Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385055/Gau-117764.inp" -scrdir="/scratch/webmo-1704971/385055/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 117765. 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 15-May-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=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=4,6=6,7=112,11=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; -------------------------------------------------- C11H12O3 nucleophilic acyl substitution product C1 -------------------------------------------------- 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 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 8 A8 3 D7 0 H 6 B10 5 A9 4 D8 0 O 5 B11 6 A10 7 D9 0 C 12 B12 5 A11 6 D10 0 C 13 B13 12 A12 5 D11 0 C 14 B14 13 A13 12 D12 0 H 15 B15 14 A14 13 D13 0 H 15 B16 14 A15 13 D14 0 H 15 B17 14 A16 13 D15 0 H 14 B18 15 A17 16 D16 0 H 14 B19 15 A18 16 D17 0 O 13 B20 14 A19 15 D18 0 H 4 B21 5 A20 6 D19 0 O 2 B22 1 A21 3 D20 0 H 1 B23 2 A22 3 D21 0 H 1 B24 2 A23 3 D22 0 H 1 B25 2 A24 3 D23 0 Variables: B1 1.51517 B2 1.50099 B3 1.39386 B4 1.38822 B5 1.39537 B6 1.39244 B7 1.39832 B8 1.08186 B9 1.08332 B10 1.07708 B11 1.39314 B12 1.37143 B13 1.51481 B14 1.52695 B15 1.09303 B16 1.09518 B17 1.09631 B18 1.09912 B19 1.10033 B20 1.21231 B21 1.08194 B22 1.21524 B23 1.08793 B24 1.09077 B25 1.09562 A1 118.86439 A2 118.05314 A3 120.499 A4 120.68442 A5 118.48226 A6 119.17831 A7 120.66213 A8 119.86622 A9 120.65027 A10 125.89463 A11 125.41246 A12 108.71735 A13 112.91784 A14 109.86321 A15 111.23335 A16 111.28497 A17 111.46127 A18 111.61968 A19 125.80057 A20 120.13375 A21 120.53972 A22 108.72052 A23 111.06759 A24 110.7266 D1 -179.72199 D2 179.68913 D3 -0.16086 D4 0.34741 D5 -0.03196 D6 -179.93014 D7 -179.97293 D8 -179.99546 D9 178.66855 D10 10.56302 D11 179.15312 D12 178.10478 D13 179.44543 D14 -60.50984 D15 59.35914 D16 58.52067 D17 -59.06692 D18 -2.16464 D19 179.78763 D20 -179.94989 D21 179.83708 D22 -59.657 D23 59.59967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5152 estimate D2E/DX2 ! ! R2 R(1,24) 1.0879 estimate D2E/DX2 ! ! R3 R(1,25) 1.0908 estimate D2E/DX2 ! ! R4 R(1,26) 1.0956 estimate D2E/DX2 ! ! R5 R(2,3) 1.501 estimate D2E/DX2 ! ! R6 R(2,23) 1.2152 estimate D2E/DX2 ! ! R7 R(3,4) 1.3939 estimate D2E/DX2 ! ! R8 R(3,8) 1.3983 estimate D2E/DX2 ! ! R9 R(4,5) 1.3882 estimate D2E/DX2 ! ! R10 R(4,22) 1.0819 estimate D2E/DX2 ! ! R11 R(5,6) 1.3954 estimate D2E/DX2 ! ! R12 R(5,12) 1.3931 estimate D2E/DX2 ! ! R13 R(6,7) 1.3924 estimate D2E/DX2 ! ! R14 R(6,11) 1.0771 estimate D2E/DX2 ! ! R15 R(7,8) 1.3881 estimate D2E/DX2 ! ! R16 R(7,10) 1.0833 estimate D2E/DX2 ! ! R17 R(8,9) 1.0819 estimate D2E/DX2 ! ! R18 R(12,13) 1.3714 estimate D2E/DX2 ! ! R19 R(13,14) 1.5148 estimate D2E/DX2 ! ! R20 R(13,21) 1.2123 estimate D2E/DX2 ! ! R21 R(14,15) 1.527 estimate D2E/DX2 ! ! R22 R(14,19) 1.0991 estimate D2E/DX2 ! ! R23 R(14,20) 1.1003 estimate D2E/DX2 ! ! R24 R(15,16) 1.093 estimate D2E/DX2 ! ! R25 R(15,17) 1.0952 estimate D2E/DX2 ! ! R26 R(15,18) 1.0963 estimate D2E/DX2 ! ! A1 A(2,1,24) 108.7205 estimate D2E/DX2 ! ! A2 A(2,1,25) 111.0676 estimate D2E/DX2 ! ! A3 A(2,1,26) 110.7266 estimate D2E/DX2 ! ! A4 A(24,1,25) 109.4669 estimate D2E/DX2 ! ! A5 A(24,1,26) 109.4198 estimate D2E/DX2 ! ! A6 A(25,1,26) 107.4168 estimate D2E/DX2 ! ! A7 A(1,2,3) 118.8644 estimate D2E/DX2 ! ! A8 A(1,2,23) 120.5397 estimate D2E/DX2 ! ! A9 A(3,2,23) 120.5959 estimate D2E/DX2 ! ! A10 A(2,3,4) 118.0531 estimate D2E/DX2 ! ! A11 A(2,3,8) 122.7679 estimate D2E/DX2 ! ! A12 A(4,3,8) 119.1783 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.499 estimate D2E/DX2 ! ! A14 A(3,4,22) 119.3672 estimate D2E/DX2 ! ! A15 A(5,4,22) 120.1337 estimate D2E/DX2 ! ! A16 A(4,5,6) 120.6844 estimate D2E/DX2 ! ! A17 A(4,5,12) 113.4023 estimate D2E/DX2 ! ! A18 A(6,5,12) 125.8946 estimate D2E/DX2 ! ! A19 A(5,6,7) 118.4823 estimate D2E/DX2 ! ! A20 A(5,6,11) 120.6503 estimate D2E/DX2 ! ! A21 A(7,6,11) 120.8666 estimate D2E/DX2 ! ! A22 A(6,7,8) 121.3436 estimate D2E/DX2 ! ! A23 A(6,7,10) 118.79 estimate D2E/DX2 ! ! A24 A(8,7,10) 119.8662 estimate D2E/DX2 ! ! A25 A(3,8,7) 119.8115 estimate D2E/DX2 ! ! A26 A(3,8,9) 120.6621 estimate D2E/DX2 ! ! A27 A(7,8,9) 119.5264 estimate D2E/DX2 ! ! A28 A(5,12,13) 125.4125 estimate D2E/DX2 ! ! A29 A(12,13,14) 108.7173 estimate D2E/DX2 ! ! A30 A(12,13,21) 125.4815 estimate D2E/DX2 ! ! A31 A(14,13,21) 125.8006 estimate D2E/DX2 ! ! A32 A(13,14,15) 112.9178 estimate D2E/DX2 ! ! A33 A(13,14,19) 107.3406 estimate D2E/DX2 ! ! A34 A(13,14,20) 107.6839 estimate D2E/DX2 ! ! A35 A(15,14,19) 111.4613 estimate D2E/DX2 ! ! A36 A(15,14,20) 111.6197 estimate D2E/DX2 ! ! A37 A(19,14,20) 105.4187 estimate D2E/DX2 ! ! A38 A(14,15,16) 109.8632 estimate D2E/DX2 ! ! A39 A(14,15,17) 111.2334 estimate D2E/DX2 ! ! A40 A(14,15,18) 111.285 estimate D2E/DX2 ! ! A41 A(16,15,17) 108.4131 estimate D2E/DX2 ! ! A42 A(16,15,18) 108.4198 estimate D2E/DX2 ! ! A43 A(17,15,18) 107.5222 estimate D2E/DX2 ! ! D1 D(24,1,2,3) 179.8371 estimate D2E/DX2 ! ! D2 D(24,1,2,23) -0.1128 estimate D2E/DX2 ! ! D3 D(25,1,2,3) -59.657 estimate D2E/DX2 ! ! D4 D(25,1,2,23) 120.3931 estimate D2E/DX2 ! ! D5 D(26,1,2,3) 59.5997 estimate D2E/DX2 ! ! D6 D(26,1,2,23) -120.3502 estimate D2E/DX2 ! ! D7 D(1,2,3,4) -179.722 estimate D2E/DX2 ! ! D8 D(1,2,3,8) -0.0116 estimate D2E/DX2 ! ! D9 D(23,2,3,4) 0.2279 estimate D2E/DX2 ! ! D10 D(23,2,3,8) 179.9383 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 179.6891 estimate D2E/DX2 ! ! D12 D(2,3,4,22) -0.2598 estimate D2E/DX2 ! ! D13 D(8,3,4,5) -0.032 estimate D2E/DX2 ! ! D14 D(8,3,4,22) -179.9808 estimate D2E/DX2 ! ! D15 D(2,3,8,7) -179.6764 estimate D2E/DX2 ! ! D16 D(2,3,8,9) 0.3626 estimate D2E/DX2 ! ! D17 D(4,3,8,7) 0.0309 estimate D2E/DX2 ! ! D18 D(4,3,8,9) -179.9301 estimate D2E/DX2 ! ! D19 D(3,4,5,6) -0.1609 estimate D2E/DX2 ! ! D20 D(3,4,5,12) -178.679 estimate D2E/DX2 ! ! D21 D(22,4,5,6) 179.7876 estimate D2E/DX2 ! ! D22 D(22,4,5,12) 1.2695 estimate D2E/DX2 ! ! D23 D(4,5,6,7) 0.3474 estimate D2E/DX2 ! ! D24 D(4,5,6,11) -179.9955 estimate D2E/DX2 ! ! D25 D(12,5,6,7) 178.6685 estimate D2E/DX2 ! ! D26 D(12,5,6,11) -1.6743 estimate D2E/DX2 ! ! D27 D(4,5,12,13) -171.0102 estimate D2E/DX2 ! ! D28 D(6,5,12,13) 10.563 estimate D2E/DX2 ! ! D29 D(5,6,7,8) -0.3507 estimate D2E/DX2 ! ! D30 D(5,6,7,10) 179.7852 estimate D2E/DX2 ! ! D31 D(11,6,7,8) 179.993 estimate D2E/DX2 ! ! D32 D(11,6,7,10) 0.1288 estimate D2E/DX2 ! ! D33 D(6,7,8,3) 0.1643 estimate D2E/DX2 ! ! D34 D(6,7,8,9) -179.8742 estimate D2E/DX2 ! ! D35 D(10,7,8,3) -179.9729 estimate D2E/DX2 ! ! D36 D(10,7,8,9) -0.0115 estimate D2E/DX2 ! ! D37 D(5,12,13,14) 179.1531 estimate D2E/DX2 ! ! D38 D(5,12,13,21) -0.5785 estimate D2E/DX2 ! ! D39 D(12,13,14,15) 178.1048 estimate D2E/DX2 ! ! D40 D(12,13,14,19) -58.6548 estimate D2E/DX2 ! ! D41 D(12,13,14,20) 54.4178 estimate D2E/DX2 ! ! D42 D(21,13,14,15) -2.1646 estimate D2E/DX2 ! ! D43 D(21,13,14,19) 121.0757 estimate D2E/DX2 ! ! D44 D(21,13,14,20) -125.8517 estimate D2E/DX2 ! ! D45 D(13,14,15,16) 179.4454 estimate D2E/DX2 ! ! D46 D(13,14,15,17) -60.5098 estimate D2E/DX2 ! ! D47 D(13,14,15,18) 59.3591 estimate D2E/DX2 ! ! D48 D(19,14,15,16) 58.5207 estimate D2E/DX2 ! ! D49 D(19,14,15,17) 178.5654 estimate D2E/DX2 ! ! D50 D(19,14,15,18) -61.5656 estimate D2E/DX2 ! ! D51 D(20,14,15,16) -59.0669 estimate D2E/DX2 ! ! D52 D(20,14,15,17) 60.9778 estimate D2E/DX2 ! ! D53 D(20,14,15,18) -179.1532 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= 132 maximum allowed number of steps= 156. 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 1.515171 3 6 0 1.314514 0.000000 2.239756 4 6 0 1.294786 -0.005969 3.633463 5 6 0 2.480831 -0.012746 4.354853 6 6 0 3.712786 -0.017078 3.699626 7 6 0 3.724401 -0.007027 2.307273 8 6 0 2.544916 -0.000238 1.575377 9 1 0 2.588237 0.005455 0.494404 10 1 0 4.678129 -0.006773 1.793469 11 1 0 4.632673 -0.022410 4.259881 12 8 0 2.289253 -0.047599 5.734319 13 6 0 3.271875 0.113196 6.677414 14 6 0 2.643864 0.027489 8.053242 15 6 0 3.665315 0.148844 9.181731 16 1 0 3.159103 0.090548 10.148714 17 1 0 4.408945 -0.653609 9.131618 18 1 0 4.204339 1.102076 9.129813 19 1 0 1.880955 0.816313 8.114831 20 1 0 2.089031 -0.921084 8.108897 21 8 0 4.447106 0.298456 6.444607 22 1 0 0.344472 -0.006118 4.150655 23 8 0 -1.046659 -0.000915 2.132678 24 1 0 -1.030368 -0.002930 -0.349173 25 1 0 0.514198 0.878430 -0.392098 26 1 0 0.518544 -0.883826 -0.387750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515171 0.000000 3 C 2.597008 1.500989 0.000000 4 C 3.857273 2.482673 1.393860 0.000000 5 C 5.011929 3.770740 2.415388 1.388220 0.000000 6 C 5.241403 4.307774 2.807708 2.418931 1.395369 7 C 4.381178 3.807708 2.410843 2.767998 2.395638 8 C 2.993060 2.545628 1.398317 2.408024 2.780244 9 H 2.635040 2.782259 2.160707 3.395120 3.861986 10 H 5.010136 4.686404 3.393100 3.851310 3.374736 11 H 6.293548 5.384756 3.884790 3.396198 2.153958 12 O 6.174573 4.800433 3.628271 2.324714 1.393141 13 C 7.436789 6.112834 4.851483 3.631628 2.456807 14 C 8.476171 7.052457 5.963602 4.621210 3.702199 15 C 9.887410 8.498990 7.330719 6.035450 4.972711 16 H 10.629418 9.193813 8.121720 6.777426 5.834342 17 H 10.161321 8.824753 7.582907 6.351940 5.190936 18 H 10.111603 8.767771 7.552387 6.316892 5.197456 19 H 8.369877 6.910852 5.958501 4.593735 3.896745 20 H 8.424171 6.977799 5.991252 4.636570 3.882194 21 O 7.835738 6.645688 5.251951 4.234658 2.886201 22 H 4.164929 2.657908 2.143025 1.081935 2.146106 23 O 2.375671 1.215241 2.363599 2.781141 4.169099 24 H 1.087928 2.130128 3.492997 4.611695 5.869964 25 H 1.090770 2.161877 2.887698 4.194832 5.214920 26 H 1.095621 2.161283 2.884181 4.188477 5.205923 6 7 8 9 10 6 C 0.000000 7 C 1.392437 0.000000 8 C 2.424178 1.388130 0.000000 9 H 3.396846 2.139514 1.081855 0.000000 10 H 2.136686 1.083325 2.144343 2.460765 0.000000 11 H 1.077082 2.153572 3.400851 4.284777 2.466881 12 O 2.483416 3.715634 4.167062 5.248706 4.608546 13 C 3.013071 4.395152 5.154815 6.221622 5.083784 14 C 4.483141 5.846786 6.478680 7.559075 6.582110 15 C 5.484821 6.876478 7.689873 8.755016 7.458983 16 H 6.473708 7.862397 8.595789 9.671548 8.492764 17 H 5.513289 6.889003 7.810140 8.851600 7.371519 18 H 5.566063 6.928744 7.812700 8.853510 7.434781 19 H 4.852235 6.148488 6.623599 7.696015 6.961413 20 H 4.784922 6.096620 6.613825 7.686884 6.886511 21 O 2.858970 4.211075 5.236120 6.240686 4.666864 22 H 3.398395 3.849932 3.387336 4.289847 4.933245 23 O 5.010779 4.774257 3.634556 3.987036 5.734832 24 H 6.236223 5.446517 4.060363 3.715642 6.097365 25 H 5.270209 4.286729 2.960883 2.418597 4.785249 26 H 5.259379 4.278954 2.956480 2.419224 4.777979 11 12 13 14 15 11 H 0.000000 12 O 2.768793 0.000000 13 C 2.777521 1.371434 0.000000 14 C 4.283391 2.347082 1.514809 0.000000 15 C 5.018935 3.717094 2.535285 1.526950 0.000000 16 H 6.071451 4.501401 3.473206 2.158808 1.093026 17 H 4.917549 4.049937 2.811412 2.177683 1.095184 18 H 5.016390 4.064319 2.803860 2.179180 1.096309 19 H 4.809994 2.565130 2.120189 1.099120 2.183513 20 H 4.700282 2.538048 2.125559 1.100331 2.186410 21 O 2.215946 2.297955 1.212307 2.431628 2.850514 22 H 4.289622 2.508363 3.868906 4.529737 6.030235 23 O 6.064673 4.909410 6.270358 6.976664 8.480228 24 H 7.301629 6.930422 8.239885 9.170686 10.625940 25 H 6.278078 6.445257 7.626819 8.751191 10.105446 26 H 6.266464 6.427629 7.647969 8.752018 10.126378 16 17 18 19 20 16 H 0.000000 17 H 1.774925 0.000000 18 H 1.775913 1.767568 0.000000 19 H 2.509398 3.096007 2.551462 0.000000 20 H 2.515811 2.549412 3.099995 1.749823 0.000000 21 O 3.927161 2.850950 2.813374 3.105311 3.133315 22 H 6.626327 6.461360 6.396771 4.330342 4.421350 23 O 9.052825 8.898022 8.817566 6.710063 6.811348 24 H 11.303364 10.949653 10.884593 8.988121 9.061601 25 H 10.896100 10.402758 10.214399 8.616248 8.830927 26 H 10.905918 10.286233 10.397735 8.777273 8.640650 21 22 23 24 25 21 O 0.000000 22 H 4.710264 0.000000 23 O 6.990266 2.451021 0.000000 24 H 8.732067 4.705173 2.481905 0.000000 25 H 7.908519 4.631181 3.095806 1.778853 0.000000 26 H 7.969473 4.625775 3.095473 1.782300 1.762266 26 26 H 0.000000 Stoichiometry C11H12O3 Framework group C1[X(C11H12O3)] Deg. of freedom 72 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 -4.717714 -0.268704 0.046844 2 6 0 -3.334633 -0.887189 0.029344 3 6 0 -2.136910 0.016971 -0.001032 4 6 0 -0.872857 -0.570004 -0.022766 5 6 0 0.269419 0.218118 -0.057730 6 6 0 0.173861 1.610103 -0.075119 7 6 0 -1.092195 2.189163 -0.049182 8 6 0 -2.241384 1.411317 -0.014195 9 1 0 -3.210346 1.892170 0.003256 10 1 0 -1.172092 3.269493 -0.058961 11 1 0 1.060485 2.221056 -0.102320 12 8 0 1.449858 -0.520220 -0.105301 13 6 0 2.714428 -0.006516 0.028118 14 6 0 3.712603 -1.142299 -0.062947 15 6 0 5.161562 -0.669244 0.028247 16 1 0 5.836704 -1.526665 -0.032730 17 1 0 5.405266 0.021540 -0.785911 18 1 0 5.350649 -0.145937 0.972858 19 1 0 3.471273 -1.855510 0.737774 20 1 0 3.520559 -1.681513 -1.002679 21 8 0 2.984617 1.163263 0.196353 22 1 0 -0.788472 -1.648599 -0.012978 23 8 0 -3.198000 -2.094687 0.038820 24 1 0 -5.456876 -1.066758 0.065198 25 1 0 -4.850579 0.370011 0.921012 26 1 0 -4.875459 0.353576 -0.841002 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7921042 0.3029579 0.2606969 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 478 symmetry adapted cartesian basis functions of A symmetry. There are 450 symmetry adapted basis functions of A symmetry. 450 basis functions, 684 primitive gaussians, 478 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 830.5604661360 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 450 RedAO= T EigKep= 1.66D-06 NBF= 450 NBsUse= 449 1.00D-06 EigRej= 7.63D-07 NBFU= 449 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. SCF Done: E(RB3LYP) = -652.286154107 A.U. after 15 cycles NFock= 15 Conv=0.40D-08 -V/T= 2.0042 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.19442 -19.13111 -19.11776 -10.32219 -10.26999 Alpha occ. eigenvalues -- -10.25709 -10.19829 -10.19815 -10.19370 -10.19293 Alpha occ. eigenvalues -- -10.19205 -10.18992 -10.17990 -10.17263 -1.12569 Alpha occ. eigenvalues -- -1.05231 -1.04591 -0.88188 -0.80851 -0.78523 Alpha occ. eigenvalues -- -0.77250 -0.74484 -0.69251 -0.65274 -0.62525 Alpha occ. eigenvalues -- -0.60383 -0.53707 -0.52524 -0.51237 -0.50561 Alpha occ. eigenvalues -- -0.49943 -0.47567 -0.47020 -0.45637 -0.44986 Alpha occ. eigenvalues -- -0.44593 -0.43446 -0.40906 -0.40466 -0.39918 Alpha occ. eigenvalues -- -0.39651 -0.38578 -0.38087 -0.37449 -0.36449 Alpha occ. eigenvalues -- -0.36248 -0.35052 -0.29507 -0.27492 -0.26429 Alpha occ. eigenvalues -- -0.26042 Alpha virt. eigenvalues -- -0.07287 -0.03724 -0.00864 -0.00447 0.00110 Alpha virt. eigenvalues -- 0.01833 0.02247 0.02538 0.03250 0.03696 Alpha virt. eigenvalues -- 0.04205 0.04311 0.04544 0.05390 0.06400 Alpha virt. eigenvalues -- 0.06729 0.06836 0.07334 0.08142 0.08370 Alpha virt. eigenvalues -- 0.09048 0.09371 0.09608 0.10481 0.10950 Alpha virt. eigenvalues -- 0.11113 0.12210 0.12916 0.13463 0.13589 Alpha virt. eigenvalues -- 0.13921 0.14599 0.15083 0.15910 0.16194 Alpha virt. eigenvalues -- 0.16995 0.17230 0.17288 0.17658 0.17938 Alpha virt. eigenvalues -- 0.18985 0.19141 0.19401 0.19983 0.20551 Alpha virt. eigenvalues -- 0.20907 0.21200 0.21359 0.22159 0.22531 Alpha virt. eigenvalues -- 0.22794 0.23283 0.23571 0.24048 0.24392 Alpha virt. eigenvalues -- 0.24827 0.25137 0.26260 0.26420 0.27547 Alpha virt. eigenvalues -- 0.27825 0.28299 0.28723 0.28931 0.29261 Alpha virt. eigenvalues -- 0.29547 0.30281 0.30775 0.31153 0.32521 Alpha virt. eigenvalues -- 0.32653 0.33142 0.33362 0.34243 0.35652 Alpha virt. eigenvalues -- 0.36837 0.37584 0.38420 0.38951 0.40116 Alpha virt. eigenvalues -- 0.41079 0.41353 0.41690 0.43073 0.45816 Alpha virt. eigenvalues -- 0.46354 0.46483 0.47882 0.48500 0.48977 Alpha virt. eigenvalues -- 0.50221 0.51209 0.51667 0.52196 0.52742 Alpha virt. eigenvalues -- 0.53575 0.54272 0.54860 0.55422 0.55718 Alpha virt. eigenvalues -- 0.55882 0.56920 0.57764 0.58550 0.58870 Alpha virt. eigenvalues -- 0.60214 0.60425 0.61204 0.61922 0.63070 Alpha virt. eigenvalues -- 0.64041 0.64151 0.65217 0.65322 0.66021 Alpha virt. eigenvalues -- 0.67051 0.67722 0.68238 0.68761 0.69730 Alpha virt. eigenvalues -- 0.70599 0.70830 0.71146 0.71918 0.72213 Alpha virt. eigenvalues -- 0.72883 0.74279 0.75331 0.76349 0.77106 Alpha virt. eigenvalues -- 0.78052 0.79579 0.80414 0.81305 0.83088 Alpha virt. eigenvalues -- 0.83275 0.83820 0.84133 0.84759 0.85136 Alpha virt. eigenvalues -- 0.86113 0.87226 0.88153 0.90357 0.90740 Alpha virt. eigenvalues -- 0.91833 0.92984 0.94983 0.97043 0.99135 Alpha virt. eigenvalues -- 1.00098 1.00990 1.01170 1.03358 1.04861 Alpha virt. eigenvalues -- 1.05719 1.07035 1.07792 1.09746 1.11101 Alpha virt. eigenvalues -- 1.11258 1.11864 1.12442 1.13325 1.14088 Alpha virt. eigenvalues -- 1.14645 1.15484 1.16551 1.18012 1.19571 Alpha virt. eigenvalues -- 1.19894 1.20177 1.20596 1.21401 1.22805 Alpha virt. eigenvalues -- 1.23054 1.24684 1.26914 1.27976 1.29543 Alpha virt. eigenvalues -- 1.30418 1.31255 1.31769 1.32932 1.33729 Alpha virt. eigenvalues -- 1.34633 1.35996 1.36291 1.37700 1.39792 Alpha virt. eigenvalues -- 1.40876 1.44135 1.44970 1.45978 1.46221 Alpha virt. eigenvalues -- 1.50372 1.52533 1.52858 1.56574 1.59194 Alpha virt. eigenvalues -- 1.61332 1.61988 1.62491 1.63864 1.67612 Alpha virt. eigenvalues -- 1.68898 1.69531 1.70325 1.71494 1.72434 Alpha virt. eigenvalues -- 1.72946 1.75688 1.76628 1.78418 1.80225 Alpha virt. eigenvalues -- 1.81205 1.83130 1.83825 1.86928 1.91577 Alpha virt. eigenvalues -- 1.92297 1.94109 1.95189 1.96809 1.97382 Alpha virt. eigenvalues -- 1.98273 2.00951 2.03699 2.06506 2.09400 Alpha virt. eigenvalues -- 2.11930 2.15795 2.17078 2.20557 2.20799 Alpha virt. eigenvalues -- 2.24036 2.24792 2.27312 2.27563 2.29145 Alpha virt. eigenvalues -- 2.30677 2.33918 2.34176 2.36298 2.37420 Alpha virt. eigenvalues -- 2.39169 2.41948 2.42906 2.45079 2.48550 Alpha virt. eigenvalues -- 2.52161 2.52995 2.56900 2.59942 2.61540 Alpha virt. eigenvalues -- 2.62527 2.63104 2.64898 2.65290 2.65863 Alpha virt. eigenvalues -- 2.69915 2.71661 2.74082 2.75586 2.76807 Alpha virt. eigenvalues -- 2.77409 2.78889 2.79881 2.82661 2.83409 Alpha virt. eigenvalues -- 2.85205 2.85871 2.87107 2.87494 2.91776 Alpha virt. eigenvalues -- 2.92364 2.95681 2.95961 3.00151 3.03572 Alpha virt. eigenvalues -- 3.06751 3.08147 3.09906 3.12807 3.13658 Alpha virt. eigenvalues -- 3.19191 3.20712 3.21219 3.22094 3.25328 Alpha virt. eigenvalues -- 3.26511 3.26906 3.28013 3.29178 3.29873 Alpha virt. eigenvalues -- 3.30841 3.32317 3.33763 3.34797 3.35878 Alpha virt. eigenvalues -- 3.36106 3.38198 3.40407 3.41459 3.41884 Alpha virt. eigenvalues -- 3.43545 3.44189 3.45084 3.46323 3.46374 Alpha virt. eigenvalues -- 3.48345 3.49386 3.51987 3.53411 3.53603 Alpha virt. eigenvalues -- 3.55533 3.56541 3.57501 3.58151 3.60173 Alpha virt. eigenvalues -- 3.60708 3.61320 3.62272 3.64138 3.64668 Alpha virt. eigenvalues -- 3.68463 3.69109 3.69927 3.71757 3.72349 Alpha virt. eigenvalues -- 3.76403 3.77611 3.79298 3.82604 3.83134 Alpha virt. eigenvalues -- 3.86811 3.91122 3.92650 3.93043 3.96502 Alpha virt. eigenvalues -- 4.00391 4.04871 4.11132 4.11971 4.13328 Alpha virt. eigenvalues -- 4.18671 4.19034 4.20888 4.21278 4.23403 Alpha virt. eigenvalues -- 4.29752 4.35065 4.38511 4.47425 4.52514 Alpha virt. eigenvalues -- 4.58318 4.65556 4.80754 4.90327 5.01374 Alpha virt. eigenvalues -- 5.06629 5.07626 5.26217 5.29274 5.39523 Alpha virt. eigenvalues -- 5.49302 5.89220 6.05488 6.14208 6.77091 Alpha virt. eigenvalues -- 6.81406 6.87834 6.89621 6.89795 6.97766 Alpha virt. eigenvalues -- 7.04458 7.04978 7.11975 7.22492 7.25061 Alpha virt. eigenvalues -- 7.27391 7.29795 7.54347 7.55676 23.68983 Alpha virt. eigenvalues -- 23.89845 23.93988 24.00495 24.02046 24.02775 Alpha virt. eigenvalues -- 24.07983 24.08875 24.13999 24.18451 24.21064 Alpha virt. eigenvalues -- 49.99403 50.03645 50.05159 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.908866 -0.694414 0.373060 -0.077559 -0.009109 -0.040436 2 C -0.694414 6.896421 -1.402801 -0.163929 0.039126 0.272608 3 C 0.373060 -1.402801 8.645301 0.026462 -0.646816 -1.352515 4 C -0.077559 -0.163929 0.026462 6.443640 0.377125 -0.374200 5 C -0.009109 0.039126 -0.646816 0.377125 9.082709 -0.558428 6 C -0.040436 0.272608 -1.352515 -0.374200 -0.558428 8.970585 7 C -0.128882 0.292807 0.479135 -0.591594 -0.662031 -1.701227 8 C 0.007141 0.281423 -0.527817 -0.156226 -1.254958 0.190063 9 H -0.018688 0.008740 -0.106010 0.006555 0.009259 0.028282 10 H 0.001957 -0.002097 0.020361 0.003284 0.009371 -0.071529 11 H 0.000290 0.000953 -0.000887 0.000092 -0.141456 0.488039 12 O -0.001629 0.004454 -0.040484 -0.014338 -0.181628 0.067125 13 C 0.007423 -0.040773 -0.140568 0.129854 -0.596614 0.090205 14 C -0.000194 -0.003448 0.039776 0.064894 0.203564 -0.229307 15 C 0.000151 0.000115 -0.015979 -0.011237 -0.115754 0.045859 16 H -0.000000 0.000005 0.000123 0.000024 0.002202 -0.000138 17 H -0.000000 -0.000002 -0.000022 -0.000117 0.002877 -0.001664 18 H -0.000000 -0.000000 0.000021 -0.000363 0.001596 0.000841 19 H 0.000001 -0.000017 -0.001264 -0.004493 -0.001659 0.008040 20 H -0.000005 0.000049 -0.001024 -0.010196 0.011753 0.006401 21 O -0.000013 0.000003 -0.003941 0.004744 -0.189256 0.038601 22 H 0.002680 -0.018194 -0.085712 0.425382 -0.015428 0.019020 23 O 0.012771 0.168143 -0.047893 0.133763 0.091695 -0.019624 24 H 0.427987 -0.019927 -0.024877 0.004750 0.000498 -0.000509 25 H 0.383591 -0.029813 -0.002118 0.005234 0.002212 0.001718 26 H 0.375271 0.003429 -0.027335 0.005460 0.000107 0.000003 7 8 9 10 11 12 1 C -0.128882 0.007141 -0.018688 0.001957 0.000290 -0.001629 2 C 0.292807 0.281423 0.008740 -0.002097 0.000953 0.004454 3 C 0.479135 -0.527817 -0.106010 0.020361 -0.000887 -0.040484 4 C -0.591594 -0.156226 0.006555 0.003284 0.000092 -0.014338 5 C -0.662031 -1.254958 0.009259 0.009371 -0.141456 -0.181628 6 C -1.701227 0.190063 0.028282 -0.071529 0.488039 0.067125 7 C 9.215317 -0.740095 -0.023090 0.402355 -0.042582 -0.034451 8 C -0.740095 8.547873 0.423761 -0.029483 0.034565 0.013150 9 H -0.023090 0.423761 0.581603 -0.005723 -0.000357 0.000232 10 H 0.402355 -0.029483 -0.005723 0.582806 -0.004805 -0.000423 11 H -0.042582 0.034565 -0.000357 -0.004805 0.514273 -0.007019 12 O -0.034451 0.013150 0.000232 -0.000423 -0.007019 8.557261 13 C -0.002860 0.134982 0.000106 0.001916 0.020761 0.354304 14 C -0.068750 0.000615 0.000015 -0.000007 -0.001108 -0.217304 15 C 0.015654 0.004516 0.000001 0.000026 0.000161 0.023009 16 H -0.000109 -0.000017 0.000000 -0.000000 -0.000001 -0.000617 17 H -0.000330 0.000012 -0.000000 0.000000 0.000001 -0.000353 18 H 0.000354 -0.000014 -0.000000 0.000000 -0.000007 -0.000660 19 H 0.000471 0.000176 -0.000000 0.000000 0.000015 0.002542 20 H 0.000663 -0.000247 -0.000000 0.000000 -0.000002 0.000013 21 O 0.077609 0.007617 0.000014 -0.000060 -0.009220 -0.041831 22 H 0.002825 0.010460 -0.000358 0.000091 -0.000217 0.005610 23 O -0.008208 -0.171792 0.000329 0.000015 0.000009 -0.000957 24 H 0.001305 -0.008909 0.000152 -0.000002 -0.000000 0.000001 25 H 0.007549 -0.003215 -0.000808 -0.000009 0.000000 0.000005 26 H 0.016007 -0.008610 -0.000854 -0.000009 -0.000000 0.000002 13 14 15 16 17 18 1 C 0.007423 -0.000194 0.000151 -0.000000 -0.000000 -0.000000 2 C -0.040773 -0.003448 0.000115 0.000005 -0.000002 -0.000000 3 C -0.140568 0.039776 -0.015979 0.000123 -0.000022 0.000021 4 C 0.129854 0.064894 -0.011237 0.000024 -0.000117 -0.000363 5 C -0.596614 0.203564 -0.115754 0.002202 0.002877 0.001596 6 C 0.090205 -0.229307 0.045859 -0.000138 -0.001664 0.000841 7 C -0.002860 -0.068750 0.015654 -0.000109 -0.000330 0.000354 8 C 0.134982 0.000615 0.004516 -0.000017 0.000012 -0.000014 9 H 0.000106 0.000015 0.000001 0.000000 -0.000000 -0.000000 10 H 0.001916 -0.000007 0.000026 -0.000000 0.000000 0.000000 11 H 0.020761 -0.001108 0.000161 -0.000001 0.000001 -0.000007 12 O 0.354304 -0.217304 0.023009 -0.000617 -0.000353 -0.000660 13 C 5.217323 -0.153017 0.031511 0.025375 -0.012848 0.011645 14 C -0.153017 5.638615 0.146391 -0.042604 -0.038751 -0.065964 15 C 0.031511 0.146391 5.238627 0.388383 0.425466 0.428856 16 H 0.025375 -0.042604 0.388383 0.572216 -0.028673 -0.028767 17 H -0.012848 -0.038751 0.425466 -0.028673 0.550964 -0.028613 18 H 0.011645 -0.065964 0.428856 -0.028767 -0.028613 0.546963 19 H -0.026865 0.414156 -0.040558 -0.004760 0.006711 -0.005352 20 H -0.020801 0.404884 -0.040182 -0.004589 -0.005546 0.006629 21 O 0.392733 0.063741 -0.036929 0.001046 -0.001306 -0.000790 22 H 0.004935 -0.003606 0.000311 -0.000000 0.000000 -0.000000 23 O 0.002764 0.000318 0.000035 0.000000 -0.000000 -0.000000 24 H -0.000012 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 25 H 0.000045 0.000001 -0.000000 0.000000 -0.000000 0.000000 26 H -0.000084 -0.000001 -0.000000 0.000000 -0.000000 -0.000000 19 20 21 22 23 24 1 C 0.000001 -0.000005 -0.000013 0.002680 0.012771 0.427987 2 C -0.000017 0.000049 0.000003 -0.018194 0.168143 -0.019927 3 C -0.001264 -0.001024 -0.003941 -0.085712 -0.047893 -0.024877 4 C -0.004493 -0.010196 0.004744 0.425382 0.133763 0.004750 5 C -0.001659 0.011753 -0.189256 -0.015428 0.091695 0.000498 6 C 0.008040 0.006401 0.038601 0.019020 -0.019624 -0.000509 7 C 0.000471 0.000663 0.077609 0.002825 -0.008208 0.001305 8 C 0.000176 -0.000247 0.007617 0.010460 -0.171792 -0.008909 9 H -0.000000 -0.000000 0.000014 -0.000358 0.000329 0.000152 10 H 0.000000 0.000000 -0.000060 0.000091 0.000015 -0.000002 11 H 0.000015 -0.000002 -0.009220 -0.000217 0.000009 -0.000000 12 O 0.002542 0.000013 -0.041831 0.005610 -0.000957 0.000001 13 C -0.026865 -0.020801 0.392733 0.004935 0.002764 -0.000012 14 C 0.414156 0.404884 0.063741 -0.003606 0.000318 -0.000000 15 C -0.040558 -0.040182 -0.036929 0.000311 0.000035 -0.000000 16 H -0.004760 -0.004589 0.001046 -0.000000 0.000000 -0.000000 17 H 0.006711 -0.005546 -0.001306 0.000000 -0.000000 -0.000000 18 H -0.005352 0.006629 -0.000790 -0.000000 -0.000000 -0.000000 19 H 0.556789 -0.034395 -0.002109 0.000016 -0.000001 0.000000 20 H -0.034395 0.555849 -0.001097 0.000020 -0.000001 -0.000000 21 O -0.002109 -0.001097 8.121767 0.000035 -0.000017 0.000000 22 H 0.000016 0.000020 0.000035 0.507668 0.009287 -0.000031 23 O -0.000001 -0.000001 -0.000017 0.009287 8.290345 0.003644 24 H 0.000000 -0.000000 0.000000 -0.000031 0.003644 0.506971 25 H -0.000000 0.000000 -0.000000 -0.000005 0.002354 -0.021392 26 H 0.000000 -0.000000 0.000000 -0.000002 0.002086 -0.021461 25 26 1 C 0.383591 0.375271 2 C -0.029813 0.003429 3 C -0.002118 -0.027335 4 C 0.005234 0.005460 5 C 0.002212 0.000107 6 C 0.001718 0.000003 7 C 0.007549 0.016007 8 C -0.003215 -0.008610 9 H -0.000808 -0.000854 10 H -0.000009 -0.000009 11 H 0.000000 -0.000000 12 O 0.000005 0.000002 13 C 0.000045 -0.000084 14 C 0.000001 -0.000001 15 C -0.000000 -0.000000 16 H 0.000000 0.000000 17 H -0.000000 -0.000000 18 H 0.000000 -0.000000 19 H -0.000000 0.000000 20 H 0.000000 -0.000000 21 O -0.000000 0.000000 22 H -0.000005 -0.000002 23 O 0.002354 0.002086 24 H -0.021392 -0.021461 25 H 0.547211 -0.033533 26 H -0.033533 0.548825 Mulliken charges: 1 1 C -0.530260 2 C 0.407137 3 C 0.843820 4 C -0.227013 5 C 0.539042 6 C 0.122188 7 C -0.507843 8 C -0.754970 9 H 0.096839 10 H 0.091965 11 H 0.148499 12 O -0.486014 13 C 0.568562 14 C -0.152911 15 C -0.488432 16 H 0.120903 17 H 0.132194 18 H 0.133625 19 H 0.132557 20 H 0.131823 21 O -0.421340 22 H 0.135212 23 O -0.469065 24 H 0.151811 25 H 0.140972 26 H 0.140699 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.096778 2 C 0.407137 3 C 0.843820 4 C -0.091801 5 C 0.539042 6 C 0.270687 7 C -0.415878 8 C -0.658131 12 O -0.486014 13 C 0.568562 14 C 0.111469 15 C -0.101710 21 O -0.421340 23 O -0.469065 Electronic spatial extent (au): = 4084.4522 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0702 Y= 1.3588 Z= -0.2932 Tot= 1.3919 Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.4162 YY= -86.7093 ZZ= -83.2644 XY= -17.3523 XZ= -1.0843 YZ= -0.6286 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.7138 YY= -5.5794 ZZ= -2.1344 XY= -17.3523 XZ= -1.0843 YZ= -0.6286 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -10.9821 YYY= 20.0501 ZZZ= 0.7524 XYY= 19.7666 XXY= -0.3648 XXZ= -3.1286 XZZ= 6.6961 YZZ= -6.3200 YYZ= -1.0919 XYZ= -2.3691 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4298.0922 YYYY= -806.0206 ZZZZ= -111.3606 XXXY= -161.3975 XXXZ= -12.8833 YYYX= -62.4197 YYYZ= -0.8319 ZZZX= 0.2416 ZZZY= 1.6177 XXYY= -969.8533 XXZZ= -767.5334 YYZZ= -160.5803 XXYZ= -3.5983 YYXZ= -1.2946 ZZXY= 10.6078 N-N= 8.305604661360D+02 E-N=-3.183237722195D+03 KE= 6.495822212174D+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 0.000015893 -0.002586603 -0.000000310 2 6 -0.000018434 0.000365916 -0.000006299 3 6 0.000033853 -0.000217578 -0.000115575 4 6 0.000348102 0.000301214 0.000376785 5 6 -0.000772998 -0.000258230 -0.000431531 6 6 -0.000345620 -0.000029841 0.000297087 7 6 0.000006939 -0.000183881 -0.000016772 8 6 0.000109744 0.000229988 0.000147434 9 1 0.000091310 -0.000018043 0.000079216 10 1 -0.000055697 -0.000043673 -0.000055627 11 1 -0.000091401 0.000075157 -0.000033612 12 8 0.005682678 0.000742202 0.001811879 13 6 0.010726667 0.001823117 -0.003447773 14 6 0.000045104 -0.000612213 -0.000086494 15 6 0.001281104 0.000730501 0.000037041 16 1 0.000910118 0.000072786 -0.000701318 17 1 -0.002028603 0.002140717 0.000117807 18 1 -0.001958143 -0.003243128 0.000053932 19 1 0.002148897 -0.002090130 -0.000291033 20 1 0.002196920 0.003384169 -0.000409890 21 8 -0.018559734 -0.002833069 0.002547209 22 1 0.000032182 -0.000125653 0.000025903 23 8 0.000126491 -0.000032914 0.000044318 24 1 0.000138018 -0.000011514 0.000045257 25 1 0.000714399 0.001137005 -0.000373795 26 1 -0.000777789 0.001283698 0.000386160 ------------------------------------------------------------------- Cartesian Forces: Max 0.018559734 RMS 0.002751945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018914090 RMS 0.001964618 Search for a local minimum. Step number 1 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00409 0.00565 0.00570 0.00640 0.00753 Eigenvalues --- 0.00943 0.01711 0.01783 0.02070 0.02118 Eigenvalues --- 0.02143 0.02167 0.02178 0.02187 0.02211 Eigenvalues --- 0.02217 0.02220 0.04000 0.05213 0.05533 Eigenvalues --- 0.05646 0.07204 0.07365 0.09612 0.12909 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21884 0.22000 0.23481 0.23491 0.24990 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.29707 0.30836 0.30872 0.32274 Eigenvalues --- 0.33646 0.33780 0.34094 0.34171 0.34220 Eigenvalues --- 0.34465 0.34724 0.35053 0.35596 0.35762 Eigenvalues --- 0.35771 0.36349 0.42377 0.42765 0.46140 Eigenvalues --- 0.46754 0.46776 0.46979 0.47638 0.50702 Eigenvalues --- 0.97523 0.98875 RFO step: Lambda=-7.25406285D-04 EMin= 4.09446618D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02362583 RMS(Int)= 0.00025402 Iteration 2 RMS(Cart)= 0.00034927 RMS(Int)= 0.00000235 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000234 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86326 -0.00006 0.00000 -0.00019 -0.00019 2.86307 R2 2.05589 -0.00015 0.00000 -0.00041 -0.00041 2.05547 R3 2.06126 0.00139 0.00000 0.00398 0.00398 2.06524 R4 2.07042 -0.00154 0.00000 -0.00450 -0.00450 2.06593 R5 2.83646 -0.00022 0.00000 -0.00068 -0.00068 2.83578 R6 2.29647 -0.00009 0.00000 -0.00009 -0.00009 2.29638 R7 2.63401 0.00008 0.00000 0.00020 0.00020 2.63421 R8 2.64244 -0.00002 0.00000 0.00002 0.00002 2.64245 R9 2.62336 -0.00065 0.00000 -0.00138 -0.00138 2.62197 R10 2.04456 -0.00002 0.00000 -0.00004 -0.00004 2.04452 R11 2.63687 -0.00043 0.00000 -0.00098 -0.00098 2.63589 R12 2.63265 -0.00043 0.00000 -0.00092 -0.00092 2.63174 R13 2.63133 -0.00021 0.00000 -0.00047 -0.00048 2.63085 R14 2.03539 -0.00010 0.00000 -0.00026 -0.00026 2.03513 R15 2.62318 -0.00036 0.00000 -0.00074 -0.00074 2.62245 R16 2.04719 -0.00002 0.00000 -0.00006 -0.00006 2.04712 R17 2.04441 -0.00008 0.00000 -0.00021 -0.00021 2.04420 R18 2.59163 -0.00532 0.00000 -0.01049 -0.01049 2.58115 R19 2.86257 -0.00226 0.00000 -0.00731 -0.00731 2.85527 R20 2.29093 -0.01891 0.00000 -0.01912 -0.01912 2.27181 R21 2.88552 -0.00159 0.00000 -0.00533 -0.00533 2.88018 R22 2.07704 -0.00301 0.00000 -0.00889 -0.00889 2.06815 R23 2.07932 -0.00405 0.00000 -0.01200 -0.01200 2.06732 R24 2.06552 -0.00105 0.00000 -0.00303 -0.00303 2.06249 R25 2.06960 -0.00295 0.00000 -0.00861 -0.00861 2.06099 R26 2.07172 -0.00379 0.00000 -0.01108 -0.01108 2.06065 A1 1.89753 -0.00000 0.00000 -0.00001 -0.00002 1.89752 A2 1.93850 -0.00025 0.00000 -0.00170 -0.00170 1.93679 A3 1.93254 0.00029 0.00000 0.00196 0.00196 1.93450 A4 1.91056 0.00008 0.00000 0.00021 0.00021 1.91077 A5 1.90974 -0.00009 0.00000 -0.00027 -0.00028 1.90946 A6 1.87478 -0.00003 0.00000 -0.00018 -0.00018 1.87460 A7 2.07458 -0.00008 0.00000 -0.00031 -0.00031 2.07427 A8 2.10381 0.00016 0.00000 0.00062 0.00062 2.10444 A9 2.10479 -0.00008 0.00000 -0.00032 -0.00032 2.10448 A10 2.06042 -0.00001 0.00000 -0.00013 -0.00013 2.06029 A11 2.14270 -0.00004 0.00000 -0.00025 -0.00025 2.14245 A12 2.08005 0.00006 0.00000 0.00040 0.00039 2.08045 A13 2.10310 -0.00024 0.00000 -0.00108 -0.00107 2.10203 A14 2.08335 0.00016 0.00000 0.00079 0.00078 2.08414 A15 2.09673 0.00008 0.00000 0.00029 0.00029 2.09702 A16 2.10634 0.00022 0.00000 0.00082 0.00082 2.10716 A17 1.97924 0.00060 0.00000 0.00251 0.00250 1.98174 A18 2.19728 -0.00083 0.00000 -0.00320 -0.00320 2.19408 A19 2.06791 0.00014 0.00000 0.00049 0.00049 2.06839 A20 2.10574 -0.00009 0.00000 -0.00036 -0.00036 2.10539 A21 2.10952 -0.00005 0.00000 -0.00013 -0.00013 2.10939 A22 2.11785 -0.00018 0.00000 -0.00079 -0.00079 2.11705 A23 2.07328 0.00017 0.00000 0.00088 0.00088 2.07415 A24 2.09206 0.00001 0.00000 -0.00008 -0.00008 2.09198 A25 2.09110 0.00000 0.00000 0.00018 0.00018 2.09128 A26 2.10595 0.00010 0.00000 0.00051 0.00051 2.10646 A27 2.08613 -0.00010 0.00000 -0.00069 -0.00069 2.08544 A28 2.18886 -0.00041 0.00000 -0.00162 -0.00162 2.18724 A29 1.89748 0.00295 0.00000 0.01176 0.01176 1.90923 A30 2.19007 -0.00274 0.00000 -0.01093 -0.01093 2.17913 A31 2.19563 -0.00021 0.00000 -0.00083 -0.00083 2.19480 A32 1.97079 0.00137 0.00000 0.00640 0.00640 1.97719 A33 1.87345 -0.00050 0.00000 -0.00199 -0.00200 1.87145 A34 1.87944 -0.00063 0.00000 -0.00381 -0.00381 1.87563 A35 1.94537 -0.00031 0.00000 -0.00060 -0.00060 1.94476 A36 1.94813 -0.00027 0.00000 -0.00098 -0.00098 1.94715 A37 1.83990 0.00025 0.00000 0.00045 0.00044 1.84035 A38 1.91747 0.00077 0.00000 0.00540 0.00540 1.92287 A39 1.94139 -0.00013 0.00000 -0.00108 -0.00108 1.94031 A40 1.94229 -0.00036 0.00000 -0.00260 -0.00260 1.93969 A41 1.89217 -0.00026 0.00000 -0.00092 -0.00092 1.89125 A42 1.89228 -0.00017 0.00000 -0.00056 -0.00055 1.89173 A43 1.87662 0.00013 0.00000 -0.00034 -0.00035 1.87627 D1 3.13875 0.00006 0.00000 0.00289 0.00289 -3.14154 D2 -0.00197 0.00006 0.00000 0.00334 0.00334 0.00137 D3 -1.04121 -0.00000 0.00000 0.00209 0.00209 -1.03912 D4 2.10126 -0.00000 0.00000 0.00254 0.00254 2.10380 D5 1.04021 -0.00001 0.00000 0.00204 0.00204 1.04225 D6 -2.10051 -0.00000 0.00000 0.00249 0.00249 -2.09802 D7 -3.13674 -0.00004 0.00000 -0.00230 -0.00230 -3.13904 D8 -0.00020 0.00003 0.00000 0.00164 0.00164 0.00144 D9 0.00398 -0.00004 0.00000 -0.00274 -0.00274 0.00123 D10 3.14052 0.00003 0.00000 0.00120 0.00120 -3.14147 D11 3.13617 0.00012 0.00000 0.00553 0.00553 -3.14149 D12 -0.00453 0.00009 0.00000 0.00445 0.00445 -0.00008 D13 -0.00056 0.00005 0.00000 0.00174 0.00174 0.00118 D14 -3.14126 0.00003 0.00000 0.00066 0.00065 -3.14061 D15 -3.13594 -0.00006 0.00000 -0.00323 -0.00323 -3.13917 D16 0.00633 -0.00008 0.00000 -0.00421 -0.00421 0.00212 D17 0.00054 0.00001 0.00000 0.00075 0.00076 0.00130 D18 -3.14037 -0.00001 0.00000 -0.00023 -0.00023 -3.14060 D19 -0.00281 -0.00003 0.00000 -0.00088 -0.00088 -0.00369 D20 -3.11854 -0.00013 0.00000 -0.00599 -0.00600 -3.12454 D21 3.13789 -0.00000 0.00000 0.00021 0.00021 3.13810 D22 0.02216 -0.00010 0.00000 -0.00490 -0.00491 0.01725 D23 0.00606 -0.00005 0.00000 -0.00244 -0.00244 0.00362 D24 -3.14151 -0.00006 0.00000 -0.00251 -0.00251 3.13916 D25 3.11835 0.00008 0.00000 0.00345 0.00344 3.12180 D26 -0.02922 0.00008 0.00000 0.00338 0.00338 -0.02585 D27 -2.98469 0.00048 0.00000 0.02529 0.02528 -2.95941 D28 0.18436 0.00036 0.00000 0.01978 0.01978 0.20414 D29 -0.00612 0.00012 0.00000 0.00500 0.00500 -0.00112 D30 3.13784 0.00004 0.00000 0.00151 0.00151 3.13936 D31 3.14147 0.00012 0.00000 0.00507 0.00506 -3.13665 D32 0.00225 0.00004 0.00000 0.00158 0.00158 0.00383 D33 0.00287 -0.00009 0.00000 -0.00419 -0.00419 -0.00132 D34 -3.13940 -0.00007 0.00000 -0.00322 -0.00321 3.14057 D35 -3.14112 -0.00001 0.00000 -0.00067 -0.00067 3.14140 D36 -0.00020 0.00001 0.00000 0.00030 0.00030 0.00010 D37 3.12681 0.00022 0.00000 0.00988 0.00989 3.13670 D38 -0.01010 0.00023 0.00000 0.01098 0.01097 0.00088 D39 3.10851 0.00002 0.00000 0.00335 0.00335 3.11187 D40 -1.02372 0.00016 0.00000 0.00534 0.00534 -1.01838 D41 0.94977 -0.00009 0.00000 0.00309 0.00310 0.95287 D42 -0.03778 0.00000 0.00000 0.00222 0.00222 -0.03556 D43 2.11317 0.00014 0.00000 0.00421 0.00420 2.11737 D44 -2.19653 -0.00010 0.00000 0.00196 0.00196 -2.19456 D45 3.13191 0.00004 0.00000 0.00211 0.00211 3.13402 D46 -1.05610 0.00014 0.00000 0.00382 0.00382 -1.05227 D47 1.03601 -0.00003 0.00000 0.00091 0.00092 1.03693 D48 1.02138 -0.00006 0.00000 0.00058 0.00058 1.02196 D49 3.11655 0.00004 0.00000 0.00229 0.00229 3.11884 D50 -1.07452 -0.00012 0.00000 -0.00062 -0.00062 -1.07514 D51 -1.03091 0.00001 0.00000 0.00105 0.00105 -1.02986 D52 1.06426 0.00010 0.00000 0.00276 0.00276 1.06702 D53 -3.12681 -0.00006 0.00000 -0.00015 -0.00014 -3.12696 Item Value Threshold Converged? Maximum Force 0.018914 0.000450 NO RMS Force 0.001965 0.000300 NO Maximum Displacement 0.085693 0.001800 NO RMS Displacement 0.023643 0.001200 NO Predicted change in Energy=-3.638257D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007165 0.016891 -0.003347 2 6 0 0.001219 0.006925 1.511680 3 6 0 1.312759 -0.006766 2.240767 4 6 0 1.287781 -0.018944 3.634454 5 6 0 2.471245 -0.031756 4.358591 6 6 0 3.705006 -0.037114 3.707887 7 6 0 3.722159 -0.024889 2.315860 8 6 0 2.545379 -0.009051 1.580497 9 1 0 2.592895 0.001128 0.499845 10 1 0 4.677432 -0.026854 1.805008 11 1 0 4.622606 -0.044810 4.271586 12 8 0 2.279365 -0.064673 5.737571 13 6 0 3.255435 0.118777 6.675267 14 6 0 2.650339 0.016096 8.055942 15 6 0 3.673923 0.166940 9.175087 16 1 0 3.182783 0.092429 10.146908 17 1 0 4.438834 -0.608263 9.116400 18 1 0 4.179455 1.131448 9.118206 19 1 0 1.867880 0.778215 8.124386 20 1 0 2.128344 -0.943494 8.115130 21 8 0 4.412348 0.334361 6.429625 22 1 0 0.335963 -0.018150 4.148822 23 8 0 -1.047418 0.008584 2.125729 24 1 0 -1.021603 0.026234 -0.356421 25 1 0 0.532007 0.895533 -0.386639 26 1 0 0.517941 -0.866314 -0.396072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515072 0.000000 3 C 2.596378 1.500631 0.000000 4 C 3.856793 2.482353 1.393964 0.000000 5 C 5.010045 3.769274 2.414103 1.387489 0.000000 6 C 5.239294 4.306194 2.806458 2.418409 1.394852 7 C 4.379686 3.806982 2.410638 2.768559 2.395325 8 C 2.991950 2.545141 1.398325 2.408400 2.779176 9 H 2.634283 2.782198 2.160929 3.395511 3.860803 10 H 5.008338 4.685525 3.392832 3.851839 3.374621 11 H 6.291356 5.383027 3.883396 3.395242 2.153159 12 O 6.174762 4.801378 3.628405 2.325604 1.392655 13 C 7.427349 6.104511 4.842989 3.624524 2.450429 14 C 8.481657 7.060119 5.967068 4.626807 3.701995 15 C 9.884902 8.499539 7.327351 6.035465 4.968355 16 H 10.635691 9.203087 8.124893 6.783472 5.833209 17 H 10.158754 8.826248 7.576838 6.350446 5.180784 18 H 10.092223 8.751082 7.537416 6.305293 5.188927 19 H 8.372689 6.914274 5.961655 4.596898 3.898887 20 H 8.445792 7.002393 6.004231 4.651645 3.880778 21 O 7.803176 6.614489 5.222103 4.207223 2.862011 22 H 4.165315 2.658421 2.143581 1.081912 2.145604 23 O 2.375959 1.215194 2.363029 2.780317 4.167527 24 H 1.087710 2.129868 3.492237 4.611114 5.868107 25 H 1.092879 2.162170 2.885651 4.192452 5.209387 26 H 1.093241 2.160803 2.885044 4.189968 5.207562 6 7 8 9 10 6 C 0.000000 7 C 1.392186 0.000000 8 C 2.423079 1.387740 0.000000 9 H 3.395554 2.138651 1.081744 0.000000 10 H 2.136975 1.083291 2.143915 2.459579 0.000000 11 H 1.076943 2.153152 3.399723 4.283442 2.467252 12 O 2.480490 3.713670 4.165948 5.247514 4.606214 13 C 3.005289 4.386672 5.145600 6.211975 5.075697 14 C 4.474454 5.839436 6.476344 7.556330 6.571538 15 C 5.471095 6.862078 7.679999 8.743909 7.440608 16 H 6.461462 7.850477 8.590691 9.665512 8.475582 17 H 5.487871 6.863038 7.793206 8.833112 7.338352 18 H 5.555375 6.915066 7.796666 8.835776 7.421085 19 H 4.852346 6.149983 6.625804 7.698255 6.962489 20 H 4.767723 6.084045 6.614267 7.687697 6.867001 21 O 2.836580 4.186703 5.207452 6.211582 4.646270 22 H 3.397828 3.850470 3.387905 4.290588 4.933750 23 O 5.009076 4.773482 3.633975 3.986907 5.733935 24 H 6.234055 5.444904 4.059095 3.714622 6.095374 25 H 5.263354 4.281092 2.956614 2.415175 4.778981 26 H 5.261885 4.281307 2.958417 2.420858 4.780252 11 12 13 14 15 11 H 0.000000 12 O 2.764107 0.000000 13 C 2.770126 1.365884 0.000000 14 C 4.267891 2.349252 1.510943 0.000000 15 C 4.998916 3.716847 2.535065 1.524128 0.000000 16 H 6.050730 4.503675 3.472501 2.159042 1.091424 17 H 4.880930 4.046639 2.808585 2.170970 1.090630 18 H 5.006964 4.058292 2.801297 2.170394 1.090447 19 H 4.807281 2.564501 2.111898 1.094418 2.177021 20 H 4.669241 2.539275 2.114701 1.093981 2.178391 21 O 2.201162 2.277671 1.202192 2.418858 2.847957 22 H 4.288484 2.510597 3.863287 4.541265 6.036520 23 O 6.062733 4.911033 6.262985 6.988625 8.485846 24 H 7.299356 6.931190 8.230811 9.178840 10.626260 25 H 6.270272 6.440591 7.608609 8.748595 10.091041 26 H 6.269783 6.431705 7.646445 8.761410 10.130890 16 17 18 19 20 16 H 0.000000 17 H 1.769345 0.000000 18 H 1.769504 1.758942 0.000000 19 H 2.507960 3.084837 2.540832 0.000000 20 H 2.512588 2.540332 3.085223 1.741324 0.000000 21 O 3.922824 2.847455 2.813903 3.089261 3.112959 22 H 6.640304 6.469823 6.386609 4.334290 4.449774 23 O 9.068678 8.907802 8.802031 6.713805 6.845790 24 H 11.313759 10.952319 10.864670 8.991033 9.090089 25 H 10.891612 10.384241 10.183399 8.616024 8.843664 26 H 10.916730 10.292091 10.388418 8.782085 8.662559 21 22 23 24 25 21 O 0.000000 22 H 4.684361 0.000000 23 O 6.959791 2.450992 0.000000 24 H 8.699034 4.705547 2.482347 0.000000 25 H 7.863424 4.630730 3.097299 1.780533 0.000000 26 H 7.949728 4.626939 3.094395 1.780003 1.761928 26 26 H 0.000000 Stoichiometry C11H12O3 Framework group C1[X(C11H12O3)] Deg. of freedom 72 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 -4.715127 -0.260769 0.065200 2 6 0 -3.334321 -0.883617 0.035581 3 6 0 -2.134631 0.016863 -0.006488 4 6 0 -0.872414 -0.573938 -0.036464 5 6 0 0.270607 0.211609 -0.075745 6 6 0 0.178850 1.603362 -0.090385 7 6 0 -1.085037 2.186341 -0.060271 8 6 0 -2.235534 1.411496 -0.017914 9 1 0 -3.202767 1.895308 0.005660 10 1 0 -1.162460 3.266824 -0.069331 11 1 0 1.067177 2.211542 -0.118633 12 8 0 1.451047 -0.525775 -0.123861 13 6 0 2.708089 -0.015098 0.033284 14 6 0 3.720535 -1.131060 -0.078656 15 6 0 5.162036 -0.651187 0.042842 16 1 0 5.848062 -1.496267 -0.037247 17 1 0 5.406224 0.065153 -0.742461 18 1 0 5.333133 -0.158807 1.000632 19 1 0 3.477877 -1.867503 0.693691 20 1 0 3.544927 -1.639375 -1.031322 21 8 0 2.958828 1.143156 0.235375 22 1 0 -0.790393 -1.652709 -0.028670 23 8 0 -3.200699 -2.091411 0.044334 24 1 0 -5.456377 -1.056277 0.093951 25 1 0 -4.835744 0.381577 0.941115 26 1 0 -4.881385 0.358767 -0.820075 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8028586 0.3033521 0.2613505 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 478 symmetry adapted cartesian basis functions of A symmetry. There are 450 symmetry adapted basis functions of A symmetry. 450 basis functions, 684 primitive gaussians, 478 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 831.7447278070 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 450 RedAO= T EigKep= 1.71D-06 NBF= 450 NBsUse= 449 1.00D-06 EigRej= 7.95D-07 NBFU= 449 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385055/Gau-117765.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000692 0.000082 -0.000062 Ang= -0.08 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. SCF Done: E(RB3LYP) = -652.286527664 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0040 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 -0.000027186 -0.000248998 0.000007749 2 6 0.000085255 -0.000026349 0.000014472 3 6 0.000014211 -0.000057112 -0.000141482 4 6 0.000117579 0.000185240 0.000139783 5 6 -0.000342422 0.000689642 0.000119252 6 6 0.000166453 -0.000461740 -0.000167945 7 6 0.000083910 -0.000020718 0.000011231 8 6 -0.000083425 0.000020425 0.000014997 9 1 -0.000007239 0.000000588 -0.000006340 10 1 -0.000012244 -0.000035563 -0.000020665 11 1 -0.000117653 0.000043040 -0.000284846 12 8 0.000045725 -0.000740074 0.000532419 13 6 0.001888868 0.000687040 -0.001234698 14 6 -0.000261287 -0.000118896 -0.000001068 15 6 0.000042790 0.000088755 -0.000323702 16 1 -0.000014602 -0.000022508 -0.000072540 17 1 0.000037863 -0.000046367 0.000079480 18 1 0.000033637 0.000047943 0.000087401 19 1 -0.000107119 -0.000035061 0.000068916 20 1 -0.000105870 -0.000030480 0.000058361 21 8 -0.001384220 -0.000157585 0.001168023 22 1 0.000014301 -0.000023906 -0.000021629 23 8 -0.000057080 0.000024736 -0.000019540 24 1 -0.000004702 0.000062458 -0.000014841 25 1 0.000014753 0.000084434 0.000000809 26 1 -0.000020297 0.000091055 0.000006403 ------------------------------------------------------------------- Cartesian Forces: Max 0.001888868 RMS 0.000377876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001897547 RMS 0.000318888 Search for a local minimum. Step number 2 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.74D-04 DEPred=-3.64D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 5.56D-02 DXNew= 5.0454D-01 1.6695D-01 Trust test= 1.03D+00 RLast= 5.56D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00409 0.00565 0.00569 0.00640 0.00753 Eigenvalues --- 0.00939 0.01642 0.01714 0.02054 0.02131 Eigenvalues --- 0.02143 0.02167 0.02178 0.02186 0.02211 Eigenvalues --- 0.02220 0.02222 0.03968 0.05205 0.05558 Eigenvalues --- 0.05617 0.07205 0.07360 0.09671 0.12944 Eigenvalues --- 0.15965 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16046 Eigenvalues --- 0.21954 0.22003 0.23476 0.23498 0.24456 Eigenvalues --- 0.24995 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.26916 0.29768 0.30837 0.31053 0.32275 Eigenvalues --- 0.33718 0.33910 0.34153 0.34182 0.34455 Eigenvalues --- 0.34699 0.35051 0.35595 0.35608 0.35764 Eigenvalues --- 0.35775 0.36453 0.42426 0.42777 0.46157 Eigenvalues --- 0.46755 0.46824 0.46972 0.47644 0.51172 Eigenvalues --- 0.92596 0.97526 RFO step: Lambda=-9.12098588D-05 EMin= 4.09408669D-03 Quartic linear search produced a step of 0.02312. Iteration 1 RMS(Cart)= 0.02801972 RMS(Int)= 0.00040418 Iteration 2 RMS(Cart)= 0.00050795 RMS(Int)= 0.00000261 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000261 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86307 -0.00000 -0.00000 -0.00002 -0.00003 2.86304 R2 2.05547 0.00001 -0.00001 -0.00001 -0.00002 2.05545 R3 2.06524 0.00007 0.00009 0.00062 0.00071 2.06595 R4 2.06593 -0.00009 -0.00010 -0.00071 -0.00081 2.06511 R5 2.83578 0.00001 -0.00002 -0.00003 -0.00005 2.83573 R6 2.29638 0.00004 -0.00000 0.00003 0.00003 2.29642 R7 2.63421 0.00010 0.00000 0.00022 0.00022 2.63443 R8 2.64245 -0.00012 0.00000 -0.00029 -0.00029 2.64216 R9 2.62197 -0.00003 -0.00003 -0.00019 -0.00022 2.62175 R10 2.04452 -0.00002 -0.00000 -0.00007 -0.00007 2.04445 R11 2.63589 0.00036 -0.00002 0.00072 0.00070 2.63659 R12 2.63174 0.00034 -0.00002 0.00065 0.00063 2.63237 R13 2.63085 0.00005 -0.00001 0.00007 0.00006 2.63091 R14 2.03513 -0.00025 -0.00001 -0.00073 -0.00074 2.03439 R15 2.62245 0.00000 -0.00002 -0.00008 -0.00010 2.62235 R16 2.04712 -0.00000 -0.00000 -0.00001 -0.00001 2.04711 R17 2.04420 0.00001 -0.00000 -0.00000 -0.00001 2.04419 R18 2.58115 0.00003 -0.00024 -0.00099 -0.00124 2.57991 R19 2.85527 0.00006 -0.00017 -0.00053 -0.00070 2.85457 R20 2.27181 -0.00160 -0.00044 -0.00359 -0.00403 2.26778 R21 2.88018 -0.00009 -0.00012 -0.00086 -0.00099 2.87920 R22 2.06815 0.00006 -0.00021 -0.00073 -0.00093 2.06722 R23 2.06732 0.00008 -0.00028 -0.00097 -0.00125 2.06608 R24 2.06249 -0.00006 -0.00007 -0.00047 -0.00054 2.06195 R25 2.06099 0.00006 -0.00020 -0.00070 -0.00090 2.06009 R26 2.06065 0.00005 -0.00026 -0.00096 -0.00121 2.05943 A1 1.89752 0.00002 -0.00000 0.00013 0.00013 1.89764 A2 1.93679 -0.00007 -0.00004 -0.00079 -0.00083 1.93597 A3 1.93450 0.00006 0.00005 0.00074 0.00079 1.93529 A4 1.91077 -0.00003 0.00000 -0.00045 -0.00044 1.91033 A5 1.90946 0.00001 -0.00001 0.00038 0.00037 1.90983 A6 1.87460 0.00000 -0.00000 -0.00002 -0.00002 1.87457 A7 2.07427 0.00002 -0.00001 0.00006 0.00005 2.07431 A8 2.10444 -0.00006 0.00001 -0.00019 -0.00018 2.10426 A9 2.10448 0.00004 -0.00001 0.00014 0.00013 2.10461 A10 2.06029 0.00001 -0.00000 0.00006 0.00006 2.06034 A11 2.14245 -0.00001 -0.00001 -0.00002 -0.00002 2.14243 A12 2.08045 0.00000 0.00001 -0.00004 -0.00003 2.08041 A13 2.10203 0.00018 -0.00002 0.00071 0.00069 2.10272 A14 2.08414 -0.00010 0.00002 -0.00041 -0.00039 2.08374 A15 2.09702 -0.00008 0.00001 -0.00030 -0.00030 2.09672 A16 2.10716 -0.00027 0.00002 -0.00100 -0.00099 2.10617 A17 1.98174 -0.00053 0.00006 -0.00199 -0.00194 1.97981 A18 2.19408 0.00079 -0.00007 0.00284 0.00275 2.19683 A19 2.06839 0.00006 0.00001 0.00040 0.00041 2.06880 A20 2.10539 0.00016 -0.00001 0.00097 0.00096 2.10634 A21 2.10939 -0.00021 -0.00000 -0.00136 -0.00137 2.10802 A22 2.11705 0.00004 -0.00002 0.00009 0.00007 2.11712 A23 2.07415 0.00001 0.00002 0.00016 0.00018 2.07434 A24 2.09198 -0.00004 -0.00000 -0.00025 -0.00025 2.09173 A25 2.09128 -0.00002 0.00000 -0.00016 -0.00016 2.09113 A26 2.10646 0.00000 0.00001 0.00009 0.00010 2.10656 A27 2.08544 0.00002 -0.00002 0.00007 0.00005 2.08549 A28 2.18724 0.00190 -0.00004 0.00760 0.00756 2.19480 A29 1.90923 -0.00107 0.00027 -0.00319 -0.00292 1.90631 A30 2.17913 0.00151 -0.00025 0.00507 0.00482 2.18395 A31 2.19480 -0.00044 -0.00002 -0.00189 -0.00192 2.19289 A32 1.97719 -0.00032 0.00015 -0.00076 -0.00061 1.97657 A33 1.87145 0.00016 -0.00005 0.00079 0.00074 1.87219 A34 1.87563 0.00013 -0.00009 0.00048 0.00039 1.87602 A35 1.94476 0.00005 -0.00001 -0.00007 -0.00009 1.94468 A36 1.94715 0.00009 -0.00002 0.00029 0.00027 1.94742 A37 1.84035 -0.00009 0.00001 -0.00069 -0.00068 1.83967 A38 1.92287 -0.00012 0.00012 -0.00056 -0.00043 1.92244 A39 1.94031 0.00009 -0.00003 0.00058 0.00056 1.94086 A40 1.93969 0.00012 -0.00006 0.00073 0.00067 1.94036 A41 1.89125 -0.00002 -0.00002 -0.00064 -0.00066 1.89059 A42 1.89173 -0.00002 -0.00001 -0.00038 -0.00039 1.89134 A43 1.87627 -0.00005 -0.00001 0.00023 0.00022 1.87649 D1 -3.14154 0.00006 0.00007 0.00359 0.00365 -3.13789 D2 0.00137 0.00003 0.00008 -0.00144 -0.00137 0.00000 D3 -1.03912 -0.00000 0.00005 0.00263 0.00268 -1.03644 D4 2.10380 -0.00003 0.00006 -0.00240 -0.00234 2.10145 D5 1.04225 -0.00001 0.00005 0.00258 0.00262 1.04487 D6 -2.09802 -0.00004 0.00006 -0.00245 -0.00240 -2.10042 D7 -3.13904 -0.00003 -0.00005 -0.00488 -0.00493 3.13921 D8 0.00144 -0.00003 0.00004 -0.00425 -0.00421 -0.00277 D9 0.00123 -0.00000 -0.00006 0.00015 0.00009 0.00132 D10 -3.14147 0.00000 0.00003 0.00078 0.00081 -3.14066 D11 -3.14149 0.00002 0.00013 0.00141 0.00154 -3.13995 D12 -0.00008 0.00004 0.00010 0.00223 0.00233 0.00224 D13 0.00118 0.00001 0.00004 0.00080 0.00084 0.00202 D14 -3.14061 0.00003 0.00002 0.00162 0.00163 -3.13897 D15 -3.13917 0.00002 -0.00007 0.00054 0.00046 -3.13871 D16 0.00212 -0.00001 -0.00010 -0.00081 -0.00091 0.00121 D17 0.00130 0.00002 0.00002 0.00118 0.00120 0.00249 D18 -3.14060 -0.00000 -0.00001 -0.00017 -0.00017 -3.14077 D19 -0.00369 -0.00005 -0.00002 -0.00245 -0.00247 -0.00616 D20 -3.12454 0.00011 -0.00014 0.00493 0.00477 -3.11976 D21 3.13810 -0.00007 0.00000 -0.00328 -0.00327 3.13483 D22 0.01725 0.00009 -0.00011 0.00410 0.00398 0.02122 D23 0.00362 0.00005 -0.00006 0.00207 0.00201 0.00564 D24 3.13916 0.00005 -0.00006 0.00221 0.00215 3.14131 D25 3.12180 -0.00015 0.00008 -0.00633 -0.00626 3.11554 D26 -0.02585 -0.00014 0.00008 -0.00619 -0.00612 -0.03197 D27 -2.95941 0.00051 0.00058 0.03238 0.03296 -2.92645 D28 0.20414 0.00069 0.00046 0.04025 0.04071 0.24485 D29 -0.00112 -0.00001 0.00012 -0.00007 0.00004 -0.00108 D30 3.13936 0.00001 0.00004 0.00035 0.00039 3.13974 D31 -3.13665 -0.00002 0.00012 -0.00022 -0.00010 -3.13676 D32 0.00383 -0.00000 0.00004 0.00021 0.00024 0.00407 D33 -0.00132 -0.00002 -0.00010 -0.00155 -0.00164 -0.00296 D34 3.14057 0.00000 -0.00007 -0.00022 -0.00029 3.14028 D35 3.14140 -0.00004 -0.00002 -0.00198 -0.00199 3.13940 D36 0.00010 -0.00002 0.00001 -0.00065 -0.00064 -0.00054 D37 3.13670 0.00018 0.00023 0.00912 0.00934 -3.13714 D38 0.00088 0.00021 0.00025 0.01215 0.01241 0.01329 D39 3.11187 0.00005 0.00008 0.00601 0.00609 3.11795 D40 -1.01838 0.00001 0.00012 0.00598 0.00611 -1.01228 D41 0.95287 0.00005 0.00007 0.00580 0.00587 0.95873 D42 -0.03556 0.00002 0.00005 0.00297 0.00303 -0.03253 D43 2.11737 -0.00001 0.00010 0.00295 0.00305 2.12042 D44 -2.19456 0.00002 0.00005 0.00276 0.00281 -2.19175 D45 3.13402 0.00001 0.00005 0.00106 0.00111 3.13513 D46 -1.05227 -0.00004 0.00009 0.00027 0.00036 -1.05192 D47 1.03693 0.00004 0.00002 0.00143 0.00145 1.03838 D48 1.02196 -0.00000 0.00001 0.00063 0.00065 1.02260 D49 3.11884 -0.00005 0.00005 -0.00016 -0.00011 3.11874 D50 -1.07514 0.00002 -0.00001 0.00101 0.00099 -1.07415 D51 -1.02986 0.00002 0.00002 0.00135 0.00138 -1.02849 D52 1.06702 -0.00003 0.00006 0.00056 0.00062 1.06765 D53 -3.12696 0.00005 -0.00000 0.00173 0.00172 -3.12523 Item Value Threshold Converged? Maximum Force 0.001898 0.000450 NO RMS Force 0.000319 0.000300 NO Maximum Displacement 0.108905 0.001800 NO RMS Displacement 0.028094 0.001200 NO Predicted change in Energy=-4.617336D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000417 0.031584 0.004176 2 6 0 0.002037 0.015938 1.519152 3 6 0 1.317065 -0.008761 2.241584 4 6 0 1.299126 -0.019972 3.635504 5 6 0 2.485560 -0.040841 4.354347 6 6 0 3.715994 -0.058362 3.696799 7 6 0 3.726276 -0.047543 2.304660 8 6 0 2.546115 -0.021264 1.575134 9 1 0 2.588319 -0.012224 0.494256 10 1 0 4.678808 -0.059297 1.788859 11 1 0 4.636728 -0.074299 4.254439 12 8 0 2.296818 -0.077679 5.734000 13 6 0 3.261464 0.132338 6.676976 14 6 0 2.650487 -0.001809 8.051946 15 6 0 3.658916 0.183790 9.178888 16 1 0 3.164191 0.083450 10.146233 17 1 0 4.454680 -0.559164 9.122234 18 1 0 4.124969 1.167796 9.131992 19 1 0 1.837910 0.727521 8.118792 20 1 0 2.166763 -0.981001 8.102424 21 8 0 4.409754 0.391991 6.444275 22 1 0 0.349801 -0.012816 4.154334 23 8 0 -1.043514 0.027138 2.138373 24 1 0 -1.029924 0.052500 -0.343741 25 1 0 0.531549 0.907494 -0.377779 26 1 0 0.500938 -0.854025 -0.395088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515058 0.000000 3 C 2.596379 1.500605 0.000000 4 C 3.856922 2.482473 1.394081 0.000000 5 C 5.010506 3.769541 2.414577 1.387371 0.000000 6 C 5.239185 4.305942 2.806238 2.417950 1.395222 7 C 4.379557 3.806706 2.410349 2.768206 2.395963 8 C 2.991869 2.544966 1.398169 2.408342 2.779942 9 H 2.634262 2.782097 2.160846 3.395515 3.861565 10 H 5.008063 4.685146 3.392467 3.851480 3.375264 11 H 6.290574 5.382406 3.882788 3.394940 2.153746 12 O 6.173839 4.799972 3.627897 2.324308 1.392990 13 C 7.427708 6.102504 4.844925 3.622778 2.454918 14 C 8.472933 7.049255 5.961407 4.618600 3.701481 15 C 9.878417 8.489552 7.324447 6.028203 4.970253 16 H 10.624193 9.188596 8.118119 6.773385 5.832831 17 H 10.165059 8.829701 7.582277 6.352358 5.184480 18 H 10.080672 8.733881 7.533017 6.293454 5.193684 19 H 8.349114 6.887091 5.946004 4.576997 3.896264 20 H 8.443933 7.001385 6.001390 4.650779 3.877320 21 O 7.813259 6.620137 5.233348 4.211284 2.873614 22 H 4.165075 2.658185 2.143415 1.081874 2.145287 23 O 2.375838 1.215211 2.363107 2.780572 4.167677 24 H 1.087698 2.129942 3.492280 4.611304 5.868507 25 H 1.093256 2.161852 2.884029 4.189966 5.206776 26 H 1.092811 2.161030 2.886619 4.192662 5.211250 6 7 8 9 10 6 C 0.000000 7 C 1.392219 0.000000 8 C 2.423108 1.387689 0.000000 9 H 3.395594 2.138634 1.081739 0.000000 10 H 2.137112 1.083285 2.143713 2.459341 0.000000 11 H 1.076554 2.152040 3.398846 4.282383 2.465985 12 O 2.482866 3.715458 4.166713 5.248254 4.608509 13 C 3.020666 4.400631 5.154039 6.220937 5.093062 14 C 4.483950 5.847282 6.477682 7.557953 6.583590 15 C 5.487731 6.878449 7.687487 8.752567 7.464034 16 H 6.474550 7.862783 8.593993 9.669614 8.494712 17 H 5.498346 6.875438 7.803248 8.844459 7.353808 18 H 5.586775 6.946111 7.811066 8.852357 7.465527 19 H 4.868144 6.162043 6.624326 7.697005 6.982681 20 H 4.760348 6.075976 6.608367 7.681175 6.857187 21 O 2.869276 4.218618 5.229958 6.235682 4.684970 22 H 3.397450 3.850075 3.387645 4.290353 4.933349 23 O 5.008884 4.773272 3.633871 3.986839 5.733638 24 H 6.233939 5.444766 4.059012 3.714581 6.095089 25 H 5.260775 4.279469 2.955493 2.415912 4.777946 26 H 5.264332 4.282740 2.959394 2.420067 4.780776 11 12 13 14 15 11 H 0.000000 12 O 2.768445 0.000000 13 C 2.793338 1.365230 0.000000 14 C 4.286195 2.345999 1.510573 0.000000 15 C 5.027218 3.713614 2.533807 1.523606 0.000000 16 H 6.075070 4.499566 3.470964 2.158054 1.091136 17 H 4.895269 4.045779 2.807352 2.170547 1.090152 18 H 5.059171 4.054589 2.800878 2.169925 1.089804 19 H 4.838338 2.558549 2.111771 1.093924 2.176122 20 H 4.661525 2.538176 2.114189 1.093322 2.177621 21 O 2.250405 2.278064 1.200058 2.415514 2.843451 22 H 4.288536 2.508073 3.855201 4.525998 6.019555 23 O 6.062439 4.908904 6.256423 6.972577 8.467954 24 H 7.298650 6.929870 8.228783 9.167112 10.615221 25 H 6.266886 6.437436 7.604136 8.739393 10.081372 26 H 6.271430 6.433787 7.655554 8.757809 10.134638 16 17 18 19 20 16 H 0.000000 17 H 1.768301 0.000000 18 H 1.768498 1.758180 0.000000 19 H 2.506863 3.083819 2.539893 0.000000 20 H 2.510990 2.540182 3.084139 1.739959 0.000000 21 O 3.918050 2.842215 2.811903 3.087226 3.108951 22 H 6.620643 6.467500 6.357895 4.298778 4.452656 23 O 9.046202 8.907761 8.770692 6.675219 6.847783 24 H 11.297394 10.957176 10.844645 8.960725 9.089810 25 H 10.879553 10.382307 10.169374 8.598296 8.840485 26 H 10.912892 10.310113 10.391661 8.762130 8.660185 21 22 23 24 25 21 O 0.000000 22 H 4.678772 0.000000 23 O 6.957876 2.450923 0.000000 24 H 8.705315 4.705379 2.482281 0.000000 25 H 7.864263 4.628180 3.096267 1.780553 0.000000 26 H 7.975479 4.629007 3.095190 1.779877 1.761870 26 26 H 0.000000 Stoichiometry C11H12O3 Framework group C1[X(C11H12O3)] Deg. of freedom 72 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 -4.712522 -0.276484 0.079666 2 6 0 -3.328277 -0.891094 0.040689 3 6 0 -2.134264 0.016443 -0.009563 4 6 0 -0.868468 -0.566794 -0.042029 5 6 0 0.270065 0.224736 -0.086983 6 6 0 0.169261 1.616154 -0.107890 7 6 0 -1.098028 2.191671 -0.075759 8 6 0 -2.243669 1.410236 -0.025300 9 1 0 -3.213689 1.888343 -0.000089 10 1 0 -1.182211 3.271586 -0.090030 11 1 0 1.052626 2.230512 -0.142515 12 8 0 1.452923 -0.508840 -0.142977 13 6 0 2.710315 -0.010201 0.041899 14 6 0 3.715455 -1.127988 -0.106678 15 6 0 5.158238 -0.664246 0.050472 16 1 0 5.838910 -1.509948 -0.059307 17 1 0 5.416199 0.082987 -0.700215 18 1 0 5.323078 -0.215685 1.029907 19 1 0 3.459718 -1.894776 0.630414 20 1 0 3.546793 -1.594131 -1.081161 21 8 0 2.969336 1.134463 0.292480 22 1 0 -0.780300 -1.645027 -0.032437 23 8 0 -3.187447 -2.098045 0.053835 24 1 0 -5.448775 -1.076238 0.117246 25 1 0 -4.829295 0.367368 0.955467 26 1 0 -4.890182 0.339795 -0.805134 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7909747 0.3034569 0.2613998 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 478 symmetry adapted cartesian basis functions of A symmetry. There are 450 symmetry adapted basis functions of A symmetry. 