Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/262020/Gau-377873.inp" -scrdir="/scratch/webmo-1704971/262020/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 377875. 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 17-May-2025 ****************************************** %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; -------------------------------------------------- C11H14O4 S vanillin acetone aldol addition product -------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 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 7 B7 6 A6 5 D5 0 H 8 B8 7 A7 6 D6 0 H 7 B9 8 A8 3 D7 0 C 6 B10 7 A9 8 D8 0 C 11 B11 6 A10 7 D9 0 C 12 B12 11 A11 6 D10 0 C 13 B13 12 A12 11 D11 0 H 14 B14 13 A13 12 D12 0 H 14 B15 13 A14 12 D13 0 H 14 B16 13 A15 12 D14 0 O 13 B17 12 A16 11 D15 0 H 12 B18 11 A17 6 D16 0 H 12 B19 11 A18 6 D17 0 O 11 B20 12 A19 13 D18 0 H 21 B21 11 A20 12 D19 0 H 11 B22 12 A21 13 D20 0 H 5 B23 6 A22 7 D21 0 O 4 B24 5 A23 6 D22 0 H 25 B25 4 A24 5 D23 0 H 1 B26 2 A25 3 D24 0 H 1 B27 2 A26 3 D25 0 H 1 B28 2 A27 3 D26 0 Variables: B1 1.42087 B2 1.37362 B3 1.40454 B4 1.38372 B5 1.39648 B6 1.38964 B7 1.39611 B8 1.08143 B9 1.08428 B10 1.51277 B11 1.53911 B12 1.51831 B13 1.51104 B14 1.08837 B15 1.09298 B16 1.09448 B17 1.21604 B18 1.09728 B19 1.09491 B20 1.42191 B21 0.96881 B22 1.09797 B23 1.08205 B24 1.36364 B25 0.96733 B26 1.08782 B27 1.09373 B28 1.09383 A1 118.19393 A2 114.24008 A3 120.12226 A4 120.4261 A5 119.16218 A6 120.86807 A7 119.62952 A8 119.03683 A9 120.40679 A10 111.09271 A11 114.24097 A12 116.84738 A13 110.16873 A14 110.83451 A15 109.30068 A16 121.94086 A17 109.24193 A18 110.58212 A19 110.67678 A20 105.94827 A21 107.99583 A22 120.55485 A23 119.71677 A24 107.88929 A25 106.09411 A26 111.08555 A27 111.09285 D1 178.52114 D2 -179.86144 D3 0.09412 D4 0.35022 D5 -0.56203 D6 179.59235 D7 -178.97153 D8 177.49126 D9 152.35439 D10 177.58982 D11 -166.37004 D12 -169.38143 D13 -47.0408 D14 70.54833 D15 13.7372 D16 -61.97098 D17 54.16356 D18 -60.91058 D19 58.20613 D20 59.09655 D21 -178.1316 D22 -179.73586 D23 178.82355 D24 -179.60007 D25 -60.69734 D26 61.53963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4209 estimate D2E/DX2 ! ! R2 R(1,27) 1.0878 estimate D2E/DX2 ! ! R3 R(1,28) 1.0937 estimate D2E/DX2 ! ! R4 R(1,29) 1.0938 estimate D2E/DX2 ! ! R5 R(2,3) 1.3736 estimate D2E/DX2 ! ! R6 R(3,4) 1.4045 estimate D2E/DX2 ! ! R7 R(3,8) 1.3864 estimate D2E/DX2 ! ! R8 R(4,5) 1.3837 estimate D2E/DX2 ! ! R9 R(4,25) 1.3636 estimate D2E/DX2 ! ! R10 R(5,6) 1.3965 estimate D2E/DX2 ! ! R11 R(5,24) 1.082 estimate D2E/DX2 ! ! R12 R(6,7) 1.3896 estimate D2E/DX2 ! ! R13 R(6,11) 1.5128 estimate D2E/DX2 ! ! R14 R(7,8) 1.3961 estimate D2E/DX2 ! ! R15 R(7,10) 1.0843 estimate D2E/DX2 ! ! R16 R(8,9) 1.0814 estimate D2E/DX2 ! ! R17 R(11,12) 1.5391 estimate D2E/DX2 ! ! R18 R(11,21) 1.4219 estimate D2E/DX2 ! ! R19 R(11,23) 1.098 estimate D2E/DX2 ! ! R20 R(12,13) 1.5183 estimate D2E/DX2 ! ! R21 R(12,19) 1.0973 estimate D2E/DX2 ! ! R22 R(12,20) 1.0949 estimate D2E/DX2 ! ! R23 R(13,14) 1.511 estimate D2E/DX2 ! ! R24 R(13,18) 1.216 estimate D2E/DX2 ! ! R25 R(14,15) 1.0884 estimate D2E/DX2 ! ! R26 R(14,16) 1.093 estimate D2E/DX2 ! ! R27 R(14,17) 1.0945 estimate D2E/DX2 ! ! R28 R(21,22) 0.9688 estimate D2E/DX2 ! ! R29 R(25,26) 0.9673 estimate D2E/DX2 ! ! A1 A(2,1,27) 106.0941 estimate D2E/DX2 ! ! A2 A(2,1,28) 111.0855 estimate D2E/DX2 ! ! A3 A(2,1,29) 111.0928 estimate D2E/DX2 ! ! A4 A(27,1,28) 109.4848 estimate D2E/DX2 ! ! A5 A(27,1,29) 109.4462 estimate D2E/DX2 ! ! A6 A(28,1,29) 109.5657 estimate D2E/DX2 ! ! A7 A(1,2,3) 118.1939 estimate D2E/DX2 ! ! A8 A(2,3,4) 114.2401 estimate D2E/DX2 ! ! A9 A(2,3,8) 126.0287 estimate D2E/DX2 ! ! A10 A(4,3,8) 119.7294 estimate D2E/DX2 ! ! A11 A(3,4,5) 120.1223 estimate D2E/DX2 ! ! A12 A(3,4,25) 120.1608 estimate D2E/DX2 ! ! A13 A(5,4,25) 119.7168 estimate D2E/DX2 ! ! A14 A(4,5,6) 120.4261 estimate D2E/DX2 ! ! A15 A(4,5,24) 119.002 estimate D2E/DX2 ! ! A16 A(6,5,24) 120.5549 estimate D2E/DX2 ! ! A17 A(5,6,7) 119.1622 estimate D2E/DX2 ! ! A18 A(5,6,11) 120.4021 estimate D2E/DX2 ! ! A19 A(7,6,11) 120.4068 estimate D2E/DX2 ! ! A20 A(6,7,8) 120.8681 estimate D2E/DX2 ! ! A21 A(6,7,10) 120.0914 estimate D2E/DX2 ! ! A22 A(8,7,10) 119.0368 estimate D2E/DX2 ! ! A23 A(3,8,7) 119.6896 estimate D2E/DX2 ! ! A24 A(3,8,9) 120.6768 estimate D2E/DX2 ! ! A25 A(7,8,9) 119.6295 estimate D2E/DX2 ! ! A26 A(6,11,12) 111.0927 estimate D2E/DX2 ! ! A27 A(6,11,21) 109.2089 estimate D2E/DX2 ! ! A28 A(6,11,23) 108.1879 estimate D2E/DX2 ! ! A29 A(12,11,21) 110.6768 estimate D2E/DX2 ! ! A30 A(12,11,23) 107.9958 estimate D2E/DX2 ! ! A31 A(21,11,23) 109.6283 estimate D2E/DX2 ! ! A32 A(11,12,13) 114.241 estimate D2E/DX2 ! ! A33 A(11,12,19) 109.2419 estimate D2E/DX2 ! ! A34 A(11,12,20) 110.5821 estimate D2E/DX2 ! ! A35 A(13,12,19) 107.5079 estimate D2E/DX2 ! ! A36 A(13,12,20) 109.0197 estimate D2E/DX2 ! ! A37 A(19,12,20) 105.871 estimate D2E/DX2 ! ! A38 A(12,13,14) 116.8474 estimate D2E/DX2 ! ! A39 A(12,13,18) 121.9409 estimate D2E/DX2 ! ! A40 A(14,13,18) 121.2117 estimate D2E/DX2 ! ! A41 A(13,14,15) 110.1687 estimate D2E/DX2 ! ! A42 A(13,14,16) 110.8345 estimate D2E/DX2 ! ! A43 A(13,14,17) 109.3007 estimate D2E/DX2 ! ! A44 A(15,14,16) 110.2846 estimate D2E/DX2 ! ! A45 A(15,14,17) 109.2653 estimate D2E/DX2 ! ! A46 A(16,14,17) 106.9154 estimate D2E/DX2 ! ! A47 A(11,21,22) 105.9483 estimate D2E/DX2 ! ! A48 A(4,25,26) 107.8893 estimate D2E/DX2 ! ! D1 D(27,1,2,3) -179.6001 estimate D2E/DX2 ! ! D2 D(28,1,2,3) -60.6973 estimate D2E/DX2 ! ! D3 D(29,1,2,3) 61.5396 estimate D2E/DX2 ! ! D4 D(1,2,3,4) 178.5211 estimate D2E/DX2 ! ! D5 D(1,2,3,8) -0.9713 estimate D2E/DX2 ! ! D6 D(2,3,4,5) -179.8614 estimate D2E/DX2 ! ! D7 D(2,3,4,25) -0.0322 estimate D2E/DX2 ! ! D8 D(8,3,4,5) -0.3341 estimate D2E/DX2 ! ! D9 D(8,3,4,25) 179.4951 estimate D2E/DX2 ! ! D10 D(2,3,8,7) 179.593 estimate D2E/DX2 ! ! D11 D(2,3,8,9) 0.3335 estimate D2E/DX2 ! ! D12 D(4,3,8,7) 0.1259 estimate D2E/DX2 ! ! D13 D(4,3,8,9) -179.1335 estimate D2E/DX2 ! ! D14 D(3,4,5,6) 0.0941 estimate D2E/DX2 ! ! D15 D(3,4,5,24) 178.5993 estimate D2E/DX2 ! ! D16 D(25,4,5,6) -179.7359 estimate D2E/DX2 ! ! D17 D(25,4,5,24) -1.2307 estimate D2E/DX2 ! ! D18 D(3,4,25,26) -1.0064 estimate D2E/DX2 ! ! D19 D(5,4,25,26) 178.8236 estimate D2E/DX2 ! ! D20 D(4,5,6,7) 0.3502 estimate D2E/DX2 ! ! D21 D(4,5,6,11) -177.7032 estimate D2E/DX2 ! ! D22 D(24,5,6,7) -178.1316 estimate D2E/DX2 ! ! D23 D(24,5,6,11) 3.815 estimate D2E/DX2 ! ! D24 D(5,6,7,8) -0.562 estimate D2E/DX2 ! ! D25 D(5,6,7,10) 178.7272 estimate D2E/DX2 ! ! D26 D(11,6,7,8) 177.4913 estimate D2E/DX2 ! ! D27 D(11,6,7,10) -3.2195 estimate D2E/DX2 ! ! D28 D(5,6,11,12) -29.6166 estimate D2E/DX2 ! ! D29 D(5,6,11,21) -151.971 estimate D2E/DX2 ! ! D30 D(5,6,11,23) 88.7608 estimate D2E/DX2 ! ! D31 D(7,6,11,12) 152.3544 estimate D2E/DX2 ! ! D32 D(7,6,11,21) 30.0 estimate D2E/DX2 ! ! D33 D(7,6,11,23) -89.2682 estimate D2E/DX2 ! ! D34 D(6,7,8,3) 0.3251 estimate D2E/DX2 ! ! D35 D(6,7,8,9) 179.5923 estimate D2E/DX2 ! ! D36 D(10,7,8,3) -178.9715 estimate D2E/DX2 ! ! D37 D(10,7,8,9) 0.2957 estimate D2E/DX2 ! ! D38 D(6,11,12,13) 177.5898 estimate D2E/DX2 ! ! D39 D(6,11,12,19) -61.971 estimate D2E/DX2 ! ! D40 D(6,11,12,20) 54.1636 estimate D2E/DX2 ! ! D41 D(21,11,12,13) -60.9106 estimate D2E/DX2 ! ! D42 D(21,11,12,19) 59.5286 estimate D2E/DX2 ! ! D43 D(21,11,12,20) 175.6632 estimate D2E/DX2 ! ! D44 D(23,11,12,13) 59.0965 estimate D2E/DX2 ! ! D45 D(23,11,12,19) 179.5357 estimate D2E/DX2 ! ! D46 D(23,11,12,20) -64.3297 estimate D2E/DX2 ! ! D47 D(6,11,21,22) -179.1902 estimate D2E/DX2 ! ! D48 D(12,11,21,22) 58.2061 estimate D2E/DX2 ! ! D49 D(23,11,21,22) -60.8187 estimate D2E/DX2 ! ! D50 D(11,12,13,14) -166.37 estimate D2E/DX2 ! ! D51 D(11,12,13,18) 13.7372 estimate D2E/DX2 ! ! D52 D(19,12,13,14) 72.2291 estimate D2E/DX2 ! ! D53 D(19,12,13,18) -107.6637 estimate D2E/DX2 ! ! D54 D(20,12,13,14) -42.1049 estimate D2E/DX2 ! ! D55 D(20,12,13,18) 138.0024 estimate D2E/DX2 ! ! D56 D(12,13,14,15) -169.3814 estimate D2E/DX2 ! ! D57 D(12,13,14,16) -47.0408 estimate D2E/DX2 ! ! D58 D(12,13,14,17) 70.5483 estimate D2E/DX2 ! ! D59 D(18,13,14,15) 10.5122 estimate D2E/DX2 ! ! D60 D(18,13,14,16) 132.8528 estimate D2E/DX2 ! ! D61 D(18,13,14,17) -109.5581 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= 148 maximum allowed number of steps= 174. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.420866 3 6 0 1.210644 0.000000 2.069843 4 6 0 1.113999 0.033053 3.470666 5 6 0 2.260179 0.039606 4.245847 6 6 0 3.520514 0.015480 3.644917 7 6 0 3.609224 -0.007780 2.258304 8 6 0 2.459046 -0.019007 1.467054 9 1 0 2.551390 -0.030432 0.389629 10 1 0 4.580112 -0.005840 1.775559 11 6 0 4.772323 -0.029633 4.493099 12 6 0 4.549020 0.666348 5.847574 13 6 0 5.745322 0.612246 6.780957 14 6 0 5.501913 0.986045 8.224654 15 1 0 6.449371 1.092773 8.749522 16 1 0 4.923722 1.910925 8.294574 17 1 0 4.908626 0.202421 8.706148 18 8 0 6.850486 0.286438 6.392101 19 1 0 4.311762 1.723837 5.675990 20 1 0 3.678137 0.243214 6.358807 21 8 0 5.840691 0.584111 3.783359 22 1 0 6.616233 0.517891 4.360204 23 1 0 5.016036 -1.082200 4.688672 24 1 0 2.165018 0.088356 5.322599 25 8 0 -0.109282 0.062331 4.072528 26 1 0 -0.782183 0.071306 3.377657 27 1 0 -1.045161 0.007295 -0.301561 28 1 0 0.499455 0.889922 -0.393482 29 1 0 0.486339 -0.897204 -0.393647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.420866 0.000000 3 C 2.397897 1.373619 0.000000 4 C 3.645217 2.333188 1.404542 0.000000 5 C 4.810114 3.618079 2.416213 1.383719 0.000000 6 C 5.067512 4.164212 2.795818 2.412880 1.396476 7 C 4.257522 3.705113 2.405985 2.774462 2.402602 8 C 2.863480 2.459554 1.386443 2.413779 2.786517 9 H 2.581149 2.752084 2.149801 3.400429 3.867833 10 H 4.912236 4.593829 3.382299 3.858606 3.389171 11 C 6.554684 5.675787 4.307970 3.799031 2.525232 12 C 7.438530 6.382268 5.085275 4.224941 2.863063 13 C 8.908701 7.881253 6.567553 5.722119 4.347519 14 C 9.944258 8.805388 7.567627 6.539296 5.218764 15 H 10.924407 9.823326 8.559002 7.579942 6.240319 16 H 9.833343 8.668479 7.495722 6.427323 5.195044 17 H 9.996629 8.786974 7.599776 6.468242 5.189900 18 O 9.373909 8.469025 7.111384 6.442536 5.073288 19 H 7.333469 6.298332 5.058937 4.236495 3.015118 20 H 7.349984 6.162069 4.954078 3.867858 2.552775 21 O 6.983456 6.327419 4.971383 4.768968 3.651089 22 H 7.940662 7.258268 5.893585 5.594723 4.383724 23 H 6.950930 6.083612 4.744516 4.237125 3.008205 24 H 5.746753 4.463029 3.391027 2.130107 1.082048 25 O 4.074470 2.654644 2.399341 1.363638 2.375900 26 H 3.467775 2.108537 2.384707 1.898847 3.163973 27 H 1.087821 2.014738 3.272960 4.346531 5.621854 28 H 1.093730 2.081653 2.713986 4.005438 5.034537 29 H 1.093827 2.081816 2.719995 4.023959 5.054605 6 7 8 9 10 6 C 0.000000 7 C 1.389642 0.000000 8 C 2.423013 1.396106 0.000000 9 H 3.396793 2.147433 1.081435 0.000000 10 H 2.148884 1.084283 2.143424 2.457054 0.000000 11 C 1.512770 2.519442 3.808978 4.665941 2.724434 12 C 2.516575 3.771011 4.901700 5.853647 4.127240 13 C 3.891099 5.040014 6.279782 7.173793 5.176269 14 C 5.083496 6.337767 7.478926 8.433648 6.589718 15 H 5.982955 7.170325 8.378132 9.292128 7.303235 16 H 5.213541 6.468840 7.510945 8.478501 6.803647 17 H 5.251463 6.580830 7.645519 8.647269 6.941496 18 O 4.325408 5.261238 6.605614 7.390013 5.152911 19 H 2.769443 3.895207 4.917846 5.841402 4.275179 20 H 2.727986 4.108755 5.048187 6.080750 4.677793 21 O 2.392849 2.766871 4.143011 4.765980 2.443024 22 H 3.216757 3.706267 5.093209 5.708683 3.331737 23 H 2.128595 3.006691 4.248223 5.065814 3.136050 24 H 2.158078 3.388935 3.868231 4.949504 4.292208 25 O 3.655197 4.138068 3.659429 4.544395 5.222176 26 H 4.311351 4.532512 3.763527 4.477876 5.597042 27 H 6.034911 5.311914 3.925323 3.662560 5.996523 28 H 5.118604 4.184316 2.850920 2.381334 4.707322 29 H 5.133148 4.192413 2.850440 2.372605 4.717940 11 12 13 14 15 11 C 0.000000 12 C 1.539109 0.000000 13 C 2.567690 1.518312 0.000000 14 C 3.935531 2.580837 1.511038 0.000000 15 H 4.710564 3.494921 2.145189 1.088372 0.000000 16 H 4.270819 2.770772 2.156995 1.092976 1.789960 17 H 4.221636 2.918217 2.138779 1.094483 1.780029 18 O 2.832820 2.395326 1.216037 2.380409 2.523589 19 H 2.164718 1.097276 2.124072 2.908004 3.796606 20 H 2.180035 1.094915 2.141880 2.712811 3.757261 21 O 1.421908 2.436424 2.999246 4.472295 5.029115 22 H 1.928068 2.551016 2.574381 4.049056 4.429949 23 H 1.097972 2.149088 2.789384 4.125153 4.824464 24 H 2.738618 2.508613 3.901262 4.512498 5.577484 25 O 4.900551 5.021494 6.474132 7.041230 8.121085 26 H 5.666299 5.905615 7.381287 7.988742 9.066185 27 H 7.538783 8.339129 9.830498 10.794373 11.801202 28 H 6.556040 7.443100 8.892064 9.965244 10.910415 29 H 6.557639 7.609396 9.022765 10.147794 11.095733 16 17 18 19 20 16 H 0.000000 17 H 1.757443 0.000000 18 O 3.157654 3.022034 0.000000 19 H 2.695641 3.442791 3.004006 0.000000 20 H 2.842523 2.650619 3.172818 1.749276 0.000000 21 O 4.790858 5.024767 2.813153 2.686754 3.380204 22 H 4.503821 4.680029 2.058410 2.914821 3.564024 23 H 4.687200 4.219230 2.853077 3.056901 2.517151 24 H 4.445766 4.357614 4.810060 2.721799 1.840444 25 O 6.824522 6.831506 7.339551 4.987717 4.427678 26 H 7.753555 7.797135 8.209190 5.827647 5.367612 27 H 10.636959 10.799282 10.354916 8.208182 8.168580 28 H 9.803004 10.134925 9.313642 7.215787 7.491038 29 H 10.151903 10.177036 9.378153 7.638338 7.555379 21 22 23 24 25 21 O 0.000000 22 H 0.968814 0.000000 23 H 2.067907 2.286660 0.000000 24 H 4.015670 4.574278 3.146486 0.000000 25 O 5.979803 6.747061 5.287577 2.595341 0.000000 26 H 6.655075 7.476723 6.055468 3.531159 0.967327 27 H 8.027094 8.982745 7.926383 6.476342 4.473427 28 H 6.787364 7.755701 7.079341 6.007511 4.582653 29 H 6.950594 7.885251 6.810459 6.038606 4.606754 26 27 28 29 26 H 0.000000 27 H 3.689160 0.000000 28 H 4.066230 1.781381 0.000000 29 H 4.095106 1.781036 1.787174 0.000000 Stoichiometry C11H14O4 Framework group C1[X(C11H14O4)] Deg. of freedom 81 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 4.982073 -0.606551 0.217610 2 8 0 3.999198 0.410038 0.078453 3 6 0 2.681839 0.031251 -0.010515 4 6 0 1.779405 1.102648 -0.112795 5 6 0 0.420442 0.859415 -0.206249 6 6 0 -0.065940 -0.449595 -0.197849 7 6 0 0.831541 -1.504752 -0.087051 8 6 0 2.204877 -1.270493 0.003410 9 1 0 2.884888 -2.106306 0.095627 10 1 0 0.468867 -2.526175 -0.058217 11 6 0 -1.546873 -0.717038 -0.352077 12 6 0 -2.381560 0.446354 0.212436 13 6 0 -3.880865 0.278024 0.042085 14 6 0 -4.736036 1.501296 0.277719 15 1 0 -5.787633 1.222948 0.312621 16 1 0 -4.446617 2.005533 1.203234 17 1 0 -4.578308 2.215288 -0.536670 18 8 0 -4.377532 -0.788004 -0.267194 19 1 0 -2.180680 0.547762 1.286391 20 1 0 -2.075275 1.395038 -0.240363 21 8 0 -1.873366 -1.934655 0.305671 22 1 0 -2.823205 -2.065730 0.167013 23 1 0 -1.769387 -0.805504 -1.423619 24 1 0 -0.260190 1.698789 -0.261202 25 8 0 2.238133 2.386805 -0.116937 26 1 0 3.200752 2.358764 -0.025830 27 1 0 5.939796 -0.094037 0.276338 28 1 0 4.821926 -1.186303 1.131113 29 1 0 4.980176 -1.276896 -0.646735 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5238359 0.2591266 0.2244606 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 519 symmetry adapted cartesian basis functions of A symmetry. There are 489 symmetry adapted basis functions of A symmetry. 489 basis functions, 742 primitive gaussians, 519 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 978.3018808895 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 489 RedAO= T EigKep= 2.13D-06 NBF= 489 NBsUse= 487 1.00D-06 EigRej= 8.55D-07 NBFU= 487 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) = -728.712400667 A.U. after 14 cycles NFock= 14 Conv=0.93D-08 -V/T= 2.0039 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.17046 -19.15353 -19.13215 -19.11460 -10.27936 Alpha occ. eigenvalues -- -10.23603 -10.23444 -10.23363 -10.23222 -10.18831 Alpha occ. eigenvalues -- -10.18638 -10.17760 -10.17627 -10.17098 -10.16498 Alpha occ. eigenvalues -- -1.08859 -1.06692 -1.05743 -1.02036 -0.86055 Alpha occ. eigenvalues -- -0.80285 -0.77250 -0.75138 -0.74132 -0.71222 Alpha occ. eigenvalues -- -0.64868 -0.61876 -0.60385 -0.55411 -0.55073 Alpha occ. eigenvalues -- -0.52679 -0.51868 -0.50032 -0.48717 -0.48517 Alpha occ. eigenvalues -- -0.47058 -0.46327 -0.45479 -0.45009 -0.43298 Alpha occ. eigenvalues -- -0.42364 -0.41800 -0.41226 -0.40371 -0.39501 Alpha occ. eigenvalues -- -0.38307 -0.37016 -0.36680 -0.35417 -0.34997 Alpha occ. eigenvalues -- -0.33335 -0.32735 -0.27835 -0.27098 -0.24566 Alpha occ. eigenvalues -- -0.21534 Alpha virt. eigenvalues -- -0.04027 -0.01287 -0.00480 -0.00106 0.00254 Alpha virt. eigenvalues -- 0.00532 0.02376 0.03041 0.03146 0.03641 Alpha virt. eigenvalues -- 0.04207 0.04499 0.05327 0.05680 0.06070 Alpha virt. eigenvalues -- 0.06531 0.06668 0.07351 0.08559 0.09016 Alpha virt. eigenvalues -- 0.09637 0.09991 0.10466 0.11269 0.11877 Alpha virt. eigenvalues -- 0.12421 0.12611 0.12888 0.13387 0.13677 Alpha virt. eigenvalues -- 0.13930 0.14532 0.15378 0.15824 0.16102 Alpha virt. eigenvalues -- 0.16322 0.16989 0.17259 0.17670 0.18616 Alpha virt. eigenvalues -- 0.18825 0.19209 0.19476 0.19660 0.20146 Alpha virt. eigenvalues -- 0.20661 0.20848 0.21464 0.21840 0.22264 Alpha virt. eigenvalues -- 0.22660 0.23032 0.23191 0.23613 0.24012 Alpha virt. eigenvalues -- 0.24290 0.24742 0.25274 0.25741 0.25968 Alpha virt. eigenvalues -- 0.26224 0.26679 0.27454 0.28017 0.28448 Alpha virt. eigenvalues -- 0.28913 0.29517 0.30387 0.30561 0.31328 Alpha virt. eigenvalues -- 0.31546 0.32142 0.32430 0.32994 0.33142 Alpha virt. eigenvalues -- 0.33636 0.34865 0.35697 0.36516 0.36974 Alpha virt. eigenvalues -- 0.38346 0.39258 0.40416 0.40906 0.41586 Alpha virt. eigenvalues -- 0.41899 0.42391 0.42700 0.42816 0.43895 Alpha virt. eigenvalues -- 0.44007 0.44890 0.47784 0.48611 0.50031 Alpha virt. eigenvalues -- 0.50828 0.51526 0.51826 0.52474 0.52992 Alpha virt. eigenvalues -- 0.53674 0.54569 0.54872 0.55477 0.56403 Alpha virt. eigenvalues -- 0.56857 0.58054 0.58805 0.59028 0.59530 Alpha virt. eigenvalues -- 0.59778 0.60011 0.60912 0.61548 0.62785 Alpha virt. eigenvalues -- 0.63444 0.63915 0.64210 0.65378 0.66362 Alpha virt. eigenvalues -- 0.66837 0.67487 0.68258 0.68430 0.69022 Alpha virt. eigenvalues -- 0.69899 0.70044 0.71078 0.71474 0.72362 Alpha virt. eigenvalues -- 0.72766 0.73588 0.74102 0.75229 0.75785 Alpha virt. eigenvalues -- 0.76848 0.77999 0.78721 0.79632 0.80524 Alpha virt. eigenvalues -- 0.82666 0.83744 0.84308 0.85187 0.85506 Alpha virt. eigenvalues -- 0.85768 0.86835 0.88339 0.89193 0.89513 Alpha virt. eigenvalues -- 0.92364 0.93278 0.94654 0.95684 0.97121 Alpha virt. eigenvalues -- 0.98334 0.98752 0.99081 1.00542 1.02299 Alpha virt. eigenvalues -- 1.03145 1.04090 1.05412 1.06069 1.07475 Alpha virt. eigenvalues -- 1.07992 1.09081 1.09685 1.09942 1.10825 Alpha virt. eigenvalues -- 1.11144 1.12729 1.13059 1.13780 1.15228 Alpha virt. eigenvalues -- 1.15876 1.17531 1.18229 1.18632 1.20566 Alpha virt. eigenvalues -- 1.20967 1.21538 1.22219 1.23013 1.23645 Alpha virt. eigenvalues -- 1.24577 1.25619 1.28090 1.28403 1.30241 Alpha virt. eigenvalues -- 1.31747 1.32841 1.34134 1.34698 1.35415 Alpha virt. eigenvalues -- 1.36301 1.36586 1.38064 1.38921 1.40383 Alpha virt. eigenvalues -- 1.42183 