E/DX2 analytically ! ! R3 R(1,22) 1.396 calculate D2E/DX2 analytically ! ! R4 R(1,27) 1.1094 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3922 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.4042 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3994 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.0881 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3982 calculate D2E/DX2 analytically ! ! R10 R(4,15) 1.084 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4054 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.3653 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3861 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.0857 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.0857 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.418 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.0983 calculate D2E/DX2 analytically ! ! R18 R(11,13) 1.0982 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.0916 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.4148 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.1022 calculate D2E/DX2 analytically ! ! R22 R(18,20) 1.0991 calculate D2E/DX2 analytically ! ! R23 R(18,21) 1.0928 calculate D2E/DX2 analytically ! ! R24 R(22,23) 1.4221 calculate D2E/DX2 analytically ! ! R25 R(23,24) 1.0926 calculate D2E/DX2 analytically ! ! R26 R(23,25) 1.1015 calculate D2E/DX2 analytically ! ! R27 R(23,26) 1.095 calculate D2E/DX2 analytically ! ! A1 A(2,1,17) 112.381 calculate D2E/DX2 analytically ! ! A2 A(2,1,22) 108.2917 calculate D2E/DX2 analytically ! ! A3 A(2,1,27) 110.0722 calculate D2E/DX2 analytically ! ! A4 A(17,1,22) 107.5101 calculate D2E/DX2 analytically ! ! A5 A(17,1,27) 108.2808 calculate D2E/DX2 analytically ! ! A6 A(22,1,27) 110.2738 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.3765 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 119.9482 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 118.6749 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 121.4013 calculate D2E/DX2 analytically ! ! A11 A(2,3,16) 119.659 calculate D2E/DX2 analytically ! ! A12 A(4,3,16) 118.9392 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 119.3141 calculate D2E/DX2 analytically ! ! A14 A(3,4,15) 119.5201 calculate D2E/DX2 analytically ! ! A15 A(5,4,15) 121.1657 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.73 calculate D2E/DX2 analytically ! ! A17 A(4,5,10) 124.7166 calculate D2E/DX2 analytically ! ! A18 A(6,5,10) 115.5532 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 120.1645 calculate D2E/DX2 analytically ! ! A20 A(5,6,9) 118.3954 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 121.4401 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 120.7144 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 119.1144 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 120.1712 calculate D2E/DX2 analytically ! ! A25 A(5,10,11) 118.2346 calculate D2E/DX2 analytically ! ! A26 A(10,11,12) 111.614 calculate D2E/DX2 analytically ! ! A27 A(10,11,13) 111.5985 calculate D2E/DX2 analytically ! ! A28 A(10,11,14) 105.9403 calculate D2E/DX2 analytically ! ! A29 A(12,11,13) 109.0912 calculate D2E/DX2 analytically ! ! A30 A(12,11,14) 109.2472 calculate D2E/DX2 analytically ! ! A31 A(13,11,14) 109.2694 calculate D2E/DX2 analytically ! ! A32 A(1,17,18) 113.9596 calculate D2E/DX2 analytically ! ! A33 A(17,18,19) 111.5955 calculate D2E/DX2 analytically ! ! A34 A(17,18,20) 112.0157 calculate D2E/DX2 analytically ! ! A35 A(17,18,21) 106.7649 calculate D2E/DX2 analytically ! ! A36 A(19,18,20) 108.4571 calculate D2E/DX2 analytically ! ! A37 A(19,18,21) 108.8686 calculate D2E/DX2 analytically ! ! A38 A(20,18,21) 109.0649 calculate D2E/DX2 analytically ! ! A39 A(1,22,23) 114.0892 calculate D2E/DX2 analytically ! ! A40 A(22,23,24) 106.3832 calculate D2E/DX2 analytically ! ! A41 A(22,23,25) 111.0488 calculate D2E/DX2 analytically ! ! A42 A(22,23,26) 111.6821 calculate D2E/DX2 analytically ! ! A43 A(24,23,25) 109.0189 calculate D2E/DX2 analytically ! ! A44 A(24,23,26) 109.7163 calculate D2E/DX2 analytically ! ! A45 A(25,23,26) 108.9344 calculate D2E/DX2 analytically ! ! D1 D(17,1,2,3) 126.388 calculate D2E/DX2 analytically ! ! D2 D(17,1,2,7) -53.8167 calculate D2E/DX2 analytically ! ! D3 D(22,1,2,3) -115.0038 calculate D2E/DX2 analytically ! ! D4 D(22,1,2,7) 64.7915 calculate D2E/DX2 analytically ! ! D5 D(27,1,2,3) 5.6156 calculate D2E/DX2 analytically ! ! D6 D(27,1,2,7) -174.5891 calculate D2E/DX2 analytically ! ! D7 D(2,1,17,18) -74.114 calculate D2E/DX2 analytically ! ! D8 D(22,1,17,18) 166.8193 calculate D2E/DX2 analytically ! ! D9 D(27,1,17,18) 47.6837 calculate D2E/DX2 analytically ! ! D10 D(2,1,22,23) 174.2898 calculate D2E/DX2 analytically ! ! D11 D(17,1,22,23) -64.0554 calculate D2E/DX2 analytically ! ! D12 D(27,1,22,23) 53.7959 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) 179.5292 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,16) -0.2148 calculate D2E/DX2 analytically ! ! D15 D(7,2,3,4) -0.2686 calculate D2E/DX2 analytically ! ! D16 D(7,2,3,16) 179.9874 calculate D2E/DX2 analytically ! ! D17 D(1,2,7,6) -179.4807 calculate D2E/DX2 analytically ! ! D18 D(1,2,7,8) 0.5441 calculate D2E/DX2 analytically ! ! D19 D(3,2,7,6) 0.3201 calculate D2E/DX2 analytically ! ! D20 D(3,2,7,8) -179.6551 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,5) 0.0483 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,15) -179.9951 calculate D2E/DX2 analytically ! ! D23 D(16,3,4,5) 179.7941 calculate D2E/DX2 analytically ! ! D24 D(16,3,4,15) -0.2493 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,6) 0.1252 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,10) 179.9398 calculate D2E/DX2 analytically ! ! D27 D(15,4,5,6) -179.8307 calculate D2E/DX2 analytically ! ! D28 D(15,4,5,10) -0.0161 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,7) -0.0736 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,9) 179.9289 calculate D2E/DX2 analytically ! ! D31 D(10,5,6,7) -179.9047 calculate D2E/DX2 analytically ! ! D32 D(10,5,6,9) 0.0978 calculate D2E/DX2 analytically ! ! D33 D(4,5,10,11) 0.5116 calculate D2E/DX2 analytically ! ! D34 D(6,5,10,11) -179.6669 calculate D2E/DX2 analytically ! ! D35 D(5,6,7,2) -0.1522 calculate D2E/DX2 analytically ! ! D36 D(5,6,7,8) 179.8227 calculate D2E/DX2 analytically ! ! D37 D(9,6,7,2) 179.8453 calculate D2E/DX2 analytically ! ! D38 D(9,6,7,8) -0.1798 calculate D2E/DX2 analytically ! ! D39 D(5,10,11,12) -61.47 calculate D2E/DX2 analytically ! ! D40 D(5,10,11,13) 60.8898 calculate D2E/DX2 analytically ! ! D41 D(5,10,11,14) 179.7191 calculate D2E/DX2 analytically ! ! D42 D(1,17,18,19) -58.1108 calculate D2E/DX2 analytically ! ! D43 D(1,17,18,20) 63.7145 calculate D2E/DX2 analytically ! ! D44 D(1,17,18,21) -176.9594 calculate D2E/DX2 analytically ! ! D45 D(1,22,23,24) -175.1471 calculate D2E/DX2 analytically ! ! D46 D(1,22,23,25) -56.651 calculate D2E/DX2 analytically ! ! D47 D(1,22,23,26) 65.1631 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.064502 0.141304 -0.162746 2 6 0 0.135836 -0.050978 1.335585 3 6 0 1.170648 0.497449 2.088320 4 6 0 1.231904 0.328040 3.476053 5 6 0 0.233287 -0.408475 4.120535 6 6 0 -0.813760 -0.969354 3.369295 7 6 0 -0.857699 -0.792213 1.995298 8 1 0 -1.664895 -1.227846 1.414520 9 1 0 -1.576921 -1.538049 3.891650 10 8 0 0.184968 -0.642932 5.464719 11 6 0 1.210098 -0.096879 6.278222 12 1 0 2.197786 -0.490563 6.003044 13 1 0 1.231485 0.999556 6.219955 14 1 0 0.974424 -0.398778 7.300435 15 1 0 2.051441 0.768481 4.032221 16 1 0 1.949154 1.074582 1.593466 17 8 0 -0.048750 -1.093242 -0.862978 18 6 0 1.151351 -1.841191 -0.906615 19 1 0 1.968799 -1.269567 -1.375588 20 1 0 1.477021 -2.156391 0.094686 21 1 0 0.948072 -2.728319 -1.511592 22 8 0 -1.073686 0.895354 -0.454027 23 6 0 -1.193753 1.259760 -1.823362 24 1 0 -2.067791 1.911578 -1.893300 25 1 0 -0.304869 1.813395 -2.164806 26 1 0 -1.334348 0.383258 -2.464414 27 1 0 0.974389 0.663711 -0.523334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512302 0.000000 3 C 2.533318 1.392199 0.000000 4 C 3.826037 2.434465 1.399376 0.000000 5 C 4.321718 2.809492 2.414382 1.398230 0.000000 6 C 3.805288 2.425102 2.780339 2.424741 1.405438 7 C 2.525680 1.404194 2.405425 2.795361 2.419533 8 H 2.711670 2.152645 3.386880 3.880998 3.405435 9 H 4.685362 3.417364 3.865797 3.397721 2.145968 10 O 5.683125 4.171639 3.697581 2.448194 1.365333 11 C 6.546388 5.058241 4.232028 2.834287 2.388904 12 H 6.554932 5.121527 4.166083 2.826433 2.722101 13 H 6.545023 5.114796 4.162478 2.824878 2.717814 14 H 7.537819 6.033541 5.292246 3.901340 3.265140 15 H 4.683912 3.407771 2.151280 1.083953 2.167651 16 H 2.739928 2.149770 1.088134 2.148466 3.395547 17 O 1.423816 2.440095 3.567546 4.742078 5.038239 18 C 2.380098 3.043615 3.799901 4.890790 5.307331 19 H 2.662309 3.492158 3.969641 5.160792 5.827594 20 H 2.709406 2.787718 3.333363 4.203108 4.561748 21 H 3.291629 3.991779 4.838852 5.856491 6.132981 22 O 1.396033 2.358220 3.414512 4.591636 4.933028 23 C 2.364697 3.669440 4.633871 5.902178 6.336352 24 H 3.267317 4.374162 5.323584 6.498117 6.844254 25 H 2.634495 3.990344 4.690196 6.032183 6.688186 26 H 2.704256 4.097560 5.197638 6.471310 6.815122 27 H 1.109427 2.160911 2.624290 4.021702 4.823312 6 7 8 9 10 6 C 0.000000 7 C 1.386066 0.000000 8 H 2.147648 1.085654 0.000000 9 H 1.085672 2.160950 2.498027 0.000000 10 O 2.344102 3.625786 4.490905 2.525873 0.000000 11 C 3.649531 4.806529 5.761968 3.942103 1.418046 12 H 4.029303 5.048664 6.043049 4.450126 2.089126 13 H 4.023171 5.042108 6.036766 4.443826 2.088862 14 H 4.356262 5.626362 6.503641 4.407620 2.013133 15 H 3.415981 3.879165 4.964760 4.301727 2.743695 16 H 3.868454 3.394822 4.288887 4.953857 4.587899 17 O 4.302641 2.985759 2.795897 5.013944 6.348004 18 C 4.785934 3.682083 3.700689 5.527993 6.554664 19 H 5.508781 4.424909 4.581503 6.355155 7.096797 20 H 4.168908 3.305181 3.532108 4.911806 5.726885 21 H 5.479148 4.394041 4.200137 6.081723 7.321208 22 O 4.261747 2.982234 2.889459 5.005956 6.243564 23 C 5.663658 4.348066 4.110236 6.374630 7.657495 24 H 6.129214 4.888353 4.578207 6.753260 8.108075 25 H 6.215218 4.939764 4.889825 7.037822 8.030139 26 H 6.011051 4.636589 4.213199 6.644533 8.138338 27 H 4.584424 3.437989 3.781413 5.554189 6.179586 11 12 13 14 15 11 C 0.000000 12 H 1.098288 0.000000 13 H 1.098189 1.789200 0.000000 14 H 1.091606 1.785570 1.785736 0.000000 15 H 2.549750 2.343235 2.347745 3.633687 0.000000 16 H 4.885230 4.685710 4.682423 5.974143 2.460018 17 O 7.319438 7.249303 7.495782 8.256541 5.642676 18 C 7.393779 7.117768 7.672305 8.334718 5.657973 19 H 7.780207 7.423173 7.961459 8.776128 5.779694 20 H 6.522956 6.180872 6.894868 7.434018 4.938524 21 H 8.226441 7.939716 8.588026 9.114783 6.646721 22 O 7.177978 7.370011 7.061636 8.124112 5.468907 23 C 8.558892 8.707399 8.405024 9.523413 6.712711 24 H 9.030627 9.290730 8.805789 9.955781 7.306610 25 H 8.788003 8.847896 8.563115 9.804135 6.711720 26 H 9.118028 9.216148 9.076431 10.064506 7.336092 27 H 6.848009 6.739634 6.756541 7.895584 4.682318 16 17 18 19 20 16 H 0.000000 17 O 3.837342 0.000000 18 C 3.922834 1.414769 0.000000 19 H 3.782948 2.089105 1.102229 0.000000 20 H 3.592831 2.091741 1.099098 1.786059 0.000000 21 H 5.010549 2.021839 1.092848 1.785592 1.785222 22 O 3.655395 2.274258 3.555883 3.846150 4.015014 23 C 4.646166 2.787470 3.994475 4.074277 4.741522 24 H 5.384603 3.763912 5.041794 5.165439 5.750317 25 H 