450 basis functions, 684 primitive gaussians, 478 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 831.5244476161 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 450 RedAO= T EigKep= 1.81D-06 NBF= 450 NBsUse= 449 1.00D-06 EigRej= 8.35D-07 NBFU= 449 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385055/Gau-117765.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.001312 -0.000030 -0.000519 Ang= -0.16 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. SCF Done: E(RB3LYP) = -652.286557194 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0040 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 0.000001060 0.000049107 0.000009949 2 6 -0.000014330 0.000485580 -0.000016880 3 6 -0.000005286 -0.000133979 -0.000069409 4 6 0.000060629 0.000255056 -0.000092128 5 6 -0.000304810 0.000737031 0.000121267 6 6 -0.000527185 -0.000384692 0.000611337 7 6 0.000318714 -0.000008530 0.000159677 8 6 -0.000143654 -0.000072954 0.000034184 9 1 0.000015123 0.000007632 0.000005029 10 1 0.000004145 -0.000002279 0.000012734 11 1 0.000400855 0.000145698 0.000384541 12 8 -0.000327227 -0.001267589 -0.000497981 13 6 -0.000469876 0.000623471 0.000127566 14 6 -0.000143894 0.000000856 0.000238494 15 6 -0.000197912 -0.000107634 -0.000057377 16 1 -0.000095425 -0.000021688 0.000147546 17 1 0.000278074 -0.000248742 0.000007543 18 1 0.000207381 0.000423328 0.000014253 19 1 -0.000297307 0.000187530 0.000054922 20 1 -0.000240488 -0.000453888 0.000099258 21 8 0.001477723 0.000155308 -0.001276763 22 1 0.000007009 0.000029095 -0.000001770 23 8 0.000003081 -0.000183960 0.000003175 24 1 -0.000011904 0.000018100 -0.000003268 25 1 -0.000085098 -0.000101550 0.000078988 26 1 0.000090600 -0.000130308 -0.000094887 ------------------------------------------------------------------- Cartesian Forces: Max 0.001477723 RMS 0.000352964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003970279 RMS 0.000523289 Search for a local minimum. Step number 3 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.95D-05 DEPred=-4.62D-05 R= 6.40D-01 TightC=F SS= 1.41D+00 RLast= 5.93D-02 DXNew= 5.0454D-01 1.7788D-01 Trust test= 6.40D-01 RLast= 5.93D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00409 0.00542 0.00565 0.00648 0.00738 Eigenvalues --- 0.00829 0.00965 0.01712 0.02059 0.02118 Eigenvalues --- 0.02143 0.02173 0.02178 0.02186 0.02211 Eigenvalues --- 0.02219 0.02225 0.03969 0.05203 0.05546 Eigenvalues --- 0.05619 0.07206 0.07350 0.09666 0.12941 Eigenvalues --- 0.15945 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16011 0.16041 Eigenvalues --- 0.21978 0.22012 0.23482 0.23517 0.24756 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25518 Eigenvalues --- 0.29719 0.30836 0.31025 0.32275 0.33718 Eigenvalues --- 0.33904 0.34144 0.34177 0.34451 0.34693 Eigenvalues --- 0.35051 0.35434 0.35596 0.35763 0.35772 Eigenvalues --- 0.36204 0.41812 0.42725 0.45174 0.46242 Eigenvalues --- 0.46734 0.46943 0.47641 0.50781 0.62838 Eigenvalues --- 0.97525 1.10346 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-8.33102587D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.09147 -1.09147 Iteration 1 RMS(Cart)= 0.03068617 RMS(Int)= 0.00055295 Iteration 2 RMS(Cart)= 0.00066442 RMS(Int)= 0.00000527 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000526 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86304 0.00001 -0.00003 0.00001 -0.00002 2.86302 R2 2.05545 0.00001 -0.00002 -0.00000 -0.00002 2.05543 R3 2.06595 -0.00015 0.00078 -0.00020 0.00058 2.06653 R4 2.06511 0.00018 -0.00089 0.00026 -0.00063 2.06449 R5 2.83573 0.00003 -0.00005 0.00002 -0.00003 2.83570 R6 2.29642 -0.00000 0.00003 -0.00002 0.00001 2.29643 R7 2.63443 0.00007 0.00024 0.00008 0.00032 2.63476 R8 2.64216 0.00014 -0.00032 0.00035 0.00003 2.64219 R9 2.62175 -0.00009 -0.00024 -0.00021 -0.00045 2.62130 R10 2.04445 -0.00001 -0.00008 0.00000 -0.00007 2.04437 R11 2.63659 -0.00064 0.00076 -0.00136 -0.00059 2.63599 R12 2.63237 -0.00114 0.00069 -0.00207 -0.00138 2.63099 R13 2.63091 -0.00019 0.00007 -0.00038 -0.00031 2.63060 R14 2.03439 0.00054 -0.00080 0.00130 0.00049 2.03489 R15 2.62235 0.00024 -0.00011 0.00036 0.00025 2.62261 R16 2.04711 -0.00000 -0.00001 -0.00001 -0.00002 2.04709 R17 2.04419 -0.00000 -0.00001 -0.00002 -0.00003 2.04416 R18 2.57991 0.00001 -0.00135 -0.00049 -0.00184 2.57807 R19 2.85457 0.00068 -0.00076 0.00122 0.00045 2.85502 R20 2.26778 0.00170 -0.00440 0.00089 -0.00351 2.26427 R21 2.87920 0.00022 -0.00108 0.00039 -0.00069 2.87851 R22 2.06722 0.00035 -0.00102 0.00030 -0.00072 2.06650 R23 2.06608 0.00052 -0.00136 0.00051 -0.00085 2.06523 R24 2.06195 0.00018 -0.00059 0.00029 -0.00031 2.06164 R25 2.06009 0.00037 -0.00099 0.00036 -0.00063 2.05946 R26 2.05943 0.00047 -0.00133 0.00046 -0.00087 2.05857 A1 1.89764 -0.00000 0.00014 -0.00006 0.00008 1.89772 A2 1.93597 -0.00006 -0.00090 -0.00022 -0.00112 1.93485 A3 1.93529 0.00006 0.00086 0.00028 0.00114 1.93643 A4 1.91033 0.00000 -0.00048 0.00002 -0.00046 1.90987 A5 1.90983 -0.00000 0.00041 -0.00003 0.00038 1.91021 A6 1.87457 0.00000 -0.00003 0.00001 -0.00001 1.87456 A7 2.07431 0.00002 0.00005 0.00003 0.00006 2.07437 A8 2.10426 -0.00000 -0.00020 0.00012 -0.00010 2.10416 A9 2.10461 -0.00002 0.00014 -0.00010 0.00002 2.10463 A10 2.06034 0.00004 0.00006 0.00001 0.00007 2.06042 A11 2.14243 0.00005 -0.00003 0.00004 0.00001 2.14244 A12 2.08041 -0.00008 -0.00004 -0.00005 -0.00008 2.08033 A13 2.10272 -0.00033 0.00075 -0.00137 -0.00061 2.10211 A14 2.08374 0.00017 -0.00043 0.00073 0.00030 2.08404 A15 2.09672 0.00016 -0.00032 0.00064 0.00031 2.09704 A16 2.10617 0.00052 -0.00108 0.00182 0.00074 2.10691 A17 1.97981 0.00168 -0.00212 0.00579 0.00365 1.98346 A18 2.19683 -0.00220 0.00300 -0.00758 -0.00459 2.19223 A19 2.06880 -0.00003 0.00045 -0.00031 0.00014 2.06894 A20 2.10634 -0.00011 0.00105 -0.00078 0.00026 2.10661 A21 2.10802 0.00014 -0.00149 0.00108 -0.00041 2.10761 A22 2.11712 -0.00018 0.00007 -0.00065 -0.00058 2.11654 A23 2.07434 0.00007 0.00020 0.00024 0.00044 2.07477 A24 2.09173 0.00010 -0.00027 0.00041 0.00014 2.09187 A25 2.09113 0.00010 -0.00017 0.00057 0.00040 2.09152 A26 2.10656 -0.00004 0.00011 -0.00017 -0.00006 2.10651 A27 2.08549 -0.00007 0.00006 -0.00040 -0.00034 2.08516 A28 2.19480 -0.00397 0.00825 -0.01415 -0.00590 2.18890 A29 1.90631 0.00037 -0.00319 0.00299 -0.00021 1.90610 A30 2.18395 -0.00128 0.00526 -0.00613 -0.00088 2.18307 A31 2.19289 0.00091 -0.00209 0.00323 0.00113 2.19401 A32 1.97657 -0.00012 -0.00067 0.00037 -0.00030 1.97627 A33 1.87219 0.00007 0.00081 -0.00000 0.00081 1.87300 A34 1.87602 0.00009 0.00043 0.00004 0.00046 1.87649 A35 1.94468 0.00002 -0.00010 -0.00005 -0.00015 1.94453 A36 1.94742 -0.00001 0.00029 -0.00035 -0.00006 1.94737 A37 1.83967 -0.00003 -0.00074 -0.00001 -0.00075 1.83892 A38 1.92244 -0.00005 -0.00047 0.00030 -0.00017 1.92227 A39 1.94086 0.00004 0.00061 -0.00005 0.00056 1.94142 A40 1.94036 0.00005 0.00073 -0.00017 0.00056 1.94092 A41 1.89059 -0.00001 -0.00072 0.00002 -0.00070 1.88989 A42 1.89134 -0.00001 -0.00043 -0.00003 -0.00046 1.89088 A43 1.87649 -0.00003 0.00024 -0.00008 0.00016 1.87664 D1 -3.13789 -0.00005 0.00399 -0.00912 -0.00513 3.14016 D2 0.00000 0.00009 -0.00149 0.00800 0.00651 0.00651 D3 -1.03644 -0.00009 0.00292 -0.00927 -0.00635 -1.04279 D4 2.10145 0.00005 -0.00256 0.00785 0.00530 2.10675 D5 1.04487 -0.00008 0.00286 -0.00922 -0.00635 1.03852 D6 -2.10042 0.00005 -0.00262 0.00791 0.00529 -2.09513 D7 3.13921 0.00005 -0.00539 0.00734 0.00196 3.14117 D8 -0.00277 0.00004 -0.00459 0.00712 0.00252 -0.00025 D9 0.00132 -0.00008 0.00009 -0.00979 -0.00969 -0.00837 D10 -3.14066 -0.00009 0.00089 -0.01001 -0.00913 3.13340 D11 -3.13995 -0.00002 0.00168 -0.00060 0.00108 -3.13887 D12 0.00224 0.00001 0.00254 -0.00022 0.00232 0.00457 D13 0.00202 -0.00001 0.00092 -0.00038 0.00053 0.00255 D14 -3.13897 0.00002 0.00178 -0.00001 0.00178 -3.13720 D15 -3.13871 -0.00001 0.00050 -0.00077 -0.00026 -3.13897 D16 0.00121 0.00002 -0.00099 0.00042 -0.00057 0.00064 D17 0.00249 -0.00002 0.00131 -0.00100 0.00031 0.00280 D18 -3.14077 0.00000 -0.00019 0.00019 0.00001 -3.14077 D19 -0.00616 0.00003 -0.00270 0.00176 -0.00094 -0.00710 D20 -3.11976 0.00011 0.00521 0.00057 0.00578 -3.11398 D21 3.13483 0.00000 -0.00357 0.00138 -0.00219 3.13264 D22 0.02122 0.00008 0.00434 0.00019 0.00453 0.02576 D23 0.00564 -0.00003 0.00220 -0.00171 0.00049 0.00613 D24 3.14131 -0.00008 0.00235 -0.00331 -0.00097 3.14034 D25 3.11554 -0.00004 -0.00683 -0.00011 -0.00693 3.10861 D26 -0.03197 -0.00009 -0.00668 -0.00172 -0.00839 -0.04036 D27 -2.92645 0.00037 0.03598 0.00746 0.04344 -2.88301 D28 0.24485 0.00040 0.04443 0.00601 0.05044 0.29529 D29 -0.00108 0.00000 0.00004 0.00032 0.00037 -0.00072 D30 3.13974 -0.00001 0.00042 -0.00016 0.00026 3.14000 D31 -3.13676 0.00005 -0.00011 0.00194 0.00182 -3.13493 D32 0.00407 0.00005 0.00026 0.00146 0.00172 0.00579 D33 -0.00296 0.00002 -0.00179 0.00103 -0.00076 -0.00373 D34 3.14028 -0.00000 -0.00032 -0.00015 -0.00047 3.13982 D35 3.13940 0.00003 -0.00217 0.00152 -0.00066 3.13875 D36 -0.00054 0.00001 -0.00070 0.00034 -0.00036 -0.00090 D37 -3.13714 0.00007 0.01020 0.00311 0.01330 -3.12385 D38 0.01329 -0.00007 0.01355 -0.00781 0.00575 0.01904 D39 3.11795 -0.00005 0.00664 -0.00376 0.00288 3.12083 D40 -1.01228 -0.00005 0.00666 -0.00358 0.00308 -1.00920 D41 0.95873 -0.00002 0.00640 -0.00358 0.00282 0.96155 D42 -0.03253 0.00008 0.00330 0.00717 0.01047 -0.02206 D43 2.12042 0.00007 0.00333 0.00734 0.01067 2.13109 D44 -2.19175 0.00011 0.00306 0.00734 0.01041 -2.18134 D45 3.13513 0.00000 0.00121 0.00022 0.00143 3.13656 D46 -1.05192 -0.00001 0.00039 0.00041 0.00080 -1.05111 D47 1.03838 0.00001 0.00159 0.00017 0.00175 1.04014 D48 1.02260 -0.00001 0.00071 -0.00000 0.00070 1.02331 D49 3.11874 -0.00003 -0.00012 0.00019 0.00008 3.11881 D50 -1.07415 -0.00000 0.00108 -0.00006 0.00103 -1.07312 D51 -1.02849 0.00002 0.00150 0.00027 0.00177 -1.02671 D52 1.06765 0.00001 0.00068 0.00047 0.00115 1.06880 D53 -3.12523 0.00003 0.00188 0.00022 0.00210 -3.12314 Item Value Threshold Converged? Maximum Force 0.003970 0.000450 NO RMS Force 0.000523 0.000300 NO Maximum Displacement 0.117687 0.001800 NO RMS Displacement 0.030730 0.001200 NO Predicted change in Energy=-4.189342D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005884 0.047607 0.001239 2 6 0 0.002842 0.033389 1.516216 3 6 0 1.315266 -0.007049 2.242631 4 6 0 1.293028 -0.019113 3.636654 5 6 0 2.477255 -0.052942 4.358176 6 6 0 3.709179 -0.083983 3.704595 7 6 0 3.724107 -0.072774 2.312666 8 6 0 2.546164 -0.032582 1.579940 9 1 0 2.591728 -0.023188 0.499220 10 1 0 4.677879 -0.095239 1.799540 11 1 0 4.628343 -0.109085 4.264986 12 8 0 2.289910 -0.096283 5.737095 13 6 0 3.251055 0.149288 6.673625 14 6 0 2.657395 -0.022831 8.052210 15 6 0 3.664442 0.202951 9.172543 16 1 0 3.182866 0.071471 10.142605 17 1 0 4.494459 -0.500037 9.104822 18 1 0 4.081820 1.208290 9.130532 19 1 0 1.811716 0.666011 8.130725 20 1 0 2.220985 -1.023657 8.099773 21 8 0 4.384625 0.454269 6.433445 22 1 0 0.342440 -0.003577 4.152900 23 8 0 -1.044663 0.046064 2.132113 24 1 0 -1.023187 0.075777 -0.349871 25 1 0 0.543919 0.920476 -0.378884 26 1 0 0.501791 -0.840768 -0.396728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515047 0.000000 3 C 2.596403 1.500589 0.000000 4 C 3.857128 2.482658 1.394253 0.000000 5 C 5.010059 3.769205 2.414096 1.387132 0.000000 6 C 5.238946 4.305776 2.806079 2.417976 1.394907 7 C 4.379768 3.807021 2.410755 2.768748 2.395651 8 C 2.991947 2.544975 1.398185 2.408444 2.779165 9 H 2.634310 2.782052 2.160810 3.395605 3.860769 10 H 5.008176 4.685380 3.392827 3.852012 3.375078 11 H 6.290566 5.382499 3.882887 3.395177 2.153838 12 O 6.175559 4.802428 3.628936 2.326281 1.392262 13 C 7.420392 6.096161 4.837916 3.617378 2.449687 14 C 8.476651 7.054717 5.962615 4.621542 3.698546 15 C 9.875323 8.488545 7.320274 6.026523 4.965181 16 H 10.627375 9.193943 8.118109 6.775478 5.828635 17 H 10.164765 8.834370 7.578916 6.354629 5.176838 18 H 10.065010 8.717583 7.521572 6.282243 5.190444 19 H 8.350569 6.886505 5.947194 4.575490 3.897686 20 H 8.464073 7.027142 6.013313 4.667938 3.873953 21 O 7.791793 6.599720 5.215046 4.195725 2.863925 22 H 4.165595 2.658720 2.143718 1.081836 2.145230 23 O 2.375768 1.215218 2.363112 2.780772 4.167622 24 H 1.087685 2.129980 3.492318 4.611533 5.868166 25 H 1.093561 2.161271 2.885762 4.191484 5.208174 26 H 1.092480 2.161587 2.884969 4.191580 5.208863 6 7 8 9 10 6 C 0.000000 7 C 1.392054 0.000000 8 C 2.422686 1.387823 0.000000 9 H 3.395118 2.138534 1.081721 0.000000 10 H 2.137228 1.083275 2.143912 2.459278 0.000000 11 H 1.076816 2.151863 3.398646 4.282076 2.465982 12 O 2.479018 3.712706 4.165532 5.247073 4.605077 13 C 3.013209 4.392158 5.145442 6.211903 5.084518 14 C 4.473449 5.838042 6.473233 7.553276 6.571414 15 C 5.475654 6.865675 7.678127 8.742333 7.448298 16 H 6.461358 7.849949 8.586935 9.661951 8.477594 17 H 5.472862 6.849042 7.787054 8.826333 7.318787 18 H 5.590136 6.946393 7.804450 8.845138 7.469800 19 H 4.873754 6.168699 6.628742 7.702161 6.991301 20 H 4.734480 6.054268 6.602741 7.675077 6.825777 21 O 2.862266 4.206528 5.212819 6.217514 4.675579 22 H 3.397406 3.850573 3.387825 4.290578 4.933836 23 O 5.008854 4.773666 3.633884 3.986788 5.733939 24 H 6.233739 5.444995 4.059085 3.714614 6.095192 25 H 5.263327 4.283058 2.958766 2.419730 4.781928 26 H 5.261265 4.279481 2.956323 2.416402 4.776936 11 12 13 14 15 11 H 0.000000 12 O 2.763248 0.000000 13 C 2.786615 1.364256 0.000000 14 C 4.270263 2.345250 1.510812 0.000000 15 C 5.011047 3.712301 2.533448 1.523242 0.000000 16 H 6.055446 4.498226 3.470523 2.157490 1.090974 17 H 4.857446 4.045323 2.806848 2.170373 1.089819 18 H 5.070277 4.053179 2.801436 2.169659 1.089346 19 H 4.845421 2.557191 2.112307 1.093545 2.175409 20 H 4.619244 2.539099 2.114413 1.092872 2.176918 21 O 2.253660 2.275048 1.198199 2.414819 2.843322 22 H 4.288667 2.512152 3.851943 4.534756 6.022887 23 O 6.062691 4.912793 6.252134 6.982660 8.471596 24 H 7.298689 6.932342 8.222168 9.173406 10.614443 25 H 6.269613 6.441078 7.593498 8.742995 10.073841 26 H 6.268602 6.432372 7.650396 8.757866 10.132259 16 17 18 19 20 16 H 0.000000 17 H 1.767453 0.000000 18 H 1.767701 1.757644 0.000000 19 H 2.506231 3.083122 2.539105 0.000000 20 H 2.509519 2.540273 3.083303 1.738804 0.000000 21 O 3.917733 2.838840 2.816827 3.089572 3.105198 22 H 6.629496 6.481301 6.342586 4.293042 4.488574 23 O 9.057629 8.921814 8.752683 6.672824 6.886344 24 H 11.304112 10.962080 10.826898 8.961336 9.117559 25 H 10.880560 10.371370 10.150299 8.607294 8.858884 26 H 10.913198 10.311981 10.381904 8.758067 8.670618 21 22 23 24 25 21 O 0.000000 22 H 4.663665 0.000000 23 O 6.938679 2.451551 0.000000 24 H 8.683379 4.705973 2.482254 0.000000 25 H 7.834297 4.629421 3.097304 1.780499 0.000000 26 H 7.962713 4.628758 3.094031 1.779833 1.761839 26 26 H 0.000000 Stoichiometry C11H12O3 Framework group C1[X(C11H12O3)] Deg. of freedom 72 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 -4.710998 -0.269293 0.093396 2 6 0 -3.328464 -0.887602 0.052632 3 6 0 -2.132444 0.016487 -0.010036 4 6 0 -0.868168 -0.570220 -0.046386 5 6 0 0.271430 0.218717 -0.101433 6 6 0 0.174201 1.609940 -0.129921 7 6 0 -1.091147 2.189118 -0.094411 8 6 0 -2.238307 1.410472 -0.032850 9 1 0 -3.206933 1.891200 -0.004834 10 1 0 -1.172893 3.269112 -0.114775 11 1 0 1.059081 2.222142 -0.171500 12 8 0 1.454241 -0.512702 -0.167595 13 6 0 2.704938 -0.015106 0.054551 14 6 0 3.719941 -1.117589 -0.137419 15 6 0 5.156827 -0.652720 0.061386 16 1 0 5.844920 -1.486825 -0.083599 17 1 0 5.418810 0.133575 -0.646295 18 1 0 5.307068 -0.254793 1.064260 19 1 0 3.461188 -1.922573 0.556042 20 1 0 3.567126 -1.535166 -1.135741 21 8 0 2.951799 1.118110 0.355485 22 1 0 -0.782410 -1.648568 -0.033028 23 8 0 -3.191094 -2.094995 0.062084 24 1 0 -5.449274 -1.066953 0.135166 25 1 0 -4.823142 0.376327 0.968881 26 1 0 -4.889962 0.345987 -0.791428 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7952026 0.3036255 0.2619276 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 478 symmetry adapted cartesian basis functions of A symmetry. There are 450 symmetry adapted basis functions of A symmetry. 450 basis functions, 684 primitive gaussians, 478 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 831.9122439304 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 450 RedAO= T EigKep= 1.89D-06 NBF= 450 NBsUse= 449 1.00D-06 EigRej= 8.85D-07 NBFU= 449 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385055/Gau-117765.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 -0.001122 0.000106 0.000075 Ang= -0.13 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. SCF Done: E(RB3LYP) = -652.286622318 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0040 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 0.000039554 0.000992040 0.000009629 2 6 -0.000043633 -0.001208351 -0.000041526 3 6 0.000049146 0.000364511 -0.000081804 4 6 0.000122217 0.000274122 -0.000057496 5 6 -0.000261601 0.000797654 -0.000190076 6 6 -0.000334997 -0.000417681 0.000277156 7 6 0.000282666 -0.000045161 0.000158149 8 6 -0.000174681 -0.000028425 0.000022863 9 1 -0.000004196 0.000029343 -0.000013092 10 1 -0.000001725 0.000009104 -0.000000769 11 1 0.000256086 0.000109627 0.000218106 12 8 -0.001157193 -0.001380322 -0.000900808 13 6 -0.002502204 -0.001055013 0.001535645 14 6 -0.000001789 0.000583733 0.000225005 15 6 -0.000327348 -0.000262116 0.000160602 16 1 -0.000156512 -0.000019945 0.000269102 17 1 0.000459593 -0.000368501 -0.000076770 18 1 0.000306470 0.000717372 -0.000037169 19 1 -0.000473709 0.000349420 0.000078358 20 1 -0.000231961 -0.000772484 -0.000018571 21 8 0.004175584 0.001417958 -0.001553583 22 1 -0.000024466 0.000082064 0.000005250 23 8 0.000019947 0.000392643 0.000032777 24 1 -0.000023337 -0.000007046 0.000002552 25 1 -0.000153354 -0.000252379 0.000002664 26 1 0.000161442 -0.000302167 -0.000026194 ------------------------------------------------------------------- Cartesian Forces: Max 0.004175584 RMS 0.000740129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004622862 RMS 0.000562067 Search for a local minimum. Step number 4 out of a maximum of 132 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= -6.51D-05 DEPred=-4.19D-05 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 7.55D-02 DXNew= 5.0454D-01 2.2664D-01 Trust test= 1.55D+00 RLast= 7.55D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00079 0.00410 0.00565 0.00592 0.00754 Eigenvalues --- 0.00789 0.01704 0.01839 0.02107 0.02134 Eigenvalues --- 0.02172 0.02177 0.02185 0.02208 0.02217 Eigenvalues --- 0.02220 0.02467 0.03994 0.05225 0.05557 Eigenvalues --- 0.05621 0.07206 0.07421 0.09669 0.12952 Eigenvalues --- 0.15980 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16025 0.16237 Eigenvalues --- 0.21985 0.22023 0.23484 0.23527 0.24856 Eigenvalues --- 0.24999 0.25000 0.25000 0.25003 0.25655 Eigenvalues --- 0.29818 0.30837 0.30959 0.32276 0.33714 Eigenvalues --- 0.33895 0.34148 0.34188 0.34450 0.34684 Eigenvalues --- 0.35052 0.35596 0.35653 0.35765 0.35781 Eigenvalues --- 0.36236 0.41387 0.42712 0.44444 0.46222 Eigenvalues --- 0.46752 0.46931 0.47634 0.52595 0.56899 Eigenvalues --- 0.97525 1.74528 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-4.67074822D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.49437 0.50563 -2.00000 Iteration 1 RMS(Cart)= 0.14090595 RMS(Int)= 0.03594083 Iteration 2 RMS(Cart)= 0.12353605 RMS(Int)= 0.01144531 Iteration 3 RMS(Cart)= 0.03838898 RMS(Int)= 0.00066397 Iteration 4 RMS(Cart)= 0.00098225 RMS(Int)= 0.00020324 Iteration 5 RMS(Cart)= 0.00000071 RMS(Int)= 0.00020324 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86302 0.00001 -0.00008 -0.00008 -0.00016 2.86286 R2 2.05543 0.00002 -0.00008 -0.00015 -0.00023 2.05520 R3 2.06653 -0.00028 0.00229 0.00286 0.00515 2.07168 R4 2.06449 0.00033 -0.00256 -0.00303 -0.00559 2.05889 R5 2.83570 -0.00000 -0.00014 -0.00036 -0.00050 2.83521 R6 2.29643 0.00000 0.00008 0.00006 0.00015 2.29658 R7 2.63476 0.00007 0.00093 0.00193 0.00285 2.63761 R8 2.64219 0.00002 -0.00054 0.00014 -0.00049 2.64169 R9 2.62130 -0.00009 -0.00112 -0.00290 -0.00394 2.61736 R10 2.04437 0.00003 -0.00025 -0.00027 -0.00052 2.04385 R11 2.63599 -0.00030 0.00051 -0.00385 -0.00325 2.63274 R12 2.63099 -0.00030 -0.00079 -0.00745 -0.00824 2.62275 R13 2.63060 -0.00014 -0.00034 -0.00205 -0.00239 2.62821 R14 2.03489 0.00033 -0.00073 0.00336 0.00263 2.03752 R15 2.62261 0.00020 0.00019 0.00160 0.00171 2.62431 R16 2.04709 -0.00000 -0.00005 -0.00012 -0.00017 2.04693 R17 2.04416 0.00001 -0.00007 -0.00016 -0.00023 2.04393 R18 2.57807 0.00139 -0.00522 -0.00781 -0.01303 2.56504 R19 2.85502 0.00069 -0.00072 0.00322 0.00250 2.85752 R20 2.26427 0.00462 -0.01331 -0.01617 -0.02948 2.23478 R21 2.87851 0.00043 -0.00300 -0.00287 -0.00587 2.87264 R22 2.06650 0.00059 -0.00294 -0.00353 -0.00647 2.06003 R23 2.06523 0.00080 -0.00376 -0.00420 -0.00796 2.05726 R24 2.06164 0.00031 -0.00155 -0.00110 -0.00265 2.05899 R25 2.05946 0.00059 -0.00275 -0.00306 -0.00581 2.05365 R26 2.05857 0.00078 -0.00372 -0.00413 -0.00785 2.05072 A1 1.89772 -0.00002 0.00037 0.00022 0.00057 1.89829 A2 1.93485 0.00019 -0.00333 -0.00392 -0.00725 1.92760 A3 1.93643 -0.00018 0.00328 0.00416 0.00743 1.94386 A4 1.90987 -0.00004 -0.00158 -0.00219 -0.00379 1.90608 A5 1.91021 0.00005 0.00131 0.00178 0.00306 1.91327 A6 1.87456 0.00000 -0.00007 -0.00007 -0.00013 1.87443 A7 2.07437 0.00001 0.00018 0.00038 0.00053 2.07490 A8 2.10416 0.00003 -0.00051 -0.00010 -0.00065 2.10351 A9 2.10463 -0.00004 0.00029 -0.00013 0.00013 2.10476 A10 2.06042 0.00001 0.00022 0.00028 0.00049 2.06091 A11 2.14244 0.00001 -0.00003 -0.00002 -0.00006 2.14238 A12 2.08033 -0.00002 -0.00019 -0.00026 -0.00044 2.07989 A13 2.10211 -0.00018 0.00046 -0.00411 -0.00348 2.09863 A14 2.08404 0.00008 -0.00034 0.00198 0.00152 2.08556 A15 2.09704 0.00010 -0.00012 0.00213 0.00189 2.09893 A16 2.10691 0.00026 -0.00087 0.00474 0.00352 2.11043 A17 1.98346 0.00107 0.00158 0.02371 0.02444 2.00790 A18 2.19223 -0.00133 -0.00136 -0.02960 -0.03162 2.16062 A19 2.06894 0.00002 0.00103 0.00100 0.00220 2.07114 A20 2.10661 -0.00007 0.00231 0.00093 0.00314 2.10974 A21 2.10761 0.00004 -0.00335 -0.00199 -0.00546 2.10215 A22 2.11654 -0.00013 -0.00074 -0.00378 -0.00450 2.11204 A23 2.07477 0.00007 0.00102 0.00282 0.00384 2.07861 A24 2.09187 0.00006 -0.00028 0.00095 0.00066 2.09254 A25 2.09152 0.00005 0.00028 0.00239 0.00259 2.09411 A26 2.10651 -0.00003 0.00012 -0.00042 -0.00027 2.10623 A27 2.08516 -0.00002 -0.00040 -0.00197 -0.00233 2.08283 A28 2.18890 -0.00254 0.00631 -0.04091 -0.03461 2.15429 A29 1.90610 0.00034 -0.00616 0.00337 -0.00282 1.90328 A30 2.18307 -0.00090 0.00832 -0.01108 -0.00279 2.18028 A31 2.19401 0.00056 -0.00215 0.00768 0.00550 2.19951 A32 1.97627 -0.00000 -0.00168 0.00002 -0.00166 1.97461 A33 1.87300 0.00006 0.00269 0.00474 0.00743 1.88044 A34 1.87649 -0.00007 0.00148 -0.00037 0.00111 1.87760 A35 1.94453 -0.00003 -0.00040 -0.00064 -0.00104 1.94349 A36 1.94737 0.00002 0.00046 -0.00076 -0.00031 1.94706 A37 1.83892 0.00002 -0.00247 -0.00302 -0.00549 1.83343 A38 1.92227 -0.00001 -0.00112 0.00062 -0.00049 1.92178 A39 1.94142 -0.00003 0.00195 0.00222 0.00416 1.94558 A40 1.94092 0.00000 0.00218 0.00202 0.00418 1.94511 A41 1.88989 0.00004 -0.00237 -0.00320 -0.00556 1.88432 A42 1.89088 0.00001 -0.00148 -0.00241 -0.00388 1.88700 A43 1.87664 -0.00000 0.00068 0.00048 0.00113 1.87778 D1 3.14016 0.00011 -0.00036 0.01459 0.01422 -3.12880 D2 0.00651 -0.00020 0.00700 -0.00722 -0.00023 0.00629 D3 -1.04279 0.00017 -0.00413 0.00962 0.00550 -1.03729 D4 2.10675 -0.00014 0.00323 -0.01220 -0.00895 2.09780 D5 1.03852 0.00018 -0.00425 0.00968 0.00542 1.04394 D6 -2.09513 -0.00013 0.00311 -0.01213 -0.00903 -2.10416 D7 3.14117 -0.00013 -0.00695 -0.02750 -0.03439 3.10678 D8 -0.00025 -0.00016 -0.00465 -0.02575 -0.03046 -0.03070 D9 -0.00837 0.00017 -0.01431 -0.00568 -0.01993 -0.02830 D10 3.13340 0.00014 -0.01201 -0.00393 -0.01600 3.11740 D11 -3.13887 -0.00006 0.00469 0.00293 0.00767 -3.13120 D12 0.00457 -0.00004 0.00813 0.00968 0.01801 0.02258 D13 0.00255 -0.00003 0.00248 0.00124 0.00389 0.00644 D14 -3.13720 -0.00001 0.00591 0.00799 0.01423 -3.12297 D15 -3.13897 0.00003 0.00053 0.00040 0.00101 -3.13796 D16 0.00064 0.00004 -0.00266 -0.00076 -0.00337 -0.00272 D17 0.00280 0.00000 0.00285 0.00217 0.00498 0.00778 D18 -3.14077 0.00002 -0.00034 0.00101 0.00060 -3.14017 D19 -0.00710 0.00004 -0.00635 -0.00285 -0.00933 -0.01643 D20 -3.11398 0.00010 0.01819 0.03199 0.05119 -3.06279 D21 3.13264 0.00002 -0.00982 -0.00965 -0.01976 3.11288 D22 0.02576 0.00008 0.01473 0.02520 0.04076 0.06652 D23 0.00613 -0.00002 0.00476 0.00099 0.00573 0.01185 D24 3.14034 -0.00006 0.00285 -0.00837 -0.00576 3.13458 D25 3.10861 -0.00004 -0.02288 -0.03704 -0.05901 3.04960 D26 -0.04036 -0.00008 -0.02479 -0.04640 -0.07050 -0.11086 D27 -2.88301 0.00056 0.13083 0.26548 0.39647 -2.48654 D28 0.29529 0.00058 0.15679 0.30144 0.45808 0.75337 D29 -0.00072 -0.00001 0.00063 0.00251 0.00329 0.00257 D30 3.14000 -0.00001 0.00116 0.00088 0.00202 -3.14116 D31 -3.13493 0.00004 0.00252 0.01187 0.01469 -3.12024 D32 0.00579 0.00003 0.00305 0.01023 0.01342 0.01921 D33 -0.00373 0.00001 -0.00443 -0.00410 -0.00863 -0.01236 D34 3.13982 0.00000 -0.00128 -0.00295 -0.00432 3.13550 D35 3.13875 0.00002 -0.00497 -0.00245 -0.00736 3.13139 D36 -0.00090 0.00001 -0.00182 -0.00130 -0.00304 -0.00394 D37 -3.12385 -0.00020 0.03856 0.03782 0.07642 -3.04743 D38 0.01904 0.00011 0.03342 0.05698 0.09035 0.10939 D39 3.12083 0.00018 0.01648 0.04732 0.06382 -3.09854 D40 -1.00920 0.00019 0.01681 0.04994 0.06677 -0.94243 D41 0.96155 0.00020 0.01594 0.04855 0.06451 1.02606 D42 -0.02206 -0.00014 0.02171 0.02799 0.04968 0.02762 D43 2.13109 -0.00014 0.02204 0.03061 0.05263 2.18372 D44 -2.18134 -0.00012 0.02117 0.02921 0.05037 -2.13097 D45 3.13656 0.00004 0.00436 0.00864 0.01300 -3.13363 D46 -1.05111 0.00006 0.00192 0.00648 0.00839 -1.04273 D47 1.04014 0.00004 0.00553 0.00993 0.01547 1.05561 D48 1.02331 -0.00002 0.00235 0.00291 0.00526 1.02857 D49 3.11881 0.00000 -0.00010 0.00076 0.00065 3.11947 D50 -1.07312 -0.00002 0.00352 0.00421 0.00774 -1.06538 D51 -1.02671 -0.00004 0.00541 0.00761 0.01301 -1.01370 D52 1.06880 -0.00002 0.00297 0.00545 0.00841 1.07720 D53 -3.12314 -0.00004 0.00658 0.00890 0.01549 -3.10764 Item Value Threshold Converged? Maximum Force 0.004623 0.000450 NO RMS Force 0.000562 0.000300 NO Maximum Displacement 1.225805 0.001800 NO RMS Displacement 0.286243 0.001200 NO Predicted change in Energy=-3.230195D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035171 0.233857 0.018674 2 6 0 0.021715 0.153112 1.531422 3 6 0 1.321648 -0.024013 2.259282 4 6 0 1.294702 -0.053786 3.654465 5 6 0 2.470065 -0.202810 4.371873 6 6 0 3.693299 -0.344802 3.720329 7 6 0 3.715511 -0.319892 2.329939 8 6 0 2.546681 -0.154131 1.598558 9 1 0 2.596000 -0.133127 0.518288 10 1 0 4.662745 -0.430076 1.816227 11 1 0 4.608663 -0.454332 4.279474 12 8 0 2.309399 -0.316676 5.745730 13 6 0 3.161593 0.235236 6.646609 14 6 0 2.757847 -0.198409 8.037829 15 6 0 3.618811 0.417400 9.128855 16 1 0 3.291440 0.066674 10.107112 17 1 0 4.664987 0.148631 9.009287 18 1 0 3.555490 1.500709 9.120207 19 1 0 1.705940 0.054123 8.172318 20 1 0 2.793290 -1.286113 8.066439 21 8 0 4.061862 0.952568 6.375527 22 1 0 0.347881 0.028991 4.170649 23 8 0 -1.024086 0.237346 2.144731 24 1 0 -0.984270 0.374139 -0.333256 25 1 0 0.651029 1.077478 -0.314292 26 1 0 0.453831 -0.669611 -0.423506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514961 0.000000 3 C 2.596506 1.500326 0.000000 4 C 3.858514 2.484072 1.395761 0.000000 5 C 5.006968 3.766864 2.411197 1.385049 0.000000 6 C 5.236315 4.303460 2.803978 2.417084 1.393188 7 C 4.381037 3.808608 2.413114 2.772273 2.394648 8 C 2.992365 2.544476 1.397925 2.409206 2.774800 9 H 2.634793 2.781243 2.160309 3.396362 3.856272 10 H 5.008637 4.686191 3.394719 3.855441 3.375029 11 H 6.288470 5.381531 3.882116 3.396088 2.155320 12 O 6.186629 4.818153 3.635468 2.339254 1.387899 13 C 7.328304 6.002559 4.764583 3.538607 2.417544 14 C 8.479780 7.067059 5.956903 4.623374 3.677237 15 C 9.791402 8.410109 7.256916 5.965940 4.932865 16 H 10.602256 9.178292 8.091770 6.755600 5.800021 17 H 10.113041 8.802186 7.534607 6.330396 5.142646 18 H 9.840502 8.478989 7.374763 6.115714 5.160117 19 H 8.325003 6.851855 5.926025 4.537814 3.885007 20 H 8.641993 7.242889 6.122230 4.819742 3.863656 21 O 7.559125 6.358245 5.040433 4.009252 2.807730 22 H 4.168771 2.662200 2.145776 1.081559 2.144269 23 O 2.375322 1.215295 2.363027 2.782236 4.166893 24 H 1.087563 2.130231 3.492425 4.612890 5.865453 25 H 1.096286 2.158043 2.878593 4.176734 5.187309 26 H 1.089520 2.164565 2.892621 4.209056 5.222908 6 7 8 9 10 6 C 0.000000 7 C 1.390791 0.000000 8 C 2.419298 1.388726 0.000000 9 H 3.391451 2.137818 1.081599 0.000000 10 H 2.138388 1.083186 2.145053 2.458508 0.000000 11 H 1.078208 2.148601 3.395469 4.277909 2.463960 12 O 2.453206 3.693886 4.157134 5.238509 4.581713 13 C 3.030226 4.387327 5.100250 6.165379 5.101832 14 C 4.420102 5.788945 6.442885 7.521566 6.510809 15 C 5.462476 6.839460 7.627679 8.688560 7.435223 16 H 6.412628 7.798314 8.543941 9.616086 8.418196 17 H 5.400068 6.762745 7.713482 8.743978 7.216303 18 H 5.708204 7.031923 7.767329 8.808124 7.635580 19 H 4.891721 6.189641 6.630576 7.707881 7.026879 20 H 4.537042 5.889950 6.570821 7.638251 6.579727 21 O 2.978101 4.255103 5.132251 6.134716 4.802081 22 H 3.396223 3.853682 3.388792 4.291860 4.936811 23 O 5.007507 4.775835 3.633447 3.985923 5.735278 24 H 6.231218 5.446304 4.059383 3.714940 6.095557 25 H 5.249425 4.282015 2.961309 2.437553 4.785990 26 H 5.269822 4.282794 2.955416 2.400767 4.773756 11 12 13 14 15 11 H 0.000000 12 O 2.730471 0.000000 13 C 2.858819 1.357359 0.000000 14 C 4.197171 2.338549 1.512134 0.000000 15 C 5.025556 3.701211 2.530568 1.520137 0.000000 16 H 5.997323 4.486983 3.467038 2.153352 1.089573 17 H 4.768424 4.051680 2.801775 2.168260 1.086747 18 H 5.325791 4.030227 2.806290 2.166744 1.085192 19 H 4.882474 2.527841 2.116486 1.090123 2.169333 20 H 4.281184 2.561181 2.113307 1.088657 2.170753 21 O 2.582982 2.253609 1.182597 2.405920 2.839632 22 H 4.289489 2.539276 3.753650 4.562316 5.952617 23 O 6.063284 4.938245 6.147099 7.015804 8.388498 24 H 7.296886 6.948349 8.119482 9.187291 10.522441 25 H 6.253959 6.435661 7.447580 8.707726 9.920507 26 H 6.279093 6.451913 7.624779 8.782068 10.121576 16 17 18 19 20 16 H 0.000000 17 H 1.760275 0.000000 18 H 1.760727 1.752542 0.000000 19 H 2.501479 3.076590 2.532181 0.000000 20 H 2.498507 2.539824 3.075346 1.729095 0.000000 21 O 3.911916 2.819000 2.844317 3.096131 3.078985 22 H 6.626278 6.485687 6.078885 4.225909 4.784005 23 O 9.058279 8.916028 8.439543 6.619548 7.208322 24 H 11.286165 10.920077 10.547348 8.926614 9.358487 25 H 10.798110 10.193319 9.880526 8.612934 8.967302 26 H 10.931060 10.362478 10.267086 8.716637 8.827928 21 22 23 24 25 21 O 0.000000 22 H 4.416802 0.000000 23 O 6.654176 2.455616 0.000000 24 H 8.414619 4.709449 2.482079 0.000000 25 H 7.510198 4.615834 3.091703 1.780238 0.000000 26 H 7.866144 4.648175 3.098814 1.779239 1.761572 26 26 H 0.000000 Stoichiometry C11H12O3 Framework group C1[X(C11H12O3)] Deg. of freedom 72 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 -4.668476 -0.299707 0.253409 2 6 0 -3.287164 -0.902610 0.099806 3 6 0 -2.107252 0.014168 -0.035486 4 6 0 -0.838131 -0.558444 -0.133433 5 6 0 0.283363 0.246293 -0.247499 6 6 0 0.167637 1.634123 -0.286321 7 6 0 -1.099064 2.200863 -0.193728 8 6 0 -2.230444 1.406403 -0.061924 9 1 0 -3.201862 1.875986 0.013539 10 1 0 -1.197105 3.279190 -0.223582 11 1 0 1.041581 2.260201 -0.368664 12 8 0 1.478135 -0.434301 -0.436109 13 6 0 2.654340 -0.048915 0.121065 14 6 0 3.762016 -0.935797 -0.401472 15 6 0 5.117529 -0.621992 0.210842 16 1 0 5.878218 -1.282111 -0.204805 17 1 0 5.417173 0.403102 0.009813 18 1 0 5.106901 -0.755341 1.287758 19 1 0 3.473456 -1.970844 -0.217683 20 1 0 3.779816 -0.835539 -1.485357 21 8 0 2.777474 0.830569 0.902015 22 1 0 -0.738225 -1.635376 -0.131002 23 8 0 -3.137350 -2.108618 0.093251 24 1 0 -5.392891 -1.105067 0.350419 25 1 0 -4.712327 0.334443 1.146591 26 1 0 -4.926935 0.323849 -0.601828 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7544761 0.3066444 0.2688426 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 478 symmetry adapted cartesian basis functions of A symmetry. There are 450 symmetry adapted basis functions of A symmetry. 450 basis functions, 684 primitive gaussians, 478 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 834.1933288574 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 450 RedAO= T EigKep= 1.23D-06 NBF= 450 NBsUse= 450 1.00D-06 EigRej= -1.00D+00 NBFU= 450 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385055/Gau-117765.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999713 -0.023702 0.001444 -0.003160 Ang= -2.75 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. SCF Done: E(RB3LYP) = -652.286456385 A.U. after 15 cycles NFock= 15 Conv=0.83D-08 -V/T= 2.0038 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 0.000582070 0.004077216 0.000228610 2 6 -0.000335938 -0.000445205 -0.000227348 3 6 0.000396970 0.000537243 -0.000358822 4 6 0.000906554 0.000167548 -0.000458374 5 6 -0.002034042 0.000042459 -0.003196685 6 6 -0.001524881 0.001422248 0.000046619 7 6 0.001179893 0.000368020 0.000659532 8 6 -0.000801498 -0.000373328 0.000176620 9 1 -0.000070146 -0.000046128 -0.000088107 10 1 0.000005839 0.000221574 -0.000063490 11 1 0.000822608 -0.000557710 0.001302127 12 8 -0.005065098 -0.006985174 -0.004040532 13 6 -0.017316463 -0.012529225 0.013712247 14 6 0.000779121 0.002555737 0.000205199 15 6 -0.000535444 -0.002181968 0.001834661 16 1 -0.000611439 -0.000392366 0.001310161 17 1 0.002533240 -0.000543225 -0.000786666 18 1 -0.000218627 0.003599741 -0.000434968 19 1 -0.002414466 0.001015209 -0.000196281 20 1 0.000772507 -0.003745168 -0.000223621 21 8 0.023257587 0.017101778 -0.009353665 22 1 -0.000128383 0.000487955 0.000054829 23 8 0.000217768 -0.000061745 0.000167086 24 1 -0.000152528 -0.000339407 0.000022859 25 1 -0.000954102 -0.001517721 0.000276784 26 1 0.000708897 -0.001878357 -0.000568776 ------------------------------------------------------------------- Cartesian Forces: Max 0.023257587 RMS 0.004760714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030222847 RMS 0.003188933 Search for a local minimum. Step number 5 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 5 4 DE= 1.66D-04 DEPred=-3.23D-04 R=-5.14D-01 Trust test=-5.14D-01 RLast= 6.52D-01 DXMaxT set to 1.50D-01 ITU= -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00238 0.00410 0.00565 0.00601 0.00755 Eigenvalues --- 0.00791 0.01709 0.02094 0.02124 0.02172 Eigenvalues --- 0.02175 0.02183 0.02200 0.02210 0.02219 Eigenvalues --- 0.02274 0.02970 0.04020 0.05239 0.05509 Eigenvalues --- 0.05618 0.07191 0.07451 0.09651 0.12974 Eigenvalues --- 0.15902 0.15990 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16007 0.16308 Eigenvalues --- 0.21444 0.21995 0.23442 0.23522 0.23724 Eigenvalues --- 0.24918 0.25000 0.25000 0.25004 0.25023 Eigenvalues --- 0.29688 0.30124 0.30837 0.31919 0.32318 Eigenvalues --- 0.33731 0.33936 0.34148 0.34192 0.34470 Eigenvalues --- 0.34690 0.35053 0.35596 0.35764 0.35772 Eigenvalues --- 0.36170 0.41011 0.42713 0.43760 0.46175 Eigenvalues --- 0.46750 0.46929 0.47594 0.51056 0.55129 Eigenvalues --- 0.97522 1.68319 RFO step: Lambda=-4.86510248D-04 EMin= 2.37645457D-03 Quartic linear search produced a step of -0.51574. Iteration 1 RMS(Cart)= 0.04363606 RMS(Int)= 0.00111220 Iteration 2 RMS(Cart)= 0.00181168 RMS(Int)= 0.00009687 Iteration 3 RMS(Cart)= 0.00000286 RMS(Int)= 0.00009685 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009685 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86286 0.00006 0.00008 0.00005 0.00013 2.86300 R2 2.05520 0.00009 0.00012 0.00013 0.00025 2.05544 R3 2.07168 -0.00179 -0.00266 -0.00090 -0.00355 2.06813 R4 2.05889 0.00206 0.00288 0.00115 0.00404 2.06293 R5 2.83521 -0.00003 0.00026 -0.00002 0.00023 2.83544 R6 2.29658 -0.00011 -0.00007 0.00005 -0.00002 2.29655 R7 2.63761 0.00035 -0.00147 0.00140 -0.00007 2.63753 R8 2.64169 -0.00017 0.00025 -0.00050 -0.00021 2.64148 R9 2.61736 -0.00044 0.00203 -0.00148 0.00051 2.61788 R10 2.04385 0.00018 0.00027 -0.00004 0.00023 2.04408 R11 2.63274 -0.00123 0.00168 -0.00128 0.00036 2.63310 R12 2.62275 0.00204 0.00425 0.00005 0.00430 2.62705 R13 2.62821 -0.00055 0.00123 -0.00106 0.00017 2.62838 R14 2.03752 0.00143 -0.00136 0.00183 0.00048 2.03799 R15 2.62431 0.00059 -0.00088 0.00119 0.00035 2.62466 R16 2.04693 0.00001 0.00009 -0.00003 0.00006 2.04698 R17 2.04393 0.00008 0.00012 0.00007 0.00019 2.04411 R18 2.56504 0.00993 0.00672 0.00541 0.01213 2.57717 R19 2.85752 0.00140 -0.00129 0.00382 0.00253 2.86005 R20 2.23478 0.03022 0.01521 0.00446 0.01967 2.25445 R21 2.87264 0.00224 0.00303 0.00165 0.00468 2.87732 R22 2.06003 0.00254 0.00334 0.00251 0.00585 2.06588 R23 2.05726 0.00376 0.00411 0.00413 0.00823 2.06550 R24 2.05899 0.00149 0.00137 0.00118 0.00254 2.06153 R25 2.05365 0.00266 0.00299 0.00280 0.00579 2.05945 R26 2.05072 0.00361 0.00405 0.00366 0.00771 2.05843 A1 1.89829 -0.00011 -0.00029 0.00001 -0.00028 1.89801 A2 1.92760 0.00062 0.00374 -0.00108 0.00266 1.93026 A3 1.94386 -0.00060 -0.00383 0.00109 -0.00274 1.94112 A4 1.90608 0.00008 0.00195 -0.00071 0.00125 1.90733 A5 1.91327 0.00001 -0.00158 0.00061 -0.00096 1.91231 A6 1.87443 0.00001 0.00007 0.00007 0.00013 1.87456 A7 2.07490 0.00002 -0.00027 0.00036 0.00003 2.07493 A8 2.10351 0.00029 0.00033 -0.00008 0.00020 2.10371 A9 2.10476 -0.00031 -0.00007 -0.00020 -0.00032 2.10444 A10 2.06091 0.00001 -0.00025 0.00018 -0.00007 2.06084 A11 2.14238 -0.00004 0.00003 -0.00012 -0.00009 2.14229 A12 2.07989 0.00003 0.00023 -0.00006 0.00017 2.08005 A13 2.09863 -0.00050 0.00179 -0.00106 0.00066 2.09929 A14 2.08556 0.00020 -0.00078 0.00023 -0.00051 2.08505 A15 2.09893 0.00030 -0.00098 0.00080 -0.00013 2.09880 A16 2.11043 0.00047 -0.00181 0.00064 -0.00105 2.10938 A17 2.00790 0.00436 -0.01260 0.01259 0.00030 2.00820 A18 2.16062 -0.00475 0.01631 -0.01415 0.00239 2.16301 A19 2.07114 0.00053 -0.00113 0.00178 0.00057 2.07171 A20 2.10974 -0.00094 -0.00162 -0.00020 -0.00177 2.10797 A21 2.10215 0.00041 0.00282 -0.00161 0.00125 2.10340 A22 2.11204 -0.00061 0.00232 -0.00226 0.00005 2.11209 A23 2.07861 0.00038 -0.00198 0.00189 -0.00008 2.07853 A24 2.09254 0.00023 -0.00034 0.00037 0.00003 2.09257 A25 2.09411 0.00009 -0.00133 0.00101 -0.00030 2.09381 A26 2.10623 -0.00011 0.00014 -0.00049 -0.00036 2.10587 A27 2.08283 0.00003 0.00120 -0.00052 0.00067 2.08350 A28 2.15429 -0.00892 0.01785 -0.01767 0.00018 2.15448 A29 1.90328 0.00288 0.00145 -0.00235 -0.00107 1.90221 A30 2.18028 -0.00411 0.00144 0.00054 0.00181 2.18209 A31 2.19951 0.00124 -0.00284 0.00221 -0.00080 2.19871 A32 1.97461 0.00076 0.00086 -0.00205 -0.00119 1.97342 A33 1.88044 -0.00061 -0.00383 0.00165 -0.00219 1.87825 A34 1.87760 -0.00044 -0.00057 0.00036 -0.00022 1.87738 A35 1.94349 0.00010 0.00053 0.00088 0.00142 1.94491 A36 1.94706 -0.00027 0.00016 -0.00023 -0.00007 1.94698 A37 1.83343 0.00040 0.00283 -0.00044 0.00240 1.83582 A38 1.92178 0.00014 0.00025 -0.00131 -0.00106 1.92072 A39 1.94558 -0.00043 -0.00215 0.00101 -0.00113 1.94445 A40 1.94511 -0.00044 -0.00216 0.00121 -0.00094 1.94416 A41 1.88432 0.00036 0.00287 -0.00052 0.00234 1.88667 A42 1.88700 0.00022 0.00200 -0.00066 0.00134 1.88834 A43 1.87778 0.00019 -0.00058 0.00021 -0.00036 1.87742 D1 -3.12880 -0.00036 -0.00734 -0.00803 -0.01537 3.13902 D2 0.00629 -0.00027 0.00012 0.00648 0.00659 0.01288 D3 -1.03729 0.00005 -0.00284 -0.00955 -0.01240 -1.04968 D4 2.09780 0.00014 0.00462 0.00495 0.00956 2.10736 D5 1.04394 0.00009 -0.00279 -0.00947 -0.01226 1.03168 D6 -2.10416 0.00017 0.00466 0.00503 0.00970 -2.09446 D7 3.10678 0.00014 0.01773 -0.00368 0.01403 3.12081 D8 -0.03070 0.00003 0.01571 -0.00427 0.01146 -0.01924 D9 -0.02830 0.00005 0.01028 -0.01819 -0.00795 -0.03625 D10 3.11740 -0.00006 0.00825 -0.01879 -0.01051 3.10689 D11 -3.13120 -0.00026 -0.00396 -0.00203 -0.00601 -3.13721 D12 0.02258 -0.00033 -0.00929 0.00061 -0.00878 0.01379 D13 0.00644 -0.00015 -0.00200 -0.00145 -0.00354 0.00290 D14 -3.12297 -0.00022 -0.00734 0.00118 -0.00632 -3.12928 D15 -3.13796 -0.00009 -0.00052 -0.00091 -0.00147 -3.13943 D16 -0.00272 0.00010 0.00174 0.00041 0.00212 -0.00060 D17 0.00778 -0.00021 -0.00257 -0.00151 -0.00406 0.00372 D18 -3.14017 -0.00001 -0.00031 -0.00019 -0.00047 -3.14064 D19 -0.01643 0.00042 0.00481 0.00308 0.00796 -0.00848 D20 -3.06279 -0.00025 -0.02640 0.01412 -0.01277 -3.07557 D21 3.11288 0.00048 0.01019 0.00042 0.01075 3.12363 D22 0.06652 -0.00019 -0.02102 0.01146 -0.00997 0.05654 D23 0.01185 -0.00032 -0.00295 -0.00168 -0.00462 0.00724 D24 3.13458 -0.00028 0.00297 -0.00395 -0.00087 3.13372 D25 3.04960 0.00096 0.03043 -0.01211 0.01788 3.06747 D26 -0.11086 0.00099 0.03636 -0.01439 0.02163 -0.08923 D27 -2.48654 0.00014 -0.20447 0.16341 -0.04113 -2.52767 D28 0.75337 -0.00089 -0.23625 0.17383 -0.06236 0.69101 D29 0.00257 -0.00004 -0.00170 -0.00133 -0.00310 -0.00052 D30 -3.14116 -0.00001 -0.00104 0.00094 -0.00009 -3.14125 D31 -3.12024 -0.00006 -0.00758 0.00092 -0.00680 -3.12705 D32 0.01921 -0.00003 -0.00692 0.00320 -0.00380 0.01541 D33 -0.01236 0.00031 0.00445 0.00293 0.00743 -0.00493 D34 3.13550 0.00011 0.00223 0.00163 0.00390 3.13939 D35 3.13139 0.00027 0.00379 0.00064 0.00441 3.13579 D36 -0.00394 0.00008 0.00157 -0.00066 0.00087 -0.00307 D37 -3.04743 -0.00118 -0.03941 0.02205 -0.01736 -3.06479 D38 0.10939 -0.00170 -0.04660 -0.00544 -0.05205 0.05734 D39 -3.09854 -0.00035 -0.03291 0.01505 -0.01786 -3.11640 D40 -0.94243 -0.00015 -0.03443 0.01600 -0.01843 -0.96086 D41 1.02606 -0.00019 -0.03327 0.01645 -0.01682 1.00924 D42 0.02762 0.00012 -0.02562 0.04289 0.01727 0.04489 D43 2.18372 0.00032 -0.02714 0.04385 0.01670 2.20042 D44 -2.13097 0.00028 -0.02598 0.04430 0.01831 -2.11266 D45 -3.13363 -0.00005 -0.00670 0.00536 -0.00134 -3.13497 D46 -1.04273 0.00021 -0.00433 0.00449 0.00016 -1.04256 D47 1.05561 -0.00014 -0.00798 0.00627 -0.00171 1.05390 D48 1.02857 0.00012 -0.00271 0.00404 0.00132 1.02989 D49 3.11947 0.00038 -0.00034 0.00316 0.00283 3.12230 D50 -1.06538 0.00004 -0.00399 0.00495 0.00095 -1.06443 D51 -1.01370 -0.00028 -0.00671 0.00417 -0.00254 -1.01624 D52 1.07720 -0.00001 -0.00434 0.00329 -0.00104 1.07617 D53 -3.10764 -0.00036 -0.00799 0.00508 -0.00291 -3.11056 Item Value Threshold Converged? Maximum Force 0.030223 0.000450 NO RMS Force 0.003189 0.000300 NO Maximum Displacement 0.183813 0.001800 NO RMS Displacement 0.044804 0.001200 NO Predicted change in Energy=-4.038889D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033716 0.210879 0.009292 2 6 0 0.017691 0.142299 1.522685 3 6 0 1.317566 -0.018176 2.254752 4 6 0 1.285839 -0.053997 3.649653 5 6 0 2.459652 -0.195344 4.371663 6 6 0 3.687434 -0.314057 3.723619 7 6 0 3.715071 -0.279291 2.333449 8 6 0 2.546371 -0.130114 1.597954 9 1 0 2.598811 -0.104439 0.517832 10 1 0 4.666102 -0.371342 1.823130 11 1 0 4.601217 -0.416779 4.287114 12 8 0 2.295322 -0.300526 5.748079 13 6 0 3.172551 0.222474 6.651869 14 6 0 2.737564 -0.173571 8.046334 15 6 0 3.637566 0.393590 9.135680 16 1 0 3.284438 0.073320 10.116918 17 1 0 4.666401 0.053752 9.018632 18 1 0 3.646830 1.482651 9.116353 19 1 0 1.701669 0.151392 8.174571 20 1 0 2.701756 -1.265380 8.083106 21 8 0 4.136647 0.868511 6.375439 22 1 0 0.336314 0.020692 4.162352 23 8 0 -1.032069 0.199972 2.132268 24 1 0 -0.987926 0.324155 -0.346366 25 1 0 0.631384 1.062103 -0.331204 26 1 0 0.473329 -0.690284 -0.422404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515032 0.000000 3 C 2.596696 1.500449 0.000000 4 C 3.858783 2.484094 1.395722 0.000000 5 C 5.008040 3.767472 2.411858 1.385321 0.000000 6 C 5.236548 4.303415 2.803817 2.416766 1.393378 7 C 4.381136 3.808634 2.412966 2.772061 2.395295 8 C 2.992250 2.544425 1.397812 2.409192 2.775831 9 H 2.633960 2.780789 2.160074 3.396283 3.857413 10 H 5.008791 4.686344 3.394660 3.855266 3.375561 11 H 6.289338 5.381760 3.882234 3.395540 2.154641 12 O 6.189513 4.820544 3.638552 2.341628 1.390176 13 C 7.346853 6.022299 4.778443 3.556601 2.425311 14 C 8.488383 7.074989 5.965146 4.631696 3.685230 15 C 9.813872 8.433524 7.273179 5.985603 4.942690 16 H 10.618391 9.194413 8.104974 6.770238 5.810371 17 H 10.131864 8.820859 7.547843 6.345529 5.150350 18 H 9.879806 8.522382 7.399968 6.149827 5.170798 19 H 8.334110 6.861738 5.934690 4.548624 3.893183 20 H 8.630426 7.226679 6.118922 4.809134 3.870194 21 O 7.602260 6.406434 5.070847 4.050683 2.821209 22 H 4.168411 2.661606 2.145531 1.081682 2.144539 23 O 2.375510 1.215283 2.362916 2.782024 4.166927 24 H 1.087694 2.130186 3.492606 4.613153 5.866470 25 H 1.094407 2.158603 2.885311 4.185835 5.200067 26 H 1.091657 2.164295 2.886456 4.200796 5.212822 6 7 8 9 10 6 C 0.000000 7 C 1.390879 0.000000 8 C 2.419569 1.388909 0.000000 9 H 3.392065 2.138475 1.081698 0.000000 10 H 2.138441 1.083217 2.145263 2.459417 0.000000 11 H 1.078460 2.149642 3.396491 4.279564 2.465256 12 O 2.456949 3.698085 4.161202 5.242712 4.585939 13 C 3.021195 4.381192 5.104750 6.169477 5.089207 14 C 4.428076 5.796874 6.451361 7.530097 6.518177 15 C 5.458357 6.835871 7.634284 8.694501 7.424042 16 H 6.417690 7.803344 8.553297 9.625182 8.419836 17 H 5.397298 6.760741 7.719767 8.750059 7.208047 18 H 5.684311 7.008344 7.767777 8.806348 7.593900 19 H 4.896007 6.193382 6.636615 7.713362 7.028650 20 H 4.569651 5.920957 6.585604 7.654525 6.621575 21 O 2.938096 4.222897 5.133283 6.133769 4.747744 22 H 3.396255 3.853684 3.388692 4.291512 4.936873 23 O 5.007028 4.775511 3.633137 3.985267 5.735078 24 H 6.231459 5.446443 4.059310 3.714191 6.095774 25 H 5.260689 4.290552 2.968199 2.439764 4.793211 26 H 5.259422 4.274638 2.948413 2.396858 4.766916 11 12 13 14 15 11 H 0.000000 12 O 2.732231 0.000000 13 C 2.835806 1.363780 0.000000 14 C 4.202867 2.343859 1.513472 0.000000 15 C 5.009383 3.709348 2.532754 1.522613 0.000000 16 H 5.996726 4.494983 3.470062 2.155770 1.090917 17 H 4.755304 4.055126 2.803858 2.171969 1.089812 18 H 5.276386 4.043708 2.808322 2.171354 1.089272 19 H 4.882880 2.538606 2.118294 1.093218 2.174877 20 H 4.328699 2.559001 2.117498 1.093015 2.176198 21 O 2.495776 2.269517 1.193005 2.415628 2.844919 22 H 4.289096 2.540752 3.779239 4.570455 5.980912 23 O 6.062809 4.939242 6.173016 7.023236 8.419666 24 H 7.297714 6.950697 8.142186 9.195892 10.550317 25 H 6.267018 6.448498 7.478356 8.726169 9.955197 26 H 6.268478 6.445651 7.626549 8.781416 10.126409 16 17 18 19 20 16 H 0.000000 17 H 1.765343 0.000000 18 H 1.765977 1.758075 0.000000 19 H 2.506784 3.084089 2.538279 0.000000 20 H 2.503603 2.544631 3.084225 1.736602 0.000000 21 O 3.918834 2.816193 2.851264 3.111311 3.086832 22 H 6.644626 6.506473 6.135061 4.240186 4.756218 23 O 9.077605 8.939572 8.503812 6.632127 7.176432 24 H 11.304703 10.942930 10.600289 8.937009 9.337900 25 H 10.824955 10.233160 9.926032 8.621085 8.972415 26 H 10.934474 10.357055 10.284972 8.724976 8.811375 21 22 23 24 25 21 O 0.000000 22 H 4.478737 0.000000 23 O 6.720645 2.454762 0.000000 24 H 8.469961 4.708953 2.482135 0.000000 25 H 7.569901 4.622083 3.095003 1.779597 0.000000 26 H 7.877842 4.641578 3.095986 1.780488 1.761862 26 26 H 0.000000 Stoichiometry C11H12O3 Framework group C1[X(C11H12O3)] Deg. of freedom 72 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 -4.679207 -0.281652 0.237437 2 6 0 -3.299674 -0.894104 0.106620 3 6 0 -2.113024 0.014397 -0.026933 4 6 0 -0.847721 -0.567168 -0.120902 5 6 0 0.279780 0.228803 -0.240427 6 6 0 0.173369 1.617570 -0.279192 7 6 0 -1.089250 2.193568 -0.186646 8 6 0 -2.226916 1.407203 -0.058532 9 1 0 -3.195602 1.883172 0.013383 10 1 0 -1.179330 3.272622 -0.216429 11 1 0 1.052556 2.236234 -0.364997 12 8 0 1.473823 -0.462973 -0.408642 13 6 0 2.662909 -0.048157 0.114711 14 6 0 3.759645 -0.978682 -0.356343 15 6 0 5.128802 -0.619250 0.204522 16 1 0 5.880929 -1.314782 -0.170499 17 1 0 5.425311 0.388621 -0.085253 18 1 0 5.136617 -0.664158 1.292840 19 1 0 3.470276 -1.996633 -0.082179 20 1 0 3.757173 -0.964866 -1.449268 21 8 0 2.807243 0.908493 0.812743 22 1 0 -0.755207 -1.644815 -0.108482 23 8 0 -3.158693 -2.101113 0.093753 24 1 0 -5.410709 -1.082315 0.320624 25 1 0 -4.735732 0.353356 1.126985 26 1 0 -4.917548 0.343129 -0.625440 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7657553 0.3056463 0.2672841 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 478 symmetry adapted cartesian basis functions of A symmetry. There are 450 symmetry adapted basis functions of A symmetry. 