1.43064 1.43543 1.44443 1.44637 Alpha virt. eigenvalues -- 1.46850 1.49736 1.52049 1.52978 1.55636 Alpha virt. eigenvalues -- 1.56788 1.57379 1.58626 1.60781 1.61821 Alpha virt. eigenvalues -- 1.63017 1.64510 1.67785 1.68918 1.69250 Alpha virt. eigenvalues -- 1.70201 1.71110 1.73579 1.75131 1.76475 Alpha virt. eigenvalues -- 1.78633 1.80223 1.81082 1.81934 1.82971 Alpha virt. eigenvalues -- 1.85658 1.86436 1.87952 1.89099 1.90682 Alpha virt. eigenvalues -- 1.91653 1.92353 1.94290 1.96499 1.98812 Alpha virt. eigenvalues -- 2.01202 2.03203 2.06320 2.06864 2.08767 Alpha virt. eigenvalues -- 2.10844 2.11912 2.14312 2.15937 2.17652 Alpha virt. eigenvalues -- 2.19339 2.22058 2.22541 2.23931 2.24944 Alpha virt. eigenvalues -- 2.25434 2.29098 2.31177 2.31477 2.33104 Alpha virt. eigenvalues -- 2.33516 2.35166 2.36058 2.36587 2.37469 Alpha virt. eigenvalues -- 2.38458 2.41540 2.43190 2.44504 2.46565 Alpha virt. eigenvalues -- 2.48795 2.52232 2.53045 2.56921 2.59114 Alpha virt. eigenvalues -- 2.61263 2.62924 2.63471 2.64673 2.66673 Alpha virt. eigenvalues -- 2.67421 2.67867 2.70154 2.71569 2.74077 Alpha virt. eigenvalues -- 2.77336 2.78194 2.79382 2.80550 2.80831 Alpha virt. eigenvalues -- 2.85912 2.86463 2.90813 2.91630 2.92594 Alpha virt. eigenvalues -- 2.92882 2.95258 2.96726 2.97784 2.99334 Alpha virt. eigenvalues -- 3.03113 3.05201 3.06414 3.07941 3.12408 Alpha virt. eigenvalues -- 3.12486 3.13802 3.15129 3.17056 3.17976 Alpha virt. eigenvalues -- 3.20669 3.22523 3.23482 3.26688 3.27861 Alpha virt. eigenvalues -- 3.29764 3.31067 3.32164 3.33085 3.33744 Alpha virt. eigenvalues -- 3.35851 3.37850 3.38940 3.39686 3.40814 Alpha virt. eigenvalues -- 3.42470 3.43983 3.45091 3.46427 3.47153 Alpha virt. eigenvalues -- 3.47822 3.49181 3.50466 3.53829 3.54258 Alpha virt. eigenvalues -- 3.56909 3.57722 3.58654 3.59481 3.61027 Alpha virt. eigenvalues -- 3.61933 3.62797 3.62879 3.63768 3.65556 Alpha virt. eigenvalues -- 3.66658 3.69391 3.70073 3.72183 3.73080 Alpha virt. eigenvalues -- 3.74058 3.75544 3.76639 3.79030 3.82292 Alpha virt. eigenvalues -- 3.83905 3.86290 3.87079 3.90935 3.93184 Alpha virt. eigenvalues -- 3.95853 3.97378 4.00042 4.02605 4.04967 Alpha virt. eigenvalues -- 4.09314 4.11507 4.14797 4.16110 4.18313 Alpha virt. eigenvalues -- 4.18543 4.19434 4.23415 4.24545 4.25769 Alpha virt. eigenvalues -- 4.26890 4.40691 4.48818 4.50668 4.57619 Alpha virt. eigenvalues -- 4.69569 4.79905 4.88983 5.00161 5.05698 Alpha virt. eigenvalues -- 5.08539 5.14574 5.28951 5.33975 5.45990 Alpha virt. eigenvalues -- 5.51458 5.61571 5.84129 5.87862 5.97875 Alpha virt. eigenvalues -- 6.02213 6.82556 6.84769 6.86363 6.92111 Alpha virt. eigenvalues -- 6.93945 6.99501 7.03057 7.03934 7.04204 Alpha virt. eigenvalues -- 7.06462 7.08602 7.10290 7.19718 7.22438 Alpha virt. eigenvalues -- 7.26160 7.30497 7.36558 7.39648 7.45939 Alpha virt. eigenvalues -- 7.52588 23.69856 23.90833 23.93044 23.98336 Alpha virt. eigenvalues -- 24.00091 24.04217 24.08664 24.10441 24.16066 Alpha virt. eigenvalues -- 24.20252 24.25352 49.98571 49.99584 50.03213 Alpha virt. eigenvalues -- 50.06533 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.833731 0.207638 -0.056368 0.108721 0.000004 -0.024156 2 O 0.207638 8.609998 0.238447 -0.444353 -0.055262 -0.029693 3 C -0.056368 0.238447 8.197280 -0.457707 -0.974199 -1.481621 4 C 0.108721 -0.444353 -0.457707 8.710509 0.516621 0.060930 5 C 0.000004 -0.055262 -0.974199 0.516621 10.254785 -1.268982 6 C -0.024156 -0.029693 -1.481621 0.060930 -1.268982 8.876038 7 C -0.028556 0.054647 -0.734684 -0.182993 -2.092295 1.639077 8 C -0.143153 0.113015 1.115656 -1.831052 -0.892610 -1.244520 9 H -0.004479 -0.011739 -0.145197 -0.065206 -0.011597 0.040047 10 H 0.000612 -0.000422 0.007676 -0.012735 0.047170 -0.021768 11 C -0.002790 -0.003044 0.094491 -0.581683 1.486308 -1.266585 12 C -0.002906 -0.000460 -0.164020 0.041929 -0.316448 0.255842 13 C -0.000239 0.000104 0.002518 -0.053510 -0.157247 -0.058531 14 C -0.000036 -0.000010 -0.010411 -0.023199 -0.137841 -0.011623 15 H 0.000000 0.000000 -0.000010 -0.000083 -0.000574 0.001176 16 H 0.000000 0.000000 0.000205 0.001113 0.006896 -0.004343 17 H -0.000000 0.000000 -0.000059 -0.000003 -0.003602 0.002020 18 O -0.000006 -0.000000 -0.000876 0.000223 -0.012822 -0.013383 19 H -0.000016 0.000004 -0.002887 -0.001622 -0.023520 0.012716 20 H -0.000010 0.000008 -0.004940 0.001003 -0.011742 0.002230 21 O 0.000011 -0.000014 0.012853 -0.020253 0.039392 -0.159394 22 H -0.000005 0.000002 -0.001514 0.003535 0.012996 0.030112 23 H -0.000037 -0.000010 -0.012192 -0.031748 -0.177761 -0.011208 24 H 0.000101 -0.001074 0.031629 -0.002422 0.359886 -0.076625 25 O 0.000038 -0.014328 -0.020242 0.350179 -0.185340 -0.064644 26 H 0.001547 0.036889 -0.132517 0.068470 0.063575 0.011198 27 H 0.401395 -0.048637 0.009882 0.015184 0.002134 -0.000010 28 H 0.423411 -0.041665 -0.018697 0.005726 -0.003303 -0.001363 29 H 0.419483 -0.041768 -0.028671 -0.002832 0.000543 0.003517 7 8 9 10 11 12 1 C -0.028556 -0.143153 -0.004479 0.000612 -0.002790 -0.002906 2 O 0.054647 0.113015 -0.011739 -0.000422 -0.003044 -0.000460 3 C -0.734684 1.115656 -0.145197 0.007676 0.094491 -0.164020 4 C -0.182993 -1.831052 -0.065206 -0.012735 -0.581683 0.041929 5 C -2.092295 -0.892610 -0.011597 0.047170 1.486308 -0.316448 6 C 1.639077 -1.244520 0.040047 -0.021768 -1.266585 0.255842 7 C 7.820894 0.288086 0.069966 0.346775 -1.076617 -0.108690 8 C 0.288086 7.964666 0.454381 -0.036389 0.253048 -0.120412 9 H 0.069966 0.454381 0.588360 -0.006128 0.004792 0.000871 10 H 0.346775 -0.036389 -0.006128 0.553434 0.025676 -0.011344 11 C -1.076617 0.253048 0.004792 0.025676 7.042664 -0.524362 12 C -0.108690 -0.120412 0.000871 -0.011344 -0.524362 6.925060 13 C 0.079633 0.064834 -0.000082 0.001160 0.410777 -1.027019 14 C 0.038369 0.006353 0.000005 -0.000169 -0.314596 0.476926 15 H 0.000005 -0.000004 -0.000000 -0.000000 -0.001557 0.008438 16 H -0.001008 -0.000065 -0.000000 0.000000 0.010594 0.017514 17 H -0.000179 -0.000004 -0.000000 0.000000 -0.006028 -0.018357 18 O 0.013961 0.000567 0.000001 0.000044 -0.060929 -0.005881 19 H 0.009831 0.002001 -0.000000 0.000085 -0.025229 0.411644 20 H -0.000282 -0.002072 -0.000002 0.000032 -0.086952 0.489323 21 O -0.010909 0.117725 0.000134 -0.000377 0.284055 -0.060504 22 H -0.031460 -0.013041 -0.000002 -0.001277 -0.044656 0.053017 23 H 0.066893 0.032351 0.000009 0.000877 0.414797 -0.002673 24 H 0.014374 0.003607 0.000146 -0.000454 -0.012790 -0.003028 25 O -0.036905 0.016752 -0.000060 0.000181 0.021067 -0.002784 26 H -0.003424 -0.024012 -0.000111 -0.000005 -0.001063 0.000305 27 H -0.002372 -0.009180 0.000150 -0.000001 -0.000042 0.000003 28 H 0.003696 0.006465 -0.000527 0.000023 -0.000238 -0.000205 29 H 0.007574 0.014599 -0.000913 0.000053 0.000461 0.000141 13 14 15 16 17 18 1 C -0.000239 -0.000036 0.000000 0.000000 -0.000000 -0.000006 2 O 0.000104 -0.000010 0.000000 0.000000 0.000000 -0.000000 3 C 0.002518 -0.010411 -0.000010 0.000205 -0.000059 -0.000876 4 C -0.053510 -0.023199 -0.000083 0.001113 -0.000003 0.000223 5 C -0.157247 -0.137841 -0.000574 0.006896 -0.003602 -0.012822 6 C -0.058531 -0.011623 0.001176 -0.004343 0.002020 -0.013383 7 C 0.079633 0.038369 0.000005 -0.001008 -0.000179 0.013961 8 C 0.064834 0.006353 -0.000004 -0.000065 -0.000004 0.000567 9 H -0.000082 0.000005 -0.000000 -0.000000 -0.000000 0.000001 10 H 0.001160 -0.000169 -0.000000 0.000000 0.000000 0.000044 11 C 0.410777 -0.314596 -0.001557 0.010594 -0.006028 -0.060929 12 C -1.027019 0.476926 0.008438 0.017514 -0.018357 -0.005881 13 C 7.137986 -0.960894 -0.082541 -0.041740 0.013031 0.363575 14 C -0.960894 6.320706 0.453739 0.374394 0.374092 -0.034123 15 H -0.082541 0.453739 0.512798 -0.023895 -0.021641 0.005546 16 H -0.041740 0.374394 -0.023895 0.547144 -0.027792 0.002685 17 H 0.013031 0.374092 -0.021641 -0.027792 0.540583 0.000725 18 O 0.363575 -0.034123 0.005546 0.002685 0.000725 8.200313 19 H -0.009338 -0.023979 -0.000297 0.001309 0.000316 -0.004791 20 H -0.118927 0.045819 0.000399 -0.001021 0.000302 0.003702 21 O -0.078691 0.024141 0.000065 -0.000133 -0.000011 -0.019078 22 H -0.028022 0.009622 0.000034 0.000002 -0.000023 0.032576 23 H 0.009682 0.024496 -0.000010 0.000011 -0.000004 -0.001305 24 H 0.002980 0.000682 -0.000011 0.000031 -0.000038 0.000100 25 O 0.000475 -0.000079 -0.000000 0.000001 -0.000000 -0.000001 26 H 0.000027 -0.000025 0.000000 0.000000 0.000000 -0.000000 27 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 28 H -0.000007 -0.000000 -0.000000 -0.000000 0.000000 0.000000 29 H 0.000008 0.000000 0.000000 0.000000 -0.000000 -0.000000 19 20 21 22 23 24 1 C -0.000016 -0.000010 0.000011 -0.000005 -0.000037 0.000101 2 O 0.000004 0.000008 -0.000014 0.000002 -0.000010 -0.001074 3 C -0.002887 -0.004940 0.012853 -0.001514 -0.012192 0.031629 4 C -0.001622 0.001003 -0.020253 0.003535 -0.031748 -0.002422 5 C -0.023520 -0.011742 0.039392 0.012996 -0.177761 0.359886 6 C 0.012716 0.002230 -0.159394 0.030112 -0.011208 -0.076625 7 C 0.009831 -0.000282 -0.010909 -0.031460 0.066893 0.014374 8 C 0.002001 -0.002072 0.117725 -0.013041 0.032351 0.003607 9 H -0.000000 -0.000002 0.000134 -0.000002 0.000009 0.000146 10 H 0.000085 0.000032 -0.000377 -0.001277 0.000877 -0.000454 11 C -0.025229 -0.086952 0.284055 -0.044656 0.414797 -0.012790 12 C 0.411644 0.489323 -0.060504 0.053017 -0.002673 -0.003028 13 C -0.009338 -0.118927 -0.078691 -0.028022 0.009682 0.002980 14 C -0.023979 0.045819 0.024141 0.009622 0.024496 0.000682 15 H -0.000297 0.000399 0.000065 0.000034 -0.000010 -0.000011 16 H 0.001309 -0.001021 -0.000133 0.000002 0.000011 0.000031 17 H 0.000316 0.000302 -0.000011 -0.000023 -0.000004 -0.000038 18 O -0.004791 0.003702 -0.019078 0.032576 -0.001305 0.000100 19 H 0.533028 -0.040019 -0.004436 0.000057 0.006803 0.001617 20 H -0.040019 0.606655 0.010198 -0.000365 -0.004076 -0.002144 21 O -0.004436 0.010198 8.070423 0.261017 -0.059286 0.000180 22 H 0.000057 -0.000365 0.261017 0.436658 -0.002225 -0.000060 23 H 0.006803 -0.004076 -0.059286 -0.002225 0.632496 0.001937 24 H 0.001617 -0.002144 0.000180 -0.000060 0.001937 0.606567 25 O -0.000028 0.000026 0.000016 0.000001 -0.000081 -0.001477 26 H -0.000004 -0.000009 -0.000000 0.000000 -0.000005 -0.000041 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 28 H -0.000000 0.000000 0.000002 -0.000000 -0.000000 -0.000004 29 H 0.000000 -0.000000 -0.000002 0.000000 0.000001 -0.000001 25 26 27 28 29 1 C 0.000038 0.001547 0.401395 0.423411 0.419483 2 O -0.014328 0.036889 -0.048637 -0.041665 -0.041768 3 C -0.020242 -0.132517 0.009882 -0.018697 -0.028671 4 C 0.350179 0.068470 0.015184 0.005726 -0.002832 5 C -0.185340 0.063575 0.002134 -0.003303 0.000543 6 C -0.064644 0.011198 -0.000010 -0.001363 0.003517 7 C -0.036905 -0.003424 -0.002372 0.003696 0.007574 8 C 0.016752 -0.024012 -0.009180 0.006465 0.014599 9 H -0.000060 -0.000111 0.000150 -0.000527 -0.000913 10 H 0.000181 -0.000005 -0.000001 0.000023 0.000053 11 C 0.021067 -0.001063 -0.000042 -0.000238 0.000461 12 C -0.002784 0.000305 0.000003 -0.000205 0.000141 13 C 0.000475 0.000027 -0.000000 -0.000007 0.000008 14 C -0.000079 -0.000025 0.000000 -0.000000 0.000000 15 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 16 H 0.000001 0.000000 -0.000000 -0.000000 0.000000 17 H -0.000000 0.000000 0.000000 0.000000 -0.000000 18 O -0.000001 -0.000000 0.000000 0.000000 -0.000000 19 H -0.000028 -0.000004 0.000000 -0.000000 0.000000 20 H 0.000026 -0.000009 0.000000 0.000000 -0.000000 21 O 0.000016 -0.000000 0.000000 0.000002 -0.000002 22 H 0.000001 0.000000 0.000000 -0.000000 0.000000 23 H -0.000081 -0.000005 0.000000 -0.000000 0.000001 24 H -0.001477 -0.000041 -0.000001 -0.000004 -0.000001 25 O 8.151307 0.265176 0.000030 0.000101 0.000100 26 H 0.265176 0.405972 0.000208 0.000025 0.000003 27 H 0.000030 0.000208 0.547652 -0.027365 -0.027378 28 H 0.000101 0.000025 -0.027365 0.562952 -0.048424 29 H 0.000100 0.000003 -0.027378 -0.048424 0.565301 Mulliken charges: 1 1 C -0.133935 2 O -0.568275 3 C 0.536174 4 C -0.172745 5 C -0.465165 6 C 0.803547 7 C -0.143406 8 C -0.137590 9 H 0.087185 10 H 0.107270 11 C -0.039568 12 C -0.311919 13 C 0.529996 14 C -0.632355 15 H 0.148423 16 H 0.138100 17 H 0.146672 18 O -0.470822 19 H 0.156758 20 H 0.112867 21 O -0.407126 22 H 0.283019 23 H 0.112269 24 H 0.076333 25 O -0.479479 26 H 0.307821 27 H 0.138347 28 H 0.139396 29 H 0.138205 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.282014 2 O -0.568275 3 C 0.536174 4 C -0.172745 5 C -0.388832 6 C 0.803547 7 C -0.036136 8 C -0.050405 11 C 0.072701 12 C -0.042293 13 C 0.529996 14 C -0.199160 18 O -0.470822 21 O -0.124107 25 O -0.171658 Electronic spatial extent (au): = 4669.4562 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9322 Y= 1.7092 Z= 0.3049 Tot= 2.5976 Quadrupole moment (field-independent basis, Debye-Ang): XX= -71.9050 YY= -91.6096 ZZ= -91.2459 XY= -15.8224 XZ= -0.5061 YZ= 1.0299 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 13.0152 YY= -6.6895 ZZ= -6.3257 XY= -15.8224 XZ= -0.5061 YZ= 1.0299 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 115.5803 YYY= -4.4726 ZZZ= 1.7274 XYY= 3.5567 XXY= 31.6449 XXZ= 20.4031 XZZ= -6.0821 YZZ= 3.1416 YYZ= -0.6974 XYZ= -0.1745 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4586.2272 YYYY= -922.4019 ZZZZ= -147.7694 XXXY= -183.5379 XXXZ= -37.7042 YYYX= 29.6458 YYYZ= 0.9672 ZZZX= 3.4516 ZZZY= 1.5773 XXYY= -919.8842 XXZZ= -863.4555 YYZZ= -181.5318 XXYZ= -10.1241 YYXZ= 7.5410 ZZXY= 7.2274 N-N= 9.783018808895D+02 E-N=-3.660006563735D+03 KE= 7.258879689787D+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 0.000108152 -0.000116717 -0.000211377 2 8 -0.000600296 0.000010464 0.000531750 3 6 -0.000292936 0.000144093 0.000700503 4 6 -0.000701948 -0.000765710 -0.001291554 5 6 -0.000761068 0.000289684 -0.003451944 6 6 0.000881803 -0.000718103 -0.002424241 7 6 0.001396572 -0.000491636 -0.003849453 8 6 0.000208722 0.000856241 0.002419220 9 1 0.000165407 -0.000164587 0.000066726 10 1 -0.001335086 -0.000059896 0.002385542 11 6 -0.001819796 0.005979736 0.005683254 12 6 0.003239830 -0.001451544 0.000580686 13 6 -0.000626976 -0.000598456 -0.000373492 14 6 0.000095587 0.000221533 -0.000180817 15 1 -0.000033916 -0.000005631 0.000011828 16 1 -0.000002585 0.000008933 0.000026932 17 1 0.000011150 -0.000052460 -0.000025957 18 8 0.000262391 0.000183639 -0.000008107 19 1 0.000145959 -0.000065368 -0.000048279 20 1 0.004726024 0.000942472 0.002268022 21 8 -0.000300322 -0.000819571 -0.000629190 22 1 0.000030044 -0.001177556 -0.000129922 23 1 0.001604975 -0.000866412 0.000152163 24 1 -0.005468279 -0.001510590 -0.003101659 25 8 -0.000986992 0.000334661 0.001000431 26 1 0.000080613 -0.000148924 -0.000152529 27 1 -0.000025454 -0.000010782 0.000020590 28 1 0.000031170 -0.000033128 0.000008511 29 1 -0.000032747 0.000085616 0.000022361 ------------------------------------------------------------------- Cartesian Forces: Max 0.005979736 RMS 0.001585292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017484781 RMS 0.003031677 Search for a local minimum. Step number 1 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00249 0.00524 0.00571 0.00597 0.00620 Eigenvalues --- 0.01402 0.01416 0.01543 0.02041 0.02111 Eigenvalues --- 0.02140 0.02167 0.02173 0.02179 0.02187 Eigenvalues --- 0.02212 0.02229 0.02239 0.03800 0.05028 Eigenvalues --- 0.05246 0.05341 0.07194 0.07460 0.07845 Eigenvalues --- 0.09658 0.10105 0.10653 0.13017 0.15995 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17634 0.20054 0.21942 0.22375 0.23482 Eigenvalues --- 0.24603 0.24985 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.28598 0.30530 0.31074 Eigenvalues --- 0.31246 0.33907 0.33985 0.34251 0.34300 Eigenvalues --- 0.34374 0.34385 0.34471 0.35001 0.35066 Eigenvalues --- 0.35482 0.35748 0.35822 0.42174 0.42183 Eigenvalues --- 0.42330 0.42716 0.45737 0.46785 0.47339 Eigenvalues --- 0.48060 0.50287 0.52219 0.53620 0.53927 Eigenvalues --- 0.97161 RFO step: Lambda=-7.34872926D-03 EMin= 2.48609983D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.18308291 RMS(Int)= 0.00471763 Iteration 2 RMS(Cart)= 0.01080299 RMS(Int)= 0.00025449 Iteration 3 RMS(Cart)= 0.00003282 RMS(Int)= 0.00025417 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00025417 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68505 0.00016 0.00000 0.00037 0.00037 2.68542 R2 2.05568 0.00002 0.00000 0.00005 0.00005 2.05573 R3 2.06685 -0.00002 0.00000 -0.00004 -0.00004 2.06681 R4 2.06703 -0.00009 0.00000 -0.00026 -0.00026 2.06677 R5 2.59576 0.00028 0.00000 0.00055 0.00055 2.59632 R6 2.65420 -0.00293 0.00000 -0.00677 -0.00679 2.64741 R7 2.62000 -0.00062 0.00000 -0.00175 -0.00178 2.61822 R8 2.61485 0.00047 0.00000 0.00112 0.00112 2.61597 R9 2.57690 0.00119 0.00000 0.00225 0.00225 2.57915 R10 2.63896 0.00583 0.00000 0.01293 0.01295 2.65191 R11 2.04477 -0.00267 0.00000 -0.00733 -0.00733 2.03745 R12 2.62604 0.00081 0.00000 0.00202 0.00203 2.62808 R13 2.85872 0.01011 0.00000 0.03177 0.03177 2.89049 R14 2.63826 -0.00053 0.00000 -0.00128 -0.00129 2.63697 R15 2.04900 -0.00226 0.00000 -0.00623 -0.00623 2.04276 R16 2.04362 -0.00005 0.00000 -0.00014 -0.00014 2.04348 R17 2.90849 0.00048 0.00000 0.00163 0.00163 2.91013 R18 2.68702 -0.00069 0.00000 -0.00160 -0.00160 2.68542 R19 2.07487 0.00121 0.00000 0.00350 0.00350 2.07837 R20 2.86919 -0.00056 0.00000 -0.00180 -0.00180 2.86740 R21 2.07355 -0.00009 0.00000 -0.00025 -0.00025 2.07330 R22 2.06909 -0.00306 0.00000 -0.00876 -0.00876 2.06033 R23 2.85545 -0.00013 0.00000 -0.00040 -0.00040 2.85505 R24 2.29798 0.00019 0.00000 0.00020 0.00020 2.29817 R25 2.05672 -0.00002 0.00000 -0.00007 -0.00007 2.05666 R26 2.06543 0.00001 0.00000 0.00003 0.00003 2.06546 R27 2.06827 0.00002 0.00000 0.00006 0.00006 2.06833 R28 1.83079 0.00003 0.00000 0.00005 0.00005 1.83084 R29 1.82798 0.00005 0.00000 0.00010 0.00010 1.82808 A1 1.85169 -0.00003 0.00000 -0.00015 -0.00015 1.85154 A2 1.93881 -0.00000 0.00000 -0.00002 -0.00002 1.93879 A3 1.93894 0.00001 0.00000 0.00006 0.00006 1.93899 A4 1.91087 0.00004 0.00000 0.00029 0.00029 1.91116 A5 1.91020 0.00001 0.00000 0.00005 0.00005 1.91025 A6 1.91228 -0.00003 0.00000 -0.00021 -0.00021 1.91207 A7 2.06287 -0.00019 0.00000 -0.00076 -0.00076 2.06212 A8 1.99387 -0.00014 0.00000 0.00049 0.00050 1.99436 A9 2.19961 0.00114 0.00000 0.00548 0.00549 2.20510 A10 2.08967 -0.00100 0.00000 -0.00591 -0.00595 2.08372 A11 2.09653 0.00036 0.00000 0.00064 0.00064 2.09717 A12 2.09720 0.00013 0.00000 0.00090 0.00090 2.09810 A13 2.08945 -0.00050 0.00000 -0.00154 -0.00154 2.08791 A14 2.10183 0.00236 0.00000 0.01138 0.01133 2.11316 A15 2.07698 -0.00701 0.00000 -0.04029 -0.04041 2.03657 A16 2.10408 0.00467 0.00000 0.02949 0.02938 2.13346 A17 2.07977 -0.00549 0.00000 -0.02047 -0.02047 2.05930 A18 2.10141 0.01603 0.00000 0.06161 0.06148 2.16289 A19 2.10149 -0.01056 0.00000 -0.04179 -0.04186 2.05964 A20 2.10955 0.00207 0.00000 0.00892 0.00893 2.11847 A21 2.09599 -0.00261 0.00000 -0.01393 -0.01395 2.08204 A22 2.07758 0.00054 0.00000 0.00494 0.00492 2.08250 A23 2.08898 0.00171 0.00000 0.00558 0.00554 2.09452 A24 2.10621 -0.00068 0.00000 -0.00168 -0.00168 2.10453 A25 2.08793 -0.00103 0.00000 -0.00379 -0.00379 2.08414 A26 1.93893 0.01748 0.00000 0.09934 0.09893 2.03787 A27 1.90606 -0.00755 0.00000 -0.03288 -0.03307 1.87298 A28 1.88824 -0.00329 