4.444217 3.195136 4.130329 3.911149 4.903023 26 H 5.265521 2.529311 3.681522 3.850734 4.571937 27 H 2.366395 2.061324 2.540227 2.335113 2.930455 21 22 23 24 25 21 H 0.000000 22 O 4.282168 0.000000 23 C 4.537554 1.422071 0.000000 24 H 5.547051 2.022983 1.092566 0.000000 25 H 4.756440 2.088216 1.101458 1.786407 0.000000 26 H 3.974824 2.090896 1.094976 1.788819 1.787425 27 H 3.533160 2.062298 2.597342 3.562139 2.377541 26 27 26 H 0.000000 27 H 3.029309 0.000000 Stoichiometry C10H14O3 Framework group C1[X(C10H14O3)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.924490 -0.054499 0.340752 2 6 0 -0.425812 -0.064946 0.138478 3 6 0 0.451509 0.050536 1.213275 4 6 0 1.838394 0.031169 1.027721 5 6 0 2.354314 -0.106068 -0.264578 6 6 0 1.477163 -0.219713 -1.356800 7 6 0 0.106153 -0.197451 -1.154277 8 1 0 -0.571514 -0.282340 -1.998200 9 1 0 1.901151 -0.324127 -2.350789 10 8 0 3.684310 -0.137178 -0.571624 11 6 0 4.620194 -0.034106 0.488731 12 1 0 4.521513 0.919750 1.024132 13 1 0 4.513089 -0.860347 1.204185 14 1 0 5.606608 -0.085551 0.024033 15 1 0 2.493470 0.123332 1.886403 16 1 0 0.056635 0.154210 2.221919 17 8 0 -2.573370 0.924443 -0.464158 18 6 0 -2.393423 2.252361 -0.010479 19 1 0 -2.756431 2.380921 1.022288 20 1 0 -1.339584 2.562005 -0.049981 21 1 0 -2.979119 2.894064 -0.673422 22 8 0 -2.425527 -1.303317 -0.031168 23 6 0 -3.812835 -1.473609 0.230871 24 1 0 -4.049421 -2.509699 -0.022594 25 1 0 -4.038028 -1.304165 1.295665 26 1 0 -4.424877 -0.796367 -0.373878 27 1 0 -2.163792 0.154696 1.403673 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8743505 0.3697789 0.3562826 Standard basis: 6-31G(d) (6D, 7F) There are 223 symmetry adapted cartesian basis functions of A symmetry. There are 223 symmetry adapted basis functions of A symmetry. 223 basis functions, 420 primitive gaussians, 223 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 801.0960936823 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 223 RedAO= T EigKep= 4.26D-04 NBF= 223 NBsUse= 223 1.00D-06 EigRej= -1.00D+00 NBFU= 223 Initial guess from the checkpoint file: "/scratch/webmo-13362/513789/Gau-15857.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -615.126393916 A.U. after 1 cycles NFock= 1 Conv=0.39D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 223 NBasis= 223 NAE= 49 NBE= 49 NFC= 0 NFV= 0 NROrb= 223 NOA= 49 NOB= 49 NVA= 174 NVB= 174 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 28 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.02D-14 1.19D-09 XBig12= 1.49D+02 8.06D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.02D-14 1.19D-09 XBig12= 3.49D+01 1.18D+00. 81 vectors produced by pass 2 Test12= 1.02D-14 1.19D-09 XBig12= 3.39D-01 6.76D-02. 81 vectors produced by pass 3 Test12= 1.02D-14 1.19D-09 XBig12= 1.06D-03 3.88D-03. 81 vectors produced by pass 4 Test12= 1.02D-14 1.19D-09 XBig12= 1.25D-06 8.97D-05. 51 vectors produced by pass 5 Test12= 1.02D-14 1.19D-09 XBig12= 9.40D-10 3.31D-06. 6 vectors produced by pass 6 Test12= 1.02D-14 1.19D-09 XBig12= 6.26D-13 7.98D-08. 1 vectors produced by pass 7 Test12= 1.02D-14 1.19D-09 XBig12= 5.24D-16 2.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.89D-15 Solved reduced A of dimension 463 with 84 vectors. Isotropic polarizability for W= 0.000000 115.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17700 -19.14746 -19.14569 -10.27988 -10.24562 Alpha occ. eigenvalues -- -10.24100 -10.22477 -10.22007 -10.19056 -10.18585 Alpha occ. eigenvalues -- -10.18470 -10.18170 -10.18100 -1.06282 -1.06198 Alpha occ. eigenvalues -- -1.00054 -0.84874 -0.76782 -0.74527 -0.72217 Alpha occ. eigenvalues -- -0.69014 -0.67522 -0.61860 -0.60861 -0.57181 Alpha occ. eigenvalues -- -0.53231 -0.50558 -0.49875 -0.49459 -0.46879 Alpha occ. eigenvalues -- -0.46767 -0.44531 -0.43716 -0.42968 -0.41914 Alpha occ. eigenvalues -- -0.41582 -0.40955 -0.40641 -0.37359 -0.36187 Alpha occ. eigenvalues -- -0.35689 -0.32577 -0.32272 -0.31790 -0.31343 Alpha occ. eigenvalues -- -0.26585 -0.25712 -0.24651 -0.21595 Alpha virt. eigenvalues -- 0.00299 0.00914 0.09223 0.10121 0.11019 Alpha virt. eigenvalues -- 0.12551 0.13516 0.13974 0.14639 0.14812 Alpha virt. eigenvalues -- 0.15592 0.16341 0.16665 0.16944 0.17466 Alpha virt. eigenvalues -- 0.17868 0.18473 0.19261 0.19743 0.22248 Alpha virt. eigenvalues -- 0.25360 0.25878 0.26791 0.28149 0.32607 Alpha virt. eigenvalues -- 0.35349 0.36887 0.37187 0.47729 0.50178 Alpha virt. eigenvalues -- 0.51439 0.51917 0.52263 0.53775 0.54097 Alpha virt. eigenvalues -- 0.54221 0.55575 0.56047 0.56976 0.58154 Alpha virt. eigenvalues -- 0.59079 0.59464 0.60962 0.61203 0.61951 Alpha virt. eigenvalues -- 0.62897 0.66193 0.67518 0.68438 0.70323 Alpha virt. eigenvalues -- 0.72069 0.74380 0.77248 0.79445 0.80714 Alpha virt. eigenvalues -- 0.81846 0.83358 0.84595 0.84658 0.85603 Alpha virt. eigenvalues -- 0.86286 0.86561 0.86952 0.87882 0.89432 Alpha virt. eigenvalues -- 0.90848 0.92873 0.93569 0.94387 0.95488 Alpha virt. eigenvalues -- 0.97982 0.98313 1.00603 1.01355 1.03420 Alpha virt. eigenvalues -- 1.03767 1.06002 1.07611 1.08655 1.14549 Alpha virt. eigenvalues -- 1.16398 1.17704 1.19181 1.20433 1.23597 Alpha virt. eigenvalues -- 1.25850 1.28955 1.32246 1.34511 1.36585 Alpha virt. eigenvalues -- 1.37848 1.38521 1.39497 1.45213 1.45634 Alpha virt. eigenvalues -- 1.46930 1.51645 1.52021 1.52706 1.52923 Alpha virt. eigenvalues -- 1.57659 1.63846 1.65576 1.68029 1.70867 Alpha virt. eigenvalues -- 1.73988 1.79430 1.80563 1.84299 1.85342 Alpha virt. eigenvalues -- 1.88581 1.90697 1.92179 1.94842 1.96103 Alpha virt. eigenvalues -- 1.98279 2.01317 2.02962 2.05918 2.06233 Alpha virt. eigenvalues -- 2.07538 2.08353 2.09564 2.10109 2.11067 Alpha virt. eigenvalues -- 2.12517 2.14141 2.15674 2.15744 2.16456 Alpha virt. eigenvalues -- 2.20545 2.23311 2.25403 2.27340 2.31698 Alpha virt. eigenvalues -- 2.32597 2.33470 2.35843 2.36731 2.40686 Alpha virt. eigenvalues -- 2.41794 2.49720 2.52927 2.54517 2.57391 Alpha virt. eigenvalues -- 2.60022 2.65667 2.66634 2.67553 2.70754 Alpha virt. eigenvalues -- 2.76987 2.80166 2.82224 2.85188 2.87158 Alpha virt. eigenvalues -- 2.97056 2.99271 3.01892 3.04295 3.19126 Alpha virt. eigenvalues -- 3.43283 3.92147 4.01476 4.05255 4.11649 Alpha virt. eigenvalues -- 4.14433 4.23425 4.24862 4.27914 4.31145 Alpha virt. eigenvalues -- 4.37659 4.45517 4.54975 4.77657 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.731056 0.345574 -0.038996 0.006085 0.000231 0.005381 2 C 0.345574 4.795133 0.543534 -0.022374 -0.032432 -0.030053 3 C -0.038996 0.543534 5.004250 0.465287 -0.001460 -0.041622 4 C 0.006085 -0.022374 0.465287 5.121738 0.476323 -0.065076 5 C 0.000231 -0.032432 -0.001460 0.476323 4.508691 0.531958 6 C 0.005381 -0.030053 -0.041622 -0.065076 0.531958 5.006739 7 C -0.038616 0.495962 -0.051908 -0.042083 -0.016431 0.509147 8 H -0.007761 -0.044019 0.006360 0.000286 0.004140 -0.042286 9 H -0.000132 0.003974 0.000228 0.007415 -0.037638 0.345493 10 O 0.000000 0.000153 0.004006 -0.061881 0.280933 -0.053937 11 C -0.000000 -0.000007 0.000327 -0.006784 -0.043194 0.004241 12 H 0.000000 -0.000001 -0.000178 0.004844 -0.004494 0.000027 13 H 0.000000 -0.000003 -0.000160 0.004888 -0.004439 0.000037 14 H -0.000000 -0.000000 0.000002 0.000229 0.003230 -0.000112 15 H -0.000137 0.003364 -0.037019 0.352319 -0.045854 0.004496 16 H -0.009867 -0.040172 0.348671 -0.042164 0.002946 0.000552 17 O 0.192310 -0.044878 0.001422 -0.000085 -0.000004 0.000349 18 C -0.031261 -0.004882 -0.000521 -0.000002 0.000009 -0.000047 19 H -0.009419 -0.002130 -0.000070 0.000002 -0.000001 0.000006 20 H -0.005252 0.011278 0.000949 -0.000036 -0.000012 -0.000194 21 H 0.004514 0.000043 0.000025 -0.000000 -0.000000 -0.000003 22 O 0.247370 -0.049811 0.000914 -0.000106 0.000008 0.000192 23 C -0.032375 0.006984 -0.000060 0.000004 -0.000000 0.000005 24 H 0.004998 -0.000123 0.000003 -0.000000 0.000000 -0.000000 25 H -0.008318 -0.000431 -0.000037 0.000000 -0.000000 0.000000 26 H -0.007871 0.000199 -0.000007 -0.000000 0.000000 -0.000000 27 H 0.351348 -0.074325 -0.007868 0.000221 -0.000045 -0.000052 7 8 9 10 11 12 1 C -0.038616 -0.007761 -0.000132 0.000000 -0.000000 0.000000 2 C 0.495962 -0.044019 0.003974 0.000153 -0.000007 -0.000001 3 C -0.051908 0.006360 0.000228 0.004006 0.000327 -0.000178 4 C -0.042083 0.000286 0.007415 -0.061881 -0.006784 0.004844 5 C -0.016431 0.004140 -0.037638 0.280933 -0.043194 -0.004494 6 C 0.509147 -0.042286 0.345493 -0.053937 0.004241 0.000027 7 C 4.965636 0.357335 -0.040548 0.003020 -0.000125 -0.000001 8 H 0.357335 0.573739 -0.005794 -0.000055 0.000003 -0.000000 9 H -0.040548 -0.005794 0.588565 0.000045 -0.000218 0.000030 10 O 0.003020 -0.000055 0.000045 8.196728 0.249024 -0.035579 11 C -0.000125 0.000003 -0.000218 0.249024 4.893599 0.362283 12 H -0.000001 -0.000000 0.000030 -0.035579 0.362283 0.602123 13 H 0.000001 -0.000000 0.000029 -0.035400 0.362780 -0.049765 14 H 0.000003 -0.000000 -0.000029 -0.033618 0.386414 -0.032037 15 H 0.000685 0.000016 -0.000162 -0.007854 0.006173 0.001878 16 H 0.006370 -0.000182 0.000017 -0.000050 -0.000007 0.000003 17 O -0.000301 0.005266 0.000002 -0.000000 -0.000000 0.000000 18 C -0.000641 0.000100 0.000001 -0.000000 -0.000000 0.000000 19 H 0.000342 0.000037 0.000000 -0.000000 0.000000 -0.000000 20 H 0.001694 -0.000189 -0.000004 0.000000 0.000000 -0.000000 21 H -0.000039 -0.000009 0.000000 0.000000 0.000000 -0.000000 22 O 0.001821 0.003216 -0.000001 -0.000000 -0.000000 -0.000000 23 C -0.000094 -0.000156 -0.000000 0.000000 0.000000 0.000000 24 H -0.000021 0.000004 0.000000 -0.000000 -0.000000 -0.000000 25 H 0.000081 0.000012 -0.000000 -0.000000 0.000000 0.000000 26 H -0.000038 -0.000022 0.000000 -0.000000 -0.000000 -0.000000 27 H 0.009727 0.000428 0.000002 -0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 -0.000000 -0.000137 -0.009867 0.192310 -0.031261 2 C -0.000003 -0.000000 0.003364 -0.040172 -0.044878 -0.004882 3 C -0.000160 0.000002 -0.037019 0.348671 0.001422 -0.000521 4 C 0.004888 0.000229 0.352319 -0.042164 -0.000085 -0.000002 5 C -0.004439 0.003230 -0.045854 0.002946 -0.000004 0.000009 6 C 0.000037 -0.000112 0.004496 0.000552 0.000349 -0.000047 7 C 0.000001 0.000003 0.000685 0.006370 -0.000301 -0.000641 8 H -0.000000 -0.000000 0.000016 -0.000182 0.005266 0.000100 9 H 0.000029 -0.000029 -0.000162 0.000017 0.000002 0.000001 10 O -0.035400 -0.033618 -0.007854 -0.000050 -0.000000 -0.000000 11 C 0.362780 0.386414 0.006173 -0.000007 -0.000000 -0.000000 12 H -0.049765 -0.032037 0.001878 0.000003 0.000000 0.000000 13 H 0.599450 -0.031751 0.001752 0.000002 -0.000000 -0.000000 14 H -0.031751 0.537977 -0.000105 -0.000000 0.000000 0.000000 15 H 0.001752 -0.000105 0.596097 -0.005332 0.000001 0.000000 16 H 0.000002 -0.000000 -0.005332 0.604054 0.000059 0.000004 17 O -0.000000 0.000000 0.000001 0.000059 8.289908 0.248801 18 C -0.000000 0.000000 0.000000 0.000004 0.248801 4.890034 19 H 0.000000 0.000000 0.000000 0.000116 -0.038813 0.358037 20 H 0.000000 -0.000000 -0.000005 -0.000101 -0.039543 0.361748 21 H 0.000000 0.000000 0.000000 0.000001 -0.033173 0.385180 22 O 0.000000 0.000000 0.000000 0.000115 -0.053922 0.003679 23 C -0.000000 -0.000000 -0.000000 -0.000036 -0.001871 0.000108 24 H 0.000000 0.000000 0.000000 0.000001 0.000162 0.000003 25 H -0.000000 0.000000 0.000000 0.000003 -0.001718 0.000056 26 H 0.000000 -0.000000 -0.000000 -0.000000 0.012144 -0.000751 27 H -0.000000 0.000000 0.000001 0.008531 -0.061310 -0.004554 19 20 21 22 23 24 1 C -0.009419 -0.005252 0.004514 0.247370 -0.032375 0.004998 2 C -0.002130 0.011278 0.000043 -0.049811 0.006984 -0.000123 3 C -0.000070 0.000949 0.000025 0.000914 -0.000060 0.000003 4 C 0.000002 -0.000036 -0.000000 -0.000106 0.000004 -0.000000 5 C -0.000001 -0.000012 -0.000000 0.000008 -0.000000 0.000000 6 C 0.000006 -0.000194 -0.000003 0.000192 0.000005 -0.000000 7 C 0.000342 0.001694 -0.000039 0.001821 -0.000094 -0.000021 8 H 0.000037 -0.000189 -0.000009 0.003216 -0.000156 0.000004 9 H 0.000000 -0.000004 0.000000 -0.000001 -0.000000 0.000000 10 O -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 12 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 13 H 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 14 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 15 H 0.000000 -0.000005 0.000000 0.000000 -0.000000 0.000000 16 H 0.000116 -0.000101 0.000001 0.000115 -0.000036 0.000001 17 O -0.038813 -0.039543 -0.033173 -0.053922 -0.001871 0.000162 18 C 0.358037 0.361748 0.385180 0.003679 0.000108 0.000003 19 H 0.631580 -0.050062 -0.032757 0.000009 -0.000176 -0.000003 20 H -0.050062 0.609412 -0.033620 -0.000111 0.000025 0.000001 21 H -0.032757 -0.033620 0.550692 -0.000105 -0.000013 -0.000001 22 O 0.000009 -0.000111 -0.000105 8.229918 0.241330 -0.033260 23 C -0.000176 0.000025 -0.000013 0.241330 4.888449 0.383559 24 H -0.000003 0.000001 -0.000001 -0.033260 0.383559 0.554062 25 H 0.000105 -0.000001 -0.000002 -0.038244 0.356628 -0.032980 26 H 0.000011 0.000037 0.000069 -0.034754 0.369273 -0.033787 27 H 0.015833 -0.002004 -0.000205 -0.048191 -0.011138 -0.000189 25 26 27 1 C -0.008318 -0.007871 0.351348 2 C -0.000431 0.000199 -0.074325 3 C -0.000037 -0.000007 -0.007868 4 C 0.000000 -0.000000 0.000221 5 C -0.000000 0.000000 -0.000045 6 C 0.000000 -0.000000 -0.000052 7 C 0.000081 -0.000038 0.009727 8 H 0.000012 -0.000022 0.000428 9 H -0.000000 0.000000 0.000002 10 O -0.000000 -0.000000 -0.000000 11 C 0.000000 -0.000000 0.000000 12 H 0.000000 -0.000000 0.000000 13 H -0.000000 0.000000 -0.000000 14 H 0.000000 -0.000000 0.000000 15 H 0.000000 -0.000000 0.000001 16 H 0.000003 -0.000000 0.008531 17 O -0.001718 0.012144 -0.061310 18 C 0.000056 -0.000751 -0.004554 19 H 0.000105 0.000011 0.015833 20 H -0.000001 0.000037 -0.002004 21 H -0.000002 0.000069 -0.000205 22 O -0.038244 -0.034754 -0.048191 23 C 0.356628 0.369273 -0.011138 24 H -0.032980 -0.033787 -0.000189 25 H 0.629640 -0.045968 0.015696 26 H -0.045968 0.583407 -0.001382 27 H 0.015696 -0.001382 0.718678 Mulliken charges: 1 1 C 0.301138 2 C 0.139443 3 C -0.196074 4 C -0.199050 5 C 0.377536 6 C -0.175239 7 C -0.160978 8 H 0.149532 9 H 0.138727 10 O -0.505534 11 C -0.214508 12 H 0.150867 13 H 0.152578 14 H 0.169797 15 H 0.129685 16 H 0.126467 17 O -0.474807 18 C -0.205102 19 H 0.127354 20 H 0.145988 21 H 0.159402 22 O -0.470070 23 C -0.200445 24 H 0.157573 25 H 0.125477 26 H 0.159443 27 H 0.090799 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.391938 2 C 0.139443 3 C -0.069607 4 C -0.069365 5 C 0.377536 6 C -0.036512 7 C -0.011446 10 O -0.505534 11 C 0.258735 17 O -0.474807 18 C 0.227642 22 O -0.470070 23 C 0.242047 APT charges: 1 1 C 1.191253 2 C -0.233860 3 C 0.073278 4 C -0.185812 5 C 0.651027 6 C -0.146028 7 C 0.069787 8 H 0.049265 9 H 0.034505 10 O -0.923239 11 C 0.562220 12 H -0.048143 13 H -0.046711 14 H -0.015561 15 H 0.031525 16 H 0.016009 17 O -0.852833 18 C 0.508810 19 H -0.066532 20 H -0.046282 21 H -0.027911 22 O -0.869505 23 C 0.546493 24 H -0.034278 25 H -0.069852 26 H -0.041154 27 H -0.126470 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.064783 2 C -0.233860 3 C 0.089287 4 C -0.154287 5 C 0.651027 6 C -0.111523 7 C 0.119052 10 O -0.923239 11 C 0.451806 17 O -0.852833 18 C 0.368085 22 O -0.869505 23 C 0.401208 Electronic spatial extent (au): = 3267.7499 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7299 Y= 1.2130 Z= 2.2008 Tot= 2.6168 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.0930 YY= -76.9495 ZZ= -73.9048 XY= -0.1912 XZ= 1.8545 YZ= 0.5831 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.5561 YY= -5.3004 ZZ= -2.2557 XY= -0.1912 XZ= 1.8545 YZ= 0.5831 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 24.6655 YYY= 7.6700 ZZZ= -4.7266 XYY= -15.5050 XXY= -6.3388 XXZ= 27.5147 XZZ= 0.2726 YZZ= -1.2064 YYZ= -1.9433 XYZ= 0.2944 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2884.1527 YYYY= -490.3158 ZZZZ= -368.5775 XXXY= 49.8550 XXXZ= 64.2010 YYYX= -11.0737 YYYZ= -6.0896 ZZZX= -3.0786 ZZZY= 2.9542 XXYY= -598.0101 XXZZ= -613.3105 YYZZ= -155.9853 XXYZ= -3.4101 YYXZ= 5.0384 ZZXY= -0.9955 N-N= 8.010960936823D+02 E-N=-3.035837470038D+03 KE= 6.095046403200D+02 Exact polarizability: 162.321 1.088 77.929 0.670 3.559 106.726 Approx polarizability: 212.503 0.544 105.773 -0.918 9.262 181.679 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.1823 -0.0011 -0.0009 0.0002 1.7629 3.8717 Low frequencies --- 25.1608 58.9373 91.8931 Diagonal vibrational polarizability: 32.6581390 35.1388796 14.4096558 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 25.1435 58.9368 91.8926 Red. masses -- 3.5350 3.5963 2.9346 Frc consts -- 0.0013 0.0074 0.0146 IR Inten -- 0.0704 1.2126 3.0589 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.00 -0.01 -0.04 0.01 -0.02 -0.04 0.05 2 6 0.00 0.06 -0.01 -0.01 -0.11 0.02 -0.02 -0.01 0.05 3 6 0.00 -0.10 0.01 -0.01 -0.20 0.02 -0.01 0.07 0.03 4 6 -0.00 -0.12 0.02 -0.01 -0.15 0.02 -0.01 0.12 0.00 5 6 0.00 0.03 0.00 -0.01 -0.01 0.01 -0.03 0.10 -0.00 6 6 0.01 0.20 -0.02 -0.01 0.04 0.00 -0.04 0.03 0.02 7 6 0.00 0.21 -0.02 -0.01 -0.01 0.01 -0.04 -0.02 0.04 8 1 0.01 0.34 -0.03 -0.01 0.06 -0.00 -0.05 -0.08 0.06 9 1 0.01 0.31 -0.03 -0.01 0.13 -0.01 -0.06 0.01 0.01 10 8 0.00 0.03 0.01 -0.01 0.10 -0.01 -0.03 0.12 -0.03 11 6 0.00 -0.17 0.03 -0.01 0.21 -0.02 -0.01 -0.17 -0.02 12 1 0.04 -0.24 0.16 -0.15 0.19 0.00 0.15 -0.22 0.11 13 1 -0.04 -0.26 -0.09 0.13 0.18 -0.04 -0.15 -0.25 -0.13 14 1 0.00 -0.15 0.03 -0.01 0.37 -0.04 -0.02 -0.27 -0.03 15 1 -0.00 -0.25 0.03 -0.01 -0.21 0.03 0.01 0.18 -0.01 16 1 -0.00 -0.21 0.02 -0.01 -0.28 0.03 0.01 0.10 0.03 17 8 -0.03 -0.05 -0.08 0.06 -0.01 -0.01 -0.03 -0.04 0.07 18 6 -0.08 -0.01 -0.18 0.22 -0.00 -0.10 0.21 -0.02 -0.08 19 1 -0.08 0.06 -0.18 0.30 0.09 -0.09 0.44 0.11 -0.01 20 1 -0.09 0.02 -0.20 0.25 -0.11 -0.18 0.24 -0.14 -0.33 21 1 -0.10 -0.08 -0.22 0.24 0.02 -0.10 0.14 -0.01 -0.01 22 8 0.04 -0.01 0.10 -0.09 -0.01 0.04 0.01 -0.04 0.01 23 6 0.05 -0.04 0.14 -0.11 0.10 0.04 -0.02 -0.05 -0.11 24 1 0.08 -0.07 0.22 -0.18 0.10 0.08 0.03 -0.07 -0.07 25 1 0.07 0.03 0.13 -0.10 0.16 0.03 -0.12 0.01 -0.14 26 1 0.01 -0.11 0.10 -0.05 0.11 0.00 0.03 -0.09 -0.20 27 1 -0.00 0.10 -0.02 -0.00 0.00 0.01 -0.03 -0.07 0.06 4 5 6 A A A Frequencies -- 97.2828 111.8565 146.1367 Red. masses -- 2.2782 3.3553 1.4723 Frc consts -- 0.0127 0.0247 0.0185 IR Inten -- 3.8236 1.2229 0.7231 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.06 0.02 -0.04 -0.03 0.01 -0.01 -0.02 2 6 -0.01 -0.01 -0.07 0.02 -0.10 -0.04 0.00 0.00 -0.07 3 6 -0.04 0.02 -0.06 0.01 -0.03 -0.04 -0.01 0.01 -0.06 4 6 -0.04 0.03 -0.02 0.01 0.06 -0.02 -0.01 0.00 -0.03 5 6 -0.00 0.02 -0.01 0.03 0.08 -0.02 0.02 -0.00 -0.02 6 6 0.02 -0.00 -0.03 0.05 -0.02 -0.02 0.04 0.01 -0.04 7 6 0.02 -0.02 -0.06 0.04 -0.11 -0.03 0.03 0.01 -0.06 8 1 0.04 -0.03 -0.08 0.06 -0.17 -0.04 0.05 0.01 -0.08 9 1 0.05 -0.01 -0.01 0.06 -0.01 -0.01 0.05 0.01 -0.03 10 8 0.01 0.02 0.04 0.04 0.21 -0.00 0.03 -0.03 0.03 11 6 -0.03 -0.02 0.08 0.02 -0.12 0.05 -0.02 0.01 0.07 12 1 -0.03 -0.02 0.09 0.12 -0.22 0.25 -0.05 0.03 0.03 13 1 -0.09 -0.03 0.06 -0.12 -0.26 -0.13 -0.05 0.04 0.10 14 1 -0.02 -0.04 0.12 0.03 -0.15 0.07 0.00 0.00 0.12 15 1 -0.06 0.05 -0.01 -0.00 0.13 -0.02 -0.03 0.00 -0.02 16 1 -0.06 0.02 -0.07 -0.00 -0.02 -0.04 -0.03 0.01 -0.07 17 8 -0.03 0.04 0.02 0.08 -0.03 -0.07 -0.06 -0.01 0.06 18 6 0.11 0.02 0.02 -0.10 -0.05 0.08 0.01 -0.01 0.04 19 1 0.25 0.02 0.07 -0.36 -0.15 -0.00 0.30 -0.06 0.15 20 1 0.12 -0.04 -0.10 -0.10 0.01 0.36 -0.01 0.03 -0.24 21 1 0.06 0.07 0.11 0.04 -0.03 -0.02 -0.21 -0.02 0.24 22 8 -0.04 0.01 -0.11 -0.09 -0.02 0.03 -0.01 -0.01 0.03 23 6 0.03 -0.08 0.20 -0.10 0.15 0.08 -0.01 0.03 0.02 24 1 -0.02 -0.01 -0.05 -0.22 0.15 0.16 0.05 -0.09 0.45 25 1 0.32 -0.41 0.31 -0.06 0.26 0.07 -0.09 0.48 -0.07 26 1 -0.13 0.09 0.56 -0.04 0.17 0.04 -0.01 -0.26 -0.31 27 1 0.02 -0.07 -0.04 0.04 0.02 -0.04 0.07 -0.02 0.00 7 8 9 A A A Frequencies -- 177.7249 191.3116 219.3417 Red. masses -- 1.2424 2.5359 2.5197 Frc consts -- 0.0231 0.0547 0.0714 IR Inten -- 1.0420 3.9940 1.7322 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 -0.01 -0.01 0.08 -0.02 0.03 0.04 0.06 2 6 -0.01 0.01 -0.00 -0.01 0.02 0.02 0.01 0.04 -0.05 3 6 -0.02 0.01 -0.00 -0.01 -0.05 0.03 0.02 0.00 -0.06 4 6 -0.02 0.02 -0.00 -0.01 -0.10 0.03 0.01 -0.05 -0.08 5 6 -0.02 0.01 -0.00 -0.02 -0.05 0.02 -0.01 -0.03 -0.08 6 6 -0.02 0.02 -0.01 -0.02 -0.14 0.03 -0.01 -0.06 -0.08 7 6 -0.02 0.02 -0.01 -0.01 -0.10 0.03 -0.01 -0.02 -0.06 8 1 -0.02 0.03 -0.00 -0.02 -0.14 0.04 -0.03 -0.03 -0.04 9 1 -0.02 0.02 -0.01 -0.02 -0.18 0.04 -0.03 -0.08 -0.09 10 8 -0.02 -0.02 0.00 -0.02 0.16 -0.02 0.01 0.04 -0.00 11 6 -0.03 0.00 0.00 0.00 -0.02 -0.03 -0.14 0.01 0.14 12 1 -0.02 0.03 -0.04 -0.12 -0.20 0.27 -0.36 -0.09 0.28 13 1 -0.05 0.03 0.04 0.15 -0.25 -0.28 -0.12 -0.12 -0.01 14 1 -0.03 -0.03 0.02 -0.01 0.28 -0.08 -0.07 0.24 0.27 15 1 -0.02 0.02 -0.01 -0.00 -0.12 0.03 0.01 -0.08 -0.08 16 1 -0.02 0.01 -0.00 -0.01 -0.04 0.03 0.04 0.01 -0.06 17 8 0.03 0.02 -0.02 -0.01 0.08 -0.01 -0.04 -0.00 0.08 18 6 0.07 -0.00 0.04 -0.04 0.09 -0.01 0.01 0.02 -0.01 19 1 -0.33 0.07 -0.11 0.07 0.05 0.03 -0.18 0.16 -0.09 20 1 0.14 -0.19 0.46 -0.07 0.16 -0.13 0.06 -0.10 0.17 21 1 0.46 0.09 -0.21 -0.16 0.06 0.06 0.22 0.02 -0.19 22 8 0.01 -0.00 -0.02 0.04 0.07 -0.06 0.08 -0.00 0.13 23 6 0.03 -0.06 0.03 0.08 -0.09 0.01 0.04 0.01 -0.06 24 1 0.12 -0.15 0.33 0.24 -0.19 0.28 0.02 0.08 -0.34 25 1 0.01 0.23 -0.02 0.08 0.14 -0.03 -0.08 -0.23 -0.05 26 1 -0.04 -0.29 -0.16 -0.04 -0.33 -0.14 0.15 0.18 0.02 27 1 -0.03 -0.01 -0.02 -0.04 0.05 -0.02 0.11 0.06 0.07 10 11 12 A A A Frequencies -- 247.6835 261.1269 304.2319 Red. masses -- 2.4522 1.4749 3.4107 Frc consts -- 0.0886 0.0593 0.1860 IR Inten -- 8.7413 0.8783 1.3682 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 -0.01 0.01 -0.02 -0.02 -0.03 0.08 -0.05 2 6 0.02 -0.03 0.05 0.00 0.02 0.01 -0.04 0.05 -0.11 3 6 0.01 -0.04 0.04 -0.01 0.07 0.01 -0.10 0.00 -0.07 4 6 -0.00 -0.00 -0.02 -0.01 0.05 0.01 -0.09 -0.04 0.04 5 6 -0.06 0.01 -0.04 -0.02 -0.00 0.01 -0.02 -0.02 0.07 6 6 -0.07 0.01 -0.03 -0.02 0.03 0.00 0.03 -0.04 0.02 7 6 -0.05 -0.01 0.02 -0.01 0.03 0.01 0.02 0.01 -0.09 8 1 -0.10 0.01 0.06 -0.02 0.04 0.01 0.08 0.02 -0.14 9 1 -0.09 0.02 -0.04 -0.02 0.04 0.00 0.11 -0.06 0.06 10 8 -0.06 0.01 -0.03 -0.03 -0.07 0.00 -0.03 0.05 0.04 11 6 -0.16 0.01 0.05 -0.03 -0.01 -0.01 0.11 -0.00 -0.07 12 1 0.00 0.15 -0.16 -0.39 -0.22 0.29 0.29 0.04 -0.11 13 1 -0.44 0.19 0.22 0.34 -0.28 -0.26 0.11 0.05 -0.02 14 1 -0.11 -0.33 0.19 -0.03 0.55 -0.07 0.04 -0.15 -0.20 15 1 0.03 0.03 -0.05 -0.00 0.02 0.00 -0.13 -0.04 0.08 16 1 0.03 -0.05 0.05 -0.01 0.09 0.01 -0.18 0.01 -0.10 17 8 0.18 0.02 -0.11 0.07 -0.02 -0.07 -0.00 0.05 -0.12 18 6 0.01 -0.01 0.04 0.03 -0.06 0.04 0.08 -0.03 0.11 19 1 0.21 -0.24 0.14 0.11 -0.18 0.08 0.16 -0.23 0.16 20 1 -0.06 0.21 -0.14 0.02 -0.00 -0.01 0.10 -0.09 0.12 21 1 -0.26 -0.02 0.27 -0.05 -0.02 0.16 0.08 0.14 0.28 22 8 0.06 0.00 0.03 0.01 -0.03 0.00 0.03 -0.02 0.23 23 6 0.07 -0.01 0.01 0.00 0.03 