450 basis functions, 684 primitive gaussians, 478 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 833.2351702500 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 450 RedAO= T EigKep= 1.22D-06 NBF= 450 NBsUse= 450 1.00D-06 EigRej= -1.00D+00 NBFU= 450 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/385055/Gau-117765.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999848 -0.017224 0.001196 -0.002225 Ang= -1.99 deg. B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999973 0.007329 -0.000240 0.000964 Ang= 0.85 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) = -652.287118948 A.U. after 13 cycles NFock= 13 Conv=0.91D-08 -V/T= 2.0039 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 0.000358994 0.002729616 0.000087210 2 6 -0.000420177 -0.002908768 -0.000222394 3 6 0.000352072 0.000869711 -0.000262046 4 6 0.000607455 0.000058572 0.000188372 5 6 -0.001144553 0.001222184 -0.002258518 6 6 -0.000848573 0.000534112 0.000295143 7 6 0.000707735 -0.000160810 0.000482193 8 6 -0.000461446 0.000116399 0.000187502 9 1 -0.000011320 0.000019586 -0.000020029 10 1 -0.000019983 0.000153498 -0.000026439 11 1 0.000448635 -0.000262088 0.000771418 12 8 -0.002254629 -0.002802977 -0.001924248 13 6 -0.005242371 -0.007845622 0.007118711 14 6 -0.000164273 0.002693984 -0.000084401 15 6 -0.000094508 -0.000867245 0.001279066 16 1 -0.000206154 -0.000010001 0.000495286 17 1 0.000500392 -0.000109859 -0.000459799 18 1 -0.000018036 0.000879264 -0.000317250 19 1 -0.000517054 0.000349984 -0.000022764 20 1 0.000543447 -0.000831795 -0.000545585 21 8 0.007934069 0.006596052 -0.004882904 22 1 -0.000116273 0.000297737 0.000020637 23 8 0.000215013 0.000918610 0.000160606 24 1 -0.000046476 -0.000245947 0.000033001 25 1 -0.000305696 -0.000647141 -0.000102850 26 1 0.000203710 -0.000747055 0.000010082 ------------------------------------------------------------------- Cartesian Forces: Max 0.007934069 RMS 0.002058128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011115096 RMS 0.001443186 Search for a local minimum. Step number 6 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 4 6 DE= -4.97D-04 DEPred=-4.04D-04 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 5.67D-01 DXNew= 2.5227D-01 1.7020D+00 Trust test= 1.23D+00 RLast= 5.67D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00070 0.00410 0.00565 0.00599 0.00755 Eigenvalues --- 0.00855 0.01712 0.02082 0.02134 0.02170 Eigenvalues --- 0.02174 0.02183 0.02199 0.02210 0.02219 Eigenvalues --- 0.02239 0.03545 0.04252 0.05252 0.05583 Eigenvalues --- 0.05641 0.07201 0.07506 0.09670 0.13008 Eigenvalues --- 0.15925 0.15991 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16013 0.16395 Eigenvalues --- 0.21982 0.22041 0.23483 0.23525 0.24680 Eigenvalues --- 0.24993 0.25000 0.25000 0.25001 0.25777 Eigenvalues --- 0.29768 0.30836 0.31207 0.32238 0.32584 Eigenvalues --- 0.33731 0.33953 0.34146 0.34199 0.34475 Eigenvalues --- 0.34687 0.35053 0.35596 0.35763 0.35772 Eigenvalues --- 0.36167 0.40972 0.42705 0.44242 0.46292 Eigenvalues --- 0.46777 0.46944 0.47615 0.50281 0.54610 Eigenvalues --- 0.97521 1.20353 RFO step: Lambda=-5.90365498D-04 EMin= 7.01197136D-04 Quartic linear search produced a step of 0.07339. Iteration 1 RMS(Cart)= 0.12932363 RMS(Int)= 0.01571621 Iteration 2 RMS(Cart)= 0.06491912 RMS(Int)= 0.00176033 Iteration 3 RMS(Cart)= 0.00262643 RMS(Int)= 0.00006742 Iteration 4 RMS(Cart)= 0.00000443 RMS(Int)= 0.00006741 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006741 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86300 0.00002 -0.00000 0.00003 0.00003 2.86302 R2 2.05544 0.00001 0.00000 0.00009 0.00009 2.05553 R3 2.06813 -0.00064 0.00012 -0.00058 -0.00046 2.06767 R4 2.06293 0.00069 -0.00011 0.00071 0.00060 2.06353 R5 2.83544 -0.00008 -0.00002 -0.00018 -0.00020 2.83524 R6 2.29655 -0.00006 0.00001 0.00007 0.00007 2.29663 R7 2.63753 0.00021 0.00020 0.00257 0.00277 2.64030 R8 2.64148 -0.00006 -0.00005 -0.00071 -0.00078 2.64071 R9 2.61788 -0.00067 -0.00025 -0.00360 -0.00384 2.61403 R10 2.04408 0.00013 -0.00002 -0.00001 -0.00004 2.04405 R11 2.63310 -0.00092 -0.00021 -0.00325 -0.00345 2.62965 R12 2.62705 0.00074 -0.00029 -0.00048 -0.00077 2.62628 R13 2.62838 -0.00052 -0.00016 -0.00241 -0.00257 2.62581 R14 2.03799 0.00081 0.00023 0.00360 0.00383 2.04182 R15 2.62466 0.00035 0.00015 0.00215 0.00229 2.62695 R16 2.04698 -0.00002 -0.00001 -0.00011 -0.00012 2.04686 R17 2.04411 0.00002 -0.00000 0.00002 0.00002 2.04413 R18 2.57717 0.00380 -0.00007 0.00549 0.00543 2.58260 R19 2.86005 -0.00025 0.00037 0.00210 0.00246 2.86251 R20 2.25445 0.01112 -0.00072 0.00146 0.00074 2.25519 R21 2.87732 0.00078 -0.00009 0.00092 0.00084 2.87816 R22 2.06588 0.00059 -0.00005 0.00138 0.00133 2.06722 R23 2.06550 0.00079 0.00002 0.00291 0.00293 2.06843 R24 2.06153 0.00052 -0.00001 0.00086 0.00085 2.06239 R25 2.05945 0.00056 -0.00000 0.00175 0.00174 2.06119 R26 2.05843 0.00088 -0.00001 0.00252 0.00251 2.06094 A1 1.89801 -0.00008 0.00002 -0.00005 -0.00003 1.89798 A2 1.93026 0.00066 -0.00034 -0.00140 -0.00174 1.92852 A3 1.94112 -0.00063 0.00034 0.00152 0.00186 1.94298 A4 1.90733 0.00001 -0.00019 -0.00051 -0.00070 1.90663 A5 1.91231 0.00004 0.00015 0.00029 0.00044 1.91275 A6 1.87456 0.00000 0.00000 0.00013 0.00014 1.87470 A7 2.07493 -0.00001 0.00004 0.00040 0.00037 2.07530 A8 2.10371 0.00020 -0.00003 -0.00016 -0.00026 2.10345 A9 2.10444 -0.00018 -0.00001 -0.00052 -0.00061 2.10384 A10 2.06084 -0.00004 0.00003 0.00013 0.00017 2.06100 A11 2.14229 0.00002 -0.00001 -0.00012 -0.00013 2.14216 A12 2.08005 0.00002 -0.00002 -0.00001 -0.00004 2.08002 A13 2.09929 -0.00057 -0.00021 -0.00338 -0.00357 2.09573 A14 2.08505 0.00023 0.00007 0.00098 0.00104 2.08609 A15 2.09880 0.00035 0.00013 0.00237 0.00249 2.10129 A16 2.10938 0.00071 0.00018 0.00305 0.00319 2.11257 A17 2.00820 0.00274 0.00182 0.02495 0.02665 2.03485 A18 2.16301 -0.00342 -0.00214 -0.02900 -0.03120 2.13181 A19 2.07171 0.00019 0.00020 0.00275 0.00297 2.07469 A20 2.10797 -0.00052 0.00010 -0.00122 -0.00113 2.10684 A21 2.10340 0.00032 -0.00031 -0.00155 -0.00187 2.10153 A22 2.11209 -0.00046 -0.00033 -0.00471 -0.00504 2.10705 A23 2.07853 0.00028 0.00028 0.00375 0.00403 2.08255 A24 2.09257 0.00019 0.00005 0.00096 0.00101 2.09358 A25 2.09381 0.00011 0.00017 0.00234 0.00250 2.09631 A26 2.10587 -0.00007 -0.00005 -0.00096 -0.00100 2.10487 A27 2.08350 -0.00004 -0.00012 -0.00138 -0.00150 2.08200 A28 2.15448 -0.00694 -0.00253 -0.04029 -0.04282 2.11166 A29 1.90221 0.00309 -0.00029 0.00218 0.00171 1.90392 A30 2.18209 -0.00429 -0.00007 -0.00728 -0.00753 2.17456 A31 2.19871 0.00122 0.00034 0.00575 0.00591 2.20462 A32 1.97342 0.00095 -0.00021 -0.00128 -0.00149 1.97192 A33 1.87825 -0.00026 0.00039 0.00365 0.00403 1.88228 A34 1.87738 -0.00079 0.00007 -0.00323 -0.00317 1.87421 A35 1.94491 -0.00022 0.00003 0.00164 0.00166 1.94657 A36 1.94698 -0.00008 -0.00003 -0.00066 -0.00069 1.94629 A37 1.83582 0.00034 -0.00023 -0.00004 -0.00026 1.83556 A38 1.92072 0.00029 -0.00011 -0.00070 -0.00081 1.91990 A39 1.94445 -0.00040 0.00022 0.00066 0.00088 1.94533 A40 1.94416 -0.00037 0.00024 0.00084 0.00108 1.94524 A41 1.88667 0.00023 -0.00024 -0.00011 -0.00034 1.88632 A42 1.88834 0.00010 -0.00019 -0.00083 -0.00102 1.88732 A43 1.87742 0.00018 0.00006 0.00009 0.00015 1.87756 D1 3.13902 0.00009 -0.00008 -0.01097 -0.01105 3.12797 D2 0.01288 -0.00059 0.00047 0.00986 0.01032 0.02320 D3 -1.04968 0.00046 -0.00051 -0.01248 -0.01298 -1.06266 D4 2.10736 -0.00022 0.00005 0.00835 0.00839 2.11576 D5 1.03168 0.00049 -0.00050 -0.01224 -0.01274 1.01893 D6 -2.09446 -0.00020 0.00005 0.00858 0.00863 -2.08583 D7 3.12081 -0.00024 -0.00149 -0.00173 -0.00321 3.11760 D8 -0.01924 -0.00029 -0.00139 -0.00079 -0.00221 -0.02145 D9 -0.03625 0.00045 -0.00205 -0.02256 -0.02458 -0.06083 D10 3.10689 0.00040 -0.00195 -0.02162 -0.02358 3.08331 D11 -3.13721 -0.00015 0.00012 -0.00232 -0.00218 -3.13939 D12 0.01379 -0.00018 0.00068 0.00084 0.00158 0.01538 D13 0.00290 -0.00010 0.00003 -0.00323 -0.00315 -0.00025 D14 -3.12928 -0.00014 0.00058 -0.00007 0.00062 -3.12866 D15 -3.13943 0.00005 -0.00003 -0.00104 -0.00105 -3.14048 D16 -0.00060 0.00008 -0.00009 -0.00065 -0.00072 -0.00133 D17 0.00372 0.00000 0.00007 -0.00009 -0.00004 0.00369 D18 -3.14064 0.00003 0.00001 0.00030 0.00029 -3.14035 D19 -0.00848 0.00016 -0.00010 0.00445 0.00431 -0.00416 D20 -3.07557 -0.00003 0.00282 0.02018 0.02332 -3.05224 D21 3.12363 0.00019 -0.00066 0.00126 0.00051 3.12414 D22 0.05654 -0.00000 0.00226 0.01699 0.01952 0.07606 D23 0.00724 -0.00011 0.00008 -0.00226 -0.00220 0.00504 D24 3.13372 -0.00010 -0.00049 -0.00373 -0.00430 3.12942 D25 3.06747 0.00039 -0.00302 -0.01690 -0.01962 3.04785 D26 -0.08923 0.00041 -0.00359 -0.01837 -0.02172 -0.11095 D27 -2.52767 0.00026 0.02608 0.24132 0.26742 -2.26025 D28 0.69101 -0.00015 0.02904 0.25595 0.28496 0.97597 D29 -0.00052 0.00001 0.00001 -0.00107 -0.00101 -0.00154 D30 -3.14125 -0.00004 0.00014 0.00067 0.00081 -3.14044 D31 -3.12705 0.00001 0.00058 0.00039 0.00107 -3.12597 D32 0.01541 -0.00005 0.00071 0.00214 0.00290 0.01831 D33 -0.00493 0.00005 -0.00009 0.00225 0.00213 -0.00280 D34 3.13939 0.00001 -0.00003 0.00187 0.00181 3.14120 D35 3.13579 0.00010 -0.00022 0.00049 0.00029 3.13609 D36 -0.00307 0.00007 -0.00016 0.00011 -0.00002 -0.00309 D37 -3.06479 -0.00159 0.00433 -0.02058 -0.01613 -3.08092 D38 0.05734 -0.00021 0.00281 0.01470 0.01739 0.07474 D39 -3.11640 0.00061 0.00337 0.05522 0.05863 -3.05777 D40 -0.96086 0.00077 0.00355 0.05908 0.06267 -0.89820 D41 1.00924 0.00066 0.00350 0.05923 0.06277 1.07201 D42 0.04489 -0.00071 0.00491 0.01969 0.02457 0.06946 D43 2.20042 -0.00055 0.00509 0.02356 0.02861 2.22903 D44 -2.11266 -0.00066 0.00504 0.02371 0.02871 -2.08395 D45 -3.13497 0.00014 0.00086 0.00823 0.00909 -3.12588 D46 -1.04256 0.00036 0.00063 0.00806 0.00868 -1.03388 D47 1.05390 0.00006 0.00101 0.00920 0.01021 1.06411 D48 1.02989 -0.00004 0.00048 0.00319 0.00367 1.03356 D49 3.12230 0.00018 0.00026 0.00301 0.00327 3.12556 D50 -1.06443 -0.00011 0.00064 0.00415 0.00479 -1.05964 D51 -1.01624 -0.00027 0.00077 0.00260 0.00337 -1.01287 D52 1.07617 -0.00005 0.00054 0.00243 0.00297 1.07913 D53 -3.11056 -0.00034 0.00092 0.00356 0.00449 -3.10607 Item Value Threshold Converged? Maximum Force 0.011115 0.000450 NO RMS Force 0.001443 0.000300 NO Maximum Displacement 0.845036 0.001800 NO RMS Displacement 0.184894 0.001200 NO Predicted change in Energy=-3.963847D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.053640 0.349900 0.047149 2 6 0 0.039903 0.229686 1.557355 3 6 0 1.331715 -0.025957 2.276311 4 6 0 1.303924 -0.104659 3.671003 5 6 0 2.471510 -0.336317 4.375676 6 6 0 3.686593 -0.499402 3.717353 7 6 0 3.714147 -0.419979 2.330381 8 6 0 2.549453 -0.183609 1.609233 9 1 0 2.597682 -0.125877 0.530144 10 1 0 4.655823 -0.546877 1.810419 11 1 0 4.597220 -0.668972 4.273638 12 8 0 2.345259 -0.510280 5.748720 13 6 0 3.121459 0.198538 6.622122 14 6 0 2.823942 -0.260995 8.034518 15 6 0 3.557671 0.553475 9.091864 16 1 0 3.321647 0.172395 10.086931 17 1 0 4.638751 0.500925 8.956933 18 1 0 3.271865 1.605301 9.054570 19 1 0 1.740215 -0.222238 8.178406 20 1 0 3.083044 -1.322766 8.094379 21 8 0 3.893578 1.051145 6.304173 22 1 0 0.362529 0.004529 4.192395 23 8 0 -1.005769 0.300532 2.172627 24 1 0 -0.963456 0.519152 -0.299329 25 1 0 0.684900 1.187394 -0.264787 26 1 0 0.454001 -0.552561 -0.419415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515046 0.000000 3 C 2.596904 1.500343 0.000000 4 C 3.860331 2.485366 1.397187 0.000000 5 C 5.005311 3.765103 2.408898 1.383288 0.000000 6 C 5.233551 4.300640 2.801107 2.415591 1.391551 7 C 4.382371 3.810473 2.415400 2.775944 2.394656 8 C 2.992293 2.543884 1.397402 2.410077 2.771751 9 H 2.632830 2.779176 2.159110 3.396948 3.853352 10 H 5.009333 4.687623 3.396778 3.859087 3.375811 11 H 6.288516 5.380978 3.881534 3.395205 2.154000 12 O 6.204784 4.840430 3.649584 2.359198 1.389767 13 C 7.257045 5.928644 4.705280 3.479147 2.398963 14 C 8.476192 7.067197 5.953060 4.623327 3.676548 15 C 9.701884 8.321559 7.193218 5.907473 4.920762 16 H 10.559764 9.139299 8.062565 6.731426 5.796547 17 H 10.021492 8.716463 7.472938 6.279240 5.136714 18 H 9.647105 8.279258 7.236710 5.981600 5.128596 19 H 8.324015 6.850811 5.919470 4.529995 3.874089 20 H 8.759738 7.375872 6.212792 4.920905 3.895614 21 O 7.374769 6.169107 4.893563 3.869854 2.768831 22 H 4.171062 2.664248 2.147470 1.081664 2.144194 23 O 2.375383 1.215323 2.362452 2.782804 4.165390 24 H 1.087740 2.130211 3.492689 4.614509 5.864000 25 H 1.094161 2.157181 2.889251 4.188441 5.200728 26 H 1.091973 2.165874 2.883511 4.201727 5.206727 6 7 8 9 10 6 C 0.000000 7 C 1.389517 0.000000 8 C 2.415985 1.390122 0.000000 9 H 3.388739 2.138655 1.081708 0.000000 10 H 2.139639 1.083152 2.146913 2.460141 0.000000 11 H 1.080486 2.148968 3.395289 4.278652 2.466939 12 O 2.434286 3.683347 4.157375 5.238800 4.566209 13 C 3.040425 4.376400 5.059870 6.123054 5.105135 14 C 4.408959 5.775371 6.431611 7.509000 6.494376 15 C 5.478188 6.832989 7.586143 8.642115 7.445545 16 H 6.415296 7.789032 8.520234 9.588810 8.414156 17 H 5.418529 6.753824 7.669580 8.693079 7.222938 18 H 5.752187 7.036482 7.691236 8.724525 7.682768 19 H 4.875059 6.175346 6.618942 7.696782 7.011235 20 H 4.494503 5.868303 6.606021 7.673707 6.524093 21 O 3.023024 4.241158 5.037236 6.033585 4.829960 22 H 3.395440 3.857543 3.389802 4.292435 4.940671 23 O 5.004432 4.777199 3.631998 3.983018 5.736107 24 H 6.228494 5.447689 4.059188 3.712922 6.096208 25 H 5.264302 4.300568 2.977945 2.452617 4.804415 26 H 5.250269 4.267026 2.939806 2.383084 4.756838 11 12 13 14 15 11 H 0.000000 12 O 2.696735 0.000000 13 C 2.906170 1.366653 0.000000 14 C 4.177939 2.348648 1.514777 0.000000 15 C 5.078419 3.711889 2.532959 1.523056 0.000000 16 H 6.010770 4.498827 3.470685 2.155907 1.091369 17 H 4.827384 4.071274 2.800885 2.173684 1.090735 18 H 5.457673 4.032731 2.813966 2.173523 1.090603 19 H 4.858936 2.520401 2.122948 1.093924 2.176988 20 H 4.161519 2.589705 2.117400 1.094566 2.177275 21 O 2.752633 2.268009 1.193397 2.420728 2.851618 22 H 4.288684 2.572624 3.681427 4.570664 5.874952 23 O 6.061987 4.967419 6.069796 7.024512 8.292455 24 H 7.296903 6.970382 8.043371 9.187275 10.422872 25 H 6.272930 6.465382 7.371850 8.692053 9.808240 26 H 6.261355 6.451709 7.567214 8.784681 10.065809 16 17 18 19 20 16 H 0.000000 17 H 1.766236 0.000000 18 H 1.766767 1.759988 0.000000 19 H 2.509806 3.087164 2.540376 0.000000 20 H 2.502539 2.547563 3.087264 1.738221 0.000000 21 O 3.925374 2.809833 2.873725 3.125895 3.081762 22 H 6.597735 6.421317 5.887907 4.223474 4.938460 23 O 9.021040 8.827660 8.207418 6.624433 7.377034 24 H 11.240852 10.819586 10.325361 8.929249 9.498482 25 H 10.730365 10.057052 9.680777 8.624863 9.051390 26 H 10.914773 10.321719 10.116972 8.699770 8.943700 21 22 23 24 25 21 O 0.000000 22 H 4.245387 0.000000 23 O 6.452650 2.457503 0.000000 24 H 8.214623 4.711545 2.481965 0.000000 25 H 7.312005 4.622722 3.096106 1.778994 0.000000 26 H 7.720700 4.646236 3.094734 1.781059 1.762006 26 26 H 0.000000 Stoichiometry C11H12O3 Framework group C1[X(C11H12O3)] Deg. of freedom 72 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 -4.628764 -0.344362 0.339150 2 6 0 -3.246081 -0.924347 0.121960 3 6 0 -2.083568 0.011153 -0.034342 4 6 0 -0.812044 -0.542374 -0.204541 5 6 0 0.289154 0.282074 -0.349909 6 6 0 0.155543 1.667115 -0.334962 7 6 0 -1.108956 2.217356 -0.164567 8 6 0 -2.224114 1.401308 -0.013153 9 1 0 -3.197511 1.854402 0.118360 10 1 0 -1.221501 3.294581 -0.152865 11 1 0 1.020728 2.306130 -0.437752 12 8 0 1.500792 -0.340979 -0.624116 13 6 0 2.619006 -0.058666 0.109121 14 6 0 3.795481 -0.817153 -0.469803 15 6 0 5.068040 -0.658034 0.351765 16 1 0 5.885678 -1.209267 -0.115885 17 1 0 5.365495 0.388580 0.428066 18 1 0 4.938436 -1.038336 1.365662 19 1 0 3.505021 -1.867891 -0.560648 20 1 0 3.935264 -0.468698 -1.497964 21 8 0 2.641403 0.661331 1.060593 22 1 0 -0.698349 -1.617646 -0.233868 23 8 0 -3.087331 -2.126262 0.037055 24 1 0 -5.342461 -1.161578 0.416427 25 1 0 -4.656112 0.246518 1.259640 26 1 0 -4.915793 0.316065 -0.481737 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7005176 0.3103955 0.2740612 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 478 symmetry adapted cartesian basis functions of A symmetry. There are 450 symmetry adapted basis functions of A symmetry. 450 basis functions, 684 primitive gaussians, 478 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 834.7452142193 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 450 RedAO= T EigKep= 1.34D-06 NBF= 450 NBsUse= 450 1.00D-06 EigRej= -1.00D+00 NBFU= 450 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385055/Gau-117765.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999581 -0.028670 0.001991 -0.003432 Ang= -3.32 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. SCF Done: E(RB3LYP) = -652.287414970 A.U. after 15 cycles NFock= 15 Conv=0.51D-08 -V/T= 2.0039 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 0.000595432 0.003522186 0.000216552 2 6 -0.001036777 -0.005872255 -0.000636766 3 6 0.000692319 0.001998763 -0.000045759 4 6 0.000623763 -0.000251039 0.000339730 5 6 -0.001557558 -0.000345149 -0.003347894 6 6 -0.000026500 0.001296743 -0.000570347 7 6 0.000371803 -0.000035905 0.000200114 8 6 -0.000322101 0.000186307 0.000210605 9 1 -0.000035332 0.000009120 -0.000036259 10 1 -0.000033081 0.000222729 -0.000056938 11 1 -0.000084432 -0.000628626 0.000930092 12 8 -0.000220568 -0.002558905 -0.000812564 13 6 -0.006763474 -0.005051708 0.008331052 14 6 0.000694772 0.001525807 -0.000727183 15 6 0.000466033 -0.000621564 0.001659790 16 1 -0.000097295 0.000085906 0.000303683 17 1 -0.000164286 0.000049194 -0.000466543 18 1 -0.000086384 0.000013931 -0.000463167 19 1 0.000184023 0.000408693 -0.000550375 20 1 0.000553668 0.000021590 -0.000247660 21 8 0.006133910 0.005240917 -0.004473906 22 1 -0.000158009 0.000239222 -0.000030826 23 8 0.000447926 0.001957658 0.000334552 24 1 -0.000036110 -0.000300463 0.000041301 25 1 -0.000175737 -0.000508557 -0.000401251 26 1 0.000033994 -0.000604594 0.000299967 ------------------------------------------------------------------- Cartesian Forces: Max 0.008331052 RMS 0.002018107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008904844 RMS 0.001208923 Search for a local minimum. Step number 7 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 DE= -2.96D-04 DEPred=-3.96D-04 R= 7.47D-01 TightC=F SS= 1.41D+00 RLast= 4.18D-01 DXNew= 4.2426D-01 1.2543D+00 Trust test= 7.47D-01 RLast= 4.18D-01 DXMaxT set to 4.24D-01 ITU= 1 1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00136 0.00410 0.00565 0.00601 0.00753 Eigenvalues --- 0.01557 0.01670 0.01725 0.02128 0.02171 Eigenvalues --- 0.02174 0.02179 0.02191 0.02210 0.02220 Eigenvalues --- 0.02326 0.03671 0.04384 0.05213 0.05543 Eigenvalues --- 0.05627 0.07190 0.07411 0.09631 0.13081 Eigenvalues --- 0.15425 0.15986 0.15994 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16037 0.16193 Eigenvalues --- 0.19762 0.22080 0.22435 0.23490 0.23734 Eigenvalues --- 0.24866 0.24988 0.25000 0.25000 0.25322 Eigenvalues --- 0.27823 0.29817 0.30837 0.31617 0.32286 Eigenvalues --- 0.33738 0.33907 0.34151 0.34171 0.34470 Eigenvalues --- 0.34686 0.35052 0.35403 0.35600 0.35772 Eigenvalues --- 0.35781 0.36345 0.42279 0.42779 0.46040 Eigenvalues --- 0.46754 0.46937 0.47613 0.48792 0.54573 Eigenvalues --- 0.85682 0.97523 RFO step: Lambda=-1.75313864D-03 EMin= 1.35682149D-03 Quartic linear search produced a step of -0.09062. Iteration 1 RMS(Cart)= 0.09490818 RMS(Int)= 0.00261814 Iteration 2 RMS(Cart)= 0.00900929 RMS(Int)= 0.00027167 Iteration 3 RMS(Cart)= 0.00003288 RMS(Int)= 0.00027143 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027143 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86302 0.00002 -0.00000 0.00024 0.00023 2.86326 R2 2.05553 -0.00003 -0.00001 0.00035 0.00034 2.05587 R3 2.06767 -0.00038 0.00004 -0.00652 -0.00648 2.06119 R4 2.06353 0.00038 -0.00005 0.00712 0.00707 2.07060 R5 2.83524 -0.00009 0.00002 0.00007 0.00009 2.83533 R6 2.29663 -0.00010 -0.00001 -0.00005 -0.00006 2.29657 R7 2.64030 0.00016 -0.00025 0.00306 0.00280 2.64310 R8 2.64071 -0.00019 0.00007 -0.00123 -0.00121 2.63950 R9 2.61403 -0.00073 0.00035 -0.00511 -0.00472 2.60932 R10 2.04405 0.00015 0.00000 0.00065 0.00066 2.04470 R11 2.62965 -0.00037 0.00031 -0.00427 -0.00391 2.62574 R12 2.62628 0.00257 0.00007 0.01046 0.01053 2.63681 R13 2.62581 -0.00024 0.00023 -0.00309 -0.00285 2.62296 R14 2.04182 0.00051 -0.00035 0.00605 0.00570 2.04752 R15 2.62695 0.00011 -0.00021 0.00326 0.00301 2.62996 R16 2.04686 -0.00003 0.00001 -0.00016 -0.00014 2.04672 R17 2.04413 0.00004 -0.00000 0.00033 0.00033 2.04446 R18 2.58260 0.00354 -0.00049 0.02689 0.02640 2.60900 R19 2.86251 -0.00121 -0.00022 -0.00106 -0.00128 2.86123 R20 2.25519 0.00890 -0.00007 0.03440 0.03433 2.28952 R21 2.87816 0.00052 -0.00008 0.00802 0.00795 2.88611 R22 2.06722 -0.00024 -0.00012 0.00804 0.00792 2.07514 R23 2.06843 0.00010 -0.00027 0.01367 0.01340 2.08183 R24 2.06239 0.00027 -0.00008 0.00443 0.00435 2.06674 R25 2.06119 -0.00011 -0.00016 0.00862 0.00846 2.06965 R26 2.06094 0.00005 -0.00023 0.01236 0.01213 2.07307 A1 1.89798 -0.00009 0.00000 -0.00095 -0.00097 1.89701 A2 1.92852 0.00106 0.00016 0.00882 0.00897 1.93749 A3 1.94298 -0.00103 -0.00017 -0.00857 -0.00875 1.93423 A4 1.90663 -0.00004 0.00006 0.00372 0.00376 1.91039 A5 1.91275 0.00010 -0.00004 -0.00337 -0.00345 1.90930 A6 1.87470 -0.00000 -0.00001 0.00051 0.00052 1.87522 A7 2.07530 0.00003 -0.00003 0.00164 0.00056 2.07586 A8 2.10345 0.00027 0.00002 0.00178 0.00075 2.10420 A9 2.10384 -0.00025 0.00005 -0.00074 -0.00173 2.10211 A10 2.06100 -0.00018 -0.00002 -0.00076 -0.00076 2.06024 A11 2.14216 -0.00001 0.00001 -0.00014 -0.00012 2.14204 A12 2.08002 0.00019 0.00000 0.00091 0.00089 2.08090 A13 2.09573 -0.00037 0.00032 -0.00530 -0.00492 2.09081 A14 2.08609 0.00005 -0.00009 0.00061 0.00048 2.08657 A15 2.10129 0.00032 -0.00023 0.00477 0.00450 2.10579 A16 2.11257 0.00030 -0.00029 0.00439 0.00389 2.11645 A17 2.03485 0.00171 -0.00242 0.03507 0.03230 2.06714 A18 2.13181 -0.00194 0.00283 -0.03556 -0.03318 2.09863 A19 2.07469 0.00027 -0.00027 0.00407 0.00387 2.07856 A20 2.10684 -0.00097 0.00010 -0.00983 -0.00979 2.09706 A21 2.10153 0.00070 0.00017 0.00591 0.00603 2.10755 A22 2.10705 -0.00041 0.00046 -0.00698 -0.00653 2.10052 A23 2.08255 0.00030 -0.00036 0.00538 0.00502 2.08757 A24 2.09358 0.00011 -0.00009 0.00159 0.00150 2.09507 A25 2.09631 0.00003 -0.00023 0.00299 0.00270 2.09901 A26 2.10487 -0.00005 0.00009 -0.00219 -0.00207 2.10280 A27 2.08200 0.00002 0.00014 -0.00079 -0.00063 2.08137 A28 2.11166 -0.00426 0.00388 -0.06323 -0.05935 2.05230 A29 1.90392 0.00362 -0.00015 0.01441 0.01356 1.91747 A30 2.17456 -0.00416 0.00068 -0.02180 -0.02179 2.15276 A31 2.20462 0.00055 -0.00054 0.00826 0.00700 2.21162 A32 1.97192 0.00133 0.00014 0.00125 0.00138 1.97330 A33 1.88228 -0.00083 -0.00037 -0.00358 -0.00395 1.87833 A34 1.87421 -0.00054 0.00029 -0.00757 -0.00729 1.86692 A35 1.94657 -0.00002 -0.00015 0.00578 0.00563 1.95220 A36 1.94629 -0.00048 0.00006 -0.00298 -0.00293 1.94336 A37 1.83556 0.00045 0.00002 0.00703 0.00704 1.84260 A38 1.91990 0.00046 0.00007 0.00088 0.00095 1.92086 A39 1.94533 -0.00048 -0.00008 -0.00423 -0.00432 1.94101 A40 1.94524 -0.00061 -0.00010 -0.00479 -0.00490 1.94035 A41 1.88632 0.00023 0.00003 0.00697 0.00700 1.89333 A42 1.88732 0.00015 0.00009 0.00301 0.00311 1.89043 A43 1.87756 0.00027 -0.00001 -0.00133 -0.00137 1.87619 D1 3.12797 0.00040 0.00100 0.03501 0.03603 -3.11919 D2 0.02320 -0.00110 -0.00094 -0.04809 -0.04904 -0.02584 D3 -1.06266 0.00095 0.00118 0.04432 0.04553 -1.01713 D4 2.11576 -0.00055 -0.00076 -0.03878 -0.03954 2.07622 D5 1.01893 0.00098 0.00115 0.04521 0.04636 1.06529 D6 -2.08583 -0.00052 -0.00078 -0.03789 -0.03871 -2.12454 D7 3.11760 -0.00057 0.00029 -0.02874 -0.02846 3.08914 D8 -0.02145 -0.00064 0.00020 -0.03230 -0.03200 -0.05345 D9 -0.06083 0.00095 0.00223 0.05443 0.05656 -0.00427 D10 3.08331 0.00087 0.00214 0.05087 0.05302 3.13632 D11 -3.13939 -0.00017 0.00020 -0.01532 -0.01515 3.12865 D12 0.01538 -0.00028 -0.00014 -0.02211 -0.02245 -0.00707 D13 -0.00025 -0.00010 0.00029 -0.01189 -0.01174 -0.01198 D14 -3.12866 -0.00021 -0.00006 -0.01868 -0.01903 3.13549 D15 -3.14048 0.00007 0.00009 -0.00053 -0.00048 -3.14096 D16 -0.00133 0.00009 0.00007 0.00386 0.00387 0.00254 D17 0.00369 -0.00000 0.00000 -0.00413 -0.00406 -0.00038 D18 -3.14035 0.00002 -0.00003 0.00027 0.00029 -3.14006 D19 -0.00416 0.00016 -0.00039 0.01957 0.01926 0.01510 D20 -3.05224 -0.00051 -0.00211 -0.02440 -0.02743 -3.07968 D21 3.12414 0.00027 -0.00005 0.02639 0.02661 -3.13244 D22 0.07606 -0.00039 -0.00177 -0.01758 -0.02009 0.05597 D23 0.00504 -0.00011 0.00020 -0.01082 -0.01058 -0.00554 D24 3.12942 -0.00003 0.00039 -0.00023 0.00031 3.12973 D25 3.04785 0.00080 0.00178 0.03959 0.04054 3.08840 D26 -0.11095 0.00088 0.00197 0.05019 0.05144 -0.05951 D27 -2.26025 0.00002 -0.02423 0.12276 0.09845 -2.16180 D28 0.97597 -0.00079 -0.02582 0.07589 0.05015 1.02612 D29 -0.00154 0.00001 0.00009 -0.00543 -0.00549 -0.00703 D30 -3.14044 -0.00005 -0.00007 -0.00199 -0.00205 3.14069 D31 -3.12597 -0.00006 -0.00010 -0.01583 -0.01629 3.14092 D32 0.01831 -0.00012 -0.00026 -0.01239 -0.01285 0.00546 D33 -0.00280 0.00005 -0.00019 0.01286 0.01274 0.00994 D34 3.14120 0.00003 -0.00016 0.00853 0.00844 -3.13354 D35 3.13609 0.00011 -0.00003 0.00941 0.00929 -3.13781 D36 -0.00309 0.00009 0.00000 0.00508 0.00499 0.00190 D37 -3.08092 -0.00065 0.00146 -0.07268 -0.07175 3.13052 D38 0.07474 -0.00136 -0.00158 -0.13682 -0.13787 -0.06313 D39 -3.05777 -0.00052 -0.00531 -0.02212 -0.02758 -3.08535 D40 -0.89820 -0.00026 -0.00568 -0.01651 -0.02235 -0.92054 D41 1.07201 -0.00039 -0.00569 -0.01375 -0.01960 1.05241 D42 0.06946 0.00016 -0.00223 0.04310 0.04103 0.11049 D43 2.22903 0.00042 -0.00259 0.04871 0.04627 2.27530 D44 -2.08395 0.00029 -0.00260 0.05146 0.04902 -2.03493 D45 -3.12588 -0.00008 -0.00082 0.00119 0.00036 -3.12552 D46 -1.03388 0.00021 -0.00079 0.00777 0.00698 -1.02690 D47 1.06411 -0.00019 -0.00092 -0.00008 -0.00100 1.06311 D48 1.03356 0.00005 -0.00033 0.00068 0.00034 1.03390 D49 3.12556 0.00034 -0.00030 0.00726 0.00696 3.13252 D50 -1.05964 -0.00006 -0.00043 -0.00059 -0.00102 -1.06065 D51 -1.01287 -0.00019 -0.00031 -0.00995 -0.01025 -1.02313 D52 1.07913 0.00010 -0.00027 -0.00336 -0.00364 1.07549 D53 -3.10607 -0.00030 -0.00041 -0.01122 -0.01161 -3.11768 Item Value Threshold Converged? Maximum Force 0.008905 0.000450 NO RMS Force 0.001209 0.000300 NO Maximum Displacement 0.340437 0.001800 NO RMS Displacement 0.094810 0.001200 NO Predicted change in Energy=-9.592915D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.084392 0.433254 0.063613 2 6 0 0.040494 0.198799 1.559890 3 6 0 1.323865 -0.063288 2.291629 4 6 0 1.269678 -0.213550 3.681146 5 6 0 2.426887 -0.471098 4.389044 6 6 0 3.656818 -0.567798 3.749845 7 6 0 3.715919 -0.407956 2.372337 8 6 0 2.556610 -0.162669 1.642468 9 1 0 2.622158 -0.048419 0.568635 10 1 0 4.670374 -0.480832 1.865625 11 1 0 4.555188 -0.759602 4.324406 12 8 0 2.330065 -0.690431 5.763634 13 6 0 3.080345 0.117614 6.594455 14 6 0 2.832155 -0.259039 8.039803 15 6 0 3.568337 0.643144 9.028047 16 1 0 3.368334 0.318478 10.053086 17 1 0 4.650210 0.615298 8.859929 18 1 0 3.245730 1.686864 8.927901 19 1 0 1.746612 -0.246117 8.204985 20 1 0 3.136265 -1.311664 8.154481 21 8 0 3.856514 0.953866 6.186863 22 1 0 0.318309 -0.131912 4.190047 23 8 0 -1.010176 0.271908 2.166258 24 1 0 -0.926447 0.627358 -0.288664 25 1 0 0.723615 1.282657 -0.180542 26 1 0 0.488996 -0.442378 -0.456151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515170 0.000000 3 C 2.597480 1.500391 0.000000 4 C 3.861321 2.486091 1.398668 0.000000 5 C 5.001448 3.761348 2.404602 1.380791 0.000000 6 C 5.229974 4.296669 2.797069 2.414260 1.389481 7 C 4.384726 3.812738 2.418105 2.781164 2.394305 8 C 2.993287 2.543289 1.396764 2.411430 2.766882 9 H 2.631979 2.776454 2.157428 3.397675 3.848677 10 H 5.011390 4.689474 3.399257 3.864233 3.376533 11 H 6.290094 5.379921 3.880527 3.392129 2.148739 12 O 6.228639 4.868708 3.668864 2.385077 1.395342 13 C 7.192166 5.881677 4.651049 3.446093 2.374327 14 C 8.464577 7.070520 5.945986 4.630474 3.679300 15 C 9.619927 8.271425 7.135546 5.882780 4.905588 16 H 10.516036 9.122676 8.035286 6.729713 5.795786 17 H 9.912366 8.643698 7.393755 6.239774 5.110013 18 H 9.494271 8.171625 7.127180 5.919864 5.092006 19 H 8.337052 6.875032 5.931266 4.549026 3.882627 20 H 8.821610 7.440021 6.262289 4.969983 3.922791 21 O 7.210695 6.044916 4.756234 3.785921 2.703055 22 H 4.171520 2.665384 2.149382 1.082011 2.144935 23 O 2.375968 1.215292 2.361318 2.779980 4.160076 24 H 1.087922 2.129740 3.492680 4.614053 5.859386 25 H 1.090735 2.161135 2.878107 4.177254 5.182461 26 H 1.095714 2.162564 2.896724 4.216522 5.218444 6 7 8 9 10 6 C 0.000000 7 C 1.388009 0.000000 8 C 2.411560 1.391715 0.000000 9 H 3.385317 2.139841 1.081881 0.000000 10 H 2.141295 1.083075 2.149192 2.462591 0.000000 11 H 1.083503 2.153742 3.397564 4.283481 2.477213 12 O 2.414676 3.674408 4.160993 5.242663 4.551423 13 C 2.982268 4.301914 4.987488 6.045495 5.024755 14 C 4.379400 5.737890 6.403992 7.477086 6.445829 15 C 5.416053 6.739812 7.497980 8.540209 7.333355 16 H 6.371779 7.722852 8.463386 9.520830 8.328789 17 H 5.338493 6.633913 7.555140 8.561488 7.079703 18 H 5.662575 6.898171 7.548059 8.560221 7.523580 19 H 4.858049 6.158258 6.612843 7.688921 6.985052 20 H 4.497236 5.880976 6.637959 7.707474 6.526368 21 O 2.880000 4.052769 4.856741 5.838895 4.625346 22 H 3.395500 3.863163 3.391327 4.292938 4.946227 23 O 4.999369 4.779190 3.631140 3.981063 5.738088 24 H 6.224490 5.450172 4.060185 3.712713 6.098644 25 H 5.241737 4.281267 2.961791 2.436698 4.782636 26 H 5.266994 4.291219 2.959302 2.399119 4.782892 11 12 13 14 15 11 H 0.000000 12 O 2.650912 0.000000 13 C 2.845662 1.380624 0.000000 14 C 4.125964 2.370472 1.514099 0.000000 15 C 5.006576 3.737397 2.537062 1.527261 0.000000 16 H 5.948836 4.527174 3.476408 2.162019 1.093671 17 H 4.740289 4.083509 2.800810 2.177705 1.095211 18 H 5.375131 4.062334 2.816889 2.178601 1.097021 19 H 4.817744 2.549123 2.122486 1.098114 2.187898 20 H 4.121600 2.598469 2.116517 1.101659 2.184279 21 O 2.625427 2.283174 1.211564 2.440048 2.872615 22 H 4.285230 2.614438 3.670461 4.599587 5.879595 23 O 6.057632 5.002442 6.030348 7.038746 8.257406 24 H 7.297425 6.997982 7.980699 9.180205 10.344295 25 H 6.256703 6.465832 7.267192 8.625360 9.659168 26 H 6.283970 6.491286 7.532578 8.815058 10.030489 16 17 18 19 20 16 H 0.000000 17 H 1.776213 0.000000 18 H 1.775825 1.767891 0.000000 19 H 2.522743 3.098688 2.550760 0.000000 20 H 2.513149 2.550072 3.098601 1.751878 0.000000 21 O 3.948382 2.808890 2.902349 3.156653 3.085920 22 H 6.624254 6.413383 5.858754 4.262959 5.004941 23 O 9.020842 8.772863 8.113856 6.658412 7.453824 24 H 11.202338 10.714290 10.172251 8.947082 9.568288 25 H 10.613733 9.878949 9.459819 8.584913 9.056709 26 H 10.923075 10.257862 10.009680 8.754164 9.050231 21 22 23 24 25 21 O 0.000000 22 H 4.205363 0.000000 23 O 6.349410 2.454316 0.000000 24 H 8.057033 4.710071 2.481934 0.000000 25 H 7.104013 4.611651 3.087897 1.778711 0.000000 26 H 7.577553 4.659687 3.103989 1.782096 1.762598 26 26 H 0.000000 Stoichiometry C11H12O3 Framework group C1[X(C11H12O3)] Deg. of freedom 72 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 -4.596460 -0.315058 0.434635 2 6 0 -3.240245 -0.908067 0.110964 3 6 0 -2.065636 0.011405 -0.050392 4 6 0 -0.810793 -0.559881 -0.285497 5 6 0 0.292355 0.253122 -0.454823 6 6 0 0.187056 1.636528 -0.378950 7 6 0 -1.054718 2.206447 -0.134491 8 6 0 -2.179016 1.401586 0.023705 9 1 0 -3.139486 1.864925 0.206136 10 1 0 -1.146230 3.283887 -0.072846 11 1 0 1.066528 2.256954 -0.503768 12 8 0 1.516032 -0.342748 -0.762287 13 6 0 2.582837 -0.080732 0.074013 14 6 0 3.810523 -0.822872 -0.410250 15 6 0 5.017466 -0.646580 0.508845 16 1 0 5.878143 -1.187694 0.105674 17 1 0 5.287807 0.409943 0.609650 18 1 0 4.808938 -1.031130 1.514873 19 1 0 3.535892 -1.879760 -0.526097 20 1 0 4.025056 -0.459760 -1.427981 21 8 0 2.521403 0.683054 1.012492 22 1 0 -0.715969 -1.636438 -0.338234 23 8 0 -3.094914 -2.112132 0.033248 24 1 0 -5.315727 -1.124894 0.536584 25 1 0 -4.561309 0.258515 1.361716 26 1 0 -4.924033 0.364663 -0.359887 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6850629 0.3144504 0.2785761 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 478 symmetry adapted cartesian basis functions of A symmetry. There are 450 symmetry adapted basis functions of A symmetry. 450 basis functions, 684 primitive gaussians, 478 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 836.2551277526 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 450 RedAO= T EigKep= 1.39D-06 NBF= 450 NBsUse= 450 1.00D-06 EigRej= -1.00D+00 NBFU= 450 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385055/Gau-117765.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999992 0.003196 0.001723 0.001350 Ang= 0.44 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. SCF Done: E(RB3LYP) = -652.286789925 A.U. after 14 cycles NFock= 14 Conv=0.41D-08 -V/T= 2.0041 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 -0.000623930 -0.004476447 -0.000785613 2 6 0.001192527 0.006079755 0.001245738 3 6 0.000006358 -0.001879833 -0.000498097 4 6 -0.000452951 -0.000911094 0.001981362 5 6 0.001775309 -0.000458697 -0.001193251 6 6 0.002923850 -0.001409126 -0.002064361 7 6 -0.000963670 -0.000492281 -0.000408134 8 6 0.000331318 0.000428245 0.000018883 9 1 -0.000030485 -0.000011143 -0.000006264 10 1 -0.000079785 0.000074075 -0.000036905 11 1 -0.001656535 0.000188913 -0.001149933 12 8 0.000447845 0.007667130 0.002901319 13 6 0.013003052 0.003924288 -0.006119524 14 6 -0.000716177 0.000229928 -0.001316234 15 6 0.000379833 0.001948324 -0.000218934 16 1 0.000398819 0.000599491 -0.001347763 17 1 -0.003129876 -0.000003396 0.000445070 18 1 0.001153343 -0.003831287 0.000351621 19 1 0.002932991 -0.000075008 -0.000069541 20 1 -0.001287517 0.004051249 -0.000848523 21 8 -0.015263188 -0.011619424 0.009219603 22 1 -0.000138219 -0.000297413 -0.000234269 23 8 -0.000557230 -0.002020612 -0.000343138 24 1 0.000107642 -0.000123636 0.000012047 25 1 0.000888915 0.001016374 0.000155176 26 1 -0.000642239 0.001401627 0.000309665 ------------------------------------------------------------------- Cartesian Forces: Max 0.015263188 RMS 0.003412900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020899792 RMS 0.002572597 Search for a local minimum. Step number 8 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 8 7 DE= 6.25D-04 DEPred=-9.59D-04 R=-6.52D-01 Trust test=-6.52D-01 RLast= 2.86D-01 DXMaxT set to 2.12D-01 ITU= -1 1 1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00141 0.00410 0.00566 0.00600 0.00751 Eigenvalues --- 0.01621 0.01718 0.02066 0.02130 0.02172 Eigenvalues --- 0.02176 0.02185 0.02209 0.02220 0.02237 Eigenvalues --- 0.02964 0.03537 0.04227 0.05216 0.05582 Eigenvalues --- 0.05629 0.07201 0.07453 0.09649 0.13076 Eigenvalues --- 0.15870 0.15964 0.15994 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16033 0.16437 Eigenvalues --- 0.21766 0.22062 0.23445 0.23561 0.24533 Eigenvalues --- 0.24963 0.24980 0.25000 0.25002 0.26939 Eigenvalues --- 0.29277 0.29920 0.30837 0.32223 0.32638 Eigenvalues --- 0.33729 0.33915 0.34132 0.34159 0.34455 Eigenvalues --- 0.34665 0.35052 0.35178 0.35598 0.35768 Eigenvalues --- 0.35774 0.36686 0.42384 0.42789 0.46067 Eigenvalues --- 0.46757 0.46942 0.47609 0.49631 0.54330 Eigenvalues --- 0.94481 0.97528 RFO step: Lambda=-1.57574320D-04 EMin= 1.41055763D-03 Quartic linear search produced a step of -0.63104. Iteration 1 RMS(Cart)= 0.04591085 RMS(Int)= 0.00060487 Iteration 2 RMS(Cart)= 0.00149697 RMS(Int)= 0.00007847 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00007846 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86326 -0.00004 -0.00015 -0.00001 -0.00016 2.86310 R2 2.05587 -0.00013 -0.00022 -0.00015 -0.00036 2.05551 R3 2.06119 0.00128 0.00409 0.00038 0.00447 2.06566 R4 2.07060 -0.00150 -0.00446 -0.00053 -0.00500 2.06561 R5 2.83533 -0.00027 -0.00006 -0.00045 -0.00050 2.83482 R6 2.29657 0.00019 0.00004 0.00001 0.00004 2.29661 R7 2.64310 -0.00001 -0.00177 0.00061 -0.00115 2.64195 R8 2.63950 -0.00032 0.00076 -0.00054 0.00025 2.63975 R9 2.60932 -0.00060 0.00298 -0.00190 0.00106 2.61037 R10 2.04470 -0.00001 -0.00041 0.00021 -0.00021 2.04450 R11 2.62574 0.00254 0.00247 0.00059 0.00303 2.62877 R12 2.63681 0.00264 -0.00665 0.00481 -0.00184 2.63497 R13 2.62296 0.00033 0.00180 -0.00046 0.00134 2.62429 R14 2.04752 -0.00202 -0.00360 -0.00009 -0.00369 2.04384 R15 2.62996 -0.00056 -0.00190 0.00016 -0.00172 2.62824 R16 2.04672 -0.00006 0.00009 -0.00011 -0.00002 2.04669 R17 2.04446 0.00000 -0.00021 0.00007 -0.00014 2.04432 R18 2.60900 -0.00411 -0.01666 0.00234 -0.01432 2.59468 R19 2.86123 -0.00355 0.00081 -0.00549 -0.00468 2.85655 R20 2.28952 -0.02090 -0.02166 -0.00102 -0.02269 2.26684 R21 2.88611 -0.00184 -0.00501 -0.00076 -0.00577 2.88033 R22 2.07514 -0.00291 -0.00500 -0.00302 -0.00802 2.06712 R23 2.08183 -0.00431 -0.00846 -0.00335 -0.01180 2.07003 R24 2.06674 -0.00151 -0.00274 -0.00082 -0.00357 2.06317 R25 2.06965 -0.00316 -0.00534 -0.00284 -0.00817 2.06148 R26 2.07307 -0.00402 -0.00765 -0.00327 -0.01092 2.06215 A1 1.89701 0.00003 0.00061 -0.00031 0.00032 1.89733 A2 1.93749 -0.00082 -0.00566 0.00175 -0.00391 1.93358 A3 1.93423 0.00081 0.00552 -0.00161 0.00391 1.93814 A4 1.91039 0.00026 -0.00237 0.00161 -0.00075 1.90963 A5 1.90930 -0.00027 0.00218 -0.00148 0.00071 1.91001 A6 1.87522 -0.00001 -0.00033 0.00004 -0.00029 1.87492 A7 2.07586 -0.00016 -0.00035 -0.00007 -0.00024 2.07563 A8 2.10420 -0.00007 -0.00047 0.00051 0.00023 2.10443 A9 2.10211 0.00030 0.00109 -0.00029 0.00099 2.10310 A10 2.06024 -0.00026 0.00048 -0.00068 -0.00020 2.06004 A11 2.14204 -0.00015 0.00008 -0.00021 -0.00013 2.14191 A12 2.08090 0.00041 -0.00056 0.00089 0.00033 2.08123 A13 2.09081 0.00036 0.00310 -0.00132 0.00173 2.09254 A14 2.08657 -0.00040 -0.00030 -0.00040 -0.00068 2.08589 A15 2.10579 0.00004 -0.00284 0.00176 -0.00105 2.10474 A16 2.11645 -0.00066 -0.00245 0.00076 -0.00162 2.11483 A17 2.06714 -0.00575 -0.02038 0.00188 -0.01834 2.04881 A18 2.09863 0.00637 0.02094 -0.00228 0.01886 2.11749 A19 2.07856 -0.00035 -0.00244 0.00074 -0.00175 2.07681 A20 2.09706 0.00025 0.00618 -0.00381 0.00240 2.09946 A21 2.10755 0.00010 -0.00380 0.00309 -0.00068 2.10687 A22 2.10052 0.00036 0.00412 -0.00140 0.00271 2.10324 A23 2.08757 -0.00009 -0.00317 0.00146 -0.00170 2.08587 A24 2.09507 -0.00026 -0.00094 -0.00005 -0.00099 2.09408 A25 2.09901 -0.00010 -0.00171 0.00039 -0.00130 2.09771 A26 2.10280 0.00002 0.00131 -0.00035 0.00095 2.10375 A27 2.08137 0.00008 0.00040 -0.00004 0.00035 2.08172 A28 2.05230 0.01177 0.03746 -0.00334 0.03411 2.08641 A29 1.91747 -0.00049 -0.00855 0.00842 -0.00002 1.91745 A30 2.15276 0.00281 0.01375 -0.00795 0.00592 2.15869 A31 2.21162 -0.00220 -0.00442 -0.00031 -0.00461 2.20702 A32 1.97330 0.00073 -0.00087 0.00408 0.00322 1.97652 A33 1.87833 0.00010 0.00250 -0.00252 -0.00002 1.87831 A34 1.86692 -0.00061 0.00460 -0.00330 0.00131 1.86822 A35 1.95220 -0.00047 -0.00355 0.00080 -0.00275 1.94945 A36 1.94336 0.00014 0.00185 -0.00143 0.00042 1.94378 A37 1.84260 0.00005 -0.00444 0.00203 -0.00240 1.84020 A38 1.92086 0.00033 -0.00060 0.00321 0.00260 1.92346 A39 1.94101 -0.00017 0.00273 -0.00224 0.00050 1.94151 A40 1.94035 -0.00007 0.00309 -0.00293 0.00017 1.94052 A41 1.89333 -0.00008 -0.00442 0.00185 -0.00257 1.89076 A42 1.89043 -0.00010 -0.00196 0.00085 -0.00111 1.88931 A43 1.87619 0.00008 0.00086 -0.00065 0.00024 1.87643 D1 -3.11919 -0.00073 -0.02274 -0.00244 -0.02519 3.13881 D2 -0.02584 0.00096 0.03095 0.00110 0.03205 0.00622 D3 -1.01713 -0.00089 -0.02873 0.00043 -0.02832 -1.04546 D4 2.07622 0.00079 0.02495 0.00397 0.02892 2.10514 D5 1.06529 -0.00091 -0.02926 0.00057 -0.02869 1.03660 D6 -2.12454 0.00078 0.02443 0.00411 0.02855 -2.09598 D7 3.08914 0.00082 0.01796 0.01119 0.02915 3.11829 D8 -0.05345 0.00089 0.02019 0.01027 0.03043 -0.02302 D9 -0.00427 -0.00085 -0.03569 0.00762 -0.02803 -0.03230 D10 3.13632 -0.00079 -0.03345 0.00671 -0.02675 3.10958 D11 3.12865 0.00039 0.00956 0.00154 0.01111 3.13976 D12 -0.00707 0.00021 0.01416 -0.00447 0.00976 0.00269 D13 -0.01198 0.00033 0.00741 0.00242 0.00988 -0.00211 D14 3.13549 0.00015 0.01201 -0.00359 0.00852 -3.13917 D15 -3.14096 0.00009 0.00030 0.00165 0.00197 -3.13899 D16 0.00254 -0.00011 -0.00244 0.00018 -0.00224 0.00030 D17 -0.00038 0.00016 0.00256 0.00072 0.00327 0.00289 D18 -3.14006 -0.00005 -0.00018 -0.00074 -0.00094 -3.14100 D19 0.01510 -0.00066 -0.01216 -0.00436 -0.01654 -0.00144 D20 -3.07968 0.00006 0.01731 -0.01311 0.00454 -3.07513 D21 -3.13244 -0.00048 -0.01679 0.00172 -0.01517 3.13558 D22 0.05597 0.00024 0.01268 -0.00704 0.00591 0.06189 D23 -0.00554 0.00048 0.00668 0.00305 0.00971 0.00417 D24 3.12973 0.00056 -0.00020 0.00631 0.00607 3.13580 D25 3.08840 -0.00058 -0.02559 0.01207 -0.01322 3.07518 D26 -0.05951 -0.00050 -0.03246 0.01534 -0.01685 -0.07637 D27 -2.16180 0.00114 -0.06213 0.05374 -0.00836 -2.17016 D28 1.02612 0.00205 -0.03164 0.04500 0.01333 1.03945 D29 -0.00703 0.00003 0.00346 0.00016 0.00367 -0.00335 D30 3.14069 -0.00011 0.00129 -0.00267 -0.00139 3.13930 D31 3.14092 -0.00005 0.01028 -0.00311 0.00732 -3.13495 D32 0.00546 -0.00019 0.00811 -0.00594 0.00225 0.00771 D33 0.00994 -0.00034 -0.00804 -0.00202 -0.01009 -0.00015 D34 -3.13354 -0.00014 -0.00533 -0.00057 -0.00593 -3.13947 D35 -3.13781 -0.00020 -0.00586 0.00083 -0.00500 3.14038 D36 0.00190 0.00000 -0.00315 0.00228 -0.00084 0.00106 D37 3.13052 -0.00026 0.04528 -0.01623 0.02923 -3.12343 D38 -0.06313 0.00210 0.08700 -0.01294 0.07387 0.01074 D39 -3.08535 0.00136 0.01741 -0.00386 0.01360 -3.07175 D40 -0.92054 0.00133 0.01410 -0.00194 0.01223 -0.90831 D41 1.05241 0.00115 0.01237 -0.00234 0.01008 1.06249 D42 0.11049 -0.00129 -0.02589 -0.00702 -0.03297 0.07752 D43 2.27530 -0.00132 -0.02920 -0.00509 -0.03434 2.24096 D44 -2.03493 -0.00151 -0.03093 -0.00550 -0.03649 -2.07142 D45 -3.12552 0.00017 -0.00023 -0.00152 -0.00175 -3.12727 D46 -1.02690 0.00018 -0.00440 0.00147 -0.00293 -1.02983 D47 1.06311 0.00012 0.00063 -0.00280 -0.00218 1.06093 D48 1.03390 -0.00015 -0.00022 -0.00181 -0.00203 1.03188 D49 3.13252 -0.00014 -0.00439 0.00118 -0.00320 3.12931 D50 -1.06065 -0.00020 0.00064 -0.00309 -0.00246 -1.06311 D51 -1.02313 -0.00000 0.00647 -0.00395 0.00252 -1.02061 D52 1.07549 0.00001 0.00230 -0.00096 0.00134 1.07683 D53 -3.11768 -0.00005 0.00733 -0.00523 0.00209 -3.11559 Item Value Threshold Converged? Maximum Force 0.020900 0.000450 NO RMS Force 0.002573 0.000300 NO Maximum Displacement 0.129288 0.001800 NO RMS Displacement 0.046029 0.001200 NO Predicted change in Energy=-4.038572D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.065841 0.406792 0.067061 2 6 0 0.046389 0.233452 1.572073 3 6 0 1.335782 -0.042641 2.287342 4 6 0 1.300666 -0.171110 3.679043 5 6 0 2.465175 -0.427640 4.376349 6 6 0 3.683220 -0.563952 3.718394 7 6 0 3.720016 -0.433297 2.336327 8 6 0 2.556129 -0.174106 1.620421 9 1 0 2.607433 -0.078063 0.544107 10 1 0 4.664201 -0.535712 1.815702 11 1 0 4.587208 -0.759431 4.279060 12 8 0 2.358292 -0.626602 5.752303 13 6 0 3.096500 0.152748 6.608411 14 6 0 2.833508 -0.263321 8.037648 15 6 0 3.541674 0.617232 9.060550 16 1 0 3.330099 0.265069 10.072087 17 1 0 4.622319 0.604862 8.911939 18 1 0 3.211527 1.654497 8.983774 19 1 0 1.749973 -0.266108 8.187647 20 1 0 3.143242 -1.310013 8.129465 21 8 0 3.838265 1.022282 6.244222 22 1 0 0.357479 -0.072326 4.199762 23 8 0 -0.997846 0.307333 2.189410 24 1 0 -0.949140 0.595393 -0.275574 25 1 0 0.707335 1.244466 -0.218684 26 1 0 0.455958 -0.487319 -0.426070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515086 0.000000 3 C 2.596996 1.500123 0.000000 4 C 3.860722 2.485196 1.398058 0.000000 5 C 5.002304 3.761852 2.405764 1.381349 0.000000 6 C 5.230680 4.297568 2.798239 2.415044 1.391086 7 C 4.382729 3.811059 2.416523 2.779367 2.395067 8 C 2.991974 2.543076 1.396895 2.411249 2.769059 9 H 2.631035 2.777174 2.158059 3.397663 3.850781 10 H 5.009089 4.687767 3.397638 3.862427 3.377027 11 H 6.288385 5.378907 3.879756 3.392271 2.150018 12 O 6.216528 4.853753 3.659576 2.371594 1.394367 13 C 7.213785 5.888496 4.670111 3.451246 2.391134 14 C 8.464000 7.058220 5.946251 4.621206 3.683447 15 C 9.644094 8.272943 7.153861 5.882535 4.918572 16 H 10.525019 9.112299 8.042029 6.721597 5.802532 17 H 9.951513 8.657408 7.423333 6.246497 5.127467 18 H 9.537289 8.183568 7.158274 5.926584 5.110841 19 H 8.320638 6.849641 5.919044 4.531933 3.881185 20 H 8.798874 7.414322 6.245282 4.949591 3.914619 21 O 7.264113 6.068736 4.801394 3.800493 2.734338 22 H 4.170591 2.663650 2.148327 1.081901 2.144718 23 O 2.376066 1.215315 2.361755 2.780480 4.161178 24 H 1.087729 2.129760 3.492348 4.613908 5.860421 25 H 1.093098 2.160048 2.886479 4.189054 5.196178 26 H 1.093071 2.163292 2.886942 4.203031 5.206126 6 7 8 9 10 6 C 0.000000 7 C 1.388716 0.000000 8 C 2.413256 1.390803 0.000000 9 H 3.386665 2.139179 1.081807 0.000000 10 H 2.140878 1.083063 2.147757 2.461035 0.000000 11 H 1.081551 2.152347 3.396506 4.281781 2.474694 12 O 2.428198 3.682465 4.161291 5.242926 4.563147 13 C 3.034814 4.356939 5.027810 6.088369 5.089373 14 C 4.412295 5.772335 6.423838 7.499239 6.491398 15 C 5.473012 6.808127 7.546723 8.595699 7.421400 16 H 6.417273 7.777000 8.498386 9.561505 8.401725 17 H 5.405640 6.717931 7.618541 8.634047 7.187437 18 H 5.733083 6.986128 7.615267 8.636820 7.634693 19 H 4.878563 6.176323 6.617160 7.693783 7.011925 20 H 4.506188 5.887423 6.633449 7.703405 6.540372 21 O 2.986635 4.171851 4.945175 5.934393 4.766688 22 H 3.396170 3.861262 3.390785 4.292568 4.944323 23 O 5.000931 4.777901 3.631290 3.981656 5.736650 24 H 6.225321 5.448050 4.058797 3.711419 6.096100 25 H 5.256125 4.291762 2.968618 2.437480 4.792135 26 H 5.253349 4.276428 2.949059 2.395324 4.768354 11 12 13 14 15 11 H 0.000000 12 O 2.675099 0.000000 13 C 2.912071 1.373047 0.000000 14 C 4.177149 2.362330 1.511621 0.000000 15 C 5.084387 3.727199 2.535136 1.524206 0.000000 16 H 6.015737 4.516638 3.473361 2.159801 1.091783 17 H 4.829710 4.077453 2.799782 2.172090 1.090886 18 H 5.463870 4.046458 2.812620 2.171654 1.091242 19 H 4.854928 2.535923 2.117206 1.093872 2.180010 20 H 4.148951 2.595013 2.110796 1.095413 2.177140 21 O 2.756317 2.269609 1.199558 2.424601 2.860722 22 H 4.285909 2.592462 3.654379 4.571276 5.851653 23 O 6.057842 4.982982 6.026204 7.014756 8.241107 24 H 7.295985 6.983386 7.997023 9.173629 10.360072 25 H 6.268870 6.471418 7.314997 8.658005 9.722710 26 H 6.267338 6.466110 7.540959 8.794171 10.036814 16 17 18 19 20 16 H 0.000000 17 H 1.769530 0.000000 18 H 1.768896 1.759894 0.000000 19 H 2.515961 3.087647 2.541394 0.000000 20 H 2.507903 2.542967 3.085907 1.741930 0.000000 21 O 3.934991 2.811707 2.880562 3.130146 3.078441 22 H 6.590486 6.391562 5.832176 4.228453 4.973420 23 O 8.992747 8.767393 8.105372 6.622552 7.419479 24 H 11.202459 10.744843 10.206291 8.924881 9.540589 25 H 10.664806 9.955123 9.545907 8.604379 9.063697 26 H 10.910457 10.283475 10.036220 8.713181 9.005304 21 22 23 24 25 21 O 0.000000 22 H 4.182566 0.000000 23 O 6.351427 2.454091 0.000000 24 H 8.099952 4.709749 2.482237 0.000000 25 H 7.184793 4.623744 3.095929 1.780011 0.000000 26 H 7.629660 4.645454 3.096087 1.780229 1.762181 26 26 H 0.000000 Stoichiometry C11H12O3 Framework group C1[X(C11H12O3)] Deg. of freedom 72 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 -4.603372 -0.359500 0.391197 2 6 0 -3.226817 -0.930481 0.118132 3 6 0 -2.069473 0.010585 -0.040987 4 6 0 -0.802842 -0.537519 -0.264134 5 6 0 0.289585 0.293718 -0.418325 6 6 0 0.156014 1.677045 -0.357630 7 6 0 -1.101064 2.222677 -0.132742 8 6 0 -2.210348 1.398773 0.025384 9 1 0 -3.180578 1.845168 0.197703 10 1 0 -1.214330 3.298595 -0.081780 11 1 0 1.021921 2.314374 -0.474976 12 8 0 1.512930 -0.303912 -0.719198 13 6 0 2.598177 -0.068538 0.088326 14 6 0 3.807222 -0.798515 -0.450505 15 6 0 5.035624 -0.668824 0.442474 16 1 0 5.880723 -1.200558 0.000823 17 1 0 5.319206 0.376167 0.575166 18 1 0 4.848904 -1.086712 1.433087 19 1 0 3.523612 -1.844541 -0.598655 20 1 0 3.999738 -0.403701 -1.453994 21 8 0 2.561923 0.625745 1.065873 22 1 0 -0.689145 -1.612051 -0.318574 23 8 0 -3.063759 -2.130806 0.020044 24 1 0 -5.311742 -1.180836 0.473505 25 1 0 -4.606786 0.217652 1.319500 26 1 0 -4.916507 0.311695 -0.412698 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6742799 0.3133953 0.2771406 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 478 symmetry adapted cartesian basis functions of A symmetry. There are 450 symmetry adapted basis functions of A symmetry. 