0.00000 -0.00495 -0.00661 1.88163 A29 1.93167 -0.00495 0.00000 -0.02005 -0.01989 1.91179 A30 1.88488 -0.00334 0.00000 -0.00786 -0.00931 1.87557 A31 1.91337 0.00167 0.00000 -0.03427 -0.03505 1.87833 A32 1.99388 -0.00200 0.00000 -0.01166 -0.01163 1.98225 A33 1.90663 0.00012 0.00000 0.00099 0.00083 1.90746 A34 1.93002 0.00356 0.00000 0.02822 0.02810 1.95812 A35 1.87637 0.00050 0.00000 -0.00484 -0.00487 1.87150 A36 1.90275 -0.00209 0.00000 -0.02061 -0.02049 1.88226 A37 1.84780 -0.00004 0.00000 0.00857 0.00832 1.85612 A38 2.03937 -0.00010 0.00000 -0.00038 -0.00040 2.03897 A39 2.12827 0.00018 0.00000 0.00068 0.00066 2.12893 A40 2.11554 -0.00008 0.00000 -0.00031 -0.00033 2.11521 A41 1.92281 0.00004 0.00000 0.00024 0.00024 1.92304 A42 1.93443 0.00005 0.00000 0.00039 0.00039 1.93482 A43 1.90766 -0.00009 0.00000 -0.00062 -0.00062 1.90704 A44 1.92483 -0.00002 0.00000 -0.00000 -0.00000 1.92483 A45 1.90704 -0.00000 0.00000 -0.00015 -0.00015 1.90688 A46 1.86603 0.00002 0.00000 0.00013 0.00013 1.86616 A47 1.84915 -0.00082 0.00000 -0.00487 -0.00487 1.84427 A48 1.88302 -0.00031 0.00000 -0.00183 -0.00183 1.88120 D1 -3.13461 0.00000 0.00000 0.00051 0.00051 -3.13410 D2 -1.05937 0.00003 0.00000 0.00075 0.00075 -1.05862 D3 1.07407 0.00000 0.00000 0.00051 0.00051 1.07458 D4 3.11578 0.00018 0.00000 0.00695 0.00694 3.12273 D5 -0.01695 0.00000 0.00000 -0.00019 -0.00018 -0.01713 D6 -3.13917 0.00005 0.00000 0.00207 0.00198 -3.13719 D7 -0.00056 0.00005 0.00000 0.00124 0.00118 0.00062 D8 -0.00583 0.00023 0.00000 0.00879 0.00863 0.00280 D9 3.13278 0.00023 0.00000 0.00795 0.00783 3.14061 D10 3.13449 0.00023 0.00000 0.00861 0.00850 -3.14020 D11 0.00582 -0.00002 0.00000 -0.00170 -0.00170 0.00412 D12 0.00220 0.00004 0.00000 0.00107 0.00101 0.00320 D13 -3.12647 -0.00021 0.00000 -0.00924 -0.00919 -3.13566 D14 0.00164 -0.00017 0.00000 -0.00533 -0.00516 -0.00352 D15 3.11715 0.00073 0.00000 0.02074 0.02049 3.13763 D16 -3.13698 -0.00017 0.00000 -0.00450 -0.00437 -3.14136 D17 -0.02148 0.00073 0.00000 0.02156 0.02128 -0.00020 D18 -0.01756 0.00013 0.00000 0.00480 0.00478 -0.01278 D19 3.12106 0.00013 0.00000 0.00397 0.00399 3.12505 D20 0.00611 -0.00016 0.00000 -0.00799 -0.00789 -0.00177 D21 -3.10151 0.00053 0.00000 0.01453 0.01516 -3.08635 D22 -3.10898 -0.00090 0.00000 -0.03341 -0.03392 3.14028 D23 0.06658 -0.00021 0.00000 -0.01088 -0.01088 0.05571 D24 -0.00981 0.00043 0.00000 0.01799 0.01770 0.00789 D25 3.11938 0.00019 0.00000 0.01072 0.01042 3.12980 D26 3.09781 0.00027 0.00000 -0.00247 -0.00191 3.09590 D27 -0.05619 0.00003 0.00000 -0.00974 -0.00919 -0.06538 D28 -0.51691 -0.00275 0.00000 -0.10597 -0.10652 -0.62343 D29 -2.65239 -0.00289 0.00000 -0.12375 -0.12362 -2.77601 D30 1.54917 0.00133 0.00000 -0.06081 -0.06080 1.48837 D31 2.65909 -0.00215 0.00000 -0.08362 -0.08390 2.57519 D32 0.52360 -0.00230 0.00000 -0.10139 -0.10099 0.42261 D33 -1.55802 0.00192 0.00000 -0.03846 -0.03818 -1.59620 D34 0.00567 -0.00034 0.00000 -0.01449 -0.01438 -0.00871 D35 3.13448 -0.00009 0.00000 -0.00427 -0.00429 3.13019 D36 -3.12364 -0.00009 0.00000 -0.00715 -0.00697 -3.13061 D37 0.00516 0.00016 0.00000 0.00306 0.00312 0.00829 D38 3.09953 0.00211 0.00000 0.07949 0.07956 -3.10410 D39 -1.08160 0.00149 0.00000 0.06619 0.06625 -1.01535 D40 0.94533 0.00356 0.00000 0.09334 0.09357 1.03890 D41 -1.06309 0.00102 0.00000 0.09152 0.09147 -0.97162 D42 1.03897 0.00040 0.00000 0.07822 0.07816 1.11713 D43 3.06590 0.00247 0.00000 0.10536 0.10548 -3.11180 D44 1.03143 -0.00196 0.00000 0.03284 0.03267 1.06410 D45 3.13349 -0.00257 0.00000 0.01954 0.01936 -3.13034 D46 -1.12277 -0.00050 0.00000 0.04669 0.04668 -1.07609 D47 -3.12746 0.00768 0.00000 0.07514 0.07458 -3.05287 D48 1.01589 -0.00593 0.00000 -0.01420 -0.01379 1.00209 D49 -1.06149 0.00019 0.00000 0.02945 0.02961 -1.03188 D50 -2.90371 -0.00086 0.00000 -0.01225 -0.01228 -2.91599 D51 0.23976 -0.00071 0.00000 -0.00101 -0.00104 0.23872 D52 1.26064 -0.00008 0.00000 -0.00251 -0.00252 1.25811 D53 -1.87909 0.00007 0.00000 0.00872 0.00871 -1.87037 D54 -0.73487 0.00075 0.00000 0.00032 0.00036 -0.73451 D55 2.40860 0.00090 0.00000 0.01156 0.01160 2.42019 D56 -2.95626 0.00006 0.00000 0.00567 0.00567 -2.95060 D57 -0.82102 0.00009 0.00000 0.00609 0.00609 -0.81493 D58 1.23130 0.00009 0.00000 0.00610 0.00610 1.23740 D59 0.18347 -0.00009 0.00000 -0.00548 -0.00548 0.17800 D60 2.31872 -0.00006 0.00000 -0.00506 -0.00505 2.31366 D61 -1.91215 -0.00006 0.00000 -0.00505 -0.00504 -1.91719 Item Value Threshold Converged? Maximum Force 0.017485 0.000450 NO RMS Force 0.003032 0.000300 NO Maximum Displacement 0.642548 0.001800 NO RMS Displacement 0.184830 0.001200 NO Predicted change in Energy=-4.165753D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.079213 0.021301 -0.131630 2 8 0 -0.012987 -0.026573 1.285631 3 6 0 1.153137 -0.011059 2.011955 4 6 0 0.967182 -0.036991 3.400264 5 6 0 2.060754 -0.019788 4.248869 6 6 0 3.369306 0.019398 3.743404 7 6 0 3.535379 0.038291 2.362766 8 6 0 2.439541 0.028488 1.498910 9 1 0 2.605210 0.054523 0.430632 10 1 0 4.533884 0.079597 1.950688 11 6 0 4.623792 -0.029755 4.617173 12 6 0 4.549559 0.687400 5.977943 13 6 0 5.847801 0.637540 6.761822 14 6 0 5.782669 1.044688 8.215294 15 1 0 6.787041 1.155980 8.619428 16 1 0 5.221210 1.974898 8.334060 17 1 0 5.248648 0.275638 8.782166 18 8 0 6.897555 0.300554 6.248543 19 1 0 4.307358 1.745353 5.817325 20 1 0 3.760090 0.284844 6.613080 21 8 0 5.692981 0.510686 3.852859 22 1 0 6.487462 0.393370 4.394790 23 1 0 4.855852 -1.086761 4.813395 24 1 0 1.853111 -0.037537 5.306706 25 8 0 -0.292648 -0.074887 3.923854 26 1 0 -0.919279 -0.066486 3.186912 27 1 0 -0.943948 0.007047 -0.500889 28 1 0 0.574202 0.938583 -0.462951 29 1 0 0.618862 -0.846838 -0.520559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421064 0.000000 3 C 2.397773 1.373911 0.000000 4 C 3.642275 2.330775 1.400948 0.000000 5 C 4.808011 3.616798 2.414049 1.384314 0.000000 6 C 5.083365 4.181227 2.812516 2.427163 1.403331 7 C 4.262321 3.708817 2.408439 2.770867 2.394844 8 C 2.868774 2.462400 1.385502 2.405676 2.776344 9 H 2.588031 2.755459 2.147883 3.392673 3.857576 10 H 4.917676 4.596477 3.382517 3.851782 3.377557 11 C 6.573198 5.709544 4.339695 3.853792 2.589385 12 C 7.599643 6.583644 5.268073 4.472426 3.111907 13 C 9.009774 8.048511 6.709827 5.964519 4.592247 14 C 10.161096 9.097112 7.812079 6.895176 5.542408 15 H 11.084380 10.070918 8.761367 7.907819 6.543853 16 H 10.095771 9.004613 7.775748 6.818122 5.536790 17 H 10.307450 9.163742 7.917775 6.884298 5.549840 18 O 9.342076 8.514287 7.144517 6.587560 5.243659 19 H 7.499309 6.507023 5.245468 4.491737 3.259296 20 H 7.688265 6.535655 5.296613 4.269203 2.927462 21 O 6.901453 6.279918 4.926594 4.778909 3.692060 22 H 7.854462 7.217967 5.856320 5.625635 4.448341 23 H 6.964005 6.105302 4.766057 4.268572 3.044618 24 H 5.720636 4.433000 3.368390 2.102235 1.078169 25 O 4.073633 2.653444 2.397859 1.364828 2.376378 26 H 3.466615 2.106615 2.382961 1.898717 3.163941 27 H 1.087848 2.014814 3.272992 4.344348 5.620423 28 H 1.093707 2.081792 2.713327 4.003825 5.032849 29 H 1.093688 2.081920 2.719854 4.018711 5.050793 6 7 8 9 10 6 C 0.000000 7 C 1.390719 0.000000 8 C 2.429464 1.395422 0.000000 9 H 3.399932 2.144439 1.081362 0.000000 10 H 2.138621 1.080985 2.143125 2.455806 0.000000 11 C 1.529583 2.504321 3.807611 4.648537 2.670240 12 C 2.613884 3.810435 4.994805 5.912165 4.072893 13 C 3.954223 5.005805 6.299636 7.137105 5.018435 14 C 5.183951 6.349428 7.570930 8.466265 6.460353 15 H 6.062042 7.139213 8.418656 9.260524 7.120914 16 H 5.322373 6.499910 7.631872 8.543739 6.694179 17 H 5.383931 6.648333 7.810120 8.762693 6.871566 18 O 4.336279 5.145122 6.519733 7.234145 4.909921 19 H 2.856574 3.929884 5.008500 5.896836 4.216271 20 H 2.908301 4.263385 5.288128 6.293604 4.730622 21 O 2.377565 2.664354 4.044559 4.631852 2.268832 22 H 3.207344 3.601388 4.990483 5.558889 3.144607 23 H 2.139694 3.002495 4.250665 5.057325 3.107917 24 H 2.178532 3.391542 3.853255 4.934596 4.296874 25 O 3.667609 4.135649 3.654573 4.540588 5.216576 26 H 4.325392 4.531464 3.760325 4.475908 5.593440 27 H 6.051308 5.316565 3.930351 3.669674 6.001844 28 H 5.133316 4.190915 2.855987 2.388524 4.716205 29 H 5.147493 4.195603 2.856453 2.379663 4.721519 11 12 13 14 15 11 C 0.000000 12 C 1.539973 0.000000 13 C 2.557929 1.517360 0.000000 14 C 3.929873 2.579526 1.510826 0.000000 15 H 4.701453 3.493327 2.145147 1.088335 0.000000 16 H 4.265067 2.767680 2.157099 1.092992 1.789941 17 H 4.222663 2.919236 2.138165 1.094514 1.779927 18 O 2.817884 2.394986 1.216141 2.380087 2.522907 19 H 2.165988 1.097144 2.119501 2.901332 3.787872 20 H 2.197407 1.090280 2.122511 2.689848 3.734534 21 O 1.421062 2.419634 2.915841 4.395912 4.932905 22 H 1.923994 2.519583 2.464067 3.939188 4.303358 23 H 1.099826 2.144210 2.784518 4.120070 4.821334 24 H 2.855204 2.871746 4.304722 5.007247 6.061541 25 O 4.965291 5.314822 6.801965 7.521927 8.584023 26 H 5.724738 6.185983 7.685635 8.451948 9.507577 27 H 7.562780 8.521547 9.963551 11.058749 12.011179 28 H 6.568448 7.573089 8.949794 10.121824 11.006191 29 H 6.565316 7.748213 9.087258 10.322689 11.207010 16 17 18 19 20 16 H 0.000000 17 H 1.757566 0.000000 18 O 3.156413 3.023038 0.000000 19 H 2.687336 3.440403 2.997084 0.000000 20 H 2.820094 2.630747 3.158610 1.750947 0.000000 21 O 4.737896 4.954872 2.689695 2.702495 3.377261 22 H 4.429727 4.560438 1.900840 2.933311 3.517264 23 H 4.679992 4.214447 2.855318 3.054438 2.514132 24 H 4.955689 4.868940 5.142740 3.076160 2.333904 25 O 7.352154 7.377807 7.565987 5.297034 4.877092 26 H 8.268372 8.334701 8.403046 6.125321 5.810210 27 H 10.951618 11.162236 10.350370 8.397485 8.533094 28 H 10.002802 10.380854 9.243161 7.350456 7.787648 29 H 10.370539 10.451582 9.303722 7.777740 7.876345 21 22 23 24 25 21 O 0.000000 22 H 0.968840 0.000000 23 H 2.043343 2.242357 0.000000 24 H 4.142321 4.742834 3.218801 0.000000 25 O 6.014624 6.812557 5.321863 2.553029 0.000000 26 H 6.670727 7.518659 6.085930 3.490059 0.967378 27 H 7.953465 8.907456 7.942022 6.446216 4.473171 28 H 6.709040 7.672128 7.090443 5.989772 4.585043 29 H 6.834936 7.754949 6.816210 6.011270 4.602127 26 27 28 29 26 H 0.000000 27 H 3.688617 0.000000 28 H 4.069663 1.781566 0.000000 29 H 4.089031 1.780977 1.786908 0.000000 Stoichiometry C11H14O4 Framework group C1[X(C11H14O4)] Deg. of freedom 81 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 4.975327 -0.799411 0.262298 2 8 0 4.071286 0.285088 0.101068 3 6 0 2.730060 0.002421 0.007028 4 6 0 1.911567 1.131592 -0.125993 5 6 0 0.538381 0.987377 -0.225419 6 6 0 -0.060430 -0.281524 -0.199821 7 6 0 0.767734 -1.391620 -0.073603 8 6 0 2.152391 -1.256609 0.034550 9 1 0 2.765401 -2.140925 0.142008 10 1 0 0.327943 -2.378544 -0.040529 11 6 0 -1.561055 -0.520983 -0.374201 12 6 0 -2.506391 0.533794 0.230201 13 6 0 -3.976666 0.199203 0.060717 14 6 0 -4.965084 1.305037 0.348390 15 1 0 -5.976581 0.904870 0.383252 16 1 0 -4.723863 1.807754 1.288454 17 1 0 -4.902550 2.059856 -0.441735 18 8 0 -4.350561 -0.907771 -0.276639 19 1 0 -2.314320 0.617994 1.307115 20 1 0 -2.338911 1.525859 -0.189879 21 8 0 -1.853384 -1.795560 0.182048 22 1 0 -2.788311 -1.958102 -0.013255 23 1 0 -1.770387 -0.572458 -1.452695 24 1 0 -0.037928 1.893463 -0.321987 25 8 0 2.462689 2.379889 -0.153869 26 1 0 3.420338 2.282289 -0.057941 27 1 0 5.967855 -0.358115 0.321956 28 1 0 4.765905 -1.352791 1.182139 29 1 0 4.930169 -1.479980 -0.592651 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5984308 0.2488315 0.2183231 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 519 symmetry adapted cartesian basis functions of A symmetry. There are 489 symmetry adapted basis functions of A symmetry. 489 basis functions, 742 primitive gaussians, 519 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 974.3378135679 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 489 RedAO= T EigKep= 1.04D-06 NBF= 489 NBsUse= 488 1.00D-06 EigRej= 7.05D-07 NBFU= 488 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262020/Gau-377875.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999951 -0.009360 0.001384 0.003033 Ang= -1.14 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) = -728.712926812 A.U. after 13 cycles NFock= 13 Conv=0.79D-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 0.000107653 -0.000063828 -0.000107047 2 8 -0.000023646 0.000160166 -0.000020178 3 6 -0.000406638 -0.000110829 -0.000313634 4 6 0.000824344 0.000151162 -0.000396188 5 6 0.005317530 -0.000034765 -0.000312100 6 6 -0.001388763 0.000066903 0.002002790 7 6 0.000407457 0.001228609 -0.003085987 8 6 -0.000098252 -0.000200215 0.000867845 9 1 0.000233630 -0.000106142 -0.000140733 10 1 -0.000862986 -0.000111942 0.000439376 11 6 0.000922128 -0.001105138 -0.001039532 12 6 -0.003451155 0.000617205 -0.005202011 13 6 0.000320711 0.001050833 -0.000497178 14 6 -0.000105951 -0.000372135 -0.000218404 15 1 -0.000027806 -0.000045581 -0.000101621 16 1 0.000012841 -0.000082339 -0.000134239 17 1 0.000029458 0.000004705 0.000061686 18 8 0.002048850 -0.001003189 0.003448525 19 1 -0.000218090 0.000268699 0.000429127 20 1 -0.003004510 -0.001027465 0.000428724 21 8 0.000619313 0.002180862 -0.002865540 22 1 0.000820752 -0.000204981 0.000354122 23 1 -0.002214386 -0.001120952 0.001357715 24 1 0.000440066 -0.000189637 0.004058438 25 8 -0.000496527 0.000182613 0.000989066 26 1 0.000168657 -0.000134043 -0.000009499 27 1 -0.000014974 0.000011067 -0.000011669 28 1 0.000016258 -0.000024333 0.000010909 29 1 0.000024034 0.000014689 0.000007238 ------------------------------------------------------------------- Cartesian Forces: Max 0.005317530 RMS 0.001358731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012985001 RMS 0.002468795 Search for a local minimum. Step number 2 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.26D-04 DEPred=-4.17D-03 R= 1.26D-01 Trust test= 1.26D-01 RLast= 3.65D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00281 0.00523 0.00570 0.00620 0.00623 Eigenvalues --- 0.01401 0.01416 0.01538 0.02041 0.02111 Eigenvalues --- 0.02139 0.02168 0.02172 0.02180 0.02187 Eigenvalues --- 0.02209 0.02227 0.02236 0.03870 0.04361 Eigenvalues --- 0.05197 0.05761 0.07190 0.07463 0.08544 Eigenvalues --- 0.09587 0.10106 0.10653 0.12882 0.15687 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16005 Eigenvalues --- 0.18572 0.20713 0.22342 0.22569 0.23505 Eigenvalues --- 0.24509 0.24688 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.28544 0.29834 0.30553 0.31241 Eigenvalues --- 0.33619 0.33929 0.33989 0.34300 0.34374 Eigenvalues --- 0.34385 0.34471 0.34952 0.35003 0.35066 Eigenvalues --- 0.35452 0.35821 0.37827 0.42125 0.42326 Eigenvalues --- 0.42331 0.43826 0.45880 0.47241 0.47533 Eigenvalues --- 0.48079 0.50287 0.52210 0.53642 0.53927 Eigenvalues --- 0.97163 RFO step: Lambda=-1.49556672D-03 EMin= 2.80648279D-03 Quartic linear search produced a step of -0.48456. Iteration 1 RMS(Cart)= 0.14186552 RMS(Int)= 0.00798249 Iteration 2 RMS(Cart)= 0.01423473 RMS(Int)= 0.00013138 Iteration 3 RMS(Cart)= 0.00010637 RMS(Int)= 0.00011886 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00011886 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68542 0.00011 -0.00018 0.00039 0.00021 2.68564 R2 2.05573 0.00002 -0.00002 0.00006 0.00004 2.05577 R3 2.06681 -0.00002 0.00002 -0.00006 -0.00003 2.06677 R4 2.06677 -0.00000 0.00013 -0.00019 -0.00006 2.06671 R5 2.59632 -0.00003 -0.00027 0.00036 0.00009 2.59641 R6 2.64741 0.00101 0.00329 -0.00356 -0.00026 2.64715 R7 2.61822 0.00089 0.00086 -0.00009 0.00078 2.61900 R8 2.61597 -0.00052 -0.00054 0.00009 -0.00046 2.61552 R9 2.57915 0.00068 -0.00109 0.00227 0.00118 2.58033 R10 2.65191 -0.00504 -0.00628 0.00324 -0.00305 2.64886 R11 2.03745 0.00390 0.00355 0.00056 0.00411 2.04156 R12 2.62808 0.00126 -0.00099 0.00279 0.00179 2.62987 R13 2.89049 -0.00573 -0.01540 0.01262 -0.00278 2.88771 R14 2.63697 -0.00029 0.00063 -0.00110 -0.00047 2.63650 R15 2.04276 -0.00097 0.00302 -0.00581 -0.00279 2.03998 R16 2.04348 0.00017 0.00007 0.00015 0.00022 2.04370 R17 2.91013 -0.00164 -0.00079 -0.00186 -0.00265 2.90748 R18 2.68542 0.00319 0.00077 0.00283 0.00360 2.68902 R19 2.07837 0.00085 -0.00170 0.00377 0.00208 2.08045 R20 2.86740 0.00329 0.00087 0.00437 0.00524 2.87264 R21 2.07330 0.00024 0.00012 0.00020 0.00032 2.07362 R22 2.06033 0.00280 0.00424 -0.00187 0.00238 2.06271 R23 2.85505 -0.00051 0.00019 -0.00113 -0.00094 2.85411 R24 2.29817 0.00059 -0.00009 0.00046 0.00036 2.29854 R25 2.05666 -0.00007 0.00003 -0.00015 -0.00012 2.05654 R26 2.06546 -0.00009 -0.00001 -0.00012 -0.00013 2.06532 R27 2.06833 0.00001 -0.00003 0.00006 0.00003 2.06837 R28 1.83084 0.00090 -0.00002 0.00091 0.00089 1.83173 R29 1.82808 -0.00010 -0.00005 -0.00003 -0.00008 1.82800 A1 1.85154 0.00003 0.00007 0.00001 0.00008 1.85162 A2 1.93879 -0.00002 0.00001 -0.00010 -0.00009 1.93870 A3 1.93899 -0.00001 -0.00003 -0.00001 -0.00004 1.93896 A4 1.91116 0.00001 -0.00014 0.00024 0.00010 1.91126 A5 1.91025 0.00002 -0.00003 0.00014 0.00012 1.91036 A6 1.91207 -0.00002 0.00010 -0.00026 -0.00016 1.91191 A7 2.06212 -0.00039 0.00037 -0.00134 -0.00097 2.06115 A8 1.99436 0.00042 -0.00024 0.00095 0.00071 1.99507 A9 2.20510 -0.00039 -0.00266 0.00274 0.00008 2.20518 A10 2.08372 -0.00004 0.00289 -0.00369 -0.00079 2.08293 A11 2.09717 -0.00028 -0.00031 -0.00023 -0.00054 2.09663 A12 2.09810 0.00103 -0.00044 0.00282 0.00238 2.10048 A13 2.08791 -0.00074 0.00075 -0.00258 -0.00184 2.08607 A14 2.11316 -0.00041 -0.00549 0.00626 0.00079 2.11396 A15 2.03657 0.00144 0.01958 -0.02301 -0.00337 2.03320 A16 2.13346 -0.00103 -0.01423 0.01676 0.00258 2.13603 A17 2.05930 0.00295 0.00992 -0.00827 0.00164 2.06095 A18 2.16289 -0.01239 -0.02979 0.01722 -0.01252 2.15037 A19 2.05964 0.00944 0.02028 -0.00912 0.01119 2.07083 A20 2.11847 -0.00222 -0.00432 0.00126 -0.00307 2.11540 A21 2.08204 0.00103 0.00676 -0.00734 -0.00058 2.08146 A22 2.08250 0.00119 -0.00238 0.00609 0.00371 2.08622 A23 2.09452 0.00000 -0.00268 0.00465 0.00199 2.09650 A24 2.10453 0.00021 0.00081 -0.00091 -0.00010 2.10443 A25 2.08414 -0.00021 0.00184 -0.00373 -0.00189 2.08225 A26 2.03787 -0.01299 -0.04794 0.02643 -0.02140 2.01646 A27 1.87298 0.00469 0.01603 -0.01086 0.00536 1.87834 A28 1.88163 0.00215 0.00320 -0.01154 -0.00772 1.87391 A29 1.91179 0.00512 0.00964 0.00102 0.01059 1.92238 A30 1.87557 0.00240 0.00451 -0.00604 -0.00112 1.87445 A31 1.87833 -0.00077 0.01698 -0.00078 0.01656 1.89489 A32 1.98225 0.00739 0.00563 0.01178 0.01736 1.99961 A33 1.90746 -0.00158 -0.00040 0.00108 0.00063 1.90809 A34 1.95812 -0.00299 -0.01362 0.00630 -0.00721 1.95091 A35 1.87150 -0.00151 0.00236 0.00182 0.00409 1.87559 A36 1.88226 -0.00244 0.00993 -0.02141 -0.01149 1.87077 A37 1.85612 0.00078 -0.00403 -0.00053 -0.00445 1.85167 A38 2.03897 -0.00297 0.00020 -0.00631 -0.00645 2.03251 A39 2.12893 0.00589 -0.00032 0.01295 0.01228 2.14121 A40 2.11521 -0.00291 0.00016 -0.00613 -0.00630 2.10891 A41 1.92304 -0.00012 -0.00012 -0.00027 -0.00039 1.92266 A42 1.93482 -0.00018 -0.00019 -0.00034 -0.00053 1.93429 A43 1.90704 0.00014 0.00030 0.00010 0.00040 1.90744 A44 1.92483 0.00012 0.00000 0.00028 0.00028 1.92511 A45 1.90688 0.00000 0.00008 -0.00005 0.00002 1.90691 A46 1.86616 0.00004 -0.00006 0.00030 0.00024 1.86640 A47 1.84427 0.00020 0.00236 -0.00267 -0.00031 1.84396 A48 1.88120 -0.00024 0.00088 -0.00202 -0.00114 1.88006 D1 -3.13410 0.00001 -0.00025 