0.01 -0.01 -0.08 -0.03 24 1 0.08 -0.01 0.02 -0.05 0.04 0.02 0.07 -0.05 -0.26 25 1 0.05 0.01 0.00 0.02 0.04 0.02 -0.22 -0.27 -0.05 26 1 0.07 -0.02 -0.01 0.03 0.06 0.02 0.09 -0.00 -0.04 27 1 -0.04 0.08 -0.04 -0.03 0.01 -0.04 0.02 0.25 -0.07 13 14 15 A A A Frequencies -- 319.0525 372.6998 423.4898 Red. masses -- 3.7691 4.3856 3.2002 Frc consts -- 0.2261 0.3589 0.3382 IR Inten -- 5.9898 2.9003 0.2845 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.03 -0.04 -0.11 0.02 -0.05 0.02 -0.03 0.02 2 6 0.02 0.10 -0.04 -0.02 0.19 0.11 0.01 0.00 -0.02 3 6 -0.06 0.02 0.02 0.10 0.09 0.05 -0.01 -0.17 0.00 4 6 -0.06 -0.06 0.08 0.09 -0.09 -0.06 -0.01 0.20 -0.01 5 6 -0.08 -0.04 0.07 0.09 -0.11 -0.07 -0.01 -0.03 0.02 6 6 -0.02 -0.08 0.03 -0.02 -0.14 0.01 0.00 -0.23 0.02 7 6 -0.01 0.03 -0.04 -0.01 0.15 0.12 0.00 0.24 -0.05 8 1 -0.01 0.02 -0.03 -0.04 0.23 0.13 0.01 0.51 -0.08 9 1 0.05 -0.13 0.07 -0.15 -0.22 -0.04 0.03 -0.40 0.05 10 8 -0.11 0.07 0.01 0.11 0.09 -0.06 -0.02 0.02 0.01 11 6 -0.03 0.00 -0.07 0.00 0.02 0.07 -0.00 -0.00 -0.01 12 1 0.14 0.05 -0.12 0.02 0.04 0.03 -0.01 -0.03 0.04 13 1 -0.10 0.06 -0.01 -0.19 0.05 0.07 0.04 -0.04 -0.05 14 1 -0.07 -0.17 -0.13 0.06 -0.10 0.21 -0.01 0.06 -0.03 15 1 -0.06 -0.08 0.08 0.12 -0.08 -0.09 -0.02 0.43 -0.03 16 1 -0.13 0.01 -0.01 0.23 0.11 0.10 -0.03 -0.38 0.02 17 8 -0.08 -0.09 0.04 -0.11 -0.05 -0.13 0.06 -0.00 0.04 18 6 0.02 -0.11 0.01 0.06 -0.14 0.06 -0.01 0.03 -0.02 19 1 -0.01 -0.05 -0.01 0.14 -0.30 0.11 -0.03 0.07 -0.03 20 1 0.06 -0.22 0.05 0.10 -0.29 0.07 -0.03 0.10 -0.03 21 1 0.12 -0.06 -0.03 0.11 0.07 0.22 -0.05 -0.05 -0.06 22 8 0.16 -0.04 -0.09 -0.07 -0.00 -0.04 -0.02 -0.02 0.00 23 6 0.15 0.23 0.03 -0.08 -0.00 0.01 -0.02 -0.02 -0.00 24 1 -0.11 0.28 0.09 -0.09 -0.00 0.03 -0.02 -0.02 -0.00 25 1 0.31 0.34 0.04 -0.03 0.00 0.02 -0.03 -0.02 -0.00 26 1 0.25 0.36 0.08 -0.10 -0.00 0.03 -0.02 -0.02 -0.01 27 1 0.07 -0.12 -0.02 -0.22 0.05 -0.08 0.04 -0.06 0.03 16 17 18 A A A Frequencies -- 459.4377 477.6899 559.1371 Red. masses -- 4.4884 4.1885 4.1734 Frc consts -- 0.5582 0.5631 0.7687 IR Inten -- 0.6519 0.3840 11.1438 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.09 0.06 -0.02 -0.03 0.06 0.08 0.08 0.09 2 6 0.04 0.04 -0.06 -0.09 0.00 0.04 0.08 0.14 -0.04 3 6 -0.00 0.26 -0.05 -0.06 0.04 -0.02 0.05 -0.02 0.00 4 6 -0.00 -0.16 0.06 -0.10 -0.04 -0.16 0.02 -0.02 0.01 5 6 -0.03 -0.21 0.06 -0.05 -0.05 -0.12 -0.07 0.15 -0.02 6 6 0.03 -0.03 0.00 -0.14 -0.01 -0.12 -0.00 -0.03 -0.07 7 6 0.03 0.11 -0.08 -0.16 0.02 0.01 -0.00 -0.02 -0.07 8 1 0.05 0.23 -0.10 -0.24 0.05 0.07 -0.05 -0.26 -0.00 9 1 0.11 0.14 0.02 -0.30 0.01 -0.19 0.06 -0.30 -0.01 10 8 -0.05 0.10 -0.01 0.06 0.03 0.19 -0.08 -0.02 0.09 11 6 -0.05 0.01 -0.03 0.25 0.01 0.10 0.01 -0.00 -0.00 12 1 0.05 0.02 -0.04 0.43 0.02 0.11 0.09 0.01 -0.01 13 1 -0.13 0.03 -0.03 0.40 0.01 0.11 0.12 0.01 0.03 14 1 -0.05 -0.10 -0.03 0.14 -0.03 -0.15 -0.05 -0.01 -0.13 15 1 -0.02 -0.11 0.07 -0.02 -0.03 -0.22 0.08 -0.30 -0.00 16 1 -0.07 0.52 -0.10 0.03 0.08 0.00 0.00 -0.24 0.01 17 8 0.20 -0.03 0.10 0.10 -0.01 0.02 0.06 -0.14 0.04 18 6 -0.01 0.04 -0.03 0.00 0.01 -0.01 0.01 -0.20 -0.02 19 1 -0.08 0.12 -0.07 -0.02 0.02 -0.02 0.01 -0.21 -0.01 20 1 -0.07 0.24 -0.06 -0.03 0.11 -0.02 0.00 -0.17 -0.00 21 1 -0.12 -0.17 -0.14 -0.06 -0.07 -0.04 -0.01 -0.20 -0.01 22 8 -0.09 -0.04 -0.02 0.04 -0.03 -0.03 -0.09 0.25 -0.04 23 6 -0.11 -0.07 0.00 0.05 0.03 0.00 -0.05 -0.03 -0.02 24 1 -0.07 -0.09 0.02 -0.02 0.04 0.05 0.25 -0.09 -0.05 25 1 -0.12 -0.07 -0.00 0.10 0.09 0.01 -0.10 -0.15 -0.01 26 1 -0.14 -0.11 -0.01 0.08 0.06 0.01 -0.27 -0.20 0.00 27 1 0.13 -0.17 0.09 -0.09 -0.08 0.06 0.17 0.11 0.11 19 20 21 A A A Frequencies -- 571.0788 611.4114 652.0834 Red. masses -- 2.7573 5.5288 6.9834 Frc consts -- 0.5298 1.2177 1.7495 IR Inten -- 4.6913 20.0010 2.4291 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.07 -0.01 -0.06 0.03 0.13 0.01 -0.02 -0.03 2 6 -0.03 0.21 -0.02 -0.19 -0.01 -0.07 0.04 -0.01 -0.09 3 6 -0.02 0.01 -0.01 -0.13 -0.02 -0.19 0.31 -0.03 -0.21 4 6 -0.01 -0.05 0.00 -0.06 -0.00 0.02 0.34 0.02 0.15 5 6 0.02 0.21 -0.02 0.15 0.01 0.07 -0.03 0.00 0.10 6 6 0.00 -0.04 0.03 -0.08 0.02 0.24 -0.24 0.02 0.16 7 6 -0.00 0.00 0.01 -0.14 0.00 -0.02 -0.29 -0.02 -0.18 8 1 0.02 -0.37 0.03 0.04 -0.02 -0.16 -0.28 -0.01 -0.19 9 1 -0.01 -0.47 0.07 -0.12 0.02 0.23 -0.11 0.05 0.21 10 8 0.02 -0.04 -0.02 0.20 -0.02 -0.19 -0.06 0.01 0.09 11 6 -0.00 -0.00 0.00 0.02 0.00 0.02 0.02 0.01 0.05 12 1 -0.05 0.01 -0.03 -0.19 -0.01 -0.01 0.11 0.01 0.06 13 1 -0.02 0.02 0.02 -0.19 0.01 -0.01 0.10 0.00 0.06 14 1 0.02 -0.01 0.04 0.16 0.03 0.32 -0.03 -0.01 -0.07 15 1 -0.03 -0.49 0.07 -0.32 0.02 0.23 0.31 0.04 0.17 16 1 -0.01 -0.33 0.03 -0.16 -0.02 -0.20 0.22 -0.02 -0.24 17 8 0.07 0.04 0.02 0.12 -0.08 0.04 -0.06 0.04 -0.05 18 6 0.00 0.09 0.00 0.01 -0.10 -0.02 -0.00 0.05 0.01 19 1 -0.03 0.11 -0.01 -0.01 -0.10 -0.02 0.01 0.01 0.02 20 1 -0.02 0.17 -0.01 -0.02 0.00 -0.02 0.01 -0.01 0.01 21 1 -0.04 -0.00 -0.04 -0.05 -0.17 -0.03 0.02 0.11 0.04 22 8 0.00 -0.16 -0.00 0.02 0.13 -0.02 0.00 -0.07 -0.01 23 6 -0.05 -0.02 0.01 0.09 0.04 -0.01 -0.03 -0.01 0.00 24 1 -0.20 0.01 0.04 0.15 0.02 0.00 -0.09 -0.00 0.02 25 1 -0.02 0.05 0.01 0.10 0.03 -0.01 -0.01 0.02 0.00 26 1 0.05 0.06 0.00 0.01 -0.01 0.00 0.01 0.02 0.00 27 1 -0.07 -0.16 -0.01 -0.08 0.01 0.14 -0.00 -0.01 -0.05 22 23 24 A A A Frequencies -- 737.4883 795.0366 823.4179 Red. masses -- 4.6272 4.8017 1.3107 Frc consts -- 1.4828 1.7882 0.5236 IR Inten -- 0.5862 0.5693 14.8016 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.01 0.20 0.00 -0.15 -0.00 0.01 -0.00 2 6 -0.01 0.35 -0.04 0.15 0.01 -0.03 -0.00 0.03 -0.00 3 6 -0.00 -0.16 0.01 -0.10 0.02 0.24 0.00 -0.07 0.01 4 6 -0.00 0.15 -0.02 -0.06 0.02 0.17 -0.00 -0.12 0.01 5 6 0.00 -0.30 0.03 -0.04 -0.01 -0.00 0.00 0.06 -0.01 6 6 0.01 0.16 -0.02 -0.13 -0.01 -0.08 0.00 0.04 -0.00 7 6 0.01 -0.17 0.02 -0.15 -0.01 -0.11 0.00 0.03 -0.00 8 1 0.01 -0.40 0.03 -0.37 -0.00 0.06 0.00 -0.22 0.02 9 1 0.01 0.39 -0.04 -0.11 -0.00 -0.07 -0.00 -0.30 0.03 10 8 -0.00 0.03 -0.00 0.16 -0.02 -0.16 -0.00 -0.02 0.00 11 6 -0.00 0.00 -0.00 0.11 0.01 0.08 -0.00 -0.00 0.00 12 1 0.01 -0.00 0.02 -0.05 0.00 0.05 -0.01 -0.01 0.01 13 1 -0.02 -0.01 -0.02 -0.05 0.01 0.05 0.01 -0.01 -0.01 14 1 -0.00 0.00 -0.00 0.22 0.03 0.31 -0.00 0.04 -0.00 15 1 -0.01 0.43 -0.05 0.00 0.02 0.13 -0.00 0.77 -0.08 16 1 -0.00 -0.39 0.03 -0.34 0.01 0.15 0.00 0.48 -0.05 17 8 0.05 -0.01 0.02 -0.04 0.00 0.02 0.01 -0.00 0.01 18 6 0.01 -0.01 -0.00 -0.01 0.01 0.00 0.00 -0.00 0.00 19 1 -0.01 -0.00 -0.01 -0.00 0.04 0.00 -0.00 -0.00 -0.00 20 1 -0.01 0.04 0.00 0.00 -0.03 0.00 -0.00 0.00 -0.00 21 1 -0.02 -0.06 -0.02 0.03 0.02 -0.01 -0.00 -0.01 -0.00 22 8 -0.01 -0.04 -0.02 -0.02 -0.00 0.01 0.00 -0.01 -0.00 23 6 -0.05 -0.01 0.01 -0.07 -0.02 0.01 -0.01 -0.00 0.00 24 1 -0.08 -0.01 0.02 0.02 -0.04 -0.04 -0.02 -0.00 0.00 25 1 -0.03 -0.00 0.01 -0.13 -0.08 0.00 -0.01 0.00 0.00 26 1 -0.04 -0.00 0.01 -0.10 -0.06 -0.01 -0.00 0.00 0.00 27 1 -0.03 -0.06 0.02 0.39 0.05 -0.12 -0.00 -0.01 0.00 25 26 27 A A A Frequencies -- 847.9493 878.3020 936.2216 Red. masses -- 1.6002 4.3734 1.3209 Frc consts -- 0.6779 1.9877 0.6821 IR Inten -- 46.9527 20.4370 2.8651 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.25 0.02 -0.24 -0.01 0.03 -0.01 2 6 -0.00 0.09 -0.01 0.03 -0.00 -0.03 -0.00 0.02 -0.00 3 6 -0.00 -0.03 -0.00 0.01 -0.02 -0.12 0.00 -0.13 0.01 4 6 -0.00 -0.04 0.00 -0.08 -0.01 -0.18 0.00 0.09 -0.00 5 6 0.00 0.12 -0.01 0.04 -0.01 -0.03 -0.00 -0.01 0.00 6 6 0.00 -0.12 0.01 -0.08 0.03 0.23 0.00 0.01 -0.01 7 6 0.00 -0.10 0.01 0.01 0.03 0.23 -0.00 0.00 -0.00 8 1 -0.00 0.60 -0.06 0.06 0.01 0.21 -0.00 0.04 -0.01 9 1 0.00 0.72 -0.07 -0.35 -0.00 0.13 0.01 -0.08 0.00 10 8 -0.00 -0.03 0.00 -0.04 0.01 0.04 0.00 0.01 -0.00 11 6 -0.00 -0.00 0.00 -0.02 -0.00 -0.01 0.00 0.00 -0.00 12 1 -0.01 -0.00 0.00 0.04 0.00 -0.01 -0.00 0.00 -0.01 13 1 0.01 -0.01 -0.00 0.04 -0.00 -0.01 0.00 0.00 0.01 14 1 -0.00 0.01 -0.00 -0.07 -0.01 -0.11 0.00 -0.02 0.00 15 1 -0.00 0.19 -0.02 -0.15 -0.04 -0.13 0.00 -0.53 0.06 16 1 -0.00 0.14 -0.02 0.10 0.00 -0.09 0.00 0.82 -0.08 17 8 0.01 -0.00 0.01 -0.02 -0.01 0.05 0.01 -0.00 0.01 18 6 0.00 -0.01 -0.00 -0.00 -0.01 0.01 0.00 -0.01 -0.00 19 1 -0.00 -0.00 -0.00 -0.01 0.06 -0.00 -0.01 -0.00 -0.00 20 1 -0.00 0.01 -0.00 -0.00 -0.01 -0.01 -0.00 0.00 -0.01 21 1 -0.01 -0.03 -0.01 0.01 -0.06 -0.06 -0.01 -0.03 -0.01 22 8 0.00 -0.02 -0.01 -0.00 0.01 0.02 0.01 -0.02 -0.01 23 6 -0.02 -0.01 0.00 -0.07 -0.01 0.01 -0.01 -0.01 0.00 24 1 -0.04 -0.00 0.01 0.07 -0.03 -0.06 -0.04 -0.00 0.01 25 1 -0.01 0.00 0.00 -0.16 -0.10 0.00 -0.00 0.01 0.00 26 1 -0.01 0.00 0.00 -0.11 -0.08 -0.02 -0.00 0.01 0.00 27 1 -0.00 -0.01 0.00 0.57 0.08 -0.17 -0.02 0.01 -0.00 28 29 30 A A A Frequencies -- 963.1255 990.8288 1021.9013 Red. masses -- 1.2989 4.6392 4.3890 Frc consts -- 0.7099 2.6834 2.7005 IR Inten -- 0.4214 76.9783 24.0887 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.00 0.19 -0.27 0.29 0.06 0.26 0.16 2 6 -0.00 0.01 -0.00 0.07 0.06 -0.00 0.04 -0.08 0.03 3 6 -0.00 0.02 -0.00 -0.01 -0.04 -0.01 -0.01 0.03 0.03 4 6 0.00 -0.01 0.00 -0.08 0.00 -0.08 -0.06 -0.01 -0.09 5 6 0.00 -0.01 0.00 0.01 0.00 0.01 0.01 -0.00 0.01 6 6 0.00 0.10 -0.01 -0.00 0.01 0.07 0.02 0.01 0.07 7 6 0.00 -0.12 0.01 -0.00 -0.02 -0.02 -0.02 0.01 -0.09 8 1 -0.01 0.75 -0.07 -0.02 0.11 -0.02 0.03 -0.12 -0.12 9 1 -0.00 -0.63 0.06 0.05 -0.03 0.09 0.20 0.02 0.15 10 8 0.00 0.01 -0.00 0.00 0.00 -0.00 0.01 0.00 0.01 11 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.01 12 1 0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 13 1 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 -0.01 14 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 15 1 -0.00 0.02 0.00 -0.13 -0.07 -0.04 -0.03 0.01 -0.12 16 1 -0.00 -0.07 0.00 0.01 0.22 -0.03 0.09 -0.15 0.09 17 8 0.00 -0.00 0.01 -0.11 -0.02 -0.21 -0.00 0.02 -0.00 18 6 0.00 -0.00 -0.00 -0.02 0.15 -0.00 -0.02 -0.05 -0.03 19 1 -0.00 -0.00 -0.00 0.07 -0.07 0.05 0.04 -0.14 0.01 20 1 -0.00 -0.00 -0.00 0.04 -0.02 0.10 0.02 -0.15 0.02 21 1 -0.00 -0.01 -0.01 0.10 0.55 0.26 0.03 0.10 0.07 22 8 0.01 -0.01 -0.00 0.00 0.06 -0.02 0.21 -0.09 -0.12 23 6 -0.01 -0.00 0.00 -0.04 0.01 0.00 -0.26 -0.08 0.03 24 1 -0.02 -0.00 0.00 0.15 -0.03 -0.01 -0.56 -0.04 0.15 25 1 -0.00 0.00 0.00 -0.03 -0.05 0.01 -0.03 0.09 0.03 26 1 -0.00 0.00 0.00 -0.08 -0.05 -0.01 -0.12 0.07 0.07 27 1 -0.01 0.01 -0.00 0.19 -0.22 0.27 -0.01 0.34 0.12 31 32 33 A A A Frequencies -- 1033.8961 1079.4734 1124.0334 Red. masses -- 2.7710 6.2416 7.8569 Frc consts -- 1.7452 4.2852 5.8487 IR Inten -- 4.4281 55.4912 228.5784 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 -0.06 0.03 -0.01 -0.03 0.04 -0.22 0.05 2 6 0.02 0.02 -0.00 -0.01 0.00 0.01 0.00 0.02 -0.01 3 6 0.00 0.02 0.19 -0.06 0.01 0.08 -0.00 -0.01 0.00 4 6 -0.03 -0.02 -0.18 0.01 0.00 0.03 0.00 0.00 0.01 5 6 0.01 -0.00 -0.01 0.24 -0.00 -0.01 0.01 -0.00 -0.01 6 6 0.00 0.02 0.18 0.00 -0.01 -0.06 -0.01 -0.00 -0.00 7 6 -0.06 -0.03 -0.18 -0.13 -0.01 -0.06 0.01 -0.00 0.00 8 1 0.17 0.00 -0.36 -0.30 0.00 0.06 0.05 0.02 -0.03 9 1 0.35 0.02 0.33 -0.29 -0.02 -0.20 -0.12 -0.01 -0.05 10 8 0.00 0.00 0.01 0.23 0.03 0.31 -0.00 0.00 0.00 11 6 -0.02 -0.00 -0.00 -0.27 -0.03 -0.32 -0.00 -0.00 -0.00 12 1 0.02 0.00 -0.00 -0.21 -0.04 -0.23 -0.00 0.00 -0.01 13 1 0.02 -0.00 0.00 -0.21 -0.00 -0.24 -0.00 -0.00 -0.01 14 1 -0.04 -0.00 -0.04 -0.21 -0.02 -0.21 -0.01 -0.00 -0.01 15 1 0.26 -0.05 -0.40 -0.15 0.02 0.17 -0.03 -0.00 0.03 16 1 0.28 0.05 0.29 -0.11 0.01 0.06 -0.01 0.03 -0.01 17 8 0.01 0.01 0.02 -0.00 -0.01 -0.00 0.00 0.50 0.07 18 6 0.00 -0.01 0.00 0.00 0.01 0.01 -0.08 -0.41 -0.19 19 1 -0.02 0.04 -0.01 -0.00 0.02 0.00 -0.00 -0.34 -0.12 20 1 -0.01 0.03 -0.02 0.00 0.01 0.00 -0.06 -0.29 -0.04 21 1 -0.02 -0.09 -0.05 0.00 -0.00 -0.01 0.03 -0.01 0.06 22 8 -0.06 0.01 0.03 0.01 0.01 0.00 0.06 0.04 0.01 23 6 0.08 0.02 -0.01 -0.01 0.01 0.00 -0.04 -0.02 0.06 24 1 0.11 0.02 -0.03 0.04 -0.00 -0.01 0.05 0.00 -0.10 25 1 0.02 -0.01 -0.01 -0.03 -0.02 0.00 -0.25 0.01 0.00 26 1 0.05 -0.01 -0.02 -0.02 -0.02 -0.01 0.25 0.05 -0.13 27 1 -0.09 -0.07 -0.06 0.05 -0.01 -0.02 -0.05 -0.25 0.02 34 35 36 A A A Frequencies -- 1142.3185 1149.8387 1184.9961 Red. masses -- 1.4939 2.6366 1.3036 Frc consts -- 1.1486 2.0538 1.0785 IR Inten -- 25.0149 159.2611 6.7095 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 0.00 -0.06 -0.13 -0.10 -0.01 0.02 -0.00 2 6 0.04 0.01 0.04 -0.05 0.00 0.04 -0.00 -0.00 -0.00 3 6 0.06 -0.00 -0.05 0.02 -0.00 -0.02 0.00 0.00 0.00 4 6 -0.09 -0.00 -0.03 -0.01 -0.00 -0.01 0.00 0.00 0.00 5 6 -0.01 0.00 0.04 -0.02 0.00 0.02 -0.00 -0.00 -0.00 6 6 0.05 -0.00 -0.03 0.04 -0.00 -0.03 0.00 0.00 -0.00 7 6 -0.06 0.00 0.00 -0.04 -0.00 -0.01 -0.00 0.00 0.00 8 1 -0.46 0.03 0.32 -0.20 0.01 0.11 -0.01 -0.00 0.01 9 1 0.50 0.02 0.15 0.41 0.01 0.11 0.01 0.00 0.00 10 8 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 11 6 0.02 -0.00 -0.02 0.01 -0.00 -0.00 -0.00 0.01 -0.00 12 1 -0.06 -0.01 -0.01 -0.02 -0.01 0.00 0.02 -0.01 0.02 13 1 -0.06 0.01 -0.01 -0.02 0.01 0.00 -0.02 -0.01 -0.02 14 1 0.06 0.01 0.08 0.04 0.00 0.05 0.00 -0.01 0.00 15 1 -0.40 0.02 0.20 -0.10 0.00 0.06 0.01 -0.00 -0.00 16 1 0.35 0.00 0.05 0.24 0.02 0.06 0.00 -0.00 0.00 17 8 -0.00 0.02 0.01 -0.00 -0.03 -0.01 0.00 -0.03 -0.00 18 6 -0.01 -0.02 -0.01 0.03 0.02 0.06 -0.00 0.03 0.01 19 1 0.01 -0.04 -0.00 -0.05 0.23 -0.00 0.02 0.01 0.01 20 1 0.00 -0.06 -0.01 -0.02 0.18 -0.06 0.01 -0.03 -0.00 21 1 0.01 0.02 0.01 -0.05 -0.25 -0.14 0.01 0.04 0.01 22 8 -0.07 -0.03 0.00 0.19 0.10 0.01 -0.02 0.03 -0.06 23 6 0.06 -0.01 -0.02 -0.17 0.05 0.07 0.03 -0.06 0.12 24 1 -0.06 0.01 0.02 0.36 -0.01 -0.13 -0.16 0.07 -0.21 25 1 0.07 0.03 -0.02 -0.29 -0.14 0.06 -0.61 0.08 -0.04 26 1 0.05 0.02 0.01 -0.17 -0.11 -0.07 0.65 0.13 -0.28 27 1 0.01 0.04 -0.01 -0.21 -0.15 -0.12 0.03 -0.04 0.01 37 38 39 A A A Frequencies -- 1185.2305 1192.1960 1205.1449 Red. masses -- 1.2711 1.2787 1.1790 Frc consts -- 1.0521 1.0708 1.0089 IR Inten -- 0.6012 1.6901 59.2704 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.00 -0.00 0.01 0.02 0.01 -0.01 2 6 0.00 -0.00 0.00 0.01 0.00 0.00 -0.04 -0.00 0.02 3 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.04 0.00 0.03 4 6 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.04 0.00 0.02 5 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.01 6 6 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.02 -0.00 -0.03 7 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.02 -0.01 -0.05 8 1 -0.00 -0.00 0.00 0.03 0.00 -0.02 0.34 -0.03 -0.30 9 1 0.00 -0.01 0.00 -0.05 -0.00 -0.01 -0.35 -0.02 -0.17 10 8 0.00 -0.06 0.01 -0.00 -0.00 0.00 -0.03 -0.00 -0.00 11 6 0.00 0.14 -0.01 0.00 0.00 -0.00 0.03 0.00 -0.00 12 1 0.39 -0.13 0.53 -0.00 -0.00 -0.00 -0.07 -0.01 -0.00 13 1 -0.39 -0.23 -0.50 -0.00 0.00 -0.00 -0.07 0.01 -0.01 14 1 -0.00 -0.26 0.03 0.00 -0.00 0.00 0.06 0.00 0.06 15 1 0.00 -0.02 0.00 -0.02 0.00 0.01 -0.38 0.03 0.29 16 1 -0.00 0.00 -0.00 -0.01 0.00 -0.01 0.55 0.02 0.22 17 8 -0.00 0.00 0.00 0.05 0.01 -0.04 -0.00 -0.01 0.00 18 6 0.00 -0.00 -0.00 -0.11 -0.02 0.08 0.00 0.01 -0.00 19 1 -0.00 -0.00 -0.00 0.27 0.60 0.14 -0.00 -0.02 -0.00 20 1 -0.00 0.00 0.00 0.03 -0.56 -0.36 0.00 0.01 0.02 21 1 -0.00 -0.00 -0.00 0.21 0.03 -0.16 -0.00 0.02 0.01 22 8 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.01 23 6 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 0.02 0.01 24 1 0.01 -0.00 0.01 -0.00 -0.01 0.02 0.09 0.01 -0.03 25 1 0.02 -0.00 0.00 0.03 0.00 0.00 -0.07 -0.05 0.01 26 1 -0.03 -0.01 0.01 -0.01 0.00 0.01 -0.04 -0.04 -0.02 27 1 -0.00 0.00 -0.00 -0.07 0.03 -0.02 0.05 -0.00 -0.00 40 41 42 A A A Frequencies -- 1218.0908 1219.0790 1238.1588 Red. masses -- 1.4685 1.4590 1.8380 Frc consts -- 1.2838 1.2775 1.6602 IR Inten -- 16.4252 19.8249 12.5976 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.01 0.01 0.04 -0.02 -0.04 0.06 0.05 2 6 0.06 0.00 -0.00 -0.07 -0.00 0.02 0.18 -0.01 0.01 3 6 0.02 -0.00 -0.02 -0.02 -0.00 -0.01 0.02 -0.00 -0.02 4 6 -0.02 -0.00 -0.03 0.03 -0.00 -0.01 -0.05 -0.00 -0.03 5 6 -0.06 0.00 0.03 -0.04 0.00 0.02 0.02 -0.00 0.00 6 6 -0.03 0.00 0.01 0.00 -0.00 -0.02 -0.03 0.00 0.04 7 6 0.03 0.00 0.01 -0.00 0.00 0.01 0.03 -0.00 -0.02 8 1 0.07 0.00 -0.02 0.03 -0.00 -0.01 -0.05 -0.00 0.05 9 1 -0.13 -0.00 -0.02 0.15 0.00 0.04 -0.24 -0.00 -0.04 10 8 -0.01 0.01 0.06 -0.00 0.00 0.03 -0.00 -0.00 -0.00 11 6 0.08 -0.01 -0.10 0.04 -0.01 -0.06 0.00 0.00 0.00 12 1 -0.36 -0.08 -0.05 -0.20 -0.04 -0.03 0.00 0.00 0.00 13 1 -0.36 0.07 -0.07 -0.20 0.04 -0.04 0.00 -0.00 0.00 14 1 0.38 0.05 0.52 0.22 0.03 0.31 -0.02 -0.00 -0.03 15 1 0.09 -0.01 -0.12 0.24 -0.02 -0.17 -0.18 0.01 0.06 16 1 -0.03 0.00 -0.04 -0.03 -0.01 -0.02 -0.30 -0.02 -0.15 17 8 -0.02 0.01 -0.02 0.04 -0.01 0.04 -0.02 0.02 -0.01 18 6 0.03 -0.02 0.04 -0.06 0.03 -0.06 0.03 -0.02 0.02 19 1 -0.07 0.13 -0.02 0.12 -0.24 0.03 -0.06 0.06 -0.02 20 1 -0.02 0.17 -0.04 0.04 -0.28 0.07 -0.01 0.12 -0.02 21 1 -0.06 -0.23 -0.09 0.09 0.40 0.16 -0.05 -0.19 -0.06 22 8 -0.00 0.03 0.01 -0.00 -0.06 -0.02 -0.02 -0.08 -0.03 23 6 -0.00 -0.04 -0.02 0.00 0.07 0.03 0.02 0.10 0.05 24 1 -0.21 -0.01 0.05 0.35 0.02 -0.09 0.44 0.04 -0.13 25 1 0.12 0.10 -0.02 -0.19 -0.17 0.03 -0.31 -0.22 0.03 26 1 0.10 0.09 0.04 -0.16 -0.15 -0.06 -0.16 -0.19 -0.10 27 1 -0.06 0.06 -0.01 0.06 -0.12 0.02 -0.46 -0.06 -0.03 43 44 45 A A A Frequencies -- 1247.7991 1295.3358 1338.0575 Red. masses -- 2.2178 4.8840 1.3873 Frc consts -- 2.0345 4.8283 1.4634 IR Inten -- 92.1778 283.0872 15.7475 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.05 -0.08 0.05 -0.01 -0.04 0.07 -0.01 -0.03 2 6 0.16 0.00 -0.03 -0.03 0.01 0.11 -0.00 0.01 0.13 3 6 0.05 -0.00 0.00 -0.15 0.00 0.04 0.02 -0.00 -0.01 4 6 -0.06 -0.00 -0.02 0.15 -0.01 -0.12 0.03 -0.00 -0.02 5 6 -0.00 0.00 -0.00 0.36 0.01 0.06 -0.02 -0.01 -0.06 6 6 -0.03 0.00 0.04 0.03 -0.00 -0.03 -0.05 -0.00 -0.03 7 6 0.03 -0.00 -0.01 -0.03 -0.01 -0.11 -0.03 0.00 0.02 8 1 -0.05 0.01 0.05 -0.43 0.02 0.19 0.45 -0.03 -0.36 9 1 -0.25 -0.00 -0.05 -0.11 -0.01 -0.11 0.42 0.02 0.16 10 8 0.00 -0.00 -0.00 -0.27 -0.00 -0.02 0.02 0.00 0.02 11 6 -0.00 0.00 -0.00 0.13 0.01 0.07 0.00 -0.00 -0.01 12 1 0.01 -0.00 0.01 -0.31 -0.00 -0.04 -0.02 -0.01 -0.00 13 1 0.01 0.00 0.00 -0.31 -0.00 -0.04 -0.02 0.01 -0.00 14 1 -0.01 -0.00 -0.02 0.07 -0.00 -0.00 0.00 -0.00 -0.01 15 1 -0.23 0.01 0.11 -0.17 0.01 0.14 -0.31 0.03 0.24 16 1 -0.04 0.00 -0.04 -0.38 -0.00 -0.04 -0.42 -0.02 -0.19 17 8 0.05 -0.05 0.08 -0.00 -0.01 0.01 -0.01 -0.00 0.01 18 6 -0.06 0.06 -0.08 -0.00 0.01 -0.01 -0.00 0.00 -0.01 19 1 0.13 -0.31 0.03 0.01 -0.02 0.00 0.00 -0.01 0.00 20 1 0.04 -0.26 0.14 0.00 -0.01 0.02 -0.00 0.02 0.02 21 1 0.07 0.47 0.20 0.00 0.03 0.02 0.01 0.03 0.02 22 8 0.05 0.08 0.05 -0.00 0.02 0.01 -0.01 0.01 0.01 23 6 -0.04 -0.05 -0.02 -0.00 -0.02 -0.01 0.00 -0.02 -0.01 24 1 -0.20 -0.02 0.06 -0.09 -0.01 0.02 -0.07 -0.01 0.01 25 1 0.17 0.12 -0.00 0.02 0.04 -0.01 0.02 0.03 -0.01 26 1 0.06 0.11 0.07 0.03 0.03 0.02 0.02 0.02 0.02 27 1 -0.34 -0.23 -0.07 -0.11 -0.00 -0.07 -0.21 0.02 -0.10 46 47 48 A A A Frequencies -- 1360.3766 1391.1021 1420.1538 Red. masses -- 4.5630 1.1553 1.7616 Frc consts -- 4.9753 1.3172 2.0932 IR Inten -- 16.6685 37.0718 120.5202 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.01 -0.04 -0.02 -0.09 0.01 -0.16 -0.02 0.01 2 6 0.02 0.03 0.23 0.00 0.01 -0.01 0.06 0.01 0.04 3 6 -0.14 -0.02 -0.15 0.01 -0.00 0.00 -0.05 0.00 0.01 4 6 0.05 -0.01 -0.10 -0.01 -0.00 0.00 0.08 -0.01 -0.07 5 6 -0.07 0.03 0.33 0.00 -0.00 -0.01 -0.02 0.00 0.03 6 6 -0.13 -0.01 -0.10 0.01 -0.00 0.01 -0.12 -0.00 -0.01 7 6 0.14 -0.01 -0.11 -0.00 0.00 -0.00 0.08 -0.00 -0.02 8 1 -0.05 0.00 0.04 -0.02 -0.00 0.01 0.02 0.01 0.04 9 1 -0.16 -0.01 -0.11 -0.03 -0.00 -0.01 0.16 0.01 0.11 10 8 0.11 -0.00 -0.04 -0.00 -0.00 -0.00 0.02 0.00 0.01 11 6 -0.08 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 12 1 0.22 0.04 0.01 -0.00 -0.00 0.00 -0.00 -0.01 0.02 13 1 0.22 -0.03 0.02 -0.00 0.00 0.00 -0.00 0.02 0.02 14 1 -0.12 -0.01 -0.09 0.00 -0.00 0.00 -0.02 -0.00 -0.03 15 1 0.27 -0.03 -0.28 0.00 -0.00 -0.00 -0.27 0.02 0.20 16 1 0.37 0.01 0.03 -0.01 0.01 -0.00 -0.07 0.00 0.01 17 8 -0.02 -0.00 0.02 0.01 -0.01 0.04 0.01 0.01 -0.02 18 6 -0.00 -0.00 -0.01 -0.01 0.00 -0.02 -0.00 0.01 0.01 19 1 0.02 -0.01 0.00 0.05 0.04 0.01 -0.01 -0.07 0.00 20 1 -0.01 0.02 0.04 -0.01 0.03 0.08 0.02 -0.07 -0.04 21 1 0.01 0.04 0.02 0.02 0.12 0.07 -0.02 -0.08 -0.05 22 8 -0.03 0.01 0.02 -0.01 -0.01 -0.03 0.02 -0.02 -0.02 23 6 0.01 -0.02 -0.01 -0.01 0.01 0.01 -0.01 0.02 0.01 24 1 -0.08 -0.01 0.01 0.15 -0.01 -0.05 0.13 0.00 -0.04 25 1 0.02 0.04 -0.01 0.07 -0.01 0.02 0.08 -0.02 0.02 26 1 0.03 0.03 0.03 0.09 0.00 -0.08 0.04 -0.01 -0.07 27 1 -0.42 0.06 -0.18 -0.07 0.93 -0.20 0.81 0.08 0.23 49 50 51 A A A Frequencies -- 1471.4368 1496.1886 1499.6006 Red. masses -- 2.4049 1.1983 1.1990 Frc consts -- 3.0678 1.5805 1.5887 IR Inten -- 4.5623 2.5750 11.0811 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.03 0.04 0.04 0.01 0.01 0.01 0.00 2 6 0.01 0.02 0.14 -0.00 -0.01 -0.02 -0.02 -0.00 -0.00 3 6 0.15 -0.00 -0.03 -0.02 0.00 -0.00 -0.01 0.00 0.02 4 6 -0.14 -0.00 -0.01 0.01 0.00 0.01 0.04 -0.00 -0.03 5 6 0.04 0.01 0.12 -0.00 -0.00 -0.02 0.00 -0.00 -0.01 6 6 0.14 -0.00 -0.04 -0.01 0.00 0.01 0.03 0.00 0.02 7 6 -0.14 -0.00 -0.02 0.01 0.00 0.00 0.00 -0.00 -0.02 8 1 0.13 -0.02 -0.26 -0.01 0.00 0.03 -0.08 0.00 0.05 9 1 -0.26 -0.02 -0.22 0.04 0.00 0.03 -0.08 -0.00 -0.03 10 8 -0.02 -0.00 -0.03 0.00 0.00 0.01 -0.03 -0.00 -0.01 11 6 -0.02 0.00 0.01 0.01 0.00 0.01 -0.07 -0.01 -0.07 12 1 0.08 0.03 -0.03 -0.06 0.01 -0.02 0.43 -0.12 0.26 13 1 0.08 -0.04 -0.02 -0.07 -0.01 -0.02 0.45 0.16 0.23 14 1 0.01 0.01 0.06 -0.03 -0.00 -0.08 0.24 0.05 0.55 15 1 0.17 -0.03 -0.27 0.01 0.00 0.01 -0.15 0.01 0.12 16 1 -0.36 -0.02 -0.24 0.07 0.00 0.03 -0.08 -0.00 0.00 17 8 0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 18 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 -0.00 0.00 19 1 -0.02 -0.16 0.02 0.00 -0.15 0.03 -0.01 0.02 -0.01 20 1 0.04 -0.13 -0.05 0.04 -0.12 -0.01 -0.01 0.02 -0.01 21 1 -0.03 -0.13 -0.10 -0.05 -0.15 -0.11 0.01 0.02 0.02 22 8 -0.00 -0.01 -0.00 -0.03 -0.02 0.00 -0.00 -0.00 0.00 23 6 -0.03 -0.00 0.01 -0.09 -0.03 0.01 -0.01 -0.01 0.00 24 1 0.15 -0.03 -0.05 0.57 -0.14 -0.12 0.08 -0.02 -0.02 25 1 0.15 0.05 0.03 0.42 0.23 0.07 0.06 0.04 0.01 26 1 0.11 0.05 -0.06 0.39 0.31 -0.08 0.05 0.05 -0.01 27 1 0.46 0.00 0.10 -0.15 -0.11 0.00 -0.03 -0.03 -0.00 52 53 54 A A A Frequencies -- 1502.1181 1512.1393 1515.8058 Red. masses -- 1.1586 1.0538 1.0524 Frc consts -- 1.5403 1.4197 1.4247 IR Inten -- 1.6536 4.2547 1.2602 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.01 -0.00 0.01 -0.01 -0.01 0.01 -0.00 2 6 0.01 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 3 6 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 4 6 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 5 6 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 6 6 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 7 6 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 8 1 0.02 -0.00 -0.02 0.00 -0.00 -0.01 0.00 0.00 -0.00 9 1 