450 basis functions, 684 primitive gaussians, 478 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 835.5960533188 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 450 RedAO= T EigKep= 1.37D-06 NBF= 450 NBsUse= 450 1.00D-06 EigRej= -1.00D+00 NBFU= 450 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/385055/Gau-117765.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999984 -0.005452 0.001084 -0.000665 Ang= -0.64 deg. B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999958 -0.008924 -0.000647 -0.002058 Ang= -1.05 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) = -652.287829332 A.U. after 12 cycles NFock= 12 Conv=0.65D-08 -V/T= 2.0040 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 0.000104363 0.000643563 0.000060898 2 6 -0.000256393 -0.001605771 -0.000134125 3 6 0.000179919 0.000327438 -0.000120864 4 6 0.000008766 -0.000013543 0.000592126 5 6 0.000269028 0.000169074 -0.000826476 6 6 0.000489148 0.000075926 -0.000334579 7 6 -0.000152771 -0.000119032 0.000058746 8 6 -0.000051119 0.000120516 0.000073406 9 1 -0.000011594 0.000053496 0.000003350 10 1 -0.000013604 0.000048975 -0.000003975 11 1 -0.000325063 -0.000107847 0.000072579 12 8 -0.000108695 0.000106410 0.000952071 13 6 0.000817121 -0.000152697 0.000113469 14 6 -0.000065553 0.000173580 -0.000810874 15 6 0.000130930 0.000258815 0.000186994 16 1 -0.000037328 0.000004563 -0.000245948 17 1 -0.000269330 -0.000008151 -0.000044539 18 1 0.000118421 -0.000300580 -0.000035442 19 1 0.000171134 0.000034273 0.000024659 20 1 -0.000157169 0.000308806 -0.000080310 21 8 -0.000851228 -0.000491093 0.000556557 22 1 -0.000037416 -0.000015224 -0.000102748 23 8 0.000082662 0.000562337 0.000015247 24 1 -0.000000963 -0.000041248 -0.000002226 25 1 0.000030568 -0.000018252 -0.000149856 26 1 -0.000063834 -0.000014332 0.000181858 ------------------------------------------------------------------- Cartesian Forces: Max 0.001605771 RMS 0.000348011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001061312 RMS 0.000212590 Search for a local minimum. Step number 9 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 8 7 9 DE= -4.14D-04 DEPred=-4.04D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.66D-01 DXNew= 3.5676D-01 4.9718D-01 Trust test= 1.03D+00 RLast= 1.66D-01 DXMaxT set to 3.57D-01 ITU= 1 -1 1 1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00151 0.00409 0.00565 0.00584 0.00743 Eigenvalues --- 0.01633 0.01714 0.02065 0.02130 0.02166 Eigenvalues --- 0.02176 0.02188 0.02212 0.02220 0.02236 Eigenvalues --- 0.02858 0.03536 0.04188 0.05211 0.05556 Eigenvalues --- 0.05613 0.07201 0.07393 0.09672 0.13100 Eigenvalues --- 0.15679 0.15991 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16017 0.16032 0.16393 Eigenvalues --- 0.21867 0.22074 0.23460 0.23558 0.24777 Eigenvalues --- 0.24911 0.25000 0.25001 0.25003 0.27277 Eigenvalues --- 0.29037 0.29825 0.30837 0.32267 0.33105 Eigenvalues --- 0.33746 0.33920 0.34137 0.34156 0.34438 Eigenvalues --- 0.34670 0.34919 0.35053 0.35597 0.35767 Eigenvalues --- 0.35773 0.36818 0.42402 0.42777 0.46049 Eigenvalues --- 0.46755 0.46942 0.47611 0.49457 0.54207 Eigenvalues --- 0.96968 0.97538 RFO step: Lambda=-3.70003004D-05 EMin= 1.50567040D-03 Quartic linear search produced a step of 0.02921. Iteration 1 RMS(Cart)= 0.00845638 RMS(Int)= 0.00003147 Iteration 2 RMS(Cart)= 0.00005542 RMS(Int)= 0.00000437 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86310 -0.00002 0.00000 -0.00008 -0.00008 2.86302 R2 2.05551 -0.00001 -0.00000 -0.00000 -0.00000 2.05551 R3 2.06566 0.00004 -0.00006 -0.00001 -0.00007 2.06559 R4 2.06561 -0.00009 0.00006 -0.00011 -0.00005 2.06555 R5 2.83482 0.00001 -0.00001 0.00011 0.00009 2.83492 R6 2.29661 -0.00003 -0.00000 -0.00003 -0.00003 2.29659 R7 2.64195 0.00007 0.00005 0.00018 0.00023 2.64218 R8 2.63975 -0.00011 -0.00003 -0.00018 -0.00021 2.63954 R9 2.61037 -0.00021 -0.00011 -0.00041 -0.00051 2.60986 R10 2.04450 -0.00002 0.00001 -0.00009 -0.00008 2.04442 R11 2.62877 0.00011 -0.00003 0.00002 -0.00001 2.62876 R12 2.63497 0.00064 0.00025 0.00088 0.00113 2.63611 R13 2.62429 -0.00006 -0.00004 -0.00016 -0.00021 2.62409 R14 2.04384 -0.00021 0.00006 -0.00033 -0.00027 2.04356 R15 2.62824 0.00001 0.00004 0.00011 0.00015 2.62839 R16 2.04669 -0.00001 -0.00000 -0.00004 -0.00004 2.04665 R17 2.04432 0.00000 0.00001 0.00000 0.00001 2.04433 R18 2.59468 -0.00038 0.00035 -0.00094 -0.00059 2.59409 R19 2.85655 -0.00106 -0.00017 -0.00307 -0.00325 2.85330 R20 2.26684 -0.00105 0.00034 -0.00090 -0.00056 2.26628 R21 2.88033 -0.00015 0.00006 -0.00043 -0.00037 2.87997 R22 2.06712 -0.00017 -0.00000 -0.00024 -0.00024 2.06688 R23 2.07003 -0.00035 0.00005 -0.00061 -0.00056 2.06947 R24 2.06317 -0.00022 0.00002 -0.00063 -0.00061 2.06256 R25 2.06148 -0.00026 0.00001 -0.00049 -0.00048 2.06100 R26 2.06215 -0.00032 0.00004 -0.00062 -0.00058 2.06157 A1 1.89733 0.00000 -0.00002 0.00005 0.00003 1.89737 A2 1.93358 0.00028 0.00015 0.00100 0.00115 1.93473 A3 1.93814 -0.00030 -0.00014 -0.00117 -0.00131 1.93683 A4 1.90963 -0.00003 0.00009 0.00035 0.00043 1.91007 A5 1.91001 0.00004 -0.00008 -0.00032 -0.00040 1.90961 A6 1.87492 0.00001 0.00001 0.00009 0.00010 1.87503 A7 2.07563 -0.00002 0.00001 -0.00004 -0.00006 2.07557 A8 2.10443 -0.00004 0.00003 -0.00022 -0.00021 2.10422 A9 2.10310 0.00006 -0.00002 0.00034 0.00030 2.10339 A10 2.06004 -0.00002 -0.00003 -0.00003 -0.00006 2.05999 A11 2.14191 0.00001 -0.00001 0.00006 0.00005 2.14196 A12 2.08123 0.00001 0.00004 -0.00003 0.00001 2.08124 A13 2.09254 -0.00007 -0.00009 -0.00051 -0.00061 2.09194 A14 2.08589 -0.00007 -0.00001 -0.00044 -0.00045 2.08545 A15 2.10474 0.00014 0.00010 0.00095 0.00105 2.10579 A16 2.11483 0.00013 0.00007 0.00085 0.00091 2.11574 A17 2.04881 -0.00063 0.00041 -0.00158 -0.00118 2.04763 A18 2.11749 0.00050 -0.00042 0.00064 0.00022 2.11771 A19 2.07681 -0.00011 0.00006 -0.00053 -0.00046 2.07635 A20 2.09946 -0.00018 -0.00022 -0.00146 -0.00168 2.09778 A21 2.10687 0.00029 0.00016 0.00201 0.00216 2.10904 A22 2.10324 0.00001 -0.00011 -0.00002 -0.00013 2.10311 A23 2.08587 0.00001 0.00010 0.00009 0.00019 2.08606 A24 2.09408 -0.00002 0.00001 -0.00008 -0.00006 2.09401 A25 2.09771 0.00003 0.00004 0.00023 0.00027 2.09798 A26 2.10375 -0.00003 -0.00003 -0.00023 -0.00027 2.10349 A27 2.08172 0.00001 -0.00001 0.00000 -0.00001 2.08172 A28 2.08641 0.00030 -0.00074 -0.00081 -0.00154 2.08487 A29 1.91745 -0.00023 0.00040 -0.00172 -0.00134 1.91612 A30 2.15869 0.00038 -0.00046 0.00191 0.00143 2.16012 A31 2.20702 -0.00014 0.00007 -0.00013 -0.00007 2.20695 A32 1.97652 -0.00007 0.00013 -0.00086 -0.00072 1.97579 A33 1.87831 0.00005 -0.00012 0.00001 -0.00010 1.87821 A34 1.86822 -0.00000 -0.00017 0.00100 0.00083 1.86905 A35 1.94945 -0.00001 0.00008 -0.00021 -0.00013 1.94932 A36 1.94378 0.00006 -0.00007 0.00051 0.00044 1.94422 A37 1.84020 -0.00002 0.00014 -0.00039 -0.00026 1.83994 A38 1.92346 -0.00013 0.00010 -0.00118 -0.00108 1.92238 A39 1.94151 -0.00007 -0.00011 -0.00025 -0.00036 1.94114 A40 1.94052 -0.00001 -0.00014 0.00025 0.00012 1.94063 A41 1.89076 0.00011 0.00013 0.00060 0.00073 1.89149 A42 1.88931 0.00008 0.00006 0.00057 0.00063 1.88995 A43 1.87643 0.00002 -0.00003 0.00007 0.00003 1.87646 D1 3.13881 0.00014 0.00032 0.00696 0.00728 -3.13710 D2 0.00622 -0.00028 -0.00050 -0.00405 -0.00454 0.00167 D3 -1.04546 0.00027 0.00050 0.00804 0.00854 -1.03692 D4 2.10514 -0.00015 -0.00031 -0.00297 -0.00328 2.10186 D5 1.03660 0.00028 0.00052 0.00805 0.00856 1.04516 D6 -2.09598 -0.00015 -0.00030 -0.00296 -0.00326 -2.09924 D7 3.11829 -0.00016 0.00002 0.00017 0.00019 3.11848 D8 -0.02302 -0.00014 -0.00005 0.00109 0.00105 -0.02197 D9 -0.03230 0.00026 0.00083 0.01117 0.01200 -0.02030 D10 3.10958 0.00028 0.00077 0.01209 0.01286 3.12244 D11 3.13976 -0.00003 -0.00012 -0.00036 -0.00048 3.13928 D12 0.00269 0.00000 -0.00037 0.00104 0.00067 0.00336 D13 -0.00211 -0.00004 -0.00005 -0.00125 -0.00131 -0.00341 D14 -3.13917 -0.00001 -0.00031 0.00015 -0.00016 -3.13933 D15 -3.13899 0.00005 0.00004 0.00118 0.00122 -3.13777 D16 0.00030 0.00003 0.00005 0.00064 0.00069 0.00100 D17 0.00289 0.00007 -0.00002 0.00211 0.00209 0.00498 D18 -3.14100 0.00004 -0.00002 0.00158 0.00156 -3.13944 D19 -0.00144 -0.00001 0.00008 -0.00058 -0.00051 -0.00194 D20 -3.07513 0.00000 -0.00067 0.00096 0.00028 -3.07485 D21 3.13558 -0.00004 0.00033 -0.00201 -0.00167 3.13391 D22 0.06189 -0.00002 -0.00041 -0.00047 -0.00089 0.06100 D23 0.00417 0.00004 -0.00003 0.00155 0.00153 0.00570 D24 3.13580 0.00009 0.00019 0.00385 0.00404 3.13984 D25 3.07518 -0.00002 0.00080 -0.00014 0.00066 3.07584 D26 -0.07637 0.00003 0.00101 0.00217 0.00317 -0.07320 D27 -2.17016 0.00008 0.00263 0.00154 0.00418 -2.16598 D28 1.03945 0.00011 0.00185 0.00308 0.00493 1.04438 D29 -0.00335 -0.00001 -0.00005 -0.00068 -0.00073 -0.00408 D30 3.13930 -0.00003 -0.00010 -0.00116 -0.00126 3.13804 D31 -3.13495 -0.00006 -0.00026 -0.00297 -0.00323 -3.13818 D32 0.00771 -0.00008 -0.00031 -0.00346 -0.00377 0.00394 D33 -0.00015 -0.00004 0.00008 -0.00115 -0.00107 -0.00122 D34 -3.13947 -0.00002 0.00007 -0.00062 -0.00055 -3.14002 D35 3.14038 -0.00003 0.00013 -0.00066 -0.00054 3.13984 D36 0.00106 -0.00000 0.00012 -0.00013 -0.00001 0.00105 D37 -3.12343 -0.00033 -0.00124 -0.01205 -0.01330 -3.13673 D38 0.01074 -0.00002 -0.00187 -0.00470 -0.00657 0.00417 D39 -3.07175 0.00013 -0.00041 -0.00548 -0.00589 -3.07764 D40 -0.90831 0.00011 -0.00030 -0.00632 -0.00662 -0.91493 D41 1.06249 0.00011 -0.00028 -0.00629 -0.00656 1.05593 D42 0.07752 -0.00020 0.00024 -0.01309 -0.01285 0.06467 D43 2.24096 -0.00022 0.00035 -0.01393 -0.01358 2.22738 D44 -2.07142 -0.00022 0.00037 -0.01390 -0.01353 -2.08495 D45 -3.12727 -0.00000 -0.00004 -0.00256 -0.00260 -3.12987 D46 -1.02983 0.00001 0.00012 -0.00275 -0.00263 -1.03246 D47 1.06093 -0.00001 -0.00009 -0.00266 -0.00276 1.05817 D48 1.03188 -0.00000 -0.00005 -0.00179 -0.00184 1.03004 D49 3.12931 0.00000 0.00011 -0.00198 -0.00187 3.12744 D50 -1.06311 -0.00002 -0.00010 -0.00189 -0.00199 -1.06510 D51 -1.02061 -0.00001 -0.00023 -0.00149 -0.00172 -1.02233 D52 1.07683 -0.00000 -0.00007 -0.00168 -0.00175 1.07508 D53 -3.11559 -0.00003 -0.00028 -0.00160 -0.00187 -3.11747 Item Value Threshold Converged? Maximum Force 0.001061 0.000450 NO RMS Force 0.000213 0.000300 YES Maximum Displacement 0.028329 0.001800 NO RMS Displacement 0.008463 0.001200 NO Predicted change in Energy=-1.883501D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.063073 0.406571 0.072551 2 6 0 0.046591 0.229616 1.577137 3 6 0 1.337995 -0.044685 2.289565 4 6 0 1.305497 -0.176793 3.681111 5 6 0 2.471960 -0.432342 4.374965 6 6 0 3.689312 -0.564805 3.714954 7 6 0 3.723479 -0.429293 2.333397 8 6 0 2.557677 -0.170039 1.620480 9 1 0 2.606900 -0.069630 0.544464 10 1 0 4.666950 -0.527400 1.810700 11 1 0 4.592848 -0.763278 4.275018 12 8 0 2.366953 -0.635404 5.751074 13 6 0 3.101165 0.147487 6.606888 14 6 0 2.827764 -0.260679 8.034634 15 6 0 3.537307 0.619016 9.057032 16 1 0 3.315444 0.273735 10.068391 17 1 0 4.618428 0.595696 8.915214 18 1 0 3.217445 1.658562 8.972368 19 1 0 1.743598 -0.254120 8.178903 20 1 0 3.128251 -1.309181 8.132748 21 8 0 3.841860 1.018126 6.244139 22 1 0 0.362600 -0.082520 4.203104 23 8 0 -0.995183 0.311406 2.197598 24 1 0 -0.951883 0.600602 -0.267111 25 1 0 0.708352 1.241002 -0.214025 26 1 0 0.446860 -0.489165 -0.422531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515046 0.000000 3 C 2.596961 1.500173 0.000000 4 C 3.860781 2.485300 1.398181 0.000000 5 C 5.001728 3.761442 2.405213 1.381078 0.000000 6 C 5.230705 4.297764 2.798383 2.415424 1.391081 7 C 4.382769 3.811245 2.416687 2.779698 2.394642 8 C 2.991925 2.543060 1.396786 2.411265 2.768274 9 H 2.630689 2.776894 2.157804 3.397600 3.850001 10 H 5.008907 4.687786 3.397685 3.862736 3.376755 11 H 6.288731 5.378926 3.879751 3.391662 2.148877 12 O 6.216043 4.853255 3.659201 2.371025 1.394968 13 C 7.210734 5.885198 4.667438 3.448152 2.390309 14 C 8.454792 7.048019 5.939014 4.612754 3.680929 15 C 9.635161 8.263508 7.146754 5.874932 4.915493 16 H 10.512487 9.098832 8.032549 6.711201 5.798716 17 H 9.948855 8.653501 7.420954 6.242442 5.126211 18 H 9.524929 8.172248 7.147954 5.917895 5.105266 19 H 8.305036 6.833531 5.907003 4.519740 3.877140 20 H 8.792377 7.405441 6.240734 4.941843 3.914140 21 O 7.262350 6.066855 4.799747 3.798695 2.733916 22 H 4.170179 2.663267 2.148129 1.081859 2.145067 23 O 2.375876 1.215300 2.361986 2.780697 4.161150 24 H 1.087729 2.129749 3.492353 4.613953 5.859910 25 H 1.093062 2.160808 2.883991 4.187936 5.193190 26 H 1.093043 2.162298 2.889142 4.204130 5.207708 6 7 8 9 10 6 C 0.000000 7 C 1.388607 0.000000 8 C 2.413143 1.390883 0.000000 9 H 3.386565 2.139249 1.081811 0.000000 10 H 2.140878 1.083040 2.147772 2.461039 0.000000 11 H 1.081407 2.153425 3.397120 4.282776 2.476690 12 O 2.428868 3.682819 4.161099 5.242753 4.563792 13 C 3.035878 4.356911 5.025979 6.086413 5.090243 14 C 4.415245 5.773633 6.420478 7.495860 6.495467 15 C 5.473786 6.807414 7.542188 8.590908 7.422917 16 H 6.419431 7.777588 8.493430 9.556418 8.405823 17 H 5.408578 6.721001 7.618805 8.634718 7.192900 18 H 5.727689 6.977904 7.604560 8.624904 7.626859 19 H 4.879464 6.174185 6.609290 7.685310 7.012467 20 H 4.515062 5.895843 6.635724 7.706513 6.553401 21 O 2.987594 4.171683 4.943591 5.932507 4.767054 22 H 3.396748 3.861549 3.390571 4.292166 4.944587 23 O 5.001460 4.778372 3.631483 3.981588 5.736989 24 H 6.225408 5.448149 4.058805 3.711172 6.095980 25 H 5.252041 4.286051 2.962507 2.428486 4.785108 26 H 5.257185 4.281933 2.954874 2.403510 4.774719 11 12 13 14 15 11 H 0.000000 12 O 2.673892 0.000000 13 C 2.914143 1.372735 0.000000 14 C 4.183639 2.359536 1.509902 0.000000 15 C 5.088474 3.724602 2.532936 1.524012 0.000000 16 H 6.022486 4.512804 3.470426 2.158610 1.091462 17 H 4.835172 4.073883 2.798454 2.171468 1.090632 18 H 5.460965 4.045040 2.809336 2.171332 1.090934 19 H 4.859814 2.535410 2.115540 1.093743 2.179649 20 H 4.162348 2.589580 2.109707 1.095115 2.177056 21 O 2.759497 2.269940 1.199262 2.422727 2.857343 22 H 4.285277 2.592166 3.651139 4.559539 5.842220 23 O 6.057781 4.982730 6.020695 7.000942 8.227389 24 H 7.296242 6.982903 7.992770 9.162233 10.348566 25 H 6.265617 6.469487 7.310689 8.647966 9.712999 26 H 6.271468 6.466957 7.540781 8.788887 10.032001 16 17 18 19 20 16 H 0.000000 17 H 1.769532 0.000000 18 H 1.768790 1.759461 0.000000 19 H 2.513861 3.086906 2.541686 0.000000 20 H 2.507465 2.541936 3.085518 1.741421 0.000000 21 O 3.931430 2.813564 2.871112 3.124841 3.080981 22 H 6.576306 6.385611 5.824722 4.212313 4.959398 23 O 8.973979 8.758984 8.090647 6.602784 7.406417 24 H 11.186578 10.739808 10.191690 8.906813 9.531652 25 H 10.651789 9.952292 9.532036 8.587687 9.056929 26 H 10.902763 10.284570 10.027611 8.701807 9.003059 21 22 23 24 25 21 O 0.000000 22 H 4.181208 0.000000 23 O 6.345939 2.453733 0.000000 24 H 8.096337 4.709283 2.481995 0.000000 25 H 7.181673 4.624098 3.095498 1.780256 0.000000 26 H 7.631673 4.644239 3.096042 1.779952 1.762195 26 26 H 0.000000 Stoichiometry C11H12O3 Framework group C1[X(C11H12O3)] Deg. of freedom 72 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 -4.600572 -0.365545 0.390494 2 6 0 -3.223275 -0.933242 0.114567 3 6 0 -2.067684 0.010428 -0.042320 4 6 0 -0.800205 -0.534803 -0.268436 5 6 0 0.289871 0.299336 -0.421156 6 6 0 0.154224 1.682294 -0.356863 7 6 0 -1.103365 2.224734 -0.127824 8 6 0 -2.210697 1.397996 0.029896 9 1 0 -3.181420 1.841830 0.206026 10 1 0 -1.218733 3.300204 -0.072754 11 1 0 1.019408 2.319810 -0.477163 12 8 0 1.514065 -0.296163 -0.725565 13 6 0 2.597409 -0.064721 0.085116 14 6 0 3.801182 -0.804875 -0.446776 15 6 0 5.029508 -0.673505 0.445731 16 1 0 5.870570 -1.215637 0.009845 17 1 0 5.319419 0.370865 0.567061 18 1 0 4.839379 -1.079120 1.440449 19 1 0 3.512143 -1.850608 -0.585241 20 1 0 3.996050 -0.420844 -1.453664 21 8 0 2.561948 0.628049 1.063401 22 1 0 -0.685307 -1.608938 -0.327183 23 8 0 -3.056317 -2.133656 0.024646 24 1 0 -5.306174 -1.188721 0.478015 25 1 0 -4.603443 0.215999 1.316013 26 1 0 -4.917834 0.300723 -0.415839 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6691524 0.3139734 0.2774753 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 478 symmetry adapted cartesian basis functions of A symmetry. There are 450 symmetry adapted basis functions of A symmetry. 450 basis functions, 684 primitive gaussians, 478 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 835.7821960747 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 450 RedAO= T EigKep= 1.37D-06 NBF= 450 NBsUse= 450 1.00D-06 EigRej= -1.00D+00 NBFU= 450 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385055/Gau-117765.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000212 -0.000011 -0.000146 Ang= -0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. SCF Done: E(RB3LYP) = -652.287850487 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0040 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 0.000017316 0.000032969 -0.000013701 2 6 0.000001462 0.000090904 0.000010162 3 6 0.000024401 0.000006510 -0.000072714 4 6 -0.000031664 -0.000049844 0.000194802 5 6 0.000123148 -0.000072617 -0.000408175 6 6 0.000174968 -0.000026931 -0.000154258 7 6 -0.000070813 -0.000004918 0.000017744 8 6 -0.000020211 -0.000003971 0.000019429 9 1 0.000004270 0.000003509 -0.000000850 10 1 -0.000003793 0.000018574 -0.000014482 11 1 -0.000118922 -0.000000364 -0.000037571 12 8 0.000183073 0.000167415 0.000182470 13 6 -0.000091663 0.000127653 0.000107927 14 6 0.000213074 0.000001578 -0.000146879 15 6 0.000020873 0.000057408 0.000200103 16 1 0.000023028 0.000029870 0.000002384 17 1 -0.000091907 -0.000002932 0.000000305 18 1 0.000045683 -0.000144737 -0.000034970 19 1 0.000063401 0.000061628 0.000002295 20 1 -0.000114290 0.000134222 0.000022330 21 8 -0.000350647 -0.000335203 0.000135470 22 1 -0.000012310 0.000006356 -0.000024435 23 8 0.000017419 -0.000049514 0.000014195 24 1 0.000004082 -0.000014704 0.000003429 25 1 0.000002748 -0.000017252 -0.000027678 26 1 -0.000012728 -0.000015609 0.000022668 ------------------------------------------------------------------- Cartesian Forces: Max 0.000408175 RMS 0.000107233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000577864 RMS 0.000106286 Search for a local minimum. Step number 10 out of a maximum of 132 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 5 6 8 7 9 10 DE= -2.12D-05 DEPred=-1.88D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 4.03D-02 DXNew= 6.0000D-01 1.2082D-01 Trust test= 1.12D+00 RLast= 4.03D-02 DXMaxT set to 3.57D-01 ITU= 1 1 -1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00154 0.00399 0.00458 0.00566 0.00736 Eigenvalues --- 0.01602 0.01715 0.02049 0.02131 0.02174 Eigenvalues --- 0.02178 0.02187 0.02215 0.02220 0.02240 Eigenvalues --- 0.02934 0.03712 0.04643 0.05318 0.05555 Eigenvalues --- 0.05622 0.07203 0.07389 0.09687 0.13145 Eigenvalues --- 0.15542 0.15993 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16010 0.16090 0.16402 Eigenvalues --- 0.21871 0.22075 0.23335 0.23468 0.24473 Eigenvalues --- 0.24905 0.24999 0.25001 0.25006 0.27468 Eigenvalues --- 0.29511 0.30820 0.31115 0.32310 0.32972 Eigenvalues --- 0.33465 0.33840 0.34015 0.34175 0.34246 Eigenvalues --- 0.34598 0.34712 0.35054 0.35597 0.35768 Eigenvalues --- 0.35772 0.36515 0.42395 0.42797 0.46001 Eigenvalues --- 0.46747 0.46960 0.47611 0.47837 0.54336 Eigenvalues --- 0.95463 0.97531 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 RFO step: Lambda=-1.06940666D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.76286 -0.76286 Iteration 1 RMS(Cart)= 0.00739843 RMS(Int)= 0.00003019 Iteration 2 RMS(Cart)= 0.00005093 RMS(Int)= 0.00000267 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000267 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86302 0.00001 -0.00006 0.00009 0.00003 2.86305 R2 2.05551 -0.00001 -0.00000 -0.00003 -0.00003 2.05548 R3 2.06559 -0.00000 -0.00005 -0.00002 -0.00007 2.06552 R4 2.06555 -0.00000 -0.00004 0.00007 0.00003 2.06558 R5 2.83492 -0.00003 0.00007 -0.00014 -0.00007 2.83484 R6 2.29659 -0.00001 -0.00002 -0.00001 -0.00003 2.29656 R7 2.64218 0.00005 0.00018 0.00000 0.00018 2.64236 R8 2.63954 -0.00006 -0.00016 -0.00004 -0.00019 2.63935 R9 2.60986 -0.00003 -0.00039 0.00016 -0.00023 2.60963 R10 2.04442 -0.00000 -0.00006 0.00004 -0.00002 2.04440 R11 2.62876 0.00011 -0.00001 0.00016 0.00016 2.62892 R12 2.63611 0.00046 0.00087 0.00051 0.00138 2.63748 R13 2.62409 -0.00000 -0.00016 0.00006 -0.00009 2.62399 R14 2.04356 -0.00012 -0.00021 -0.00013 -0.00034 2.04322 R15 2.62839 -0.00003 0.00012 -0.00014 -0.00002 2.62837 R16 2.04665 0.00000 -0.00003 0.00003 -0.00001 2.04664 R17 2.04433 0.00000 0.00000 -0.00000 0.00000 2.04433 R18 2.59409 -0.00001 -0.00045 0.00034 -0.00011 2.59398 R19 2.85330 -0.00002 -0.00248 0.00151 -0.00097 2.85233 R20 2.26628 -0.00050 -0.00043 -0.00005 -0.00047 2.26580 R21 2.87997 0.00008 -0.00028 0.00055 0.00027 2.88024 R22 2.06688 -0.00006 -0.00019 -0.00007 -0.00025 2.06662 R23 2.06947 -0.00016 -0.00043 -0.00023 -0.00066 2.06880 R24 2.06256 -0.00001 -0.00046 0.00030 -0.00017 2.06240 R25 2.06100 -0.00009 -0.00037 -0.00005 -0.00041 2.06058 R26 2.06157 -0.00015 -0.00044 -0.00018 -0.00062 2.06094 A1 1.89737 -0.00001 0.00003 -0.00008 -0.00005 1.89731 A2 1.93473 0.00006 0.00088 0.00012 0.00099 1.93572 A3 1.93683 -0.00005 -0.00100 0.00002 -0.00098 1.93586 A4 1.91007 -0.00000 0.00033 -0.00002 0.00032 1.91038 A5 1.90961 0.00000 -0.00031 -0.00000 -0.00031 1.90930 A6 1.87503 -0.00000 0.00008 -0.00004 0.00003 1.87506 A7 2.07557 0.00000 -0.00004 0.00004 -0.00001 2.07556 A8 2.10422 0.00003 -0.00016 0.00030 0.00012 2.10434 A9 2.10339 -0.00003 0.00023 -0.00032 -0.00011 2.10329 A10 2.05999 -0.00001 -0.00004 -0.00002 -0.00006 2.05992 A11 2.14196 -0.00000 0.00004 -0.00002 0.00002 2.14198 A12 2.08124 0.00001 0.00001 0.00004 0.00004 2.08128 A13 2.09194 0.00001 -0.00046 0.00022 -0.00024 2.09170 A14 2.08545 -0.00003 -0.00034 0.00004 -0.00030 2.08515 A15 2.10579 0.00002 0.00080 -0.00026 0.00054 2.10633 A16 2.11574 -0.00003 0.00069 -0.00038 0.00032 2.11606 A17 2.04763 -0.00035 -0.00090 -0.00057 -0.00147 2.04616 A18 2.11771 0.00037 0.00017 0.00101 0.00118 2.11890 A19 2.07635 -0.00002 -0.00035 0.00011 -0.00024 2.07610 A20 2.09778 -0.00002 -0.00128 0.00051 -0.00077 2.09701 A21 2.10904 0.00004 0.00165 -0.00063 0.00102 2.11006 A22 2.10311 0.00003 -0.00010 0.00015 0.00005 2.10316 A23 2.08606 0.00000 0.00015 -0.00001 0.00013 2.08619 A24 2.09401 -0.00003 -0.00005 -0.00014 -0.00018 2.09383 A25 2.09798 -0.00000 0.00021 -0.00014 0.00007 2.09805 A26 2.10349 0.00000 -0.00020 0.00017 -0.00004 2.10345 A27 2.08172 -0.00000 -0.00000 -0.00003 -0.00003 2.08169 A28 2.08487 0.00058 -0.00118 0.00213 0.00095 2.08582 A29 1.91612 0.00024 -0.00102 0.00228 0.00125 1.91737 A30 2.16012 -0.00014 0.00109 -0.00213 -0.00104 2.15908 A31 2.20695 -0.00010 -0.00005 -0.00015 -0.00021 2.20674 A32 1.97579 0.00019 -0.00055 0.00165 0.00110 1.97689 A33 1.87821 -0.00009 -0.00008 -0.00074 -0.00082 1.87739 A34 1.86905 -0.00001 0.00063 0.00010 0.00073 1.86978 A35 1.94932 -0.00005 -0.00010 -0.00054 -0.00064 1.94868 A36 1.94422 -0.00007 0.00033 -0.00047 -0.00013 1.94408 A37 1.83994 0.00002 -0.00019 -0.00011 -0.00030 1.83964 A38 1.92238 0.00007 -0.00082 0.00130 0.00047 1.92285 A39 1.94114 -0.00002 -0.00028 -0.00015 -0.00042 1.94072 A40 1.94063 -0.00006 0.00009 -0.00066 -0.00057 1.94006 A41 1.89149 -0.00001 0.00056 -0.00025 0.00031 1.89180 A42 1.88995 0.00001 0.00048 -0.00007 0.00041 1.89036 A43 1.87646 0.00002 0.00002 -0.00020 -0.00018 1.87628 D1 -3.13710 -0.00004 0.00555 -0.00455 0.00100 -3.13610 D2 0.00167 0.00001 -0.00347 0.00482 0.00135 0.00302 D3 -1.03692 -0.00001 0.00651 -0.00455 0.00197 -1.03495 D4 2.10186 0.00004 -0.00250 0.00482 0.00232 2.10418 D5 1.04516 -0.00000 0.00653 -0.00451 0.00202 1.04718 D6 -2.09924 0.00004 -0.00249 0.00486 0.00237 -2.09687 D7 3.11848 0.00004 0.00015 0.00486 0.00501 3.12349 D8 -0.02197 0.00004 0.00080 0.00406 0.00486 -0.01711 D9 -0.02030 -0.00000 0.00916 -0.00450 0.00466 -0.01564 D10 3.12244 -0.00001 0.00981 -0.00530 0.00451 3.12695 D11 3.13928 0.00001 -0.00037 0.00029 -0.00008 3.13920 D12 0.00336 -0.00001 0.00051 -0.00093 -0.00042 0.00294 D13 -0.00341 0.00001 -0.00100 0.00106 0.00006 -0.00335 D14 -3.13933 -0.00000 -0.00012 -0.00016 -0.00028 -3.13961 D15 -3.13777 -0.00000 0.00093 -0.00054 0.00039 -3.13738 D16 0.00100 0.00000 0.00053 0.00008 0.00061 0.00160 D17 0.00498 -0.00000 0.00159 -0.00135 0.00024 0.00522 D18 -3.13944 0.00000 0.00119 -0.00073 0.00046 -3.13898 D19 -0.00194 -0.00001 -0.00039 -0.00006 -0.00045 -0.00239 D20 -3.07485 -0.00003 0.00021 -0.00123 -0.00102 -3.07587 D21 3.13391 0.00000 -0.00128 0.00117 -0.00010 3.13380 D22 0.06100 -0.00001 -0.00068 0.00000 -0.00067 0.06032 D23 0.00570 0.00001 0.00117 -0.00064 0.00052 0.00622 D24 3.13984 0.00002 0.00308 -0.00163 0.00145 3.14129 D25 3.07584 -0.00001 0.00050 0.00051 0.00101 3.07685 D26 -0.07320 0.00000 0.00242 -0.00048 0.00194 -0.07126 D27 -2.16598 0.00009 0.00319 0.00246 0.00565 -2.16033 D28 1.04438 0.00009 0.00376 0.00135 0.00511 1.04949 D29 -0.00408 -0.00000 -0.00056 0.00034 -0.00021 -0.00430 D30 3.13804 -0.00001 -0.00096 0.00019 -0.00077 3.13727 D31 -3.13818 -0.00001 -0.00247 0.00133 -0.00114 -3.13932 D32 0.00394 -0.00001 -0.00288 0.00118 -0.00169 0.00225 D33 -0.00122 0.00000 -0.00082 0.00065 -0.00016 -0.00138 D34 -3.14002 -0.00000 -0.00042 0.00004 -0.00038 -3.14040 D35 3.13984 0.00001 -0.00041 0.00080 0.00039 3.14024 D36 0.00105 0.00000 -0.00001 0.00019 0.00018 0.00123 D37 -3.13673 -0.00004 -0.01014 0.00289 -0.00725 3.13920 D38 0.00417 -0.00005 -0.00501 -0.00130 -0.00631 -0.00214 D39 -3.07764 -0.00005 -0.00449 -0.00823 -0.01272 -3.09037 D40 -0.91493 -0.00005 -0.00505 -0.00836 -0.01340 -0.92833 D41 1.05593 -0.00007 -0.00501 -0.00878 -0.01379 1.04214 D42 0.06467 -0.00004 -0.00980 -0.00390 -0.01370 0.05096 D43 2.22738 -0.00004 -0.01036 -0.00403 -0.01438 2.21300 D44 -2.08495 -0.00006 -0.01032 -0.00445 -0.01477 -2.09972 D45 -3.12987 -0.00003 -0.00198 -0.00119 -0.00318 -3.13305 D46 -1.03246 -0.00002 -0.00201 -0.00074 -0.00275 -1.03521 D47 1.05817 -0.00005 -0.00210 -0.00153 -0.00363 1.05454 D48 1.03004 -0.00002 -0.00140 -0.00102 -0.00242 1.02761 D49 3.12744 -0.00000 -0.00143 -0.00057 -0.00199 3.12545 D50 -1.06510 -0.00004 -0.00152 -0.00136 -0.00288 -1.06799 D51 -1.02233 0.00004 -0.00131 -0.00023 -0.00155 -1.02387 D52 1.07508 0.00005 -0.00133 0.00022 -0.00111 1.07397 D53 -3.11747 0.00002 -0.00143 -0.00057 -0.00200 -3.11947 Item Value Threshold Converged? Maximum Force 0.000578 0.000450 NO RMS Force 0.000106 0.000300 YES Maximum Displacement 0.034505 0.001800 NO RMS Displacement 0.007409 0.001200 NO Predicted change in Energy=-5.355114D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060625 0.403179 0.074642 2 6 0 0.047247 0.229388 1.579645 3 6 0 1.339999 -0.044062 2.289871 4 6 0 1.309358 -0.179306 3.681253 5 6 0 2.477151 -0.434273 4.372840 6 6 0 3.694004 -0.563650 3.711124 7 6 0 3.726103 -0.424906 2.329888 8 6 0 2.558993 -0.165813 1.619081 9 1 0 2.606760 -0.062507 0.543271 10 1 0 4.669033 -0.519810 1.805631 11 1 0 4.597702 -0.763031 4.270252 12 8 0 2.372519 -0.639209 5.749437 13 6 0 3.100405 0.147196 6.607336 14 6 0 2.821363 -0.256691 8.034663 15 6 0 3.537756 0.616130 9.058388 16 1 0 3.308330 0.275598 10.069575 17 1 0 4.618737 0.579603 8.920017 18 1 0 3.230830 1.658927 8.970147 19 1 0 1.737205 -0.238320 8.176950 20 1 0 3.109991 -1.307981 8.134611 21 8 0 3.840113 1.018701 6.245478 22 1 0 0.366810 -0.087503 4.204299 23 8 0 -0.993136 0.312619 2.202217 24 1 0 -0.954803 0.598014 -0.263098 25 1 0 0.707016 1.235214 -0.216217 26 1 0 0.441134 -0.495022 -0.418531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515063 0.000000 3 C 2.596933 1.500135 0.000000 4 C 3.860864 2.485299 1.398276 0.000000 5 C 5.001543 3.761226 2.405024 1.380957 0.000000 6 C 5.230698 4.297784 2.798441 2.415605 1.391164 7 C 4.382646 3.811160 2.416637 2.779778 2.394498 8 C 2.991803 2.542952 1.396684 2.411291 2.768024 9 H 2.630453 2.776757 2.157692 3.397621 3.849754 10 H 5.008558 4.687565 3.397541 3.862812 3.376718 11 H 6.288741 5.378746 3.879621 3.391292 2.148335 12 O 6.215685 4.852682 3.659084 2.370487 1.395696 13 C 7.209846 5.882704 4.666488 3.446217 2.391552 14 C 8.450979 7.042674 5.936522 4.609156 3.682250 15 C 9.635533 8.262253 7.146945 5.874696 4.917580 16 H 10.510117 9.094818 8.031208 6.709208 5.800652 17 H 9.952295 8.654607 7.422797 6.242802 5.127490 18 H 9.526653 8.173023 7.148531 5.919759 5.107323 19 H 8.298785 6.826357 5.903661 4.516395 3.880357 20 H 8.785773 7.396721 6.236293 4.934428 3.913409 21 O 7.262412 6.064557 4.798632 3.796734 2.734149 22 H 4.169962 2.662959 2.148027 1.081850 2.145272 23 O 2.375961 1.215287 2.361869 2.780471 4.160811 24 H 1.087714 2.129716 3.492281 4.613953 5.859680 25 H 1.093024 2.161504 2.884040 4.189744 5.194228 26 H 1.093056 2.161625 2.889076 4.202585 5.206370 6 7 8 9 10 6 C 0.000000 7 C 1.388558 0.000000 8 C 2.413124 1.390871 0.000000 9 H 3.386522 2.139220 1.081813 0.000000 10 H 2.140913 1.083037 2.147646 2.460822 0.000000 11 H 1.081225 2.153840 3.397310 4.283103 2.477621 12 O 2.430382 3.683943 4.161577 5.243245 4.565287 13 C 3.040675 4.360660 5.027304 6.087737 5.095278 14 C 4.421393 5.778521 6.421588 7.496980 6.502612 15 C 5.478096 6.811163 7.544051 8.592702 7.427829 16 H 6.425184 7.782544 8.495128 9.558084 8.412904 17 H 5.412460 6.725744 7.622457 8.638879 7.199009 18 H 5.728150 6.977155 7.603894 8.623516 7.625327 19 H 4.886564 6.178888 6.609557 7.685056 7.019156 20 H 4.523532 5.903746 6.637792 7.709273 6.565654 21 O 2.991344 4.174787 4.944481 5.933409 4.771412 22 H 3.397080 3.861619 3.390449 4.291983 4.944655 23 O 5.001393 4.778228 3.631331 3.981466 5.736757 24 H 6.225376 5.448011 4.058668 3.710964 6.095630 25 H 5.251858 4.284103 2.959900 2.422794 4.781794 26 H 5.257368 4.283660 2.957290 2.408748 4.777304 11 12 13 14 15 11 H 0.000000 12 O 2.674839 0.000000 13 C 2.921022 1.372676 0.000000 14 C 4.193155 2.360093 1.509388 0.000000 15 C 5.094292 3.725964 2.533542 1.524155 0.000000 16 H 6.031034 4.514001 3.470853 2.159013 1.091374 17 H 4.839775 4.072293 2.800143 2.171127 1.090413 18 H 5.461065 4.048592 2.808063 2.170803 1.090603 19 H 4.870323 2.541093 2.114385 1.093609 2.179221 20 H 4.176544 2.584603 2.109550 1.094763 2.176821 21 O 2.765868 2.269043 1.199012 2.421912 2.857612 22 H 4.284990 2.591274 3.647219 4.552488 5.840564 23 O 6.057332 4.981605 6.015772 6.992278 8.223636 24 H 7.296165 6.982290 7.990670 9.156571 10.347634 25 H 6.265687 6.471197 7.312521 8.647153 9.716720 26 H 6.271649 6.464895 7.539692 8.785145 10.031736 16 17 18 19 20 16 H 0.000000 17 H 1.769482 0.000000 18 H 1.768713 1.758902 0.000000 19 H 2.512882 3.086158 2.541578 0.000000 20 H 2.508216 2.540895 3.084682 1.740836 0.000000 21 O 3.931756 2.819967 2.864426 3.119760 3.084696 22 H 6.571594 6.384505 5.828030 4.205079 4.945904 23 O 8.966566 8.757467 8.090693 6.592096 7.392922 24 H 11.182235 10.742173 10.193031 8.898358 9.522441 25 H 10.652943 9.960027 9.536165 8.583580 9.054195 26 H 10.900231 10.286674 10.028418 8.696435 8.996662 21 22 23 24 25 21 O 0.000000 22 H 4.177791 0.000000 23 O 6.340885 2.453138 0.000000 24 H 8.095046 4.708952 2.482076 0.000000 25 H 7.184475 4.626692 3.096857 1.780411 0.000000 26 H 7.632394 4.641352 3.094791 1.779754 1.762198 26 26 H 0.000000 Stoichiometry C11H12O3 Framework group C1[X(C11H12O3)] Deg. of freedom 72 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 -4.599959 -0.370410 0.386870 2 6 0 -3.220808 -0.935572 0.114933 3 6 0 -2.067082 0.010373 -0.041617 4 6 0 -0.798853 -0.532358 -0.270118 5 6 0 0.289329 0.304081 -0.422670 6 6 0 0.151408 1.686808 -0.356478 7 6 0 -1.106865 2.226488 -0.124993 8 6 0 -2.212438 1.397469 0.032984 9 1 0 -3.183679 1.839260 0.211398 10 1 0 -1.224267 3.301615 -0.067654 11 1 0 1.015532 2.325193 -0.478147 12 8 0 1.514333 -0.290783 -0.728398 13 6 0 2.597084 -0.065273 0.084643 14 6 0 3.798623 -0.811002 -0.443037 15 6 0 5.030698 -0.671665 0.443319 16 1 0 5.868933 -1.221345 0.011683 17 1 0 5.323160 0.373320 0.550422 18 1 0 4.842499 -1.063763 1.443447 19 1 0 3.508315 -1.857852 -0.568766 20 1 0 3.990388 -0.438910 -1.454610 21 8 0 2.561794 0.626970 1.063001 22 1 0 -0.682455 -1.606237 -0.330401 23 8 0 -3.050873 -2.135740 0.027519 24 1 0 -5.303640 -1.195069 0.475717 25 1 0 -4.606604 0.214931 1.309927 26 1 0 -4.917026 0.291651 -0.423016 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6663675 0.3141408 0.2775099 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 478 symmetry adapted cartesian basis functions of A symmetry. There are 450 symmetry adapted basis functions of A symmetry. 450 basis functions, 684 primitive gaussians, 478 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 835.7609162721 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 450 RedAO= T EigKep= 1.37D-06 NBF= 450 NBsUse= 450 1.00D-06 EigRej= -1.00D+00 NBFU= 450 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385055/Gau-117765.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000063 -0.000037 -0.000221 Ang= -0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. SCF Done: E(RB3LYP) = -652.287857450 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0040 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 -0.000017181 -0.000063653 -0.000005267 2 6 0.000040469 0.000193427 0.000013826 3 6 -0.000040544 -0.000037791 0.000002140 4 6 -0.000029003 0.000018512 -0.000065965 5 6 0.000005086 -0.000001987 0.000089585 6 6 -0.000077186 -0.000060941 0.000092964 7 6 -0.000003443 0.000023230 -0.000014496 8 6 0.000013062 -0.000012774 -0.000006716 9 1 0.000007881 -0.000011936 -0.000000809 10 1 0.000004279 -0.000010777 -0.000001982 11 1 0.000047840 0.000036855 -0.000032025 12 8 0.000133940 -0.000083360 0.000016815 13 6 -0.000099923 0.000118283 -0.000270387 14 6 0.000156708 -0.000173944 0.000105823 15 6 -0.000064548 0.000007502 -0.000074579 16 1 0.000003471 -0.000020770 0.000014561 17 1 0.000078892 -0.000007794 0.000028919 18 1 -0.000004548 0.000054235 0.000001606 19 1 -0.000091366 0.000060615 0.000019456 20 1 -0.000087923 -0.000054794 0.000024880 21 8 0.000029564 0.000095865 0.000062007 22 1 0.000015815 0.000001526 0.000011129 23 8 -0.000021455 -0.000073608 -0.000004833 24 1 -0.000000029 0.000017915 -0.000001318 25 1 -0.000009098 -0.000003542 0.000006641 26 1 0.000009240 -0.000010294 -0.000011975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000270387 RMS 0.000065856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000163200 RMS 0.000037608 Search for a local minimum. Step number 11 out of a maximum of 132 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 5 6 8 7 9 10 11 DE= -6.96D-06 DEPred=-5.36D-06 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 3.87D-02 DXNew= 6.0000D-01 1.1616D-01 Trust test= 1.30D+00 RLast= 3.87D-02 DXMaxT set to 3.57D-01 ITU= 1 1 1 -1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00155 0.00225 0.00415 0.00566 0.00755 Eigenvalues --- 0.01680 0.01720 0.02060 0.02132 0.02176 Eigenvalues --- 0.02183 0.02193 0.02219 0.02220 0.02251 Eigenvalues --- 0.03010 0.03695 0.04636 0.05262 0.05595 Eigenvalues --- 0.05627 0.07203 0.07461 0.09684 0.13129 Eigenvalues --- 0.15949 0.15989 0.15994 0.16000 0.16000 Eigenvalues --- 0.16001 0.16006 0.16069 0.16137 0.16436 Eigenvalues --- 0.21840 0.22170 0.23425 0.23552 0.24756 Eigenvalues --- 0.24993 0.25000 0.25004 0.25104 0.29143 Eigenvalues --- 0.29599 0.30824 0.31078 0.32343 0.33172 Eigenvalues --- 0.33639 0.33937 0.34157 0.34176 0.34603 Eigenvalues --- 0.34718 0.35054 0.35592 0.35751 0.35772 Eigenvalues --- 0.36045 0.37302 0.42413 0.42793 0.46042 Eigenvalues --- 0.46762 0.46931 0.47593 0.49738 0.56601 Eigenvalues --- 0.97530 1.00028 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 RFO step: Lambda=-5.53375136D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.97583 -0.86429 -0.11154 Iteration 1 RMS(Cart)= 0.00577335 RMS(Int)= 0.00001826 Iteration 2 RMS(Cart)= 0.00003427 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86305 0.00001 0.00002 -0.00000 0.00002 2.86308 R2 2.05548 0.00000 -0.00003 0.00002 -0.00000 2.05548 R3 2.06552 -0.00001 -0.00008 0.00004 -0.00004 2.06547 R4 2.06558 0.00002 0.00002 0.00001 0.00003 2.06560 R5 2.83484 0.00001 -0.00006 0.00007 0.00001 2.83485 R6 2.29656 0.00001 -0.00003 0.00003 -0.00000 2.29656 R7 2.64236 0.00000 0.00020 -0.00006 0.00015 2.64251 R8 2.63935 0.00002 -0.00021 0.00014 -0.00007 2.63928 R9 2.60963 0.00006 -0.00028 0.00019 -0.00009 2.60954 R10 2.04440 -0.00001 -0.00002 -0.00001 -0.00004 2.04436 R11 2.62892 -0.00004 0.00015 -0.00023 -0.00008 2.62884 R12 2.63748 -0.00007 0.00147 -0.00089 0.00058 2.63807 R13 2.62399 0.00002 -0.00011 0.00007 -0.00005 2.62395 R14 2.04322 0.00002 -0.00037 0.00029 -0.00007 2.04315 R15 2.62837 -0.00000 -0.00001 0.00003 0.00003 2.62839 R16 2.04664 0.00001 -0.00001 0.00002 0.00001 2.04665 R17 2.04433 -0.00000 0.00001 -0.00000 0.00000 2.04433 R18 2.59398 -0.00005 -0.00017 -0.00000 -0.00018 2.59381 R19 2.85233 0.00015 -0.00131 0.00094 -0.00037 2.85196 R20 2.26580 0.00007 -0.00052 0.00029 -0.00024 2.26557 R21 2.88024 0.00001 0.00022 -0.00018 0.00004 2.88028 R22 2.06662 0.00009 -0.00027 0.00039 0.00011 2.06674 R23 2.06880 0.00003 -0.00071 0.00039 -0.00033 2.06848 R24 2.06240 0.00002 -0.00023 0.00014 -0.00009 2.06230 R25 2.06058 0.00007 -0.00046 0.00041 -0.00005 2.06053 R26 2.06094 0.00005 -0.00067 0.00045 -0.00023 2.06072 A1 1.89731 0.00000 -0.00005 0.00005 -0.00000 1.89731 A2 1.93572 -0.00001 0.00110 -0.00050 0.00060 1.93632 A3 1.93586 0.00001 -0.00110 0.00050 -0.00060 1.93525 A4 1.91038 -0.00001 0.00036 -0.00028 0.00007 1.91046 A5 1.90930 0.00000 -0.00035 0.00026 -0.00009 1.90921 A6 1.87506 -0.00000 0.00005 -0.00002 0.00002 1.87508 A7 2.07556 0.00001 -0.00002 0.00006 0.00004 2.07559 A8 2.10434 -0.00001 0.00009 -0.00009 -0.00000 2.10434 A9 2.10329 -0.00000 -0.00007 0.00004 -0.00004 2.10325 A10 2.05992 0.00002 -0.00007 0.00009 0.00002 2.05994 A11 2.14198 0.00001 0.00003 0.00003 0.00005 2.14204 A12 2.08128 -0.00002 0.00004 -0.00012 -0.00007 2.08121 A13 2.09170 0.00002 -0.00030 0.00018 -0.00013 2.09157 A14 2.08515 0.00001 -0.00034 0.00025 -0.00009 2.08506 A15 2.10633 -0.00003 0.00064 -0.00042 0.00022 2.10654 A16 2.11606 -0.00001 0.00041 -0.00016 0.00025 2.11631 A17 2.04616 0.00003 -0.00156 0.00133 -0.00023 2.04593 A18 2.11890 -0.00002 0.00118 -0.00121 -0.00003 2.11887 A19 2.07610 -0.00001 -0.00029 0.00013 -0.00016 2.07595 A20 2.09701 0.00006 -0.00094 0.00075 -0.00019 2.09682 A21 2.11006 -0.00005 0.00124 -0.00089 0.00034 2.11040 A22 2.10316 0.00002 0.00004 -0.00002 0.00002 2.10318 A23 2.08619 -0.00001 0.00015 -0.00007 0.00008 2.08628 A24 2.09383 -0.00001 -0.00019 0.00009 -0.00010 2.09373 A25 2.09805 0.00000 0.00010 -0.00001 0.00009 2.09814 A26 2.10345 0.00001 -0.00007 0.00008 0.00001 2.10346 A27 2.08169 -0.00001 -0.00003 -0.00007 -0.00011 2.08158 A28 2.08582 0.00010 0.00075 -0.00077 -0.00002 2.08580 A29 1.91737 -0.00013 0.00107 -0.00106 0.00001 1.91738 A30 2.15908 0.00016 -0.00086 0.00100 0.00014 2.15922 A31 2.20674 -0.00003 -0.00021 0.00006 -0.00016 2.20658 A32 1.97689 -0.00005 0.00099 -0.00080 0.00019 1.97708 A33 1.87739 -0.00001 -0.00081 -0.00008 -0.00089 1.87650 A34 1.86978 0.00006 0.00080 0.00035 0.00115 1.87093 A35 1.94868 0.00000 -0.00064 -0.00006 -0.00070 1.94798 A36 1.94408 0.00002 -0.00008 0.00061 0.00053 1.94461 A37 1.83964 -0.00002 -0.00032 0.00004 -0.00028 1.83936 A38 1.92285 -0.00002 0.00034 -0.00046 -0.00012 1.92273 A39 1.94072 0.00004 -0.00045 0.00045 -0.00001 1.94071 A40 1.94006 0.00002 -0.00054 0.00047 -0.00007 1.94000 A41 1.89180 -0.00002 0.00039 -0.00044 -0.00005 1.89175 A42 1.89036 0.00000 0.00047 -0.00018 0.00029 1.89065 A43 1.87628 -0.00001 -0.00017 0.00014 -0.00003 1.87625 D1 -3.13610 -0.00001 0.00179 -0.00012 0.00167 -3.13443 D2 0.00302 0.00004 0.00081 0.00045 0.00126 0.00429 D3 -1.03495 -0.00003 0.00287 -0.00074 0.00213 -1.03282 D4 2.10418 0.00003 0.00189 -0.00017 0.00172 2.10590 D5 1.04718 -0.00003 0.00293 -0.00077 0.00216 1.04934 D6 -2.09687 0.00002 0.00195 -0.00020 0.00175 -2.09512 D7 3.12349 0.00002 0.00491 -0.00249 0.00241 3.12590 D8 -0.01711 0.00002 0.00486 -0.00255 0.00230 -0.01480 D9 -0.01564 -0.00003 0.00588 -0.00306 0.00282 -0.01282 D10 3.12695 -0.00003 0.00584 -0.00312 0.00271 3.12966 D11 3.13920 0.00000 -0.00013 0.00012 -0.00001 3.13918 D12 0.00294 0.00000 -0.00034 0.00022 -0.00012 0.00282 D13 -0.00335 0.00001 -0.00008 0.00017 0.00009 -0.00326 D14 -3.13961 0.00001 -0.00029 0.00028 -0.00002 -3.13963 D15 -3.13738 -0.00001 0.00052 -0.00051 0.00001 -3.13737 D16 0.00160 -0.00001 0.00067 -0.00058 0.00009 0.00170 D17 0.00522 -0.00001 0.00047 -0.00057 -0.00010 0.00512 D18 -3.13898 -0.00001 0.00062 -0.00064 -0.00002 -3.13900 D19 -0.00239 0.00000 -0.00050 0.00043 -0.00007 -0.00246 D20 -3.07587 0.00001 -0.00096 0.00119 0.00022 -3.07565 D21 3.13380 0.00000 -0.00029 0.00033 0.00004 3.13384 D22 0.06032 0.00001 -0.00076 0.00108 0.00033 0.06065 D23 0.00622 -0.00001 0.00068 -0.00063 0.00005 0.00627 D24 3.14129 -0.00002 0.00187 -0.00168 0.00018 3.14147 D25 3.07685 -0.00001 0.00106 -0.00131 -0.00025 3.07660 D26 -0.07126 -0.00003 0.00224 -0.00237 -0.00013 -0.07139 D27 -2.16033 0.00003 0.00598 0.00305 0.00902 -2.15131 D28 1.04949 0.00004 0.00554 0.00376 0.00930 1.05879 D29 -0.00430 0.00000 -0.00029 0.00022 -0.00007 -0.00436 D30 3.13727 0.00001 -0.00089 0.00068 -0.00021 3.13706 D31 -3.13932 0.00001 -0.00147 0.00128 -0.00019 -3.13951 D32 0.00225 0.00002 -0.00207 0.00174 -0.00034 0.00191 D33 -0.00138 0.00001 -0.00028 0.00037 0.00009 -0.00129 D34 -3.14040 0.00000 -0.00043 0.00044 0.00001 -3.14039 D35 3.14024 0.00000 0.00033 -0.00009 0.00024 3.14048 D36 0.00123 -0.00000 0.00017 -0.00002 0.00015 0.00138 D37 3.13920 0.00002 -0.00856 0.00382 -0.00474 3.13446 D38 -0.00214 -0.00001 -0.00689 0.00277 -0.00412 -0.00626 D39 -3.09037 -0.00004 -0.01307 -0.00141 -0.01449 -3.10485 D40 -0.92833 -0.00008 -0.01382 -0.00209 -0.01590 -0.94424 D41 1.04214 -0.00007 -0.01419 -0.00192 -0.01610 1.02604 D42 0.05096 -0.00001 -0.01481 -0.00033 -0.01513 0.03583 D43 2.21300 -0.00004 -0.01555 -0.00100 -0.01655 2.19645 D44 -2.09972 -0.00004 -0.01592 -0.00083 -0.01675 -2.11646 D45 -3.13305 -0.00003 -0.00339 0.00004 -0.00335 -3.13640 D46 -1.03521 -0.00005 -0.00297 -0.00053 -0.00350 -1.03871 D47 1.05454 -0.00003 -0.00385 0.00026 -0.00360 1.05094 D48 1.02761 0.00002 -0.00257 0.00077 -0.00180 1.02581 D49 3.12545 -0.00000 -0.00215 0.00021 -0.00195 3.12350 D50 -1.06799 0.00001 -0.00304 0.00099 -0.00204 -1.07003 D51 -1.02387 0.00002 -0.00170 0.00037 -0.00133 -1.02520 D52 1.07397 0.00000 -0.00128 -0.00020 -0.00148 1.07248 D53 -3.11947 0.00002 -0.00216 0.00059 -0.00158 -3.12105 Item Value Threshold Converged? Maximum Force 0.000163 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.026099 0.001800 NO RMS Displacement 0.005781 0.001200 NO Predicted change in Energy=-2.747145D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.059284 0.401337 0.076464 2 6 0 0.047953 0.228693 1.581627 3 6 0 1.341635 -0.044294 2.290343 4 6 0 1.312410 -0.181409 3.681651 5 6 0 2.481156 -0.436031 4.371661 6 6 0 3.697568 -0.563340 3.708822 7 6 0 3.728205 -0.422754 2.327764 8 6 0 2.560141 -0.163985 1.618378 9 1 0 2.606905 -0.059246 0.542661 10 1 0 4.670720 -0.515804 1.802422 11 1 0 4.601756 -0.762649 4.267109 12 8 0 2.377796 -0.643190 5.748334 13 6 0 3.097222 0.149740 6.607213 14 6 0 2.816408 -0.253649 8.034127 15 6 0 3.539067 0.613264 9.058502 16 1 0 3.305121 0.275162 10.069415 17 1 0 4.619858 0.566962 8.921784 18 1 0 3.241701 1.658608 8.969152 19 1 0 1.732395 -0.226552 8.176585 20 1 0 3.096181 -1.307194 8.133624 21 8 0 3.831414 1.026205 6.246520 22 1 0 0.370229 -0.091188 4.205591 23 8 0 -0.991512 0.312882 2.205604 24 1 0 -0.956331 0.597664 -0.259840 25 1 0 0.706859 1.231619 -0.216678 26 1 0 0.437105 -0.498366 -0.416068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515075 0.000000 3 C 2.596974 1.500139 0.000000 4 C 3.860996 2.485385 1.398353 0.000000 5 C 5.001537 3.761200 2.404963 1.380910 0.000000 6 C 5.230845 4.297903 2.798555 2.415696 1.391123 7 C 4.382746 3.811215 2.416681 2.779806 2.394331 8 C 2.991885 2.542959 1.396646 2.411272 2.767818 9 H 2.630561 2.776796 2.157666 3.397632 3.849548 10 H 5.008535 4.687537 3.397527 3.862844 3.376617 11 H 6.288913 5.378819 3.879694 3.391223 2.148151 12 O 6.215838 4.852813 3.659236 2.370541 1.396004 13 C 7.207153 5.878843 4.664237 3.442982 2.391727 14 C 8.447197 7.037880 5.933788 4.605570 3.682297 15 C 9.634875 8.260716 7.146262 5.873673 4.917995 16 H 10.507637 9.091416 8.029401 6.706928 5.800785 17 H 9.953188 8.654169 7.422694 6.241655 5.126759 18 H 9.528295 8.174362 7.149588 5.921612 5.109096 19 H 8.294909 6.821881 5.902013 4.514738 3.883552 20 H 8.778362 7.387780 6.230351 4.926387 3.910184 21 O 7.258720 6.059029 4.795446 3.792395 2.734305 22 H 4.170007 2.662963 2.148023 1.081831 2.145346 23 O 2.375970 1.215286 2.361849 2.780485 4.160781 24 H 1.087713 2.129725 3.492305 4.614054 5.859663 25 H 1.093002 2.161926 2.883757 4.190503 5.194424 26 H 1.093071 2.161213 2.889467 4.202134 5.206187 6 7 8 9 10 6 C 0.000000 7 C 1.388533 0.000000 8 C 2.413127 1.390885 0.000000 9 H 3.386478 2.139169 1.081815 0.000000 10 H 2.140944 1.083041 2.147601 2.460645 0.000000 11 H 1.081187 2.153992 3.397406 4.283191 2.477977 12 O 2.430594 3.684087 4.161662 5.243331 4.565517 13 C 3.044597 4.363436 5.027461 6.087929 5.099496 14 C 4.424999 5.781224 6.421491 7.496916 6.507022 15 C 5.479836 6.812631 7.544393 8.593064 7.430083 16 H 6.427616 7.784552 8.495168 9.558157 8.416273 17 H 5.413241 6.727234 7.623415 8.640244 7.201408 18 H 5.728520 6.976875 7.603962 8.623209 7.624445 19 H 4.892468 6.183079 6.610535 7.685672 7.024769 20 H 4.527014 5.906750 6.636467 7.708403 6.571878 21 O 2.997412 4.179328 4.944935 5.933939 4.778308 22 H 3.397189 3.861628 3.390382 4.291946 4.944668 23 O 5.001490 4.778264 3.631319 3.981515 5.736736 24 H 6.225511 5.448103 4.058743 3.711091 6.095609 25 H 5.251264 4.282484 2.958006 2.419319 4.779378 26 H 5.258285 4.285519 2.959403 2.412472 4.779697 11 12 13 14 15 11 H 0.000000 12 O 2.674751 0.000000 13 C 2.927825 1.372583 0.000000 14 C 4.199639 2.359867 1.509192 0.000000 15 C 5.097047 3.726183 2.533554 1.524178 0.000000 16 H 6.035318 4.513872 3.470705 2.158907 1.091324 17 H 4.840887 4.069655 2.801737 2.171122 1.090387 18 H 5.460900 4.051946 2.806476 2.170685 1.090484 19 H 4.878999 2.546867 2.113594 1.093670 2.178791 20 H 4.184880 2.578097 2.110115 1.094590 2.177086 21 O 2.776957 2.268936 1.198886 2.421529 2.857137 22 H 4.284911 2.591349 3.641748 4.546193 5.838539 23 O 6.057327 4.981691 6.009869 6.985191 8.220620 24 H 7.296304 6.982427 7.986761 9.151404 10.346031 25 H 6.265116 6.472118 7.310937 8.644768 9.717651 26 H 6.272664 6.464295 7.538087 8.782185 10.031220 16 17 18 19 20 16 H 0.000000 17 H 1.769389 0.000000 18 H 1.768763 1.758764 0.000000 19 H 2.511571 3.085843 2.541651 0.000000 20 H 2.508943 2.540718 3.084682 1.740559 0.000000 21 O 3.931358 2.826585 2.856645 3.114552 3.089737 22 H 6.567513 6.382396 5.830836 4.200311 4.933449 23 O 8.961138 8.755518 8.091764 6.585080 7.380738 24 H 11.178439 10.742302 10.194281 8.892798 9.513231 25 H 10.652206 9.963173 9.538722 8.580493 9.048866 26 H 10.898129 10.287168 10.029987 8.693984 8.990112 21 22 23 24 25 21 O 0.000000 22 H 4.170582 0.000000 23 O 6.332333 2.453071 0.000000 24 H 8.089430 4.708965 2.482087 0.000000 25 H 7.181781 4.628132 3.097740 1.780439 0.000000 26 H 7.631234 4.640043 3.093903 1.779706 1.762207 26 26 H 0.000000 Stoichiometry C11H12O3 Framework group C1[X(C11H12O3)] Deg. of freedom 72 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 -4.598807 -0.374419 0.385178 2 6 0 -3.218467 -0.937297 0.114477 3 6 0 -2.066246 0.010553 -0.041673 4 6 0 -0.797329 -0.530006 -0.271974 5 6 0 0.289347 0.308367 -0.424214 6 6 0 0.149587 1.690774 -0.356083 7 6 0 -1.109294 2.228210 -0.122840 8 6 0 -2.213509 1.397304 0.034857 9 1 0 -3.185223 1.837493 0.214655 10 1 0 -1.228346 3.303064 -0.063744 11 1 0 1.012800 2.330322 -0.477761 12 8 0 1.515131 -0.284495 -0.732106 13 6 0 2.595589 -0.067385 0.086098 14 6 0 3.796346 -0.814119 -0.441379 15 6 0 5.031446 -0.667794 0.439665 16 1 0 5.867904 -1.221478 0.009828 17 1 0 5.324749 0.377903 0.536803 18 1 0 4.846307 -1.051077 1.443643 19 1 0 3.506847 -1.862276 -0.558305 20 1 0 3.983900 -0.449642 -1.456321 21 8 0 2.559098 0.618770 1.068537 22 1 0 -0.679474 -1.603624 -0.333738 23 8 0 -3.046302 -2.137224 0.028138 24 1 0 -5.300808 -1.200338 0.475578 25 1 0 -4.607265 0.213219 1.306733 26 1 0 -4.916786 0.284911 -0.426596 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6639615 0.3143243 0.2776476 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 478 symmetry adapted cartesian basis functions of A symmetry. There are 450 symmetry adapted basis functions of A symmetry. 450 basis functions, 684 primitive gaussians, 478 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 835.7703748052 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 450 RedAO= T EigKep= 1.36D-06 NBF= 450 NBsUse= 450 1.00D-06 EigRej= -1.00D+00 NBFU= 450 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385055/Gau-117765.