0.00039 0.00015 -3.13396 D2 -1.05862 0.00003 -0.00036 0.00064 0.00027 -1.05835 D3 1.07458 -0.00002 -0.00025 0.00022 -0.00002 1.07455 D4 3.12273 0.00007 -0.00336 0.00479 0.00143 3.12416 D5 -0.01713 0.00010 0.00009 0.00241 0.00249 -0.01464 D6 -3.13719 -0.00002 -0.00096 -0.00024 -0.00116 -3.13836 D7 0.00062 -0.00002 -0.00057 0.00033 -0.00021 0.00041 D8 0.00280 -0.00005 -0.00418 0.00196 -0.00214 0.00065 D9 3.14061 -0.00005 -0.00379 0.00254 -0.00120 3.13942 D10 -3.14020 -0.00007 -0.00412 0.00188 -0.00218 3.14080 D11 0.00412 -0.00008 0.00082 -0.00189 -0.00106 0.00306 D12 0.00320 -0.00004 -0.00049 -0.00061 -0.00107 0.00213 D13 -3.13566 -0.00005 0.00445 -0.00438 0.00005 -3.13561 D14 -0.00352 0.00005 0.00250 -0.00106 0.00137 -0.00215 D15 3.13763 -0.00001 -0.00993 0.01192 0.00212 3.13976 D16 -3.14136 0.00004 0.00212 -0.00164 0.00042 -3.14094 D17 -0.00020 -0.00001 -0.01031 0.01134 0.00117 0.00097 D18 -0.01278 0.00012 -0.00232 0.00458 0.00227 -0.01051 D19 3.12505 0.00012 -0.00193 0.00515 0.00321 3.12827 D20 -0.00177 0.00004 0.00382 -0.00118 0.00259 0.00082 D21 -3.08635 -0.00043 -0.00734 0.00281 -0.00479 -3.09114 D22 3.14028 0.00009 0.01644 -0.01488 0.00180 -3.14111 D23 0.05571 -0.00037 0.00527 -0.01089 -0.00559 0.05012 D24 0.00789 -0.00014 -0.00858 0.00255 -0.00589 0.00200 D25 3.12980 0.00011 -0.00505 0.00340 -0.00152 3.12828 D26 3.09590 -0.00041 0.00092 -0.00032 0.00038 3.09628 D27 -0.06538 -0.00017 0.00445 0.00053 0.00475 -0.06063 D28 -0.62343 0.00182 0.05162 -0.00804 0.04378 -0.57965 D29 -2.77601 0.00041 0.05990 -0.01924 0.04058 -2.73543 D30 1.48837 -0.00216 0.02946 -0.00706 0.02248 1.51084 D31 2.57519 0.00155 0.04065 -0.00407 0.03665 2.61184 D32 0.42261 0.00014 0.04894 -0.01527 0.03345 0.45606 D33 -1.59620 -0.00243 0.01850 -0.00309 0.01535 -1.58085 D34 -0.00871 0.00015 0.00697 -0.00172 0.00520 -0.00351 D35 3.13019 0.00016 0.00208 0.00201 0.00410 3.13428 D36 -3.13061 -0.00009 0.00338 -0.00242 0.00087 -3.12974 D37 0.00829 -0.00008 -0.00151 0.00131 -0.00023 0.00805 D38 -3.10410 -0.00317 -0.03855 -0.17500 -0.21356 2.96552 D39 -1.01535 -0.00137 -0.03210 -0.16426 -0.19633 -1.21168 D40 1.03890 -0.00324 -0.04534 -0.16039 -0.20579 0.83311 D41 -0.97162 -0.00225 -0.04432 -0.16925 -0.21360 -1.18522 D42 1.11713 -0.00045 -0.03788 -0.15851 -0.19637 0.92076 D43 -3.11180 -0.00232 -0.05111 -0.15464 -0.20583 2.96555 D44 1.06410 0.00089 -0.01583 -0.17299 -0.18877 0.87533 D45 -3.13034 0.00268 -0.00938 -0.16225 -0.17154 2.98131 D46 -1.07609 0.00081 -0.02262 -0.15838 -0.18099 -1.25708 D47 -3.05287 -0.00461 -0.03614 0.02990 -0.00598 -3.05886 D48 1.00209 0.00502 0.00668 0.00357 0.01011 1.01221 D49 -1.03188 -0.00013 -0.01435 0.01063 -0.00383 -1.03570 D50 -2.91599 0.00065 0.00595 -0.00184 0.00431 -2.91167 D51 0.23872 0.00009 0.00051 -0.04480 -0.04437 0.19435 D52 1.25811 -0.00093 0.00122 -0.01178 -0.01045 1.24766 D53 -1.87037 -0.00148 -0.00422 -0.05474 -0.05913 -1.92950 D54 -0.73451 0.00009 -0.00017 -0.00169 -0.00176 -0.73626 D55 2.42019 -0.00046 -0.00562 -0.04465 -0.05044 2.36975 D56 -2.95060 -0.00028 -0.00275 -0.02062 -0.02322 -2.97382 D57 -0.81493 -0.00033 -0.00295 -0.02068 -0.02349 -0.83842 D58 1.23740 -0.00029 -0.00295 -0.02045 -0.02326 1.21413 D59 0.17800 0.00034 0.00265 0.02214 0.02465 0.20264 D60 2.31366 0.00030 0.00245 0.02207 0.02438 2.33804 D61 -1.91719 0.00033 0.00244 0.02230 0.02460 -1.89259 Item Value Threshold Converged? Maximum Force 0.012985 0.000450 NO RMS Force 0.002469 0.000300 NO Maximum Displacement 0.637227 0.001800 NO RMS Displacement 0.149089 0.001200 NO Predicted change in Energy=-1.247057D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022388 -0.047959 -0.067330 2 8 0 -0.021786 -0.060349 1.353107 3 6 0 1.168587 -0.017295 2.037885 4 6 0 1.031965 -0.010952 3.432002 5 6 0 2.154861 0.034777 4.239881 6 6 0 3.443001 0.072862 3.688470 7 6 0 3.562644 0.064422 2.301980 8 6 0 2.436456 0.021818 1.479546 9 1 0 2.564848 0.023299 0.405717 10 1 0 4.545272 0.105804 1.856930 11 6 0 4.715940 0.059498 4.533795 12 6 0 4.615464 0.769156 5.895224 13 6 0 5.802670 0.540064 6.816565 14 6 0 5.623587 0.949539 8.259255 15 1 0 6.575940 0.901634 8.783724 16 1 0 5.202942 1.955911 8.328200 17 1 0 4.911442 0.272564 8.741494 18 8 0 6.836175 0.021272 6.439485 19 1 0 4.526874 1.851102 5.735095 20 1 0 3.719827 0.469985 6.442753 21 8 0 5.756404 0.638731 3.754844 22 1 0 6.562419 0.546740 4.285352 23 1 0 4.969391 -0.993824 4.729530 24 1 0 1.981533 0.038996 5.306222 25 8 0 -0.207432 -0.046413 4.003927 26 1 0 -0.860511 -0.063221 3.290525 27 1 0 -1.012426 -0.079348 -0.401442 28 1 0 0.498373 0.864234 -0.438133 29 1 0 0.556089 -0.921543 -0.452162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421177 0.000000 3 C 2.397216 1.373960 0.000000 4 C 3.642244 2.331231 1.400810 0.000000 5 C 4.806906 3.616671 2.413345 1.384072 0.000000 6 C 5.081458 4.180480 2.811675 2.426086 1.401716 7 C 4.261416 3.709995 2.409965 2.772538 2.395452 8 C 2.867999 2.462863 1.385916 2.405359 2.774691 9 H 2.587075 2.755943 2.148294 3.392537 3.856039 10 H 4.917611 4.597767 3.383769 3.851987 3.376028 11 C 6.573532 5.707643 4.338107 3.845853 2.578008 12 C 7.570738 6.543929 5.232449 4.417861 3.055166 13 C 9.008076 8.008380 6.679906 5.875245 4.494566 14 C 10.084663 8.976914 7.712796 6.731114 5.387412 15 H 11.054046 9.983460 8.694264 7.759471 6.398741 16 H 10.066705 8.945111 7.729011 6.725945 5.449394 17 H 10.079730 8.890211 7.683186 6.581902 5.283919 18 O 9.421842 8.538708 7.176148 6.537188 5.172343 19 H 7.587157 6.598922 5.332762 4.581033 3.340830 20 H 7.504698 6.339197 5.113621 4.064544 2.737000 21 O 6.925279 6.296391 4.942305 4.779816 3.683902 22 H 7.878547 7.233144 5.870490 5.623624 4.437425 23 H 6.955384 6.097824 4.758641 4.260626 3.036339 24 H 5.720216 4.432864 3.368393 2.101636 1.080345 25 O 4.077739 2.657350 2.399917 1.365453 2.375436 26 H 3.472021 2.111174 2.385049 1.898477 3.162808 27 H 1.087868 2.014986 3.272765 4.345056 5.620197 28 H 1.093688 2.081816 2.712370 4.003576 5.031478 29 H 1.093655 2.081968 2.719036 4.017756 5.048355 6 7 8 9 10 6 C 0.000000 7 C 1.391668 0.000000 8 C 2.427979 1.395174 0.000000 9 H 3.398540 2.143152 1.081479 0.000000 10 H 2.137902 1.079509 2.143963 2.456604 0.000000 11 C 1.528113 2.512193 3.811286 4.655055 2.682700 12 C 2.594082 3.810050 4.980442 5.907285 4.093016 13 C 3.946048 5.062156 6.331172 7.200660 5.134940 14 C 5.139610 6.365535 7.548703 8.478907 6.547092 15 H 6.038525 7.196797 8.441589 9.330131 7.262055 16 H 5.307576 6.525613 7.635327 8.570896 6.762600 17 H 5.265858 6.582547 7.676218 8.663361 6.896312 18 O 4.368566 5.276060 6.630122 7.392604 5.123982 19 H 2.919862 3.988514 5.081911 5.965960 4.252831 20 H 2.796500 4.163555 5.146000 6.162736 4.673731 21 O 2.382530 2.693182 4.071808 4.667059 2.313640 22 H 3.211168 3.628367 5.017136 5.595188 3.187560 23 H 2.133423 2.998637 4.243782 5.050914 3.104978 24 H 2.180403 3.395001 3.853661 4.935125 4.298237 25 O 3.665979 4.137920 3.656132 4.542854 5.217371 26 H 4.324014 4.534073 3.762562 4.479140 5.595199 27 H 6.049907 5.316054 3.929776 3.668642 6.001877 28 H 5.130882 4.187800 2.853651 2.385282 4.713801 29 H 5.144699 4.194854 2.856082 2.379873 4.722386 11 12 13 14 15 11 C 0.000000 12 C 1.538571 0.000000 13 C 2.573512 1.520134 0.000000 14 C 3.936375 2.576333 1.510330 0.000000 15 H 4.714944 3.493487 2.144387 1.088274 0.000000 16 H 4.269785 2.769998 2.156232 1.092922 1.790007 17 H 4.217624 2.904386 2.138036 1.094532 1.779906 18 O 2.851054 2.405640 1.216333 2.375629 2.517582 19 H 2.165344 1.097314 2.125101 2.896028 3.793982 20 H 2.192000 1.091539 2.117282 2.674687 3.718044 21 O 1.422969 2.428988 3.063659 4.517074 5.101999 22 H 1.925775 2.536097 2.642783 4.103116 4.512371 23 H 1.100925 2.142943 2.720823 4.082106 4.755024 24 H 2.841487 2.796006 4.139238 4.776405 5.826298 25 O 4.952936 5.244281 6.661547 7.287010 8.352209 26 H 5.714683 6.120753 7.562731 8.231494 9.295536 27 H 7.562409 8.487704 9.946297 10.959149 11.954619 28 H 6.569288 7.554528 8.992847 10.095526 11.044495 29 H 6.567082 7.721807 9.082802 10.250330 11.174264 16 17 18 19 20 16 H 0.000000 17 H 1.757681 0.000000 18 O 3.158722 3.011145 0.000000 19 H 2.681836 3.417325 3.029408 0.000000 20 H 2.821793 2.596755 3.148488 1.749168 0.000000 21 O 4.791332 5.070968 2.958793 2.627353 3.376533 22 H 4.492055 4.760053 2.234132 2.818965 3.569398 23 H 4.658960 4.207488 2.727498 3.049687 2.576680 24 H 4.815017 4.521064 4.985193 3.153795 2.121113 25 O 7.209770 6.982060 7.453115 5.386201 4.651656 26 H 8.137599 7.946148 8.316373 6.218076 5.585727 27 H 10.907783 10.899970 10.411961 8.489262 8.339004 28 H 10.008662 10.202491 9.390417 7.437168 7.607877 29 H 10.342521 10.242964 9.371402 7.857280 7.712680 21 22 23 24 25 21 O 0.000000 22 H 0.969309 0.000000 23 H 2.057824 2.260170 0.000000 24 H 4.125059 4.720646 3.213501 0.000000 25 O 6.008229 6.801611 5.312588 2.548496 0.000000 26 H 6.670225 7.514095 6.076555 3.485785 0.967336 27 H 7.975426 8.929519 7.933806 6.446335 4.478435 28 H 6.728952 7.693163 7.081463 5.989858 4.589046 29 H 6.868525 7.789473 6.806790 6.009452 4.604948 26 27 28 29 26 H 0.000000 27 H 3.695126 0.000000 28 H 4.075491 1.781631 0.000000 29 H 4.092820 1.781040 1.786765 0.000000 Stoichiometry C11H14O4 Framework group C1[X(C11H14O4)] Deg. of freedom 81 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 4.999841 -0.683477 0.161078 2 8 0 4.048276 0.365422 0.042426 3 6 0 2.717420 0.028497 -0.012963 4 6 0 1.848817 1.123433 -0.107361 5 6 0 0.480796 0.921845 -0.166827 6 6 0 -0.063155 -0.369679 -0.136951 7 6 0 0.812499 -1.447378 -0.044562 8 6 0 2.192711 -1.253847 0.019251 9 1 0 2.844652 -2.113184 0.097407 10 1 0 0.413482 -2.449756 -0.007631 11 6 0 -1.559852 -0.650555 -0.263966 12 6 0 -2.488535 0.415173 0.343465 13 6 0 -3.959044 0.242563 -0.000943 14 6 0 -4.863455 1.413025 0.304273 15 1 0 -5.905343 1.124430 0.179689 16 1 0 -4.691154 1.783211 1.318056 17 1 0 -4.632648 2.236136 -0.379259 18 8 0 -4.396347 -0.761971 -0.529283 19 1 0 -2.401531 0.391915 1.437077 20 1 0 -2.202023 1.423327 0.038515 21 8 0 -1.812409 -1.917788 0.332001 22 1 0 -2.750069 -2.101343 0.168712 23 1 0 -1.791961 -0.715804 -1.338166 24 1 0 -0.134221 1.807269 -0.236989 25 8 0 2.343418 2.395788 -0.138075 26 1 0 3.307019 2.338682 -0.075216 27 1 0 5.975322 -0.203146 0.195383 28 1 0 4.842022 -1.255710 1.079663 29 1 0 4.954685 -1.355240 -0.700767 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5416680 0.2515962 0.2197908 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 519 symmetry adapted cartesian basis functions of A symmetry. There are 489 symmetry adapted basis functions of A symmetry. 489 basis functions, 742 primitive gaussians, 519 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 973.0664774984 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 489 RedAO= T EigKep= 2.06D-06 NBF= 489 NBsUse= 487 1.00D-06 EigRej= 9.28D-07 NBFU= 487 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262020/Gau-377875.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999996 -0.000835 -0.000624 -0.002696 Ang= -0.33 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) = -728.713006201 A.U. after 13 cycles NFock= 13 Conv=0.82D-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 0.000008413 -0.000054829 -0.000162621 2 8 0.000292007 0.000117460 0.000011083 3 6 -0.000476165 0.000007527 -0.000148125 4 6 0.000322471 -0.000171497 -0.000267663 5 6 0.003378288 -0.000289604 0.000272431 6 6 -0.000831749 0.001495990 0.001237478 7 6 -0.000572020 0.000634960 -0.000694356 8 6 0.000283835 -0.000003502 0.000111076 9 1 0.000071113 -0.000071907 -0.000101434 10 1 0.000249132 -0.000007099 -0.000392779 11 6 -0.003506405 -0.002050305 0.001954674 12 6 -0.001491756 0.001008673 -0.003281807 13 6 0.001618983 -0.005116967 0.000291489 14 6 -0.000411775 0.001891578 0.000098288 15 1 -0.000035217 0.000029763 -0.000091780 16 1 -0.000052512 0.000112505 0.000475645 17 1 0.000074738 -0.000040989 -0.000106805 18 8 -0.002135106 0.003011205 -0.003485991 19 1 -0.000903618 -0.000217249 -0.000261064 20 1 -0.001502000 -0.000342580 0.000126033 21 8 0.005344230 0.000933086 0.004368816 22 1 -0.000254987 -0.001522636 -0.002438878 23 1 -0.000175002 0.000766130 0.000255599 24 1 0.000623446 -0.000189633 0.001923007 25 8 0.000095524 0.000177336 0.000267995 26 1 -0.000016879 -0.000099763 0.000017056 27 1 0.000011332 0.000010641 0.000002047 28 1 -0.000017174 -0.000005431 0.000011655 29 1 0.000008853 -0.000012861 0.000008931 ------------------------------------------------------------------- Cartesian Forces: Max 0.005344230 RMS 0.001423470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006540704 RMS 0.001648519 Search for a local minimum. Step number 3 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -7.94D-05 DEPred=-1.25D-03 R= 6.37D-02 Trust test= 6.37D-02 RLast= 6.10D-01 DXMaxT set to 1.50D-01 ITU= -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.00530 0.00607 0.00620 0.00877 Eigenvalues --- 0.01416 0.01491 0.01537 0.02040 0.02112 Eigenvalues --- 0.02139 0.02167 0.02171 0.02179 0.02188 Eigenvalues --- 0.02208 0.02226 0.02233 0.03916 0.04478 Eigenvalues --- 0.05190 0.05806 0.07196 0.07462 0.08396 Eigenvalues --- 0.09761 0.10107 0.10652 0.13035 0.15382 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16067 Eigenvalues --- 0.18723 0.21794 0.22308 0.23389 0.23567 Eigenvalues --- 0.24549 0.24906 0.24998 0.25000 0.25000 Eigenvalues --- 0.27367 0.29219 0.29844 0.31203 0.32735 Eigenvalues --- 0.33765 0.33983 0.34298 0.34374 0.34385 Eigenvalues --- 0.34408 0.34491 0.34999 0.35066 0.35227 Eigenvalues --- 0.35472 0.35822 0.37146 0.41960 0.42329 Eigenvalues --- 0.42358 0.43800 0.45907 0.47110 0.47605 Eigenvalues --- 0.48068 0.50291 0.52163 0.53813 0.53927 Eigenvalues --- 0.97385 RFO step: Lambda=-1.63010180D-03 EMin= 3.68675997D-03 Quartic linear search produced a step of -0.52738. Iteration 1 RMS(Cart)= 0.10978318 RMS(Int)= 0.00367841 Iteration 2 RMS(Cart)= 0.00596059 RMS(Int)= 0.00003143 Iteration 3 RMS(Cart)= 0.00001584 RMS(Int)= 0.00002940 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002940 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68564 0.00014 -0.00011 0.00018 0.00007 2.68570 R2 2.05577 -0.00001 -0.00002 0.00002 0.00000 2.05577 R3 2.06677 -0.00002 0.00002 -0.00003 -0.00001 2.06676 R4 2.06671 0.00001 0.00003 -0.00000 0.00003 2.06674 R5 2.59641 -0.00020 -0.00005 -0.00008 -0.00013 2.59628 R6 2.64715 0.00074 0.00014 0.00122 0.00136 2.64850 R7 2.61900 0.00042 -0.00041 0.00117 0.00075 2.61975 R8 2.61552 0.00003 0.00024 -0.00061 -0.00037 2.61514 R9 2.58033 0.00005 -0.00062 0.00068 0.00005 2.58038 R10 2.64886 -0.00352 0.00161 -0.00625 -0.00464 2.64422 R11 2.04156 0.00180 -0.00217 0.00575 0.00358 2.04514 R12 2.62987 0.00059 -0.00095 0.00146 0.00051 2.63038 R13 2.88771 -0.00400 0.00147 -0.00989 -0.00843 2.87929 R14 2.63650 -0.00036 0.00025 -0.00030 -0.00005 2.63644 R15 2.03998 0.00039 0.00147 -0.00126 0.00021 2.04019 R16 2.04370 0.00011 -0.00012 0.00027 0.00015 2.04385 R17 2.90748 -0.00505 0.00140 -0.00542 -0.00402 2.90345 R18 2.68902 0.00243 -0.00190 0.00443 0.00253 2.69155 R19 2.08045 -0.00073 -0.00110 0.00093 -0.00017 2.08028 R20 2.87264 -0.00243 -0.00276 0.00376 0.00100 2.87364 R21 2.07362 -0.00010 -0.00017 0.00028 0.00011 2.07374 R22 2.06271 0.00139 -0.00125 0.00428 0.00302 2.06573 R23 2.85411 0.00095 0.00049 -0.00030 0.00020 2.85431 R24 2.29854 -0.00202 -0.00019 -0.00004 -0.00023 2.29831 R25 2.05654 -0.00008 0.00006 -0.00013 -0.00007 2.05647 R26 2.06532 0.00015 0.00007 -0.00005 0.00002 2.06534 R27 2.06837 -0.00007 -0.00002 -0.00001 -0.00003 2.06834 R28 1.83173 -0.00140 -0.00047 0.00038 -0.00009 1.83164 R29 1.82800 0.00000 0.00004 -0.00009 -0.00005 1.82795 A1 1.85162 0.00000 -0.00004 0.00010 0.00006 1.85168 A2 1.93870 -0.00001 0.00005 -0.00008 -0.00004 1.93866 A3 1.93896 -0.00002 0.00002 -0.00006 -0.00004 1.93892 A4 1.91126 -0.00001 -0.00005 0.00004 -0.00001 1.91125 A5 1.91036 0.00001 -0.00006 0.00011 0.00005 1.91041 A6 1.91191 0.00002 0.00009 -0.00010 -0.00001 1.91190 A7 2.06115 -0.00003 0.00051 -0.00076 -0.00025 2.06090 A8 1.99507 0.00036 -0.00037 0.00075 0.00038 1.99545 A9 2.20518 -0.00034 -0.00004 -0.00107 -0.00111 2.20407 A10 2.08293 -0.00002 0.00042 0.00032 0.00073 2.08366 A11 2.09663 -0.00000 0.00028 -0.00058 -0.00030 2.09633 A12 2.10048 0.00040 -0.00125 0.00224 0.00098 2.10146 A13 2.08607 -0.00040 0.00097 -0.00165 -0.00068 2.08539 A14 2.11396 -0.00061 -0.00042 -0.00157 -0.00199 2.11197 A15 2.03320 0.00124 0.00178 0.00417 0.00594 2.03914 A16 2.13603 -0.00063 -0.00136 -0.00260 -0.00396 2.13207 A17 2.06095 0.00194 -0.00087 0.00588 0.00502 2.06597 A18 2.15037 -0.00638 0.00660 -0.02544 -0.01883 2.13154 A19 2.07083 0.00443 -0.00590 0.01954 0.01363 2.08446 A20 2.11540 -0.00100 0.00162 -0.00483 -0.00321 2.11219 A21 2.08146 0.00076 0.00031 0.00216 0.00246 2.08393 A22 2.08622 0.00024 -0.00196 0.00271 0.00075 2.08697 A23 2.09650 -0.00031 -0.00105 0.00078 -0.00026 2.09624 A24 2.10443 0.00021 0.00005 0.00031 0.00036 2.10479 A25 2.08225 0.00010 0.00100 -0.00109 -0.00010 2.08215 A26 2.01646 -0.00606 0.01129 -0.03691 -0.02560 1.99086 A27 1.87834 0.00506 -0.00282 0.01495 0.01211 1.89045 A28 1.87391 0.00118 0.00407 -0.00285 0.00121 1.87512 A29 1.92238 -0.00035 -0.00559 0.01258 0.00705 1.92943 A30 1.87445 0.00214 0.00059 0.00237 0.00302 1.87747 A31 1.89489 -0.00190 -0.00874 0.01186 0.00309 1.89798 A32 1.99961 -0.00654 -0.00916 0.01216 0.00303 2.00264 A33 1.90809 0.00173 -0.00033 0.00021 -0.00006 1.90803 A34 1.95091 0.00101 0.00380 -0.00881 -0.00503 1.94588 A35 1.87559 0.00139 -0.00216 0.00262 0.00052 1.87611 A36 1.87077 0.00380 0.00606 -0.00315 0.00289 1.87365 A37 1.85167 -0.00101 0.00235 -0.00383 -0.00149 1.85018 A38 2.03251 0.00159 0.00340 -0.00451 -0.00109 2.03142 A39 2.14121 -0.00511 -0.00648 0.00793 0.00146 2.14267 A40 2.10891 0.00356 0.00332 -0.00315 0.00019 2.10909 A41 1.92266 -0.00020 0.00020 -0.00061 -0.00041 1.92225 A42 1.93429 0.00077 0.00028 0.00031 0.00059 1.93487 A43 1.90744 -0.00026 -0.00021 0.00015 -0.00007 1.90737 A44 1.92511 -0.00023 -0.00015 0.00012 -0.00003 1.92508 A45 1.90691 0.00006 -0.00001 -0.00006 -0.00008 1.90683 A46 1.86640 -0.00015 -0.00013 0.00012 -0.00000 1.86639 A47 1.84396 0.00173 0.00017 0.00212 0.00229 1.84625 A48 1.88006 0.00005 0.00060 -0.00070 -0.00010 1.87996 D1 -3.13396 0.00000 -0.00008 0.00028 0.00020 -3.13375 D2 -1.05835 -0.00001 -0.00014 0.00034 0.00020 -1.05814 D3 1.07455 -0.00000 0.00001 0.00012 0.00013 1.07468 D4 3.12416 0.00009 -0.00075 0.00294 0.00218 3.12634 D5 -0.01464 0.00006 -0.00132 0.00236 0.00104 -0.01360 D6 -3.13836 0.00000 0.00061 -0.00070 -0.00008 -3.13844 D7 0.00041 -0.00002 0.00011 0.00012 0.00023 0.00063 D8 0.00065 0.00003 0.00113 -0.00016 0.00098 0.00163 D9 3.13942 0.00001 0.00063 0.00065 0.00128 3.14070 D10 3.14080 0.00000 0.00115 -0.00073 0.00043 3.14123 D11 0.00306 -0.00004 0.00056 -0.00136 -0.00080 0.00226 D12 0.00213 -0.00003 0.00057 -0.00134 -0.00076 0.00137 D13 -3.13561 -0.00007 -0.00003 -0.00197 -0.00200 -3.13761 D14 -0.00215 -0.00001 -0.00072 0.00095 0.00022 -0.00193 D15 3.13976 0.00007 -0.00112 0.00515 0.00402 -3.13941 D16 -3.14094 0.00001 -0.00022 0.00014 -0.00009 -3.14102 D17 0.00097 0.00009 -0.00062 0.00433 0.00371 0.00468 D18 -0.01051 0.00010 -0.00120 0.00300 0.00181 -0.00871 D19 3.12827 0.00008 -0.00170 0.00381 0.00211 3.13038 D20 0.00082 -0.00001 -0.00137 -0.00022 -0.00159 -0.00077 D21 -3.09114 -0.00007 0.00253 -0.00043 0.00204 -3.08910 D22 -3.14111 -0.00009 -0.00095 -0.00466 -0.00559 3.13649 D23 0.05012 -0.00015 0.00295 -0.00487 -0.00196 0.04816 D24 0.00200 0.00001 0.00310 -0.00131 0.00180 0.00381 D25 3.12828 0.00009 0.00080 0.00158 0.00241 3.13068 D26 3.09628 -0.00025 -0.00020 -0.00241 -0.00267 3.09361 D27 -0.06063 -0.00017 -0.00250 0.00049 -0.00206 -0.06270 D28 -0.57965 -0.00056 -0.02309 -0.04647 -0.06957 -0.64922 D29 -2.73543 0.00016 -0.02140 -0.04892 -0.07027 -2.80570 D30 1.51084 -0.00081 -0.01185 -0.06891 -0.08079 1.43006 D31 2.61184 -0.00055 -0.01933 -0.04631 -0.06565 2.54619 D32 0.45606 0.00017 -0.01764 -0.04875 -0.06636 0.38971 D33 -1.58085 -0.00080 -0.00809 -0.06874 -0.07687 -1.65772 D34 -0.00351 0.00001 -0.00274 0.00212 -0.00064 -0.00414 D35 3.13428 0.00005 -0.00216 0.00274 0.00058 3.13487 D36 -3.12974 -0.00007 -0.00046 -0.00078 -0.00126 -3.13100 D37 0.00805 -0.00003 0.00012 -0.00016 -0.00004 0.00801 D38 2.96552 0.00085 0.11263 0.04518 0.15782 3.12334 D39 -1.21168 -0.00052 0.10354 0.05699 0.16051 -1.05117 D40 0.83311 -0.00006 0.10853 0.04713 0.15565 0.98876 D41 -1.18522 0.00285 0.11265 0.04797 0.16064 -1.02459 D42 0.92076 0.00148 0.10356 0.05978 0.16333 1.08410 D43 2.96555 0.00194 0.10855 0.04991 0.15847 3.12402 D44 0.87533 0.00162 0.09955 0.07050 0.17007 1.04539 D45 2.98131 0.00025 0.09047 0.08230 0.17277 -3.12911 D46 -1.25708 0.00071 0.09545 0.07244 0.16790 -1.08918 D47 -3.05886 -0.00110 0.00316 0.00975 0.01291 -3.04594 D48 1.01221 0.00325 -0.00533 0.03738 0.03201 1.04422 D49 -1.03570 0.00198 0.00202 0.02042 0.02247 -1.01324 D50 -2.91167 -0.00066 -0.00227 -0.00712 -0.00950 -2.92118 D51 0.19435 0.00089 0.02340 0.00136 0.02481 0.21916 D52 1.24766 0.00038 0.00551 -0.01724 -0.01180 1.23587 D53 -1.92950 0.00192 0.03118 -0.00876 0.02252 -1.90698 D54 -0.73626 -0.00094 0.00093 -0.01257 -0.01172 -0.74798 D55 2.36975 0.00060 0.02660 -0.00409 0.02260 2.39235 D56 -2.97382 0.00059 0.01225 0.00553 0.01769 -2.95613 D57 -0.83842 0.00069 0.01239 0.00547 0.01777 -0.82065 D58 1.21413 0.00080 0.01227 0.00589 0.01807 1.23221 D59 0.20264 -0.00074 -0.01300 -0.00303 -0.01595 0.18670 D60 2.33804 -0.00064 -0.01286 -0.00309 -0.01586 2.32218 D61 -1.89259 -0.00053 -0.01298 -0.00267 -0.01556 -1.90815 Item Value Threshold Converged? Maximum Force 0.006541 0.000450 NO RMS Force 0.001649 0.000300 NO Maximum Displacement 0.491467 0.001800 NO RMS Displacement 0.110899 0.001200 NO Predicted change in Energy=-1.046776D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034824 0.051331 -0.065461 2 8 0 -0.012384 -0.017764 1.353285 3 6 0 1.176841 -0.007456 2.041193 4 6 0 1.038208 -0.059153 3.434889 5 6 0 2.160195 -0.051162 4.244946 6 6 0 3.445710 0.005842 3.695279 7 6 0 3.571145 0.053581 2.309827 8 6 0 2.445609 0.049574 1.485459 9 1 0 2.575185 0.093769 0.412598 10 1 0 4.554837 0.108135 1.868292 11 6 0 4.699581 -0.051652 4.559004 12 6 0 4.572174 0.689796 5.898658 13 6 0 5.806609 0.621138 6.784025 14 6 0 5.632812 1.073562 8.214591 15 1 0 6.602742 1.161707 8.700110 16 1 0 5.098435 2.025892 8.259397 17 1 0 5.024424 0.340883 8.754045 18 8 0 6.883961 0.225331 6.381753 19 1 0 4.361256 1.749767 5.708378 20 1 0 3.729115 0.315224 6.485087 21 8 0 5.788715 0.467343 3.801986 22 1 0 6.577629 0.332800 4.348778 23 1 0 4.897508 -1.111120 4.783049 24 1 0 1.991858 -0.094858 5.313120 25 8 0 -0.201560 -0.114729 4.004471 26 1 0 -0.854254 -0.101292 3.290677 27 1 0 -0.999400 0.038171 -0.402601 28 1 0 0.515751 0.975433 -0.398453 29 1 0 0.565410 -0.808591 -0.483941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421212 0.000000 3 C 2.397008 1.373893 0.000000 4 C 3.642998 2.332066 1.401527 0.000000 5 C 4.807007 3.617032 2.413591 1.383875 0.000000 6 C 5.077340 4.176591 2.807836 2.422415 1.399262 7 C 4.259995 3.709683 2.410100 2.773850 2.397174 8 C 2.866572 2.462465 1.386314 2.406839 2.776037 9 H 2.585300 2.755512 2.148938 3.394101 3.857475 10 H 4.916618 4.597890 3.384392 3.853425 3.377599 11 C 6.569340 5.699157 4.330244 3.830057 2.558733 12 C 7.521030 6.494554 5.185989 4.372642 3.016857 13 C 8.975168 7.985100 6.657652 5.866613 4.493912 14 C 10.046973 8.951913 7.689936 6.725992 5.392787 15 H 11.009347 9.956249 8.668825 7.757390 6.407478 16 H 9.941946 8.831273 7.627546 6.641440 5.391032 17 H 10.137240 8.959315 7.745167 6.659081 5.356256 18 O 9.407844 8.538394 7.173972 6.552692 5.191952 19 H 7.412146 6.420259 5.164937 4.414021 3.198382 20 H 7.525098 6.359646 5.134824 4.084709 2.759344 21 O 6.945320 6.315396 4.959356 4.793670 3.692049 22 H 7.897660 7.247355 5.882962 5.627966 4.435306 23 H 6.964555 6.088165 4.751759 4.221180 2.984283 24 H 5.725425 4.438832 3.373040 2.106769 1.082239 25 O 4.080171 2.659695 2.401240 1.365481 2.374817 26 H 3.475257 2.114050 2.386495 1.898416 3.162284 27 H 1.087868 2.015059 3.272650 4.345992 5.620562 28 H 1.093682 2.081815 2.712007 4.004727 5.031824 29 H 1.093670 2.081983 2.718818 4.017764 5.047714 6 7 8 9 10 6 C 0.000000 7 C 1.391938 0.000000 8 C 2.425989 1.395145 0.000000 9 H 3.397284 2.143135 1.081560 0.000000 10 H 2.139745 1.079620 2.144489 2.457289 0.000000 11 C 1.523652 2.518579 3.812783 4.661210 2.699336 12 C 2.567410 3.779754 4.940495 5.868566 4.072160 13 C 3.936087 5.033674 6.300620 7.163470 5.098485 14 C 5.132993 6.336961 7.515852 8.436833 6.509193 15 H 6.029197 7.159208 8.400583 9.276021 7.209555 16 H 5.257687 6.451357 7.538538 8.465940 6.694738 17 H 5.309963 6.612300 7.717998 8.697101 6.905671 18 O 4.368854 5.252127 6.610867 7.362993 5.080344 19 H 2.816392 3.879623 4.938968 5.829036 4.180753 20 H 2.821181 4.186432 5.168582 6.185121 4.694625 21 O 2.390406 2.704692 4.088666 4.685540 2.321780 22 H 3.216035 3.643382 5.035118 5.618737 3.208579 23 H 2.130390 3.038519 4.270026 5.093700 3.178021 24 H 2.177438 3.396462 3.857168 4.938721 4.298478 25 O 3.662338 4.139257 3.657857 4.544814 5.218835 26 H 4.320286 4.535439 3.764394 4.481343 5.596901 27 H 6.045881 5.314827 3.928484 3.666784 6.000950 28 H 5.126735 4.185692 2.851436 2.382520 4.712170 29 H 5.140556 4.193199 2.854843 2.378494 4.721113 11 12 13 14 15 11 C 0.000000 12 C 1.536441 0.000000 13 C 2.574661 1.520664 0.000000 14 C 3.937048 2.575999 1.510434 0.000000 15 H 4.716252 3.491997 2.144161 1.088239 0.000000 16 H 4.262415 2.763185 2.156749 1.092931 1.789968 17 H 4.225870 2.911959 2.138068 1.094516 1.779817 18 O 2.858436 2.406963 1.216213 2.375745 2.516081 19 H 2.163478 1.097375 2.125998 2.890538 3.784249 20 H 2.187738 1.093138 2.121067 2.681477 3.725667 21 O 1.424306 2.434234 2.986056 4.456780 5.013622 22 H 1.928488 2.559576 2.570611 4.047952 4.429651 23 H 1.100838 2.143297 2.798408 4.133883 4.839105 24 H 2.811107 2.759813 4.150727 4.800029 5.857552 25 O 4.932815 5.198437 6.660744 7.292259 8.365217 26 H 5.697033 6.072355 7.555956 8.228440 9.298598 27 H 7.556717 8.436405 9.915100 10.923107 11.912777 28 H 6.567778 7.495983 8.927860 10.018905 10.948516 29 H 6.564725 7.683547 9.074008 10.241363 11.165942 16 17 18 19 20 16 H 0.000000 17 H 1.757672 0.000000 18 O 3.155261 3.016455 0.000000 19 H 2.669714 3.420648 3.023472 0.000000 20 H 2.819503 2.612787 3.157818 1.749512 0.000000 21 O 4.772219 5.012287 2.813064 2.704918 3.385871 22 H 4.510822 4.671069 2.058732 2.961186 3.560640 23 H 4.686812 4.230039 2.878881 3.054255 2.509289 24 H 4.777964 4.607200 5.017686 3.028682 2.135353 25 O 7.125770 7.076507 7.481425 5.215260 4.667818 26 H 8.040372 8.037584 8.339149 6.039307 5.602232 27 H 10.777979 10.964591 10.402398 8.307241 8.359178 28 H 9.852046 10.222475 9.332092 7.258160 7.625267 29 H 10.248344 10.322039 9.387803 7.700549 7.735589 21 22 23 24 25 21 O 0.000000 22 H 0.969262 0.000000 23 H 2.061136 2.257500 0.000000 24 H 4.125012 4.705544 3.123550 0.000000 25 O 6.021894 6.802664 5.253520 2.554220 0.000000 26 H 6.686839 7.519368 6.027411 3.491514 0.967311 27 H 7.996328 8.948396 7.936332 6.452503 4.481318 28 H 6.760621 7.726289 7.099398 5.995539 4.592246 29 H 6.876052 7.797739 6.826403 6.012495 4.606032 26 27 28 29 26 H 0.000000 27 H 3.698759 0.000000 28 H 4.079942 1.781617 0.000000 29 H 4.094320 1.781083 1.786762 0.000000 Stoichiometry C11H14O4 Framework group C1[X(C11H14O4)] Deg. of freedom 81 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 4.980866 -0.703800 0.283943 2 8 0 4.042617 0.347811 0.100519 3 6 0 2.711913 0.018568 0.008836 4 6 0 1.855240 1.116118 -0.151709 5 6 0 0.488901 0.921344 -0.253152 6 6 0 -0.061870 -0.363883 -0.200462 7 6 0 0.798950 -1.446478 -0.044030 8 6 0 2.177372 -1.259411 0.062690 9 1 0 2.820018 -2.120008 0.189783 10 1 0 0.390994 -2.444651 0.008895 11 6 0 -1.554562 -0.613628 -0.376569 12 6 0 -2.449032 0.463147 0.256778 13 6 0 -3.941719 0.242093 0.068520 14 6 0 -4.841078 1.407031 0.408346 15 1 0 -5.881059 1.086738 0.419178 16 1 0 -4.567918 1.840961 1.373534 17 1 0 -4.713381 2.193268 -0.342313 18 8 0 -4.406097 -0.807483 -0.333871 19 1 0 -2.255617 0.507082 1.336080 20 1 0 -2.215120 1.457629 -0.132121 21 8 0 -1.860113 -1.896820 0.160743 22 1 0 -2.793294 -2.054756 -0.048301 23 1 0 -1.761951 -0.624235 -1.457643 24 1 0 -0.122670 1.805463 -0.377879 25 8 0 2.359249 2.384001 -0.206362 26 1 0 3.319776 2.323319 -0.109434 27 1 0 5.958483 -0.229677 0.338073 28 1 0 4.786378 -1.246795 1.213174 29 1 0 4.960232 -1.401032 -0.558408 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5493830 0.2525478 0.2206393 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 519 symmetry adapted cartesian basis functions of A symmetry. There are 489 symmetry adapted basis functions of A symmetry. 489 basis functions, 742 primitive gaussians, 519 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 974.6447896248 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 489 RedAO= T EigKep= 2.06D-06 NBF= 489 NBsUse= 487 1.00D-06 EigRej= 9.77D-07 NBFU= 487 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262020/Gau-377875.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999997 0.001751 -0.000240 0.001722 Ang= 0.28 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) = -728.714508871 A.U. after 13 cycles NFock= 13 Conv=0.39D-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 -0.000016372 -0.000056616 -0.000126457 2 8 0.000130454 0.000111111 0.000081037 3 6 -0.000205592 -0.000032064 -0.000070091 4 6 0.000102752 -0.000037522 -0.000117983 5 6 0.001108377 -0.000466736 0.000755763 6 6 0.000588407 0.000193932 -0.000629261 7 6 -0.000453260 0.000898642 0.000096009 8 6 -0.000083554 0.000030989 0.000219744 9 1 -0.000003758 -0.000017301 -0.000037807 10 1 0.000340786 -0.000075441 0.000010164 11 6 -0.000399249 -0.000880027 0.000556745 12 6 -0.000019995 0.000878743 -0.001305270 13 6 0.001019637 -0.000394031 -0.000517768 14 6 -0.000507658 0.000484686 0.000261142 15 1 -0.000006105 -0.000011370 -0.000037066 16 1 -0.000006330 0.000014190 0.000158485 17 1 0.000033828 0.000009328 0.000076554 18 8 -0.001448421 -0.000274662 -0.001591095 19 1 0.000160162 -0.000015274 0.000328637 20 1 -0.000715080 -0.000105435 -0.000402250 21 8 0.000225987 -0.000529972 0.001757357 22 1 -0.000278579 0.000147127 -0.000090646 23 1 0.000316212 0.000267939 0.000213189 24 1 0.000238085 -0.000183817 0.000394603 25 8 -0.000033916 0.000145093 -0.000022987 26 1 -0.000083749 -0.000100817 0.000010898 27 1 0.000007375 0.000007242 0.000012765 28 1 -0.000017162 -0.000004173 0.000005476 29 1 0.000006716 -0.000003765 0.000010113 ------------------------------------------------------------------- Cartesian Forces: Max 0.001757357 RMS 0.000472970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003976424 RMS 0.000745294 Search for a local minimum. Step number 4 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.50D-03 DEPred=-1.05D-03 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 5.27D-01 DXNew= 2.5227D-01 1.5806D+00 Trust test= 1.44D+00 RLast= 5.27D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00293 0.00444 0.00532 0.00620 0.00881 Eigenvalues --- 0.01416 0.01538 0.01769 0.02038 0.02111 Eigenvalues --- 0.02136 0.02166 0.02168 0.02179 0.02186 Eigenvalues --- 0.02204 0.02226 0.02232 0.03885 0.04692 Eigenvalues --- 0.05202 0.05811 0.07195 0.07461 0.08220 Eigenvalues --- 0.09742 0.10107 0.10652 0.13017 0.15073 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16087 Eigenvalues --- 0.18437 0.21865 0.22278 0.23378 0.23531 Eigenvalues --- 0.24539 0.24921 0.24997 0.25000 0.25000 Eigenvalues --- 0.26547 0.28412 0.29702 0.31205 0.31536 Eigenvalues --- 0.33659 0.33981 0.34271 0.34303 0.34374 Eigenvalues --- 0.34385 0.34472 0.34947 0.35002 0.35066 Eigenvalues --- 0.35653 0.35821 0.37211 0.42124 0.42329 Eigenvalues --- 0.42529 0.44221 0.45781 0.47305 0.47605 Eigenvalues --- 0.48055 0.50289 0.52138 0.53756 0.53928 Eigenvalues --- 0.97326 RFO step: Lambda=-7.09280419D-04 EMin= 2.93427373D-03 Quartic linear search produced a step of 0.12002. Iteration 1 RMS(Cart)= 0.09717933 RMS(Int)= 0.00212549 Iteration 2 RMS(Cart)= 0.00391009 RMS(Int)= 0.00001933 Iteration 3 RMS(Cart)= 0.00000575 RMS(Int)= 0.00001917 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001917 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68570 0.00009 0.00001 0.00034 0.00034 2.68605 R2 2.05577 -0.00001 0.00000 -0.00002 -0.00002 2.05575 R3 2.06676 -0.00001 -0.00000 -0.00006 -0.00006 2.06670 R4 2.06674 0.00000 0.00000 -0.00002 -0.00002 2.06672 R5 2.59628 -0.00009 -0.00002 -0.00015 -0.00017 2.59611 R6 2.64850 0.00014 0.00016 0.00023 0.00039 2.64890 R7 2.61975 0.00013 0.00009 0.00066 0.00075 2.62050 R8 2.61514 0.00015 -0.00004 0.00016 0.00012 2.61526 R9 2.58038 0.00010 0.00001 0.00071 0.00072 2.58110 R10 2.64422 -0.00087 -0.00056 -0.00325 -0.00380 2.64042 R11 2.04514 0.00036 0.00043 0.00268 0.00311 2.04825 R12 2.63038 -0.00033 0.00006 -0.00016 -0.00010 2.63028 R13 2.87929 -0.00166 -0.00101 -0.00676 -0.00777 2.87152 R14 2.63644 0.00003 -0.00001 -0.00009 -0.00010 2.63635 R15 2.04019 0.00030 0.00003 -0.00022 -0.00020 2.03999 R16 2.04385 0.00004 0.00002 0.00020 0.00022 2.04407 R17 2.90345 -0.00223 -0.00048 -0.00960 -0.01008 2.89337 R18 2.69155 -0.00107 0.00030 -0.00164 -0.00133 2.69021 R19 2.08028 -0.00016 -0.00002 0.00041 0.00039 2.08067 R20 2.87364 -0.00170 0.00012 -0.00404 -0.00392 2.86971 R21 2.07374 -0.00010 0.00001 -0.00021 -0.00020 2.07354 R22 2.06573 0.00037 0.00036 0.00208 0.00244 2.06817 R23 2.85431 0.00064 0.00002 0.00189 0.00191 2.85622 R24 2.29831 -0.00067 -0.00003 -0.00058 -0.00061 2.29770 R25 2.05647 -0.00002 -0.00001 -0.00012 -0.00013 2.05635 R26 2.06534 0.00002 0.00000 0.00000 0.00001 2.06535 R27 2.06834 0.00001 -0.00000 0.00006 0.00006 2.06840 R28 1.83164 -0.00030 -0.00001 -0.00019 -0.00020 1.83144 R29 1.82795 0.00005 -0.00001 0.00007 0.00006 1.82802 A1 1.85168 -0.00001 0.00001 -0.00008 -0.00008 1.85160 A2 1.93866 0.00000 -0.00000 -0.00003 -0.00003 1.93863 A3 1.93892 -0.00001 -0.00000 -0.00008 -0.00008 1.93884 A4 1.91125 -0.00000 -0.00000 -0.00001 -0.00001 1.91124 A5 1.91041 0.00002 0.00001 0.00016 0.00017 1.91058 A6 1.91190 0.00001 -0.00000 0.00004 0.00003 1.91193 A7 2.06090 0.00008 -0.00003 -0.00002 -0.00005 2.06084 A8 1.99545 0.00006 0.00005 0.00041 0.00045 1.99590 A9 2.20407 -0.00004 -0.00013 -0.00021 -0.00034 2.20373 A10 2.08366 -0.00002 0.00009 -0.00020 -0.00011 2.08355 A11 2.09633 -0.00008 -0.00004 -0.00044 -0.00047 2.09586 A12 2.10146 0.00003 0.00012 0.00100 0.00111 2.10258 A13 2.08539 0.00005 -0.00008 -0.00056 -0.00064 2.08475 A14 2.11197 -0.00026 -0.00024 -0.00096 -0.00120 2.11077 A15 2.03914 0.00043 0.00071 0.00062 0.00132 2.04046 A16 2.13207 -0.00017 -0.00048 0.00031 -0.00017 2.13190 A17 2.06597 0.00077 0.00060 0.00368 0.00428 2.07025 A18 2.13154 -0.00281 -0.00226 -0.01677 -0.01904 2.11250 A19 2.08446 0.00204 0.00164 0.01330 0.01493 2.09939 A20 2.11219 -0.00042 -0.00039 -0.00330 -0.00368 2.10851 A21 2.08393 0.00006 0.00030 -0.00054 -0.00025 2.08368 A22 2.08697 0.00037 0.00009 0.00387 0.00396 2.09093 A23 2.09624 0.00002 -0.00003 0.00121 0.00118 2.09742 A24 2.10479 -0.00002 0.00004 -0.00030 -0.00025 2.10454 A25 2.08215 0.00000 -0.00001 -0.00091 -0.00092 2.08123 A26 1.99086 -0.00147 -0.00307 -0.01477 -0.01782 1.97304 A27 1.89045 0.00190 0.00145 0.01093 0.01229 1.90274 A28 1.87512 0.00031 0.00015 0.00538 0.00549 1.88061 A29 1.92943 -0.00119 0.00085 -0.00660 -0.00572 1.92371 A30 1.87747 0.00084 0.00036 0.00529 0.00567 1.88315 A31 1.89798 -0.00035 0.00037 0.00051 0.00083 1.89881 A32 2.00264 -0.00398 0.00036 -0.01470 -0.01434 1.98831 A33 1.90803 0.00126 -0.00001 0.00491 0.00489 1.91292 A34 1.94588 0.00067 -0.00060 0.00106 0.00047 1.94635 A35 1.87611 0.00089 0.00006 0.00101 0.00107 1.87718 A36 1.87365 0.00195 0.00035 0.00738 0.00771 1.88137 A37 1.85018 -0.00056 -0.00018 0.00148 0.00128 1.85147 A38 2.03142 0.00089 -0.00013 0.00135 0.00118 2.03260 A39 2.14267 -0.00281 0.00018 -0.00726 -0.00712 2.13555 A40 2.10909 0.00192 0.00002 0.00590 0.00589 2.11498 A41 1.92225 -0.00012 -0.00005 -0.00118 -0.00122 1.92103 A42 1.93487 0.00024 0.00007 0.00159 0.00166 1.93653 A43 1.90737 0.00008 -0.00001 0.00078 0.00077 1.90814 A44 1.92508 -0.00006 -0.00000 -0.00030 -0.00031 1.92477 A45 1.90683 -0.00004 -0.00001 -0.00067 -0.00068 1.90615 A46 1.86639 -0.00010 -0.00000 -0.00019 -0.00019 1.86620 A47 1.84625 -0.00006 0.00027 -0.00099 -0.00071 1.84553 A48 1.87996 0.00014 -0.00001 0.00047 0.00046 1.88042 D1 -3.13375 -0.00000 0.00002 -0.00027 -0.00024 -3.13399 D2 -1.05814 -0.00001 0.00002 -0.00034 -0.00032 -1.05846 D3 1.07468 -0.00000 0.00002 -0.00037 -0.00035 1.07433 D4 3.12634 0.00007 0.00026 0.00548 0.00574 3.13208 D5 -0.01360 0.00007 0.00012 0.00460 0.00472 -0.00888 D6 -3.13844 0.00000 -0.00001 -0.00032 -0.00033 -3.13877 D7 0.00063 -0.00001 0.00003 0.00000 0.00003 0.00066 D8 0.00163 0.00001 0.00012 0.00050 0.00061 0.00224 D9 3.14070 -0.00000 0.00015 0.00082 0.00098 -3.14151 D10 3.14123 0.00000 0.00005 0.00022 0.00027 3.14150 D11 0.00226 -0.00002 -0.00010 -0.00103 -0.00112 0.00114 D12 0.00137 -0.00001 -0.00009 -0.00070 -0.00080 0.00057 D13 -3.13761 -0.00002 -0.00024 -0.00195 -0.00219 -3.13980 D14 -0.00193 -0.00001 0.00003 -0.00035 -0.00032 -0.00225 D15 -3.13941 0.00004 0.00048 0.00644 0.00694 -3.13247 D16 -3.14102 -0.00000 -0.00001 -0.00067 -0.00068 3.14148 D17 0.00468 0.00004 0.00045 0.00612 0.00658 0.01126 D18 -0.00871 0.00009 0.00022 0.00577 0.00598 -0.00273 D19 3.13038 0.00008 0.00025 0.00609 0.00634 3.13672 D20 -0.00077 0.00001 -0.00019 0.00040 0.00021 -0.00056 D21 -3.08910 -0.00014 0.00025 -0.00443 -0.00416 -3.09326 D22 3.13649 -0.00004 -0.00067 -0.00676 -0.00744 3.12905 D23 0.04816 -0.00019 -0.00024 -0.01160 -0.01181 0.03635 D24 0.00381 -0.00001 0.00022 -0.00061 -0.00040 0.00340 D25 3.13068 0.00004 0.00029 0.00186 0.00213 3.13281 D26 3.09361 -0.00001 -0.00032 0.00315 0.00287 3.09648 D27 -0.06270 0.00004 -0.00025 0.00562 0.00540 -0.05730 D28 -0.64922 -0.00095 -0.00835 -0.11496 -0.12335 -0.77257 D29 -2.80570 0.00017 -0.00843 -0.10442 -0.11280 -2.91850 D30 1.43006 -0.00058 -0.00970 -0.11363 -0.12336 1.30670 D31 2.54619 -0.00107 -0.00788 -0.11955 -0.12745 2.41873 D32 0.38971 0.00006 -0.00796 -0.10900 -0.11690 0.27280 D33 -1.65772 -0.00069 -0.00923 -0.11821 -0.12746 -1.78519 D34 -0.00414 0.00001 -0.00008 0.00078 0.00071 -0.00343 D35 3.13487 0.00002 0.00007 0.00202 0.00209 3.13695 D36 -3.13100 -0.00004 -0.00015 -0.00166 -0.00180 -3.13279 D37 0.00801 -0.00003 -0.00000 -0.00042 -0.00042 0.00759 D38 3.12334 0.00008 0.01894 -0.01152 0.00739 3.13073 D39 -1.05117 -0.00054 0.01926 -0.01659 