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 10 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 11 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.02 0.01 -0.02 -0.00 0.00 -0.00 -0.01 -0.00 0.00 13 1 -0.03 -0.01 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 0.00 14 1 -0.02 -0.00 -0.04 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 15 1 0.01 -0.00 -0.02 0.00 -0.00 -0.00 -0.00 0.00 -0.00 16 1 -0.02 -0.01 -0.02 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 17 8 0.01 -0.02 -0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 18 6 0.01 -0.09 -0.01 0.01 -0.01 -0.00 -0.05 -0.03 0.02 19 1 -0.14 0.51 -0.13 -0.08 0.11 -0.05 0.34 -0.24 0.17 20 1 -0.12 0.38 -0.04 -0.00 0.02 -0.02 -0.18 0.49 -0.11 21 1 0.11 0.45 0.41 -0.04 0.07 0.11 0.58 0.13 -0.38 22 8 -0.01 -0.01 0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 23 6 -0.02 -0.01 0.01 -0.02 0.03 -0.05 -0.00 0.00 -0.00 24 1 0.15 -0.00 -0.17 0.09 -0.17 0.66 0.02 -0.02 0.06 25 1 0.16 0.17 0.02 -0.09 -0.55 0.05 0.01 -0.05 0.01 26 1 0.06 0.03 -0.03 0.30 0.28 -0.04 0.04 0.03 -0.01 27 1 0.09 -0.12 0.04 0.01 -0.02 -0.00 0.02 -0.02 0.01 55 56 57 A A A Frequencies -- 1520.7561 1534.9417 1540.7875 Red. masses -- 1.0482 1.0624 1.0561 Frc consts -- 1.4283 1.4748 1.4772 IR Inten -- 5.2509 38.7050 3.2739 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 2 6 -0.00 -0.00 0.00 -0.01 0.00 0.01 0.00 -0.00 0.00 3 6 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.01 0.00 0.00 4 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 5 6 0.00 -0.00 -0.00 -0.02 0.00 0.01 -0.00 0.00 0.01 6 6 0.00 0.00 0.00 0.02 0.00 0.01 0.00 -0.00 -0.00 7 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 8 1 -0.00 -0.00 0.00 -0.03 0.00 0.01 -0.00 -0.00 -0.00 9 1 -0.00 -0.00 -0.00 -0.05 -0.00 -0.02 -0.01 -0.00 -0.01 10 8 -0.00 -0.01 0.00 0.01 -0.00 -0.01 0.00 -0.00 -0.00 11 6 -0.00 -0.06 0.01 0.03 -0.00 -0.05 0.00 -0.00 -0.00 12 1 0.48 0.06 -0.07 -0.19 -0.33 0.54 -0.01 -0.02 0.03 13 1 -0.47 0.08 0.06 -0.19 0.43 0.46 -0.01 0.02 0.02 14 1 0.01 0.72 -0.07 -0.12 -0.03 -0.32 -0.01 -0.00 -0.02 15 1 -0.00 -0.03 0.00 0.01 -0.00 -0.01 -0.00 -0.00 -0.00 16 1 -0.00 0.00 -0.00 -0.03 -0.00 -0.02 -0.02 -0.00 -0.01 17 8 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 18 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.02 -0.01 -0.04 19 1 0.00 -0.00 0.00 -0.04 -0.01 -0.01 0.43 0.23 0.11 20 1 -0.00 0.00 0.00 0.00 -0.01 -0.04 -0.01 0.06 0.54 21 1 0.00 -0.00 -0.00 0.01 0.01 0.01 -0.13 -0.12 -0.02 22 8 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 23 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 -0.03 -0.02 24 1 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.20 -0.08 0.09 25 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.29 0.22 -0.11 26 1 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.08 0.26 0.38 27 1 0.00 0.00 -0.00 0.01 0.00 -0.00 0.07 -0.02 0.02 58 59 60 A A A Frequencies -- 1541.8145 1566.6807 1638.5688 Red. masses -- 1.0529 2.5090 6.3232 Frc consts -- 1.4747 3.6284 10.0026 IR Inten -- 8.9725 62.7759 17.5111 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 -0.04 -0.00 0.01 0.03 0.01 0.04 2 6 -0.00 0.00 0.00 0.15 -0.00 -0.05 -0.05 -0.04 -0.34 3 6 0.00 0.00 0.00 -0.09 -0.01 -0.06 0.10 0.02 0.20 4 6 0.00 -0.00 -0.00 -0.08 0.01 0.08 0.12 -0.03 -0.26 5 6 -0.00 0.00 -0.00 0.19 0.00 0.01 -0.03 0.04 0.36 6 6 -0.00 0.00 0.00 -0.11 -0.01 -0.10 -0.02 -0.02 -0.17 7 6 0.00 -0.00 -0.00 -0.08 0.01 0.12 -0.12 0.02 0.22 8 1 -0.01 0.00 0.01 0.39 -0.02 -0.23 0.29 -0.01 -0.10 9 1 -0.01 0.00 -0.00 0.41 0.01 0.10 0.12 -0.01 -0.13 10 8 0.00 0.00 0.00 -0.05 -0.00 -0.01 0.03 -0.00 -0.04 11 6 -0.00 0.00 0.00 -0.02 -0.00 -0.03 -0.01 0.00 0.01 12 1 0.00 0.01 -0.02 0.13 -0.11 0.19 -0.03 0.02 -0.02 13 1 0.00 -0.02 -0.02 0.13 0.14 0.17 -0.03 -0.02 -0.01 14 1 0.00 0.00 0.00 0.05 0.01 0.14 -0.06 -0.01 -0.10 15 1 -0.01 0.00 0.01 0.36 -0.03 -0.23 -0.42 0.01 0.13 16 1 -0.01 0.00 -0.00 0.37 0.01 0.10 -0.32 0.01 0.05 17 8 0.00 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 18 6 0.02 0.01 0.03 0.00 0.00 0.00 0.00 0.01 0.00 19 1 -0.36 -0.19 -0.09 -0.01 -0.01 -0.00 -0.01 -0.03 0.00 20 1 -0.00 -0.03 -0.45 0.00 -0.01 -0.01 0.01 -0.02 -0.02 21 1 0.12 0.12 0.03 -0.00 -0.00 -0.01 -0.00 -0.02 -0.02 22 8 0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 23 6 0.02 -0.03 -0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 24 1 0.20 -0.08 0.08 0.02 -0.00 0.00 0.01 0.00 -0.02 25 1 -0.36 0.28 -0.13 -0.02 0.01 -0.00 0.02 0.01 0.01 26 1 -0.13 0.27 0.45 -0.01 0.01 0.02 0.01 -0.01 -0.01 27 1 0.01 0.10 -0.02 -0.01 0.02 0.01 -0.27 -0.01 -0.03 61 62 63 A A A Frequencies -- 1676.1415 2910.7571 2997.2450 Red. masses -- 5.7857 1.0820 1.0428 Frc consts -- 9.5769 5.4010 5.5195 IR Inten -- 89.6995 59.3223 57.4489 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.00 -0.00 0.02 -0.02 -0.08 -0.00 0.00 -0.00 2 6 0.22 0.01 0.05 -0.00 -0.00 -0.00 0.00 -0.00 0.00 3 6 -0.31 -0.01 -0.09 -0.00 0.00 0.00 -0.00 0.00 0.00 4 6 0.23 -0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.19 -0.00 -0.03 -0.00 0.00 0.00 -0.00 0.00 0.00 6 6 0.31 0.01 0.05 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 7 6 -0.27 0.01 0.09 -0.00 -0.00 0.00 0.00 0.00 0.00 8 1 0.21 -0.03 -0.31 -0.00 0.00 0.00 -0.00 0.00 -0.00 9 1 -0.30 -0.02 -0.21 0.00 0.00 0.00 -0.00 0.00 0.00 10 8 0.02 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 11 6 0.02 0.00 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.07 0.05 -0.07 0.00 -0.00 -0.00 0.00 -0.00 -0.00 13 1 -0.07 -0.06 -0.06 0.00 0.00 -0.00 0.00 0.00 -0.00 14 1 -0.01 -0.01 -0.06 -0.00 0.00 0.00 -0.00 0.00 0.00 15 1 -0.15 0.03 0.23 0.00 0.00 0.00 -0.00 -0.00 -0.00 16 1 0.38 0.02 0.17 0.01 -0.00 -0.01 0.00 -0.00 -0.00 17 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 18 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.02 -0.05 19 1 0.00 0.01 -0.00 0.02 0.01 -0.04 -0.29 0.08 0.80 20 1 0.00 -0.01 0.01 -0.03 -0.01 0.00 0.41 0.12 -0.04 21 1 -0.01 -0.01 0.00 0.01 -0.00 0.01 -0.13 0.14 -0.16 22 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 23 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 24 1 0.01 0.00 0.00 -0.00 0.01 0.01 0.01 0.02 0.01 25 1 -0.01 0.00 -0.00 -0.00 -0.01 -0.03 0.02 -0.01 -0.09 26 1 -0.01 0.00 0.01 0.01 -0.01 0.01 0.01 -0.01 0.02 27 1 0.06 0.00 0.02 -0.22 0.18 0.95 -0.01 0.00 0.05 64 65 66 A A A Frequencies -- 3008.6559 3024.0984 3056.7766 Red. masses -- 1.0475 1.0348 1.0972 Frc consts -- 5.5868 5.5759 6.0406 IR Inten -- 78.6470 56.5802 51.9827 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 2 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 3 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 4 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 5 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 6 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 7 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 8 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 9 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 11 6 0.00 0.00 0.00 -0.01 -0.01 -0.05 0.00 0.00 0.00 12 1 0.00 -0.01 -0.00 -0.07 0.60 0.32 0.00 -0.00 -0.00 13 1 0.00 0.01 -0.01 -0.07 -0.51 0.42 -0.00 -0.00 0.00 14 1 -0.00 0.00 0.00 0.26 -0.01 -0.13 -0.00 0.00 0.00 15 1 -0.00 -0.00 -0.00 -0.02 -0.00 -0.02 0.00 -0.00 -0.00 16 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 17 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 18 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.07 -0.02 0.05 19 1 -0.03 0.01 0.07 -0.00 0.00 0.01 0.14 -0.04 -0.43 20 1 0.04 0.01 -0.00 0.01 0.00 -0.00 0.84 0.23 -0.03 21 1 -0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.09 0.08 -0.07 22 8 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 23 6 0.03 -0.01 -0.05 0.00 -0.00 -0.00 -0.00 -0.00 0.00 24 1 -0.05 -0.24 -0.07 -0.00 -0.00 -0.00 0.00 0.01 0.00 25 1 -0.17 0.14 0.88 -0.00 0.00 0.01 0.00 -0.00 -0.01 26 1 -0.17 0.19 -0.19 -0.00 0.00 -0.00 -0.00 0.00 -0.00 27 1 -0.00 0.02 0.04 -0.00 0.00 0.00 -0.00 0.00 0.01 67 68 69 A A A Frequencies -- 3082.5192 3097.9111 3139.5053 Red. masses -- 1.1066 1.0872 1.0982 Frc consts -- 6.1954 6.1473 6.3775 IR Inten -- 44.4172 43.4210 33.2054 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 3 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 4 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 5 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 6 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 7 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 9 1 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 10 8 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 11 6 0.00 -0.09 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 12 1 -0.08 0.60 0.34 -0.00 0.00 0.00 0.00 -0.00 -0.00 13 1 0.09 0.53 -0.46 -0.00 -0.00 0.00 0.00 0.00 -0.00 14 1 -0.01 -0.02 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 15 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 16 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 17 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 18 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.06 0.04 -0.06 19 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.06 0.02 0.13 20 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.21 0.06 -0.03 21 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.52 -0.55 0.59 22 8 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 23 6 -0.00 0.00 -0.00 0.04 -0.01 0.08 -0.00 0.00 -0.00 24 1 -0.00 -0.00 -0.00 -0.07 -0.36 -0.07 -0.00 -0.01 -0.00 25 1 -0.00 0.00 0.00 0.07 -0.06 -0.35 0.00 -0.00 -0.00 26 1 0.00 -0.00 0.00 -0.46 0.54 -0.47 0.00 -0.00 0.00 27 1 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 70 71 72 A A A Frequencies -- 3149.0571 3156.4538 3175.9920 Red. masses -- 1.1040 1.0996 1.0891 Frc consts -- 6.4502 6.4549 6.4726 IR Inten -- 28.5452 28.2059 14.9886 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 2 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 3 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.03 -0.01 -0.08 4 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.01 5 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 7 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 8 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 9 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.02 10 8 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.00 -0.00 0.00 -0.07 0.01 0.05 -0.00 0.00 0.00 12 1 0.00 -0.00 -0.00 0.01 -0.17 -0.08 0.00 -0.01 -0.00 13 1 0.00 0.00 -0.00 0.01 0.16 -0.12 0.00 0.01 -0.00 14 1 0.00 -0.00 -0.00 0.86 -0.05 -0.42 0.02 -0.00 -0.01 15 1 0.00 0.00 0.00 0.02 0.00 0.03 -0.10 -0.01 -0.13 16 1 0.00 -0.00 -0.00 0.01 -0.00 -0.02 -0.35 0.09 0.91 17 8 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 18 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 19 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 20 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 21 1 0.01 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 22 8 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 23 6 0.00 -0.09 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 24 1 0.18 0.85 0.22 -0.00 -0.00 -0.00 -0.00 0.00 0.00 25 1 -0.01 -0.00 0.10 0.00 0.00 -0.00 -0.00 0.00 0.00 26 1 -0.23 0.25 -0.25 0.00 -0.00 0.00 0.00 -0.00 0.00 27 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.01 73 74 75 A A A Frequencies -- 3205.3718 3220.1226 3225.0555 Red. masses -- 1.0874 1.0947 1.0911 Frc consts -- 6.5828 6.6881 6.6866 IR Inten -- 4.6653 8.1697 