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000535 -0.000005 -0.000188 Ang= -0.07 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. SCF Done: E(RB3LYP) = -652.287861315 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0040 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 -0.000026551 -0.000129285 -0.000003096 2 6 0.000053840 0.000329669 0.000025103 3 6 -0.000061355 -0.000081078 0.000057152 4 6 -0.000007569 0.000048038 -0.000202661 5 6 -0.000094588 -0.000010936 0.000283767 6 6 -0.000154885 -0.000030249 0.000161089 7 6 0.000026648 0.000039814 -0.000046781 8 6 0.000036789 -0.000025219 -0.000018167 9 1 0.000003247 -0.000015486 -0.000002150 10 1 0.000004783 -0.000017995 0.000003329 11 1 0.000097738 0.000032697 -0.000009957 12 8 0.000119328 -0.000106316 -0.000135996 13 6 -0.000092031 0.000001097 -0.000254071 14 6 0.000126458 -0.000184724 0.000226321 15 6 -0.000092893 -0.000032374 -0.000130302 16 1 0.000005734 -0.000022591 0.000047658 17 1 0.000119554 -0.000009069 0.000031807 18 1 -0.000021562 0.000105304 0.000008543 19 1 -0.000128217 0.000063224 0.000015912 20 1 -0.000059853 -0.000094807 0.000014401 21 8 0.000147588 0.000246003 -0.000081903 22 1 0.000016079 -0.000003239 0.000027996 23 8 -0.000024307 -0.000118198 -0.000011429 24 1 -0.000000896 0.000020006 -0.000000295 25 1 -0.000010084 0.000000321 0.000032163 26 1 0.000017004 -0.000004606 -0.000038433 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329669 RMS 0.000098819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000294800 RMS 0.000064610 Search for a local minimum. Step number 12 out of a maximum of 132 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 5 6 8 7 9 10 11 12 DE= -3.86D-06 DEPred=-2.75D-06 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 4.26D-02 DXNew= 6.0000D-01 1.2794D-01 Trust test= 1.41D+00 RLast= 4.26D-02 DXMaxT set to 3.57D-01 ITU= 1 1 1 1 -1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00087 0.00193 0.00413 0.00567 0.00765 Eigenvalues --- 0.01663 0.01717 0.02108 0.02140 0.02176 Eigenvalues --- 0.02178 0.02201 0.02220 0.02221 0.02241 Eigenvalues --- 0.03100 0.03683 0.04432 0.05259 0.05579 Eigenvalues --- 0.05617 0.07203 0.07465 0.09694 0.13140 Eigenvalues --- 0.15911 0.15994 0.15996 0.16000 0.16000 Eigenvalues --- 0.16002 0.16006 0.16055 0.16122 0.16553 Eigenvalues --- 0.21875 0.22159 0.23461 0.23698 0.24850 Eigenvalues --- 0.24999 0.25003 0.25006 0.25498 0.28280 Eigenvalues --- 0.29548 0.30829 0.31592 0.32374 0.33578 Eigenvalues --- 0.33643 0.33975 0.34157 0.34175 0.34612 Eigenvalues --- 0.34728 0.35055 0.35595 0.35771 0.35773 Eigenvalues --- 0.35994 0.38690 0.42419 0.42791 0.46106 Eigenvalues --- 0.46759 0.46914 0.47620 0.51204 0.64516 Eigenvalues --- 0.97529 1.05805 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 RFO step: Lambda=-7.26100745D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.26863 0.79295 -1.12406 0.06247 Iteration 1 RMS(Cart)= 0.00820132 RMS(Int)= 0.00004139 Iteration 2 RMS(Cart)= 0.00006060 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 2.86308 -0.00000 0.00005 -0.00002 0.00002 2.86310 R2 2.05548 0.00000 -0.00003 0.00003 -0.00000 2.05548 R3 2.06547 -0.00001 -0.00008 0.00001 -0.00007 2.06540 R4 2.06560 0.00003 0.00004 0.00003 0.00007 2.06567 R5 2.83485 0.00001 -0.00008 0.00009 0.00001 2.83486 R6 2.29656 0.00001 -0.00003 0.00002 -0.00000 2.29656 R7 2.64251 -0.00004 0.00022 -0.00010 0.00011 2.64262 R8 2.63928 0.00005 -0.00021 0.00016 -0.00005 2.63922 R9 2.60954 0.00008 -0.00023 0.00022 -0.00001 2.60953 R10 2.04436 -0.00000 -0.00002 -0.00002 -0.00004 2.04433 R11 2.62884 -0.00008 0.00015 -0.00022 -0.00007 2.62877 R12 2.63807 -0.00026 0.00155 -0.00099 0.00056 2.63862 R13 2.62395 0.00004 -0.00010 0.00009 -0.00001 2.62394 R14 2.04315 0.00007 -0.00037 0.00027 -0.00009 2.04305 R15 2.62839 -0.00001 -0.00003 0.00003 -0.00000 2.62839 R16 2.04665 0.00000 -0.00000 0.00001 0.00001 2.04666 R17 2.04433 0.00000 0.00001 -0.00000 0.00000 2.04434 R18 2.59381 -0.00003 -0.00013 -0.00008 -0.00021 2.59360 R19 2.85196 0.00026 -0.00093 0.00074 -0.00019 2.85177 R20 2.26557 0.00029 -0.00053 0.00041 -0.00012 2.26545 R21 2.88028 0.00000 0.00032 -0.00023 0.00009 2.88037 R22 2.06674 0.00013 -0.00022 0.00046 0.00024 2.06698 R23 2.06848 0.00008 -0.00076 0.00047 -0.00029 2.06819 R24 2.06230 0.00005 -0.00016 0.00011 -0.00006 2.06225 R25 2.06053 0.00011 -0.00042 0.00046 0.00004 2.06057 R26 2.06072 0.00011 -0.00069 0.00053 -0.00016 2.06056 A1 1.89731 0.00000 -0.00006 0.00006 -0.00000 1.89731 A2 1.93632 -0.00006 0.00114 -0.00051 0.00063 1.93695 A3 1.93525 0.00006 -0.00112 0.00048 -0.00063 1.93462 A4 1.91046 0.00000 0.00033 -0.00027 0.00006 1.91052 A5 1.90921 -0.00000 -0.00033 0.00025 -0.00008 1.90913 A6 1.87508 -0.00000 0.00004 -0.00002 0.00002 1.87511 A7 2.07559 0.00000 -0.00000 0.00003 0.00003 2.07563 A8 2.10434 -0.00000 0.00014 -0.00013 0.00001 2.10434 A9 2.10325 0.00000 -0.00014 0.00010 -0.00004 2.10321 A10 2.05994 0.00001 -0.00006 0.00009 0.00003 2.05998 A11 2.14204 0.00000 0.00003 0.00003 0.00006 2.14209 A12 2.08121 -0.00001 0.00003 -0.00012 -0.00009 2.08111 A13 2.09157 0.00002 -0.00025 0.00018 -0.00007 2.09150 A14 2.08506 0.00002 -0.00031 0.00022 -0.00009 2.08497 A15 2.10654 -0.00004 0.00056 -0.00041 0.00016 2.10670 A16 2.11631 -0.00002 0.00034 -0.00015 0.00020 2.11651 A17 2.04593 0.00023 -0.00154 0.00113 -0.00041 2.04552 A18 2.11887 -0.00021 0.00123 -0.00102 0.00021 2.11908 A19 2.07595 0.00002 -0.00027 0.00009 -0.00019 2.07576 A20 2.09682 0.00005 -0.00076 0.00066 -0.00011 2.09671 A21 2.11040 -0.00007 0.00104 -0.00075 0.00030 2.11070 A22 2.10318 -0.00000 0.00007 0.00002 0.00008 2.10326 A23 2.08628 -0.00001 0.00015 -0.00012 0.00003 2.08631 A24 2.09373 0.00001 -0.00022 0.00010 -0.00011 2.09362 A25 2.09814 -0.00000 0.00008 -0.00002 0.00007 2.09821 A26 2.10346 0.00001 -0.00002 0.00005 0.00003 2.10350 A27 2.08158 -0.00000 -0.00006 -0.00004 -0.00010 2.08148 A28 2.08580 -0.00017 0.00110 -0.00074 0.00037 2.08617 A29 1.91738 -0.00011 0.00142 -0.00148 -0.00007 1.91731 A30 2.15922 0.00006 -0.00116 0.00141 0.00026 2.15948 A31 2.20658 0.00005 -0.00026 0.00007 -0.00019 2.20639 A32 1.97708 -0.00007 0.00126 -0.00107 0.00019 1.97726 A33 1.87650 0.00000 -0.00110 0.00002 -0.00109 1.87541 A34 1.87093 0.00005 0.00103 0.00038 0.00141 1.87234 A35 1.94798 0.00001 -0.00086 -0.00001 -0.00087 1.94712 A36 1.94461 0.00004 -0.00003 0.00071 0.00067 1.94528 A37 1.83936 -0.00002 -0.00038 0.00005 -0.00033 1.83903 A38 1.92273 -0.00001 0.00054 -0.00067 -0.00014 1.92259 A39 1.94071 0.00004 -0.00043 0.00046 0.00003 1.94074 A40 1.94000 0.00002 -0.00063 0.00058 -0.00005 1.93995 A41 1.89175 -0.00003 0.00027 -0.00039 -0.00012 1.89163 A42 1.89065 -0.00001 0.00048 -0.00015 0.00032 1.89097 A43 1.87625 -0.00002 -0.00020 0.00016 -0.00004 1.87621 D1 -3.13443 -0.00002 0.00106 0.00034 0.00139 -3.13304 D2 0.00429 0.00006 0.00206 -0.00015 0.00190 0.00619 D3 -1.03282 -0.00005 0.00213 -0.00027 0.00185 -1.03097 D4 2.10590 0.00003 0.00313 -0.00076 0.00237 2.10827 D5 1.04934 -0.00005 0.00219 -0.00031 0.00188 1.05122 D6 -2.09512 0.00003 0.00319 -0.00080 0.00239 -2.09274 D7 3.12590 0.00003 0.00595 -0.00304 0.00291 3.12881 D8 -0.01480 0.00003 0.00571 -0.00294 0.00277 -0.01203 D9 -0.01282 -0.00006 0.00495 -0.00256 0.00240 -0.01042 D10 3.12966 -0.00006 0.00471 -0.00245 0.00226 3.13192 D11 3.13918 0.00000 -0.00006 0.00002 -0.00004 3.13915 D12 0.00282 0.00001 -0.00052 0.00039 -0.00013 0.00269 D13 -0.00326 0.00000 0.00017 -0.00008 0.00009 -0.00317 D14 -3.13963 0.00001 -0.00029 0.00029 -0.00000 -3.13963 D15 -3.13737 -0.00001 0.00034 -0.00043 -0.00009 -3.13747 D16 0.00170 -0.00001 0.00063 -0.00056 0.00007 0.00176 D17 0.00512 -0.00002 0.00010 -0.00033 -0.00023 0.00488 D18 -3.13900 -0.00001 0.00039 -0.00046 -0.00007 -3.13907 D19 -0.00246 0.00001 -0.00046 0.00053 0.00007 -0.00239 D20 -3.07565 0.00001 -0.00104 0.00115 0.00011 -3.07554 D21 3.13384 0.00001 0.00000 0.00016 0.00016 3.13400 D22 0.06065 0.00001 -0.00057 0.00077 0.00020 0.06085 D23 0.00627 -0.00001 0.00047 -0.00056 -0.00009 0.00618 D24 3.14147 -0.00003 0.00134 -0.00137 -0.00003 3.14144 D25 3.07660 0.00000 0.00096 -0.00112 -0.00015 3.07644 D26 -0.07139 -0.00001 0.00183 -0.00192 -0.00010 -0.07149 D27 -2.15131 -0.00001 0.00816 -0.00170 0.00646 -2.14485 D28 1.05879 -0.00002 0.00762 -0.00112 0.00650 1.06529 D29 -0.00436 0.00000 -0.00020 0.00014 -0.00005 -0.00442 D30 3.13706 0.00001 -0.00079 0.00065 -0.00014 3.13691 D31 -3.13951 0.00002 -0.00106 0.00095 -0.00011 -3.13962 D32 0.00191 0.00002 -0.00165 0.00146 -0.00020 0.00171 D33 -0.00129 0.00001 -0.00008 0.00030 0.00021 -0.00108 D34 -3.14039 0.00001 -0.00037 0.00042 0.00006 -3.14033 D35 3.14048 0.00000 0.00052 -0.00021 0.00030 3.14078 D36 0.00138 -0.00000 0.00023 -0.00009 0.00014 0.00152 D37 3.13446 0.00002 -0.00814 0.00261 -0.00553 3.12893 D38 -0.00626 0.00000 -0.00739 0.00312 -0.00427 -0.01053 D39 -3.10485 -0.00002 -0.01703 -0.00028 -0.01731 -3.12216 D40 -0.94424 -0.00006 -0.01809 -0.00099 -0.01908 -0.96332 D41 1.02604 -0.00006 -0.01855 -0.00075 -0.01930 1.00673 D42 0.03583 -0.00000 -0.01781 -0.00080 -0.01861 0.01722 D43 2.19645 -0.00004 -0.01887 -0.00151 -0.02038 2.17607 D44 -2.11646 -0.00004 -0.01933 -0.00127 -0.02060 -2.13706 D45 -3.13640 -0.00002 -0.00411 0.00011 -0.00400 -3.14040 D46 -1.03871 -0.00005 -0.00369 -0.00053 -0.00422 -1.04293 D47 1.05094 -0.00002 -0.00465 0.00037 -0.00428 1.04666 D48 1.02581 0.00002 -0.00294 0.00088 -0.00206 1.02375 D49 3.12350 0.00000 -0.00252 0.00024 -0.00228 3.12122 D50 -1.07003 0.00002 -0.00348 0.00114 -0.00234 -1.07237 D51 -1.02520 0.00002 -0.00189 0.00036 -0.00153 -1.02673 D52 1.07248 -0.00001 -0.00147 -0.00028 -0.00175 1.07073 D53 -3.12105 0.00002 -0.00243 0.00062 -0.00181 -3.12286 Item Value Threshold Converged? Maximum Force 0.000295 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.040277 0.001800 NO RMS Displacement 0.008210 0.001200 NO Predicted change in Energy=-2.277669D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.057711 0.397395 0.077458 2 6 0 0.048326 0.226866 1.582888 3 6 0 1.343020 -0.044347 2.290451 4 6 0 1.315034 -0.183052 3.681687 5 6 0 2.484796 -0.436167 4.370516 6 6 0 3.701050 -0.560343 3.706873 7 6 0 3.730366 -0.418194 2.325949 8 6 0 2.561300 -0.161071 1.617616 9 1 0 2.607230 -0.055148 0.541977 10 1 0 4.672681 -0.508635 1.799782 11 1 0 4.605838 -0.758480 4.264507 12 8 0 2.382288 -0.645151 5.747276 13 6 0 3.094333 0.152825 6.607456 14 6 0 2.809622 -0.249220 8.033871 15 6 0 3.542666 0.607768 9.059291 16 1 0 3.301969 0.273354 10.069813 17 1 0 4.622974 0.545874 8.924768 18 1 0 3.260580 1.657151 8.968762 19 1 0 1.725940 -0.207688 8.176345 20 1 0 3.074867 -1.306419 8.132717 21 8 0 3.824828 1.032956 6.248394 22 1 0 0.373033 -0.095128 4.206300 23 8 0 -0.990498 0.310783 2.207966 24 1 0 -0.958214 0.594045 -0.257718 25 1 0 0.705720 1.226316 -0.218422 26 1 0 0.433785 -0.503803 -0.413756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515087 0.000000 3 C 2.597016 1.500145 0.000000 4 C 3.861120 2.485466 1.398413 0.000000 5 C 5.001591 3.761232 2.404962 1.380904 0.000000 6 C 5.231045 4.298069 2.798715 2.415792 1.391084 7 C 4.382840 3.811255 2.416701 2.779774 2.394164 8 C 2.991978 2.542979 1.396617 2.411234 2.767668 9 H 2.630707 2.776872 2.157662 3.397632 3.849399 10 H 5.008516 4.687501 3.397494 3.862818 3.376502 11 H 6.289108 5.378931 3.879802 3.391192 2.148009 12 O 6.215899 4.852826 3.659328 2.370490 1.396299 13 C 7.205675 5.876217 4.662886 3.440762 2.392143 14 C 8.443674 7.033249 5.931253 4.602138 3.682476 15 C 9.636519 8.261483 7.147090 5.874212 4.918689 16 H 10.506558 9.089348 8.028505 6.705548 5.801137 17 H 9.956835 8.656349 7.424326 6.242091 5.126151 18 H 9.534182 8.180184 7.153458 5.926605 5.111525 19 H 8.291024 6.817396 5.900597 4.513469 3.887467 20 H 8.768889 7.376393 6.222876 4.916364 3.906364 21 O 7.257793 6.056294 4.794295 3.790215 2.735038 22 H 4.170053 2.662969 2.148006 1.081811 2.145418 23 O 2.375986 1.215285 2.361827 2.780505 4.160796 24 H 1.087712 2.129735 3.492332 4.614157 5.859710 25 H 1.092964 2.162356 2.883605 4.191471 5.194931 26 H 1.093106 2.160797 2.889731 4.201444 5.205812 6 7 8 9 10 6 C 0.000000 7 C 1.388530 0.000000 8 C 2.413180 1.390885 0.000000 9 H 3.386477 2.139110 1.081817 0.000000 10 H 2.140966 1.083047 2.147537 2.460449 0.000000 11 H 1.081136 2.154124 3.397508 4.283262 2.478257 12 O 2.430961 3.684332 4.161787 5.243457 4.565879 13 C 3.047966 4.365994 5.028037 6.088559 5.103180 14 C 4.428810 5.784176 6.421663 7.497139 6.511694 15 C 5.480689 6.813643 7.545377 8.594134 7.431270 16 H 6.429723 7.786475 8.495702 9.558778 8.419251 17 H 5.412956 6.728342 7.625270 8.642664 7.202770 18 H 5.727021 6.975293 7.604884 8.623777 7.620953 19 H 4.899144 6.187824 6.611877 7.686580 7.030961 20 H 4.531759 5.910768 6.634916 7.707379 6.579935 21 O 3.002208 4.183340 4.946343 5.935462 4.783880 22 H 3.397285 3.861577 3.390302 4.291910 4.944623 23 O 5.001620 4.778272 3.631312 3.981591 5.736694 24 H 6.225699 5.448187 4.058825 3.711247 6.095587 25 H 5.250913 4.280972 2.956189 2.415802 4.777026 26 H 5.259068 4.287278 2.961462 2.416315 4.782051 11 12 13 14 15 11 H 0.000000 12 O 2.675000 0.000000 13 C 2.933349 1.372473 0.000000 14 C 4.206405 2.359638 1.509092 0.000000 15 C 5.097737 3.726356 2.533668 1.524228 0.000000 16 H 6.038737 4.513734 3.470671 2.158831 1.091294 17 H 4.839387 4.066408 2.803777 2.171202 1.090409 18 H 5.456648 4.055855 2.804710 2.170630 1.090400 19 H 4.888728 2.553926 2.112790 1.093796 2.178316 20 H 4.196089 2.570461 2.110970 1.094438 2.177496 21 O 2.784785 2.268939 1.198824 2.421270 2.856841 22 H 4.284864 2.591185 3.637650 4.539935 5.838849 23 O 6.057364 4.981587 6.005523 6.978229 8.220611 24 H 7.296472 6.982443 7.984261 9.146481 10.347210 25 H 6.264741 6.473239 7.310982 8.643145 9.721462 26 H 6.273518 6.463355 7.537048 8.779055 10.031917 16 17 18 19 20 16 H 0.000000 17 H 1.769308 0.000000 18 H 1.768877 1.758691 0.000000 19 H 2.510079 3.085580 2.541785 0.000000 20 H 2.509900 2.540663 3.084835 1.740321 0.000000 21 O 3.931109 2.835007 2.847524 3.108299 3.096092 22 H 6.564696 6.382540 5.838617 4.195745 4.917711 23 O 8.957417 8.756813 8.098934 6.577947 7.365135 24 H 11.176310 10.745698 10.200800 8.887118 9.501415 25 H 10.653470 9.970246 9.545536 8.577256 9.042628 26 H 10.896590 10.288788 10.034546 8.691788 8.981186 21 22 23 24 25 21 O 0.000000 22 H 4.166247 0.000000 23 O 6.327240 2.453023 0.000000 24 H 8.087004 4.708995 2.482111 0.000000 25 H 7.182335 4.629801 3.098824 1.780446 0.000000 26 H 7.631844 4.638494 3.092823 1.779685 1.762218 26 26 H 0.000000 Stoichiometry C11H12O3 Framework group C1[X(C11H12O3)] Deg. of freedom 72 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 -4.598509 -0.376901 0.382445 2 6 0 -3.217006 -0.938340 0.114632 3 6 0 -2.065826 0.010792 -0.041468 4 6 0 -0.796377 -0.528306 -0.272623 5 6 0 0.289273 0.311385 -0.424873 6 6 0 0.148257 1.693582 -0.355891 7 6 0 -1.111130 2.229472 -0.121832 8 6 0 -2.214433 1.397332 0.035739 9 1 0 -3.186499 1.836509 0.216126 10 1 0 -1.231369 3.304153 -0.061897 11 1 0 1.010845 2.333882 -0.477601 12 8 0 1.515580 -0.280544 -0.733810 13 6 0 2.594576 -0.069598 0.087744 14 6 0 3.793512 -0.820328 -0.437916 15 6 0 5.033666 -0.661610 0.433919 16 1 0 5.867278 -1.222232 0.007637 17 1 0 5.328250 0.385227 0.513576 18 1 0 4.853835 -1.029423 1.444537 19 1 0 3.504691 -1.870481 -0.538668 20 1 0 3.974372 -0.470004 -1.458875 21 8 0 2.558212 0.613687 1.072112 22 1 0 -0.677480 -1.601758 -0.334911 23 8 0 -3.043161 -2.138146 0.030001 24 1 0 -5.299255 -1.203687 0.474632 25 1 0 -4.609306 0.213913 1.301897 26 1 0 -4.916433 0.279051 -0.432128 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6627294 0.3144170 0.2776884 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 478 symmetry adapted cartesian basis functions of A symmetry. There are 450 symmetry adapted basis functions of A symmetry. 450 basis functions, 684 primitive gaussians, 478 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 835.7525924508 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 450 RedAO= T EigKep= 1.36D-06 NBF= 450 NBsUse= 450 1.00D-06 EigRej= -1.00D+00 NBFU= 450 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385055/Gau-117765.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000054 -0.000037 -0.000128 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. SCF Done: E(RB3LYP) = -652.287863639 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0040 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 -0.000032659 -0.000171288 0.000001877 2 6 0.000052969 0.000349788 0.000026295 3 6 -0.000072409 -0.000099201 0.000109864 4 6 0.000020707 0.000071704 -0.000316330 5 6 -0.000194563 0.000012493 0.000471997 6 6 -0.000226774 -0.000004916 0.000216781 7 6 0.000062258 0.000043548 -0.000072705 8 6 0.000057928 -0.000025988 -0.000027054 9 1 -0.000001682 -0.000016841 -0.000002681 10 1 0.000004554 -0.000024091 0.000009421 11 1 0.000143781 0.000026377 0.000010600 12 8 0.000113665 -0.000143740 -0.000293169 13 6 -0.000084872 -0.000029237 -0.000224096 14 6 0.000104298 -0.000206491 0.000326907 15 6 -0.000112506 -0.000059296 -0.000184832 16 1 0.000009930 -0.000020031 0.000068491 17 1 0.000135567 -0.000011571 0.000034692 18 1 -0.000031702 0.000128517 0.000015541 19 1 -0.000136482 0.000069756 -0.000000680 20 1 -0.000031835 -0.000106461 -0.000000716 21 8 0.000215018 0.000303230 -0.000196181 22 1 0.000014392 -0.000007740 0.000044055 23 8 -0.000023284 -0.000120513 -0.000014585 24 1 -0.000001356 0.000020119 0.000000593 25 1 -0.000003812 0.000011569 0.000049549 26 1 0.000018871 0.000010307 -0.000053636 ------------------------------------------------------------------- Cartesian Forces: Max 0.000471997 RMS 0.000131759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000463149 RMS 0.000100878 Search for a local minimum. Step number 13 out of a maximum of 132 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 5 6 8 7 9 10 11 12 13 DE= -2.32D-06 DEPred=-2.28D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.99D-02 DXNew= 6.0000D-01 1.4966D-01 Trust test= 1.02D+00 RLast= 4.99D-02 DXMaxT set to 3.57D-01 ITU= 1 1 1 1 1 -1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00083 0.00166 0.00413 0.00567 0.00759 Eigenvalues --- 0.01711 0.01754 0.02105 0.02141 0.02159 Eigenvalues --- 0.02177 0.02195 0.02216 0.02221 0.02244 Eigenvalues --- 0.03046 0.03690 0.04365 0.05291 0.05565 Eigenvalues --- 0.05615 0.07203 0.07411 0.09713 0.13147 Eigenvalues --- 0.15791 0.15994 0.15997 0.16000 0.16000 Eigenvalues --- 0.16002 0.16006 0.16027 0.16137 0.16501 Eigenvalues --- 0.21918 0.22150 0.23464 0.23683 0.24860 Eigenvalues --- 0.24998 0.25000 0.25006 0.25325 0.28127 Eigenvalues --- 0.29507 0.30828 0.31740 0.32386 0.33518 Eigenvalues --- 0.33700 0.34017 0.34152 0.34174 0.34483 Eigenvalues --- 0.34735 0.35054 0.35350 0.35597 0.35772 Eigenvalues --- 0.35780 0.37243 0.42408 0.42807 0.46122 Eigenvalues --- 0.46759 0.46924 0.47636 0.50285 0.61072 Eigenvalues --- 0.97526 0.98525 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 RFO step: Lambda=-5.74596909D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.13444 -2.00000 0.45712 0.37513 0.03332 Iteration 1 RMS(Cart)= 0.01425429 RMS(Int)= 0.00012017 Iteration 2 RMS(Cart)= 0.00015470 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86310 -0.00001 -0.00000 -0.00003 -0.00004 2.86306 R2 2.05548 0.00000 0.00001 -0.00000 0.00001 2.05549 R3 2.06540 -0.00001 -0.00001 -0.00004 -0.00006 2.06535 R4 2.06567 0.00002 0.00004 0.00005 0.00010 2.06577 R5 2.83486 0.00000 0.00003 -0.00004 -0.00001 2.83485 R6 2.29656 0.00000 0.00001 -0.00001 -0.00000 2.29656 R7 2.64262 -0.00008 -0.00008 -0.00010 -0.00018 2.64244 R8 2.63922 0.00008 0.00009 0.00006 0.00014 2.63937 R9 2.60953 0.00008 0.00017 0.00005 0.00023 2.60976 R10 2.04433 0.00001 -0.00000 0.00002 0.00002 2.04435 R11 2.62877 -0.00011 -0.00008 -0.00004 -0.00012 2.62865 R12 2.63862 -0.00045 -0.00047 0.00001 -0.00046 2.63816 R13 2.62394 0.00005 0.00008 0.00011 0.00019 2.62413 R14 2.04305 0.00012 0.00011 -0.00000 0.00010 2.04316 R15 2.62839 -0.00001 -0.00002 -0.00008 -0.00010 2.62829 R16 2.04666 0.00000 0.00001 0.00000 0.00001 2.04668 R17 2.04434 0.00000 -0.00000 0.00001 0.00001 2.04435 R18 2.59360 -0.00003 -0.00002 -0.00014 -0.00016 2.59344 R19 2.85177 0.00031 0.00061 0.00032 0.00093 2.85271 R20 2.26545 0.00041 0.00029 0.00011 0.00040 2.26585 R21 2.88037 -0.00002 -0.00003 0.00002 -0.00001 2.88036 R22 2.06698 0.00014 0.00028 0.00036 0.00064 2.06762 R23 2.06819 0.00009 0.00025 -0.00030 -0.00006 2.06813 R24 2.06225 0.00007 0.00011 0.00008 0.00018 2.06243 R25 2.06057 0.00013 0.00027 0.00015 0.00042 2.06099 R26 2.06056 0.00013 0.00029 -0.00007 0.00022 2.06078 A1 1.89731 0.00000 0.00002 -0.00001 0.00001 1.89732 A2 1.93695 -0.00010 -0.00025 0.00017 -0.00008 1.93687 A3 1.93462 0.00010 0.00025 -0.00018 0.00007 1.93469 A4 1.91052 0.00001 -0.00014 0.00005 -0.00009 1.91043 A5 1.90913 -0.00001 0.00013 -0.00002 0.00011 1.90924 A6 1.87511 -0.00000 -0.00001 -0.00001 -0.00003 1.87508 A7 2.07563 -0.00001 0.00001 -0.00005 -0.00004 2.07559 A8 2.10434 -0.00000 -0.00003 0.00007 0.00004 2.10438 A9 2.10321 0.00001 0.00002 -0.00001 0.00000 2.10322 A10 2.05998 0.00001 0.00005 -0.00001 0.00004 2.06002 A11 2.14209 -0.00001 0.00001 -0.00002 -0.00001 2.14208 A12 2.08111 -0.00000 -0.00006 0.00003 -0.00003 2.08109 A13 2.09150 0.00001 0.00015 0.00003 0.00018 2.09169 A14 2.08497 0.00004 0.00012 0.00006 0.00018 2.08515 A15 2.10670 -0.00005 -0.00027 -0.00009 -0.00036 2.10634 A16 2.11651 -0.00002 -0.00015 -0.00005 -0.00020 2.11630 A17 2.04552 0.00041 0.00037 0.00020 0.00057 2.04609 A18 2.11908 -0.00039 -0.00023 -0.00009 -0.00032 2.11876 A19 2.07576 0.00004 0.00004 0.00003 0.00006 2.07582 A20 2.09671 0.00005 0.00041 0.00003 0.00044 2.09715 A21 2.11070 -0.00009 -0.00045 -0.00006 -0.00051 2.11019 A22 2.10326 -0.00003 0.00006 -0.00000 0.00006 2.10332 A23 2.08631 -0.00000 -0.00010 -0.00000 -0.00010 2.08621 A24 2.09362 0.00003 0.00003 0.00001 0.00004 2.09366 A25 2.09821 -0.00001 -0.00004 -0.00003 -0.00007 2.09813 A26 2.10350 0.00001 0.00005 0.00002 0.00007 2.10357 A27 2.08148 0.00000 -0.00001 0.00001 0.00000 2.08148 A28 2.08617 -0.00046 0.00009 -0.00000 0.00009 2.08626 A29 1.91731 -0.00007 -0.00056 0.00027 -0.00029 1.91702 A30 2.15948 -0.00005 0.00055 -0.00032 0.00022 2.15970 A31 2.20639 0.00012 0.00001 0.00005 0.00006 2.20645 A32 1.97726 -0.00008 -0.00037 0.00020 -0.00018 1.97709 A33 1.87541 -0.00000 -0.00012 -0.00161 -0.00173 1.87368 A34 1.87234 0.00004 0.00028 0.00137 0.00164 1.87398 A35 1.94712 0.00001 -0.00011 -0.00098 -0.00110 1.94602 A36 1.94528 0.00005 0.00035 0.00100 0.00135 1.94663 A37 1.83903 -0.00001 0.00000 0.00002 0.00002 1.83905 A38 1.92259 0.00000 -0.00020 0.00020 -0.00001 1.92259 A39 1.94074 0.00005 0.00022 0.00007 0.00030 1.94104 A40 1.93995 0.00003 0.00023 -0.00011 0.00012 1.94007 A41 1.89163 -0.00004 -0.00024 -0.00035 -0.00059 1.89105 A42 1.89097 -0.00002 -0.00008 0.00020 0.00012 1.89109 A43 1.87621 -0.00002 0.00006 -0.00002 0.00004 1.87625 D1 -3.13304 -0.00001 -0.00052 0.00055 0.00004 -3.13301 D2 0.00619 0.00007 0.00067 0.00170 0.00237 0.00855 D3 -1.03097 -0.00006 -0.00083 0.00072 -0.00011 -1.03108 D4 2.10827 0.00002 0.00036 0.00186 0.00222 2.11048 D5 1.05122 -0.00006 -0.00085 0.00070 -0.00015 1.05107 D6 -2.09274 0.00002 0.00034 0.00184 0.00218 -2.09055 D7 3.12881 0.00001 -0.00084 0.00046 -0.00038 3.12843 D8 -0.01203 0.00001 -0.00087 0.00059 -0.00028 -0.01231 D9 -0.01042 -0.00007 -0.00203 -0.00068 -0.00271 -0.01313 D10 3.13192 -0.00007 -0.00205 -0.00055 -0.00261 3.12931 D11 3.13915 0.00000 0.00002 0.00001 0.00002 3.13917 D12 0.00269 0.00001 0.00010 0.00002 0.00013 0.00281 D13 -0.00317 0.00000 0.00004 -0.00011 -0.00007 -0.00324 D14 -3.13963 0.00001 0.00013 -0.00010 0.00003 -3.13960 D15 -3.13747 -0.00001 -0.00031 -0.00024 -0.00055 -3.13801 D16 0.00176 -0.00001 -0.00028 -0.00027 -0.00055 0.00122 D17 0.00488 -0.00001 -0.00034 -0.00011 -0.00045 0.00444 D18 -3.13907 -0.00001 -0.00031 -0.00014 -0.00045 -3.13952 D19 -0.00239 0.00001 0.00033 0.00033 0.00066 -0.00173 D20 -3.07554 0.00001 0.00034 -0.00047 -0.00013 -3.07567 D21 3.13400 0.00001 0.00025 0.00031 0.00056 3.13456 D22 0.06085 0.00001 0.00025 -0.00048 -0.00023 0.06062 D23 0.00618 -0.00002 -0.00041 -0.00031 -0.00072 0.00547 D24 3.14144 -0.00003 -0.00092 -0.00036 -0.00128 3.14016 D25 3.07644 0.00002 -0.00039 0.00053 0.00014 3.07658 D26 -0.07149 -0.00000 -0.00090 0.00048 -0.00042 -0.07191 D27 -2.14485 -0.00005 -0.00293 -0.00030 -0.00322 -2.14808 D28 1.06529 -0.00007 -0.00293 -0.00109 -0.00402 1.06127 D29 -0.00442 0.00001 0.00011 0.00008 0.00019 -0.00423 D30 3.13691 0.00001 0.00038 0.00014 0.00052 3.13743 D31 -3.13962 0.00002 0.00062 0.00013 0.00075 -3.13887 D32 0.00171 0.00003 0.00089 0.00020 0.00108 0.00279 D33 -0.00108 0.00001 0.00026 0.00012 0.00039 -0.00069 D34 -3.14033 0.00001 0.00023 0.00016 0.00039 -3.13994 D35 3.14078 0.00000 -0.00001 0.00006 0.00006 3.14084 D36 0.00152 -0.00000 -0.00004 0.00010 0.00006 0.00158 D37 3.12893 0.00005 0.00124 -0.00456 -0.00332 3.12561 D38 -0.01053 0.00001 0.00151 -0.00250 -0.00099 -0.01152 D39 -3.12216 -0.00002 -0.00170 -0.01915 -0.02085 3.14017 D40 -0.96332 -0.00006 -0.00218 -0.02144 -0.02362 -0.98694 D41 1.00673 -0.00005 -0.00211 -0.02153 -0.02364 0.98310 D42 0.01722 0.00001 -0.00198 -0.02128 -0.02326 -0.00604 D43 2.17607 -0.00003 -0.00247 -0.02357 -0.02604 2.15003 D44 -2.13706 -0.00002 -0.00239 -0.02366 -0.02605 -2.16311 D45 -3.14040 -0.00002 -0.00025 -0.00416 -0.00441 3.13837 D46 -1.04293 -0.00004 -0.00054 -0.00442 -0.00496 -1.04789 D47 1.04666 -0.00002 -0.00016 -0.00447 -0.00464 1.04203 D48 1.02375 0.00003 0.00027 -0.00147 -0.00120 1.02255 D49 3.12122 0.00001 -0.00003 -0.00172 -0.00175 3.11947 D50 -1.07237 0.00004 0.00035 -0.00178 -0.00143 -1.07380 D51 -1.02673 0.00000 0.00011 -0.00150 -0.00139 -1.02813 D52 1.07073 -0.00002 -0.00019 -0.00176 -0.00194 1.06879 D53 -3.12286 0.00001 0.00019 -0.00181 -0.00162 -3.12448 Item Value Threshold Converged? Maximum Force 0.000463 0.000450 NO RMS Force 0.000101 0.000300 YES Maximum Displacement 0.071100 0.001800 NO RMS Displacement 0.014262 0.001200 NO Predicted change in Energy=-2.668464D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058216 0.390919 0.074506 2 6 0 0.047260 0.220220 1.579888 3 6 0 1.342038 -0.045561 2.289346 4 6 0 1.312700 -0.184052 3.680480 5 6 0 2.482508 -0.432243 4.371261 6 6 0 3.700225 -0.550809 3.709414 7 6 0 3.730916 -0.408930 2.328391 8 6 0 2.561812 -0.157377 1.618228 9 1 0 2.608838 -0.051938 0.542584 10 1 0 4.674415 -0.495544 1.803687 11 1 0 4.605531 -0.743958 4.268064 12 8 0 2.379525 -0.641196 5.747745 13 6 0 3.090313 0.157379 6.608269 14 6 0 2.801218 -0.242324 8.034983 15 6 0 3.555013 0.596750 9.060165 16 1 0 3.306906 0.267946 10.070841 17 1 0 4.633744 0.508887 8.925641 18 1 0 3.298204 1.652746 8.969901 19 1 0 1.718782 -0.175193 8.179760 20 1 0 3.041385 -1.305686 8.131472 21 8 0 3.821138 1.037757 6.249778 22 1 0 0.369690 -0.099988 4.203932 23 8 0 -0.993183 0.297272 2.203153 24 1 0 -0.958019 0.583327 -0.262207 25 1 0 0.703067 1.222669 -0.220223 26 1 0 0.439003 -0.508587 -0.416290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515068 0.000000 3 C 2.596966 1.500140 0.000000 4 C 3.861007 2.485410 1.398318 0.000000 5 C 5.001689 3.761370 2.405112 1.381024 0.000000 6 C 5.231027 4.298083 2.798734 2.415704 1.391020 7 C 4.382748 3.811221 2.416671 2.779655 2.394240 8 C 2.991939 2.543033 1.396692 2.411198 2.767857 9 H 2.630759 2.777004 2.157777 3.397620 3.849592 10 H 5.008510 4.687533 3.397511 3.862707 3.376522 11 H 6.289034 5.379011 3.879880 3.391384 2.148266 12 O 6.216058 4.853095 3.659464 2.370797 1.396057 13 C 7.206817 5.877817 4.663769 3.442155 2.391921 14 C 8.443592 7.033242 5.931295 4.602258 3.682459 15 C 9.644274 8.270469 7.152189 5.880359 4.918832 16 H 10.511700 9.095266 8.031853 6.709536 5.801303 17 H 9.964535 8.664828 7.428536 6.246696 5.124053 18 H 9.550800 8.199577 7.165238 5.940877 5.114687 19 H 8.292955 6.819725 5.903873 4.517577 3.892816 20 H 8.757423 7.363181 6.213383 4.904869 3.900568 21 O 7.260301 6.059571 4.796304 3.792937 2.735261 22 H 4.170152 2.663100 2.148037 1.081821 2.145319 23 O 2.375994 1.215285 2.361826 2.780515 4.160926 24 H 1.087717 2.129729 3.492304 4.614089 5.859832 25 H 1.092935 2.162264 2.883510 4.191182 5.194889 26 H 1.093156 2.160867 2.889694 4.201451 5.205995 6 7 8 9 10 6 C 0.000000 7 C 1.388631 0.000000 8 C 2.413262 1.390833 0.000000 9 H 3.386563 2.139067 1.081822 0.000000 10 H 2.141003 1.083054 2.147520 2.460442 0.000000 11 H 1.081192 2.153956 3.397425 4.283091 2.477823 12 O 2.430476 3.684045 4.161756 5.243425 4.565449 13 C 3.045798 4.364451 5.027812 6.088363 5.100950 14 C 4.428762 5.784228 6.421782 7.497286 6.511685 15 C 5.474351 6.808753 7.545699 8.594488 7.423115 16 H 6.425949 7.783539 8.496042 9.559148 8.414204 17 H 5.404021 6.721696 7.624637 8.642361 7.192549 18 H 5.717517 6.967596 7.606964 8.625592 7.606821 19 H 4.904203 6.192078 6.615491 7.689854 7.035104 20 H 4.534149 5.912307 6.631059 7.703908 6.585133 21 O 2.998602 4.180708 4.946261 5.935416 4.779834 22 H 3.397095 3.861469 3.390362 4.292035 4.944522 23 O 5.001614 4.778233 3.631367 3.981707 5.736705 24 H 6.225695 5.448108 4.058804 3.711296 6.095588 25 H 5.250736 4.280820 2.956241 2.416291 4.777036 26 H 5.259162 4.287178 2.961237 2.415813 4.781964 11 12 13 14 15 11 H 0.000000 12 O 2.674906 0.000000 13 C 2.929993 1.372387 0.000000 14 C 4.206765 2.359742 1.509587 0.000000 15 C 5.085796 3.726447 2.533927 1.524221 0.000000 16 H 6.031800 4.513950 3.471101 2.158892 1.091392 17 H 4.823219 4.062416 2.806412 2.171576 1.090631 18 H 5.436963 4.060595 2.802970 2.170796 1.090516 19 H 4.894710 2.562897 2.112175 1.094136 2.177786 20 H 4.205712 2.561593 2.112605 1.094408 2.178427 21 O 2.777944 2.269178 1.199035 2.421942 2.857198 22 H 4.284993 2.591467 3.639899 4.539773 5.849336 23 O 6.057525 4.981968 6.008290 6.978458 8.233734 24 H 7.296447 6.982706 7.985854 9.146416 10.357329 25 H 6.264309 6.473109 7.311778 8.642735 9.728873 26 H 6.273637 6.463631 7.537730 8.779235 10.036657 16 17 18 19 20 16 H 0.000000 17 H 1.769191 0.000000 18 H 1.769129 1.758988 0.000000 19 H 2.508924 3.085661 2.541703 0.000000 20 H 2.511568 2.541454 3.085650 1.740582 0.000000 21 O 3.931612 2.846098 2.837382 3.100964 3.104917 22 H 6.571396 6.391199 5.861973 4.199156 4.900738 23 O 8.966167 8.769203 8.126634 6.580107 7.347937 24 H 11.183065 10.755924 10.222080 8.888612 9.487753 25 H 10.658212 9.980307 9.559188 8.575862 9.033887 26 H 10.899899 10.290907 10.047236 8.697187 8.970618 21 22 23 24 25 21 O 0.000000 22 H 4.170425 0.000000 23 O 6.332549 2.453233 0.000000 24 H 8.090291 4.709154 2.482150 0.000000 25 H 7.184530 4.629656 3.099415 1.780372 0.000000 26 H 7.633248 4.638772 3.092255 1.779800 1.762219 26 26 H 0.000000 Stoichiometry C11H12O3 Framework group C1[X(C11H12O3)] Deg. of freedom 72 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 -4.600415 -0.370342 0.381743 2 6 0 -3.219856 -0.935132 0.116221 3 6 0 -2.066765 0.011404 -0.041483 4 6 0 -0.798191 -0.530622 -0.270004 5 6 0 0.289384 0.306522 -0.423622 6 6 0 0.150960 1.689070 -0.357780 7 6 0 -1.107727 2.228009 -0.126383 8 6 0 -2.212843 1.398498 0.031874 9 1 0 -3.184290 1.840067 0.209770 10 1 0 -1.225874 3.303091 -0.069410 11 1 0 1.014781 2.327846 -0.479251 12 8 0 1.514930 -0.287931 -0.729624 13 6 0 2.594375 -0.073285 0.090238 14 6 0 3.791412 -0.832017 -0.429646 15 6 0 5.039807 -0.646526 0.424961 16 1 0 5.870359 -1.217592 0.006387 17 1 0 5.333679 0.402722 0.471782 18 1 0 4.870765 -0.985691 1.447515 19 1 0 3.505275 -1.885855 -0.498095 20 1 0 3.959629 -0.509482 -1.461830 21 8 0 2.559477 0.616348 1.070480 22 1 0 -0.681042 -1.604442 -0.329368 23 8 0 -3.048674 -2.135369 0.032276 24 1 0 -5.302838 -1.195526 0.475568 25 1 0 -4.610593 0.222651 1.299763 26 1 0 -4.916552 0.284364 -0.434595 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6673700 0.3141680 0.2775003 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 478 symmetry adapted cartesian basis functions of A symmetry. There are 450 symmetry adapted basis functions of A symmetry. 450 basis functions, 684 primitive gaussians, 478 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 835.7252830670 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 450 RedAO= T EigKep= 1.35D-06 NBF= 450 NBsUse= 450 1.00D-06 EigRej= -1.00D+00 NBFU= 450 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385055/Gau-117765.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999998 0.001954 -0.000074 0.000224 Ang= 0.23 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. SCF Done: E(RB3LYP) = -652.287868154 A.U. after 10 cycles NFock= 10 Conv=0.74D-08 -V/T= 2.0040 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 -0.000017151 -0.000073779 0.000000290 2 6 0.000010295 0.000018055 0.000001878 3 6 -0.000016301 -0.000012533 0.000060521 4 6 0.000034206 0.000018809 -0.000126409 5 6 -0.000119266 0.000080626 0.000292091 6 6 -0.000098247 -0.000003749 0.000059324 7 6 0.000053654 -0.000005571 -0.000016744 8 6 0.000023755 -0.000003181 -0.000014392 9 1 -0.000007136 -0.000000364 0.000002523 10 1 0.000000861 -0.000009698 0.000010648 11 1 0.000066423 0.000002448 0.000013147 12 8 0.000043027 -0.000131420 -0.000222698 13 6 -0.000031075 0.000188161 -0.000047565 14 6 0.000086247 -0.000140325 0.000134146 15 6 -0.000045829 -0.000016678 -0.000102680 16 1 0.000010074 -0.000002341 0.000015270 17 1 0.000029551 -0.000002873 0.000018370 18 1 -0.000006313 0.000017592 0.000008241 19 1 -0.000026024 0.000043382 -0.000029025 20 1 -0.000019330 -0.000003523 -0.000009650 21 8 0.000030104 -0.000011329 -0.000065898 22 1 -0.000000741 -0.000006576 0.000019712 23 8 -0.000010297 -0.000001148 -0.000004269 24 1 -0.000000496 0.000002758 -0.000001568 25 1 0.000012208 0.000023137 0.000023140 26 1 -0.000002197 0.000030118 -0.000018403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292091 RMS 0.000065583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000318720 RMS 0.000052365 Search for a local minimum. Step number 14 out of a maximum of 132 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 5 6 8 7 9 10 11 12 13 14 DE= -4.52D-06 DEPred=-2.67D-06 R= 1.69D+00 TightC=F SS= 1.41D+00 RLast= 6.01D-02 DXNew= 6.0000D-01 1.8043D-01 Trust test= 1.69D+00 RLast= 6.01D-02 DXMaxT set to 3.57D-01 ITU= 1 1 1 1 1 1 -1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00055 0.00186 0.00412 0.00568 0.00742 Eigenvalues --- 0.01713 0.01793 0.02112 0.02152 0.02175 Eigenvalues --- 0.02188 0.02212 0.02219 0.02244 0.02269 Eigenvalues --- 0.03293 0.03689 0.04259 0.05333 0.05554 Eigenvalues --- 0.05615 0.07203 0.07366 0.09731 0.13152 Eigenvalues --- 0.15529 0.15994 0.15997 0.16000 0.16001 Eigenvalues --- 0.16004 0.16009 0.16014 0.16142 0.16470 Eigenvalues --- 0.21955 0.22137 0.23438 0.23529 0.24769 Eigenvalues --- 0.24902 0.24999 0.25006 0.25020 0.28272 Eigenvalues --- 0.29482 0.30828 0.31493 0.32327 0.33212 Eigenvalues --- 0.33641 0.33922 0.34164 0.34185 0.34464 Eigenvalues --- 0.34779 0.34958 0.35060 0.35598 0.35773 Eigenvalues --- 0.35787 0.36646 0.42422 0.42818 0.46130 Eigenvalues --- 0.46758 0.47093 0.47675 0.48960 0.56967 Eigenvalues --- 0.97526 1.00382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 RFO step: Lambda=-3.42640383D-06. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 0.91324 -1.58017 3.00000 -1.33307 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00874815 RMS(Int)= 0.00003492 Iteration 2 RMS(Cart)= 0.00006125 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86306 -0.00000 -0.00001 -0.00002 -0.00003 2.86303 R2 2.05549 0.00000 -0.00000 0.00001 0.00000 2.05549 R3 2.06535 0.00002 0.00007 0.00001 0.00008 2.06543 R4 2.06577 -0.00002 -0.00008 0.00002 -0.00007 2.06570 R5 2.83485 0.00001 -0.00001 0.00000 -0.00001 2.83485 R6 2.29656 0.00001 0.00000 0.00001 0.00001 2.29657 R7 2.64244 -0.00004 0.00002 -0.00011 -0.00008 2.64236 R8 2.63937 0.00004 -0.00002 0.00013 0.00011 2.63948 R9 2.60976 -0.00000 -0.00012 0.00004 -0.00008 2.60968 R10 2.04435 0.00001 0.00001 0.00003 0.00004 2.04439 R11 2.62865 -0.00003 0.00003 -0.00015 -0.00012 2.62853 R12 2.63816 -0.00029 -0.00011 -0.00059 -0.00070 2.63746 R13 2.62413 -0.00001 -0.00007 0.00007 -0.00000 2.62413 R14 2.04316 0.00006 0.00005 0.00017 0.00022 2.04337 R15 2.62829 0.00001 0.00005 -0.00003 0.00002 2.62831 R16 2.04668 -0.00000 -0.00001 -0.00000 -0.00001 2.04666 R17 2.04435 -0.00000 -0.00000 -0.00000 -0.00001 2.04434 R18 2.59344 0.00001 0.00013 -0.00007 0.00006 2.59350 R19 2.85271 0.00006 -0.00026 0.00068 0.00042 2.85313 R20 2.26585 0.00003 -0.00016 0.00008 -0.00008 2.26577 R21 2.88036 -0.00005 -0.00010 -0.00017 -0.00027 2.88009 R22 2.06762 0.00002 -0.00030 0.00070 0.00039 2.06801 R23 2.06813 -0.00000 0.00005 -0.00038 -0.00033 2.06780 R24 2.06243 0.00001 -0.00005 0.00013 0.00008 2.06251 R25 2.06099 0.00003 -0.00017 0.00037 0.00021 2.06120 R26 2.06078 0.00002 -0.00006 0.00002 -0.00004 2.06074 A1 1.89732 0.00000 -0.00000 0.00004 0.00004 1.89736 A2 1.93687 -0.00006 -0.00024 -0.00019 -0.00043 1.93644 A3 1.93469 0.00006 0.00024 0.00018 0.00042 1.93511 A4 1.91043 0.00001 0.00001 -0.00006 -0.00005 1.91038 A5 1.90924 -0.00001 -0.00000 0.00005 0.00005 1.90929 A6 1.87508 -0.00000 -0.00000 -0.00002 -0.00002 1.87506 A7 2.07559 -0.00000 -0.00001 -0.00002 -0.00002 2.07557 A8 2.10438 -0.00001 -0.00002 -0.00001 -0.00002 2.10436 A9 2.10322 0.00001 0.00002 0.00002 0.00004 2.10326 A10 2.06002 -0.00000 -0.00003 0.00003 -0.00000 2.06001 A11 2.14208 -0.00001 -0.00002 -0.00003 -0.00005 2.14203 A12 2.08109 0.00001 0.00005 0.00000 0.00006 2.08114 A13 2.09169 -0.00001 -0.00007 0.00004 -0.00003 2.09166 A14 2.08515 0.00002 0.00001 0.00018 0.00019 2.08533 A15 2.10634 -0.00001 0.00006 -0.00022 -0.00016 2.10618 A16 2.11630 0.00000 0.00001 -0.00010 -0.00008 2.11622 A17 2.04609 0.00021 0.00033 0.00118 0.00150 2.04759 A18 2.11876 -0.00021 -0.00036 -0.00114 -0.00150 2.11726 A19 2.07582 0.00003 0.00010 0.00018 0.00028 2.07610 A20 2.09715 0.00001 -0.00011 0.00034 0.00023 2.09738 A21 2.11019 -0.00004 0.00001 -0.00052 -0.00051 2.10968 A22 2.10332 -0.00003 -0.00012 -0.00014 -0.00026 2.10306 A23 2.08621 0.00000 0.00007 0.00001 0.00008 2.08629 A24 2.09366 0.00003 0.00005 0.00013 0.00018 2.09384 A25 2.09813 -0.00000 0.00002 0.00001 0.00003 2.09817 A26 2.10357 -0.00001 -0.00004 -0.00002 -0.00006 2.10350 A27 2.08148 0.00001 0.00002 0.00001 0.00003 2.08151 A28 2.08626 -0.00032 -0.00064 -0.00105 -0.00169 2.08457 A29 1.91702 -0.00002 0.00016 -0.00030 -0.00014 1.91688 A30 2.15970 -0.00006 -0.00026 0.00011 -0.00015 2.15955 A31 2.20645 0.00007 0.00010 0.00020 0.00030 2.20675 A32 1.97709 -0.00004 -0.00004 -0.00019 -0.00024 1.97684 A33 1.87368 -0.00002 0.00077 -0.00265 -0.00188 1.87179 A34 1.87398 0.00002 -0.00096 0.00237 0.00142 1.87540 A35 1.94602 0.00002 0.00061 -0.00150 -0.00089 1.94513 A36 1.94663 0.00002 -0.00054 0.00195 0.00141 1.94804 A37 1.83905 0.00000 0.00017 0.00002 0.00018 1.83924 A38 1.92259 0.00001 0.00006 0.00002 0.00008 1.92267 A39 1.94104 0.00002 -0.00008 0.00040 0.00032 1.94135 A40 1.94007 0.00001 -0.00002 0.00008 0.00006 1.94013 A41 1.89105 -0.00002 0.00018 -0.00077 -0.00059 1.89046 A42 1.89109 -0.00001 -0.00015 0.00023 0.00007 1.89116 A43 1.87625 -0.00001 0.00001 0.00002 0.00003 1.87628 D1 -3.13301 0.00001 -0.00010 0.00116 0.00106 -3.13194 D2 0.00855 0.00001 -0.00169 0.00151 -0.00019 0.00837 D3 -1.03108 -0.00001 -0.00024 0.00099 0.00075 -1.03032 D4 2.11048 -0.00001 -0.00184 0.00135 -0.00049 2.10999 D5 1.05107 -0.00001 -0.00024 0.00096 0.00072 1.05179 D6 -2.09055 -0.00002 -0.00184 0.00131 -0.00053 -2.09108 D7 3.12843 -0.00002 -0.00160 -0.00257 -0.00417 3.12426 D8 -0.01231 -0.00002 -0.00152 -0.00253 -0.00405 -0.01637 D9 -0.01313 -0.00001 0.00000 -0.00292 -0.00292 -0.01605 D10 3.12931 -0.00001 0.00008 -0.00288 -0.00281 3.12650 D11 3.13917 0.00000 0.00004 0.00012 0.00016 3.13933 D12 0.00281 0.00001 0.00005 0.00034 0.00039 0.00320 D13 -0.00324 0.00000 -0.00003 0.00007 0.00005 -0.00319 D14 -3.13960 0.00000 -0.00002 0.00030 0.00028 -3.13932 D15 -3.13801 0.00000 0.00021 -0.00014 0.00007 -3.13794 D16 0.00122 -0.00000 0.00006 -0.00038 -0.00032 0.00090 D17 0.00444 0.00000 0.00029 -0.00009 0.00019 0.00463 D18 -3.13952 -0.00000 0.00013 -0.00033 -0.00020 -3.13972 D19 -0.00173 -0.00000 -0.00025 0.00007 -0.00019 -0.00192 D20 -3.07567 0.00001 0.00013 0.00108 0.00121 -3.07447 D21 3.13456 -0.00001 -0.00026 -0.00016 -0.00043 3.13414 D22 0.06062 0.00001 0.00012 0.00085 0.00097 0.06159 D23 0.00547 0.00000 0.00028 -0.00018 0.00009 0.00556 D24 3.14016 -0.00000 0.00040 -0.00069 -0.00029 3.13987 D25 3.07658 0.00000 -0.00010 -0.00115 -0.00124 3.07534 D26 -0.07191 -0.00000 0.00003 -0.00165 -0.00162 -0.07353 D27 -2.14808 -0.00003 0.00154 0.00675 0.00829 -2.13979 D28 1.06127 -0.00003 0.00191 0.00772 0.00963 1.07089 D29 -0.00423 0.00000 -0.00001 0.00016 0.00015 -0.00408 D30 3.13743 0.00000 -0.00009 0.00035 0.00026 3.13769 D31 -3.13887 0.00001 -0.00014 0.00067 0.00053 -3.13834 D32 0.00279 0.00001 -0.00021 0.00086 0.00065 0.00344 D33 -0.00069 -0.00000 -0.00027 -0.00002 -0.00029 -0.00098 D34 -3.13994 -0.00000 -0.00012 0.00021 0.00010 -3.13985 D35 3.14084 -0.00000 -0.00019 -0.00022 -0.00041 3.14043 D36 0.00158 -0.00000 -0.00004 0.00002 -0.00002 0.00156 D37 3.12561 0.00006 0.00318 -0.00259 0.00059 3.12620 D38 -0.01152 -0.00000 0.00172 -0.00282 -0.00110 -0.01262 D39 3.14017 -0.00003 0.01135 -0.03221 -0.02086 3.11931 D40 -0.98694 -0.00005 0.01265 -0.03617 -0.02351 -1.01046 D41 0.98310 -0.00005 0.01276 -0.03628 -0.02353 0.95957 D42 -0.00604 0.00003 0.01286 -0.03198 -0.01912 -0.02516 D43 2.15003 0.00001 0.01417 -0.03593 -0.02177 2.12826 D44 -2.16311 0.00001 0.01427 -0.03605 -0.02178 -2.18489 D45 3.13837 -0.00001 0.00258 -0.00640 -0.00383 3.13455 D46 -1.04789 -0.00002 0.00279 -0.00709 -0.00430 -1.05219 D47 1.04203 -0.00001 0.00274 -0.00675 -0.00401 1.03802 D48 1.02255 0.00002 0.00115 -0.00168 -0.00053 1.02201 D49 3.11947 0.00002 0.00136 -0.00237 -0.00101 3.11846 D50 -1.07380 0.00003 0.00131 -0.00203 -0.00072 -1.07452 D51 -1.02813 -0.00000 0.00089 -0.00199 -0.00110 -1.02923 D52 1.06879 -0.00001 0.00111 -0.00268 -0.00157 1.06722 D53 -3.12448 -0.00000 0.00106 -0.00234 -0.00128 -3.12576 Item Value Threshold Converged? Maximum Force 0.000319 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.037549 0.001800 NO RMS Displacement 0.008744 0.001200 NO Predicted change in Energy=-1.646539D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060253 0.390789 0.073749 2 6 0 0.047316 0.214881 1.578499 3 6 0 1.341877 -0.048330 2.289302 4 6 0 1.311395 -0.186645 3.680384 5 6 0 2.480985 -0.432311 4.372354 6 6 0 3.699463 -0.548678 3.711648 7 6 0 3.731492 -0.407114 2.330624 8 6 0 2.562573 -0.157800 1.619352 9 1 0 2.610331 -0.052609 0.543719 10 1 0 4.675681 -0.492309 1.806945 11 1 0 4.604923 -0.739624 4.271029 12 8 0 2.378992 -0.642925 5.748280 13 6 0 3.080929 0.164288 6.608063 14 6 0 2.796888 -0.238112 8.035271 15 6 0 3.563647 0.591246 9.058534 16 1 0 3.316035 0.263739 10.069799 17 1 0 4.640995 0.491783 8.920181 18 1 0 3.318074 1.650092 8.970682 19 1 0 1.715776 -0.159341 8.185540 20 1 0 3.025797 -1.304157 8.127429 21 8 0 3.802658 1.051665 6.248545 22 1 0 0.367721 -0.104679 4.203018 23 8 0 -0.994350 0.287058 2.200314 24 1 0 -0.955957 0.581502 -0.264009 25 1 0 0.703122 1.225664 -0.216595 26 1 0 0.444629 -0.505588 -0.419888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515052 0.000000 3 C 2.596933 1.500136 0.000000 4 C 3.860907 2.485365 1.398274 0.000000 5 C 5.001545 3.761280 2.405019 1.380983 0.000000 6 C 5.230751 4.297851 2.798505 2.415557 1.390958 7 C 4.382709 3.811263 2.416753 2.779807 2.394382 8 C 2.991896 2.543044 1.396751 2.411251 2.767857 9 H 2.630660 2.776934 2.157789 3.397627 3.849591 10 H 5.008593 4.687650 3.397651 3.862851 3.376627 11 H 6.288801 5.378901 3.879768 3.391455 2.148445 12 O 6.216544 4.853825 3.659738 2.371529 1.395684 13 C 7.202295 5.873830 4.660602 3.438853 2.390451 14 C 8.442188 7.032443 5.930366 4.601563 3.681640 15 C 9.645741 8.273884 7.153169 5.882368 4.917327 16 H 10.513671 9.098851 8.033108 6.711635 5.800230 17 H 9.962568 8.664806 7.425932 6.245156 5.118820 18 H 9.557964 8.209876 7.171530 5.948749 5.116810 19 H 8.297262 6.824719 5.909124 4.523350 3.898774 20 H 8.748089 7.353047 6.204548 4.895325 3.893266 21 O 7.250549 6.050796 4.789681 3.786192 2.732965 22 H 4.170238 2.663246 2.148131 1.081844 2.145205 23 O 2.375968 1.215291 2.361855 2.780551 4.160914 24 H 1.087719 2.129743 3.492295 4.614019 5.859714 25 H 1.092976 2.161973 2.882809 4.189399 5.193085 26 H 1.093121 2.161129 2.890302 4.203003 5.207466 6 7 8 9 10 6 C 0.000000 7 C 1.388630 0.000000 8 C 2.413091 1.390841 0.000000 9 H 3.386453 2.139090 1.081819 0.000000 10 H 2.141044 1.083046 2.147630 2.460639 0.000000 11 H 1.081307 2.153744 3.397220 4.282899 2.477475 12 O 2.429074 3.683102 4.161382 5.243038 4.564164 13 C 3.046330 4.364197 5.025900 6.086442 5.101479 14 C 4.427733 5.783169 6.420699 7.496170 6.510494 15 C 5.468735 6.803651 7.543517 8.592173 7.415946 16 H 6.421302 7.779298 8.494436 9.557420 8.408032 17 H 5.394243 6.712486 7.618655 8.636265 7.181070 18 H 5.712923 6.963719 7.607977 8.626343 7.599481 19 H 4.909410 6.197140 6.620565 7.694741 7.039771 20 H 4.530309 5.908099 6.624483 7.697508 6.582532 21 O 3.001266 4.181292 4.942676 5.931787 4.782660 22 H 3.396923 3.861643 3.390505 4.292141 4.944688 23 O 5.001446 4.778330 3.631406 3.981633 5.736846 24 H 6.225439 5.448088 4.058776 3.711190 6.095676 25 H 5.249518 4.280808 2.956726 2.418575 4.777799 26 H 5.259790 4.287014 2.960598 2.413295 4.781293 11 12 13 14 15 11 H 0.000000 12 O 2.673274 0.000000 13 C 2.932804 1.372419 0.000000 14 C 4.205951 2.359839 1.509811 0.000000 15 C 5.076975 3.726173 2.533795 1.524080 0.000000 16 H 6.024425 4.513935 3.471135 2.158859 1.091434 17 H 4.809603 4.057730 2.808371 2.171760 1.090740 18 H 5.427104 4.064933 2.801039 2.170702 1.090495 19 H 4.899724 2.571758 2.111116 1.094344 2.177183 20 H 4.205253 2.552632 2.113728 1.094232 2.179173 21 O 2.786201 2.269080 1.198993 2.422290 2.857473 22 H 4.285051 2.592828 3.635668 4.539254 5.854425 23 O 6.057540 4.983208 6.004267 6.978253 8.240331 24 H 7.296254 6.983461 7.980970 9.145145 10.360344 25 H 6.263000 6.471468 7.304549 8.638275 9.726927 26 H 6.274354 6.465827 7.535974 8.780341 10.038516 16 17 18 19 20 16 H 0.000000 17 H 1.768939 0.000000 18 H 1.769191 1.759077 0.000000 19 H 2.508038 3.085541 2.541231 0.000000 20 H 2.513034 2.542188 3.086113 1.740729 0.000000 21 O 3.931871 2.855507 2.828952 3.094117 3.111851 22 H 6.576276 6.392830 5.874898 4.204845 4.889286 23 O 8.972667 8.772436 8.142036 6.585361 7.336500 24 H 11.186531 10.755616 10.231752 8.892800 9.477674 25 H 10.656571 9.976277 9.561599 8.575522 9.023167 26 H 10.902768 10.287912 10.054176 8.705693 8.964193 21 22 23 24 25 21 O 0.000000 22 H 4.161743 0.000000 23 O 6.323296 2.453470 0.000000 24 H 8.079531 4.709278 2.482148 0.000000 25 H 7.171850 4.627665 3.099007 1.780375 0.000000 26 H 7.626886 4.640894 3.092637 1.779804 1.762208 26 26 H 0.000000 Stoichiometry C11H12O3 Framework group C1[X(C11H12O3)] Deg. of freedom 72 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 -4.599205 -0.367710 0.385653 2 6 0 -3.220010 -0.933408 0.115118 3 6 0 -2.066202 0.012202 -0.042856 4 6 0 -0.798043 -0.530851 -0.270971 5 6 0 0.290151 0.305415 -0.424624 6 6 0 0.152596 1.688017 -0.359418 7 6 0 -1.105648 2.228210 -0.128539 8 6 0 -2.211318 1.399482 0.030023 9 1 0 -3.182539 1.841739 0.207424 10 1 0 -1.222954 3.303417 -0.072340 11 1 0 1.016852 2.326451 -0.480613 12 8 0 1.515591 -0.287864 -0.731626 13 6 0 2.591457 -0.079990 0.094713 14 6 0 3.790853 -0.834562 -0.426438 15 6 0 5.042831 -0.632926 0.418970 16 1 0 5.874103 -1.204485 0.002394 17 1 0 5.332091 0.418242 0.451977 18 1 0 4.881179 -0.961017 1.446299 19 1 0 3.510828 -1.891057 -0.481139 20 1 0 3.949907 -0.522427 -1.463076 21 8 0 2.552511 0.602863 1.079486 22 1 0 -0.681545 -1.604770 -0.330245 23 8 0 -3.050282 -2.133683 0.028719 24 1 0 -5.302219 -1.192329 0.480042 25 1 0 -4.605737 0.223317 1.305023 26 1 0 -4.917288 0.289112 -0.428178 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6690447 0.3142029 0.2776708 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 478 symmetry adapted cartesian basis functions of A symmetry. There are 450 symmetry adapted basis functions of A symmetry. 450 basis functions, 684 primitive gaussians, 478 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 835.8053207586 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 450 RedAO= T EigKep= 1.35D-06 NBF= 450 NBsUse= 450 1.00D-06 EigRej= -1.00D+00 NBFU= 450 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385055/Gau-117765.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000032 0.000038 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. SCF Done: E(RB3LYP) = -652.287869126 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0040 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 -0.000007412 -0.000045491 -0.000009005 2 6 0.000008961 0.000101534 0.000007285 3 6 0.000012188 0.000001561 -0.000002931 4 6 0.000012714 -0.000002671 -0.000008890 5 6 -0.000057016 -0.000066825 -0.000007241 6 6 0.000033347 0.000046809 -0.000048936 7 6 0.000003300 0.000012031 0.000013340 8 6 -0.000014671 -0.000022173 -0.000007304 9 1 -0.000006645 0.000004333 0.000000707 10 1 -0.000000870 0.000002878 0.000001933 11 1 -0.000011717 -0.000022608 0.000035312 12 8 -0.000082854 0.000054108 -0.000034684 13 6 0.000251864 -0.000198948 0.000139573 14 6 -0.000079665 0.000073716 -0.000034314 15 6 0.000005182 -0.000001687 0.000028297 16 1 -0.000000364 0.000004588 -0.000003002 17 1 -0.000007841 -0.000001650 -0.000011561 18 1 -0.000003043 -0.000000333 -0.000001226 19 1 -0.000000996 -0.000001409 0.000018152 20 1 0.000016426 0.000014685 -0.000020259 21 8 -0.000062727 0.000082041 -0.000045215 22 1 -0.000005327 -0.000005140 -0.000007997 23 8 -0.000001491 -0.000033400 -0.000002629 24 1 -0.000001245 -0.000009615 -0.000000298 25 1 0.000001667 0.000003962 0.000017838 26 1 -0.000001767 0.000009705 -0.000016942 ------------------------------------------------------------------- Cartesian Forces: Max 0.000251864 RMS 0.000049756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000087781 RMS 0.000023051 Search for a local minimum. Step number 15 out of a maximum of 132 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 5 6 8 7 9 10 11 12 13 14 15 DE= -9.71D-07 DEPred=-1.65D-06 R= 5.90D-01 TightC=F SS= 1.41D+00 RLast= 5.62D-02 DXNew= 6.0000D-01 1.6849D-01 Trust test= 5.90D-01 RLast= 5.62D-02 DXMaxT set to 3.57D-01 ITU= 1 1 1 1 1 1 1 -1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00041 0.00237 0.00411 0.00562 0.00693 Eigenvalues --- 0.01716 0.01786 0.02121 0.02174 0.02180 Eigenvalues --- 0.02187 0.02217 0.02221 0.02273 0.02345 Eigenvalues --- 0.03484 0.03722 0.04583 0.05325 0.05560 Eigenvalues --- 0.05614 0.07203 0.07346 0.09714 0.13228 Eigenvalues --- 0.15445 0.15995 0.15997 0.16000 0.16000 Eigenvalues --- 0.16005 0.16009 0.16016 0.16138 0.16494 Eigenvalues --- 0.21833 0.22141 0.23186 0.23492 0.24592 Eigenvalues --- 0.24900 0.25000 0.25007 0.25017 0.28872 Eigenvalues --- 0.29481 0.30262 0.30846 0.32299 0.33365 Eigenvalues --- 0.33622 0.33913 0.34162 0.34183 0.34624 Eigenvalues --- 0.34769 0.35056 0.35504 0.35622 0.35772 Eigenvalues --- 0.35845 0.36448 0.42444 0.42827 0.45944 Eigenvalues --- 0.46732 0.46896 0.47210 0.47746 0.55374 Eigenvalues --- 0.97529 1.03660 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 RFO step: Lambda=-1.31611845D-06. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 7 DidBck=T Rises=F RFO-DIIS coefs: 0.57976 0.87291 -0.73826 0.28559 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00263309 RMS(Int)= 0.00000533 Iteration 2 RMS(Cart)= 0.00000824 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86303 0.00000 -0.00001 0.00002 0.00001 2.86305 R2 2.05549 -0.00000 0.00000 -0.00000 0.00000 2.05549 R3 2.06543 -0.00000 -0.00004 0.00002 -0.00001 2.06541 R4 2.06570 -0.00000 0.00005 -0.00004 0.00001 2.06571 R5 2.83485 0.00001 -0.00000 0.00003 0.00002 2.83487 R6 2.29657 -0.00000 -0.00000 0.00000 -0.00000 2.29657 R7 2.64236 0.00001 -0.00008 0.00005 -0.00003 2.64233 R8 2.63948 -0.00001 0.00003 -0.00004 -0.00000 2.63948 R9 2.60968 0.00001 0.00014 -0.00007 0.00007 2.60975 R10 2.04439 0.00000 0.00000 0.00000 0.00000 2.04439 R11 2.62853 0.00001 0.00002 0.00006 0.00008 2.62861 R12 2.63746 0.00003 -0.00007 0.00009 0.00002 2.63748 R13 2.62413 -0.00001 0.00009 -0.00007 0.00002 2.62415 R14 2.04337 0.00001 -0.00002 -0.00002 -0.00003 2.04334 R15 2.62831 0.00001 -0.00005 0.00004 -0.00001 2.62830 R16 2.04666 -0.00000 0.00001 -0.00001 -0.00000 2.04666 R17 2.04434 -0.00000 0.00001 -0.00001 -0.00000 2.04434 R18 2.59350 0.00009 -0.00004 0.00014 0.00010 2.59360 R19 2.85313 -0.00003 0.00030 -0.00037 -0.00007 2.85306 R20 2.26577 0.00004 0.00025 -0.00012 0.00013 2.26590 R21 2.88009 0.00001 0.00008 -0.00003 0.00004 2.88014 R22 2.06801 0.00000 0.00006 -0.00009 -0.00004 2.06797 R23 2.06780 -0.00001 0.00020 -0.00012 0.00008 2.06788 R24 2.06251 -0.00000 0.00007 -0.00007 -0.00000 2.06251 R25 2.06120 -0.00001 0.00009 -0.00010 -0.00001 2.06119 R26 2.06074 0.00000 0.00016 -0.00011 0.00005 2.06079 A1 1.89736 -0.00000 -0.00001 0.00001 -0.00000 1.89735 A2 1.93644 -0.00003 -0.00003 -0.00007 -0.00010 1.93634 A3 1.93511 0.00003 0.00003 0.00008 0.00011 1.93522 A4 1.91038 0.00001 -0.00003 0.00005 0.00002 1.91040 A5 1.90929 -0.00001 0.00005 -0.00008 -0.00002 1.90926 A6 1.87506 -0.00000 -0.00001 0.00001 -0.00000 1.87506 A7 2.07557 0.00001 -0.00002 0.00004 0.00002 2.07558 A8 2.10436 -0.00000 0.00002 -0.00003 -0.00001 2.10435 A9 2.10326 -0.00001 -0.00000 -0.00000 -0.00001 2.10325 A10 2.06001 -0.00000 0.00001 -0.00002 -0.00001 2.06000 A11 2.14203 -0.00000 0.00000 0.00000 0.00000 2.14203 A12 2.08114 0.00001 -0.00001 0.00002 0.00001 2.08115 A13 2.09166 0.00000 0.00011 -0.00005 0.00006 2.09172 A14 2.08533 -0.00001 0.00003 -0.00007 -0.00005 2.08529 A15 2.10618 0.00001 -0.00014 0.00013 -0.00001 2.10617 A16 2.11622 -0.00001 -0.00011 0.00004 -0.00007 2.11615 A17 2.04759 0.00006 -0.00026 -0.00010 -0.00035 2.04724 A18 2.11726 -0.00004 0.00043 0.00005 0.00048 2.11774 A19 2.07610 0.00001 -0.00003 0.00000 -0.00003 2.07607 A20 2.09738 -0.00004 0.00013 -0.00022 -0.00009 2.09729 A21 2.10968 0.00003 -0.00010 0.00022 0.00012 2.10980 A22 2.10306 -0.00000 0.00011 -0.00003 0.00008 2.10314 A23 2.08629 0.00000 -0.00009 0.00001 -0.00008 2.08621 A24 2.09384 0.00000 -0.00002 0.00002 -0.00000 2.09383 A25 2.09817 -0.00000 -0.00007 0.00002 -0.00005 2.09812 A26 2.10350 -0.00001 0.00005 -0.00006 -0.00001 2.10350 A27 2.08151 0.00001 0.00002 0.00004 0.00005 2.08156 A28 2.08457 -0.00005 0.00064 -0.00009 0.00056 2.08513 A29 1.91688 0.00005 -0.00005 0.00009 0.00004 1.91692 A30 2.15955 -0.00007 0.00009 -0.00010 -0.00001 2.15955 A31 2.20675 0.00002 -0.00004 0.00000 -0.00004 2.20671 A32 1.97684 0.00001 -0.00003 0.00003 0.00000 1.97685 A33 1.87179 0.00002 0.00032 -0.00000 0.00031 1.87211 A34 1.87540 -0.00002 -0.00025 -0.00006 -0.00031 1.87509 A35 1.94513 -0.00002 0.00013 0.00003 0.00016 1.94529 A36 1.94804 0.00001 -0.00017 -0.00005 -0.00022 1.94782 A37 1.83924 0.00001 0.00003 0.00005 0.00007 1.83931 A38 1.92267 0.00001 0.00000 0.00002 0.00002 1.92269 A39 1.94135 -0.00002 -0.00001 -0.00007 -0.00008 1.94127 A40 1.94013 -0.00000 0.00004 -0.00007 -0.00003 1.94010 A41 1.89046 0.00001 0.00001 0.00010 0.00011 1.89057 A42 1.89116 -0.00000 -0.00007 0.00004 -0.00002 1.89114 A43 1.87628 0.00001 0.00002 -0.00001 0.00001 1.87629 D1 -3.13194 -0.00001 -0.00083 -0.00020 -0.00103 -3.13297 D2 0.00837 0.00001 0.00061 -0.00079 -0.00019 0.00818 D3 -1.03032 -0.00002 -0.00090 -0.00017 -0.00107 -1.03139 D4 2.10999 0.00001 0.00054 -0.00076 -0.00023 2.10976 D5 1.05179 -0.00002 -0.00090 -0.00016 -0.00106 1.05073 D6 -2.09108 0.00001 0.00053 -0.00075 -0.00022 -2.09130 D7 3.12426 0.00001 0.00075 -0.00047 0.00028 3.12454 D8 -0.01637 0.00000 0.00078 -0.00068 0.00011 -0.01626 D9 -0.01605 -0.00002 -0.00068 0.00012 -0.00056 -0.01661 D10 3.12650 -0.00002 -0.00065 -0.00008 -0.00073 3.12577 D11 3.13933 -0.00000 -0.00004 -0.00001 -0.00005 3.13928 D12 0.00320 -0.00000 -0.00007 -0.00015 -0.00022 0.00298 D13 -0.00319 0.00000 -0.00008 0.00019 0.00011 -0.00308 D14 -3.13932 -0.00000 -0.00010 0.00005 -0.00006 -3.13937 D15 -3.13794 -0.00000 -0.00025 0.00030 0.00005 -3.13789 D16 0.00090 0.00000 -0.00013 0.00031 0.00018 0.00108 D17 0.00463 -0.00001 -0.00022 0.00009 -0.00012 0.00451 D18 -3.13972 -0.00000 -0.00010 0.00011 0.00001 -3.13971 D19 -0.00192 0.00000 0.00036 -0.00040 -0.00005 -0.00197 D20 -3.07447 -0.00003 -0.00060 -0.00039 -0.00099 -3.07545 D21 3.13414 0.00000 0.00039 -0.00026 0.00012 3.13426 D22 0.06159 -0.00002 -0.00057 -0.00025 -0.00082 0.06078 D23 0.00556 -0.00000 -0.00034 0.00033 -0.00001 0.00555 D24 3.13987 0.00000 -0.00045 0.00058 0.00013 3.14000 D25 3.07534 0.00003 0.00063 0.00031 0.00094 3.07628 D26 -0.07353 0.00003 0.00052 0.00055 0.00107 -0.07246 D27 -2.13979 -0.00001 -0.00679 0.00003 -0.00676 -2.14655 D28 1.07089 -0.00004 -0.00772 0.00004 -0.00768 1.06322 D29 -0.00408 0.00000 0.00004 -0.00004 -0.00000 -0.00409 D30 3.13769 0.00000 0.00017 -0.00018 -0.00001 3.13768 D31 -3.13834 -0.00000 0.00015 -0.00029 -0.00014 -3.13848 D32 0.00344 -0.00000 0.00028 -0.00042 -0.00015 0.00329 D33 -0.00098 0.00000 0.00024 -0.00017 0.00007 -0.00091 D34 -3.13985 -0.00000 0.00012 -0.00018 -0.00006 -3.13990 D35 3.14043 0.00000 0.00011 -0.00003 0.00008 3.14051 D36 0.00156 -0.00000 -0.00001 -0.00004 -0.00005 0.00151 D37 3.12620 -0.00007 -0.00018 -0.00052 -0.00069 3.12551 D38 -0.01262 0.00004 0.00123 -0.00007 0.00116 -0.01146 D39 3.11931 0.00006 0.00427 0.00018 0.00445 3.12375 D40 -1.01046 0.00006 0.00464 0.00024 0.00487 -1.00558 D41 0.95957 0.00006 0.00470 0.00026 0.00496 0.96453 D42 -0.02516 -0.00005 0.00282 -0.00028 0.00253 -0.02262 D43 2.12826 -0.00005 0.00318 -0.00022 0.00296 2.13123 D44 -2.18489 -0.00005 0.00324 -0.00020 0.00305 -2.18185 D45 3.13455 0.00001 0.00075 0.00007 0.00083 3.13538 D46 -1.05219 0.00002 0.00076 0.00016 0.00093 -1.05127 D47 1.03802 0.00001 0.00081 0.00005 0.00086 1.03888 D48 1.02201 -0.00001 0.00027 0.00003 0.00030 1.02231 D49 3.11846 -0.00000 0.00028 0.00012 0.00040 3.11886 D50 -1.07452 -0.00001 0.00033 0.00001 0.00033 -1.07418 D51 -1.02923 -0.00001 0.00027 -0.00002 0.00025 -1.02898 D52 1.06722 -0.00000 0.00028 0.00007 0.00035 1.06757 D53 -3.12576 -0.00001 0.00032 -0.00004 0.00028 -3.12547 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.015382 0.001800 NO RMS Displacement 0.002633 0.001200 NO Predicted change in Energy=-6.002714D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060068 0.389742 0.072781 2 6 0 0.046727 0.214220 1.577580 3 6 0 1.341205 -0.048002 2.288921 4 6 0 1.310252 -0.186302 3.679978 5 6 0 2.479718 -0.431143 4.372525 6 6 0 3.698570 -0.546734 3.712283 7 6 0 3.730998 -0.405237 2.331254 8 6 0 2.562226 -0.156770 1.619452 9 1 0 2.610336 -0.051568 0.543837 10 1 0 4.675473 -0.489825 1.807993 11 1 0 4.603855 -0.737149 4.272091 12 8 0 2.376874 -0.640522 5.748585 13 6 0 3.084129 0.162095 6.608397 14 6 0 2.796790 -0.237777 8.035619 15 6 0 3.564289 0.590704 9.059072 16 1 0 3.314867 0.264567 10.070334 17 1 0 4.641546 0.488765 8.921839 18 1 0 3.321110 1.650037 8.970112 19 1 0 1.715678 -0.156355 8.184324 20 1 0 3.023202 -1.304272 8.129222 21 8 0 3.810797 1.045527 6.248883 22 1 0 0.366305 -0.104816 4.202196 23 8 0 -0.995320 0.285052 2.198910 24 1 0 -0.956299 0.578696 -0.265492 25 1 0 0.701689 1.225629 -0.217383 26 1 0 0.446159 -0.506076 -0.420543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515059 0.000000 3 C 2.596961 1.500147 0.000000 4 C 3.860914 2.485356 1.398258 0.000000 5 C 5.001636 3.761338 2.405081 1.381021 0.000000 6 C 5.230837 4.297903 2.798546 2.415578 1.390999 7 C 4.382741 3.811248 2.416717 2.779749 2.394402 8 C 2.991933 2.543055 1.396750 2.411241 2.767941 9 H 2.630688 2.776934 2.157782 3.397610 3.849674 10 H 5.008649 4.687650 3.397623 3.862793 3.376626 11 H 6.288886 5.378933 3.879790 3.391438 2.148414 12 O 6.216412 4.853602 3.659640 2.371314 1.395692 13 C 7.204932 5.876875 4.662596 3.441461 2.390893 14 C 8.443353 7.033735 5.931212 4.602613 3.681872 15 C 9.647455 8.275731 7.154369 5.883798 4.917743 16 H 10.514773 9.100008 8.033893 6.712556 5.800561 17 H 9.965219 8.667519 7.428053 6.247427 5.120155 18 H 9.559563 8.211741 7.172285 5.949891 5.116352 19 H 8.296771 6.824354 5.908279 4.522654 3.897317 20 H 8.749633 7.354539 6.206161 4.896919 3.894932 21 O 7.255499 6.056432 4.793328 3.790699 2.733687 22 H 4.170184 2.663179 2.148088 1.081845 2.145232 23 O 2.375969 1.215290 2.361859 2.780540 4.160941 24 H 1.087720 2.129746 3.492321 4.614024 5.859795 25 H 1.092969 2.161901 2.883172 4.189669 5.193606 26 H 1.093126 2.161219 2.890006 4.202760 5.207157 6 7 8 9 10 6 C 0.000000 7 C 1.388638 0.000000 8 C 2.413149 1.390836 0.000000 9 H 3.386516 2.139117 1.081817 0.000000 10 H 2.141004 1.083046 2.147623 2.460681 0.000000 11 H 1.081288 2.153810 3.397290 4.282992 2.477515 12 O 2.429444 3.683363 4.161503 5.243164 4.564486 13 C 3.044249 4.362828 5.026294 6.086791 5.099143 14 C 4.427177 5.782782 6.420964 7.496414 6.509708 15 C 5.468085 6.803178 7.543925 8.592542 7.414878 16 H 6.421078 7.779149 8.494786 9.557742 8.407534 17 H 5.394529 6.712984 7.620049 8.637632 7.180919 18 H 5.710783 6.961796 7.607408 8.625704 7.596661 19 H 4.907485 6.195312 6.619229 7.693402 7.037698 20 H 4.532034 5.909795 6.626187 7.699206 6.584167 21 O 2.997037 4.178385 4.943286 5.932307 4.777706 22 H 3.396954 3.861585 3.390478 4.292098 4.944631 23 O 5.001477 4.778295 3.631407 3.981625 5.736824 24 H 6.225519 5.448116 4.058811 3.711218 6.095731 25 H 5.250223 4.281587 2.957464 2.419426 4.778692 26 H 5.259285 4.286341 2.959955 2.412523 4.780558 11 12 13 14 15 11 H 0.000000 12 O 2.673727 0.000000 13 C 2.928572 1.372472 0.000000 14 C 4.204639 2.359885 1.509775 0.000000 15 C 5.075340 3.726285 2.533785 1.524104 0.000000 16 H 6.023665 4.514037 3.471130 2.158893 1.091433 17 H 4.808788 4.058765 2.807895 2.171721 1.090736 18 H 5.423605 4.064047 2.801398 2.170721 1.090522 19 H 4.897392 2.569908 2.111306 1.094325 2.177302 20 H 4.206845 2.554552 2.113492 1.094274 2.179067 21 O 2.777513 2.269184 1.199063 2.422294 2.857411 22 H 4.285040 2.592429 3.639727 4.540933 5.856629 23 O 6.057536 4.982827 6.008377 6.980016 8.242893 24 H 7.296330 6.983241 7.984295 9.146625 10.362595 25 H 6.263767 6.471595 7.307421 8.639621 9.728836 26 H 6.273806 6.465591 7.537330 8.780895 10.039361 16 17 18 19 20 16 H 0.000000 17 H 1.769006 0.000000 18 H 1.769196 1.759100 0.000000 19 H 2.508308 3.085581 2.541245 0.000000 20 H 2.512815 2.542098 3.086064 1.740795 0.000000 21 O 3.931836 2.853914 2.830250 3.095154 3.110874 22 H 6.577652 6.395707 5.877364 4.204856 4.890739 23 O 8.974266 8.775736 8.145178 6.585555 7.337783 24 H 11.187977 10.758765 10.234275 8.892647 9.479094 25 H 10.657836 9.979521 9.563031 8.574774 9.025278 26 H 10.903296 10.289368 10.054778 8.705040 8.965308 21 22 23 24 25 21 O 0.000000 22 H 4.168543 0.000000 23 O 6.330827 2.453400 0.000000 24 H 8.085804 4.709215 2.482142 0.000000 25 H 7.177157 4.627661 3.098871 1.780382 0.000000 26 H 7.629515 4.640808 3.092779 1.779793 1.762207 26 26 H 0.000000 Stoichiometry C11H12O3 Framework group C1[X(C11H12O3)] Deg. of freedom 72 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 -4.600372 -0.365415 0.385380 2 6 0 -3.221485 -0.932458 0.116056 3 6 0 -2.066856 0.012087 -0.042397 4 6 0 -0.799096 -0.532193 -0.269707 5 6 0 0.289897 0.303006 -0.423844 6 6 0 0.153424 1.685819 -0.359950 7 6 0 -1.104479 2.227192 -0.129927 8 6 0 -2.210893 1.399551 0.029083 9 1 0 -3.181802 1.842740 0.205851 10 1 0 -1.220892 3.302549 -0.074750 11 1 0 1.018245 2.323365 -0.481619 12 8 0 1.514936 -0.292167 -0.728810 13 6 0 2.592896 -0.077992 0.093268 14 6 0 3.790793 -0.837129 -0.424589 15 6 0 5.043283 -0.633950 0.419732 16 1 0 5.873667 -1.208269 0.005188 17 1 0 5.333885 0.416965 0.448617 18 1 0 4.881414 -0.957875 1.448376 19 1 0 3.508982 -1.893344 -0.474969 20 1 0 3.950328 -0.529403 -1.462514 21 8 0 2.556051 0.611388 1.073650 22 1 0 -0.683482 -1.606271 -0.327836 23 8 0 -3.052802 -2.132914 0.030129 24 1 0 -5.304245 -1.189357 0.479278 25 1 0 -4.607008 0.225666 1.304707 26 1 0 -4.917245 0.291667 -0.428720 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6704866 0.3140803 0.2775250 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 478 symmetry adapted cartesian basis functions of A symmetry. There are 450 symmetry adapted basis functions of A symmetry. 450 basis functions, 684 primitive gaussians, 478 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 835.7764084034 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 450 RedAO= T EigKep= 1.35D-06 NBF= 450 NBsUse= 450 1.00D-06 EigRej= -1.00D+00 NBFU= 450 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385055/Gau-117765.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000850 -0.000034 0.000119 Ang= 0.10 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) = -652.287869643 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0040 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 -0.000002711 -0.000020603 -0.000003163 2 6 0.000000908 -0.000015417 -0.000000820 3 6 0.000010309 0.000000906 -0.000009122 4 6 0.000009789 0.000002307 0.000018678 5 6 -0.000018169 0.000004274 0.000020988 6 6 0.000017509 0.000005934 -0.000035903 7 6 0.000008144 -0.000005599 0.000015367 8 6 -0.000012408 0.000000094 -0.000002242 9 1 -0.000002256 0.000005223 0.000000376 10 1 -0.000001054 -0.000000010 0.000000012 11 1 -0.000006160 -0.000006128 0.000006244 12 8 -0.000026696 -0.000017586 -0.000040378 13 6 0.000061088 0.000066573 0.000046873 14 6 -0.000000069 -0.000005917 -0.000022561 15 6 0.000004654 0.000005303 0.000005855 16 1 0.000001661 0.000002212 -0.000005626 17 1 -0.000010559 0.000000993 -0.000001460 18 1 0.000001504 -0.000011758 0.000000447 19 1 0.000009821 0.000000649 -0.000003126 20 1 -0.000000742 0.000012796 -0.000001898 21 8 -0.000042478 -0.000049650 0.000009826 22 1 -0.000003319 -0.000003161 -0.000003582 23 8 -0.000000893 0.000008959 0.000001744 24 1 -0.000000379 -0.000003232 0.000000781 25 1 0.000005213 0.000009854 0.000005965 26 1 -0.000002705 0.000012982 -0.000003274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066573 RMS 0.000017333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065316 RMS 0.000009202 Search for a local minimum. Step number 16 out of a maximum of 132 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 5 6 8 7 9 10 11 12 13 14 15 16 DE= -5.18D-07 DEPred=-6.00D-07 R= 8.62D-01 Trust test= 8.62D-01 RLast= 1.45D-02 DXMaxT set to 3.57D-01 ITU= 0 1 1 1 1 1 1 1 -1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00065 0.00233 0.00410 0.00543 0.00662 Eigenvalues --- 0.01716 0.01804 0.02115 0.02174 0.02176 Eigenvalues --- 0.02185 0.02216 0.02218 0.02254 0.02436 Eigenvalues --- 0.03664 0.03838 0.05031 0.05366 0.05560 Eigenvalues --- 0.05614 0.07203 0.07318 0.09694 0.13311 Eigenvalues --- 0.15368 0.15974 0.15995 0.16000 0.16001 Eigenvalues --- 0.16002 0.16009 0.16022 0.16107 0.16248 Eigenvalues --- 0.21718 0.22137 0.23088 0.23492 0.24748 Eigenvalues --- 0.24913 0.25001 0.25008 0.25022 0.28366 Eigenvalues --- 0.29453 0.29939 0.30845 0.32308 0.33514 Eigenvalues --- 0.33654 0.33907 0.34161 0.34193 0.34637 Eigenvalues --- 0.34759 0.35057 0.35520 0.35635 0.35772 Eigenvalues --- 0.35809 0.36479 0.42438 0.42818 0.45486 Eigenvalues --- 0.46483 0.46770 0.47348 0.47801 0.55047 Eigenvalues --- 0.97530 1.04218 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 RFO step: Lambda=-5.50688003D-08. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.49290 -0.20675 -0.51588 0.22167 0.00806 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00096918 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86305 0.00000 0.00001 -0.00000 0.00000 2.86305 R2 2.05549 -0.00000 -0.00000 -0.00000 -0.00000 2.05549 R3 2.06541 0.00001 0.00003 0.00001 0.00004 2.06545 R4 2.06571 -0.00001 -0.00004 -0.00000 -0.00004 2.06567 R5 2.83487 -0.00000 0.00001 -0.00002 -0.00001 2.83486 R6 2.29657 0.00000 0.00000 0.00000 0.00000 2.29657 R7 2.64233 0.00001 0.00000 0.00002 0.00003 2.64235 R8 2.63948 -0.00001 -0.00000 -0.00003 -0.00003 2.63945 R9 2.60975 -0.00001 -0.00004 0.00000 -0.00003 2.60972 R10 2.04439 0.00000 0.00001 -0.00001 0.00000 2.04439 R11 2.62861 0.00002 0.00003 0.00003 0.00006 2.62867 R12 2.63748 -0.00001 -0.00009 0.00004 -0.00005 2.63742 R13 2.62415 -0.00001 -0.00004 -0.00001 -0.00004 2.62410 R14 2.04334 -0.00000 0.00002 -0.00002 0.00000 2.04334 R15 2.62830 0.00001 0.00002 0.00000 0.00003 2.62833 R16 2.04666 -0.00000 -0.00001 0.00000 -0.00000 2.04666 R17 2.04434 -0.00000 -0.00001 0.00000 -0.00000 2.04434 R18 2.59360 0.00004 0.00011 0.00004 0.00015 2.59374 R19 2.85306 -0.00003 -0.00013 0.00002 -0.00011 2.85296 R20 2.26590 -0.00007 -0.00005 -0.00003 -0.00008 2.26582 R21 2.88014 -0.00000 -0.00005 0.00005 -0.00001 2.88013 R22 2.06797 -0.00001 -0.00005 0.00001 -0.00005 2.06793 R23 2.06788 -0.00001 -0.00004 0.00002 -0.00002 2.06786 R24 2.06251 -0.00001 -0.00002 -0.00000 -0.00002 2.06249 R25 2.06119 -0.00001 -0.00004 0.00000 -0.00004 2.06116 R26 2.06079 -0.00001 -0.00004 0.00001 -0.00003 2.06076 A1 1.89735 -0.00000 0.00001 -0.00002 -0.00001 1.89734 A2 1.93634 -0.00002 -0.00016 -0.00004 -0.00020 1.93613 A3 1.93522 0.00002 0.00017 0.00005 0.00022 1.93544 A4 1.91040 0.00000 0.00001 -0.00001 0.00000 1.91041 A5 1.90926 -0.00000 -0.00002 0.00002 -0.00000 1.90926 A6 1.87506 -0.00000 -0.00000 0.00000 -0.00000 1.87506 A7 2.07558 -0.00000 0.00001 -0.00001 0.00000 2.07558 A8 2.10435 -0.00000 -0.00002 0.00002 -0.00000 2.10435 A9 2.10325 0.00000 0.00001 -0.00000 0.00000 2.10325 A10 2.06000 -0.00000 -0.00001 0.00000 -0.00001 2.05999 A11 2.14203 -0.00000 -0.00001 -0.00001 -0.00002 2.14201 A12 2.08115 0.00001 0.00003 0.00001 0.00003 2.08118 A13 2.09172 -0.00000 -0.00002 0.00000 -0.00002 2.09170 A14 2.08529 -0.00000 -0.00001 -0.00002 -0.00003 2.08525 A15 2.10617 0.00001 0.00003 0.00002 0.00005 2.10621 A16 2.11615 -0.00000 -0.00001 -0.00001 -0.00003 2.11612 A17 2.04724 0.00000 0.00013 -0.00009 0.00004 2.04728 A18 2.11774 0.00000 -0.00012 0.00010 -0.00002 2.11772 A19 2.07607 0.00001 0.00005 -0.00001 0.00004 2.07611 A20 2.09729 -0.00001 -0.00008 -0.00002 -0.00010 2.09720 A21 2.10980 0.00001 0.00003 0.00003 0.00006 2.10986 A22 2.10314 -0.00000 -0.00005 0.00002 -0.00003 2.10311 A23 2.08621 0.00000 0.00001 0.00001 0.00002 2.08623 A24 2.09383 0.00000 0.00004 -0.00003 0.00001 2.09384 A25 2.09812 -0.00000 0.00000 -0.00001 -0.00001 2.09812 A26 2.10350 -0.00000 -0.00004 0.00002 -0.00002 2.10347 A27 2.08156 0.00000 0.00004 -0.00000 0.00003 2.08160 A28 2.08513 -0.00001 -0.00023 0.00017 -0.00006 2.08507 A29 1.91692 0.00000 0.00005 -0.00006 -0.00001 1.91691 A30 2.15955 -0.00001 -0.00010 0.00003 -0.00007 2.15948 A31 2.20671 0.00001 0.00005 0.00002 0.00008 2.20678 A32 1.97685 0.00000 -0.00003 0.00003 0.00000 1.97685 A33 1.87211 -0.00000 0.00002 0.00004 0.00007 1.87218 A34 1.87509 -0.00000 -0.00014 0.00005 -0.00008 1.87500 A35 1.94529 -0.00000 0.00008 -0.00004 0.00004 1.94533 A36 1.94782 -0.00000 -0.00002 -0.00003 -0.00005 1.94777 A37 1.83931 0.00000 0.00009 -0.00006 0.00002 1.83933 A38 1.92269 0.00000 0.00004 -0.00002 0.00002 1.92271 A39 1.94127 -0.00000 -0.00002 -0.00001 -0.00003 1.94125 A40 1.94010 -0.00000 -0.00002 0.00001 -0.00001 1.94009 A41 1.89057 0.00000 0.00002 0.00001 0.00003 1.89060 A42 1.89114 0.00000 -0.00002 0.00001 -0.00002 1.89112 A43 1.87629 0.00000 0.00000 -0.00000 0.00000 1.87629 D1 -3.13297 0.00000 -0.00022 -0.00027 -0.00050 -3.13347 D2 0.00818 -0.00000 -0.00070 -0.00013 -0.00083 0.00735 D3 -1.03139 -0.00000 -0.00030 -0.00033 -0.00063 -1.03201 D4 2.10976 -0.00001 -0.00078 -0.00018 -0.00097 2.10880 D5 1.05073 -0.00000 -0.00030 -0.00032 -0.00062 1.05011 D6 -2.09130 -0.00001 -0.00078 -0.00018 -0.00096 -2.09226 D7 3.12454 -0.00001 -0.00099 0.00002 -0.00098 3.12356 D8 -0.01626 -0.00001 -0.00106 0.00010 -0.00097 -0.01722 D9 -0.01661 0.00000 -0.00051 -0.00013 -0.00064 -0.01725 D10 3.12577 0.00000 -0.00058 -0.00004 -0.00063 3.12515 D11 3.13928 -0.00000 0.00001 -0.00006 -0.00005 3.13922 D12 0.00298 0.00000 -0.00002 0.00007 0.00004 0.00303 D13 -0.00308 -0.00000 0.00008 -0.00014 -0.00006 -0.00314 D14 -3.13937 0.00000 0.00005 -0.00001 0.00003 -3.13934 D15 -3.13789 0.00000 0.00017 0.00001 0.00018 -3.13771 D16 0.00108 0.00000 0.00012 0.00003 0.00015 0.00123 D17 0.00451 0.00000 0.00010 0.00009 0.00019 0.00470 D18 -3.13971 0.00000 0.00005 0.00012 0.00016 -3.13955 D19 -0.00197 -0.00000 -0.00023 0.00011 -0.00012 -0.00209 D20 -3.07545 -0.00000 -0.00011 0.00006 -0.00005 -3.07550 D21 3.13426 -0.00000 -0.00019 -0.00002 -0.00022 3.13404 D22 0.06078 -0.00000 -0.00007 -0.00008 -0.00015 0.06063 D23 0.00555 0.00000 0.00019 -0.00002 0.00017 0.00572 D24 3.14000 0.00000 0.00027 -0.00001 0.00026 3.14026 D25 3.07628 0.00000 0.00008 0.00002 0.00010 3.07638 D26 -0.07246 0.00000 0.00016 0.00003 0.00020 -0.07226 D27 -2.14655 -0.00000 -0.00027 0.00013 -0.00014 -2.14669 D28 1.06322 0.00000 -0.00016 0.00009 -0.00007 1.06314 D29 -0.00409 -0.00000 -0.00000 -0.00003 -0.00004 -0.00412 D30 3.13768 -0.00000 -0.00005 0.00002 -0.00003 3.13765 D31 -3.13848 -0.00000 -0.00009 -0.00004 -0.00013 -3.13861 D32 0.00329 -0.00000 -0.00014 0.00001 -0.00013 0.00316 D33 -0.00091 -0.00000 -0.00014 -0.00000 -0.00014 -0.00105 D34 -3.13990 -0.00000 -0.00009 -0.00003 -0.00012 -3.14002 D35 3.14051 -0.00000 -0.00009 -0.00005 -0.00014 3.14037 D36 0.00151 -0.00000 -0.00004 -0.00008 -0.00012 0.00139 D37 3.12551 0.00000 0.00064 -0.00014 0.00050 3.12601 D38 -0.01146 0.00000 0.00052 -0.00009 0.00043 -0.01103 D39 3.12375 0.00000 0.00115 0.00003 0.00118 3.12494 D40 -1.00558 0.00000 0.00125 0.00004 0.00129 -1.00429 D41 0.96453 0.00000 0.00130 0.00001 0.00131 0.96584 D42 -0.02262 0.00000 0.00127 -0.00002 0.00125 -0.02137 D43 2.13123 0.00000 0.00138 -0.00002 0.00136 2.13259 D44 -2.18185 0.00000 0.00142 -0.00005 0.00138 -2.18047 D45 3.13538 0.00000 0.00036 0.00001 0.00036 3.13574 D46 -1.05127 0.00000 0.00040 -0.00000 0.00040 -1.05087 D47 1.03888 -0.00000 0.00038 0.00000 0.00038 1.03926 D48 1.02231 0.00000 0.00029 -0.00005 0.00024 1.02255 D49 3.11886 0.00000 0.00033 -0.00006 0.00027 3.11913 D50 -1.07418 0.00000 0.00031 -0.00005 0.00025 -1.07393 D51 -1.02898 -0.00000 0.00014 0.00008 0.00022 -1.02876 D52 1.06757 0.00000 0.00018 0.00007 0.00025 1.06782 D53 -3.12547 -0.00000 0.00016 0.00007 0.00023 -3.12524 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.004200 0.001800 NO RMS Displacement 0.000969 0.001200 YES Predicted change in Energy=-2.214506D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060309 0.390630 0.072850 2 6 0 0.046705 0.213990 1.577516 3 6 0 1.341116 -0.048319 2.288940 4 6 0 1.310064 -0.186472 3.680024 5 6 0 2.479448 -0.431444 4.372629 6 6 0 3.698293 -0.547447 3.712382 7 6 0 3.730828 -0.406041 2.331369 8 6 0 2.562129 -0.157287 1.619520 9 1 0 2.610275 -0.052042 0.543912 10 1 0 4.675295 -0.490921 1.808146 11 1 0 4.603450 -0.738203 4.272287 12 8 0 2.376580 -0.640607 5.748691 13 6 0 3.084202 0.161974 6.608360 14 6 0 2.797375 -0.238001 8.035596 15 6 0 3.564003 0.591461 9.058903 16 1 0 3.315276 0.264960 10.070206 17 1 0 4.641339 0.490988 8.921367 18 1 0 3.319365 1.650453 8.970052 19 1 0 1.716200 -0.157879 8.184372 20 1 0 3.025107 -1.304195 8.129280 21 8 0 3.810765 1.045330 6.248586 22 1 0 0.366074 -0.104850 4.202146 23 8 0 -0.995455 0.284358 2.198714 24 1 0 -0.956126 0.578987 -0.265548 25 1 0 0.701269 1.227400 -0.216306 26 1 0 0.447361 -0.504336 -0.421223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515060 0.000000 3 C 2.596959 1.500143 0.000000 4 C 3.860912 2.485354 1.398272 0.000000 5 C 5.001613 3.761313 2.405066 1.381003 0.000000 6 C 5.230785 4.297853 2.798500 2.415572 1.391031 7 C 4.382727 3.811233 2.416710 2.779780 2.394439 8 C 2.991907 2.543024 1.396735 2.411263 2.767960 9 H 2.630624 2.776869 2.157754 3.397619 3.849693 10 H 5.008640 4.687637 3.397618 3.862822 3.376664 11 H 6.288852 5.378884 3.879746 3.391397 2.148384 12 O 6.216409 4.853592 3.659627 2.371304 1.395664 13 C 7.204797 5.876945 4.662613 3.441530 2.390892 14 C 8.443461 7.034009 5.931334 4.602799 3.681824 15 C 9.647039 8.275568 7.154225 5.883686 4.917699 16 H 10.514644 9.100107 8.033900 6.712607 5.800515 17 H 9.964545 8.667152 7.427746 6.247241 5.120124 18 H 9.558703 8.211170 7.171928 5.949452 5.116254 19 H 8.296966 6.824665 5.908368 4.522712 3.897021 20 H 8.750344 7.355363 6.206659 4.897607 3.895108 21 O 7.254948 6.056250 4.793123 3.790560 2.733584 22 H 4.170141 2.663144 2.148082 1.081846 2.145245 23 O 2.375969 1.215292 2.361859 2.780536 4.160917 24 H 1.087719 2.129736 3.492312 4.614009 5.859763 25 H 1.092988 2.161770 2.883248 4.189397 5.193458 26 H 1.093106 2.161360 2.889937 4.203037 5.207275 6 7 8 9 10 6 C 0.000000 7 C 1.388615 0.000000 8 C 2.413123 1.390850 0.000000 9 H 3.386505 2.139149 1.081817 0.000000 10 H 2.140991 1.083044 2.147641 2.460734 0.000000 11 H 1.081291 2.153826 3.397297 4.283030 2.477560 12 O 2.429436 3.683355 4.161500 5.243163 4.564471 13 C 3.044187 4.362730 5.026232 6.086702 5.099010 14 C 4.426917 5.782541 6.420894 7.496327 6.509354 15 C 5.468129 6.803128 7.543791 8.592367 7.414850 16 H 6.420953 7.778980 8.494682 9.557605 8.407298 17 H 5.394553 6.712806 7.619733 8.637237 7.180753 18 H 5.711168 6.962082 7.607342 8.625610 7.597166 19 H 4.907051 6.194995 6.619130 7.693323 7.037288 20 H 4.531537 5.909356 6.626214 7.699207 6.583409 21 O 2.996985 4.178212 4.943038 5.932007 4.777551 22 H 3.396976 3.861617 3.390481 4.292074 4.944661 23 O 5.001436 4.778284 3.631380 3.981560 5.736811 24 H 6.225463 5.448100 4.058780 3.711150 6.095720 25 H 5.250412 4.282173 2.958110 2.420580 4.779531 26 H 5.259003 4.285742 2.959277 2.411276 4.779717 11 12 13 14 15 11 H 0.000000 12 O 2.673620 0.000000 13 C 2.928424 1.372550 0.000000 14 C 4.204117 2.359893 1.509720 0.000000 15 C 5.075446 3.726321 2.533739 1.524100 0.000000 16 H 6.023421 4.514055 3.471078 2.158895 1.091422 17 H 4.808980 4.059003 2.807655 2.171685 1.090717 18 H 5.424348 4.063861 2.801511 2.170700 1.090507 19 H 4.896672 2.569372 2.111291 1.094301 2.177312 20 H 4.205699 2.555022 2.113372 1.094262 2.179019 21 O 2.777607 2.269177 1.199020 2.422251 2.857406 22 H 4.285021 2.592484 3.639956 4.541398 5.856594 23 O 6.057481 4.982823 6.008623 6.980517 8.242885 24 H 7.296288 6.983223 7.984281 9.146870 10.362292 25 H 6.264031 6.471268 7.306816 8.639152 9.727752 26 H 6.273501 6.465934 7.537369 8.781304 10.039274 16 17 18 19 20 16 H 0.000000 17 H 1.769001 0.000000 18 H 1.769166 1.759075 0.000000 19 H 2.508427 3.085551 2.541160 0.000000 20 H 2.512697 2.542103 3.086006 1.740780 0.000000 21 O 3.931828 2.853227 2.830905 3.095510 3.110392 22 H 6.577894 6.395620 5.876729 4.205209 4.891959 23 O 8.974585 8.775545 8.144624 6.586103 7.338939 24 H 11.187998 10.758194 10.233482 8.893000 9.479964 25 H 10.657000 9.978152 9.561515 8.574408 9.025408 26 H 10.903525 10.289028 10.054232 8.705531 8.966362 21 22 23 24 25 21 O 0.000000 22 H 4.168540 0.000000 23 O 6.330899 2.453362 0.000000 24 H 8.085459 4.709154 2.482124 0.000000 25 H 7.176137 4.627089 3.098470 1.780399 0.000000 26 H 7.628912 4.641307 3.093190 1.779775 1.762206 26 26 H 0.000000 Stoichiometry C11H12O3 Framework group C1[X(C11H12O3)] Deg. of freedom 72 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 -4.600161 -0.365346 0.386448 2 6 0 -3.221522 -0.932395 0.115859 3 6 0 -2.066839 0.012089 -0.042528 4 6 0 -0.799100 -0.532276 -0.269833 5 6 0 0.289916 0.302863 -0.423968 6 6 0 0.153444 1.685714 -0.360212 7 6 0 -1.104396 2.227155 -0.130142 8 6 0 -2.210825 1.399539 0.029021 9 1 0 -3.181708 1.842727 0.205938 10 1 0 -1.220772 3.302518 -0.075047 11 1 0 1.018302 2.323166 -0.482132 12 8 0 1.514942 -0.292310 -0.728860 13 6 0 2.592927 -0.077907 0.093256 14 6 0 3.791020 -0.836478 -0.424813 15 6 0 5.043066 -0.634339 0.420410 16 1 0 5.873742 -1.207918 0.005455 17 1 0 5.333448 0.416568 0.450975 18 1 0 4.880741 -0.959795 1.448484 19 1 0 3.509223 -1.892600 -0.476694 20 1 0 3.951132 -0.527414 -1.462239 21 8 0 2.555824 0.611294 1.073702 22 1 0 -0.683598 -1.606363 -0.328037 23 8 0 -3.053023 -2.132828 0.029232 24 1 0 -5.304188 -1.189239 0.479605 25 1 0 -4.606092 0.224450 1.306627 26 1 0 -4.917348 0.292952 -0.426520 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6704460 0.3140812 0.2775347 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 478 symmetry adapted cartesian basis functions of A symmetry. There are 450 symmetry adapted basis functions of A symmetry. 450 basis functions, 684 primitive gaussians, 478 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 835.7809945146 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 450 RedAO= T EigKep= 1.35D-06 NBF= 450 NBsUse= 450 1.00D-06 EigRej= -1.00D+00 NBFU= 450 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385055/Gau-117765.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000057 0.000004 0.000004 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -652.287869690 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0040 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 -0.000002597 -0.000011700 -0.000001737 2 6 0.000002221 0.000004400 0.000001573 3 6 0.000001798 0.000000961 -0.000004297 4 6 0.000000853 -0.000002309 0.000004555 5 6 -0.000002185 -0.000001012 0.000004544 6 6 0.000003628 0.000000738 -0.000007254 7 6 0.000002016 -0.000001010 0.000005328 8 6 -0.000005180 -0.000000959 -0.000000460 9 1 0.000000709 0.000000700 0.000000462 10 1 -0.000000132 0.000000441 -0.000000764 11 1 -0.000000983 0.000000218 -0.000000288 12 8 -0.000007518 -0.000008313 -0.000011194 13 6 0.000013825 0.000016910 0.000011595 14 6 -0.000001309 -0.000000770 -0.000004618 15 6 0.000001498 0.000000450 0.000001063 16 1 -0.000000186 -0.000000732 -0.000000321 17 1 0.000000281 0.000000467 -0.000000253 18 1 0.000000097 -0.000000148 -0.000000036 19 1 0.000000049 -0.000000970 -0.000000144 20 1 -0.000000574 -0.000000216 0.000000145 21 8 -0.000004605 -0.000005472 0.000001941 22 1 -0.000000278 -0.000000144 -0.000001010 23 8 -0.000001286 0.000000908 -0.000000096 24 1 -0.000000417 0.000000293 0.000000028 25 1 -0.000000391 0.000003363 0.000002544 26 1 0.000000666 0.000003906 -0.000001308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016910 RMS 0.000004185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016103 RMS 0.000002243 Search for a local minimum. Step number 17 out of a maximum of 132 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 5 6 8 7 9 10 11 12 13 14 15 16 17 DE= -4.66D-08 DEPred=-2.21D-08 R= 2.10D+00 Trust test= 2.10D+00 RLast= 4.27D-03 DXMaxT set to 3.57D-01 ITU= 0 0 1 1 1 1 1 1 1 -1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00066 0.00243 0.00387 0.00430 0.00683 Eigenvalues --- 0.01717 0.01839 0.02101 0.02143 0.02176 Eigenvalues --- 0.02187 0.02207 0.02219 0.02229 0.02445 Eigenvalues --- 0.03657 0.03675 0.05037 0.05416 0.05556 Eigenvalues --- 0.05614 0.07202 0.07251 0.09687 0.13327 Eigenvalues --- 0.15075 0.15507 0.15995 0.15999 0.16000 Eigenvalues --- 0.16002 0.16008 0.16019 0.16039 0.16154 Eigenvalues --- 0.21787 0.22136 0.23239 0.23488 0.24697 Eigenvalues --- 0.24822 0.25001 0.25006 0.25023 0.28250 Eigenvalues --- 0.29383 0.30268 0.30854 0.32313 0.33606 Eigenvalues --- 0.33712 0.33893 0.34103 0.34164 0.34411 Eigenvalues --- 0.34644 0.34822 0.35061 0.35598 0.35771 Eigenvalues --- 0.35780 0.36496 0.42421 0.42788 0.45015 Eigenvalues --- 0.46005 0.46770 0.47227 0.47746 0.53396 Eigenvalues --- 0.97527 1.00122 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.98336512D-09. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.24035 -0.20401 -0.01004 -0.02630 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00018645 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86305 0.00000 0.00000 0.00000 0.00000 2.86305 R2 2.05549 0.00000 -0.00000 0.00000 0.00000 2.05549 R3 2.06545 0.00000 0.00001 0.00000 0.00001 2.06546 R4 2.06567 -0.00000 -0.00001 -0.00000 -0.00001 2.06566 R5 2.83486 0.00000 -0.00000 0.00000 0.00000 2.83486 R6 2.29657 0.00000 0.00000 0.00000 0.00000 2.29657 R7 2.64235 0.00000 0.00000 0.00001 0.00001 2.64236 R8 2.63945 -0.00000 -0.00000 -0.00000 -0.00001 2.63944 R9 2.60972 -0.00000 -0.00001 0.00000 -0.00000 2.60971 R10 2.04439 -0.00000 0.00000 -0.00000 -0.00000 2.04439 R11 2.62867 0.00000 0.00001 0.00000 0.00002 2.62868 R12 2.63742 -0.00000 -0.00003 0.00001 -0.00002 2.63741 R13 2.62410 -0.00000 -0.00001 -0.00000 -0.00001 2.62409 R14 2.04334 -0.00000 0.00001 -0.00001 -0.00000 2.04334 R15 2.62833 0.00000 0.00001 0.00000 0.00001 2.62834 R16 2.04666 0.00000 -0.00000 0.00000 0.00000 2.04666 R17 2.04434 -0.00000 -0.00000 -0.00000 -0.00000 2.04434 R18 2.59374 0.00002 0.00004 0.00001 0.00005 2.59380 R19 2.85296 -0.00000 -0.00002 -0.00000 -0.00002 2.85294 R20 2.26582 -0.00001 -0.00002 -0.00000 -0.00002 2.26580 R21 2.88013 0.00000 -0.00001 0.00001 0.00000 2.88014 R22 2.06793 0.00000 -0.00000 0.00000 0.00000 2.06793 R23 2.06786 -0.00000 -0.00001 0.00001 -0.00001 2.06785 R24 2.06249 -0.00000 -0.00000 0.00000 -0.00000 2.06249 R25 2.06116 0.00000 -0.00000 0.00000 -0.00000 2.06116 R26 2.06076 -0.00000 -0.00001 0.00000 -0.00000 2.06076 A1 1.89734 0.00000 -0.00000 0.00000 -0.00000 1.89734 A2 1.93613 -0.00001 -0.00006 -0.00001 -0.00008 1.93606 A3 1.93544 0.00001 0.00007 0.00001 0.00008 1.93551 A4 1.91041 0.00000 -0.00000 -0.00001 -0.00001 1.91039 A5 1.90926 -0.00000 0.00000 0.00001 0.00001 1.90928 A6 1.87506 0.00000 -0.00000 0.00000 0.00000 1.87506 A7 2.07558 0.00000 0.00000 0.00001 0.00001 2.07559 A8 2.10435 -0.00000 -0.00000 -0.00001 -0.00001 2.10434 A9 2.10325 0.00000 0.00000 0.00000 0.00000 2.10326 A10 2.05999 -0.00000 -0.00000 -0.00000 -0.00000 2.05999 A11 2.14201 0.00000 -0.00001 0.00001 0.00000 2.14201 A12 2.08118 -0.00000 0.00001 -0.00001 0.00000 2.08119 A13 2.09170 0.00000 -0.00000 0.00000 0.00000 2.09171 A14 2.08525 -0.00000 -0.00000 -0.00001 -0.00001 2.08524 A15 2.10621 0.00000 0.00001 0.00001 0.00001 2.10623 A16 2.11612 -0.00000 -0.00001 0.00000 -0.00001 2.11611 A17 2.04728 -0.00000 0.00004 -0.00003 0.00000 2.04728 A18 2.11772 0.00000 -0.00003 0.00003 0.00001 2.11773 A19 2.07611 0.00000 0.00002 -0.00001 0.00001 2.07612 A20 2.09720 -0.00000 -0.00002 0.00000 -0.00002 2.09718 A21 2.10986 0.00000 0.00000 0.00001 0.00001 2.10987 A22 2.10311 0.00000 -0.00001 0.00001 -0.00000 2.10311 A23 2.08623 0.00000 0.00000 0.00000 0.00000 2.08623 A24 2.09384 -0.00000 0.00001 -0.00001 -0.00000 2.09384 A25 2.09812 0.00000 -0.00000 0.00000 0.00000 2.09812 A26 2.10347 0.00000 -0.00001 0.00001 0.00000 2.10347 A27 2.08160 -0.00000 0.00001 -0.00001 -0.00000 2.08159 A28 2.08507 0.00001 -0.00004 0.00005 0.00001 2.08508 A29 1.91691 -0.00001 -0.00000 -0.00002 -0.00003 1.91688 A30 2.15948 0.00000 -0.00002 0.00002 -0.00000 2.15948 A31 2.20678 0.00000 0.00002 0.00001 0.00003 2.20681 A32 1.97685 0.00000 -0.00001 0.00001 0.00000 1.97685 A33 1.87218 -0.00000 -0.00002 0.00001 -0.00001 1.87217 A34 1.87500 0.00000 0.00001 0.00000 0.00001 1.87501 A35 1.94533 0.00000 -0.00001 0.00001 -0.00000 1.94533 A36 1.94777 -0.00000 0.00002 -0.00001 0.00001 1.94777 A37 1.83933 -0.00000 0.00001 -0.00002 -0.00001 1.83932 A38 1.92271 -0.00000 0.00001 -0.00001 -0.00001 1.92270 A39 1.94125 0.00000 -0.00000 0.00000 0.00000 1.94125 A40 1.94009 0.00000 -0.00000 0.00000 -0.00000 1.94009 A41 1.89060 0.00000 -0.00000 0.00001 0.00000 1.89060 A42 1.89112 0.00000 -0.00000 0.00001 0.00000 1.89113 A43 1.87629 -0.00000 0.00000 -0.00000 -0.00000 1.87629 D1 -3.13347 0.00000 -0.00013 -0.00016 -0.00029 -3.13375 D2 0.00735 0.00000 -0.00021 -0.00012 -0.00033 0.00701 D3 -1.03201 -0.00000 -0.00017 -0.00018 -0.00035 -1.03237 D4 2.10880 -0.00000 -0.00025 -0.00015 -0.00040 2.10840 D5 1.05011 -0.00000 -0.00017 -0.00018 -0.00035 1.04976 D6 -2.09226 -0.00000 -0.00025 -0.00015 -0.00040 -2.09266 D7 3.12356 0.00000 -0.00033 0.00016 -0.00017 3.12339 D8 -0.01722 -0.00000 -0.00033 0.00012 -0.00021 -0.01744 D9 -0.01725 -0.00000 -0.00025 0.00012 -0.00013 -0.01738 D10 3.12515 -0.00000 -0.00025 0.00009 -0.00017 3.12498 D11 3.13922 0.00000 -0.00001 0.00001 -0.00000 3.13922 D12 0.00303 -0.00000 0.00001 -0.00003 -0.00001 0.00301 D13 -0.00314 0.00000 -0.00001 0.00004 0.00003 -0.00311 D14 -3.13934 0.00000 0.00001 0.00001 0.00002 -3.13932 D15 -3.13771 0.00000 0.00005 -0.00001 0.00004 -3.13768 D16 0.00123 0.00000 0.00004 0.00002 0.00005 0.00128 D17 0.00470 -0.00000 0.00005 -0.00005 -0.00000 0.00469 D18 -3.13955 -0.00000 0.00003 -0.00002 0.00001 -3.13953 D19 -0.00209 -0.00000 -0.00003 -0.00001 -0.00004 -0.00213 D20 -3.07550 -0.00000 -0.00002 -0.00002 -0.00004 -3.07554 D21 3.13404 -0.00000 -0.00006 0.00003 -0.00003 3.13401 D22 0.06063 -0.00000 -0.00004 0.00001 -0.00003 0.06060 D23 0.00572 0.00000 0.00004 -0.00002 0.00002 0.00574 D24 3.14026 0.00000 0.00006 -0.00002 0.00004 3.14030 D25 3.07638 -0.00000 0.00003 -0.00001 0.00002 3.07639 D26 -0.07226 0.00000 0.00004 -0.00000 0.00004 -0.07222 D27 -2.14669 0.00000 -0.00006 0.00006 -0.00000 -2.14670 D28 1.06314 0.00000 -0.00004 0.00004 -0.00000 1.06314 D29 -0.00412 0.00000 -0.00000 0.00002 0.00001 -0.00411 D30 3.13765 0.00000 -0.00000 0.00001 0.00000 3.13765 D31 -3.13861 0.00000 -0.00002 0.00001 -0.00001 -3.13862 D32 0.00316 -0.00000 -0.00002 0.00000 -0.00002 0.00314 D33 -0.00105 -0.00000 -0.00004 0.00002 -0.00002 -0.00107 D34 -3.14002 -0.00000 -0.00003 -0.00001 -0.00004 -3.14006 D35 3.14037 0.00000 -0.00004 0.00003 -0.00001 3.14035 D36 0.00139 -0.00000 -0.00003 0.00000 -0.00003 0.00136 D37 3.12601 -0.00000 0.00011 -0.00014 -0.00003 3.12597 D38 -0.01103 -0.00000 0.00012 -0.00013 -0.00001 -0.01104 D39 3.12494 -0.00000 -0.00010 -0.00002 -0.00012 3.12482 D40 -1.00429 0.00000 -0.00013 0.00001 -0.00012 -1.00442 D41 0.96584 -0.00000 -0.00012 -0.00001 -0.00013 0.96570 D42 -0.02137 -0.00000 -0.00011 -0.00003 -0.00014 -0.02151 D43 2.13259 0.00000 -0.00014 -0.00001 -0.00015 2.13244 D44 -2.18047 -0.00000 -0.00013 -0.00002 -0.00015 -2.18063 D45 3.13574 0.00000 0.00002 0.00000 0.00002 3.13576 D46 -1.05087 0.00000 0.00002 0.00001 0.00002 -1.05085 D47 1.03926 0.00000 0.00002 0.00000 0.00002 1.03928 D48 1.02255 -0.00000 0.00005 -0.00002 0.00003 1.02258 D49 3.11913 -0.00000 0.00005 -0.00002 0.00003 3.11916 D50 -1.07393 -0.00000 0.00005 -0.00002 0.00003 -1.07390 D51 -1.02876 0.00000 0.00003 0.00001 0.00004 -1.02872 D52 1.06782 0.00000 0.00003 0.00001 0.00004 1.06786 D53 -3.12524 0.00000 0.00003 0.00001 0.00004 -3.12520 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000874 0.001800 YES RMS Displacement 0.000186 0.001200 YES Predicted change in Energy=-3.091779D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5151 -DE/DX = 0.0 ! ! R2 R(1,24) 1.0877 -DE/DX = 0.0 ! ! R3 R(1,25) 1.093 -DE/DX = 0.0 ! ! R4 R(1,26) 1.0931 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5001 -DE/DX = 0.0 ! ! R6 R(2,23) 1.2153 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3983 -DE/DX = 0.0 ! ! R8 R(3,8) 1.3967 -DE/DX = 0.0 ! ! R9 R(4,5) 1.381 -DE/DX = 0.0 ! ! R10 R(4,22) 1.0818 -DE/DX = 0.0 ! ! R11 R(5,6) 1.391 -DE/DX = 0.0 ! ! R12 R(5,12) 1.3957 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3886 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0813 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3908 -DE/DX = 0.0 ! ! R16 R(7,10) 1.083 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0818 -DE/DX = 0.0 ! ! R18 R(12,13) 1.3726 -DE/DX = 0.0 ! ! R19 R(13,14) 1.5097 -DE/DX = 0.0 ! ! R20 R(13,21) 1.199 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5241 -DE/DX = 0.0 ! ! R22 R(14,19) 1.0943 -DE/DX = 0.0 ! ! R23 R(14,20) 1.0943 -DE/DX = 0.0 ! ! R24 R(15,16) 1.0914 -DE/DX = 0.0 ! ! R25 R(15,17) 1.0907 -DE/DX = 0.0 ! ! R26 R(15,18) 1.0905 -DE/DX = 0.0 ! ! A1 A(2,1,24) 108.7096 -DE/DX = 0.0 ! ! A2 A(2,1,25) 110.9323 -DE/DX = 0.0 ! ! A3 A(2,1,26) 110.8923 -DE/DX = 0.0 ! ! A4 A(24,1,25) 109.4582 -DE/DX = 0.0 ! ! A5 A(24,1,26) 109.3927 -DE/DX = 0.0 ! ! A6 A(25,1,26) 107.4328 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.9222 -DE/DX = 0.0 ! ! A8 A(1,2,23) 120.5702 -DE/DX = 0.0 ! ! A9 A(3,2,23) 120.5075 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.0287 -DE/DX = 0.0 ! ! A11 A(2,3,8) 122.7282 -DE/DX = 0.0 ! ! A12 A(4,3,8) 119.2431 -DE/DX = 0.0 ! ! A13 A(3,4,5) 119.8458 -DE/DX = 0.0 ! ! A14 A(3,4,22) 119.4763 -DE/DX = 0.0 ! ! A15 A(5,4,22) 120.6772 -DE/DX = 0.0 ! ! A16 A(4,5,6) 121.2448 -DE/DX = 0.0 ! ! A17 A(4,5,12) 117.3002 -DE/DX = 0.0 ! ! A18 A(6,5,12) 121.3365 -DE/DX = 0.0 ! ! A19 A(5,6,7) 118.9525 -DE/DX = 0.0 ! ! A20 A(5,6,11) 120.1604 -DE/DX = 0.0 ! ! A21 A(7,6,11) 120.8858 -DE/DX = 0.0 ! ! A22 A(6,7,8) 120.4996 -DE/DX = 0.0 ! ! A23 A(6,7,10) 119.5321 -DE/DX = 0.0 ! ! A24 A(8,7,10) 119.9684 -DE/DX = 0.0 ! ! A25 A(3,8,7) 120.2132 -DE/DX = 0.0 ! ! A26 A(3,8,9) 120.52 -DE/DX = 0.0 ! ! A27 A(7,8,9) 119.2666 -DE/DX = 0.0 ! ! A28 A(5,12,13) 119.4656 -DE/DX = 0.0 ! ! A29 A(12,13,14) 109.8309 -DE/DX = 0.0 ! ! A30 A(12,13,21) 123.7291 -DE/DX = 0.0 ! ! A31 A(14,13,21) 126.4394 -DE/DX = 0.0 ! ! A32 A(13,14,15) 113.2651 -DE/DX = 0.0 ! ! A33 A(13,14,19) 107.2678 -DE/DX = 0.0 ! ! A34 A(13,14,20) 107.4296 -DE/DX = 0.0 ! ! A35 A(15,14,19) 111.4593 -DE/DX = 0.0 ! ! A36 A(15,14,20) 111.5989 -DE/DX = 0.0 ! ! A37 A(19,14,20) 105.3859 -DE/DX = 0.0 ! ! A38 A(14,15,16) 110.163 -DE/DX = 0.0 ! ! A39 A(14,15,17) 111.2253 -DE/DX = 0.0 ! ! A40 A(14,15,18) 111.159 -DE/DX = 0.0 ! ! A41 A(16,15,17) 108.3234 -DE/DX = 0.0 ! ! A42 A(16,15,18) 108.3535 -DE/DX = 0.0 ! ! A43 A(17,15,18) 107.5034 -DE/DX = 0.0 ! ! D1 D(24,1,2,3) -179.5344 -DE/DX = 0.0 ! ! D2 D(24,1,2,23) 0.421 -DE/DX = 0.0 ! ! D3 D(25,1,2,3) -59.1301 -DE/DX = 0.0 ! ! D4 D(25,1,2,23) 120.8253 -DE/DX = 0.0 ! ! D5 D(26,1,2,3) 60.1669 -DE/DX = 0.0 ! ! D6 D(26,1,2,23) -119.8778 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 178.9671 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) -0.9869 -DE/DX = 0.0 ! ! D9 D(23,2,3,4) -0.9883 -DE/DX = 0.0 ! ! D10 D(23,2,3,8) 179.0578 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 179.8643 -DE/DX = 0.0 ! ! D12 D(2,3,4,22) 0.1735 -DE/DX = 0.0 ! ! D13 D(8,3,4,5) -0.1801 -DE/DX = 0.0 ! ! D14 D(8,3,4,22) -179.8709 -DE/DX = 0.0 ! ! D15 D(2,3,8,7) -179.7776 -DE/DX = 0.0 ! ! D16 D(2,3,8,9) 0.0705 -DE/DX = 0.0 ! ! D17 D(4,3,8,7) 0.269 -DE/DX = 0.0 ! ! D18 D(4,3,8,9) -179.8829 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) -0.1196 -DE/DX = 0.0 ! ! D20 D(3,4,5,12) -176.2134 -DE/DX = 0.0 ! ! D21 D(22,4,5,6) 179.5675 -DE/DX = 0.0 ! ! D22 D(22,4,5,12) 3.4737 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.3278 -DE/DX = 0.0 ! ! D24 D(4,5,6,11) 179.9239 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) 176.2636 -DE/DX = 0.0 ! ! D26 D(12,5,6,11) -4.1404 -DE/DX = 0.0 ! ! D27 D(4,5,12,13) -122.9965 -DE/DX = 0.0 ! ! D28 D(6,5,12,13) 60.9136 -DE/DX = 0.0 ! ! D29 D(5,6,7,8) -0.2361 -DE/DX = 0.0 ! ! D30 D(5,6,7,10) 179.7741 -DE/DX = 0.0 ! ! D31 D(11,6,7,8) -179.8292 -DE/DX = 0.0 ! ! D32 D(11,6,7,10) 0.181 -DE/DX = 0.0 ! ! D33 D(6,7,8,3) -0.06 -DE/DX = 0.0 ! ! D34 D(6,7,8,9) -179.91 -DE/DX = 0.0 ! ! D35 D(10,7,8,3) 179.9297 -DE/DX = 0.0 ! ! D36 D(10,7,8,9) 0.0797 -DE/DX = 0.0 ! ! D37 D(5,12,13,14) 179.1069 -DE/DX = 0.0 ! ! D38 D(5,12,13,21) -0.6318 -DE/DX = 0.0 ! ! D39 D(12,13,14,15) 179.0457 -DE/DX = 0.0 ! ! D40 D(12,13,14,19) -57.5417 -DE/DX = 0.0 ! ! D41 D(12,13,14,20) 55.3383 -DE/DX = 0.0 ! ! D42 D(21,13,14,15) -1.2244 -DE/DX = 0.0 ! ! D43 D(21,13,14,19) 122.1881 -DE/DX = 0.0 ! ! D44 D(21,13,14,20) -124.9318 -DE/DX = 0.0 ! ! D45 D(13,14,15,16) 179.6646 -DE/DX = 0.0 ! ! D46 D(13,14,15,17) -60.2104 -DE/DX = 0.0 ! ! D47 D(13,14,15,18) 59.545 -DE/DX = 0.0 ! ! D48 D(19,14,15,16) 58.5879 -DE/DX = 0.0 ! ! D49 D(19,14,15,17) 178.7129 -DE/DX = 0.0 ! ! D50 D(19,14,15,18) -61.5317 -DE/DX = 0.0 ! ! D51 D(20,14,15,16) -58.9436 -DE/DX = 0.0 ! ! D52 D(20,14,15,17) 61.1814 -DE/DX = 0.0 ! ! D53 D(20,14,15,18) -179.0632 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060309 0.390630 0.072850 2 6 0 0.046705 0.213990 1.577516 3 6 0 1.341116 -0.048319 2.288940 4 6 0 1.310064 -0.186472 3.680024 5 6 0 2.479448 -0.431444 4.372629 6 6 0 3.698293 -0.547447 3.712382 7 6 0 3.730828 -0.406041 2.331369 8 6 0 2.562129 -0.157287 1.619520 9 1 0 2.610275 -0.052042 0.543912 10 1 0 4.675295 -0.490921 1.808146 11 1 0 4.603450 -0.738203 4.272287 12 8 0 2.376580 -0.640607 5.748691 13 6 0 3.084202 0.161974 6.608360 14 6 0 2.797375 -0.238001 8.035596 15 6 0 3.564003 0.591461 9.058903 16 1 0 3.315276 0.264960 10.070206 17 1 0 4.641339 0.490988 8.921367 18 1 0 3.319365 1.650453 8.970052 19 1 0 1.716200 -0.157879 8.184372 20 1 0 3.025107 -1.304195 8.129280 21 8 0 3.810765 1.045330 6.248586 22 1 0 0.366074 -0.104850 4.202146 23 8 0 -0.995455 0.284358 2.198714 24 1 0 -0.956126 0.578987 -0.265548 25 1 0 0.701269 1.227400 -0.216306 26 1 0 0.447361 -0.504336 -0.421223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515060 0.000000 3 C 2.596959 1.500143 0.000000 4 C 3.860912 2.485354 1.398272 0.000000 5 C 5.001613 3.761313 2.405066 1.381003 0.000000 6 C 5.230785 4.297853 2.798500 2.415572 1.391031 7 C 4.382727 3.811233 2.416710 2.779780 2.394439 8 C 2.991907 2.543024 1.396735 2.411263 2.767960 9 H 2.630624 2.776869 2.157754 3.397619 3.849693 10 H 5.008640 4.687637 3.397618 3.862822 3.376664 11 H 6.288852 5.378884 3.879746 3.391397 2.148384 12 O 6.216409 4.853592 3.659627 2.371304 1.395664 13 C 7.204797 5.876945 4.662613 3.441530 2.390892 14 C 8.443461 7.034009 5.931334 4.602799 3.681824 15 C 9.647039 8.275568 7.154225 5.883686 4.917699 16 H 10.514644 9.100107 8.033900 6.712607 5.800515 17 H 9.964545 8.667152 7.427746 6.247241 5.120124 18 H 9.558703 8.211170 7.171928 5.949452 5.116254 19 H 8.296966 6.824665 5.908368 4.522712 3.897021 20 H 8.750344 7.355363 6.206659 4.897607 3.895108 21 O 7.254948 6.056250 4.793123 3.790560 2.733584 22 H 4.170141 2.663144 2.148082 1.081846 2.145245 23 O 2.375969 1.215292 2.361859 2.780536 4.160917 24 H 1.087719 2.129736 3.492312 4.614009 5.859763 25 H 1.092988 2.161770 2.883248 4.189397 5.193458 26 H 1.093106 2.161360 2.889937 4.203037 5.207275 6 7 8 9 10 6 C 0.000000 7 C 1.388615 0.000000 8 C 2.413123 1.390850 0.000000 9 H 3.386505 2.139149 1.081817 0.000000 10 H 2.140991 1.083044 2.147641 2.460734 0.000000 11 H 1.081291 2.153826 3.397297 4.283030 2.477560 12 O 2.429436 3.683355 4.161500 5.243163 4.564471 13 C 3.044187 4.362730 5.026232 6.086702 5.099010 14 C 4.426917 5.782541 6.420894 7.496327 6.509354 15 C 5.468129 6.803128 7.543791 8.592367 7.414850 16 H 6.420953 7.778980 8.494682 9.557605 8.407298 17 H 5.394553 6.712806 7.619733 8.637237 7.180753 18 H 5.711168 6.962082 7.607342 8.625610 7.597166 19 H 4.907051 6.194995 6.619130 7.693323 7.037288 20 H 4.531537 5.909356 6.626214 7.699207 6.583409 21 O 2.996985 4.178212 4.943038 5.932007 4.777551 22 H 3.396976 3.861617 3.390481 4.292074 4.944661 23 O 5.001436 4.778284 3.631380 3.981560 5.736811 24 H 6.225463 5.448100 4.058780 3.711150 6.095720 25 H 5.250412 4.282173 2.958110 2.420580 4.779531 26 H 5.259003 4.285742 2.959277 2.411276 4.779717 11 12 13 14 15 11 H 0.000000 12 O 2.673620 0.000000 13 C 2.928424 1.372550 0.000000 14 C 4.204117 2.359893 1.509720 0.000000 15 C 5.075446 3.726321 2.533739 1.524100 0.000000 16 H 6.023421 4.514055 3.471078 2.158895 1.091422 17 H 4.808980 4.059003 2.807655 2.171685 1.090717 18 H 5.424348 4.063861 2.801511 2.170700 1.090507 19 H 4.896672 2.569372 2.111291 1.094301 2.177312 20 H 4.205699 2.555022 2.113372 1.094262 2.179019 21 O 2.777607 2.269177 1.199020 2.422251 2.857406 22 H 4.285021 2.592484 3.639956 4.541398 5.856594 23 O 6.057481 4.982823 6.008623 6.980517 8.242885 24 H 7.296288 6.983223 7.984281 9.146870 10.362292 25 H 6.264031 6.471268 7.306816 8.639152 9.727752 26 H 6.273501 6.465934 7.537369 8.781304 10.039274 16 17 18 19 20 16 H 0.000000 17 H 1.769001 0.000000 18 H 1.769166 1.759075 0.000000 19 H 2.508427 3.085551 2.541160 0.000000 20 H 2.512697 2.542103 3.086006 1.740780 0.000000 21 O 3.931828 2.853227 2.830905 3.095510 3.110392 22 H 6.577894 6.395620 5.876729 4.205209 4.891959 23 O 8.974585 8.775545 8.144624 6.586103 7.338939 24 H 11.187998 10.758194 10.233482 8.893000 9.479964 25 H 10.657000 9.978152 9.561515 8.574408 9.025408 26 H 10.903525 10.289028 10.054232 8.705531 8.966362 21 22 23 24 25 21 O 0.000000 22 H 4.168540 0.000000 23 O 6.330899 2.453362 0.000000 24 H 8.085459 4.709154 2.482124 0.000000 25 H 7.176137 4.627089 3.098470 1.780399 0.000000 26 H 7.628912 4.641307 3.093190 1.779775 1.762206 26 26 H 0.000000 Stoichiometry C11H12O3 Framework group C1[X(C11H12O3)] Deg. of freedom 72 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 -4.600161 -0.365346 0.386448 2 6 0 -3.221522 -0.932395 0.115859 3 6 0 -2.066839 0.012089 -0.042528 4 6 0 -0.799100 -0.532276 -0.269833 5 6 0 0.289916 0.302863 -0.423968 6 6 0 0.153444 1.685714 -0.360212 7 6 0 -1.104396 2.227155 -0.130142 8 6 0 -2.210825 1.399539 0.029021 9 1 0 -3.181708 1.842727 0.205938 10 1 0 -1.220772 3.302518 -0.075047 11 1 0 1.018302 2.323166 -0.482132 12 8 0 1.514942 -0.292310 -0.728860 13 6 0 2.592927 -0.077907 0.093256 14 6 0 3.791020 -0.836478 -0.424813 15 6 0 5.043066 -0.634339 0.420410 16 1 0 5.873742 -1.207918 0.005455 17 1 0 5.333448 0.416568 0.450975 18 1 0 4.880741 -0.959795 1.448484 19 1 0 3.509223 -1.892600 -0.476694 20 1 0 3.951132 -0.527414 -1.462239 21 8 0 2.555824 0.611294 1.073702 22 1 0 -0.683598 -1.606363 -0.328037 23 8 0 -3.053023 -2.132828 0.029232 24 1 0 -5.304188 -1.189239 0.479605 25 1 0 -4.606092 0.224450 1.306627 26 1 0 -4.917348 0.292952 -0.426520 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6704460 0.3140812 0.2775347 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.18649 -19.12706 -19.11759 -10.31574 -10.26983 Alpha occ. eigenvalues -- -10.25159 -10.19867 -10.19664 -10.19600 -10.19556 Alpha occ. eigenvalues -- -10.19444 -10.19068 -10.17973 -10.17092 -1.12552 Alpha occ. eigenvalues -- -1.05217 -1.04458 -0.88236 -0.80721 -0.78656 Alpha occ. eigenvalues -- -0.77151 -0.74490 -0.68916 -0.65231 -0.62759 Alpha occ. eigenvalues -- -0.60074 -0.53808 -0.52741 -0.51495 -0.50644 Alpha occ. eigenvalues -- -0.49459 -0.48055 -0.47256 -0.45575 -0.45192 Alpha occ. eigenvalues -- -0.43847 -0.43476 -0.41626 -0.40582 -0.40062 Alpha occ. eigenvalues -- -0.39181 -0.38651 -0.38099 -0.37350 -0.36378 Alpha occ. eigenvalues -- -0.36297 -0.33579 -0.29774 -0.27450 -0.26680 Alpha occ. eigenvalues -- -0.26414 Alpha virt. eigenvalues -- -0.07332 -0.03198 -0.00847 -0.00548 0.00105 Alpha virt. eigenvalues -- 0.01544 0.01952 0.02522 0.03222 0.03386 Alpha virt. eigenvalues -- 0.04078 0.04403 0.04689 0.05560 0.06170 Alpha virt. eigenvalues -- 0.06548 0.06836 0.07531 0.08160 0.08506 Alpha virt. eigenvalues -- 0.08620 0.09002 0.10249 0.10610 0.10831 Alpha virt. eigenvalues -- 0.11126 0.12145 0.12939 0.13204 0.13537 Alpha virt. eigenvalues -- 0.13934 0.14002 0.15032 0.15059 0.16097 Alpha virt. eigenvalues -- 0.16534 0.16676 0.16944 0.17435 0.17549 Alpha virt. eigenvalues -- 0.17860 0.19395 0.19640 0.20281 0.20781 Alpha virt. eigenvalues -- 0.21026 0.21092 0.21363 0.21925 0.21950 Alpha virt. eigenvalues -- 0.22070 0.22859 0.23754 0.23889 0.24084 Alpha virt. eigenvalues -- 0.24593 0.25379 0.25813 0.26467 0.26490 Alpha virt. eigenvalues -- 0.27049 0.27264 0.28275 0.28939 0.29467 Alpha virt. eigenvalues -- 0.29822 0.30154 0.30347 0.31318 0.31516 Alpha virt. eigenvalues -- 0.31920 0.32877 0.33020 0.33512 0.35171 Alpha virt. eigenvalues -- 0.35537 0.37041 0.37318 0.37670 0.38566 Alpha virt. eigenvalues -- 0.39811 0.41049 0.41372 0.42019 0.43339 Alpha virt. eigenvalues -- 0.45377 0.46311 0.46515 0.47412 0.49047 Alpha virt. eigenvalues -- 0.49575 0.49825 0.50512 0.50692 0.51905 Alpha virt. eigenvalues -- 0.52696 0.53540 0.54046 0.54384 0.55474 Alpha virt. eigenvalues -- 0.55943 0.56181 0.57964 0.58413 0.59273 Alpha virt. eigenvalues -- 0.59811 0.60289 0.61793 0.61825 0.62782 Alpha virt. eigenvalues -- 0.63044 0.63544 0.64015 0.65388 0.66508 Alpha virt. eigenvalues -- 0.66632 0.67405 0.68198 0.68271 0.68767 Alpha virt. eigenvalues -- 0.69535 0.69967 0.70397 0.70914 0.72243 Alpha virt. eigenvalues -- 0.72367 0.73430 0.74509 0.74802 0.76301 Alpha virt. eigenvalues -- 0.76605 0.77870 0.78827 0.79884 0.80647 Alpha virt. eigenvalues -- 0.82060 0.82853 0.83724 0.84068 0.84682 Alpha virt. eigenvalues -- 0.85037 0.85989 0.86522 0.88324 0.90461 Alpha virt. eigenvalues -- 0.90846 0.93250 0.94126 0.94704 0.96445 Alpha virt. eigenvalues -- 0.99216 1.00132 1.00907 1.03010 1.03594 Alpha virt. eigenvalues -- 1.03753 1.06194 1.07414 1.09364 1.09853 Alpha virt. eigenvalues -- 1.10864 1.11840 1.12133 1.13303 1.13804 Alpha virt. eigenvalues -- 1.14721 1.14885 1.16147 1.17038 1.17716 Alpha virt. eigenvalues -- 1.18253 1.20145 1.20825 1.21757 1.21954 Alpha virt. eigenvalues -- 1.22380 1.23497 1.26881 1.27399 1.28771 Alpha virt. eigenvalues -- 1.29951 1.30768 1.31897 1.32250 1.33244 Alpha virt. eigenvalues -- 1.33815 1.34585 1.35569 1.36344 1.37472 Alpha virt. eigenvalues -- 1.38278 1.41525 1.44166 1.46165 1.46231 Alpha virt. eigenvalues -- 1.47085 1.49769 1.51035 1.52276 1.56255 Alpha virt. eigenvalues -- 1.57073 1.60776 1.62126 1.64019 1.65092 Alpha virt. eigenvalues -- 1.67616 1.68103 1.69020 1.70619 1.72321 Alpha virt. eigenvalues -- 1.72597 1.73475 1.74645 1.76847 1.77393 Alpha virt. eigenvalues -- 1.79952 1.80753 1.82162 1.84921 1.87982 Alpha virt. eigenvalues -- 1.90991 1.92148 1.92836 1.94519 1.96947 Alpha virt. eigenvalues -- 2.00763 2.01065 2.01491 2.04403 2.07478 Alpha virt. eigenvalues -- 2.09631 2.14975 2.15663 2.17363 2.20702 Alpha virt. eigenvalues -- 2.21746 2.23866 2.24944 2.26474 2.29375 Alpha virt. eigenvalues -- 2.30394 2.31699 2.34178 2.34667 2.36868 Alpha virt. eigenvalues -- 2.37263 2.40667 2.42688 2.42792 2.43543 Alpha virt. eigenvalues -- 2.48310 2.50324 2.56774 2.57507 2.58793 Alpha virt. eigenvalues -- 2.62110 2.63034 2.63949 2.64311 2.65351 Alpha virt. eigenvalues -- 2.65920 2.67805 2.68709 2.72208 2.75517 Alpha virt. eigenvalues -- 2.76341 2.78076 2.79565 2.80535 2.81526 Alpha virt. eigenvalues -- 2.82617 2.85149 2.86220 2.87365 2.91221 Alpha virt. eigenvalues -- 2.93094 2.95075 2.95485 2.96307 2.99561 Alpha virt. eigenvalues -- 3.04113 3.06948 3.09745 3.11899 3.13031 Alpha virt. eigenvalues -- 3.14939 3.18291 3.21318 3.21539 3.22990 Alpha virt. eigenvalues -- 3.25061 3.26904 3.27250 3.27934 3.29045 Alpha virt. eigenvalues -- 3.29860 3.30977 3.33388 3.34095 3.35556 Alpha virt. eigenvalues -- 3.35857 3.36385 3.36945 3.40343 3.40990 Alpha virt. eigenvalues -- 3.42534 3.43515 3.45500 3.45952 3.46454 Alpha virt. eigenvalues -- 3.47203 3.48615 3.50424 3.51712 3.53391 Alpha virt. eigenvalues -- 3.53610 3.56141 3.57274 3.57516 3.59859 Alpha virt. eigenvalues -- 3.60160 3.60534 3.61576 3.62861 3.65252 Alpha virt. eigenvalues -- 3.65539 3.68289 3.68748 3.69935 3.70174 Alpha virt. eigenvalues -- 3.74097 3.75905 3.78568 3.79216 3.79707 Alpha virt. eigenvalues -- 3.81962 3.85859 3.90693 3.91491 3.92896 Alpha virt. eigenvalues -- 3.97635 3.99825 4.04222 4.06031 4.10527 Alpha virt. eigenvalues -- 4.11975 4.19110 4.20433 4.22355 4.22775 Alpha virt. eigenvalues -- 4.23901 4.29697 4.36256 4.38260 4.47333 Alpha virt. eigenvalues -- 4.52808 4.57766 4.65321 4.80133 4.90434 Alpha virt. eigenvalues -- 5.07704 5.08758 5.15022 5.28128 5.33136 Alpha virt. eigenvalues -- 5.39666 5.48817 5.86696 6.05290 6.11433 Alpha virt. eigenvalues -- 6.79618 6.81516 6.86736 6.88170 6.98555 Alpha virt. eigenvalues -- 7.00587 7.04260 7.05023 7.17593 7.22389 Alpha virt. eigenvalues -- 7.24954 7.26265 7.29755 7.42442 7.51540 Alpha virt. eigenvalues -- 23.67155 23.91030 23.93664 23.99695 24.02276 Alpha virt. eigenvalues -- 24.03851 24.07610 24.13560 24.15441 24.18816 Alpha virt. eigenvalues -- 24.19524 50.00862 50.02322 50.04981 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.788516 -0.686261 0.459094 -0.438191 0.192365 -0.030582 2 C -0.686261 7.215479 -1.755694 1.608416 -1.088844 -0.075499 3 C 0.459094 -1.755694 7.938993 -1.128412 0.545906 -0.571316 4 