0.00264 -1.04853 D40 0.98876 -0.00005 0.01868 -0.01110 0.00754 0.99630 D41 -1.02459 0.00059 0.01928 -0.01295 0.00638 -1.01821 D42 1.08410 -0.00003 0.01960 -0.01801 0.00162 1.08572 D43 3.12402 0.00047 0.01902 -0.01252 0.00653 3.13055 D44 1.04539 0.00001 0.02041 -0.01288 0.00753 1.05293 D45 -3.12911 -0.00061 0.02073 -0.01795 0.00278 -3.12633 D46 -1.08918 -0.00012 0.02015 -0.01246 0.00768 -1.08150 D47 -3.04594 -0.00093 0.00155 -0.01296 -0.01144 -3.05739 D48 1.04422 0.00041 0.00384 0.00254 0.00641 1.05063 D49 -1.01324 0.00029 0.00270 -0.00036 0.00234 -1.01090 D50 -2.92118 -0.00013 -0.00114 -0.02782 -0.02897 -2.95014 D51 0.21916 -0.00010 0.00298 -0.04157 -0.03855 0.18061 D52 1.23587 0.00020 -0.00142 -0.02522 -0.02665 1.20921 D53 -1.90698 0.00023 0.00270 -0.03896 -0.03624 -1.94322 D54 -0.74798 -0.00052 -0.00141 -0.03096 -0.03240 -0.78038 D55 2.39235 -0.00049 0.00271 -0.04470 -0.04198 2.35037 D56 -2.95613 0.00000 0.00212 -0.00432 -0.00222 -2.95835 D57 -0.82065 0.00001 0.00213 -0.00444 -0.00233 -0.82298 D58 1.23221 0.00008 0.00217 -0.00326 -0.00111 1.23110 D59 0.18670 -0.00002 -0.00191 0.00914 0.00725 0.19395 D60 2.32218 -0.00002 -0.00190 0.00903 0.00714 2.32932 D61 -1.90815 0.00005 -0.00187 0.01021 0.00836 -1.89979 Item Value Threshold Converged? Maximum Force 0.003976 0.000450 NO RMS Force 0.000745 0.000300 NO Maximum Displacement 0.350728 0.001800 NO RMS Displacement 0.097152 0.001200 NO Predicted change in Energy=-4.205906D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.039268 0.133738 -0.048816 2 8 0 -0.004761 -0.012612 1.364338 3 6 0 1.184752 -0.013817 2.051649 4 6 0 1.049983 -0.150676 3.440162 5 6 0 2.173395 -0.163268 4.248287 6 6 0 3.453397 -0.043579 3.700951 7 6 0 3.578685 0.088541 2.321026 8 6 0 2.451210 0.105551 1.499567 9 1 0 2.577654 0.213794 0.430774 10 1 0 4.561282 0.190104 1.885664 11 6 0 4.691216 -0.119587 4.579035 12 6 0 4.561018 0.692975 5.870188 13 6 0 5.781947 0.618848 6.770159 14 6 0 5.625867 1.180807 8.164545 15 1 0 6.596724 1.245898 8.651700 16 1 0 5.148322 2.163552 8.138714 17 1 0 4.973032 0.524549 8.748640 18 8 0 6.831270 0.125615 6.404054 19 1 0 4.394218 1.749426 5.625048 20 1 0 3.693045 0.377308 6.457345 21 8 0 5.818652 0.322805 3.830828 22 1 0 6.586751 0.182261 4.404875 23 1 0 4.841519 -1.174369 4.856772 24 1 0 2.010209 -0.280455 5.313391 25 8 0 -0.186713 -0.269975 4.007549 26 1 0 -0.841724 -0.236196 3.296511 27 1 0 -0.994843 0.116298 -0.386077 28 1 0 0.499594 1.084647 -0.331559 29 1 0 0.587967 -0.690681 -0.512881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421394 0.000000 3 C 2.397052 1.373805 0.000000 4 C 3.643543 2.332508 1.401735 0.000000 5 C 4.807058 3.617212 2.413497 1.383936 0.000000 6 C 5.074295 4.173677 2.804966 2.419893 1.397249 7 C 4.259774 3.710333 2.411215 2.775612 2.398454 8 C 2.866312 2.462528 1.386708 2.407280 2.775771 9 H 2.584535 2.755299 2.149237 3.394559 3.857331 10 H 4.918740 4.600176 3.386752 3.855102 3.377700 11 C 6.566719 5.691918 4.323674 3.815308 2.539828 12 C 7.469510 6.453440 5.145869 4.352487 3.010724 13 C 8.928164 7.944031 6.618066 5.837168 4.471374 14 C 9.988280 8.909043 7.649714 6.710541 5.391027 15 H 10.951535 9.913078 8.627688 7.738016 6.398565 16 H 9.861958 8.785336 7.583086 6.650446 5.422149 17 H 10.094057 8.921596 7.713014 6.635222 5.344552 18 O 9.368612 8.494067 7.130641 6.502636 5.140679 19 H 7.332719 6.372555 5.116531 4.423576 3.238198 20 H 7.465892 6.305912 5.084749 4.045731 2.735232 21 O 6.963380 6.333105 4.975120 4.808015 3.701139 22 H 7.918791 7.261603 5.895567 5.630037 4.429629 23 H 6.988387 6.085492 4.752636 4.174983 2.917442 24 H 5.727951 4.441493 3.375120 2.108996 1.083886 25 O 4.082664 2.661936 2.402514 1.365861 2.374753 26 H 3.479110 2.117496 2.388668 1.899080 3.162616 27 H 1.087858 2.015151 3.272625 4.346573 5.620785 28 H 1.093651 2.081927 2.712148 4.006848 5.033279 29 H 1.093661 2.082079 2.718659 4.016418 5.045836 6 7 8 9 10 6 C 0.000000 7 C 1.391885 0.000000 8 C 2.423368 1.395094 0.000000 9 H 3.395176 2.142616 1.081676 0.000000 10 H 2.139458 1.079514 2.146771 2.460090 0.000000 11 C 1.519541 2.525796 3.814635 4.667585 2.714228 12 C 2.544588 3.731872 4.888629 5.809524 4.016131 13 C 3.909091 4.993032 6.255911 7.114728 5.052933 14 C 5.112966 6.287345 7.460333 8.368866 6.445089 15 H 6.004430 7.108127 8.344980 9.208788 7.144016 16 H 5.238124 6.372984 7.455740 8.355969 6.583293 17 H 5.302001 6.591549 7.686625 8.661483 6.883445 18 O 4.329598 5.220326 6.575662 7.333560 5.056961 19 H 2.793235 3.786845 4.847392 5.713016 4.054921 20 H 2.798622 4.147963 5.118161 6.131100 4.657160 21 O 2.396984 2.711426 4.101420 4.698544 2.319968 22 H 3.219382 3.660556 5.054642 5.645115 3.232493 23 H 2.131078 3.101564 4.315392 5.161544 3.281433 24 H 2.176894 3.398606 3.858592 4.940265 4.298687 25 O 3.660008 4.141391 3.659184 4.546325 5.220873 26 H 4.318418 4.538396 3.766857 4.484092 5.600418 27 H 6.042864 5.314729 3.928237 3.665991 6.003064 28 H 5.124352 4.184405 2.849641 2.378628 4.713130 29 H 5.136712 4.193162 2.855802 2.380633 4.723985 11 12 13 14 15 11 C 0.000000 12 C 1.531107 0.000000 13 C 2.556561 1.518588 0.000000 14 C 3.926892 2.576035 1.511447 0.000000 15 H 4.699161 3.490936 2.144120 1.088173 0.000000 16 H 4.253586 2.766538 2.158827 1.092934 1.789724 17 H 4.228468 2.912663 2.139538 1.094548 1.779359 18 O 2.823234 2.400199 1.215891 2.380285 2.522292 19 H 2.162305 1.097272 2.124918 2.879120 3.776929 20 H 2.184330 1.094429 2.125959 2.701100 3.741790 21 O 1.423599 2.424388 2.954430 4.422040 4.969739 22 H 1.927302 2.551777 2.536313 4.006933 4.378007 23 H 1.101042 2.143051 2.785871 4.135627 4.831140 24 H 2.784414 2.786435 4.142092 4.830875 5.874537 25 O 4.913594 5.190150 6.636786 7.291878 8.359488 26 H 5.680836 6.056137 7.527971 8.217992 9.284674 27 H 7.552433 8.386955 9.868594 10.866468 11.857036 28 H 6.567634 7.423628 8.863105 9.923292 10.858175 29 H 6.564328 7.644816 9.040739 10.206891 11.128569 16 17 18 19 20 16 H 0.000000 17 H 1.757574 0.000000 18 O 3.161416 3.018158 0.000000 19 H 2.656819 3.404728 3.030320 0.000000 20 H 2.852280 2.628703 3.148753 1.751305 0.000000 21 O 4.732396 4.994061 2.772323 2.698793 3.379314 22 H 4.464991 4.646455 2.014874 2.958383 3.553056 23 H 4.691160 4.248558 2.836044 3.055962 2.507693 24 H 4.878870 4.607308 4.959544 3.146593 2.138509 25 O 7.172948 7.052105 7.426427 5.261104 4.633897 26 H 8.067612 8.007236 8.286288 6.064641 5.561600 27 H 10.705223 10.919031 10.361179 8.236669 8.299208 28 H 9.722152 10.137819 9.293996 7.147811 7.535760 29 H 10.187913 10.318979 9.353564 7.623375 7.704944 21 22 23 24 25 21 O 0.000000 22 H 0.969154 0.000000 23 H 2.061281 2.256211 0.000000 24 H 4.131120 4.688736 3.003981 0.000000 25 O 6.037137 6.800162 5.179018 2.555739 0.000000 26 H 6.705116 7.522354 5.967733 3.493320 0.967344 27 H 8.015525 8.968731 7.950875 6.455361 4.483997 28 H 6.796929 7.765410 7.132619 6.000910 4.597160 29 H 6.874229 7.805880 6.867302 6.011364 4.605584 26 27 28 29 26 H 0.000000 27 H 3.702587 0.000000 28 H 4.087377 1.781577 0.000000 29 H 4.094146 1.781174 1.786750 0.000000 Stoichiometry C11H14O4 Framework group C1[X(C11H14O4)] Deg. of freedom 81 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 4.959526 -0.705316 0.374475 2 8 0 4.030396 0.341773 0.128139 3 6 0 2.700218 0.014602 0.023618 4 6 0 1.852647 1.106902 -0.207395 5 6 0 0.487858 0.912408 -0.329052 6 6 0 -0.067463 -0.365732 -0.227634 7 6 0 0.781417 -1.445375 -0.001540 8 6 0 2.157951 -1.257597 0.125669 9 1 0 2.793757 -2.114035 0.305356 10 1 0 0.364788 -2.437302 0.087065 11 6 0 -1.557611 -0.590261 -0.422693 12 6 0 -2.419890 0.448857 0.299108 13 6 0 -3.913093 0.251850 0.105095 14 6 0 -4.807092 1.378029 0.570882 15 1 0 -5.847396 1.059141 0.556763 16 1 0 -4.526426 1.710785 1.573382 17 1 0 -4.684632 2.237274 -0.096003 18 8 0 -4.376338 -0.748952 -0.406950 19 1 0 -2.218220 0.409901 1.376984 20 1 0 -2.172669 1.466440 -0.018982 21 8 0 -1.891369 -1.900900 0.021678 22 1 0 -2.828416 -2.021164 -0.194515 23 1 0 -1.769976 -0.516331 -1.500528 24 1 0 -0.118197 1.791417 -0.515731 25 8 0 2.362928 2.369552 -0.311825 26 1 0 3.321630 2.310433 -0.197154 27 1 0 5.938268 -0.233478 0.428042 28 1 0 4.743950 -1.207612 1.321732 29 1 0 4.951801 -1.437446 -0.437941 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5392950 0.2540073 0.2229516 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 519 symmetry adapted cartesian basis functions of A symmetry. There are 489 symmetry adapted basis functions of A symmetry. 489 basis functions, 742 primitive gaussians, 519 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 976.3529892541 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 489 RedAO= T EigKep= 1.06D-06 NBF= 489 NBsUse= 488 1.00D-06 EigRej= 7.34D-07 NBFU= 488 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262020/Gau-377875.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999992 -0.003854 -0.000062 0.001312 Ang= -0.47 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) = -728.715098466 A.U. after 13 cycles NFock= 13 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 -0.000025742 -0.000070389 0.000009105 2 8 0.000005859 0.000094721 -0.000010528 3 6 0.000344931 -0.000007220 -0.000267869 4 6 -0.000068967 0.000079123 0.000546444 5 6 -0.001431068 -0.001026166 0.000710447 6 6 0.001602665 -0.000188185 -0.002136208 7 6 -0.000435272 0.000896751 0.001473410 8 6 -0.000504840 0.000111900 -0.000277576 9 1 -0.000109784 0.000013038 -0.000005524 10 1 0.000376073 -0.000213931 -0.000097734 11 6 0.000447646 -0.000762581 -0.000956625 12 6 0.000721710 0.001277513 0.001171258 13 6 -0.000955473 -0.000721081 0.001288939 14 6 0.000462088 0.000342250 -0.000112457 15 1 0.000056672 0.000047681 0.000184517 16 1 0.000050170 -0.000063769 -0.000054302 17 1 0.000076944 -0.000073617 -0.000115438 18 8 0.000233341 0.000321977 0.000207377 19 1 -0.000105564 -0.000210870 -0.000030301 20 1 0.000271225 0.000508892 -0.000317050 21 8 -0.001053707 -0.000579388 -0.000364037 22 1 -0.000487816 -0.000244882 -0.000120878 23 1 0.000092062 0.000555121 0.000172073 24 1 0.000359538 -0.000130357 -0.000579372 25 8 0.000090498 0.000099234 -0.000362425 26 1 -0.000021675 -0.000067973 0.000012814 27 1 0.000001975 0.000002799 0.000015406 28 1 -0.000017396 0.000011609 -0.000000956 29 1 0.000023907 -0.000002200 0.000017492 ------------------------------------------------------------------- Cartesian Forces: Max 0.002136208 RMS 0.000560229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002562711 RMS 0.000426906 Search for a local minimum. Step number 5 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 4 5 DE= -5.90D-04 DEPred=-4.21D-04 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 3.15D-01 DXNew= 4.2426D-01 9.4613D-01 Trust test= 1.40D+00 RLast= 3.15D-01 DXMaxT set to 4.24D-01 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00095 0.00363 0.00533 0.00620 0.00927 Eigenvalues --- 0.01416 0.01540 0.01838 0.02037 0.02109 Eigenvalues --- 0.02134 0.02164 0.02168 0.02179 0.02184 Eigenvalues --- 0.02207 0.02229 0.02232 0.03985 0.04759 Eigenvalues --- 0.05342 0.05999 0.07195 0.07455 0.08230 Eigenvalues --- 0.09619 0.10108 0.10653 0.12970 0.15119 Eigenvalues --- 0.15963 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16005 0.16020 0.16089 Eigenvalues --- 0.18610 0.21840 0.22468 0.23391 0.23862 Eigenvalues --- 0.24517 0.24738 0.24994 0.25000 0.25016 Eigenvalues --- 0.26448 0.29651 0.30152 0.31207 0.32825 Eigenvalues --- 0.33952 0.34007 0.34300 0.34374 0.34385 Eigenvalues --- 0.34469 0.34736 0.35003 0.35066 0.35437 Eigenvalues --- 0.35821 0.37188 0.42019 0.42318 0.42433 Eigenvalues --- 0.43819 0.45109 0.46448 0.47313 0.47993 Eigenvalues --- 0.50286 0.52125 0.53788 0.53928 0.63040 Eigenvalues --- 0.97498 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-1.25730023D-03. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 Iteration 1 RMS(Cart)= 0.18258405 RMS(Int)= 0.04886002 Iteration 2 RMS(Cart)= 0.14251926 RMS(Int)= 0.00764979 Iteration 3 RMS(Cart)= 0.02269604 RMS(Int)= 0.00019921 Iteration 4 RMS(Cart)= 0.00020752 RMS(Int)= 0.00016942 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00016942 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68605 -0.00005 0.00069 0.00006 0.00075 2.68679 R2 2.05575 -0.00001 -0.00004 -0.00002 -0.00005 2.05570 R3 2.06670 0.00000 -0.00012 -0.00002 -0.00014 2.06656 R4 2.06672 0.00001 -0.00003 -0.00001 -0.00004 2.06668 R5 2.59611 -0.00000 -0.00033 -0.00006 -0.00039 2.59573 R6 2.64890 0.00012 0.00078 0.00058 0.00135 2.65025 R7 2.62050 -0.00033 0.00149 -0.00047 0.00100 2.62150 R8 2.61526 -0.00006 0.00023 -0.00035 -0.00011 2.61515 R9 2.58110 -0.00021 0.00144 0.00018 0.00162 2.58272 R10 2.64042 0.00113 -0.00761 0.00045 -0.00714 2.63328 R11 2.04825 -0.00061 0.00622 0.00088 0.00711 2.05536 R12 2.63028 -0.00092 -0.00020 -0.00185 -0.00204 2.62824 R13 2.87152 0.00038 -0.01554 -0.00252 -0.01806 2.85345 R14 2.63635 0.00048 -0.00019 0.00114 0.00094 2.63729 R15 2.03999 0.00036 -0.00040 0.00010 -0.00029 2.03969 R16 2.04407 -0.00001 0.00044 0.00019 0.00062 2.04469 R17 2.89337 0.00256 -0.02016 0.00811 -0.01205 2.88132 R18 2.69021 -0.00122 -0.00267 -0.00155 -0.00422 2.68600 R19 2.08067 -0.00048 0.00077 -0.00142 -0.00065 2.08002 R20 2.86971 0.00078 -0.00785 0.00496 -0.00289 2.86683 R21 2.07354 -0.00018 -0.00039 -0.00077 -0.00116 2.07238 R22 2.06817 -0.00053 0.00488 -0.00020 0.00468 2.07285 R23 2.85622 -0.00006 0.00383 -0.00001 0.00382 2.86004 R24 2.29770 0.00001 -0.00122 -0.00029 -0.00151 2.29619 R25 2.05635 0.00014 -0.00025 0.00050 0.00025 2.05660 R26 2.06535 -0.00008 0.00001 -0.00035 -0.00033 2.06501 R27 2.06840 -0.00006 0.00012 -0.00032 -0.00020 2.06820 R28 1.83144 -0.00042 -0.00041 -0.00136 -0.00177 1.82966 R29 1.82802 0.00000 0.00013 -0.00003 0.00010 1.82811 A1 1.85160 -0.00002 -0.00016 -0.00014 -0.00029 1.85131 A2 1.93863 0.00001 -0.00007 -0.00003 -0.00009 1.93854 A3 1.93884 -0.00002 -0.00016 -0.00027 -0.00043 1.93841 A4 1.91124 -0.00000 -0.00002 -0.00003 -0.00005 1.91119 A5 1.91058 0.00003 0.00034 0.00041 0.00075 1.91133 A6 1.91193 0.00001 0.00007 0.00005 0.00012 1.91205 A7 2.06084 0.00006 -0.00011 -0.00021 -0.00031 2.06053 A8 1.99590 -0.00013 0.00090 -0.00006 0.00085 1.99675 A9 2.20373 0.00001 -0.00068 -0.00011 -0.00078 2.20295 A10 2.08355 0.00012 -0.00022 0.00017 -0.00007 2.08348 A11 2.09586 -0.00008 -0.00094 -0.00065 -0.00157 2.09428 A12 2.10258 -0.00030 0.00222 -0.00021 0.00201 2.10458 A13 2.08475 0.00038 -0.00128 0.00086 -0.00043 2.08432 A14 2.11077 -0.00006 -0.00240 -0.00026 -0.00269 2.10808 A15 2.04046 0.00030 0.00264 0.00134 0.00387 2.04433 A16 2.13190 -0.00024 -0.00034 -0.00115 -0.00159 2.13031 A17 2.07025 -0.00016 0.00857 0.00155 0.01014 2.08039 A18 2.11250 0.00000 -0.03808 -0.01324 -0.05140 2.06110 A19 2.09939 0.00016 0.02986 0.01198 0.04179 2.14118 A20 2.10851 0.00022 -0.00737 -0.00151 -0.00886 2.09965 A21 2.08368 -0.00019 -0.00050 -0.00143 -0.00196 2.08172 A22 2.09093 -0.00003 0.00792 0.00299 0.01088 2.10181 A23 2.09742 -0.00004 0.00236 0.00069 0.00304 2.10046 A24 2.10454 -0.00009 -0.00051 -0.00081 -0.00132 2.10321 A25 2.08123 0.00013 -0.00185 0.00012 -0.00172 2.07950 A26 1.97304 0.00070 -0.03565 -0.01092 -0.04645 1.92659 A27 1.90274 -0.00110 0.02458 -0.00257 0.02141 1.92415 A28 1.88061 0.00001 0.01098 -0.00046 0.01053 1.89114 A29 1.92371 0.00050 -0.01144 0.00806 -0.00325 1.92046 A30 1.88315 -0.00009 0.01134 0.00647 0.01795 1.90110 A31 1.89881 -0.00004 0.00167 -0.00039 0.00098 1.89980 A32 1.98831 0.00161 -0.02867 0.01516 -0.01350 1.97481 A33 1.91292 -0.00061 0.00978 -0.00385 0.00594 1.91886 A34 1.94635 -0.00025 0.00094 -0.00299 -0.00200 1.94434 A35 1.87718 -0.00020 0.00215 0.00376 0.00591 1.88309 A36 1.88137 -0.00072 0.01543 -0.00563 0.00974 1.89111 A37 1.85147 0.00007 0.00257 -0.00782 -0.00531 1.84616 A38 2.03260 0.00049 0.00236 0.00130 0.00292 2.03552 A39 2.13555 0.00015 -0.01424 0.00321 -0.01175 2.12380 A40 2.11498 -0.00063 0.01178 -0.00366 0.00736 2.12234 A41 1.92103 0.00026 -0.00245 0.00209 -0.00036 1.92067 A42 1.93653 -0.00008 0.00331 0.00033 0.00364 1.94017 A43 1.90814 -0.00022 0.00153 -0.00264 -0.00111 1.90703 A44 1.92477 -0.00004 -0.00062 -0.00005 -0.00066 1.92410 A45 1.90615 -0.00003 -0.00136 -0.00071 -0.00207 1.90408 A46 1.86620 0.00012 -0.00039 0.00087 0.00048 1.86668 A47 1.84553 -0.00054 -0.00143 -0.00354 -0.00497 1.84057 A48 1.88042 0.00006 0.00092 -0.00001 0.00091 1.88133 D1 -3.13399 -0.00002 -0.00048 -0.00233 -0.00281 -3.13681 D2 -1.05846 -0.00003 -0.00064 -0.00246 -0.00309 -1.06156 D3 1.07433 -0.00003 -0.00071 -0.00260 -0.00331 1.07102 D4 3.13208 0.00007 0.01148 0.00798 0.01946 -3.13164 D5 -0.00888 0.00004 0.00944 0.00515 0.01460 0.00572 D6 -3.13877 -0.00002 -0.00066 -0.00176 -0.00247 -3.14123 D7 0.00066 0.00001 0.00006 0.00102 0.00111 0.00178 D8 0.00224 0.00001 0.00123 0.00085 0.00204 0.00428 D9 -3.14151 0.00005 0.00195 0.00363 0.00562 -3.13590 D10 3.14150 0.00002 0.00054 0.00116 0.00166 -3.14003 D11 0.00114 0.00000 -0.00224 -0.00088 -0.00308 -0.00195 D12 0.00057 -0.00001 -0.00159 -0.00179 -0.00343 -0.00286 D13 -3.13980 -0.00003 -0.00438 -0.00383 -0.00817 3.13522 D14 -0.00225 0.00004 -0.00065 0.00261 0.00201 -0.00025 D15 -3.13247 0.00006 0.01388 0.00876 0.02281 -3.10966 D16 3.14148 0.00000 -0.00137 -0.00015 -0.00153 3.13994 D17 0.01126 0.00003 0.01316 0.00600 0.01927 0.03053 D18 -0.00273 0.00004 0.01196 0.00584 0.01776 0.01504 D19 3.13672 0.00007 0.01268 0.00860 0.02132 -3.12515 D20 -0.00056 -0.00008 0.00042 -0.00502 -0.00462 -0.00518 D21 -3.09326 -0.00016 -0.00832 -0.01209 -0.02001 -3.11327 D22 3.12905 -0.00010 -0.01487 -0.01149 -0.02643 3.10262 D23 0.03635 -0.00018 -0.02361 -0.01856 -0.04183 -0.00547 D24 0.00340 0.00008 -0.00081 0.00406 0.00320 0.00660 D25 3.13281 0.00012 0.00426 0.00898 0.01305 -3.13732 D26 3.09648 0.00015 0.00574 0.01035 0.01660 3.11308 D27 -0.05730 0.00019 0.01081 0.01526 0.02645 -0.03084 D28 -0.77257 -0.00066 -0.24669 -0.17573 -0.42264 -1.19520 D29 -2.91850 -0.00098 -0.22560 -0.17672 -0.40210 2.96259 D30 1.30670 -0.00034 -0.24672 -0.17459 -0.42150 0.88520 D31 2.41873 -0.00073 -0.25490 -0.18261 -0.43760 1.98114 D32 0.27280 -0.00105 -0.23380 -0.18360 -0.41706 -0.14426 D33 -1.78519 -0.00041 -0.25492 -0.18147 -0.43646 -2.22165 D34 -0.00343 -0.00003 0.00142 -0.00070 0.00083 -0.00261 D35 3.13695 -0.00001 0.00417 0.00131 0.00550 -3.14073 D36 -3.13279 -0.00007 -0.00360 -0.00560 -0.00905 3.14134 D37 0.00759 -0.00005 -0.00085 -0.00359 -0.00438 0.00321 D38 3.13073 0.00001 0.01478 -0.05518 -0.04061 3.09012 D39 -1.04853 0.00039 0.00527 -0.04290 -0.03788 -1.08641 D40 0.99630 -0.00005 0.01508 -0.05674 -0.04192 0.95438 D41 -1.01821 -0.00055 0.01276 -0.06028 -0.04728 -1.06549 D42 1.08572 -0.00017 0.00325 -0.04799 -0.04456 1.04116 D43 3.13055 -0.00061 0.01306 -0.06183 -0.04860 3.08195 D44 1.05293 -0.00037 0.01507 -0.05230 -0.03716 1.01577 D45 -3.12633 0.00002 0.00556 -0.04002 -0.03443 3.12243 D46 -1.08150 -0.00042 0.01537 -0.05386 -0.03847 -1.11997 D47 -3.05739 0.00049 -0.02289 0.03370 0.01061 -3.04677 D48 1.05063 0.00003 0.01282 0.04380 0.05676 1.10739 D49 -1.01090 -0.00013 0.00469 0.03149 0.03623 -0.97466 D50 -2.95014 -0.00023 -0.05793 -0.05520 -0.11291 -3.06306 D51 0.18061 0.00003 -0.07710 0.03359 -0.04363 0.13698 D52 1.20921 -0.00035 -0.05331 -0.06280 -0.11592 1.09329 D53 -1.94322 -0.00009 -0.07247 0.02599 -0.04664 -1.98986 D54 -0.78038 0.00002 -0.06480 -0.05284 -0.11753 -0.89791 D55 2.35037 0.00028 -0.08397 0.03595 -0.04825 2.30212 D56 -2.95835 0.00011 -0.00444 0.04625 0.04196 -2.91639 D57 -0.82298 0.00017 -0.00466 0.04784 0.04334 -0.77964 D58 1.23110 0.00013 -0.00222 0.04748 0.04542 1.27652 D59 0.19395 -0.00015 0.01450 -0.04147 -0.02713 0.16682 D60 2.32932 -0.00008 0.01428 -0.03988 -0.02575 2.30357 D61 -1.89979 -0.00013 0.01673 -0.04024 -0.02367 -1.92346 Item Value Threshold Converged? Maximum Force 0.002563 0.000450 NO RMS Force 0.000427 0.000300 NO Maximum Displacement 1.207132 0.001800 NO RMS Displacement 0.328254 0.001200 NO Predicted change in Energy=-1.220502D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.052236 0.386863 0.025537 2 8 0 0.018801 -0.018463 1.387917 3 6 0 1.202559 -0.041908 2.084294 4 6 0 1.083111 -0.464805 3.416120 5 6 0 2.204694 -0.531485 4.224030 6 6 0 3.460501 -0.182621 3.731072 7 6 0 3.579371 0.230454 2.408356 8 6 0 2.451964 0.301537 1.588856 9 1 0 2.566021 0.624558 0.562510 10 1 0 4.552118 0.497153 2.024104 11 6 0 4.648239 -0.313576 4.654205 12 6 0 4.566117 0.717081 5.774829 13 6 0 5.694352 0.594602 6.781582 14 6 0 5.632308 1.510727 7.984684 15 1 0 6.585539 1.502042 8.509741 16 1 0 5.371688 2.530506 7.691006 17 1 0 4.846763 1.163336 8.662949 18 8 0 6.632666 -0.155872 6.600467 19 1 0 4.597764 1.729627 5.354820 20 1 0 3.613266 0.647383 6.313733 21 8 0 5.857636 -0.146269 3.926429 22 1 0 6.567106 -0.329017 4.559435 23 1 0 4.635065 -1.322056 5.095037 24 1 0 2.063604 -0.894557 5.239535 25 8 0 -0.134742 -0.815396 3.927824 26 1 0 -0.789972 -0.721353 3.222357 27 1 0 -0.975330 0.338842 -0.328265 28 1 0 0.424143 1.410714 -0.071021 29 1 0 0.675343 -0.286543 -0.569699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421789 0.000000 3 C 2.396992 1.373599 0.000000 4 C 3.644735 2.333577 1.402451 0.000000 5 C 4.806640 3.617300 2.412971 1.383877 0.000000 6 C 5.066712 4.166848 2.798210 2.414706 1.393472 7 C 4.259457 3.712265 2.414214 2.780339 2.401450 8 C 2.865300 2.462328 1.387237 2.408305 2.774746 9 H 2.581464 2.753743 2.149193 3.395412 3.856646 10 H 4.924975 4.606686 3.393192 3.859674 3.377598 11 C 6.560368 5.673397 4.307082 3.777018 2.490672 12 C 7.317002 6.361140 5.050706 4.369404 3.088723 13 C 8.804588 7.853620 6.530379 5.806223 4.470666 14 C 9.785106 8.795864 7.539757 6.743122 5.482853 15 H 10.766123 9.805834 8.523299 7.751786 6.457116 16 H 9.573463 8.653298 7.445412 6.755622 5.605850 17 H 9.909353 8.810900 7.616529 6.659214 5.436629 18 O 9.318065 8.422159 7.063629 6.405706 5.039392 19 H 7.132047 6.305477 5.036078 4.574590 3.481105 20 H 7.231197 6.134101 4.916785 4.004349 2.782205 21 O 7.014546 6.368074 5.007403 4.812273 3.685232 22 H 7.969457 7.282532 5.914990 5.603553 4.379969 23 H 7.044329 6.062342 4.741882 4.021197 2.700067 24 H 5.733534 4.447890 3.379933 2.114450 1.087647 25 O 4.087570 2.666422 2.405257 1.366719 2.375143 26 H 3.486705 2.124462 2.393117 1.900473 3.163451 27 H 1.087829 2.015253 3.272402 4.347809 5.620802 28 H 1.093576 2.082150 2.713195 4.013970 5.038845 29 H 1.093639 2.082108 2.716889 4.010587 5.037733 6 7 8 9 10 6 C 0.000000 7 C 1.390805 0.000000 8 C 2.416743 1.395593 0.000000 9 H 3.389899 2.142275 1.082006 0.000000 10 H 2.137162 1.079359 2.153684 2.469225 0.000000 11 C 1.509982 2.546034 3.820780 4.685904 2.753898 12 C 2.491745 3.541697 4.707939 5.583656 3.757194 13 C 3.860023 4.871433 6.128896 6.961624 4.893648 14 C 5.067286 6.078576 7.244539 8.079361 6.141877 15 H 5.953119 6.919602 8.150234 8.949022 6.870815 16 H 5.166698 6.033990 7.122452 7.894292 6.076183 17 H 5.296860 6.449534 7.518015 8.432625 6.678688 18 O 4.277473 5.200544 6.542457 7.321447 5.069341 19 H 2.754381 3.459233 4.563593 5.321221 3.551724 20 H 2.717054 3.927716 4.877776 5.845837 4.393738 21 O 2.405357 2.763504 4.154922 4.769156 2.395247 22 H 3.218480 3.723803 5.114326 5.735276 3.342250 23 H 2.130332 3.277657 4.437938 5.349210 3.570299 24 H 2.175691 3.402760 3.861207 4.943146 4.297505 25 O 3.655802 4.146953 3.661879 4.548948 5.226241 26 H 4.314573 4.545293 3.771575 4.488758 5.608787 27 H 6.035457 5.314710 3.927224 3.662824 6.009275 28 H 5.119970 4.182796 2.845614 2.367920 4.718508 29 H 5.124894 4.191596 2.856848 2.384673 4.729839 11 12 13 14 15 11 C 0.000000 12 C 1.524729 0.000000 13 C 2.538675 1.517059 0.000000 14 C 3.922826 2.578778 1.513469 0.000000 15 H 4.681320 3.489122 2.145739 1.088306 0.000000 16 H 4.223072 2.758475 2.163074 1.092758 1.789274 17 H 4.276764 2.935837 2.140422 1.094443 1.778072 18 O 2.784018 2.390471 1.215091 2.386278 2.529076 19 H 2.160576 1.096657 2.127542 2.834499 3.735850 20 H 2.179139 1.096904 2.133679 2.759342 3.793060 21 O 1.421368 2.414534 2.954225 4.389287 4.924786 22 H 1.921267 2.564266 2.559826 3.998854 4.354083 23 H 1.100699 2.150570 2.764073 4.167638 4.841496 24 H 2.713022 3.024316 4.216377 5.104594 6.073371 25 O 4.863781 5.278066 6.641563 7.424811 8.457344 26 H 5.638316 6.105071 7.513073 8.301061 9.343344 27 H 7.541564 8.252179 9.751923 10.683600 11.688889 28 H 6.568404 7.197988 8.683277 9.593193 10.564120 29 H 6.563064 7.509888 8.944730 10.048838 10.980241 16 17 18 19 20 16 H 0.000000 17 H 1.757662 0.000000 18 O 3.161640 3.030444 0.000000 19 H 2.588075 3.365472 3.040981 0.000000 20 H 2.921486 2.703060 3.137548 1.749286 0.000000 21 O 4.644707 5.017125 2.784105 2.673305 3.371394 22 H 4.405977 4.693136 2.049412 2.957864 3.571566 23 H 4.703605 4.353387 2.759839 3.062947 2.531399 24 H 5.355762 4.868332 4.824325 3.649877 2.435762 25 O 7.461727 7.152074 7.305874 5.559682 4.677590 26 H 8.277044 8.057597 8.174775 6.291454 5.551446 27 H 10.459289 10.743299 10.302120 8.080292 8.078772 28 H 9.272604 9.793007 9.247091 6.852778 7.177622 29 H 9.911138 10.234485 9.322985 7.385814 7.542231 21 22 23 24 25 21 O 0.000000 22 H 0.968216 0.000000 23 H 2.059805 2.237359 0.000000 24 H 4.083975 4.589542 2.610756 0.000000 25 O 6.029620 6.749093 4.936613 2.561167 0.000000 26 H 6.709480 7.487876 5.770511 3.498843 0.967396 27 H 8.063943 9.012435 7.977927 6.461949 4.489226 28 H 6.922907 7.886937 7.203336 6.016985 4.610713 29 H 6.862288 7.811702 6.988628 6.003678 4.600396 26 27 28 29 26 H 0.000000 27 H 3.710160 0.000000 28 H 4.106838 1.781462 0.000000 29 H 4.088508 1.781606 1.786746 0.000000 Stoichiometry C11H14O4 Framework group C1[X(C11H14O4)] Deg. of freedom 81 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 4.879653 -0.732664 0.639931 2 8 0 4.000039 0.302100 0.219183 3 6 0 2.668526 -0.001684 0.072341 4 6 0 1.873425 1.070770 -0.357223 5 6 0 0.513629 0.892966 -0.542841 6 6 0 -0.082421 -0.344524 -0.308091 7 6 0 0.707621 -1.409427 0.111615 8 6 0 2.079236 -1.236294 0.302346 9 1 0 2.676301 -2.077678 0.628417 10 1 0 0.247856 -2.369541 0.289975 11 6 0 -1.564040 -0.480429 -0.565734 12 6 0 -2.356796 0.333483 0.451067 13 6 0 -3.853569 0.298621 0.206281 14 6 0 -4.708369 1.164961 1.105927 15 1 0 -5.756860 0.893840 0.998364 16 1 0 -4.399617 1.074353 2.150236 17 1 0 -4.579382 2.214828 0.824952 18 8 0 -4.346996 -0.434672 -0.627540 19 1 0 -2.171747 -0.048719 1.462173 20 1 0 -2.033353 1.381530 0.464557 21 8 0 -1.950771 -1.846768 -0.503723 22 1 0 -2.883516 -1.862957 -0.762885 23 1 0 -1.777062 -0.095978 -1.574871 24 1 0 -0.053273 1.747186 -0.906032 25 8 0 2.429322 2.295971 -0.597599 26 1 0 3.379749 2.227218 -0.430815 27 1 0 5.868682 -0.283111 0.695571 28 1 0 4.595828 -1.113616 1.624933 29 1 0 4.892262 -1.555073 -0.080853 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4913420 0.2540704 0.2303530 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 519 symmetry adapted cartesian basis functions of A symmetry. There are 489 symmetry adapted basis functions of A symmetry. 489 basis functions, 742 primitive gaussians, 519 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 978.4051176523 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 489 RedAO= T EigKep= 1.38D-06 NBF= 489 NBsUse= 488 1.00D-06 EigRej= 7.97D-07 NBFU= 488 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262020/Gau-377875.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999585 -0.028276 -0.000056 0.005430 Ang= -3.30 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) = -728.715785136 A.U. after 15 cycles NFock= 15 Conv=0.68D-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 -0.000066837 -0.000204983 0.000282191 2 8 -0.000052747 0.000041287 -0.000218793 3 6 0.001249136 0.000263378 -0.000241320 4 6 -0.001002170 0.000340810 0.001981025 5 6 -0.006414065 -0.002376376 -0.000275036 6 6 0.001363982 -0.004049405 -0.003609784 7 6 -0.000244829 0.000234004 0.004699585 8 6 -0.000539575 0.000849440 -0.001547931 9 1 -0.000259442 -0.000054213 0.000146322 10 1 0.000743134 -0.000512587 -0.001133559 11 6 0.001356252 -0.000047347 -0.003009550 12 6 -0.000036981 -0.000305640 0.007980658 13 6 0.002365103 0.008572073 -0.002664984 14 6 -0.000289425 -0.003052152 0.001482487 15 1 0.000054293 -0.000059429 0.000208074 16 1 0.000061494 -0.000552503 -0.000667920 17 1 -0.000109283 0.000251817 0.000384795 18 8 0.000292878 -0.001845785 0.002895468 19 1 0.000342324 -0.000537467 -0.000434442 20 1 0.000702976 0.000223070 -0.000906911 21 8 -0.000794943 -0.000602298 -0.002060205 22 1 -0.000060167 0.000171537 -0.000528813 23 1 -0.000694403 0.001923488 0.000139512 24 1 0.001351988 0.001001671 -0.001728600 25 8 0.000634792 0.000260808 -0.001175326 26 1 0.000053511 0.000005162 0.000031119 27 1 0.000006289 -0.000008923 -0.000004941 28 1 -0.000036501 0.000063116 -0.000010462 29 1 0.000023215 0.000007449 -0.000012659 ------------------------------------------------------------------- Cartesian Forces: Max 0.008572073 RMS 0.001910719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007719841 RMS 0.001541997 Search for a local minimum. Step number 6 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -6.87D-04 DEPred=-1.22D-03 R= 5.63D-01 TightC=F SS= 1.41D+00 RLast= 1.08D+00 DXNew= 7.1352D-01 3.2363D+00 Trust test= 5.63D-01 RLast= 1.08D+00 DXMaxT set to 7.14D-01 ITU= 1 1 1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00109 0.00414 0.00619 0.00625 0.01185 Eigenvalues --- 0.01416 0.01575 0.01962 0.02038 0.02109 Eigenvalues --- 0.02135 0.02164 0.02168 0.02179 0.02186 Eigenvalues --- 0.02212 0.02232 0.02275 0.04059 0.05056 Eigenvalues --- 0.05358 0.06070 0.07181 0.07460 0.07994 Eigenvalues --- 0.09540 0.10111 0.10655 0.13003 0.15126 Eigenvalues --- 0.15981 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16013 0.16078 0.16251 Eigenvalues --- 0.18134 0.21843 0.22444 0.23383 0.23780 Eigenvalues --- 0.24494 0.24743 0.24993 0.25000 0.25014 Eigenvalues --- 0.26528 0.29696 0.30155 0.31210 0.33037 Eigenvalues --- 0.33975 0.34070 0.34305 0.34374 0.34385 Eigenvalues --- 0.34470 0.34766 0.35003 0.35066 0.35456 Eigenvalues --- 0.35821 0.37475 0.41986 0.42318 0.42466 Eigenvalues --- 0.43963 0.45164 0.46502 0.47309 0.47995 Eigenvalues --- 0.50286 0.52125 0.53782 0.53928 0.66924 Eigenvalues --- 0.97598 RFO step: Lambda=-1.12441209D-03 EMin= 1.09112610D-03 Quartic linear search produced a step of -0.24253. Iteration 1 RMS(Cart)= 0.04189094 RMS(Int)= 0.00068993 Iteration 2 RMS(Cart)= 0.00140225 RMS(Int)= 0.00036569 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00036569 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68679 -0.00029 -0.00018 -0.00013 -0.00031 2.68648 R2 2.05570 -0.00000 0.00001 -0.00004 -0.00003 2.05567 R3 2.06656 0.00005 0.00003 0.00003 0.00007 2.06662 R4 2.06668 0.00002 0.00001 0.00004 0.00005 2.06673 R5 2.59573 0.00009 0.00009 -0.00015 -0.00006 2.59567 R6 2.65025 0.00033 -0.00033 0.00173 0.00140 2.65164 R7 2.62150 -0.00071 -0.00024 -0.00038 -0.00064 2.62086 R8 2.61515 -0.00029 0.00003 -0.00030 -0.00028 2.61487 R9 2.58272 -0.00111 -0.00039 -0.00098 -0.00137 2.58135 R10 2.63328 0.00421 0.00173 0.00110 0.00284 2.63612 R11 2.05536 -0.00212 -0.00172 -0.00018 -0.00190 2.05345 R12 2.62824 -0.00193 0.00049 -0.00333 -0.00282 2.62542 R13 2.85345 0.00387 0.00438 -0.00311 0.00127 2.85473 R14 2.63729 0.00081 -0.00023 0.00129 0.00106 2.63835 R15 2.03969 0.00095 0.00007 0.00248 0.00255 2.04225 R16 2.04469 -0.00018 -0.00015 -0.00005 -0.00020 2.04449 R17 2.88132 0.00772 0.00292 0.00860 0.01152 2.89284 R18 2.68600 0.00055 0.00102 -0.00014 0.00089 2.68688 R19 2.08002 -0.00170 0.00016 -0.00408 -0.00392 2.07610 R20 2.86683 0.00259 0.00070 0.00183 0.00253 2.86936 R21 2.07238 -0.00032 0.00028 -0.00104 -0.00076 2.07162 R22 2.07285 -0.00107 -0.00113 0.00082 -0.00031 2.07254 R23 2.86004 -0.00094 -0.00093 0.00030 -0.00063 2.85942 R24 2.29619 0.00093 0.00037 -0.00039 -0.00002 2.29616 R25 2.05660 0.00015 -0.00006 0.00031 0.00025 2.05685 R26 2.06501 -0.00035 0.00008 -0.00063 -0.00055 2.06447 R27 2.06820 0.00024 0.00005 0.00031 0.00036 2.06855 R28 1.82966 -0.00042 0.00043 -0.00165 -0.00122 1.82844 R29 1.82811 -0.00006 -0.00002 -0.00002 -0.00005 1.82807 A1 1.85131 -0.00001 0.00007 -0.00016 -0.00009 1.85122 A2 1.93854 0.00001 0.00002 0.00001 0.00004 1.93857 A3 1.93841 0.00002 0.00010 -0.00006 0.00005 1.93846 A4 1.91119 -0.00003 0.00001 -0.00022 -0.00021 1.91098 A5 1.91133 -0.00000 -0.00018 0.00025 0.00007 1.91140 A6 1.91205 0.00001 -0.00003 0.00016 0.00013 1.91218 A7 2.06053 0.00024 0.00008 0.00065 0.00072 2.06125 A8 1.99675 -0.00061 -0.00021 -0.00099 -0.00119 1.99556 A9 2.20295 -0.00004 0.00019 -0.00097 -0.00077 2.20218 A10 2.08348 0.00065 0.00002 0.00194 0.00195 2.08543 A11 2.09428 -0.00034 0.00038 -0.00118 -0.00080 2.09348 A12 2.10458 -0.00084 -0.00049 -0.00145 -0.00194 2.10264 A13 2.08432 0.00118 0.00010 0.00263 0.00273 2.08705 A14 2.10808 0.00009 0.00065 -0.00185 -0.00117 2.10691 A15 2.04433 0.00113 -0.00094 0.01021 0.00927 2.05359 A16 2.13031 -0.00120 0.00039 -0.00822 -0.00784 2.12247 A17 2.08039 -0.00126 -0.00246 0.00337 0.00086 2.08126 A18 2.06110 0.00594 0.01247 -0.01097 0.00141 2.06251 A19 2.14118 -0.00466 -0.01013 0.00842 -0.00181 2.13937 A20 2.09965 0.00126 0.00215 -0.00108 0.00109 2.10073 A21 2.08172 -0.00002 0.00047 0.00180 0.00226 2.08399 A22 2.10181 -0.00125 -0.00264 -0.00070 -0.00335 2.09846 A23 2.10046 -0.00040 -0.00074 -0.00121 -0.00194 2.09852 A24 2.10321 -0.00005 0.00032 -0.00036 -0.00004 2.10317 A25 2.07950 0.00044 0.00042 0.00156 0.00198 2.08148 A26 1.92659 0.00474 0.01127 -0.01110 0.00015 1.92674 A27 1.92415 -0.00437 -0.00519 0.00073 -0.00437 1.91978 A28 1.89114 -0.00054 -0.00255 0.00341 0.00085 1.89199 A29 1.92046 0.00107 0.00079 0.00332 0.00409 1.92455 A30 1.90110 -0.00218 -0.00435 0.00191 -0.00247 1.89863 A31 1.89980 0.00123 -0.00024 0.00192 0.00173 1.90153 A32 1.97481 0.00571 0.00327 0.00457 0.00783 1.98264 A33 1.91886 -0.00184 -0.00144 -0.00423 -0.00568 1.91317 A34 1.94434 -0.00183 0.00049 -0.00547 -0.00505 1.93930 A35 1.88309 -0.00165 -0.00143 -0.00187 -0.00328 1.87981 A36 1.89111 -0.00160 -0.00236 0.01064 0.00829 1.89940 A37 1.84616 0.00088 0.00129 -0.00399 -0.00273 1.84343 A38 2.03552 0.00073 -0.00071 0.00689 0.00372 2.03924 A39 2.12380 0.00201 0.00285 -0.00282 -0.00244 2.12136 A40 2.12234 -0.00263 -0.00178 0.00202 -0.00225 2.12010 A41 1.92067 0.00025 0.00009 0.00064 0.00072 1.92139 A42 1.94017 -0.00135 -0.00088 -0.00320 -0.00408 1.93609 A43 1.90703 0.00080 0.00027 0.00267 0.00294 1.90997 A44 1.92410 0.00040 0.00016 0.00041 0.00057 1.92468 A45 1.90408 -0.00026 0.00050 -0.00086 -0.00036 1.90371 A46 1.86668 0.00017 -0.00012 0.00039 0.00027 1.86695 A47 1.84057 0.00067 0.00120 0.00303 0.00424 1.84480 A48 1.88133 -0.00004 -0.00022 0.00054 0.00032 1.88165 D1 -3.13681 -0.00004 0.00068 -0.00314 -0.00245 -3.13926 D2 -1.06156 -0.00008 0.00075 -0.00349 -0.00274 -1.06429 D3 1.07102 -0.00005 0.00080 -0.00331 -0.00251 1.06851 D4 -3.13164 0.00006 -0.00472 0.00798 0.00326 -3.12838 D5 0.00572 -0.00003 -0.00354 0.00489 0.00136 0.00707 D6 -3.14123 -0.00017 0.00060 -0.00527 -0.00466 3.13729 D7 0.00178 -0.00001 -0.00027 -0.00054 -0.00083 0.00095 D8 0.00428 -0.00007 -0.00049 -0.00240 -0.00289 0.00138 D9 -3.13590 0.00008 -0.00136 0.00233 0.00094 -3.13496 D10 -3.14003 0.00008 -0.00040 0.00182 0.00142 -3.13861 D11 -0.00195 0.00003 0.00075 -0.00012 0.00062 -0.00133 D12 -0.00286 -0.00003 0.00083 -0.00142 -0.00058 -0.00343 D13 3.13522 -0.00008 0.00198 -0.00335 -0.00137 3.13385 D14 -0.00025 0.00023 -0.00049 0.00567 0.00517 0.00492 D15 -3.10966 -0.00016 -0.00553 0.00075 -0.00488 -3.11454 D16 3.13994 0.00007 0.00037 0.00099 0.00137 3.14131 D17 0.03053 -0.00031 -0.00467 -0.00393 -0.00868 0.02185 D18 0.01504 -0.00008 -0.00431 0.00428 -0.00001 0.01502 D19 -3.12515 0.00007 -0.00517 0.00899 0.00381 -3.12134 D20 -0.00518 -0.00027 0.00112 -0.00505 -0.00391 -0.00910 D21 -3.11327 -0.00074 0.00485 -0.03195 -0.02719 -3.14046 D22 3.10262 0.00018 0.00641 0.00048 0.00686 3.10948 D23 -0.00547 -0.00029 0.01014 -0.02643 -0.01641 -0.02189 D24 0.00660 0.00017 -0.00078 0.00119 0.00041 0.00701 D25 -3.13732 0.00031 -0.00317 0.00997 0.00685 -3.13047 D26 3.11308 0.00088 -0.00403 0.02899 0.02483 3.13790 D27 -0.03084 0.00102 -0.00642 0.03777 0.03127 0.00043 D28 -1.19520 0.00059 0.10250 -0.15316 -0.05063 -1.24583 D29 2.96259 -0.00100 0.09752 -0.15045 -0.05296 2.90963 D30 0.88520 0.00038 0.10223 -0.15527 -0.05303 0.83217 D31 1.98114 0.00002 0.10613 -0.18094 -0.07479 1.90635 D32 -0.14426 -0.00157 0.10115 -0.17822 -0.07712 -0.22138 D33 -2.22165 -0.00019 0.10585 -0.18305 -0.07718 -2.29883 D34 -0.00261 -0.00003 -0.00020 0.00203 0.00181 -0.00079 D35 -3.14073 0.00002 -0.00133 0.00394 0.00261 -3.13813 D36 3.14134 -0.00017 0.00220 -0.00686 -0.00469 3.13665 D37 0.00321 -0.00012 0.00106 -0.00495 -0.00390 -0.00068 D38 3.09012 0.00083 0.00985 0.01872 0.02860 3.11872 D39 -1.08641 0.00127 0.00919 0.01639 0.02561 -1.06080 D40 0.95438 0.00011 0.01017 0.00551 0.01574 0.97012 D41 -1.06549 -0.00080 0.01147 0.01450 0.02593 -1.03956 D42 1.04116 -0.00036 0.01081 0.01218 0.02294 1.06411 D43 3.08195 -0.00153 0.01179 0.00130 0.01308 3.09503 D44 1.01577 0.00001 0.00901 0.01999 0.02898 1.04476 D45 3.12243 0.00045 0.00835 0.01767 0.02599 -3.13477 D46 -1.11997 -0.00072 0.00933 0.00679 0.01613 -1.10384 D47 -3.04677 0.00207 -0.00257 0.01658 0.01404 -3.03274 D48 1.10739 -0.00170 -0.01377 0.02781 0.01403 1.12142 D49 -0.97466 -0.00042 -0.00879 0.02234 0.01353 -0.96113 D50 -3.06306 0.00113 0.02738 0.06005 0.08733 -2.97573 D51 0.13698 -0.00080 0.01058 -0.05646 -0.04582 0.09116 D52 1.09329 0.00093 0.02811 0.06377 0.09180 1.18509 D53 -1.98986 -0.00100 0.01131 -0.05274 -0.04135 -2.03121 D54 -0.89791 0.00153 0.02850 0.06404 0.09250 -0.80541 D55 2.30212 -0.00040 0.01170 -0.05247 -0.04065 2.26147 D56 -2.91639 -0.00092 -0.01018 -0.05879 -0.06899 -2.98538 D57 -0.77964 -0.00115 -0.01051 -0.06000 -0.07053 -0.85017 D58 1.27652 -0.00126 -0.01102 -0.05978 -0.07082 1.20570 D59 0.16682 0.00117 0.00658 0.05744 0.06405 0.23087 D60 2.30357 0.00094 0.00625 0.05623 0.06251 2.36607 D61 -1.92346 0.00084 0.00574 0.05645 0.06222 -1.86124 Item Value Threshold Converged? Maximum Force 0.007720 0.000450 NO RMS Force 0.001542 0.000300 NO Maximum Displacement 0.152778 0.001800 NO RMS Displacement 0.041750 0.001200 NO Predicted change in Energy=-7.329479D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.055194 0.423484 0.040326 2 8 0 0.021562 -0.009369 1.394034 3 6 0 1.204372 -0.045109 2.091440 4 6 0 1.082705 -0.499575 3.413408 5 6 0 2.203773 -0.586749 4.219831 6 6 0 3.459967 -0.221355 3.735657 7 6 0 3.579133 0.223581 2.424925 8 6 0 2.452931 0.311919 1.604487 9 1 0 2.566712 0.657641 0.585647 10 1 0 4.552699 0.497458 2.044014 11 6 0 4.644934 -0.340780 