11.8296 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.00 -0.01 4 6 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.05 -0.01 -0.07 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 6 6 0.02 -0.01 -0.06 0.02 -0.01 -0.05 -0.00 0.00 0.00 7 6 0.03 0.00 0.04 -0.04 -0.01 -0.05 0.00 0.00 0.01 8 1 -0.40 -0.05 -0.51 0.47 0.06 0.58 -0.05 -0.01 -0.06 9 1 -0.29 0.07 0.69 -0.25 0.06 0.60 0.01 -0.00 -0.03 10 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 1 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 0.01 13 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.01 14 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.02 0.00 0.01 15 1 -0.02 -0.00 -0.02 0.05 0.01 0.06 0.59 0.08 0.77 16 1 0.01 -0.00 -0.03 -0.00 0.00 0.00 -0.06 0.02 0.15 17 8 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 18 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 19 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 20 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 21 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 22 8 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 23 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 25 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 26 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 27 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Molecular mass: 182.09429 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 962.862163 4880.594832 5065.477167 X 0.999993 -0.000439 0.003748 Y 0.000359 0.999771 0.021411 Z -0.003756 -0.021409 0.999764 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08995 0.01775 0.01710 Rotational constants (GHZ): 1.87435 0.36978 0.35628 Zero-point vibrational energy 597324.2 (Joules/Mol) 142.76390 (Kcal/Mol) Warning -- explicit consideration of 20 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 36.18 84.80 132.21 139.97 160.94 (Kelvin) 210.26 255.71 275.25 315.58 356.36 375.70 437.72 459.05 536.23 609.31 661.03 687.29 804.47 821.66 879.68 938.20 1061.08 1143.88 1184.71 1220.01 1263.68 1347.01 1385.72 1425.58 1470.29 1487.55 1553.12 1617.23 1643.54 1654.36 1704.95 1705.28 1715.30 1733.93 1752.56 1753.98 1781.43 1795.30 1863.70 1925.17 1957.28 2001.49 2043.28 2117.07 2152.68 2157.59 2161.21 2175.63 2180.91 2188.03 2208.44 2216.85 2218.33 2254.10 2357.54 2411.59 4187.93 4312.37 4328.78 4351.00 4398.02 4435.06 4457.20 4517.05 4530.79 4541.43 4569.54 4611.82 4633.04 4640.14 Zero-point correction= 0.227509 (Hartree/Particle) Thermal correction to Energy= 0.241029 Thermal correction to Enthalpy= 0.241974 Thermal correction to Gibbs Free Energy= 0.186395 Sum of electronic and zero-point Energies= -614.898885 Sum of electronic and thermal Energies= -614.885365 Sum of electronic and thermal Enthalpies= -614.884420 Sum of electronic and thermal Free Energies= -614.939998 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 151.248 48.943 116.974 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.505 Rotational 0.889 2.981 31.543 Vibrational 149.471 42.981 43.926 Vibration 1 0.593 1.985 6.180 Vibration 2 0.596 1.974 4.492 Vibration 3 0.602 1.955 3.619 Vibration 4 0.603 1.951 3.508 Vibration 5 0.607 1.940 3.236 Vibration 6 0.617 1.907 2.722 Vibration 7 0.628 1.870 2.352 Vibration 8 0.634 1.852 2.215 Vibration 9 0.647 1.812 1.965 Vibration 10 0.661 1.767 1.747 Vibration 11 0.669 1.744 1.654 Vibration 12 0.695 1.666 1.394 Vibration 13 0.705 1.637 1.315 Vibration 14 0.744 1.528 1.069 Vibration 15 0.786 1.419 0.880 Vibration 16 0.817 1.340 0.768 Vibration 17 0.834 1.300 0.716 Vibration 18 0.915 1.120 0.526 Vibration 19 0.927 1.094 0.502 Vibration 20 0.971 1.008 0.430 Q Log10(Q) Ln(Q) Total Bot 0.183699D-85 -85.735893 -197.414190 Total V=0 0.814293D+19 18.910781 43.543682 Vib (Bot) 0.108902D-99 -99.962966 -230.173235 Vib (Bot) 1 0.823664D+01 0.915750 2.108592 Vib (Bot) 2 0.350423D+01 0.544592 1.253970 Vib (Bot) 3 0.223670D+01 0.349608 0.805002 Vib (Bot) 4 0.211069D+01 0.324424 0.747015 Vib (Bot) 5 0.183029D+01 0.262520 0.604475 Vib (Bot) 6 0.138906D+01 0.142720 0.328624 Vib (Bot) 7 0.113100D+01 0.053463 0.123104 Vib (Bot) 8 0.104565D+01 0.019385 0.044635 Vib (Bot) 9 0.902054D+00 -0.044768 -0.103081 Vib (Bot) 10 0.788849D+00 -0.103006 -0.237181 Vib (Bot) 11 0.743407D+00 -0.128773 -0.296511 Vib (Bot) 12 0.623607D+00 -0.205089 -0.472235 Vib (Bot) 13 0.589522D+00 -0.229500 -0.528443 Vib (Bot) 14 0.487584D+00 -0.311950 -0.718292 Vib (Bot) 15 0.413516D+00 -0.383508 -0.883059 Vib (Bot) 16 0.370381D+00 -0.431352 -0.993224 Vib (Bot) 17 0.350808D+00 -0.454931 -1.047517 Vib (Bot) 18 0.278201D+00 -0.555641 -1.279410 Vib (Bot) 19 0.269212D+00 -0.569906 -1.312257 Vib (Bot) 20 0.241350D+00 -0.617352 -1.421505 Vib (V=0) 0.482734D+05 4.683708 10.784636 Vib (V=0) 1 0.875180D+01 0.942097 2.169259 Vib (V=0) 2 0.403972D+01 0.606351 1.396175 Vib (V=0) 3 0.279191D+01 0.445901 1.026725 Vib (V=0) 4 0.266910D+01 0.426366 0.981743 Vib (V=0) 5 0.239736D+01 0.379733 0.874367 Vib (V=0) 6 0.197631D+01 0.295854 0.681229 Vib (V=0) 7 0.173659D+01 0.239698 0.551926 Vib (V=0) 8 0.165904D+01 0.219857 0.506240 Vib (V=0) 9 0.153136D+01 0.185077 0.426155 Vib (V=0) 10 0.143396D+01 0.156537 0.360440 Vib (V=0) 11 0.139591D+01 0.144857 0.333546 Vib (V=0) 12 0.129930D+01 0.113710 0.261828 Vib (V=0) 13 0.127300D+01 0.104830 0.241380 Vib (V=0) 14 0.119838D+01 0.078596 0.180973 Vib (V=0) 15 0.114884D+01 0.060260 0.138754 Vib (V=0) 16 0.112224D+01 0.050085 0.115326 Vib (V=0) 17 0.111079D+01 0.045632 0.105073 Vib (V=0) 18 0.107219D+01 0.030270 0.069699 Vib (V=0) 19 0.106787D+01 0.028518 0.065665 Vib (V=0) 20 0.105520D+01 0.023336 0.053733 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.965825D+08 7.984898 18.385908 Rotational 0.174652D+07 6.242174 14.373137 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021499 -0.000009129 -0.000012780 2 6 -0.000048648 -0.000028235 -0.000000872 3 6 0.000021057 0.000013669 0.000021269 4 6 0.000005826 0.000001265 -0.000023146 5 6 -0.000026133 -0.000004844 -0.000005049 6 6 0.000019244 0.000002287 0.000016863 7 6 0.000014021 0.000014603 -0.000013736 8 1 0.000000435 0.000001595 0.000002726 9 1 -0.000001350 -0.000000561 -0.000002588 10 8 -0.000000025 -0.000004500 0.000003910 11 6 0.000002870 0.000011110 -0.000002101 12 1 -0.000000723 -0.000002035 0.000001774 13 1 -0.000000373 -0.000005613 0.000002467 14 1 -0.000000807 0.000001782 0.000001153 15 1 0.000000325 -0.000002462 0.000000555 16 1 -0.000001635 -0.000001162 -0.000000224 17 8 -0.000006067 0.000016399 0.000001794 18 6 0.000013990 0.000001121 0.000005929 19 1 -0.000004137 -0.000002723 -0.000001851 20 1 -0.000004222 -0.000000236 -0.000001741 21 1 -0.000003751 0.000001968 0.000002342 22 8 -0.000001316 -0.000003196 0.000006258 23 6 -0.000002014 -0.000001952 -0.000007346 24 1 0.000001212 0.000000047 -0.000001818 25 1 0.000000281 -0.000001616 0.000000947 26 1 -0.000001357 0.000003639 0.000000280 27 1 0.000001799 -0.000001221 0.000004985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048648 RMS 0.000010273 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020247 RMS 0.000005219 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00106 0.00361 0.00407 0.00495 0.00769 Eigenvalues --- 0.01061 0.01418 0.01474 0.01738 0.01893 Eigenvalues --- 0.01994 0.02209 0.02395 0.02742 0.02771 Eigenvalues --- 0.03162 0.06945 0.08745 0.09059 0.09071 Eigenvalues --- 0.09087 0.09108 0.09144 0.09169 0.10806 Eigenvalues --- 0.11038 0.11632 0.11970 0.12831 0.13387 Eigenvalues --- 0.13511 0.13573 0.17162 0.18081 0.18314 Eigenvalues --- 0.18510 0.18698 0.18751 0.18990 0.19026 Eigenvalues --- 0.19136 0.19459 0.19935 0.22046 0.22159 Eigenvalues --- 0.22839 0.23906 0.28036 0.29926 0.30618 Eigenvalues --- 0.31874 0.32145 0.32543 0.32898 0.32928 Eigenvalues --- 0.33309 0.33710 0.34425 0.34601 0.34826 Eigenvalues --- 0.35272 0.35692 0.36293 0.36469 0.36774 Eigenvalues --- 0.38005 0.38661 0.39962 0.41011 0.41983 Eigenvalues --- 0.44840 0.46157 0.47613 0.50467 0.53996 Angle between quadratic step and forces= 72.51 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00034867 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85784 0.00000 0.00000 0.00003 0.00003 2.85786 R2 2.69062 -0.00002 0.00000 -0.00008 -0.00008 2.69054 R3 2.63812 0.00000 0.00000 0.00002 0.00002 2.63814 R4 2.09651 -0.00000 0.00000 0.00000 0.00000 2.09651 R5 2.63087 0.00002 0.00000 0.00008 0.00008 2.63096 R6 2.65354 -0.00002 0.00000 -0.00008 -0.00008 2.65346 R7 2.64444 -0.00002 0.00000 -0.00006 -0.00006 2.64438 R8 2.05628 -0.00000 0.00000 -0.00001 -0.00001 2.05627 R9 2.64227 0.00001 0.00000 0.00005 0.00005 2.64232 R10 2.04837 -0.00000 0.00000 0.00000 0.00000 2.04837 R11 2.65589 -0.00002 0.00000 -0.00007 -0.00007 2.65583 R12 2.58011 0.00001 0.00000 0.00002 0.00002 2.58012 R13 2.61928 0.00001 0.00000 0.00005 0.00005 2.61933 R14 2.05162 -0.00000 0.00000 0.00000 0.00000 2.05162 R15 2.05159 -0.00000 0.00000 -0.00000 -0.00000 2.05158 R16 2.67972 0.00001 0.00000 0.00001 0.00001 2.67973 R17 2.07546 0.00000 0.00000 0.00000 0.00000 2.07546 R18 2.07528 -0.00001 0.00000 -0.00002 -0.00002 2.07526 R19 2.06284 0.00000 0.00000 0.00000 0.00000 2.06284 R20 2.67353 0.00000 0.00000 0.00002 0.00002 2.67355 R21 2.08291 -0.00000 0.00000 -0.00001 -0.00001 2.08290 R22 2.07699 -0.00000 0.00000 -0.00002 -0.00002 2.07698 R23 2.06518 -0.00000 0.00000 -0.00001 -0.00001 2.06518 R24 2.68732 0.00001 0.00000 0.00002 0.00002 2.68734 R25 2.06465 -0.00000 0.00000 0.00000 0.00000 2.06465 R26 2.08145 -0.00000 0.00000 -0.00001 -0.00001 2.08145 R27 2.06921 -0.00000 0.00000 -0.00001 -0.00001 2.06920 A1 1.96142 0.00000 0.00000 0.00003 0.00003 1.96145 A2 1.89005 -0.00000 0.00000 -0.00004 -0.00004 1.89001 A3 1.92112 -0.00000 0.00000 -0.00004 -0.00004 1.92108 A4 1.87640 -0.00000 0.00000 -0.00001 -0.00001 1.87639 A5 1.88986 0.00000 0.00000 0.00004 0.00004 1.88990 A6 1.92464 0.00000 0.00000 0.00002 0.00002 1.92466 A7 2.11842 -0.00002 0.00000 -0.00012 -0.00012 2.11831 A8 2.09349 0.00002 0.00000 0.00013 0.00013 2.09362 A9 2.07127 -0.00000 0.00000 -0.00001 -0.00001 2.07126 A10 2.11885 -0.00000 0.00000 -0.00001 -0.00001 2.11884 A11 2.08844 -0.00000 0.00000 -0.00002 -0.00002 2.08843 A12 2.07588 0.00000 0.00000 0.00003 0.00003 2.07591 A13 2.08242 0.00000 0.00000 0.00002 0.00002 2.08244 A14 2.08602 -0.00000 0.00000 0.00001 0.00001 2.08603 A15 2.11474 -0.00000 0.00000 -0.00003 -0.00003 2.11471 A16 2.08968 -0.00000 0.00000 -0.00002 -0.00002 2.08966 A17 2.17671 -0.00000 0.00000 -0.00002 -0.00002 2.17670 A18 2.01678 0.00000 0.00000 0.00004 0.00004 2.01682 A19 2.09727 0.00000 0.00000 0.00001 0.00001 2.09728 A20 2.06639 0.00000 0.00000 0.00004 0.00004 2.06643 A21 2.11953 -0.00000 0.00000 -0.00005 -0.00005 2.11948 A22 2.10686 0.00000 0.00000 0.00001 0.00001 2.10687 A23 2.07894 0.00000 0.00000 0.00002 0.00002 2.07896 A24 2.09738 -0.00000 0.00000 -0.00004 -0.00004 2.09735 A25 2.06358 0.00000 0.00000 0.00000 0.00000 2.06359 A26 1.94803 0.00000 0.00000 0.00000 0.00000 1.94804 A27 1.94776 0.00000 0.00000 0.00001 0.00001 1.94777 A28 1.84901 -0.00000 0.00000 -0.00001 -0.00001 1.84900 A29 1.90400 0.00000 0.00000 0.00002 0.00002 1.90402 A30 1.90672 -0.00000 0.00000 -0.00002 -0.00002 1.90671 A31 1.90711 -0.00000 0.00000 -0.00002 -0.00002 1.90710 A32 1.98897 -0.00000 0.00000 -0.00001 -0.00001 1.98896 A33 1.94771 0.00000 0.00000 -0.00001 -0.00001 1.94770 A34 1.95504 -0.00000 0.00000 -0.00002 -0.00002 1.95502 A35 1.86340 -0.00001 0.00000 -0.00004 -0.00004 1.86336 A36 1.89293 0.00000 