C -0.438191 1.608416 -1.128412 18.147219 -5.129858 -3.849178 5 C 0.192365 -1.088844 0.545906 -5.129858 11.354260 -0.263106 6 C -0.030582 -0.075499 -0.571316 -3.849178 -0.263106 9.293589 7 C -0.084356 0.315000 0.047598 0.039626 -0.014142 -0.339398 8 C 0.130881 -0.066192 -0.100116 -2.935329 -0.033095 0.957870 9 H -0.021505 0.021284 -0.104254 0.018655 0.006266 0.025911 10 H 0.002253 -0.003955 0.025330 -0.024242 0.020630 -0.068580 11 H 0.000192 0.002066 0.000690 0.020367 -0.143291 0.494500 12 O -0.003526 -0.007029 0.051479 -0.613831 0.653925 -0.012642 13 C 0.002922 -0.041980 -0.093202 -0.704170 0.053411 0.452946 14 C -0.000437 0.002749 -0.014176 0.187170 -0.117452 -0.098612 15 C 0.000067 -0.001107 -0.007147 -0.039826 -0.027350 0.014093 16 H -0.000000 0.000004 0.000134 0.000229 0.001737 -0.000563 17 H 0.000000 0.000005 -0.000025 0.002829 0.002496 -0.004364 18 H 0.000000 -0.000003 -0.000125 -0.001703 -0.001499 0.002911 19 H 0.000003 0.000118 0.002058 0.024407 -0.014336 -0.009670 20 H -0.000000 0.000041 -0.000859 -0.003050 0.000207 0.007601 21 O -0.000152 -0.001157 -0.019745 -0.074799 -0.019750 0.068638 22 H 0.006941 -0.024173 -0.049031 0.433229 -0.065678 0.024996 23 O 0.006225 0.147801 0.040330 -0.011584 0.152931 -0.020636 24 H 0.428260 -0.029173 -0.017574 0.002102 0.001141 -0.000132 25 H 0.386535 -0.018788 -0.010939 0.014256 -0.002774 0.001857 26 H 0.387215 -0.014383 -0.015740 0.009884 -0.003049 0.000332 7 8 9 10 11 12 1 C -0.084356 0.130881 -0.021505 0.002253 0.000192 -0.003526 2 C 0.315000 -0.066192 0.021284 -0.003955 0.002066 -0.007029 3 C 0.047598 -0.100116 -0.104254 0.025330 0.000690 0.051479 4 C 0.039626 -2.935329 0.018655 -0.024242 0.020367 -0.613831 5 C -0.014142 -0.033095 0.006266 0.020630 -0.143291 0.653925 6 C -0.339398 0.957870 0.025911 -0.068580 0.494500 -0.012642 7 C 6.750833 -0.708548 -0.012062 0.404233 -0.051283 -0.060373 8 C -0.708548 9.282895 0.393751 -0.018902 0.029093 -0.024961 9 H -0.012062 0.393751 0.582140 -0.005672 -0.000397 0.000242 10 H 0.404233 -0.018902 -0.005672 0.583585 -0.005625 -0.000605 11 H -0.051283 0.029093 -0.000397 -0.005625 0.561717 -0.001999 12 O -0.060373 -0.024961 0.000242 -0.000605 -0.001999 8.350253 13 C -0.017727 0.110571 0.000053 0.000284 0.001260 0.274711 14 C -0.008912 -0.008692 0.000028 -0.000147 -0.002550 -0.157363 15 C 0.004919 0.002922 0.000001 0.000006 -0.000548 0.000369 16 H -0.000112 -0.000014 0.000000 -0.000000 -0.000001 -0.000539 17 H -0.000455 -0.000023 -0.000000 -0.000000 0.000020 -0.000032 18 H 0.000494 0.000012 -0.000000 0.000000 0.000000 0.000118 19 H -0.000979 0.000248 -0.000000 -0.000000 0.000026 0.005291 20 H 0.000455 -0.000094 -0.000000 0.000000 -0.000021 0.003708 21 O -0.000270 0.011007 0.000017 -0.000020 -0.008005 -0.083845 22 H -0.009327 0.024489 -0.000377 0.000106 -0.000257 0.002603 23 O 0.000328 -0.147899 0.000363 0.000015 0.000005 -0.000716 24 H 0.000637 -0.005117 0.000136 -0.000002 -0.000000 0.000000 25 H 0.007187 -0.011849 -0.000852 -0.000002 0.000000 0.000011 26 H 0.013858 -0.013026 -0.000825 -0.000007 0.000000 -0.000003 13 14 15 16 17 18 1 C 0.002922 -0.000437 0.000067 -0.000000 0.000000 0.000000 2 C -0.041980 0.002749 -0.001107 0.000004 0.000005 -0.000003 3 C -0.093202 -0.014176 -0.007147 0.000134 -0.000025 -0.000125 4 C -0.704170 0.187170 -0.039826 0.000229 0.002829 -0.001703 5 C 0.053411 -0.117452 -0.027350 0.001737 0.002496 -0.001499 6 C 0.452946 -0.098612 0.014093 -0.000563 -0.004364 0.002911 7 C -0.017727 -0.008912 0.004919 -0.000112 -0.000455 0.000494 8 C 0.110571 -0.008692 0.002922 -0.000014 -0.000023 0.000012 9 H 0.000053 0.000028 0.000001 0.000000 -0.000000 -0.000000 10 H 0.000284 -0.000147 0.000006 -0.000000 -0.000000 0.000000 11 H 0.001260 -0.002550 -0.000548 -0.000001 0.000020 0.000000 12 O 0.274711 -0.157363 0.000369 -0.000539 -0.000032 0.000118 13 C 5.180116 0.121972 0.019613 0.019794 -0.005283 -0.001587 14 C 0.121972 5.170521 0.228849 -0.040284 -0.048264 -0.054749 15 C 0.019613 0.228849 5.134961 0.393656 0.429855 0.432562 16 H 0.019794 -0.040284 0.393656 0.573757 -0.029541 -0.028613 17 H -0.005283 -0.048264 0.429855 -0.029541 0.551922 -0.027964 18 H -0.001587 -0.054749 0.432562 -0.028613 -0.027964 0.544679 19 H -0.046871 0.430677 -0.039143 -0.004921 0.006791 -0.005255 20 H -0.027223 0.409444 -0.038350 -0.004670 -0.005645 0.006728 21 O 0.428810 0.043992 -0.027078 0.001067 -0.002196 -0.001022 22 H 0.004210 -0.002374 0.000321 -0.000000 0.000000 0.000002 23 O 0.000445 0.000148 0.000016 0.000000 -0.000000 -0.000000 24 H -0.000005 -0.000001 -0.000000 -0.000000 0.000000 -0.000000 25 H 0.000098 0.000001 0.000000 0.000000 -0.000000 0.000000 26 H -0.000096 -0.000001 -0.000000 0.000000 -0.000000 0.000000 19 20 21 22 23 24 1 C 0.000003 -0.000000 -0.000152 0.006941 0.006225 0.428260 2 C 0.000118 0.000041 -0.001157 -0.024173 0.147801 -0.029173 3 C 0.002058 -0.000859 -0.019745 -0.049031 0.040330 -0.017574 4 C 0.024407 -0.003050 -0.074799 0.433229 -0.011584 0.002102 5 C -0.014336 0.000207 -0.019750 -0.065678 0.152931 0.001141 6 C -0.009670 0.007601 0.068638 0.024996 -0.020636 -0.000132 7 C -0.000979 0.000455 -0.000270 -0.009327 0.000328 0.000637 8 C 0.000248 -0.000094 0.011007 0.024489 -0.147899 -0.005117 9 H -0.000000 -0.000000 0.000017 -0.000377 0.000363 0.000136 10 H -0.000000 0.000000 -0.000020 0.000106 0.000015 -0.000002 11 H 0.000026 -0.000021 -0.008005 -0.000257 0.000005 -0.000000 12 O 0.005291 0.003708 -0.083845 0.002603 -0.000716 0.000000 13 C -0.046871 -0.027223 0.428810 0.004210 0.000445 -0.000005 14 C 0.430677 0.409444 0.043992 -0.002374 0.000148 -0.000001 15 C -0.039143 -0.038350 -0.027078 0.000321 0.000016 -0.000000 16 H -0.004921 -0.004670 0.001067 -0.000000 0.000000 -0.000000 17 H 0.006791 -0.005645 -0.002196 0.000000 -0.000000 0.000000 18 H -0.005255 0.006728 -0.001022 0.000002 -0.000000 -0.000000 19 H 0.555877 -0.034296 -0.002309 -0.000001 -0.000002 0.000000 20 H -0.034296 0.559131 -0.001449 0.000025 -0.000000 0.000000 21 O -0.002309 -0.001449 8.086914 -0.000301 0.000004 0.000000 22 H -0.000001 0.000025 -0.000301 0.511420 0.010235 -0.000030 23 O -0.000002 -0.000000 0.000004 0.010235 8.275834 0.003850 24 H 0.000000 0.000000 0.000000 -0.000030 0.003850 0.506639 25 H 0.000000 0.000000 -0.000000 -0.000003 0.002312 -0.021201 26 H 0.000000 -0.000000 0.000000 -0.000007 0.002308 -0.021420 25 26 1 C 0.386535 0.387215 2 C -0.018788 -0.014383 3 C -0.010939 -0.015740 4 C 0.014256 0.009884 5 C -0.002774 -0.003049 6 C 0.001857 0.000332 7 C 0.007187 0.013858 8 C -0.011849 -0.013026 9 H -0.000852 -0.000825 10 H -0.000002 -0.000007 11 H 0.000000 0.000000 12 O 0.000011 -0.000003 13 C 0.000098 -0.000096 14 C 0.000001 -0.000001 15 C 0.000000 -0.000000 16 H 0.000000 0.000000 17 H -0.000000 -0.000000 18 H 0.000000 0.000000 19 H 0.000000 0.000000 20 H 0.000000 -0.000000 21 O -0.000000 0.000000 22 H -0.000003 -0.000007 23 O 0.002312 0.002308 24 H -0.021201 -0.021420 25 H 0.546090 -0.033594 26 H -0.033594 0.547948 Mulliken charges: 1 1 C -0.526457 2 C 0.501274 3 C 0.776743 4 C 0.445785 5 C -0.061050 6 C -0.000966 7 C -0.277223 8 C -0.869882 9 H 0.097099 10 H 0.091319 11 H 0.104039 12 O -0.375248 13 C 0.266926 14 C -0.041535 15 C -0.481661 16 H 0.118880 17 H 0.129873 18 H 0.135012 19 H 0.132285 20 H 0.128318 21 O -0.398351 22 H 0.132982 23 O -0.462312 24 H 0.151889 25 H 0.141656 26 H 0.140607 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.092305 2 C 0.501274 3 C 0.776743 4 C 0.578767 5 C -0.061050 6 C 0.103073 7 C -0.185904 8 C -0.772783 12 O -0.375248 13 C 0.266926 14 C 0.219067 15 C -0.097896 21 O -0.398351 23 O -0.462312 Electronic spatial extent (au): = 3934.2364 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3589 Y= 2.2329 Z= -1.1761 Tot= 2.5491 Quadrupole moment (field-independent basis, Debye-Ang): XX= -69.3676 YY= -84.1042 ZZ= -86.6257 XY= -13.0336 XZ= -6.3155 YZ= -2.0393 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.6649 YY= -4.0717 ZZ= -6.5932 XY= -13.0336 XZ= -6.3155 YZ= -2.0393 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.9500 YYY= 23.9592 ZZZ= 0.9821 XYY= 25.7880 XXY= 10.5138 XXZ= -8.6526 XZZ= -2.3983 YZZ= -7.6157 YYZ= -1.0470 XYZ= -5.6877 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3988.4941 YYYY= -756.4922 ZZZZ= -209.7027 XXXY= -97.7142 XXXZ= -67.6495 YYYX= -54.0576 YYYZ= 3.3566 ZZZX= -7.8208 ZZZY= 1.3524 XXYY= -894.8762 XXZZ= -762.7268 YYZZ= -171.1397 XXYZ= -9.9459 YYXZ= -6.0539 ZZXY= 5.7703 N-N= 8.357809945146D+02 E-N=-3.193827031243D+03 KE= 6.496919985237D+02 B after Tr= 0.009614 0.024458 0.031095 Rot= 0.999723 -0.010534 -0.003468 -0.020783 Ang= -2.70 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,6,B6,5,A5,4,D4,0 C,3,B7,4,A6,5,D5,0 H,8,B8,3,A7,4,D6,0 H,7,B9,8,A8,3,D7,0 H,6,B10,5,A9,4,D8,0 O,5,B11,6,A10,7,D9,0 C,12,B12,5,A11,6,D10,0 C,13,B13,12,A12,5,D11,0 C,14,B14,13,A13,12,D12,0 H,15,B15,14,A14,13,D13,0 H,15,B16,14,A15,13,D14,0 H,15,B17,14,A16,13,D15,0 H,14,B18,15,A17,16,D16,0 H,14,B19,15,A18,16,D17,0 O,13,B20,14,A19,15,D18,0 H,4,B21,5,A20,6,D19,0 O,2,B22,1,A21,3,D20,0 H,1,B23,2,A22,3,D21,0 H,1,B24,2,A23,3,D22,0 H,1,B25,2,A24,3,D23,0 Variables: B1=1.51506049 B2=1.50014335 B3=1.39827172 B4=1.38100331 B5=1.39103084 B6=1.3886151 B7=1.3967355 B8=1.08181731 B9=1.08304437 B10=1.08129103 B11=1.39566434 B12=1.37255025 B13=1.50971967 B14=1.52410029 B15=1.09142241 B16=1.09071681 B17=1.09050714 B18=1.09430075 B19=1.09426177 B20=1.19901994 B21=1.08184616 B22=1.21529194 B23=1.08771853 B24=1.09298843 B25=1.09310577 A1=118.92222833 A2=118.02872245 A3=119.84578965 A4=121.24482431 A5=118.95250998 A6=119.24305926 A7=120.52003585 A8=119.96838323 A9=120.1604396 A10=121.33648237 A11=119.4656211 A12=109.83091914 A13=113.26507919 A14=110.16295825 A15=111.22527355 A16=111.15898048 A17=111.45927947 A18=111.59890944 A19=126.43943096 A20=120.67721279 A21=120.57020678 A22=108.70958362 A23=110.9322857 A24=110.89230947 D1=178.96705485 D2=179.86429716 D3=-0.11957992 D4=0.32775842 D5=-0.18011632 D6=-179.88291056 D7=179.92966854 D8=179.92385272 D9=176.26355339 D10=60.91357468 D11=179.1069244 D12=179.0457082 D13=179.66463333 D14=-60.21038488 D15=59.54501394 D16=58.58793389 D17=-58.94359342 D18=-1.22442943 D19=179.56746777 D20=179.95531355 D21=-179.53435793 D22=-59.13006343 D23=60.16688768 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-311+G(2d,p)\C11H12O3\ESSELMAN\15-Ma y-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C11H12O3 nucleophilic acyl substitution product C1\\0,1\C,0.0603092113,0.3906299212,0.0728496809\ C,0.0467045124,0.2139895751,1.5775162179\C,1.3411157345,-0.0483188531, 2.2889401006\C,1.3100644974,-0.1864717039,3.6800236405\C,2.4794475957, -0.4314439833,4.3726287974\C,3.6982930418,-0.5474472409,3.7123820058\C ,3.7308277713,-0.4060408078,2.3313687559\C,2.5621288323,-0.1572874637, 1.6195202681\H,2.6102747022,-0.0520421927,0.5439115516\H,4.6752947569, -0.4909211068,1.8081455135\H,4.6034498509,-0.738203411,4.2722869296\O, 2.3765801433,-0.640607174,5.7486912972\C,3.0842020215,0.161973675,6.60 83595209\C,2.7973754887,-0.2380009489,8.0355961291\C,3.5640029689,0.59 1461197,9.0589028094\H,3.3152760061,0.2649601566,10.0702063465\H,4.641 3385921,0.4909876016,8.9213667385\H,3.3193651865,1.6504530193,8.970051 8375\H,1.7162001252,-0.157878621,8.1843723892\H,3.0251072341,-1.304195 3503,8.1292795451\O,3.810764593,1.0453300526,6.2485857706\H,0.36607413 48,-0.1048503042,4.2021455146\O,-0.9954549102,0.2843582227,2.198713841 2\H,-0.9561259403,0.5789872211,-0.2655476019\H,0.7012685179,1.22739997 85,-0.2163055598\H,0.4473607234,-0.5043355844,-0.4212232756\\Version=E S64L-G16RevC.01\State=1-A\HF=-652.2878697\RMSD=5.125e-09\RMSF=4.185e-0 6\Dipole=0.8060088,-0.569559,-0.1780738\Quadrupole=-9.0075217,-4.57689 79,13.5844196,-2.9594935,-3.0089536,-2.2703572\PG=C01 [X(C11H12O3)]\\@ The archive entry for this job was punched. THOSE WHO TRY TO PASS CHEMISTRY OFF AS A NEW SCIENCE SHOW HOW LITTLE KNOWLEDGE THEY HAVE OF THE CHARACTER AND LITERATURE OF THE ANCIENTS. -- NICOLAS LEFEVRE "COURS DE CHYMIE" J.-N.LELOUP, PARIS, 1751 Job cpu time: 0 days 5 hours 18 minutes 48.6 seconds. Elapsed time: 0 days 0 hours 20 minutes 5.3 seconds. File lengths (MBytes): RWF= 132 Int= 0 D2E= 0 Chk= 20 Scr= 1 Normal termination of Gaussian 16 at Fri May 15 09:04:17 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=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-1704971/385055/Gau-117765.chk" -------------------------------------------------- C11H12O3 nucleophilic acyl substitution product C1 -------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0603092113,0.3906299212,0.0728496809 C,0,0.0467045124,0.2139895751,1.5775162179 C,0,1.3411157345,-0.0483188531,2.2889401006 C,0,1.3100644974,-0.1864717039,3.6800236405 C,0,2.4794475957,-0.4314439833,4.3726287974 C,0,3.6982930418,-0.5474472409,3.7123820058 C,0,3.7308277713,-0.4060408078,2.3313687559 C,0,2.5621288323,-0.1572874637,1.6195202681 H,0,2.6102747022,-0.0520421927,0.5439115516 H,0,4.6752947569,-0.4909211068,1.8081455135 H,0,4.6034498509,-0.738203411,4.2722869296 O,0,2.3765801433,-0.640607174,5.7486912972 C,0,3.0842020215,0.161973675,6.6083595209 C,0,2.7973754887,-0.2380009489,8.0355961291 C,0,3.5640029689,0.591461197,9.0589028094 H,0,3.3152760061,0.2649601566,10.0702063465 H,0,4.6413385921,0.4909876016,8.9213667385 H,0,3.3193651865,1.6504530193,8.9700518375 H,0,1.7162001252,-0.157878621,8.1843723892 H,0,3.0251072341,-1.3041953503,8.1292795451 O,0,3.810764593,1.0453300526,6.2485857706 H,0,0.3660741348,-0.1048503042,4.2021455146 O,0,-0.9954549102,0.2843582227,2.1987138412 H,0,-0.9561259403,0.5789872211,-0.2655476019 H,0,0.7012685179,1.2273999785,-0.2163055598 H,0,0.4473607234,-0.5043355844,-0.4212232756 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5151 calculate D2E/DX2 analytically ! ! R2 R(1,24) 1.0877 calculate D2E/DX2 analytically ! ! R3 R(1,25) 1.093 calculate D2E/DX2 analytically ! ! R4 R(1,26) 1.0931 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5001 calculate D2E/DX2 analytically ! ! R6 R(2,23) 1.2153 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3983 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.3967 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.381 calculate D2E/DX2 analytically ! ! R10 R(4,22) 1.0818 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.391 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.3957 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3886 calculate D2E/DX2 analytically ! ! R14 R(6,11) 1.0813 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.3908 calculate D2E/DX2 analytically ! ! R16 R(7,10) 1.083 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.0818 calculate D2E/DX2 analytically ! ! R18 R(12,13) 1.3726 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.5097 calculate D2E/DX2 analytically ! ! R20 R(13,21) 1.199 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.5241 calculate D2E/DX2 analytically ! ! R22 R(14,19) 1.0943 calculate D2E/DX2 analytically ! ! R23 R(14,20) 1.0943 calculate D2E/DX2 analytically ! ! R24 R(15,16) 1.0914 calculate D2E/DX2 analytically ! ! R25 R(15,17) 1.0907 calculate D2E/DX2 analytically ! ! R26 R(15,18) 1.0905 calculate D2E/DX2 analytically ! ! A1 A(2,1,24) 108.7096 calculate D2E/DX2 analytically ! ! A2 A(2,1,25) 110.9323 calculate D2E/DX2 analytically ! ! A3 A(2,1,26) 110.8923 calculate D2E/DX2 analytically ! ! A4 A(24,1,25) 109.4582 calculate D2E/DX2 analytically ! ! A5 A(24,1,26) 109.3927 calculate D2E/DX2 analytically ! ! A6 A(25,1,26) 107.4328 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.9222 calculate D2E/DX2 analytically ! ! A8 A(1,2,23) 120.5702 calculate D2E/DX2 analytically ! ! A9 A(3,2,23) 120.5075 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 118.0287 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 122.7282 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 119.2431 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 119.8458 calculate D2E/DX2 analytically ! ! A14 A(3,4,22) 119.4763 calculate D2E/DX2 analytically ! ! A15 A(5,4,22) 120.6772 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 121.2448 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 117.3002 calculate D2E/DX2 analytically ! ! A18 A(6,5,12) 121.3365 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 118.9525 calculate D2E/DX2 analytically ! ! A20 A(5,6,11) 120.1604 calculate D2E/DX2 analytically ! ! A21 A(7,6,11) 120.8858 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 120.4996 calculate D2E/DX2 analytically ! ! A23 A(6,7,10) 119.5321 calculate D2E/DX2 analytically ! ! A24 A(8,7,10) 119.9684 calculate D2E/DX2 analytically ! ! A25 A(3,8,7) 120.2132 calculate D2E/DX2 analytically ! ! A26 A(3,8,9) 120.52 calculate D2E/DX2 analytically ! ! A27 A(7,8,9) 119.2666 calculate D2E/DX2 analytically ! ! A28 A(5,12,13) 119.4656 calculate D2E/DX2 analytically ! ! A29 A(12,13,14) 109.8309 calculate D2E/DX2 analytically ! ! A30 A(12,13,21) 123.7291 calculate D2E/DX2 analytically ! ! A31 A(14,13,21) 126.4394 calculate D2E/DX2 analytically ! ! A32 A(13,14,15) 113.2651 calculate D2E/DX2 analytically ! ! A33 A(13,14,19) 107.2678 calculate D2E/DX2 analytically ! ! A34 A(13,14,20) 107.4296 calculate D2E/DX2 analytically ! ! A35 A(15,14,19) 111.4593 calculate D2E/DX2 analytically ! ! A36 A(15,14,20) 111.5989 calculate D2E/DX2 analytically ! ! A37 A(19,14,20) 105.3859 calculate D2E/DX2 analytically ! ! A38 A(14,15,16) 110.163 calculate D2E/DX2 analytically ! ! A39 A(14,15,17) 111.2253 calculate D2E/DX2 analytically ! ! A40 A(14,15,18) 111.159 calculate D2E/DX2 analytically ! ! A41 A(16,15,17) 108.3234 calculate D2E/DX2 analytically ! ! A42 A(16,15,18) 108.3535 calculate D2E/DX2 analytically ! ! A43 A(17,15,18) 107.5034 calculate D2E/DX2 analytically ! ! D1 D(24,1,2,3) -179.5344 calculate D2E/DX2 analytically ! ! D2 D(24,1,2,23) 0.421 calculate D2E/DX2 analytically ! ! D3 D(25,1,2,3) -59.1301 calculate D2E/DX2 analytically ! ! D4 D(25,1,2,23) 120.8253 calculate D2E/DX2 analytically ! ! D5 D(26,1,2,3) 60.1669 calculate D2E/DX2 analytically ! ! D6 D(26,1,2,23) -119.8778 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 178.9671 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,8) -0.9869 calculate D2E/DX2 analytically ! ! D9 D(23,2,3,4) -0.9883 calculate D2E/DX2 analytically ! ! D10 D(23,2,3,8) 179.0578 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 179.8643 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,22) 0.1735 calculate D2E/DX2 analytically ! ! D13 D(8,3,4,5) -0.1801 calculate D2E/DX2 analytically ! ! D14 D(8,3,4,22) -179.8709 calculate D2E/DX2 analytically ! ! D15 D(2,3,8,7) -179.7776 calculate D2E/DX2 analytically ! ! D16 D(2,3,8,9) 0.0705 calculate D2E/DX2 analytically ! ! D17 D(4,3,8,7) 0.269 calculate D2E/DX2 analytically ! ! D18 D(4,3,8,9) -179.8829 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) -0.1196 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,12) -176.2134 calculate D2E/DX2 analytically ! ! D21 D(22,4,5,6) 179.5675 calculate D2E/DX2 analytically ! ! D22 D(22,4,5,12) 3.4737 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,7) 0.3278 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,11) 179.9239 calculate D2E/DX2 analytically ! ! D25 D(12,5,6,7) 176.2636 calculate D2E/DX2 analytically ! ! D26 D(12,5,6,11) -4.1404 calculate D2E/DX2 analytically ! ! D27 D(4,5,12,13) -122.9965 calculate D2E/DX2 analytically ! ! D28 D(6,5,12,13) 60.9136 calculate D2E/DX2 analytically ! ! D29 D(5,6,7,8) -0.2361 calculate D2E/DX2 analytically ! ! D30 D(5,6,7,10) 179.7741 calculate D2E/DX2 analytically ! ! D31 D(11,6,7,8) -179.8292 calculate D2E/DX2 analytically ! ! D32 D(11,6,7,10) 0.181 calculate D2E/DX2 analytically ! ! D33 D(6,7,8,3) -0.06 calculate D2E/DX2 analytically ! ! D34 D(6,7,8,9) -179.91 calculate D2E/DX2 analytically ! ! D35 D(10,7,8,3) 179.9297 calculate D2E/DX2 analytically ! ! D36 D(10,7,8,9) 0.0797 calculate D2E/DX2 analytically ! ! D37 D(5,12,13,14) 179.1069 calculate D2E/DX2 analytically ! ! D38 D(5,12,13,21) -0.6318 calculate D2E/DX2 analytically ! ! D39 D(12,13,14,15) 179.0457 calculate D2E/DX2 analytically ! ! D40 D(12,13,14,19) -57.5417 calculate D2E/DX2 analytically ! ! D41 D(12,13,14,20) 55.3383 calculate D2E/DX2 analytically ! ! D42 D(21,13,14,15) -1.2244 calculate D2E/DX2 analytically ! ! D43 D(21,13,14,19) 122.1881 calculate D2E/DX2 analytically ! ! D44 D(21,13,14,20) -124.9318 calculate D2E/DX2 analytically ! ! D45 D(13,14,15,16) 179.6646 calculate D2E/DX2 analytically ! ! D46 D(13,14,15,17) -60.2104 calculate D2E/DX2 analytically ! ! D47 D(13,14,15,18) 59.545 calculate D2E/DX2 analytically ! ! D48 D(19,14,15,16) 58.5879 calculate D2E/DX2 analytically ! ! D49 D(19,14,15,17) 178.7129 calculate D2E/DX2 analytically ! ! D50 D(19,14,15,18) -61.5317 calculate D2E/DX2 analytically ! ! D51 D(20,14,15,16) -58.9436 calculate D2E/DX2 analytically ! ! D52 D(20,14,15,17) 61.1814 calculate D2E/DX2 analytically ! ! D53 D(20,14,15,18) -179.0632 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 0.060309 0.390630 0.072850 2 6 0 0.046705 0.213990 1.577516 3 6 0 1.341116 -0.048319 2.288940 4 6 0 1.310064 -0.186472 3.680024 5 6 0 2.479448 -0.431444 4.372629 6 6 0 3.698293 -0.547447 3.712382 7 6 0 3.730828 -0.406041 2.331369 8 6 0 2.562129 -0.157287 1.619520 9 1 0 2.610275 -0.052042 0.543912 10 1 0 4.675295 -0.490921 1.808146 11 1 0 4.603450 -0.738203 4.272287 12 8 0 2.376580 -0.640607 5.748691 13 6 0 3.084202 0.161974 6.608360 14 6 0 2.797375 -0.238001 8.035596 15 6 0 3.564003 0.591461 9.058903 16 1 0 3.315276 0.264960 10.070206 17 1 0 4.641339 0.490988 8.921367 18 1 0 3.319365 1.650453 8.970052 19 1 0 1.716200 -0.157879 8.184372 20 1 0 3.025107 -1.304195 8.129280 21 8 0 3.810765 1.045330 6.248586 22 1 0 0.366074 -0.104850 4.202146 23 8 0 -0.995455 0.284358 2.198714 24 1 0 -0.956126 0.578987 -0.265548 25 1 0 0.701269 1.227400 -0.216306 26 1 0 0.447361 -0.504336 -0.421223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515060 0.000000 3 C 2.596959 1.500143 0.000000 4 C 3.860912 2.485354 1.398272 0.000000 5 C 5.001613 3.761313 2.405066 1.381003 0.000000 6 C 5.230785 4.297853 2.798500 2.415572 1.391031 7 C 4.382727 3.811233 2.416710 2.779780 2.394439 8 C 2.991907 2.543024 1.396735 2.411263 2.767960 9 H 2.630624 2.776869 2.157754 3.397619 3.849693 10 H 5.008640 4.687637 3.397618 3.862822 3.376664 11 H 6.288852 5.378884 3.879746 3.391397 2.148384 12 O 6.216409 4.853592 3.659627 2.371304 1.395664 13 C 7.204797 5.876945 4.662613 3.441530 2.390892 14 C 8.443461 7.034009 5.931334 4.602799 3.681824 15 C 9.647039 8.275568 7.154225 5.883686 4.917699 16 H 10.514644 9.100107 8.033900 6.712607 5.800515 17 H 9.964545 8.667152 7.427746 6.247241 5.120124 18 H 9.558703 8.211170 7.171928 5.949452 5.116254 19 H 8.296966 6.824665 5.908368 4.522712 3.897021 20 H 8.750344 7.355363 6.206659 4.897607 3.895108 21 O 7.254948 6.056250 4.793123 3.790560 2.733584 22 H 4.170141 2.663144 2.148082 1.081846 2.145245 23 O 2.375969 1.215292 2.361859 2.780536 4.160917 24 H 1.087719 2.129736 3.492312 4.614009 5.859763 25 H 1.092988 2.161770 2.883248 4.189397 5.193458 26 H 1.093106 2.161360 2.889937 4.203037 5.207275 6 7 8 9 10 6 C 0.000000 7 C 1.388615 0.000000 8 C 2.413123 1.390850 0.000000 9 H 3.386505 2.139149 1.081817 0.000000 10 H 2.140991 1.083044 2.147641 2.460734 0.000000 11 H 1.081291 2.153826 3.397297 4.283030 2.477560 12 O 2.429436 3.683355 4.161500 5.243163 4.564471 13 C 3.044187 4.362730 5.026232 6.086702 5.099010 14 C 4.426917 5.782541 6.420894 7.496327 6.509354 15 C 5.468129 6.803128 7.543791 8.592367 7.414850 16 H 6.420953 7.778980 8.494682 9.557605 8.407298 17 H 5.394553 6.712806 7.619733 8.637237 7.180753 18 H 5.711168 6.962082 7.607342 8.625610 7.597166 19 H 4.907051 6.194995 6.619130 7.693323 7.037288 20 H 4.531537 5.909356 6.626214 7.699207 6.583409 21 O 2.996985 4.178212 4.943038 5.932007 4.777551 22 H 3.396976 3.861617 3.390481 4.292074 4.944661 23 O 5.001436 4.778284 3.631380 3.981560 5.736811 24 H 6.225463 5.448100 4.058780 3.711150 6.095720 25 H 5.250412 4.282173 2.958110 2.420580 4.779531 26 H 5.259003 4.285742 2.959277 2.411276 4.779717 11 12 13 14 15 11 H 0.000000 12 O 2.673620 0.000000 13 C 2.928424 1.372550 0.000000 14 C 4.204117 2.359893 1.509720 0.000000 15 C 5.075446 3.726321 2.533739 1.524100 0.000000 16 H 6.023421 4.514055 3.471078 2.158895 1.091422 17 H 4.808980 4.059003 2.807655 2.171685 1.090717 18 H 5.424348 4.063861 2.801511 2.170700 1.090507 19 H 4.896672 2.569372 2.111291 1.094301 2.177312 20 H 4.205699 2.555022 2.113372 1.094262 2.179019 21 O 2.777607 2.269177 1.199020 2.422251 2.857406 22 H 4.285021 2.592484 3.639956 4.541398 5.856594 23 O 6.057481 4.982823 6.008623 6.980517 8.242885 24 H 7.296288 6.983223 7.984281 9.146870 10.362292 25 H 6.264031 6.471268 7.306816 8.639152 9.727752 26 H 6.273501 6.465934 7.537369 8.781304 10.039274 16 17 18 19 20 16 H 0.000000 17 H 1.769001 0.000000 18 H 1.769166 1.759075 0.000000 19 H 2.508427 3.085551 2.541160 0.000000 20 H 2.512697 2.542103 3.086006 1.740780 0.000000 21 O 3.931828 2.853227 2.830905 3.095510 3.110392 22 H 6.577894 6.395620 5.876729 4.205209 4.891959 23 O 8.974585 8.775545 8.144624 6.586103 7.338939 24 H 11.187998 10.758194 10.233482 8.893000 9.479964 25 H 10.657000 9.978152 9.561515 8.574408 9.025408 26 H 10.903525 10.289028 10.054232 8.705531 8.966362 21 22 23 24 25 21 O 0.000000 22 H 4.168540 0.000000 23 O 6.330899 2.453362 0.000000 24 H 8.085459 4.709154 2.482124 0.000000 25 H 7.176137 4.627089 3.098470 1.780399 0.000000 26 H 7.628912 4.641307 3.093190 1.779775 1.762206 26 26 H 0.000000 Stoichiometry C11H12O3 Framework group C1[X(C11H12O3)] Deg. of freedom 72 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 -4.600161 -0.365346 0.386448 2 6 0 -3.221522 -0.932395 0.115859 3 6 0 -2.066839 0.012089 -0.042528 4 6 0 -0.799100 -0.532276 -0.269833 5 6 0 0.289916 0.302863 -0.423968 6 6 0 0.153444 1.685714 -0.360212 7 6 0 -1.104396 2.227155 -0.130142 8 6 0 -2.210825 1.399539 0.029021 9 1 0 -3.181708 1.842727 0.205938 10 1 0 -1.220772 3.302518 -0.075047 11 1 0 1.018302 2.323166 -0.482132 12 8 0 1.514942 -0.292310 -0.728860 13 6 0 2.592927 -0.077907 0.093256 14 6 0 3.791020 -0.836478 -0.424813 15 6 0 5.043066 -0.634339 0.420410 16 1 0 5.873742 -1.207918 0.005455 17 1 0 5.333448 0.416568 0.450975 18 1 0 4.880741 -0.959795 1.448484 19 1 0 3.509223 -1.892600 -0.476694 20 1 0 3.951132 -0.527414 -1.462239 21 8 0 2.555824 0.611294 1.073702 22 1 0 -0.683598 -1.606363 -0.328037 23 8 0 -3.053023 -2.132828 0.029232 24 1 0 -5.304188 -1.189239 0.479605 25 1 0 -4.606092 0.224450 1.306627 26 1 0 -4.917348 0.292952 -0.426520 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6704460 0.3140812 0.2775347 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 478 symmetry adapted cartesian basis functions of A symmetry. There are 450 symmetry adapted basis functions of A symmetry. 450 basis functions, 684 primitive gaussians, 478 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 835.7809945146 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 450 RedAO= T EigKep= 1.35D-06 NBF= 450 NBsUse= 450 1.00D-06 EigRej= -1.00D+00 NBFU= 450 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385055/Gau-117765.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) = -652.287869690 A.U. after 1 cycles NFock= 1 Conv=0.52D-08 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 450 NBasis= 450 NAE= 51 NBE= 51 NFC= 0 NFV= 0 NROrb= 450 NOA= 51 NOB= 51 NVA= 399 NVB= 399 **** Warning!!: The largest alpha MO coefficient is 0.18933825D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 27 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=11111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=5203604238. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 2.51D-14 1.23D-09 XBig12= 1.71D+02 7.20D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 2.51D-14 1.23D-09 XBig12= 5.38D+01 1.30D+00. 78 vectors produced by pass 2 Test12= 2.51D-14 1.23D-09 XBig12= 6.80D-01 8.16D-02. 78 vectors produced by pass 3 Test12= 2.51D-14 1.23D-09 XBig12= 2.37D-03 3.82D-03. 78 vectors produced by pass 4 Test12= 2.51D-14 1.23D-09 XBig12= 7.31D-06 2.42D-04. 72 vectors produced by pass 5 Test12= 2.51D-14 1.23D-09 XBig12= 1.27D-08 8.34D-06. 25 vectors produced by pass 6 Test12= 2.51D-14 1.23D-09 XBig12= 1.61D-11 3.86D-07. 3 vectors produced by pass 7 Test12= 2.51D-14 1.23D-09 XBig12= 1.91D-14 2.12D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 490 with 81 vectors. Isotropic polarizability for W= 0.000000 141.76 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.18649 -19.12706 -19.11759 -10.31574 -10.26983 Alpha occ. eigenvalues -- -10.25159 -10.19867 -10.19664 -10.19600 -10.19556 Alpha occ. eigenvalues -- -10.19444 -10.19068 -10.17973 -10.17092 -1.12552 Alpha occ. eigenvalues -- -1.05217 -1.04458 -0.88236 -0.80721 -0.78656 Alpha occ. eigenvalues -- -0.77151 -0.74490 -0.68916 -0.65231 -0.62759 Alpha occ. eigenvalues -- -0.60074 -0.53808 -0.52741 -0.51495 -0.50644 Alpha occ. eigenvalues -- -0.49459 -0.48055 -0.47256 -0.45575 -0.45192 Alpha occ. eigenvalues -- -0.43847 -0.43476 -0.41626 -0.40582 -0.40062 Alpha occ. eigenvalues -- -0.39181 -0.38651 -0.38099 -0.37350 -0.36378 Alpha occ. eigenvalues -- -0.36297 -0.33579 -0.29774 -0.27450 -0.26680 Alpha occ. eigenvalues -- -0.26414 Alpha virt. eigenvalues -- -0.07332 -0.03198 -0.00847 -0.00548 0.00105 Alpha virt. eigenvalues -- 0.01544 0.01952 0.02522 0.03222 0.03386 Alpha virt. eigenvalues -- 0.04078 0.04403 0.04689 0.05560 0.06170 Alpha virt. eigenvalues -- 0.06548 0.06836 0.07531 0.08160 0.08506 Alpha virt. eigenvalues -- 0.08620 0.09002 0.10249 0.10610 0.10831 Alpha virt. eigenvalues -- 0.11126 0.12145 0.12939 0.13204 0.13537 Alpha virt. eigenvalues -- 0.13934 0.14002 0.15032 0.15059 0.16097 Alpha virt. eigenvalues -- 0.16534 0.16676 0.16944 0.17435 0.17549 Alpha virt. eigenvalues -- 0.17860 0.19395 0.19640 0.20281 0.20781 Alpha virt. eigenvalues -- 0.21026 0.21092 0.21363 0.21925 0.21950 Alpha virt. eigenvalues -- 0.22070 0.22859 0.23754 0.23889 0.24084 Alpha virt. eigenvalues -- 0.24593 0.25379 0.25813 0.26467 0.26490 Alpha virt. eigenvalues -- 0.27049 0.27264 0.28275 0.28939 0.29467 Alpha virt. eigenvalues -- 0.29822 0.30154 0.30347 0.31318 0.31516 Alpha virt. eigenvalues -- 0.31920 0.32877 0.33020 0.33512 0.35171 Alpha virt. eigenvalues -- 0.35537 0.37041 0.37318 0.37670 0.38566 Alpha virt. eigenvalues -- 0.39811 0.41049 0.41372 0.42019 0.43339 Alpha virt. eigenvalues -- 0.45377 0.46311 0.46515 0.47412 0.49047 Alpha virt. eigenvalues -- 0.49575 0.49825 0.50512 0.50692 0.51905 Alpha virt. eigenvalues -- 0.52696 0.53540 0.54046 0.54384 0.55474 Alpha virt. eigenvalues -- 0.55943 0.56181 0.57964 0.58413 0.59273 Alpha virt. eigenvalues -- 0.59811 0.60289 0.61793 0.61825 0.62782 Alpha virt. eigenvalues -- 0.63044 0.63544 0.64015 0.65388 0.66508 Alpha virt. eigenvalues -- 0.66632 0.67405 0.68198 0.68271 0.68767 Alpha virt. eigenvalues -- 0.69535 0.69967 0.70397 0.70914 0.72243 Alpha virt. eigenvalues -- 0.72367 0.73430 0.74509 0.74802 0.76301 Alpha virt. eigenvalues -- 0.76605 0.77870 0.78827 0.79884 0.80647 Alpha virt. eigenvalues -- 0.82060 0.82853 0.83724 0.84068 0.84682 Alpha virt. eigenvalues -- 0.85037 0.85989 0.86522 0.88324 0.90461 Alpha virt. eigenvalues -- 0.90846 0.93250 0.94126 0.94704 0.96445 Alpha virt. eigenvalues -- 0.99216 1.00132 1.00907 1.03010 1.03594 Alpha virt. eigenvalues -- 1.03753 1.06194 1.07414 1.09364 1.09853 Alpha virt. eigenvalues -- 1.10864 1.11840 1.12133 1.13303 1.13804 Alpha virt. eigenvalues -- 1.14721 1.14885 1.16147 1.17038 1.17716 Alpha virt. eigenvalues -- 1.18253 1.20145 1.20825 1.21757 1.21954 Alpha virt. eigenvalues -- 1.22380 1.23497 1.26881 1.27399 1.28771 Alpha virt. eigenvalues -- 1.29951 1.30768 1.31897 1.32250 1.33244 Alpha virt. eigenvalues -- 1.33815 1.34585 1.35569 1.36344 1.37472 Alpha virt. eigenvalues -- 1.38278 1.41525 1.44166 1.46165 1.46231 Alpha virt. eigenvalues -- 1.47085 1.49769 1.51035 1.52276 1.56255 Alpha virt. eigenvalues -- 1.57073 1.60776 1.62126 1.64019 1.65092 Alpha virt. eigenvalues -- 1.67616 1.68103 1.69020 1.70619 1.72321 Alpha virt. eigenvalues -- 1.72597 1.73475 1.74645 1.76847 1.77393 Alpha virt. eigenvalues -- 1.79952 1.80753 1.82162 1.84921 1.87982 Alpha virt. eigenvalues -- 1.90991 1.92148 1.92836 1.94519 1.96947 Alpha virt. eigenvalues -- 2.00763 2.01065 2.01491 2.04403 2.07478 Alpha virt. eigenvalues -- 2.09631 2.14975 2.15663 2.17363 2.20702 Alpha virt. eigenvalues -- 2.21746 2.23866 2.24944 2.26474 2.29375 Alpha virt. eigenvalues -- 2.30394 2.31699 2.34178 2.34667 2.36868 Alpha virt. eigenvalues -- 2.37263 2.40667 2.42688 2.42792 2.43543 Alpha virt. eigenvalues -- 2.48310 2.50324 2.56774 2.57507 2.58793 Alpha virt. eigenvalues -- 2.62110 2.63034 2.63949 2.64311 2.65351 Alpha virt. eigenvalues -- 2.65920 2.67805 2.68709 2.72208 2.75517 Alpha virt. eigenvalues -- 2.76341 2.78076 2.79565 2.80535 2.81526 Alpha virt. eigenvalues -- 2.82617 2.85149 2.86220 2.87365 2.91221 Alpha virt. eigenvalues -- 2.93094 2.95075 2.95485 2.96307 2.99561 Alpha virt. eigenvalues -- 3.04113 3.06948 3.09745 3.11899 3.13031 Alpha virt. eigenvalues -- 3.14939 3.18291 3.21318 3.21539 3.22990 Alpha virt. eigenvalues -- 3.25061 3.26904 3.27250 3.27934 3.29045 Alpha virt. eigenvalues -- 3.29860 3.30977 3.33388 3.34095 3.35556 Alpha virt. eigenvalues -- 3.35857 3.36385 3.36945 3.40343 3.40990 Alpha virt. eigenvalues -- 3.42534 3.43515 3.45500 3.45952 3.46454 Alpha virt. eigenvalues -- 3.47203 3.48615 3.50424 3.51712 3.53391 Alpha virt. eigenvalues -- 3.53610 3.56141 3.57274 3.57516 3.59859 Alpha virt. eigenvalues -- 3.60160 3.60534 3.61576 3.62861 3.65252 Alpha virt. eigenvalues -- 3.65539 3.68289 3.68748 3.69935 3.70174 Alpha virt. eigenvalues -- 3.74097 3.75905 3.78568 3.79216 3.79707 Alpha virt. eigenvalues -- 3.81962 3.85859 3.90693 3.91491 3.92896 Alpha virt. eigenvalues -- 3.97635 3.99825 4.04222 4.06031 4.10527 Alpha virt. eigenvalues -- 4.11975 4.19110 4.20433 4.22355 4.22775 Alpha virt. eigenvalues -- 4.23901 4.29697 4.36256 4.38260 4.47333 Alpha virt. eigenvalues -- 4.52808 4.57766 4.65321 4.80133 4.90434 Alpha virt. eigenvalues -- 5.07704 5.08758 5.15022 5.28128 5.33136 Alpha virt. eigenvalues -- 5.39666 5.48817 5.86696 6.05290 6.11433 Alpha virt. eigenvalues -- 6.79618 6.81516 6.86736 6.88170 6.98555 Alpha virt. eigenvalues -- 7.00587 7.04260 7.05023 7.17593 7.22389 Alpha virt. eigenvalues -- 7.24954 7.26265 7.29755 7.42442 7.51540 Alpha virt. eigenvalues -- 23.67155 23.91030 23.93664 23.99695 24.02276 Alpha virt. eigenvalues -- 24.03851 24.07610 24.13560 24.15441 24.18816 Alpha virt. eigenvalues -- 24.19524 50.00862 50.02322 50.04982 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.788516 -0.686261 0.459094 -0.438191 0.192365 -0.030582 2 C -0.686261 7.215479 -1.755693 1.608416 -1.088844 -0.075500 3 C 0.459094 -1.755693 7.938993 -1.128412 0.545906 -0.571315 4 C -0.438191 1.608416 -1.128412 18.147219 -5.129858 -3.849178 5 C 0.192365 -1.088844 0.545906 -5.129858 11.354259 -0.263106 6 C -0.030582 -0.075500 -0.571315 -3.849178 -0.263106 9.293589 7 C -0.084357 0.315000 0.047598 0.039626 -0.014142 -0.339398 8 C 0.130881 -0.066192 -0.100116 -2.935329 -0.033095 0.957870 9 H -0.021505 0.021284 -0.104254 0.018655 0.006266 0.025911 10 H 0.002253 -0.003955 0.025330 -0.024242 0.020630 -0.068580 11 H 0.000192 0.002066 0.000690 0.020367 -0.143291 0.494500 12 O -0.003526 -0.007029 0.051479 -0.613831 0.653925 -0.012642 13 C 0.002922 -0.041980 -0.093202 -0.704170 0.053411 0.452947 14 C -0.000437 0.002749 -0.014176 0.187170 -0.117452 -0.098612 15 C 0.000067 -0.001107 -0.007147 -0.039826 -0.027350 0.014093 16 H -0.000000 0.000004 0.000134 0.000229 0.001737 -0.000563 17 H 0.000000 0.000005 -0.000025 0.002829 0.002496 -0.004364 18 H 0.000000 -0.000003 -0.000125 -0.001703 -0.001499 0.002911 19 H 0.000003 0.000118 0.002058 0.024407 -0.014336 -0.009670 20 H -0.000000 0.000041 -0.000859 -0.003050 0.000207 0.007601 21 O -0.000152 -0.001157 -0.019745 -0.074799 -0.019750 0.068638 22 H 0.006941 -0.024173 -0.049031 0.433229 -0.065678 0.024996 23 O 0.006225 0.147801 0.040330 -0.011584 0.152931 -0.020636 24 H 0.428260 -0.029173 -0.017574 0.002102 0.001141 -0.000132 25 H 0.386535 -0.018788 -0.010939 0.014256 -0.002774 0.001857 26 H 0.387214 -0.014383 -0.015740 0.009884 -0.003049 0.000332 7 8 9 10 11 12 1 C -0.084357 0.130881 -0.021505 0.002253 0.000192 -0.003526 2 C 0.315000 -0.066192 0.021284 -0.003955 0.002066 -0.007029 3 C 0.047598 -0.100116 -0.104254 0.025330 0.000690 0.051479 4 C 0.039626 -2.935329 0.018655 -0.024242 0.020367 -0.613831 5 C -0.014142 -0.033095 0.006266 0.020630 -0.143291 0.653925 6 C -0.339398 0.957870 0.025911 -0.068580 0.494500 -0.012642 7 C 6.750833 -0.708548 -0.012062 0.404233 -0.051283 -0.060373 8 C -0.708548 9.282895 0.393751 -0.018902 0.029093 -0.024961 9 H -0.012062 0.393751 0.582140 -0.005672 -0.000397 0.000242 10 H 0.404233 -0.018902 -0.005672 0.583585 -0.005625 -0.000605 11 H -0.051283 0.029093 -0.000397 -0.005625 0.561717 -0.001999 12 O -0.060373 -0.024961 0.000242 -0.000605 -0.001999 8.350253 13 C -0.017727 0.110571 0.000053 0.000284 0.001260 0.274711 14 C -0.008912 -0.008692 0.000028 -0.000147 -0.002550 -0.157363 15 C 0.004919 0.002922 0.000001 0.000006 -0.000548 0.000369 16 H -0.000112 -0.000014 0.000000 -0.000000 -0.000001 -0.000539 17 H -0.000455 -0.000023 -0.000000 -0.000000 0.000020 -0.000032 18 H 0.000494 0.000012 -0.000000 0.000000 0.000000 0.000118 19 H -0.000979 0.000248 -0.000000 -0.000000 0.000026 0.005291 20 H 0.000455 -0.000094 -0.000000 0.000000 -0.000021 0.003708 21 O -0.000270 0.011007 0.000017 -0.000020 -0.008005 -0.083845 22 H -0.009327 0.024489 -0.000377 0.000106 -0.000257 0.002603 23 O 0.000328 -0.147899 0.000363 0.000015 0.000005 -0.000716 24 H 0.000637 -0.005117 0.000136 -0.000002 -0.000000 0.000000 25 H 0.007187 -0.011849 -0.000852 -0.000002 0.000000 0.000011 26 H 0.013858 -0.013026 -0.000825 -0.000007 0.000000 -0.000003 13 14 15 16 17 18 1 C 0.002922 -0.000437 0.000067 -0.000000 0.000000 0.000000 2 C -0.041980 0.002749 -0.001107 0.000004 0.000005 -0.000003 3 C -0.093202 -0.014176 -0.007147 0.000134 -0.000025 -0.000125 4 C -0.704170 0.187170 -0.039826 0.000229 0.002829 -0.001703 5 C 0.053411 -0.117452 -0.027350 0.001737 0.002496 -0.001499 6 C 0.452947 -0.098612 0.014093 -0.000563 -0.004364 0.002911 7 C -0.017727 -0.008912 0.004919 -0.000112 -0.000455 0.000494 8 C 0.110571 -0.008692 0.002922 -0.000014 -0.000023 0.000012 9 H 0.000053 0.000028 0.000001 0.000000 -0.000000 -0.000000 10 H 0.000284 -0.000147 0.000006 -0.000000 -0.000000 0.000000 11 H 0.001260 -0.002550 -0.000548 -0.000001 0.000020 0.000000 12 O 0.274711 -0.157363 0.000369 -0.000539 -0.000032 0.000118 13 C 5.180116 0.121972 0.019613 0.019794 -0.005283 -0.001587 14 C 0.121972 5.170521 0.228849 -0.040284 -0.048264 -0.054749 15 C 0.019613 0.228849 5.134961 0.393656 0.429855 0.432562 16 H 0.019794 -0.040284 0.393656 0.573757 -0.029541 -0.028613 17 H -0.005283 -0.048264 0.429855 -0.029541 0.551922 -0.027964 18 H -0.001587 -0.054749 0.432562 -0.028613 -0.027964 0.544679 19 H -0.046871 0.430677 -0.039143 -0.004921 0.006791 -0.005255 20 H -0.027223 0.409444 -0.038350 -0.004670 -0.005645 0.006728 21 O 0.428810 0.043992 -0.027078 0.001067 -0.002196 -0.001022 22 H 0.004210 -0.002374 0.000321 -0.000000 0.000000 0.000002 23 O 0.000445 0.000148 0.000016 0.000000 -0.000000 -0.000000 24 H -0.000005 -0.000001 -0.000000 -0.000000 0.000000 -0.000000 25 H 0.000098 0.000001 0.000000 0.000000 -0.000000 0.000000 26 H -0.000096 -0.000001 -0.000000 0.000000 -0.000000 0.000000 19 20 21 22 23 24 1 C 0.000003 -0.000000 -0.000152 0.006941 0.006225 0.428260 2 C 0.000118 0.000041 -0.001157 -0.024173 0.147801 -0.029173 3 C 0.002058 -0.000859 -0.019745 -0.049031 0.040330 -0.017574 4 C 0.024407 -0.003050 -0.074799 0.433229 -0.011584 0.002102 5 C -0.014336 0.000207 -0.019750 -0.065678 0.152931 0.001141 6 C -0.009670 0.007601 0.068638 0.024996 -0.020636 -0.000132 7 C -0.000979 0.000455 -0.000270 -0.009327 0.000328 0.000637 8 C 0.000248 -0.000094 0.011007 0.024489 -0.147899 -0.005117 9 H -0.000000 -0.000000 0.000017 -0.000377 0.000363 0.000136 10 H -0.000000 0.000000 -0.000020 0.000106 0.000015 -0.000002 11 H 0.000026 -0.000021 -0.008005 -0.000257 0.000005 -0.000000 12 O 0.005291 0.003708 -0.083845 0.002603 -0.000716 0.000000 13 C -0.046871 -0.027223 0.428810 0.004210 0.000445 -0.000005 14 C 0.430677 0.409444 0.043992 -0.002374 0.000148 -0.000001 15 C -0.039143 -0.038350 -0.027078 0.000321 0.000016 -0.000000 16 H -0.004921 -0.004670 0.001067 -0.000000 0.000000 -0.000000 17 H 0.006791 -0.005645 -0.002196 0.000000 -0.000000 0.000000 18 H -0.005255 0.006728 -0.001022 0.000002 -0.000000 -0.000000 19 H 0.555877 -0.034296 -0.002309 -0.000001 -0.000002 0.000000 20 H -0.034296 0.559131 -0.001449 0.000025 -0.000000 0.000000 21 O -0.002309 -0.001449 8.086914 -0.000301 0.000004 0.000000 22 H -0.000001 0.000025 -0.000301 0.511420 0.010235 -0.000030 23 O -0.000002 -0.000000 0.000004 0.010235 8.275833 0.003850 24 H 0.000000 0.000000 0.000000 -0.000030 0.003850 0.506639 25 H 0.000000 0.000000 -0.000000 -0.000003 0.002312 -0.021201 26 H 0.000000 -0.000000 0.000000 -0.000007 0.002308 -0.021420 25 26 1 C 0.386535 0.387214 2 C -0.018788 -0.014383 3 C -0.010939 -0.015740 4 C 0.014256 0.009884 5 C -0.002774 -0.003049 6 C 0.001857 0.000332 7 C 0.007187 0.013858 8 C -0.011849 -0.013026 9 H -0.000852 -0.000825 10 H -0.000002 -0.000007 11 H 0.000000 0.000000 12 O 0.000011 -0.000003 13 C 0.000098 -0.000096 14 C 0.000001 -0.000001 15 C 0.000000 -0.000000 16 H 0.000000 0.000000 17 H -0.000000 -0.000000 18 H 0.000000 0.000000 19 H 0.000000 0.000000 20 H 0.000000 -0.000000 21 O -0.000000 0.000000 22 H -0.000003 -0.000007 23 O 0.002312 0.002308 24 H -0.021201 -0.021420 25 H 0.546090 -0.033594 26 H -0.033594 0.547948 Mulliken charges: 1 1 C -0.526457 2 C 0.501274 3 C 0.776742 4 C 0.445785 5 C -0.061050 6 C -0.000966 7 C -0.277223 8 C -0.869882 9 H 0.097099 10 H 0.091319 11 H 0.104039 12 O -0.375248 13 C 0.266926 14 C -0.041535 15 C -0.481661 16 H 0.118880 17 H 0.129873 18 H 0.135012 19 H 0.132285 20 H 0.128318 21 O -0.398351 22 H 0.132982 23 O -0.462312 24 H 0.151889 25 H 0.141656 26 H 0.140607 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.092305 2 C 0.501274 3 C 0.776742 4 C 0.578767 5 C -0.061050 6 C 0.103073 7 C -0.185905 8 C -0.772783 12 O -0.375248 13 C 0.266926 14 C 0.219067 15 C -0.097896 21 O -0.398351 23 O -0.462312 APT charges: 1 1 C -0.124213 2 C 1.015060 3 C -0.260894 4 C -0.091472 5 C 0.521121 6 C -0.054418 7 C -0.040805 8 C -0.034021 9 H 0.049896 10 H 0.031535 11 H 0.062213 12 O -1.062024 13 C 1.258127 14 C -0.013740 15 C 0.067540 16 H -0.021437 17 H -0.002402 18 H 0.000160 19 H 0.000822 20 H -0.005115 21 O -0.701589 22 H 0.103389 23 O -0.752530 24 H 0.018780 25 H 0.017834 26 H 0.018184 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.069415 2 C 1.015060 3 C -0.260894 4 C 0.011917 5 C 0.521121 6 C 0.007796 7 C -0.009271 8 C 0.015874 12 O -1.062024 13 C 1.258127 14 C -0.018033 15 C 0.043861 21 O -0.701589 23 O -0.752530 Electronic spatial extent (au): = 3934.2364 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3589 Y= 2.2329 Z= -1.1761 Tot= 2.5490 Quadrupole moment (field-independent basis, Debye-Ang): XX= -69.3676 YY= -84.1042 ZZ= -86.6257 XY= -13.0336 XZ= -6.3155 YZ= -2.0393 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.6649 YY= -4.0717 ZZ= -6.5932 XY= -13.0336 XZ= -6.3155 YZ= -2.0393 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.9500 YYY= 23.9592 ZZZ= 0.9821 XYY= 25.7880 XXY= 10.5138 XXZ= -8.6525 XZZ= -2.3983 YZZ= -7.6157 YYZ= -1.0470 XYZ= -5.6877 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3988.4946 YYYY= -756.4923 ZZZZ= -209.7027 XXXY= -97.7141 XXXZ= -67.6495 YYYX= -54.0575 YYYZ= 3.3566 ZZZX= -7.8208 ZZZY= 1.3524 XXYY= -894.8761 XXZZ= -762.7268 YYZZ= -171.1397 XXYZ= -9.9460 YYXZ= -6.0539 ZZXY= 5.7703 N-N= 8.357809945146D+02 E-N=-3.193827020840D+03 KE= 6.496919938836D+02 Exact polarizability: 189.890 2.645 142.086 -5.467 3.180 93.305 Approx polarizability: 237.849 7.440 243.474 -10.543 10.547 152.131 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 --- -1.7144 -0.0005 0.0006 0.0007 1.5198 4.8778 Low frequencies --- 21.5749 42.9620 44.6601 Diagonal vibrational polarizability: 51.8389793 58.0616138 100.4894578 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 -- 21.5736 42.9620 44.6600 Red. masses -- 3.9995 3.3923 4.1856 Frc consts -- 0.0011 0.0037 0.0049 IR Inten -- 0.7543 0.4959 6.6787 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.04 -0.13 0.02 0.04 0.09 0.06 -0.02 0.33 2 6 -0.06 0.01 -0.06 -0.00 0.02 0.00 -0.00 -0.01 -0.02 3 6 -0.03 -0.01 0.01 0.01 0.01 -0.02 -0.00 -0.01 -0.02 4 6 -0.04 -0.04 0.05 0.00 -0.00 -0.02 -0.00 -0.01 -0.04 5 6 -0.01 -0.06 0.10 0.01 -0.01 -0.03 0.00 -0.01 -0.03 6 6 0.02 -0.06 0.12 0.02 -0.01 -0.04 0.00 -0.01 -0.04 7 6 0.03 -0.04 0.08 0.03 0.00 -0.04 0.00 -0.01 -0.03 8 6 -0.00 -0.01 0.02 0.02 0.01 -0.02 0.00 -0.01 -0.01 9 1 0.00 0.01 -0.01 0.03 0.02 -0.02 0.01 -0.01 0.00 10 1 0.05 -0.03 0.09 0.04 0.00 -0.05 0.00 -0.01 -0.04 11 1 0.04 -0.08 0.16 0.03 -0.02 -0.05 0.00 -0.01 -0.04 12 8 -0.02 -0.11 0.13 0.01 -0.01 -0.03 0.00 -0.03 0.01 13 6 0.04 0.02 0.01 -0.04 -0.09 0.06 0.00 0.03 -0.01 14 6 -0.01 -0.08 0.04 -0.01 -0.04 0.06 -0.01 -0.06 0.09 15 6 0.09 0.12 -0.15 0.06 0.25 -0.11 -0.03 -0.04 0.10 16 1 0.04 0.03 -0.11 0.07 0.23 -0.06 -0.04 -0.10 0.17 17 1 0.09 0.13 -0.43 -0.02 0.29 -0.38 0.01 -0.04 0.02 18 1 0.21 0.36 -0.06 0.19 0.48 -0.02 -0.07 0.06 0.12 19 1 -0.00 -0.10 0.31 0.10 -0.09 0.31 -0.06 -0.05 0.17 20 1 -0.13 -0.32 -0.05 -0.15 -0.24 -0.02 0.02 -0.15 0.06 21 8 0.13 0.18 -0.10 -0.10 -0.20 0.13 0.02 0.14 -0.08 22 1 -0.06 -0.04 0.04 -0.01 -0.01 -0.02 -0.01 -0.01 -0.04 23 8 -0.09 0.01 -0.06 -0.02 0.02 -0.05 -0.05 0.01 -0.28 24 1 -0.09 0.06 -0.18 0.02 0.05 0.11 0.07 -0.02 0.37 25 1 -0.10 0.03 -0.12 0.08 0.02 0.10 0.26 -0.12 0.40 26 1 -0.00 0.06 -0.14 -0.01 0.06 0.12 -0.10 0.07 0.47 4 5 6 A A A Frequencies -- 60.9069 94.6192 150.2667 Red. masses -- 2.6236 4.5145 1.1952 Frc consts -- 0.0057 0.0238 0.0159 IR Inten -- 2.2342 2.2618 0.0841 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.08 0.05 0.01 0.08 -0.04 0.01 0.00 0.03 2 6 -0.05 0.03 -0.00 -0.01 0.02 0.02 -0.00 -0.00 -0.00 3 6 -0.02 -0.02 0.00 0.03 -0.02 0.00 -0.01 -0.00 -0.06 4 6 -0.02 -0.06 0.04 -0.01 -0.05 -0.15 -0.01 0.00 -0.07 5 6 -0.00 -0.08 0.04 0.01 -0.07 -0.13 -0.00 -0.00 -0.01 6 6 0.03 -0.08 -0.01 0.06 -0.07 0.01 0.01 -0.00 0.06 7 6 0.04 -0.04 -0.05 0.10 -0.05 0.17 0.00 -0.00 0.03 8 6 0.02 -0.01 -0.04 0.09 -0.03 0.17 -0.01 -0.00 -0.03 9 1 0.02 0.02 -0.08 0.12 -0.01 0.32 -0.01 -0.00 -0.04 10 1 0.06 -0.04 -0.09 0.15 -0.05 0.30 0.01 -0.00 0.07 11 1 0.04 -0.10 -0.01 0.07 -0.09 0.02 0.02 -0.00 0.13 12 8 -0.00 -0.10 0.07 0.01 -0.07 -0.15 0.00 -0.00 0.01 13 6 0.02 0.00 0.01 -0.04 -0.00 -0.10 0.00 0.00 0.00 14 6 0.09 0.19 -0.10 0.04 0.02 0.05 0.00 0.00 0.00 15 6 0.03 0.06 0.02 -0.07 0.14 0.18 0.00 -0.00 -0.00 16 1 0.11 0.27 -0.12 0.01 0.16 0.32 0.00 0.00 -0.01 17 1 -0.07 0.08 0.34 -0.13 0.16 0.15 0.00 -0.00 0.00 18 1 0.02 -0.26 -0.09 -0.18 0.20 0.18 0.01 -0.01 -0.00 19 1 0.17 0.19 -0.41 0.09 0.00 0.08 0.00 0.00 -0.00 20 1 0.14 0.48 -0.01 0.13 -0.03 0.05 0.00 0.00 0.00 21 8 0.00 -0.03 0.03 -0.12 0.05 -0.14 0.01 0.00 0.00 22 1 -0.05 -0.06 0.08 -0.05 -0.05 -0.24 -0.02 0.00 -0.10 23 8 -0.11 0.02 -0.05 -0.05 0.01 0.09 -0.00 -0.00 0.02 24 1 -0.05 0.11 0.07 -0.05 0.12 -0.13 0.10 -0.02 0.56 25 1 0.03 0.08 0.05 -0.02 0.03 -0.01 0.11 0.48 -0.28 26 1 -0.03 0.09 0.06 0.09 0.15 -0.03 -0.20 -0.45 -0.26 7 8 9 A A A Frequencies -- 150.9795 185.7729 207.9199 Red. masses -- 2.9396 3.3900 1.3466 Frc consts -- 0.0395 0.0689 0.0343 IR Inten -- 0.1106 1.9492 0.3433 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 -0.08 -0.02 -0.16 0.00 -0.02 -0.04 0.01 2 6 0.01 0.00 0.03 0.04 0.03 -0.01 0.00 0.01 -0.00 3 6 0.04 -0.01 0.21 -0.03 0.12 0.00 -0.02 0.03 -0.00 4 6 0.04 -0.01 0.20 -0.06 0.06 0.02 -0.02 0.01 0.03 5 6 0.01 -0.00 0.02 -0.02 -0.02 0.02 -0.00 -0.01 0.03 6 6 -0.02 0.00 -0.13 0.06 -0.01 0.02 0.02 -0.01 0.04 7 6 0.00 0.00 -0.04 0.08 0.06 0.00 0.02 0.01 -0.00 8 6 0.03 -0.00 0.15 0.02 0.12 -0.01 -0.00 0.03 -0.03 9 1 0.04 -0.00 0.17 0.04 0.17 -0.01 -0.00 0.05 -0.08 10 1 -0.01 0.01 -0.13 0.14 0.07 -0.00 0.04 0.01 -0.02 11 1 -0.04 0.00 -0.32 0.09 -0.05 0.03 0.03 -0.03 0.06 12 8 -0.00 0.01 -0.04 -0.08 -0.15 0.06 -0.02 -0.04 0.01 13 6 -0.01 -0.01 -0.03 -0.06 -0.08 -0.01 -0.00 -0.01 -0.03 14 6 -0.00 -0.01 -0.01 -0.04 -0.04 -0.00 0.03 0.06 -0.06 15 6 -0.02 0.01 0.02 -0.06 0.06 0.00 -0.03 0.01 0.03 16 1 -0.01 -0.00 0.07 0.08 0.42 -0.20 -0.15 -0.41 0.39 17 1 -0.02 0.01 -0.01 -0.37 0.13 0.30 0.30 -0.07 -0.34 18 1 -0.06 0.05 0.03 0.07 -0.29 -0.08 -0.29 0.48 0.14 19 1 0.00 -0.01 0.01 0.02 -0.06 -0.02 0.04 0.06 -0.14 20 1 0.02 -0.02 -0.01 -0.06 -0.02 0.00 0.08 0.13 -0.03 21 8 -0.03 -0.01 -0.03 -0.04 0.01 -0.06 -0.00 -0.04 -0.01 22 1 0.04 -0.01 0.25 -0.12 0.06 0.03 -0.04 0.01 0.05 23 8 -0.01 0.01 -0.15 0.21 0.05 -0.03 0.04 0.02 -0.00 24 1 0.05 -0.02 0.25 0.09 -0.26 -0.01 0.01 -0.07 -0.00 25 1 -0.05 0.39 -0.34 -0.09 -0.17 0.01 -0.03 -0.05 0.01 26 1 -0.07 -0.37 -0.36 -0.10 -0.19 0.01 -0.04 -0.04 0.02 10 11 12 A A A Frequencies -- 230.5286 265.3836 314.2887 Red. masses -- 3.6251 4.6656 3.9821 Frc consts -- 0.1135 0.1936 0.2317 IR Inten -- 1.1696 2.9850 6.6656 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.01 -0.18 -0.13 0.02 -0.17 -0.13 0.03 2 6 -0.02 -0.01 -0.00 -0.10 0.02 0.02 -0.08 0.04 0.02 3 6 -0.01 -0.01 0.01 -0.09 0.06 -0.00 -0.03 0.03 0.03 4 6 0.03 0.02 0.12 -0.09 0.06 -0.15 0.00 -0.00 0.11 5 6 0.02 0.05 0.09 -0.02 0.02 -0.09 0.03 -0.03 0.00 6 6 -0.02 0.04 0.14 -0.07 0.03 -0.17 0.06 -0.03 0.09 7 6 -0.07 0.01 -0.00 -0.05 0.03 -0.02 0.06 0.00 0.02 8 6 -0.07 -0.01 -0.13 -0.05 0.06 0.15 0.00 0.04 -0.10 9 1 -0.11 -0.04 -0.30 -0.01 0.07 0.36 -0.01 0.08 -0.24 10 1 -0.11 0.01 -0.04 -0.02 0.03 0.00 0.10 0.01 0.02 11 1 -0.03 0.07 0.21 -0.09 0.05 -0.26 0.08 -0.05 0.14 12 8 0.00 0.07 -0.09 0.04 -0.01 0.04 0.07 0.06 -0.16 13 6 0.05 -0.08 -0.13 0.11 -0.05 0.01 0.02 0.04 -0.04 14 6 0.07 -0.11 -0.04 0.15 -0.03 0.01 0.09 0.02 0.09 15 6 -0.08 0.12 0.13 0.12 0.03 0.09 0.20 -0.08 -0.00 16 1 0.14 0.37 0.20 0.15 0.03 0.15 0.11 -0.09 -0.18 17 1 -0.37 0.19 0.26 0.09 0.03 0.07 0.28 -0.10 0.04 18 1 -0.14 -0.00 0.08 0.07 0.06 0.09 0.34 -0.17 -0.01 19 1 0.14 -0.14 0.06 0.21 -0.05 0.00 0.05 0.02 0.17 20 1 0.16 -0.21 -0.06 0.20 -0.03 0.02 0.10 -0.09 0.06 21 8 0.14 -0.11 -0.11 0.23 -0.08 0.03 -0.17 0.03 -0.04 22 1 0.07 0.02 0.16 -0.14 0.06 -0.21 -0.03 -0.01 0.16 23 8 -0.05 -0.01 0.00 -0.05 0.03 0.02 -0.06 0.04 0.01 24 1 -0.02 0.04 0.00 -0.06 -0.23 0.00 -0.03 -0.26 -0.01 25 1 0.02 0.00 0.03 -0.28 -0.14 0.02 -0.28 -0.16 0.05 26 1 -0.00 0.05 0.03 -0.26 -0.17 0.02 -0.28 -0.16 0.05 13 14 15 A A A Frequencies -- 360.4202 411.8003 430.2609 Red. masses -- 4.4024 7.2573 3.1974 Frc consts -- 0.3369 0.7251 0.3488 IR Inten -- 4.5843 6.6032 0.3569 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.13 -0.02 -0.00 0.08 0.00 0.01 0.00 0.02 2 6 0.07 0.00 -0.01 0.04 0.16 -0.00 -0.03 -0.00 -0.17 3 6 -0.04 0.03 0.01 -0.03 0.04 0.01 -0.04 0.01 -0.19 4 6 -0.05 0.04 0.01 -0.11 -0.22 0.02 0.02 0.00 0.20 5 6 -0.04 0.01 0.01 -0.10 -0.26 -0.00 -0.01 0.00 -0.04 6 6 -0.15 0.02 0.02 -0.15 -0.29 0.02 -0.03 0.01 -0.18 7 6 -0.18 0.01 0.03 -0.04 -0.10 0.01 0.04 -0.00 0.22 8 6 -0.16 0.01 0.03 -0.08 0.00 -0.01 -0.01 0.01 -0.04 9 1 -0.18 -0.04 0.04 -0.10 -0.02 -0.04 -0.01 0.01 -0.04 10 1 -0.18 0.01 0.03 0.11 -0.08 -0.02 0.09 -0.01 0.51 11 1 -0.20 0.09 0.05 -0.10 -0.38 -0.03 -0.06 0.01 -0.37 12 8 -0.06 -0.13 -0.00 0.07 0.18 -0.11 -0.00 -0.01 0.00 13 6 -0.00 -0.08 -0.04 0.05 0.13 -0.01 0.00 0.00 0.01 14 6 0.15 -0.00 0.06 -0.04 0.01 0.01 -0.00 0.00 0.00 15 6 0.23 -0.04 0.04 -0.05 0.00 0.00 -0.00 0.00 0.00 16 1 0.15 -0.10 -0.04 -0.03 0.04 -0.01 0.00 0.00 0.00 17 1 0.32 -0.07 0.01 -0.08 0.01 0.06 -0.00 0.00 0.00 18 1 0.30 -0.05 0.05 -0.05 -0.05 -0.01 -0.00 0.00 0.00 19 1 0.23 -0.02 -0.00 -0.16 0.03 0.19 0.00 0.00 -0.00 20 1 0.19 0.03 0.08 -0.03 -0.17 -0.04 -0.00 0.00 0.00 21 8 -0.11 -0.02 -0.09 0.13 -0.01 0.09 0.02 -0.00 0.01 22 1 -0.09 0.04 0.01 -0.35 -0.25 0.04 0.07 -0.01 0.50 23 8 0.13 0.01 -0.02 0.26 0.20 -0.03 0.01 -0.01 0.06 24 1 0.00 0.26 0.01 0.04 0.04 -0.00 0.02 0.01 0.17 25 1 0.25 0.16 -0.04 -0.03 0.06 0.01 0.24 -0.03 0.04 26 1 0.25 0.16 -0.04 -0.04 0.07 0.01 -0.17 0.04 0.12 16 17 18 A A A Frequencies -- 488.7120 513.4179 574.7177 Red. masses -- 3.8488 3.5914 2.3416 Frc consts -- 0.5416 0.5578 0.4557 IR Inten -- 1.3046 5.7446 2.7427 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.02 0.02 0.00 -0.01 -0.00 0.00 -0.00 0.00 2 6 0.03 0.20 -0.02 -0.04 0.01 -0.21 0.02 0.01 0.06 3 6 0.14 -0.08 -0.05 -0.01 -0.00 -0.10 0.01 -0.00 -0.01 4 6 0.17 -0.05 -0.02 -0.01 -0.03 -0.01 0.02 0.02 -0.01 5 6 0.08 0.04 0.01 0.02 -0.02 0.29 0.02 0.01 -0.01 6 6 -0.07 0.06 -0.00 0.01 -0.01 0.01 0.00 0.02 -0.02 7 6 -0.12 -0.05 0.02 0.01 0.02 -0.13 -0.01 -0.01 0.03 8 6 -0.00 -0.16 0.01 0.07 -0.00 0.18 -0.01 -0.02 -0.02 9 1 -0.07 -0.34 0.05 0.09 -0.01 0.33 -0.02 -0.03 -0.00 10 1 -0.23 -0.06 0.05 -0.04 0.03 -0.42 -0.02 -0.02 0.10 11 1 -0.14 0.17 0.02 -0.01 -0.04 -0.27 -0.02 0.06 0.02 12 8 0.03 -0.08 0.05 -0.02 0.07 0.02 -0.02 -0.10 0.08 13 6 -0.01 -0.07 0.03 0.01 0.04 -0.08 0.07 0.21 -0.15 14 6 -0.01 -0.03 -0.03 0.03 -0.01 -0.02 0.02 0.05 -0.05 15 6 -0.03 0.01 -0.02 0.02 -0.01 0.01 -0.01 -0.01 0.01 16 1 -0.00 0.01 0.03 0.03 0.01 0.02 -0.00 -0.01 0.02 17 1 -0.07 0.02 -0.05 0.01 -0.01 0.05 0.04 -0.03 0.18 18 1 -0.06 0.05 -0.01 -0.01 -0.04 -0.01 -0.13 -0.14 -0.05 19 1 0.05 -0.03 -0.15 -0.03 -0.01 0.14 -0.24 0.08 0.56 20 1 -0.04 0.12 0.01 0.07 -0.18 -0.07 0.08 -0.58 -0.22 21 8 -0.06 0.02 -0.03 -0.08 -0.03 -0.04 -0.04 -0.08 0.05 22 1 0.28 -0.04 -0.03 -0.05 -0.02 -0.26 0.05 0.02 0.04 23 8 0.03 0.21 0.01 0.01 -0.01 0.08 -0.01 0.01 -0.02 24 1 0.20 -0.28 -0.03 0.05 -0.02 0.21 0.02 -0.03 -0.07 25 1 -0.32 -0.11 0.07 0.32 -0.08 0.05 -0.12 0.02 -0.01 26 1 -0.38 -0.09 0.06 -0.27 0.06 0.16 0.07 -0.04 -0.05 19 20 21 A A A Frequencies -- 595.0111 598.3712 629.8946 Red. masses -- 4.5360 5.8806 3.3722 Frc consts -- 0.9462 1.2405 0.7883 IR Inten -- 29.3471 0.1282 1.4137 Atom AN X Y Z X Y Z X Y Z 1 6 -0.25 0.16 0.05 -0.06 0.05 0.00 -0.01 0.01 0.04 2 6 -0.16 -0.08 0.03 -0.06 -0.05 -0.09 0.02 -0.03 0.22 3 6 -0.09 -0.12 0.01 -0.09 0.08 0.05 -0.04 0.02 -0.17 4 6 -0.01 0.02 -0.00 0.03 0.21 0.03 -0.01 -0.01 -0.04 5 6 -0.02 0.08 0.00 0.23 -0.03 -0.06 0.04 -0.02 0.20 6 6 0.11 0.09 -0.02 0.04 -0.06 0.04 -0.03 -0.02 -0.08 7 6 0.06 -0.09 -0.01 -0.07 -0.17 -0.04 0.02 0.01 0.07 8 6 0.08 -0.14 -0.02 -0.21 0.05 0.08 -0.01 0.02 -0.04 9 1 0.12 -0.05 -0.02 -0.16 0.17 0.06 0.02 0.03 0.11 10 1 -0.10 -0.11 0.03 0.04 -0.15 -0.13 0.07 0.01 0.15 11 1 0.10 0.10 -0.01 -0.11 0.16 0.14 -0.05 -0.04 -0.33 12 8 -0.06 0.02 0.01 0.27 -0.10 -0.04 0.07 0.09 0.06 13 6 -0.03 0.00 -0.02 0.14 0.02 0.08 0.04 -0.04 0.03 14 6 0.00 0.01 0.02 -0.00 -0.06 -0.08 0.06 -0.10 -0.08 15 6 0.03 0.00 0.01 -0.13 -0.01 -0.07 -0.01 -0.01 -0.02 16 1 -0.00 -0.02 -0.03 0.02 0.08 0.12 0.12 0.07 0.14 17 1 0.06 -0.01 0.02 -0.29 0.04 -0.06 -0.15 0.03 -0.04 18 1 0.06 -0.02 0.01 -0.28 0.05 -0.07 -0.11 0.06 -0.01 19 1 0.02 0.01 0.03 -0.12 -0.03 -0.07 0.08 -0.09 -0.16 20 1 0.03 -0.02 0.01 -0.11 -0.01 -0.08 0.04 0.03 -0.05 21 8 0.02 -0.02 -0.01 -0.10 0.06 0.05 -0.11 0.04 -0.03 22 1 0.18 0.05 -0.03 -0.11 0.19 0.04 -0.05 -0.02 -0.03 23 8 0.26 -0.01 -0.05 0.05 -0.04 0.02 0.00 -0.01 -0.07 24 1 -0.55 0.41 0.12 -0.17 0.16 0.14 -0.11 0.06 -0.24 25 1 -0.04 0.23 0.01 0.21 0.03 0.02 -0.43 0.15 -0.07 26 1 -0.03 0.23 0.02 -0.12 0.12 0.09 0.41 -0.10 -0.22 22 23 24 A A A Frequencies -- 683.6610 700.3603 728.9468 Red. masses -- 4.0661 1.9888 5.2803 Frc consts -- 1.1197 0.5747 1.6531 IR Inten -- 0.6887 25.5783 6.0536 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 -0.02 -0.01 0.00 0.01 -0.16 0.05 0.04 2 6 -0.04 -0.03 -0.09 0.00 -0.01 0.03 -0.03 -0.10 0.02 3 6 0.06 -0.02 0.16 -0.02 0.00 -0.16 0.12 0.03 -0.05 4 6 -0.01 -0.13 -0.03 0.02 -0.03 0.09 0.12 -0.13 -0.02 5 6 -0.10 -0.01 -0.13 -0.03 -0.00 -0.10 0.08 -0.07 0.06 6 6 -0.08 0.02 -0.00 -0.01 0.00 0.07 -0.16 0.01 0.04 7 6 -0.00 0.18 0.02 -0.03 0.05 -0.15 -0.08 0.33 0.05 8 6 0.08 0.04 -0.05 0.03 0.01 0.09 0.04 0.12 0.00 9 1 0.02 -0.04 -0.19 0.10 -0.03 0.57 -0.08 -0.09 -0.09 10 1 0.01 0.17 0.12 0.02 0.04 0.12 -0.02 0.35 -0.16 11 1 0.05 -0.11 0.23 0.08 -0.04 0.53 -0.16 -0.03 -0.25 12 8 0.03 0.06 0.13 0.01 0.00 0.00 0.11 -0.16 -0.10 13 6 0.07 0.02 0.04 0.00 0.00 0.00 0.03 -0.01 -0.00 14 6 0.13 -0.16 -0.17 0.01 -0.01 -0.01 -0.08 0.10 0.10 15 6 0.03 -0.02 -0.02 0.00 -0.00 -0.00 -0.07 0.01 -0.02 16 1 0.28 0.12 0.31 0.02 0.01 0.02 -0.21 -0.07 -0.18 17 1 -0.22 0.05 0.01 -0.02 0.00 -0.00 0.07 -0.03 -0.01 18 1 -0.24 0.07 -0.03 -0.01 0.01 -0.00 0.04 -0.05 -0.02 19 1 0.09 -0.15 -0.10 0.01 -0.01 -0.01 -0.10 0.11 0.11 20 1 0.11 -0.15 -0.17 0.01 -0.01 -0.01 -0.11 0.06 0.08 21 8 -0.13 0.06 0.03 -0.00 0.00 0.00 0.05 -0.02 -0.00 22 1 -0.01 -0.13 0.01 0.07 -0.05 0.48 0.04 -0.14 -0.14 23 8 0.03 -0.04 0.02 0.00 -0.01 -0.01 0.04 -0.10 -0.02 24 1 -0.10 0.07 0.15 -0.04 0.02 -0.04 -0.34 0.20 0.03 25 1 0.24 -0.04 0.03 -0.10 0.04 -0.01 -0.12 0.11 0.00 26 1 -0.20 0.10 0.12 0.09 -0.02 -0.05 0.00 0.07 -0.01 25 26 27 A A A Frequencies -- 796.9290 812.2076 860.3763 Red. masses -- 1.5916 1.4189 3.8301 Frc consts -- 0.5956 0.5515 1.6705 IR Inten -- 15.9563 9.5090 14.7803 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.01 0.00 -0.00 -0.00 -0.09 0.05 0.02 2 6 -0.00 -0.01 -0.02 -0.00 0.00 0.00 0.06 -0.03 -0.01 3 6 0.03 0.01 0.09 -0.00 -0.00 0.00 0.10 0.06 -0.02 4 6 0.01 0.00 -0.02 -0.00 0.00 0.00 0.10 0.02 -0.07 5 6 0.03 -0.01 0.09 -0.00 0.00 0.01 0.05 -0.01 -0.10 6 6 -0.02 -0.02 -0.10 0.00 -0.00 -0.00 -0.03 -0.13 -0.01 7 6 -0.01 -0.00 -0.05 -0.00 -0.00 -0.00 0.02 -0.07 0.03 8 6 -0.03 0.02 -0.10 -0.00 -0.00 -0.01 -0.07 0.09 0.08 9 1 0.06 0.00 0.44 0.01 0.00 0.03 -0.14 0.10 -0.37 10 1 0.15 -0.02 0.68 0.01 -0.00 0.04 0.21 -0.03 -0.34 11 1 0.06 -0.03 0.42 0.01 -0.01 0.01 -0.03 -0.12 0.12 12 8 0.02 0.02 0.02 0.01 0.02 -0.02 -0.00 0.16 0.22 13 6 -0.00 -0.02 -0.03 -0.04 -0.12 0.08 -0.04 -0.07 -0.09 14 6 -0.03 0.03 0.04 0.02 0.07 -0.05 -0.04 0.05 0.05 15 6 -0.02 0.01 0.00 0.01 0.03 -0.02 -0.02 0.03 0.02 16 1 -0.09 -0.02 -0.10 -0.06 -0.17 0.12 -0.22 -0.10 -0.21 17 1 0.04 -0.01 -0.03 0.29 -0.06 0.37 0.19 -0.03 0.02 18 1 0.08 -0.01 0.01 -0.39 -0.22 -0.16 0.15 -0.07 0.02 19 1 -0.01 0.03 -0.00 0.24 -0.01 0.41 0.10 0.01 0.06 20 1 0.01 0.04 0.05 -0.34 -0.27 -0.21 0.06 -0.00 0.04 21 8 -0.00 -0.03 -0.04 0.01 0.03 -0.02 -0.03 -0.08 -0.13 22 1 -0.03 0.01 -0.17 -0.01 0.00 -0.02 0.15 0.00 0.41 23 8 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.06 -0.00 24 1 -0.01 0.01 0.06 0.00 -0.00 0.00 -0.07 0.03 0.01 25 1 0.08 -0.03 0.01 0.00 -0.00 -0.00 -0.13 0.03 0.03 26 1 -0.09 0.04 0.05 0.00 -0.00 0.00 -0.14 0.03 0.02 28 29 30 A A A Frequencies -- 895.2486 923.2918 949.9888 Red. masses -- 3.5798 1.4224 1.6731 Frc consts -- 1.6904 0.7144 0.8896 IR Inten -- 38.2334 0.5038 20.7289 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.09 -0.02 0.00 -0.01 -0.03 -0.01 0.02 -0.02 2 6 -0.12 0.04 0.02 -0.01 0.00 0.01 0.02 -0.00 0.01 3 6 -0.14 -0.06 0.02 -0.00 -0.01 0.05 0.01 0.00 0.04 4 6 -0.12 -0.06 -0.03 -0.01 -0.00 -0.05 -0.03 0.02 -0.16 5 6 -0.03 0.00 0.01 -0.00 0.00 -0.04 0.01 -0.01 0.11 6 6 0.02 0.11 -0.05 0.02 -0.00 0.11 -0.01 0.00 -0.05 7 6 -0.01 0.06 0.02 0.00 0.00 0.02 0.00 0.00 0.02 8 6 0.08 -0.08 0.04 -0.01 0.00 -0.11 0.00 -0.00 0.02 9 1 0.04 -0.01 -0.35 0.11 -0.02 0.63 -0.02 -0.01 -0.11 10 1 -0.26 0.04 -0.08 -0.03 0.01 -0.08 -0.01 0.00 -0.05 11 1 0.09 0.08 0.26 -0.10 0.02 -0.62 0.04 -0.01 0.21 12 8 0.18 0.01 0.07 0.02 0.01 0.03 -0.02 -0.03 -0.07 13 6 0.10 -0.06 -0.04 0.01 -0.01 -0.01 -0.02 0.01 0.02 14 6 0.00 0.06 0.09 0.00 0.01 0.01 -0.01 -0.01 -0.01 15 6 -0.12 0.02 -0.03 -0.02 0.00 -0.00 0.03 -0.01 0.00 16 1 -0.31 -0.09 -0.27 -0.06 -0.02 -0.06 0.11 0.03 0.10 17 1 0.07 -0.04 -0.06 0.02 -0.01 -0.01 -0.04 0.01 0.02 18 1 0.06 -0.07 -0.03 0.02 -0.02 -0.00 -0.04 0.03 0.00 19 1 0.06 0.05 0.09 0.03 0.00 0.01 -0.06 0.01 -0.02 20 1 0.05 0.04 0.09 0.02 0.00 0.01 -0.07 0.01 -0.02 21 8 -0.04 -0.05 -0.09 -0.01 -0.01 -0.02 0.01 0.02 0.03 22 1 -0.12 -0.08 0.32 0.04 -0.02 0.33 0.15 -0.02 0.89 23 8 0.00 0.09 0.00 -0.00 0.01 -0.00 -0.00 -0.01 -0.00 24 1 -0.01 0.02 -0.00 0.00 0.00 0.07 0.04 -0.02 0.04 25 1 0.27 -0.02 -0.07 0.13 -0.04 0.00 0.04 -0.04 0.02 26 1 0.28 -0.03 -0.04 -0.06 0.04 0.04 -0.14 0.04 0.05 31 32 33 A A A Frequencies -- 980.2676 986.4159 1016.1472 Red. masses -- 1.9690 1.3406 2.2831 Frc consts -- 1.1148 0.7685 1.3890 IR Inten -- 20.9628 0.2890 13.2697 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.16 0.01 0.00 -0.00 0.00 -0.01 -0.04 -0.00 2 6 0.13 -0.02 -0.02 -0.00 0.00 -0.00 -0.01 0.00 0.01 3 6 -0.03 -0.02 0.00 0.00 -0.00 0.00 0.03 0.01 -0.01 4 6 -0.10 0.01 0.02 -0.00 0.01 -0.03 0.03 0.10 -0.01 5 6 -0.05 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 0.02 6 6 0.04 0.04 -0.00 0.01 -0.01 0.08 -0.09 -0.08 -0.00 7 6 -0.00 0.02 -0.00 -0.02 0.01 -0.13 0.01 -0.02 0.00 8 6 0.01 -0.03 -0.00 0.02 -0.00 0.07 0.07 -0.02 -0.01 9 1 0.00 -0.04 -0.01 -0.07 0.01 -0.43 0.07 -0.04 -0.01 10 1 -0.12 0.00 0.04 0.12 -0.02 0.72 0.08 -0.01 -0.04 11 1 0.09 -0.02 -0.04 -0.08 0.01 -0.46 -0.08 -0.10 0.08 12 8 0.03 -0.00 -0.01 -0.00 0.00 0.00 -0.08 -0.01 -0.05 13 6 0.05 -0.01 0.01 0.00 -0.00 0.00 0.01 0.02 0.03 14 6 0.05 0.01 0.03 0.00 0.00 0.00 0.17 -0.04 0.03 15 6 -0.07 0.00 -0.03 -0.00 0.00 -0.00 -0.16 0.01 -0.05 16 1 -0.15 -0.04 -0.13 -0.01 -0.00 -0.01 -0.37 -0.11 -0.32 17 1 0.00 -0.02 -0.05 0.00 -0.00 -0.00 0.06 -0.05 -0.11 18 1 0.00 -0.04 -0.03 0.00 -0.00 -0.00 0.04 -0.11 -0.07 19 1 0.11 -0.01 0.04 0.01 -0.00 0.00 0.46 -0.11 0.08 20 1 0.12 -0.01 0.04 0.01 -0.00 0.00 0.48 -0.09 0.06 21 8 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.04 0.06 22 1 -0.24 -0.00 0.01 0.03 0.00 0.12 0.15 0.12 0.03 23 8 0.01 -0.09 -0.01 -0.00 0.00 0.00 -0.01 0.02 0.00 24 1 0.45 -0.26 -0.09 -0.01 0.01 -0.01 -0.14 0.08 0.04 25 1 -0.47 -0.05 0.14 -0.00 0.01 -0.01 0.12 0.02 -0.04 26 1 -0.48 -0.05 0.03 0.03 -0.01 -0.01 0.10 0.03 0.00 34 35 36 A A A Frequencies -- 1022.1789 1048.0924 1084.6910 Red. masses -- 4.5619 1.9109 1.7328 Frc consts -- 2.8084 1.2367 1.2012 IR Inten -- 0.1489 0.6515 3.0659 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 -0.03 0.01 -0.16 0.07 0.05 -0.01 2 6 -0.00 -0.01 -0.00 0.04 -0.01 0.21 -0.08 -0.00 0.01 3 6 -0.02 -0.01 0.00 -0.01 0.00 -0.08 -0.12 -0.11 0.02 4 6 -0.08 0.31 0.03 0.00 -0.00 0.03 0.06 0.02 -0.01 5 6 0.03 -0.02 -0.03 -0.00 -0.00 -0.00 -0.02 0.02 -0.00 6 6 -0.22 -0.17 0.03 0.00 0.00 -0.00 -0.02 -0.07 0.00 7 6 -0.02 0.05 0.01 -0.00 0.00 -0.00 0.03 0.07 -0.00 8 6 0.29 -0.14 -0.06 0.00 -0.00 0.02 -0.06 0.02 0.01 9 1 0.27 -0.22 -0.04 -0.02 0.00 -0.12 -0.05 0.08 0.01 10 1 -0.11 0.03 -0.00 0.00 0.00 0.01 0.31 0.11 -0.05 11 1 -0.20 -0.22 0.03 0.00 -0.00 0.01 0.11 -0.25 -0.02 12 8 0.04 0.01 0.03 0.00 0.00 0.00 -0.00 -0.00 -0.00 13 6 0.03 -0.02 -0.01 0.00 -0.00 -0.00 0.02 -0.01 0.00 14 6 -0.10 0.03 -0.01 -0.00 0.00 -0.00 0.01 0.02 0.03 15 6 0.09 -0.01 0.03 0.00 0.00 0.00 -0.00 -0.02 -0.02 16 1 0.21 0.06 0.18 0.00 0.00 0.00 0.05 0.02 0.05 17 1 -0.04 0.03 0.06 0.00 0.00 0.00 -0.08 0.01 -0.01 18 1 -0.03 0.07 0.04 0.00 0.00 0.00 -0.06 0.03 -0.02 19 1 -0.31 0.08 -0.04 -0.00 0.00 -0.00 -0.05 0.03 0.02 20 1 -0.31 0.07 -0.03 -0.00 0.00 -0.00 -0.04 0.02 0.02 21 8 -0.01 -0.03 -0.05 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 22 1 -0.20 0.31 -0.01 -0.03 0.00 -0.15 0.73 0.11 -0.12 23 8 0.00 -0.01 -0.00 -0.01 0.00 -0.04 0.02 0.01 -0.00 24 1 0.09 -0.06 -0.02 0.07 -0.02 0.33 0.30 -0.16 -0.06 25 1 -0.07 -0.01 0.02 0.55 -0.27 0.04 -0.09 -0.06 0.05 26 1 -0.06 -0.01 0.00 -0.51 0.26 0.25 -0.10 -0.06 -0.03 37 38 39 A A A Frequencies -- 1092.1092 1112.1279 1117.3615 Red. masses -- 2.4105 1.6920 1.5969 Frc consts -- 1.6939 1.2330 1.1746 IR Inten -- 88.3051 1.5552 11.5389 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.00 -0.01 -0.01 0.00 0.02 0.03 -0.00 2 6 0.04 0.00 -0.01 0.01 0.00 -0.00 -0.02 -0.01 0.00 3 6 0.05 0.03 -0.01 0.01 0.00 -0.00 -0.04 0.01 0.01 4 6 -0.00 -0.02 0.00 -0.00 0.02 0.00 0.01 -0.08 -0.00 5 6 -0.04 0.03 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.00 6 6 -0.01 0.01 0.00 0.02 -0.01 -0.00 -0.11 0.04 0.02 7 6 0.01 -0.06 -0.00 -0.01 0.02 0.00 0.02 -0.10 -0.01 8 6 0.01 0.02 -0.00 -0.02 -0.02 0.00 0.09 0.07 -0.01 9 1 0.04 0.08 -0.00 -0.06 -0.11 0.01 0.30 0.53 -0.03 10 1 0.01 -0.06 -0.01 -0.03 0.02 0.01 0.09 -0.10 -0.02 11 1 -0.06 0.06 0.01 0.10 -0.11 -0.02 -0.45 0.49 0.08 12 8 -0.08 0.02 -0.01 0.01 0.02 -0.01 0.02 -0.01 -0.01 13 6 0.13 -0.03 0.01 -0.04 -0.11 0.07 -0.01 -0.02 0.02 14 6 0.10 0.09 0.19 0.05 0.13 -0.08 -0.00 0.02 -0.03 15 6 -0.03 -0.09 -0.15 -0.03 -0.09 0.05 -0.00 -0.01 0.03 16 1 0.31 0.10 0.30 0.09 0.20 -0.11 -0.01 0.03 -0.05 17 1 -0.47 0.03 -0.03 -0.31 0.01 -0.34 -0.02 -0.00 -0.07 18 1 -0.47 0.13 -0.14 0.31 0.20 0.19 0.11 0.03 0.05 19 1 -0.14 0.16 0.12 -0.33 0.20 0.28 -0.07 0.03 0.05 20 1 -0.20 0.16 0.16 0.30 -0.33 -0.17 0.06 -0.08 -0.05 21 8 -0.01 -0.03 -0.05 0.01 0.02 -0.02 0.00 0.01 0.00 22 1 -0.01 -0.02 -0.01 -0.04 0.01 0.01 0.14 -0.06 -0.02 23 8 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.02 -0.00 24 1 -0.13 0.07 0.03 -0.05 0.03 0.01 0.15 -0.09 -0.03 25 1 0.04 0.03 -0.02 0.02 0.01 -0.01 -0.07 -0.02 0.03 26 1 0.05 0.03 0.01 0.02 0.01 0.00 -0.08 -0.02 -0.00 40 41 42 A A A Frequencies -- 1151.1862 1187.6361 1206.1773 Red. masses -- 3.5259 1.4979 2.0984 Frc consts -- 2.7531 1.2448 1.7987 IR Inten -- 610.6108 41.9960 69.0252 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.00 0.04 0.02 -0.01 -0.04 -0.03 0.01 2 6 0.05 0.01 -0.01 -0.09 -0.01 0.01 0.12 0.02 -0.02 3 6 0.02 -0.01 -0.00 -0.01 -0.01 0.00 0.01 0.02 -0.00 4 6 -0.01 -0.02 -0.00 0.00 -0.00 -0.00 -0.05 0.02 0.01 5 6 -0.02 0.02 -0.00 0.10 -0.05 -0.02 -0.19 0.07 0.03 6 6 0.01 -0.00 -0.01 -0.00 0.03 -0.00 -0.05 0.04 0.01 7 6 0.00 -0.02 -0.00 0.06 0.05 -0.01 0.09 -0.04 -0.02 8 6 -0.01 0.02 0.00 -0.02 -0.05 0.00 -0.03 -0.04 0.00 9 1 0.00 0.05 0.00 -0.19 -0.40 0.02 -0.17 -0.38 0.01 10 1 -0.01 -0.02 -0.00 0.53 0.11 -0.09 0.73 0.03 -0.12 11 1 0.07 -0.08 0.01 -0.28 0.42 0.07 -0.14 0.15 0.01 12 8 -0.15 0.01 -0.05 -0.08 0.03 0.00 0.11 -0.04 -0.01 13 6 0.38 -0.06 0.11 0.03 -0.00 0.02 -0.01 -0.01 -0.01 14 6 -0.05 -0.03 -0.08 0.01 0.00 0.00 -0.02 -0.00 -0.01 15 6 -0.02 0.08 0.11 -0.01 -0.00 -0.00 0.00 0.01 0.01 16 1 -0.31 -0.07 -0.27 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 17 1 0.30 -0.01 -0.02 -0.02 0.00 -0.02 0.04 -0.00 0.01 18 1 0.31 -0.11 0.10 -0.00 0.00 -0.00 0.03 -0.01 0.01 19 1 -0.41 0.07 -0.05 -0.00 0.01 0.02 -0.04 0.00 -0.02 20 1 -0.39 0.07 -0.10 -0.01 0.00 0.00 -0.03 0.00 -0.01 21 8 -0.06 0.00 -0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 22 1 0.18 0.01 -0.02 -0.39 -0.05 0.07 0.22 0.06 -0.05 23 8 -0.01 0.00 0.00 0.02 -0.00 -0.00 -0.02 0.00 0.00 24 1 -0.11 0.06 0.02 0.15 -0.08 -0.03 -0.23 0.14 0.05 25 1 0.03 0.03 -0.02 -0.02 -0.05 0.03 0.02 0.06 -0.04 26 1 0.04 0.03 0.02 -0.03 -0.04 -0.03 0.03 0.05 0.04 43 44 45 A A A Frequencies -- 1276.2330 1286.6657 1305.4757 Red. masses -- 3.9121 1.1713 1.7522 Frc consts -- 3.7542 1.1425 1.7594 IR Inten -- 313.0326 0.1144 1.1350 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.07 0.01 0.00 0.00 -0.00 0.02 0.01 -0.00 2 6 0.30 0.07 -0.05 -0.00 -0.00 0.00 -0.02 -0.01 0.00 3 6 -0.21 -0.17 0.03 0.00 0.00 -0.00 -0.05 0.18 0.01 4 6 -0.03 0.01 0.01 -0.00 -0.00 0.00 0.01 0.00 -0.00 5 6 0.16 -0.15 -0.03 -0.00 0.00 0.00 -0.03 -0.15 -0.01 6 6 0.03 -0.00 -0.01 0.00 -0.00 -0.00 0.02 0.03 -0.00 7 6 0.02 0.13 0.00 -0.00 -0.00 0.00 0.06 -0.00 -0.01 8 6 -0.02 -0.04 0.00 0.00 0.00 -0.00 0.02 -0.02 -0.00 9 1 0.13 0.33 -0.01 -0.00 -0.01 0.00 -0.16 -0.44 0.01 10 1 -0.04 0.14 0.01 -0.00 -0.00 0.00 -0.48 -0.07 0.08 11 1 -0.22 0.37 0.06 0.00 -0.00 -0.00 -0.16 0.29 0.03 12 8 -0.05 0.04 0.02 0.00 -0.01 0.00 -0.01 0.02 0.01 13 6 -0.03 0.01 0.00 0.01 0.05 -0.03 0.00 0.00 0.00 14 6 -0.00 0.01 0.01 0.01 0.03 -0.02 0.00 -0.00 0.00 15 6 0.01 -0.01 -0.01 -0.02 -0.08 0.06 0.00 -0.00 -0.00 16 1 0.04 0.01 0.02 0.05 0.14 -0.10 -0.00 -0.00 0.00 17 1 -0.04 0.00 -0.00 -0.16 -0.03 -0.22 -0.00 0.00 -0.00 18 1 -0.02 0.02 -0.00 0.19 0.13 0.15 -0.00 -0.00 -0.00 19 1 0.11 -0.02 0.02 0.61 -0.13 0.13 0.00 0.00 0.00 20 1 0.08 -0.02 0.01 -0.61 0.09 -0.11 0.00 0.00 0.00 21 8 0.01 -0.01 -0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.01 22 1 0.20 0.03 -0.03 0.00 0.00 -0.00 0.59 0.08 -0.10 23 8 -0.04 0.03 0.01 0.00 -0.00 -0.00 -0.00 -0.03 -0.00 24 1 -0.42 0.24 0.09 0.00 -0.00 -0.00 0.01 0.01 -0.00 25 1 -0.04 0.17 -0.13 0.00 -0.00 0.00 -0.03 -0.03 0.02 26 1 0.01 0.16 0.15 -0.00 -0.00 -0.00 -0.04 -0.02 -0.01 46 47 48 A A A Frequencies -- 1347.1495 1382.3776 1386.7854 Red. masses -- 3.5339 1.7627 1.3055 Frc consts -- 3.7787 1.9847 1.4793 IR Inten -- 1.8510 53.7457 32.2011 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.01 -0.01 -0.00 -0.14 0.05 0.03 2 6 0.01 0.01 -0.00 0.00 0.00 -0.00 0.04 0.00 -0.01 3 6 -0.09 0.11 0.02 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 4 6 0.23 0.04 -0.04 -0.00 0.00 0.00 -0.01 0.01 0.00 5 6 -0.07 -0.12 0.00 0.01 -0.00 0.00 -0.01 -0.02 0.00 6 6 -0.15 0.17 0.03 0.02 -0.02 -0.00 0.01 -0.00 -0.00 7 6 0.17 0.01 -0.03 -0.01 0.01 0.00 0.00 0.01 -0.00 8 6 -0.10 -0.20 0.01 0.00 0.01 -0.00 -0.01 -0.01 0.00 9 1 0.21 0.49 -0.02 -0.00 -0.01 0.00 0.01 0.04 -0.00 10 1 0.03 -0.01 -0.00 -0.03 0.01 0.00 -0.01 0.01 0.00 11 1 0.27 -0.42 -0.06 -0.04 0.06 0.01 -0.04 0.06 0.01 12 8 -0.01 -0.01 0.00 0.02 0.00 0.01 0.00 0.00 0.00 13 6 0.01 -0.00 -0.00 -0.11 0.02 -0.03 -0.01 0.00 -0.00 14 6 0.02 -0.01 0.00 0.21 -0.06 0.01 0.01 -0.00 0.00 15 6 -0.01 0.00 0.01 -0.04 0.04 0.04 -0.00 0.00 0.00 16 1 -0.02 -0.00 -0.02 -0.17 -0.04 -0.13 -0.01 -0.00 -0.01 17 1 0.01 -0.00 -0.02 0.07 0.01 -0.18 0.00 0.00 -0.01 18 1 0.01 -0.02 -0.00 0.01 -0.19 -0.03 0.00 -0.01 -0.00 19 1 -0.07 0.02 -0.01 -0.61 0.15 -0.07 -0.03 0.01 -0.00 20 1 -0.10 0.03 -0.01 -0.62 0.15 -0.06 -0.03 0.01 -0.00 21 8 0.00 0.00 0.00 0.02 -0.00 0.00 0.00 -0.00 -0.00 22 1 -0.46 -0.04 0.07 -0.00 0.00 -0.00 0.04 0.02 -0.01 23 8 -0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 24 1 0.01 -0.01 -0.00 -0.03 0.03 0.01 0.34 -0.36 -0.07 25 1 0.01 0.01 -0.00 -0.04 0.01 -0.01 0.56 -0.14 0.14 26 1 0.01 0.01 -0.00 -0.04 0.01 0.03 0.48 -0.12 -0.34 49 50 51 A A A Frequencies -- 1423.8177 1461.7476 1469.6119 Red. masses -- 1.2305 1.0832 2.2876 Frc consts -- 1.4697 1.3636 2.9110 IR Inten -- 4.7175 19.8914 54.7271 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 -0.03 -0.00 2 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.07 -0.02 0.01 3 6 0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.18 -0.08 -0.03 4 6 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.02 0.11 0.01 5 6 0.00 -0.00 -0.00 -0.01 -0.01 0.00 -0.14 -0.12 0.02 6 6 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.08 -0.03 -0.01 7 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 0.07 -0.00 8 6 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.09 -0.04 0.01 9 1 0.00 0.00 -0.00 0.01 0.03 -0.00 0.11 0.42 -0.00 10 1 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.10 0.07 0.02 11 1 -0.00 0.00 0.00 -0.01 0.03 0.00 -0.21 0.38 0.05 12 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.02 0.01 0.00 13 6 -0.00 0.01 0.01 -0.01 0.00 0.00 0.02 -0.00 0.00 14 6 0.02 -0.00 0.00 -0.01 -0.04 -0.06 -0.01 0.01 0.01 15 6 -0.12 -0.01 -0.07 0.01 0.00 0.01 0.00 -0.00 -0.00 16 1 0.32 0.22 0.45 0.02 0.00 0.01 -0.01 -0.01 -0.01 17 1 0.46 -0.17 0.26 -0.01 0.01 -0.09 -0.01 0.00 0.04 18 1 0.55 0.08 0.08 -0.04 -0.08 -0.03 0.00 0.03 0.01 19 1 -0.05 0.01 0.04 -0.07 -0.04 0.69 0.02 0.00 -0.08 20 1 -0.04 0.05 0.01 0.15 0.65 0.19 -0.01 -0.08 -0.02 21 8 0.00 -0.01 -0.01 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 22 1 -0.00 0.00 0.00 -0.00 0.01 0.00 0.02 0.13 -0.00 23 8 -0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 24 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.18 -0.19 -0.05 25 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.06 0.36 -0.25 26 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.03 0.33 0.28 52 53 54 A A A Frequencies -- 1470.7300 1479.6614 1495.1524 Red. masses -- 1.2235 1.0471 1.0364 Frc consts -- 1.5592 1.3507 1.3651 IR Inten -- 28.4479 10.9166 8.0514 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 0.00 -0.01 0.00 -0.06 0.00 -0.00 -0.00 2 6 0.00 0.02 0.00 -0.00 0.00 -0.02 -0.00 -0.00 0.00 3 6 -0.06 0.05 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 4 6 0.00 -0.04 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 5 6 0.05 0.04 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 6 6 -0.02 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 7 6 -0.02 -0.03 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 8 6 0.03 0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 9 1 -0.04 -0.17 0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 10 1 0.06 -0.02 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 11 1 0.09 -0.14 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 12 8 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 13 6 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 14 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.01 15 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.04 0.03 16 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.19 0.55 -0.39 17 1 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.47 -0.15 -0.08 18 1 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.44 0.21 0.02 19 1 -0.01 -0.00 0.03 0.00 -0.00 0.00 -0.04 -0.01 -0.03 20 1 0.00 0.03 0.01 0.00 0.00 0.00 0.05 -0.00 0.03 21 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 22 1 0.02 -0.05 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 -0.03 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 24 1 0.30 -0.32 -0.06 0.13 -0.03 0.71 -0.00 0.00 -0.00 25 1 0.03 0.50 -0.33 -0.40 -0.25 0.12 -0.00 -0.00 0.00 26 1 0.16 0.48 0.33 0.42 0.24 -0.01 -0.00 -0.00 -0.00 55 56 57 A A A Frequencies -- 1503.2091 1516.4949 1620.4610 Red. masses -- 1.0551 2.3026 5.5529 Frc consts -- 1.4047 3.1200 8.5911 IR Inten -- 12.2457 22.8315 30.2568 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.01 0.00 2 6 0.00 0.00 -0.00 0.02 0.01 -0.00 -0.01 -0.05 -0.00 3 6 -0.01 -0.00 0.00 -0.06 -0.11 0.01 0.14 -0.24 -0.03 4 6 0.01 -0.00 -0.00 0.11 0.00 -0.02 -0.16 0.08 0.03 5 6 0.00 0.01 0.00 -0.06 0.12 0.01 0.10 -0.20 -0.02 6 6 -0.00 -0.00 0.00 -0.04 -0.12 0.00 -0.22 0.29 0.05 7 6 0.00 0.00 -0.00 0.20 0.02 -0.03 0.15 -0.14 -0.03 8 6 0.00 0.00 0.00 -0.05 0.10 0.01 -0.00 0.24 0.01 9 1 -0.01 -0.02 0.00 -0.25 -0.32 0.03 -0.26 -0.31 0.03 10 1 -0.02 -0.00 0.00 -0.65 -0.08 0.11 -0.15 -0.20 0.02 11 1 -0.01 0.00 0.00 -0.27 0.17 0.05 0.32 -0.45 -0.07 12 8 0.00 -0.00 -0.00 0.01 -0.02 -0.01 0.00 0.01 0.01 13 6 -0.01 -0.00 -0.01 0.01 -0.01 -0.00 -0.03 0.02 0.02 14 6 0.03 -0.02 -0.02 -0.01 0.00 0.00 0.01 -0.00 -0.00 15 6 0.01 -0.03 -0.03 -0.00 0.00 0.00 0.00 -0.00 -0.00 16 1 -0.20 -0.13 -0.29 0.02 0.01 0.02 -0.01 -0.00 -0.01 17 1 -0.14 0.01 0.63 0.01 -0.00 -0.04 -0.00 0.00 0.01 18 1 0.05 0.62 0.19 -0.00 -0.04 -0.01 -0.00 0.01 0.00 19 1 -0.09 0.00 0.06 0.01 -0.00 -0.00 -0.00 -0.00 -0.01 20 1 -0.06 0.09 0.00 0.01 -0.01 0.00 -0.01 -0.00 -0.00 21 8 0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.01 -0.02 22 1 -0.02 -0.00 0.00 -0.38 -0.06 0.06 0.18 0.13 -0.02 23 8 -0.00 -0.00 0.00 0.00 0.01 0.00 0.00 0.05 0.00 24 1 0.00 -0.00 -0.00 0.01 -0.02 -0.00 0.01 -0.02 -0.00 25 1 0.00 0.00 -0.00 0.02 0.04 -0.03 -0.01 0.04 -0.03 26 1 0.00 0.00 0.00 0.03 0.04 0.03 0.01 0.03 0.03 58 59 60 A A A Frequencies -- 1639.3896 1740.4279 1808.0014 Red. masses -- 6.2462 10.6826 11.9140 Frc consts -- 9.8908 19.0650 22.9458 IR Inten -- 10.2840 199.7703 191.9901 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 -0.00 0.02 -0.04 -0.01 0.00 0.00 0.00 2 6 0.01 0.07 0.00 -0.13 0.72 0.06 0.00 -0.02 -0.00 3 6 -0.16 -0.13 0.02 0.09 -0.07 -0.02 -0.02 0.02 0.00 4 6 0.32 0.13 -0.05 -0.08 0.02 0.01 0.03 -0.01 -0.01 5 6 -0.23 -0.22 0.03 0.03 0.00 -0.00 -0.04 0.04 0.03 6 6 0.13 0.07 -0.02 -0.03 0.01 0.01 0.02 -0.02 -0.01 7 6 -0.27 -0.10 0.04 0.06 0.01 -0.01 -0.01 0.00 -0.00 8 6 0.19 0.24 -0.02 -0.05 -0.02 0.01 0.00 -0.01 -0.00 9 1 -0.10 -0.40 0.00 -0.01 0.08 0.00 0.00 -0.01 0.00 10 1 0.35 -0.04 -0.06 -0.06 -0.01 0.01 0.01 0.00 -0.00 11 1 0.11 0.13 -0.02 0.00 -0.03 0.00 0.00 0.01 0.03 12 8 0.00 0.01 0.00 0.01 -0.00 0.00 0.03 -0.03 -0.03 13 6 0.03 -0.01 -0.00 -0.01 0.01 0.01 -0.11 0.47 0.62 14 6 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.03 -0.04 -0.04 15 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 16 1 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.08 -0.04 -0.10 17 1 -0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.04 0.03 0.02 18 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.05 0.03 0.02 19 1 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.12 -0.04 -0.14 20 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.09 -0.17 -0.05 21 8 -0.00 0.00 0.00 0.00 -0.01 -0.01 0.03 -0.30 -0.42 22 1 -0.43 0.05 0.07 0.09 0.06 -0.01 -0.05 -0.02 0.02 23 8 0.00 -0.04 -0.00 0.07 -0.47 -0.03 -0.00 0.01 0.00 24 1 -0.03 0.02 0.01 -0.22 0.19 0.05 0.01 -0.00 -0.00 25 1 0.03 -0.01 0.00 0.12 -0.16 0.08 -0.00 0.00 -0.00 26 1 0.02 -0.01 -0.01 0.08 -0.15 -0.13 -0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3033.5871 3036.0903 3043.2509 Red. masses -- 1.0374 1.0610 1.0353 Frc consts -- 5.6251 5.7625 5.6491 IR Inten -- 2.4897 10.8637 25.6860 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 -0.01 -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 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 9 1 0.02 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 10 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 11 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 12 8 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 13 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 14 6 0.00 0.00 -0.00 -0.01 -0.04 -0.06 0.00 0.00 -0.00 15 6 -0.00 0.00 -0.00 -0.00 0.01 0.01 -0.04 -0.00 -0.02 16 1 0.00 -0.00 -0.00 0.04 -0.03 -0.02 0.48 -0.34 -0.25 17 1 0.00 0.00 0.00 -0.02 -0.06 0.00 0.14 0.54 0.01 18 1 -0.00 -0.00 0.00 0.01 0.02 -0.05 -0.09 -0.16 0.50 19 1 -0.00 -0.00 -0.00 0.18 0.68 0.01 0.00 0.01 -0.00 20 1 -0.00 -0.00 0.00 -0.11 -0.21 0.66 -0.01 -0.01 0.03 21 8 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 22 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 23 8 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 24 1 -0.24 -0.30 0.03 0.00 0.00 -0.00 0.00 0.00 -0.00 25 1 0.00 0.34 0.55 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 1 -0.18 0.39 -0.50 0.00 -0.00 0.00 0.00 -0.00 0.00 64 65 66 A A A Frequencies -- 3060.7644 3088.7652 3105.6752 Red. masses -- 1.1001 1.0991 1.1019 Frc consts -- 6.0722 6.1782 6.2622 IR Inten -- 2.1940 6.2958 20.2369 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.02 0.00 -0.09 -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 6 -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 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 11 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 12 8 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 13 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 14 6 -0.02 -0.07 0.05 0.00 0.00 -0.00 0.00 0.01 0.00 15 6 0.00 0.02 -0.01 -0.00 0.00 0.00 -0.04 0.07 0.05 16 1 0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.58 -0.40 -0.29 17 1 -0.03 -0.14 -0.00 0.00 0.00 0.00 -0.15 -0.52 -0.00 18 1 -0.03 -0.05 0.15 0.00 0.00 -0.00 0.05 0.12 -0.31 19 1 0.17 0.66 0.04 0.00 0.00 -0.00 -0.03 -0.09 -0.00 20 1 0.11 0.18 -0.65 -0.00 -0.00 0.00 0.01 0.01 -0.04 21 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 22 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 23 8 -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 -0.01 -0.01 -0.02 0.00 0.00 -0.00 25 1 -0.00 0.00 0.00 -0.00 0.39 0.59 0.00 -0.00 -0.00 26 1 -0.00 0.00 -0.00 0.20 -0.43 0.51 -0.00 0.00 -0.00 67 68 69 A A A Frequencies -- 3112.1438 3140.7528 3176.2128 Red. masses -- 1.1026 1.1012 1.0879 Frc consts -- 6.2918 6.4000 6.4662 IR Inten -- 19.3858 11.1191 5.3590 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.04 -0.08 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 0.01 0.01 -0.00 7 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.08 -0.00 8 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.03 0.01 0.00 9 1 -0.00 0.00 -0.00 0.02 -0.01 -0.00 0.33 -0.15 -0.06 10 1 0.00 0.00 0.00 -0.00 0.01 0.00 -0.10 0.89 0.05 11 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.17 -0.13 0.02 12 8 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 13 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 14 6 0.01 0.02 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 15 6 0.03 0.06 -0.06 0.00 -0.00 -0.00 -0.00 -0.00 0.00 16 1 -0.07 0.07 0.03 -0.00 0.00 0.00 0.00 -0.00 -0.00 17 1 -0.15 -0.58 -0.03 0.00 0.00 -0.00 0.00 0.00 0.00 18 1 -0.12 -0.22 0.71 0.00 0.00 -0.00 -0.00 0.00 0.00 19 1 -0.04 -0.14 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 20 1 -0.02 -0.04 0.15 0.00 0.00 -0.00 0.00 -0.00 0.00 21 8 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 22 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.02 0.00 23 8 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 0.60 0.70 -0.08 -0.01 -0.01 0.00 25 1 -0.00 0.00 0.00 -0.01 0.13 0.23 -0.00 -0.01 -0.01 26 1 0.00 -0.00 0.00 -0.08 0.14 -0.20 0.00 -0.01 0.01 70 71 72 A A A Frequencies -- 3197.1792 3205.2071 3207.6556 Red. masses -- 1.0915 1.0909 1.0943 Frc consts -- 6.5736 6.6032 6.6335 IR Inten -- 7.5789 5.0900 1.9803 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 0.01 -0.09 -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 -0.02 -0.01 0.00 0.00 0.00 -0.00 -0.07 -0.05 0.01 7 6 -0.00 0.03 0.00 -0.00 0.00 0.00 0.01 -0.03 -0.00 8 6 -0.07 0.03 0.01 -0.00 0.00 0.00 0.01 -0.01 -0.00 9 1 0.82 -0.37 -0.15 0.02 -0.01 -0.00 -0.16 0.07 0.03 10 1 0.03 -0.30 -0.01 0.00 -0.04 -0.00 -0.03 0.29 0.02 11 1 0.21 0.16 -0.03 -0.01 -0.00 0.00 0.75 0.55 -0.10 12 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 13 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 14 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 15 6 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 0.00 17 1 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 18 1 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 8 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 22 1 0.00 -0.03 -0.00 -0.11 0.99 0.05 -0.00 0.02 0.00 23 8 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 24 1 -0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 25 1 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 26 1 0.00 -0.01 0.01 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 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 8 and mass 15.99491 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 Molecular mass: 192.07864 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1080.394816 5746.096722 6502.758692 X 0.999869 -0.015816 -0.003388 Y 0.015811 0.999874 -0.001501 Z 0.003411 0.001447 0.999993 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08017 0.01507 0.01332 Rotational constants (GHZ): 1.67045 0.31408 0.27753 Zero-point vibrational energy 542796.8 (Joules/Mol) 129.73156 (Kcal/Mol) Warning -- explicit consideration of 20 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 31.04 61.81 64.26 87.63 136.14 (Kelvin) 216.20 217.23 267.29 299.15 331.68 381.83 452.19 518.56 592.49 619.05 703.15 738.69 826.89 856.09 860.92 906.28 983.64 1007.66 1048.79 1146.60 1168.59 1237.89 1288.06 1328.41 1366.82 1410.39 1419.23 1462.01 1470.69 1507.97 1560.63 1571.30 1600.10 1607.63 1656.30 1708.74 1735.42 1836.21 1851.23 1878.29 1938.25 1988.93 1995.27 2048.56 2103.13 2114.44 2116.05 2128.90 2151.19 2162.78 2181.90 2331.48 2358.72 2504.09 2601.31 4364.66 4368.26 4378.56 4403.76 4444.04 4468.37 4477.68 4518.84 4569.86 4600.03 4611.58 4615.10 Zero-point correction= 0.206740 (Hartree/Particle) Thermal correction to Energy= 0.220682 Thermal correction to Enthalpy= 0.221626 Thermal correction to Gibbs Free Energy= 0.163732 Sum of electronic and zero-point Energies= -652.081129 Sum of electronic and thermal Energies= -652.067188 Sum of electronic and thermal Enthalpies= -652.066244 Sum of electronic and thermal Free Energies= -652.124137 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 138.480 50.464 121.847 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.664 Rotational 0.889 2.981 32.068 Vibrational 136.702 44.502 48.115 Vibration 1 0.593 1.985 6.484 Vibration 2 0.595 1.980 5.118 Vibration 3 0.595 1.980 5.041 Vibration 4 0.597 1.973 4.428 Vibration 5 0.603 1.953 3.562 Vibration 6 0.618 1.902 2.669 Vibration 7 0.618 1.902 2.660 Vibration 8 0.632 1.859 2.270 Vibration 9 0.641 1.829 2.062 Vibration 10 0.652 1.794 1.875 Vibration 11 0.671 1.737 1.626 Vibration 12 0.702 1.646 1.340 Vibration 13 0.735 1.554 1.120 Vibration 14 0.776 1.445 0.920 Vibration 15 0.791 1.404 0.858 Vibration 16 0.845 1.275 0.687 Vibration 17 0.868 1.220 0.625 Vibration 18 0.931 1.086 0.495 Vibration 19 0.953 1.042 0.458 Vibration 20 0.956 1.035 0.452 Q Log10(Q) Ln(Q) Total Bot 0.487926D-75 -75.311646 -173.411475 Total V=0 0.605691D+20 19.782251 45.550316 Vib (Bot) 0.205026D-89 -89.688191 -206.514692 Vib (Bot) 1 0.960112D+01 0.982322 2.261879 Vib (Bot) 2 0.481482D+01 0.682580 1.571698 Vib (Bot) 3 0.463108D+01 0.665683 1.532791 Vib (Bot) 4 0.339010D+01 0.530213 1.220860 Vib (Bot) 5 0.217118D+01 0.336696 0.775271 Vib (Bot) 6 0.134929D+01 0.130105 0.299577 Vib (Bot) 7 0.134264D+01 0.127960 0.294639 Vib (Bot) 8 0.107898D+01 0.033012 0.076013 Vib (Bot) 9 0.956045D+00 -0.019522 -0.044950 Vib (Bot) 10 0.854179D+00 -0.068451 -0.157615 Vib (Bot) 11 0.729935D+00 -0.136716 -0.314799 Vib (Bot) 12 0.600148D+00 -0.221742 -0.510579 Vib (Bot) 13 0.508404D+00 -0.293791 -0.676479 Vib (Bot) 14 0.429051D+00 -0.367491 -0.846179 Vib (Bot) 15 0.404878D+00 -0.392676 -0.904170 Vib (Bot) 16 0.339652D+00 -0.468966 -1.079834 Vib (Bot) 17 0.316283D+00 -0.499924 -1.151117 Vib (Bot) 18 0.266543D+00 -0.574232 -1.322218 Vib (Bot) 19 0.252239D+00 -0.598187 -1.377378 Vib (Bot) 20 0.249961D+00 -0.602127 -1.386450 Vib (V=0) 0.254511D+06 5.405706 12.447099 Vib (V=0) 1 0.101141D+02 1.004928 2.313933 Vib (V=0) 2 0.534071D+01 0.727599 1.675358 Vib (V=0) 3 0.515800D+01 0.712481 1.640548 Vib (V=0) 4 0.392678D+01 0.594036 1.367819 Vib (V=0) 5 0.272801D+01 0.435846 1.003572 Vib (V=0) 6 0.193895D+01 0.287567 0.662147 Vib (V=0) 7 0.193272D+01 0.286169 0.658928 Vib (V=0) 8 0.168920D+01 0.227680 0.524254 Vib (V=0) 9 0.157890D+01 0.198354 0.456728 Vib (V=0) 10 0.148976D+01 0.173116 0.398614 Vib (V=0) 11 0.138476D+01 0.141375 0.325529 Vib (V=0) 12 0.128114D+01 0.107596 0.247749 Vib (V=0) 13 0.121307D+01 0.083887 0.193158 Vib (V=0) 14 0.115885D+01 0.064028 0.147429 Vib (V=0) 15 0.114337D+01 0.058187 0.133981 Vib (V=0) 16 0.110445D+01 0.043147 0.099350 Vib (V=0) 17 0.109164D+01 0.038079 0.087679 Vib (V=0) 18 0.106661D+01 0.028005 0.064484 Vib (V=0) 19 0.106002D+01 0.025315 0.058290 Vib (V=0) 20 0.105900D+01 0.024896 0.057325 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.104634D+09 8.019673 18.465978 Rotational 0.227443D+07 6.356872 14.637239 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002591 -0.000011678 -0.000001746 2 6 0.000002081 0.000004420 0.000001547 3 6 0.000001794 0.000000921 -0.000004162 4 6 0.000000896 -0.000002308 0.000004500 5 6 -0.000002226 -0.000001028 0.000004592 6 6 0.000003528 0.000000763 -0.000007181 7 6 0.000002013 -0.000001002 0.000005317 8 6 -0.000005096 -0.000000968 -0.000000456 9 1 0.000000710 0.000000702 0.000000435 10 1 -0.000000095 0.000000438 -0.000000785 11 1 -0.000000966 0.000000215 -0.000000284 12 8 -0.000007499 -0.000008276 -0.000011192 13 6 0.000013781 0.000016859 0.000011542 14 6 -0.000001323 -0.000000749 -0.000004625 15 6 0.000001488 0.000000459 0.000001060 16 1 -0.000000186 -0.000000732 -0.000000318 17 1 0.000000287 0.000000466 -0.000000253 18 1 0.000000101 -0.000000158 -0.000000035 19 1 0.000000074 -0.000000970 -0.000000148 20 1 -0.000000573 -0.000000223 0.000000148 21 8 -0.000004606 -0.000005464 0.000001953 22 1 -0.000000223 -0.000000148 -0.000001044 23 8 -0.000001247 0.000000907 -0.000000101 24 1 -0.000000422 0.000000294 0.000000027 25 1 -0.000000378 0.000003378 0.000002531 26 1 0.000000677 0.000003881 -0.000001322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016859 RMS 0.000004170 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016046 RMS 0.000002229 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 --- 0.00065 0.00131 0.00183 0.00226 0.00403 Eigenvalues --- 0.01472 0.01517 0.01713 0.01812 0.02126 Eigenvalues --- 0.02350 0.02533 0.02577 0.02778 0.02896 Eigenvalues --- 0.03469 0.03494 0.04105 0.04442 0.04514 Eigenvalues --- 0.05072 0.05495 0.05541 0.07729 0.10660 Eigenvalues --- 0.10974 0.11114 0.11757 0.12030 0.12338 Eigenvalues --- 0.12454 0.13042 0.13080 0.14485 0.16243 Eigenvalues --- 0.16789 0.18300 0.18889 0.19123 0.20024 Eigenvalues --- 0.20880 0.21138 0.21757 0.23105 0.24238 Eigenvalues --- 0.25564 0.29047 0.29760 0.31325 0.32671 Eigenvalues --- 0.32791 0.33243 0.33256 0.33538 0.33561 Eigenvalues --- 0.33610 0.34238 0.34574 0.34875 0.34983 Eigenvalues --- 0.35685 0.36329 0.36556 0.36762 0.40583 Eigenvalues --- 0.41485 0.44619 0.45818 0.46437 0.51069 Eigenvalues --- 0.81147 0.87761 Angle between quadratic step and forces= 78.94 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00031102 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86305 0.00000 0.00000 0.00000 0.00000 2.86305 R2 2.05549 0.00000 0.00000 0.00000 0.00000 2.05549 R3 2.06545 0.00000 0.00000 0.00002 0.00002 2.06547 R4 2.06567 -0.00000 0.00000 -0.00002 -0.00002 2.06565 R5 2.83486 0.00000 0.00000 0.00000 0.00000 2.83486 R6 2.29657 0.00000 0.00000 0.00000 0.00000 2.29657 R7 2.64235 0.00000 0.00000 0.00001 0.00001 2.64236 R8 2.63945 -0.00000 0.00000 -0.00001 -0.00001 2.63944 R9 2.60972 -0.00000 0.00000 -0.00000 -0.00000 2.60972 R10 2.04439 -0.00000 0.00000 -0.00000 -0.00000 2.04439 R11 2.62867 0.00000 0.00000 0.00001 0.00001 2.62868 R12 2.63742 -0.00000 0.00000 -0.00002 -0.00002 2.63741 R13 2.62410 -0.00000 0.00000 -0.00001 -0.00001 2.62409 R14 2.04334 -0.00000 0.00000 -0.00000 -0.00000 2.04334 R15 2.62833 0.00000 0.00000 0.00001 0.00001 2.62834 R16 2.04666 0.00000 0.00000 0.00000 0.00000 2.04666 R17 2.04434 -0.00000 0.00000 -0.00000 -0.00000 2.04434 R18 2.59374 0.00002 0.00000 0.00006 0.00006 2.59381 R19 2.85296 -0.00000 0.00000 -0.00002 -0.00002 2.85294 R20 2.26582 -0.00001 0.00000 -0.00002 -0.00002 2.26580 R21 2.88013 0.00000 0.00000 0.00001 0.00001 2.88014 R22 2.06793 0.00000 0.00000 0.00000 0.00000 2.06793 R23 2.06786 -0.00000 0.00000 -0.00000 -0.00000 2.06785 R24 2.06249 -0.00000 0.00000 -0.00000 -0.00000 2.06249 R25 2.06116 0.00000 0.00000 0.00000 0.00000 2.06116 R26 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 A1 1.89734 0.00000 0.00000 0.00000 0.00000 1.89734 A2 1.93613 -0.00001 0.00000 -0.00015 -0.00015 1.93598 A3 1.93544 0.00001 0.00000 0.00015 0.00015 1.93559 A4 1.91041 0.00000 0.00000 -0.00006 -0.00006 1.91035 A5 1.90926 -0.00000 0.00000 0.00006 0.00006 1.90932 A6 1.87506 0.00000 0.00000 -0.00000 -0.00000 1.87505 A7 2.07558 0.00000 0.00000 0.00000 0.00000 2.07559 A8 2.10435 -0.00000 0.00000 -0.00001 -0.00001 2.10434 A9 2.10325 0.00000 0.00000 0.00000 0.00000 2.10326 A10 2.05999 -0.00000 0.00000 -0.00000 -0.00000 2.05999 A11 2.14201 0.00000 0.00000 0.00001 0.00001 2.14202 A12 2.08118 -0.00000 0.00000 -0.00000 -0.00000 2.08118 A13 2.09170 0.00000 0.00000 0.00001 0.00001 2.09171 A14 2.08525 -0.00000 0.00000 -0.00001 -0.00001 2.08524 A15 2.10621 0.00000 0.00000 0.00001 0.00001 2.10622 A16 2.11612 -0.00000 0.00000 -0.00001 -0.00001 2.11611 A17 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04727 A18 2.11772 0.00000 0.00000 0.00001 0.00001 2.11773 A19 2.07611 0.00000 0.00000 0.00000 0.00000 2.07612 A20 2.09720 -0.00000 0.00000 -0.00001 -0.00001 2.09719 A21 2.10986 0.00000 0.00000 0.00001 0.00001 2.10986 A22 2.10311 0.00000 0.00000 0.00000 0.00000 2.10312 A23 2.08623 0.00000 0.00000 0.00001 0.00001 2.08623 A24 2.09384 -0.00000 0.00000 -0.00001 -0.00001 2.09384 A25 2.09812 0.00000 0.00000 -0.00000 -0.00000 2.09812 A26 2.10347 0.00000 0.00000 0.00001 0.00001 2.10348 A27 2.08160 -0.00000 0.00000 -0.00001 -0.00001 2.08159 A28 2.08507 0.00001 0.00000 0.00001 0.00001 2.08508 A29 1.91691 -0.00001 0.00000 -0.00003 -0.00003 1.91688 A30 2.15948 0.00000 0.00000 -0.00000 -0.00000 2.15948 A31 2.20678 0.00000 0.00000 0.00003 0.00003 2.20682 A32 1.97685 0.00000 0.00000 0.00001 0.00001 1.97685 A33 1.87218 -0.00000 0.00000 -0.00002 -0.00002 1.87216 A34 1.87500 0.00000 0.00000 0.00002 0.00002 1.87502 A35 1.94533 0.00000 0.00000 -0.00001 -0.00001 1.94533 A36 1.94777 -0.00000 0.00000 0.00001 0.00001 1.94778 A37 1.83933 -0.00000 0.00000 -0.00001 -0.00001 1.83932 A38 1.92271 -0.00000 0.00000 -0.00001 -0.00001 1.92270 A39 1.94125 0.00000 0.00000 0.00000 0.00000 1.94125 A40 1.94009 0.00000 0.00000 0.00000 0.00000 1.94009 A41 1.89060 0.00000 0.00000 0.00000 0.00000 1.89060 A42 1.89112 0.00000 0.00000 0.00000 0.00000 1.89113 A43 1.87629 -0.00000 0.00000 -0.00000 -0.00000 1.87629 D1 -3.13347 0.00000 0.00000 -0.00088 -0.00088 -3.13434 D2 0.00735 0.00000 0.00000 -0.00095 -0.00095 0.00640 D3 -1.03201 -0.00000 0.00000 -0.00104 -0.00104 -1.03306 D4 2.10880 -0.00000 0.00000 -0.00111 -0.00111 2.10768 D5 1.05011 -0.00000 0.00000 -0.00105 -0.00105 1.04906 D6 -2.09226 -0.00000 0.00000 -0.00112 -0.00112 -2.09338 D7 3.12356 0.00000 0.00000 0.00011 0.00011 3.12368 D8 -0.01722 -0.00000 0.00000 0.00013 0.00013 -0.01710 D9 -0.01725 -0.00000 0.00000 0.00018 0.00018 -0.01706 D10 3.12515 -0.00000 0.00000 0.00020 0.00020 3.12535 D11 3.13922 0.00000 0.00000 0.00002 0.00002 3.13925 D12 0.00303 -0.00000 0.00000 0.00001 0.00001 0.00304 D13 -0.00314 0.00000 0.00000 0.00001 0.00001 -0.00313 D14 -3.13934 0.00000 0.00000 -0.00000 -0.00000 -3.13934 D15 -3.13771 0.00000 0.00000 -0.00003 -0.00003 -3.13774 D16 0.00123 0.00000 0.00000 0.00001 0.00001 0.00124 D17 0.00470 -0.00000 0.00000 -0.00001 -0.00001 0.00468 D18 -3.13955 -0.00000 0.00000 0.00003 0.00003 -3.13952 D19 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D20 -3.07550 -0.00000 0.00000 -0.00001 -0.00001 -3.07551 D21 3.13404 -0.00000 0.00000 0.00001 0.00001 3.13405 D22 0.06063 -0.00000 0.00000 0.00001 0.00001 0.06063 D23 0.00572 0.00000 0.00000 0.00000 0.00000 0.00572 D24 3.14026 0.00000 0.00000 0.00001 0.00001 3.14027 D25 3.07638 -0.00000 0.00000 0.00000 0.00000 3.07638 D26 -0.07226 0.00000 0.00000 0.00001 0.00001 -0.07225 D27 -2.14669 0.00000 0.00000 0.00007 0.00007 -2.14662 D28 1.06314 0.00000 0.00000 0.00007 0.00007 1.06321 D29 -0.00412 0.00000 0.00000 -0.00000 -0.00000 -0.00413 D30 3.13765 0.00000 0.00000 -0.00000 -0.00000 3.13765 D31 -3.13861 0.00000 0.00000 -0.00001 -0.00001 -3.13862 D32 0.00316 -0.00000 0.00000 -0.00001 -0.00001 0.00315 D33 -0.00105 -0.00000 0.00000 0.00001 0.00001 -0.00104 D34 -3.14002 -0.00000 0.00000 -0.00003 -0.00003 -3.14005 D35 3.14037 0.00000 0.00000 0.00001 0.00001 3.14038 D36 0.00139 -0.00000 0.00000 -0.00003 -0.00003 0.00136 D37 3.12601 -0.00000 0.00000 -0.00010 -0.00010 3.12590 D38 -0.01103 -0.00000 0.00000 -0.00009 -0.00009 -0.01112 D39 3.12494 -0.00000 0.00000 -0.00025 -0.00025 3.12469 D40 -1.00429 0.00000 0.00000 -0.00027 -0.00027 -1.00456 D41 0.96584 -0.00000 0.00000 -0.00028 -0.00028 0.96556 D42 -0.02137 -0.00000 0.00000 -0.00027 -0.00027 -0.02164 D43 2.13259 0.00000 0.00000 -0.00028 -0.00028 2.13230 D44 -2.18047 -0.00000 0.00000 -0.00029 -0.00029 -2.18076 D45 3.13574 0.00000 0.00000 0.00000 0.00000 3.13574 D46 -1.05087 0.00000 0.00000 0.00000 0.00000 -1.05087 D47 1.03926 0.00000 0.00000 0.00000 0.00000 1.03926 D48 1.02255 -0.00000 0.00000 0.00003 0.00003 1.02258 D49 3.11913 -0.00000 0.00000 0.00002 0.00002 3.11915 D50 -1.07393 -0.00000 0.00000 0.00002 0.00002 -1.07391 D51 -1.02876 0.00000 0.00000 0.00003 0.00003 -1.02872 D52 1.06782 0.00000 0.00000 0.00003 0.00003 1.06785 D53 -3.12524 0.00000 0.00000 0.00003 0.00003 -3.12521 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001776 0.001800 YES RMS Displacement 0.000311 0.001200 YES Predicted change in Energy=-6.244739D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5151 -DE/DX = 0.0 ! ! R2 R(1,24) 1.0877 -DE/DX = 0.0 ! ! R3 R(1,25) 1.093 -DE/DX = 0.0 ! ! R4 R(1,26) 1.0931 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5001 -DE/DX = 0.0 ! ! R6 R(2,23) 1.2153 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3983 -DE/DX = 0.0 ! ! R8 R(3,8) 1.3967 -DE/DX = 0.0 ! ! R9 R(4,5) 1.381 -DE/DX = 0.0 ! ! R10 R(4,22) 1.0818 -DE/DX = 0.0 ! ! R11 R(5,6) 1.391 -DE/DX = 0.0 ! ! R12 R(5,12) 1.3957 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3886 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0813 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3908 -DE/DX = 0.0 ! ! R16 R(7,10) 1.083 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0818 -DE/DX = 0.0 ! ! R18 R(12,13) 1.3726 -DE/DX = 0.0 ! ! R19 R(13,14) 1.5097 -DE/DX = 0.0 ! ! R20 R(13,21) 1.199 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5241 -DE/DX = 0.0 ! ! R22 R(14,19) 1.0943 -DE/DX = 0.0 ! ! R23 R(14,20) 1.0943 -DE/DX = 0.0 ! ! R24 R(15,16) 1.0914 -DE/DX = 0.0 ! ! R25 R(15,17) 1.0907 -DE/DX = 0.0 ! ! R26 R(15,18) 1.0905 -DE/DX = 0.0 ! ! A1 A(2,1,24) 108.7096 -DE/DX = 0.0 ! ! A2 A(2,1,25) 110.9323 -DE/DX = 0.0 ! ! A3 A(2,1,26) 110.8923 -DE/DX = 0.0 ! ! A4 A(24,1,25) 109.4582 -DE/DX = 0.0 ! ! A5 A(24,1,26) 109.3927 -DE/DX = 0.0 ! ! A6 A(25,1,26) 107.4328 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.9222 -DE/DX = 0.0 ! ! A8 A(1,2,23) 120.5702 -DE/DX = 0.0 ! ! A9 A(3,2,23) 120.5075 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.0287 -DE/DX = 0.0 ! ! A11 A(2,3,8) 122.7282 -DE/DX = 0.0 ! ! A12 A(4,3,8) 119.2431 -DE/DX = 0.0 ! ! A13 A(3,4,5) 119.8458 -DE/DX = 0.0 ! ! A14 A(3,4,22) 119.4763 -DE/DX = 0.0 ! ! A15 A(5,4,22) 120.6772 -DE/DX = 0.0 ! ! A16 A(4,5,6) 121.2448 -DE/DX = 0.0 ! ! A17 A(4,5,12) 117.3002 -DE/DX = 0.0 ! ! A18 A(6,5,12) 121.3365 -DE/DX = 0.0 ! ! A19 A(5,6,7) 118.9525 -DE/DX = 0.0 ! ! A20 A(5,6,11) 120.1604 -DE/DX = 0.0 ! ! A21 A(7,6,11) 120.8858 -DE/DX = 0.0 ! ! A22 A(6,7,8) 120.4996 -DE/DX = 0.0 ! ! A23 A(6,7,10) 119.5321 -DE/DX = 0.0 ! ! A24 A(8,7,10) 119.9684 -DE/DX = 0.0 ! ! A25 A(3,8,7) 120.2132 -DE/DX = 0.0 ! ! A26 A(3,8,9) 120.52 -DE/DX = 0.0 ! ! A27 A(7,8,9) 119.2666 -DE/DX = 0.0 ! ! A28 A(5,12,13) 119.4656 -DE/DX = 0.0 ! ! A29 A(12,13,14) 109.8309 -DE/DX = 0.0 ! ! A30 A(12,13,21) 123.7291 -DE/DX = 0.0 ! ! A31 A(14,13,21) 126.4394 -DE/DX = 0.0 ! ! A32 A(13,14,15) 113.2651 -DE/DX = 0.0 ! ! A33 A(13,14,19) 107.2678 -DE/DX = 0.0 ! ! A34 A(13,14,20) 107.4296 -DE/DX = 0.0 ! ! A35 A(15,14,19) 111.4593 -DE/DX = 0.0 ! ! A36 A(15,14,20) 111.5989 -DE/DX = 0.0 ! ! A37 A(19,14,20) 105.3859 -DE/DX = 0.0 ! ! A38 A(14,15,16) 110.163 -DE/DX = 0.0 ! ! A39 A(14,15,17) 111.2253 -DE/DX = 0.0 ! ! A40 A(14,15,18) 111.159 -DE/DX = 0.0 ! ! A41 A(16,15,17) 108.3234 -DE/DX = 0.0 ! ! A42 A(16,15,18) 108.3535 -DE/DX = 0.0 ! ! A43 A(17,15,18) 107.5034 -DE/DX = 0.0 ! ! D1 D(24,1,2,3) -179.5344 -DE/DX = 0.0 ! ! D2 D(24,1,2,23) 0.421 -DE/DX = 0.0 ! ! D3 D(25,1,2,3) -59.1301 -DE/DX = 0.0 ! ! D4 D(25,1,2,23) 120.8253 -DE/DX = 0.0 ! ! D5 D(26,1,2,3) 60.1669 -DE/DX = 0.0 ! ! D6 D(26,1,2,23) -119.8778 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 178.9671 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) -0.9869 -DE/DX = 0.0 ! ! D9 D(23,2,3,4) -0.9883 -DE/DX = 0.0 ! ! D10 D(23,2,3,8) 179.0578 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 179.8643 -DE/DX = 0.0 ! ! D12 D(2,3,4,22) 0.1735 -DE/DX = 0.0 ! ! D13 D(8,3,4,5) -0.1801 -DE/DX = 0.0 ! ! D14 D(8,3,4,22) -179.8709 -DE/DX = 0.0 ! ! D15 D(2,3,8,7) -179.7776 -DE/DX = 0.0 ! ! D16 D(2,3,8,9) 0.0705 -DE/DX = 0.0 ! ! D17 D(4,3,8,7) 0.269 -DE/DX = 0.0 ! ! D18 D(4,3,8,9) -179.8829 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) -0.1196 -DE/DX = 0.0 ! ! D20 D(3,4,5,12) -176.2134 -DE/DX = 0.0 ! ! D21 D(22,4,5,6) 179.5675 -DE/DX = 0.0 ! ! D22 D(22,4,5,12) 3.4737 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.3278 -DE/DX = 0.0 ! ! D24 D(4,5,6,11) 179.9239 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) 176.2636 -DE/DX = 0.0 ! ! D26 D(12,5,6,11) -4.1404 -DE/DX = 0.0 ! ! D27 D(4,5,12,13) -122.9965 -DE/DX = 0.0 ! ! D28 D(6,5,12,13) 60.9136 -DE/DX = 0.0 ! ! D29 D(5,6,7,8) -0.2361 -DE/DX = 0.0 ! ! D30 D(5,6,7,10) 179.7741 -DE/DX = 0.0 ! ! D31 D(11,6,7,8) -179.8292 -DE/DX = 0.0 ! ! D32 D(11,6,7,10) 0.181 -DE/DX = 0.0 ! ! D33 D(6,7,8,3) -0.06 -DE/DX = 0.0 ! ! D34 D(6,7,8,9) -179.91 -DE/DX = 0.0 ! ! D35 D(10,7,8,3) 179.9297 -DE/DX = 0.0 ! ! D36 D(10,7,8,9) 0.0797 -DE/DX = 0.0 ! ! D37 D(5,12,13,14) 179.1069 -DE/DX = 0.0 ! ! D38 D(5,12,13,21) -0.6318 -DE/DX = 0.0 ! ! D39 D(12,13,14,15) 179.0457 -DE/DX = 0.0 ! ! D40 D(12,13,14,19) -57.5417 -DE/DX = 0.0 ! ! D41 D(12,13,14,20) 55.3383 -DE/DX = 0.0 ! ! D42 D(21,13,14,15) -1.2244 -DE/DX = 0.0 ! ! D43 D(21,13,14,19) 122.1881 -DE/DX = 0.0 ! ! D44 D(21,13,14,20) -124.9318 -DE/DX = 0.0 ! ! D45 D(13,14,15,16) 179.6646 -DE/DX = 0.0 ! ! D46 D(13,14,15,17) -60.2104 -DE/DX = 0.0 ! ! D47 D(13,14,15,18) 59.545 -DE/DX = 0.0 ! ! D48 D(19,14,15,16) 58.5879 -DE/DX = 0.0 ! ! D49 D(19,14,15,17) 178.7129 -DE/DX = 0.0 ! ! D50 D(19,14,15,18) -61.5317 -DE/DX = 0.0 ! ! D51 D(20,14,15,16) -58.9436 -DE/DX = 0.0 ! ! D52 D(20,14,15,17) 61.1814 -DE/DX = 0.0 ! ! D53 D(20,14,15,18) -179.0632 -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 0.100287D+01 0.254904D+01 0.850270D+01 x 0.806005D+00 0.204866D+01 0.683360D+01 y -0.569559D+00 -0.144767D+01 -0.482892D+01 z -0.178071D+00 -0.452612D+00 -0.150975D+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 0.141760D+03 0.210067D+02 0.233731D+02 aniso 0.844848D+02 0.125194D+02 0.139297D+02 xx 0.150734D+03 0.223364D+02 0.248526D+02 yx -0.458019D+01 -0.678715D+00 -0.755172D+00 yy 0.931581D+02 0.138046D+02 0.153597D+02 zx 0.185320D+02 0.274616D+01 0.305551D+01 zy -0.287681D+01 -0.426300D+00 -0.474322D+00 zz 0.181388D+03 0.268790D+02 0.299069D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.44822684 -0.50198151 -0.35208356 6 2.59247258 1.36520580 -0.68805020 6 4.58515145 1.54050183 1.32066427 6 6.57019807 3.24575869 0.95500644 6 8.44032626 3.46865245 2.76154101 6 8.39245318 2.02643591 4.95872365 6 6.42634986 0.32643583 5.31976371 6 4.53034878 0.07720039 3.51666723 1 3.01491518 -1.25684853 3.83774996 1 6.37529460 -0.81044825 7.02084978 1 9.87532811 2.22606405 6.35030004 8 10.28927498 5.30782740 2.36806150 6 12.78650221 4.61088744 2.29296732 6 14.41646027 6.90154756 1.80770975 6 17.23224737 6.30012377 1.73847397 1 18.31682280 8.01567086 1.37179013 1 17.86889671 5.50124109 3.52867740 1 17.66429022 4.93090007 0.26019913 1 13.77869921 7.74323043 0.02974463 1 13.97205757 8.29822385 3.26641676 8 13.50700619 2.48050045 2.56912379 1 6.61760012 4.38558323 -0.74148865 8 2.69835213 2.69870910 -2.55480871 1 -0.79492376 -0.37907966 -1.98441667 1 1.16882744 -2.42995337 -0.17963637 1 -0.62749436 -0.08774812 1.36204284 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.100287D+01 0.254904D+01 0.850270D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.100287D+01 0.254904D+01 0.850270D+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 0.141760D+03 0.210067D+02 0.233731D+02 aniso 0.844848D+02 0.125194D+02 0.139297D+02 xx 0.171937D+03 0.254784D+02 0.283486D+02 yx 0.324100D+02 0.480267D+01 0.534369D+01 yy 0.121902D+03 0.180640D+02 0.200989D+02 zx 0.200434D+02 0.297012D+01 0.330471D+01 zy -0.148779D+02 -0.220467D+01 -0.245303D+01 zz 0.131441D+03 0.194776D+02 0.216718D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-311+G(2d,p)\C11H12O3\ESSELMAN\15-Ma y-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311 +G(2d,p) Freq\\C11H12O3 nucleophilic acyl substitution product C1\\0,1 \C,0.0603092113,0.3906299212,0.0728496809\C,0.0467045124,0.2139895751, 1.5775162179\C,1.3411157345,-0.0483188531,2.2889401006\C,1.3100644974, -0.1864717039,3.6800236405\C,2.4794475957,-0.4314439833,4.3726287974\C 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EDUCATION WITHOUT COMMON SENSE IS A LOAD OF BOOKS ON THE BACK OF AN ASS. Job cpu time: 0 days 2 hours 19 minutes 46.6 seconds. Elapsed time: 0 days 0 hours 8 minutes 47.1 seconds. File lengths (MBytes): RWF= 442 Int= 0 D2E= 0 Chk= 20 Scr= 1 Normal termination of Gaussian 16 at Fri May 15 09:13:05 2026.