0.00000 0.00006 0.00006 1.89299 A37 1.90012 0.00000 0.00000 0.00001 0.00001 1.90012 A38 1.90354 0.00000 0.00000 -0.00000 -0.00000 1.90354 A39 1.99123 0.00001 0.00000 0.00002 0.00002 1.99125 A40 1.85674 0.00000 0.00000 0.00000 0.00000 1.85674 A41 1.93817 -0.00000 0.00000 -0.00000 -0.00000 1.93816 A42 1.94922 0.00000 0.00000 0.00002 0.00002 1.94924 A43 1.90274 -0.00000 0.00000 0.00000 0.00000 1.90274 A44 1.91491 -0.00000 0.00000 -0.00001 -0.00001 1.91490 A45 1.90126 0.00000 0.00000 -0.00001 -0.00001 1.90126 D1 2.20589 0.00000 0.00000 0.00021 0.00021 2.20609 D2 -0.93928 0.00000 0.00000 0.00022 0.00022 -0.93906 D3 -2.00719 -0.00000 0.00000 0.00019 0.00019 -2.00701 D4 1.13083 -0.00000 0.00000 0.00021 0.00021 1.13103 D5 0.09801 -0.00000 0.00000 0.00016 0.00016 0.09817 D6 -3.04716 0.00000 0.00000 0.00018 0.00018 -3.04698 D7 -1.29353 -0.00000 0.00000 0.00012 0.00012 -1.29341 D8 2.91155 0.00000 0.00000 0.00015 0.00015 2.91170 D9 0.83224 -0.00000 0.00000 0.00012 0.00012 0.83235 D10 3.04193 0.00000 0.00000 0.00025 0.00025 3.04218 D11 -1.11798 0.00000 0.00000 0.00026 0.00026 -1.11772 D12 0.93892 0.00000 0.00000 0.00031 0.00031 0.93923 D13 3.13338 0.00000 0.00000 0.00001 0.00001 3.13338 D14 -0.00375 0.00000 0.00000 -0.00002 -0.00002 -0.00377 D15 -0.00469 0.00000 0.00000 -0.00001 -0.00001 -0.00470 D16 3.14137 -0.00000 0.00000 -0.00004 -0.00004 3.14134 D17 -3.13253 -0.00000 0.00000 -0.00002 -0.00002 -3.13255 D18 0.00950 -0.00000 0.00000 -0.00001 -0.00001 0.00949 D19 0.00559 -0.00000 0.00000 -0.00000 -0.00000 0.00558 D20 -3.13557 0.00000 0.00000 0.00001 0.00001 -3.13556 D21 0.00084 -0.00000 0.00000 -0.00005 -0.00005 0.00079 D22 -3.14151 -0.00000 0.00000 -0.00005 -0.00005 -3.14156 D23 3.13800 -0.00000 0.00000 -0.00002 -0.00002 3.13797 D24 -0.00435 -0.00000 0.00000 -0.00003 -0.00003 -0.00438 D25 0.00218 0.00000 0.00000 0.00013 0.00013 0.00231 D26 3.14054 0.00000 0.00000 0.00006 0.00006 3.14060 D27 -3.13864 0.00000 0.00000 0.00013 0.00013 -3.13851 D28 -0.00028 0.00000 0.00000 0.00006 0.00006 -0.00022 D29 -0.00128 -0.00000 0.00000 -0.00014 -0.00014 -0.00142 D30 3.14035 -0.00000 0.00000 -0.00007 -0.00007 3.14028 D31 -3.13993 -0.00000 0.00000 -0.00008 -0.00008 -3.14001 D32 0.00171 -0.00000 0.00000 -0.00001 -0.00001 0.00170 D33 0.00893 0.00000 0.00000 0.00038 0.00038 0.00931 D34 -3.13578 0.00000 0.00000 0.00032 0.00032 -3.13546 D35 -0.00266 0.00000 0.00000 0.00008 0.00008 -0.00258 D36 3.13850 0.00000 0.00000 0.00006 0.00006 3.13856 D37 3.13889 0.00000 0.00000 0.00001 0.00001 3.13890 D38 -0.00314 -0.00000 0.00000 -0.00001 -0.00001 -0.00315 D39 -1.07285 -0.00000 0.00000 -0.00042 -0.00042 -1.07328 D40 1.06273 0.00000 0.00000 -0.00038 -0.00038 1.06235 D41 3.13669 -0.00000 0.00000 -0.00040 -0.00040 3.13629 D42 -1.01422 -0.00000 0.00000 -0.00041 -0.00041 -1.01464 D43 1.11203 0.00000 0.00000 -0.00036 -0.00036 1.11167 D44 -3.08852 -0.00000 0.00000 -0.00040 -0.00040 -3.08892 D45 -3.05689 0.00000 0.00000 0.00053 0.00053 -3.05637 D46 -0.98875 0.00000 0.00000 0.00053 0.00053 -0.98822 D47 1.13731 0.00000 0.00000 0.00053 0.00053 1.13784 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001375 0.001800 YES RMS Displacement 0.000349 0.001200 YES Predicted change in Energy=-1.406446D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5123 -DE/DX = 0.0 ! ! R2 R(1,17) 1.4238 -DE/DX = 0.0 ! ! R3 R(1,22) 1.396 -DE/DX = 0.0 ! ! R4 R(1,27) 1.1094 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3922 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4042 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3994 -DE/DX = 0.0 ! ! R8 R(3,16) 1.0881 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3982 -DE/DX = 0.0 ! ! R10 R(4,15) 1.084 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4054 -DE/DX = 0.0 ! ! R12 R(5,10) 1.3653 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3861 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0857 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0857 -DE/DX = 0.0 ! ! R16 R(10,11) 1.418 -DE/DX = 0.0 ! ! R17 R(11,12) 1.0983 -DE/DX = 0.0 ! ! R18 R(11,13) 1.0982 -DE/DX = 0.0 ! ! R19 R(11,14) 1.0916 -DE/DX = 0.0 ! ! R20 R(17,18) 1.4148 -DE/DX = 0.0 ! ! R21 R(18,19) 1.1022 -DE/DX = 0.0 ! ! R22 R(18,20) 1.0991 -DE/DX = 0.0 ! ! R23 R(18,21) 1.0928 -DE/DX = 0.0 ! ! R24 R(22,23) 1.4221 -DE/DX = 0.0 ! ! R25 R(23,24) 1.0926 -DE/DX = 0.0 ! ! R26 R(23,25) 1.1015 -DE/DX = 0.0 ! ! R27 R(23,26) 1.095 -DE/DX = 0.0 ! ! A1 A(2,1,17) 112.381 -DE/DX = 0.0 ! ! A2 A(2,1,22) 108.2917 -DE/DX = 0.0 ! ! A3 A(2,1,27) 110.0722 -DE/DX = 0.0 ! ! A4 A(17,1,22) 107.5101 -DE/DX = 0.0 ! ! A5 A(17,1,27) 108.2808 -DE/DX = 0.0 ! ! A6 A(22,1,27) 110.2738 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.3765 -DE/DX = 0.0 ! ! A8 A(1,2,7) 119.9482 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.6749 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.4013 -DE/DX = 0.0 ! ! A11 A(2,3,16) 119.659 -DE/DX = 0.0 ! ! A12 A(4,3,16) 118.9392 -DE/DX = 0.0 ! ! A13 A(3,4,5) 119.3141 -DE/DX = 0.0 ! ! A14 A(3,4,15) 119.5201 -DE/DX = 0.0 ! ! A15 A(5,4,15) 121.1657 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.73 -DE/DX = 0.0 ! ! A17 A(4,5,10) 124.7166 -DE/DX = 0.0 ! ! A18 A(6,5,10) 115.5532 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.1645 -DE/DX = 0.0 ! ! A20 A(5,6,9) 118.3954 -DE/DX = 0.0 ! ! A21 A(7,6,9) 121.4401 -DE/DX = 0.0 ! ! A22 A(2,7,6) 120.7144 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.1144 -DE/DX = 0.0 ! ! A24 A(6,7,8) 120.1712 -DE/DX = 0.0 ! ! A25 A(5,10,11) 118.2346 -DE/DX = 0.0 ! ! A26 A(10,11,12) 111.614 -DE/DX = 0.0 ! ! A27 A(10,11,13) 111.5985 -DE/DX = 0.0 ! ! A28 A(10,11,14) 105.9403 -DE/DX = 0.0 ! ! A29 A(12,11,13) 109.0912 -DE/DX = 0.0 ! ! A30 A(12,11,14) 109.2472 -DE/DX = 0.0 ! ! A31 A(13,11,14) 109.2694 -DE/DX = 0.0 ! ! A32 A(1,17,18) 113.9596 -DE/DX = 0.0 ! ! A33 A(17,18,19) 111.5955 -DE/DX = 0.0 ! ! A34 A(17,18,20) 112.0157 -DE/DX = 0.0 ! ! A35 A(17,18,21) 106.7649 -DE/DX = 0.0 ! ! A36 A(19,18,20) 108.4571 -DE/DX = 0.0 ! ! A37 A(19,18,21) 108.8686 -DE/DX = 0.0 ! ! A38 A(20,18,21) 109.0649 -DE/DX = 0.0 ! ! A39 A(1,22,23) 114.0892 -DE/DX = 0.0 ! ! A40 A(22,23,24) 106.3832 -DE/DX = 0.0 ! ! A41 A(22,23,25) 111.0488 -DE/DX = 0.0 ! ! A42 A(22,23,26) 111.6821 -DE/DX = 0.0 ! ! A43 A(24,23,25) 109.0189 -DE/DX = 0.0 ! ! A44 A(24,23,26) 109.7163 -DE/DX = 0.0 ! ! A45 A(25,23,26) 108.9344 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 126.388 -DE/DX = 0.0 ! ! D2 D(17,1,2,7) -53.8167 -DE/DX = 0.0 ! ! D3 D(22,1,2,3) -115.0038 -DE/DX = 0.0 ! ! D4 D(22,1,2,7) 64.7915 -DE/DX = 0.0 ! ! D5 D(27,1,2,3) 5.6156 -DE/DX = 0.0 ! ! D6 D(27,1,2,7) -174.5891 -DE/DX = 0.0 ! ! D7 D(2,1,17,18) -74.114 -DE/DX = 0.0 ! ! D8 D(22,1,17,18) 166.8193 -DE/DX = 0.0 ! ! D9 D(27,1,17,18) 47.6837 -DE/DX = 0.0 ! ! D10 D(2,1,22,23) 174.2898 -DE/DX = 0.0 ! ! D11 D(17,1,22,23) -64.0554 -DE/DX = 0.0 ! ! D12 D(27,1,22,23) 53.7959 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 179.5292 -DE/DX = 0.0 ! ! D14 D(1,2,3,16) -0.2148 -DE/DX = 0.0 ! ! D15 D(7,2,3,4) -0.2686 -DE/DX = 0.0 ! ! D16 D(7,2,3,16) 179.9874 -DE/DX = 0.0 ! ! D17 D(1,2,7,6) -179.4807 -DE/DX = 0.0 ! ! D18 D(1,2,7,8) 0.5441 -DE/DX = 0.0 ! ! D19 D(3,2,7,6) 0.3201 -DE/DX = 0.0 ! ! D20 D(3,2,7,8) -179.6551 -DE/DX = 0.0 ! ! D21 D(2,3,4,5) 0.0483 -DE/DX = 0.0 ! ! D22 D(2,3,4,15) -179.9951 -DE/DX = 0.0 ! ! D23 D(16,3,4,5) 179.7941 -DE/DX = 0.0 ! ! D24 D(16,3,4,15) -0.2493 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) 0.1252 -DE/DX = 0.0 ! ! D26 D(3,4,5,10) 179.9398 -DE/DX = 0.0 ! ! D27 D(15,4,5,6) -179.8307 -DE/DX = 0.0 ! ! D28 D(15,4,5,10) -0.0161 -DE/DX = 0.0 ! ! D29 D(4,5,6,7) -0.0736 -DE/DX = 0.0 ! ! D30 D(4,5,6,9) 179.9289 -DE/DX = 0.0 ! ! D31 D(10,5,6,7) -179.9047 -DE/DX = 0.0 ! ! D32 D(10,5,6,9) 0.0978 -DE/DX = 0.0 ! ! D33 D(4,5,10,11) 0.5116 -DE/DX = 0.0 ! ! D34 D(6,5,10,11) -179.6669 -DE/DX = 0.0 ! ! D35 D(5,6,7,2) -0.1522 -DE/DX = 0.0 ! ! D36 D(5,6,7,8) 179.8227 -DE/DX = 0.0 ! ! D37 D(9,6,7,2) 179.8453 -DE/DX = 0.0 ! ! D38 D(9,6,7,8) -0.1798 -DE/DX = 0.0 ! ! D39 D(5,10,11,12) -61.47 -DE/DX = 0.0 ! ! D40 D(5,10,11,13) 60.8898 -DE/DX = 0.0 ! ! D41 D(5,10,11,14) 179.7191 -DE/DX = 0.0 ! ! D42 D(1,17,18,19) -58.1108 -DE/DX = 0.0 ! ! D43 D(1,17,18,20) 63.7145 -DE/DX = 0.0 ! ! D44 D(1,17,18,21) -176.9594 -DE/DX = 0.0 ! ! D45 D(1,22,23,24) -175.1471 -DE/DX = 0.0 ! ! D46 D(1,22,23,25) -56.651 -DE/DX = 0.0 ! ! D47 D(1,22,23,26) 65.1631 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.102953D+01 0.261681D+01 0.872873D+01 x 0.100647D+01 0.255819D+01 0.853321D+01 y 0.165125D+00 0.419705D+00 0.139999D+01 z 0.140307D+00 0.356624D+00 0.118957D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.115659D+03 0.171388D+02 0.190695D+02 aniso 0.745921D+02 0.110534D+02 0.122986D+02 xx 0.100772D+03 0.149329D+02 0.166151D+02 yx 0.125366D+02 0.185774D+01 0.206701D+01 yy 0.862140D+02 0.127756D+02 0.142148D+02 zx 0.115343D+02 0.170921D+01 0.190175D+01 zy -0.612650D+01 -0.907854D+00 -0.101012D+01 zz 0.159990D+03 0.237080D+02 0.263787D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.28318119 0.29348709 0.12007474 6 -2.41326957 -0.53437741 0.57945295 6 -3.63610720 -0.01944984 2.85124084 6 -6.13722843 -0.76892104 3.27045044 6 -7.43569038 -2.06415494 1.36835558 6 -6.21603998 -2.59934367 -0.92942494 6 -3.73710936 -1.84427041 -1.31076151 1 -2.79300025 -2.26234678 -3.08358019 1 -7.26193282 -3.60900821 -2.37712604 8 -9.87230532 -2.89199266 1.55420469 6 -11.20969387 -2.39734406 3.82303782 1 -10.30205293 -3.29860551 5.45749830 1 -11.38153921 -0.36020805 4.17986006 1 -13.09017939 -3.20330252 3.55940724 1 -7.03342193 -0.33772424 5.06118815 1 -2.63861008 0.99346207 4.33693179 8 1.86469938 -1.74488525 -0.64365879 6 2.50076439 -3.42602090 1.33546970 1 3.46357834 -2.44128379 2.89809683 1 0.83096032 -4.39658580 2.09944876 1 3.78867925 -4.82812896 0.53525104 8 0.28284489 2.07125819 -1.82908075 6 2.68146864 3.19063684 -2.29309609 1 2.37821362 4.64362185 -3.72824450 1 3.43483103 4.08486976 -0.57110805 1 4.05208465 1.80274361 -2.98358540 1 1.08636088 1.13037015 1.86647003 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.102953D+01 0.261681D+01 0.872873D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.102953D+01 0.261681D+01 0.872873D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.115659D+03 0.171388D+02 0.190695D+02 aniso 0.745921D+02 0.110534D+02 0.122986D+02 xx 0.151303D+03 0.224207D+02 0.249464D+02 yx 0.204145D+02 0.302511D+01 0.336589D+01 yy 0.874388D+02 0.129571D+02 0.144167D+02 zx -0.186367D+02 -0.276168D+01 -0.307278D+01 zy 0.544057D+01 0.806210D+00 0.897029D+00 zz 0.108234D+03 0.160387D+02 0.178454D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\Freq\RB3LYP\6-31G(d)\C10H14O3\ZDANOVSKAIA\23-Aug- 2020\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d ) Freq\\4-methoxybenzaldehyde dimethyl acetal C10H14O3\\0,1\C,0.064501 5936,0.1413036543,-0.1627462875\C,0.1358357859,-0.0509782759,1.3355853 64\C,1.170647774,0.4974491163,2.0883201421\C,1.2319041402,0.3280395186 ,3.4760527579\C,0.2332870777,-0.408474516,4.1205354319\C,-0.8137600714 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The theorems and results in mathematical physics are not theorems and results about Nature, but about our description of it. --Gerard 't Hooft Job cpu time: 0 days 0 hours 53 minutes 6.5 seconds. Elapsed time: 0 days 0 hours 4 minutes 26.3 seconds. File lengths (MBytes): RWF= 164 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Sun Aug 23 16:27:29 2020.