4.664998 12 6 0 4.581625 0.736019 5.751240 13 6 0 5.725419 0.662683 6.747179 14 6 0 5.621217 1.543284 7.973258 15 1 0 6.558165 1.525667 8.526897 16 1 0 5.364085 2.568424 7.696745 17 1 0 4.817342 1.175301 8.618699 18 8 0 6.641130 -0.123562 6.606800 19 1 0 4.606793 1.728877 5.287158 20 1 0 3.632296 0.689800 6.298485 21 8 0 5.854941 -0.225677 3.927260 22 1 0 6.564877 -0.409864 4.558335 23 1 0 4.611793 -1.328898 5.144060 24 1 0 2.071028 -0.967682 5.228819 25 8 0 -0.136046 -0.863825 3.911304 26 1 0 -0.788710 -0.754137 3.205751 27 1 0 -0.971684 0.378336 -0.315798 28 1 0 0.422701 1.450737 -0.035002 29 1 0 0.681981 -0.235128 -0.567518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421624 0.000000 3 C 2.397343 1.373569 0.000000 4 C 3.644927 2.333281 1.403189 0.000000 5 C 4.806789 3.616703 2.412928 1.383730 0.000000 6 C 5.065942 4.165426 2.796824 2.415083 1.394977 7 C 4.259626 3.711241 2.413068 2.780684 2.402069 8 C 2.864993 2.461518 1.386900 2.410028 2.776635 9 H 2.580683 2.752486 2.148777 3.396712 3.858435 10 H 4.924204 4.605492 3.392333 3.861369 3.380405 11 C 6.560289 5.673148 4.306749 3.779043 2.493580 12 C 7.293887 6.350986 5.040847 4.385726 3.122356 13 C 8.785815 7.851230 6.528150 5.832638 4.511160 14 C 9.755305 8.777987 7.525111 6.750081 5.504923 15 H 10.748271 9.795982 8.517368 7.760802 6.478723 16 H 9.560640 8.655157 7.453403 6.788947 5.659649 17 H 9.840313 8.752070 7.559634 6.621765 5.411617 18 O 9.316243 8.426426 7.067742 6.421466 5.059872 19 H 7.067556 6.261171 4.993607 4.571229 3.503686 20 H 7.213261 6.130243 4.912650 4.029726 2.826846 21 O 7.011899 6.363359 5.003062 4.807629 3.680625 22 H 7.967612 7.279297 5.912160 5.601171 4.377797 23 H 7.062686 6.072403 4.751539 4.017138 2.683942 24 H 5.737542 4.452444 3.383103 2.119346 1.086641 25 O 4.083896 2.663003 2.403939 1.365992 2.376281 26 H 3.481218 2.119797 2.390979 1.900031 3.164068 27 H 1.087815 2.015038 3.272510 4.347208 5.620217 28 H 1.093611 2.082058 2.714833 4.016323 5.042536 29 H 1.093667 2.082020 2.716442 4.009773 5.035692 6 7 8 9 10 6 C 0.000000 7 C 1.389312 0.000000 8 C 2.416690 1.396156 0.000000 9 H 3.390148 2.143909 1.081899 0.000000 10 H 2.138320 1.080710 2.153285 2.469137 0.000000 11 C 1.510656 2.544084 3.820683 4.685825 2.753308 12 C 2.497450 3.511689 4.680466 5.545211 3.715006 13 C 3.870795 4.845744 6.105694 6.924011 4.849983 14 C 5.073678 6.057700 7.219109 8.043081 6.114852 15 H 5.967151 6.914053 8.139158 8.930208 6.863445 16 H 5.205645 6.039572 7.119146 7.876807 6.074587 17 H 5.257110 6.387626 7.452183 8.358422 6.614830 18 O 4.286353 5.194652 6.538638 7.312007 5.056305 19 H 2.743313 3.393285 4.495437 5.235808 3.469481 20 H 2.725433 3.901878 4.854618 5.811456 4.357139 21 O 2.402630 2.763719 4.154269 4.770647 2.401119 22 H 3.217576 3.723890 5.114126 5.736474 3.345729 23 H 2.130012 3.297009 4.458872 5.376599 3.598521 24 H 2.171564 3.399310 3.862513 4.944332 4.295149 25 O 3.657176 4.146604 3.661500 4.547500 5.227255 26 H 4.314616 4.543530 3.769450 4.485188 5.607742 27 H 6.034356 5.314644 3.926817 3.662084 6.008470 28 H 5.122378 4.185716 2.847221 2.368753 4.721010 29 H 5.121984 4.190300 2.855369 2.383073 4.726441 11 12 13 14 15 11 C 0.000000 12 C 1.530826 0.000000 13 C 2.551444 1.518400 0.000000 14 C 3.930320 2.582594 1.513138 0.000000 15 H 4.696631 3.497789 2.146067 1.088439 0.000000 16 H 4.262879 2.784769 2.159649 1.092469 1.789503 17 H 4.237921 2.910472 2.142420 1.094631 1.778102 18 O 2.793310 2.390068 1.215078 2.384493 2.532511 19 H 2.161486 1.096254 2.125972 2.877262 3.787487 20 H 2.180783 1.096740 2.140847 2.736623 3.771632 21 O 1.421838 2.423448 2.959376 4.421985 4.971760 22 H 1.924144 2.582511 2.578001 4.045613 4.415407 23 H 1.098624 2.152547 2.788646 4.156047 4.835338 24 H 2.708485 3.078736 4.279963 5.142056 6.101517 25 O 4.868203 5.310488 6.687988 7.445786 8.475013 26 H 5.641343 6.127036 7.548706 8.312306 9.353538 27 H 7.541343 8.232626 9.737437 10.655135 11.670830 28 H 6.567099 7.161569 8.645104 9.548056 10.533549 29 H 6.564707 7.488462 8.930125 10.025152 10.969883 16 17 18 19 20 16 H 0.000000 17 H 1.757759 0.000000 18 O 3.172635 3.010146 0.000000 19 H 2.661661 3.383776 3.051478 0.000000 20 H 2.912637 2.650177 3.132044 1.747028 0.000000 21 O 4.717728 5.004892 2.794362 2.688397 3.376531 22 H 4.490180 4.696081 2.069781 2.989899 3.582935 23 H 4.719244 4.287934 2.776806 3.061126 2.523342 24 H 5.425765 4.860648 4.847391 3.702018 2.515748 25 O 7.507419 7.131175 7.331017 5.577598 4.723641 26 H 8.310555 8.028110 8.195564 6.293573 5.585271 27 H 10.446976 10.675824 10.301903 8.021003 8.064886 28 H 9.243723 9.709546 9.233678 6.775646 7.140979 29 H 9.903537 10.172370 9.327097 7.317014 7.530063 21 22 23 24 25 21 O 0.000000 22 H 0.967569 0.000000 23 H 2.059883 2.236567 0.000000 24 H 4.069720 4.577705 2.567712 0.000000 25 O 6.024900 6.747378 4.927267 2.572511 0.000000 26 H 6.703577 7.484868 5.766526 3.509488 0.967371 27 H 8.060470 9.009893 7.993742 6.466270 4.484378 28 H 6.929582 7.892205 7.217863 6.022753 4.608983 29 H 6.852929 7.804701 7.018681 6.005299 4.596116 26 27 28 29 26 H 0.000000 27 H 3.703685 0.000000 28 H 4.102617 1.781348 0.000000 29 H 4.082874 1.781659 1.786880 0.000000 Stoichiometry C11H14O4 Framework group C1[X(C11H14O4)] Deg. of freedom 81 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 4.861469 -0.741179 0.689608 2 8 0 3.994259 0.292706 0.242345 3 6 0 2.663108 -0.004502 0.079879 4 6 0 1.883150 1.067578 -0.379740 5 6 0 0.526265 0.894869 -0.588895 6 6 0 -0.081736 -0.336144 -0.342108 7 6 0 0.693120 -1.397789 0.108109 8 6 0 2.063224 -1.231853 0.319135 9 1 0 2.650217 -2.071507 0.666878 10 1 0 0.226557 -2.355441 0.290194 11 6 0 -1.566423 -0.461078 -0.591462 12 6 0 -2.352606 0.312287 0.470258 13 6 0 -3.856860 0.261356 0.269847 14 6 0 -4.693124 1.175682 1.138326 15 1 0 -5.749275 0.940515 1.020254 16 1 0 -4.401521 1.091395 2.187779 17 1 0 -4.522881 2.215593 0.841983 18 8 0 -4.359433 -0.421230 -0.600734 19 1 0 -2.134333 -0.099516 1.462503 20 1 0 -2.036140 1.361629 0.509864 21 8 0 -1.946844 -1.831066 -0.585439 22 1 0 -2.877997 -1.845380 -0.847999 23 1 0 -1.789569 -0.033189 -1.578423 24 1 0 -0.037366 1.742293 -0.969659 25 8 0 2.454547 2.282966 -0.629283 26 1 0 3.401331 2.208162 -0.445406 27 1 0 5.852623 -0.297150 0.751196 28 1 0 4.562816 -1.105372 1.676600 29 1 0 4.877778 -1.574405 -0.018613 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4771490 0.2536573 0.2310099 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 519 symmetry adapted cartesian basis functions of A symmetry. There are 489 symmetry adapted basis functions of A symmetry. 489 basis functions, 742 primitive gaussians, 519 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 977.9413335395 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 489 RedAO= T EigKep= 1.44D-06 NBF= 489 NBsUse= 488 1.00D-06 EigRej= 8.26D-07 NBFU= 488 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262020/Gau-377875.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999998 -0.001619 0.000133 0.001124 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) = -728.716145629 A.U. after 11 cycles NFock= 11 Conv=0.10D-07 -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 -0.000032804 -0.000155769 0.000234233 2 8 -0.000196262 0.000064341 -0.000111858 3 6 0.001039515 0.000195872 -0.000160894 4 6 -0.000721153 -0.000086665 0.001386230 5 6 -0.004488620 -0.001176862 -0.000687993 6 6 0.000456674 -0.003162316 -0.001588170 7 6 0.000562208 0.000404367 0.002647132 8 6 -0.000419693 0.000460486 -0.000901613 9 1 -0.000124407 -0.000062667 0.000136015 10 1 0.000019349 -0.000458113 -0.000520586 11 6 0.002104008 0.001043558 -0.002162080 12 6 0.002589864 0.003545225 0.002764549 13 6 -0.006929044 -0.005971946 0.005395942 14 6 0.002112176 0.001389714 -0.001621945 15 1 0.000074296 0.000168512 0.000071931 16 1 -0.000004049 0.000334489 0.000210856 17 1 0.000058938 -0.000484286 -0.000742221 18 8 0.003423499 0.002192196 -0.000196903 19 1 -0.000371843 0.000006480 -0.001093602 20 1 0.001457866 0.000024777 0.000034340 21 8 -0.001214243 -0.000591126 -0.001844197 22 1 0.000126718 0.000600738 0.000216518 23 1 -0.000547775 0.000903966 0.000539349 24 1 0.000536570 0.000572632 -0.001278256 25 8 0.000438631 0.000165425 -0.000671535 26 1 0.000055899 0.000023633 -0.000015990 27 1 -0.000000103 -0.000011053 -0.000020439 28 1 -0.000020141 0.000044649 -0.000015951 29 1 0.000013926 0.000019743 -0.000002863 ------------------------------------------------------------------- Cartesian Forces: Max 0.006929044 RMS 0.001652563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005119947 RMS 0.001128401 Search for a local minimum. Step number 7 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -3.60D-04 DEPred=-7.33D-04 R= 4.92D-01 Trust test= 4.92D-01 RLast= 3.03D-01 DXMaxT set to 7.14D-01 ITU= 0 1 1 1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00129 0.00418 0.00620 0.00636 0.01415 Eigenvalues --- 0.01470 0.01699 0.02036 0.02104 0.02118 Eigenvalues --- 0.02147 0.02167 0.02168 0.02180 0.02197 Eigenvalues --- 0.02216 0.02232 0.03033 0.04120 0.05050 Eigenvalues --- 0.05365 0.06025 0.07226 0.07446 0.07968 Eigenvalues --- 0.09462 0.10110 0.10656 0.13134 0.14760 Eigenvalues --- 0.15925 0.15991 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16010 0.16015 0.16476 Eigenvalues --- 0.18120 0.21846 0.22438 0.23395 0.23884 Eigenvalues --- 0.24455 0.24755 0.24993 0.25000 0.25028 Eigenvalues --- 0.26419 0.29440 0.29993 0.31211 0.32303 Eigenvalues --- 0.33775 0.34021 0.34312 0.34374 0.34385 Eigenvalues --- 0.34485 0.34692 0.35004 0.35066 0.35353 Eigenvalues --- 0.35821 0.36628 0.41915 0.42317 0.42422 Eigenvalues --- 0.43302 0.44745 0.46226 0.47310 0.47985 Eigenvalues --- 0.49775 0.50314 0.52125 0.53791 0.53929 Eigenvalues --- 0.97377 RFO step: Lambda=-8.79128585D-04 EMin= 1.29427989D-03 Quartic linear search produced a step of -0.32035. Iteration 1 RMS(Cart)= 0.07213436 RMS(Int)= 0.00146584 Iteration 2 RMS(Cart)= 0.00333483 RMS(Int)= 0.00007980 Iteration 3 RMS(Cart)= 0.00000467 RMS(Int)= 0.00007979 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007979 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68648 -0.00022 0.00010 -0.00070 -0.00060 2.68588 R2 2.05567 0.00001 0.00001 0.00001 0.00002 2.05569 R3 2.06662 0.00004 -0.00002 0.00016 0.00014 2.06676 R4 2.06673 -0.00000 -0.00002 0.00004 0.00002 2.06675 R5 2.59567 0.00016 0.00002 0.00024 0.00025 2.59592 R6 2.65164 0.00010 -0.00045 0.00098 0.00052 2.65216 R7 2.62086 -0.00049 0.00020 -0.00104 -0.00086 2.62000 R8 2.61487 -0.00041 0.00009 -0.00064 -0.00054 2.61433 R9 2.58135 -0.00074 0.00044 -0.00237 -0.00193 2.57942 R10 2.63612 0.00316 -0.00091 0.00737 0.00648 2.64260 R11 2.05345 -0.00145 0.00061 -0.00496 -0.00435 2.04910 R12 2.62542 -0.00108 0.00090 -0.00267 -0.00176 2.62366 R13 2.85473 0.00298 -0.00041 0.01066 0.01026 2.86498 R14 2.63835 0.00051 -0.00034 0.00080 0.00045 2.63881 R15 2.04225 0.00008 -0.00082 0.00213 0.00131 2.04356 R16 2.04449 -0.00016 0.00006 -0.00064 -0.00058 2.04391 R17 2.89284 0.00417 -0.00369 0.01601 0.01232 2.90516 R18 2.68688 -0.00008 -0.00028 0.00346 0.00318 2.69006 R19 2.07610 -0.00056 0.00126 -0.00400 -0.00275 2.07335 R20 2.86936 0.00121 -0.00081 0.00277 0.00196 2.87132 R21 2.07162 0.00046 0.00024 0.00075 0.00099 2.07261 R22 2.07254 -0.00125 0.00010 -0.00249 -0.00239 2.07015 R23 2.85942 -0.00102 0.00020 -0.00321 -0.00301 2.85641 R24 2.29616 0.00118 0.00001 0.00106 0.00107 2.29724 R25 2.05685 0.00010 -0.00008 0.00005 -0.00003 2.05682 R26 2.06447 0.00026 0.00017 0.00018 0.00036 2.06482 R27 2.06855 -0.00032 -0.00011 -0.00000 -0.00012 2.06844 R28 1.82844 0.00012 0.00039 -0.00010 0.00029 1.82873 R29 1.82807 -0.00002 0.00001 -0.00008 -0.00007 1.82800 A1 1.85122 0.00001 0.00003 0.00008 0.00011 1.85133 A2 1.93857 0.00002 -0.00001 0.00012 0.00011 1.93868 A3 1.93846 0.00001 -0.00002 0.00032 0.00030 1.93876 A4 1.91098 -0.00002 0.00007 -0.00030 -0.00023 1.91075 A5 1.91140 -0.00001 -0.00002 -0.00028 -0.00030 1.91110 A6 1.91218 -0.00001 -0.00004 0.00004 -0.00001 1.91217 A7 2.06125 0.00011 -0.00023 0.00103 0.00079 2.06205 A8 1.99556 -0.00053 0.00038 -0.00241 -0.00202 1.99354 A9 2.20218 0.00009 0.00025 -0.00023 0.00002 2.20220 A10 2.08543 0.00044 -0.00063 0.00263 0.00200 2.08743 A11 2.09348 -0.00026 0.00026 -0.00113 -0.00086 2.09263 A12 2.10264 -0.00048 0.00062 -0.00278 -0.00216 2.10047 A13 2.08705 0.00074 -0.00087 0.00389 0.00301 2.09006 A14 2.10691 0.00026 0.00038 0.00056 0.00093 2.10784 A15 2.05359 0.00025 -0.00297 0.00852 0.00548 2.05907 A16 2.12247 -0.00051 0.00251 -0.00865 -0.00620 2.11626 A17 2.08126 -0.00112 -0.00028 -0.00357 -0.00388 2.07738 A18 2.06251 0.00512 -0.00045 0.02591 0.02533 2.08784 A19 2.13937 -0.00400 0.00058 -0.02201 -0.02154 2.11783 A20 2.10073 0.00083 -0.00035 0.00457 0.00425 2.10499 A21 2.08399 -0.00006 -0.00073 0.00361 0.00287 2.08685 A22 2.09846 -0.00077 0.00107 -0.00821 -0.00716 2.09130 A23 2.09852 -0.00015 0.00062 -0.00308 -0.00246 2.09606 A24 2.10317 -0.00004 0.00001 0.00053 0.00055 2.10372 A25 2.08148 0.00019 -0.00063 0.00254 0.00191 2.08339 A26 1.92674 0.00386 -0.00005 0.02079 0.02077 1.94752 A27 1.91978 -0.00301 0.00140 -0.01258 -0.01124 1.90854 A28 1.89199 -0.00049 -0.00027 -0.00356 -0.00375 1.88824 A29 1.92455 0.00022 -0.00131 0.00268 0.00139 1.92594 A30 1.89863 -0.00181 0.00079 -0.01634 -0.01551 1.88312 A31 1.90153 0.00120 -0.00055 0.00873 0.00815 1.90968 A32 1.98264 0.00295 -0.00251 0.00997 0.00748 1.99011 A33 1.91317 -0.00163 0.00182 -0.00812 -0.00632 1.90686 A34 1.93930 -0.00030 0.00162 -0.00627 -0.00464 1.93466 A35 1.87981 0.00025 0.00105 0.00135 0.00241 1.88222 A36 1.89940 -0.00195 -0.00266 0.00098 -0.00167 1.89773 A37 1.84343 0.00053 0.00087 0.00176 0.00262 1.84605 A38 2.03924 -0.00028 -0.00119 0.00211 0.00115 2.04039 A39 2.12136 0.00238 0.00078 0.00460 0.00562 2.12698 A40 2.12010 -0.00196 0.00072 -0.00529 -0.00433 2.11576 A41 1.92139 0.00032 -0.00023 0.00075 0.00052 1.92191 A42 1.93609 0.00060 0.00131 -0.00190 -0.00059 1.93550 A43 1.90997 -0.00137 -0.00094 -0.00118 -0.00212 1.90785 A44 1.92468 -0.00025 -0.00018 0.00062 0.00043 1.92511 A45 1.90371 0.00040 0.00012 0.00134 0.00146 1.90517 A46 1.86695 0.00028 -0.00009 0.00040 0.00031 1.86726 A47 1.84480 0.00002 -0.00136 0.00826 0.00690 1.85170 A48 1.88165 -0.00010 -0.00010 -0.00046 -0.00057 1.88109 D1 -3.13926 -0.00004 0.00079 -0.00287 -0.00208 -3.14134 D2 -1.06429 -0.00005 0.00088 -0.00311 -0.00223 -1.06652 D3 1.06851 -0.00004 0.00080 -0.00276 -0.00195 1.06656 D4 -3.12838 0.00003 -0.00104 -0.00178 -0.00283 -3.13121 D5 0.00707 -0.00002 -0.00044 -0.00259 -0.00302 0.00405 D6 3.13729 -0.00005 0.00149 -0.00564 -0.00411 3.13318 D7 0.00095 0.00001 0.00027 -0.00168 -0.00145 -0.00051 D8 0.00138 -0.00000 0.00093 -0.00487 -0.00392 -0.00254 D9 -3.13496 0.00006 -0.00030 -0.00092 -0.00126 -3.13622 D10 -3.13861 0.00002 -0.00045 0.00078 0.00036 -3.13825 D11 -0.00133 -0.00001 -0.00020 0.00089 0.00066 -0.00067 D12 -0.00343 -0.00003 0.00018 -0.00009 0.00014 -0.00329 D13 3.13385 -0.00007 0.00044 0.00002 0.00044 3.13428 D14 0.00492 0.00008 -0.00166 0.00582 0.00411 0.00903 D15 -3.11454 -0.00008 0.00156 -0.01546 -0.01406 -3.12860 D16 3.14131 0.00002 -0.00044 0.00188 0.00145 -3.14042 D17 0.02185 -0.00015 0.00278 -0.01939 -0.01672 0.00513 D18 0.01502 -0.00004 0.00000 -0.00545 -0.00541 0.00961 D19 -3.12134 0.00003 -0.00122 -0.00149 -0.00274 -3.12408 D20 -0.00910 -0.00013 0.00125 -0.00173 -0.00045 -0.00955 D21 -3.14046 -0.00042 0.00871 -0.03680 -0.02842 3.11430 D22 3.10948 0.00006 -0.00220 0.02063 0.01847 3.12795 D23 -0.02189 -0.00024 0.00526 -0.01445 -0.00950 -0.03138 D24 0.00701 0.00009 -0.00013 -0.00327 -0.00337 0.00364 D25 -3.13047 0.00022 -0.00219 0.00535 0.00328 -3.12719 D26 3.13790 0.00046 -0.00795 0.03373 0.02539 -3.11990 D27 0.00043 0.00058 -0.01002 0.04234 0.03203 0.03246 D28 -1.24583 0.00031 0.01622 0.09628 0.11248 -1.13335 D29 2.90963 -0.00052 0.01697 0.08755 0.10457 3.01420 D30 0.83217 0.00008 0.01699 0.08642 0.10342 0.93559 D31 1.90635 -0.00002 0.02396 0.05983 0.08373 1.99008 D32 -0.22138 -0.00085 0.02471 0.05110 0.07582 -0.14556 D33 -2.29883 -0.00025 0.02473 0.04997 0.07467 -2.22416 D34 -0.00079 -0.00002 -0.00058 0.00416 0.00352 0.00272 D35 -3.13813 0.00002 -0.00083 0.00406 0.00323 -3.13490 D36 3.13665 -0.00014 0.00150 -0.00450 -0.00312 3.13353 D37 -0.00068 -0.00011 0.00125 -0.00460 -0.00341 -0.00409 D38 3.11872 -0.00022 -0.00916 -0.01773 -0.02693 3.09179 D39 -1.06080 0.00091 -0.00820 -0.01513 -0.02339 -1.08419 D40 0.97012 0.00039 -0.00504 -0.02161 -0.02670 0.94342 D41 -1.03956 -0.00129 -0.00831 -0.01794 -0.02623 -1.06578 D42 1.06411 -0.00016 -0.00735 -0.01534 -0.02268 1.04143 D43 3.09503 -0.00069 -0.00419 -0.02183 -0.02599 3.06904 D44 1.04476 -0.00081 -0.00929 -0.01572 -0.02497 1.01979 D45 -3.13477 0.00032 -0.00833 -0.01312 -0.02142 3.12700 D46 -1.10384 -0.00020 -0.00517 -0.01960 -0.02474 -1.12858 D47 -3.03274 0.00117 -0.00450 -0.01558 -0.02008 -3.05282 D48 1.12142 -0.00182 -0.00450 -0.03507 -0.03956 1.08187 D49 -0.96113 -0.00048 -0.00434 -0.02208 -0.02641 -0.98754 D50 -2.97573 -0.00105 -0.02798 0.02951 0.00145 -2.97428 D51 0.09116 0.00102 0.01468 0.05054 0.06533 0.15649 D52 1.18509 -0.00105 -0.02941 0.03242 0.00291 1.18800 D53 -2.03121 0.00101 0.01325 0.05346 0.06680 -1.96442 D54 -0.80541 -0.00082 -0.02963 0.02918 -0.00055 -0.80596 D55 2.26147 0.00125 0.01302 0.05022 0.06333 2.32480 D56 -2.98538 0.00098 0.02210 0.00608 0.02809 -2.95730 D57 -0.85017 0.00129 0.02260 0.00609 0.02859 -0.82159 D58 1.20570 0.00115 0.02269 0.00471 0.02730 1.23300 D59 0.23087 -0.00128 -0.02052 -0.01539 -0.03581 0.19505 D60 2.36607 -0.00097 -0.02002 -0.01538 -0.03531 2.33076 D61 -1.86124 -0.00111 -0.01993 -0.01676 -0.03660 -1.89784 Item Value Threshold Converged? Maximum Force 0.005120 0.000450 NO RMS Force 0.001128 0.000300 NO Maximum Displacement 0.287947 0.001800 NO RMS Displacement 0.072241 0.001200 NO Predicted change in Energy=-5.659015D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.053295 0.387269 0.023838 2 8 0 0.014649 0.002667 1.391571 3 6 0 1.199154 -0.042143 2.085835 4 6 0 1.067360 -0.444071 3.424042 5 6 0 2.188446 -0.539574 4.229001 6 6 0 3.456926 -0.229382 3.728726 7 6 0 3.580117 0.166876 2.403807 8 6 0 2.455059 0.259418 1.581855 9 1 0 2.574848 0.564165 0.551019 10 1 0 4.558488 0.395897 2.004089 11 6 0 4.663308 -0.308768 4.643521 12 6 0 4.583938 0.728445 5.775475 13 6 0 5.733308 0.651949 6.766325 14 6 0 5.610202 1.483945 8.022271 15 1 0 6.557677 1.495805 8.557823 16 1 0 5.295918 2.503237 7.785270 17 1 0 4.838167 1.053165 8.667618 18 8 0 6.704338 -0.052499 6.569738 19 1 0 4.579670 1.736302 5.342890 20 1 0 3.640060 0.635747 6.323718 21 8 0 5.848593 -0.117178 3.878800 22 1 0 6.586855 -0.257489 4.488527 23 1 0 4.681406 -1.305991 5.100687 24 1 0 2.052200 -0.864883 5.254379 25 8 0 -0.160979 -0.750635 3.934282 26 1 0 -0.810752 -0.640860 3.226128 27 1 0 -0.975965 0.356367 -0.326918 28 1 0 0.446579 1.401585 -0.088568 29 1 0 0.660074 -0.307863 -0.563311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421305 0.000000 3 C 2.397753 1.373703 0.000000 4 C 3.644289 2.332104 1.403465 0.000000 5 C 4.806382 3.615304 2.412322 1.383443 0.000000 6 C 5.068644 4.167182 2.798515 2.418461 1.398406 7 C 4.260433 3.710005 2.411178 2.779943 2.401490 8 C 2.865699 2.461245 1.386446 2.411277 2.777923 9 H 2.582138 2.752531 2.148442 3.397546 3.859417 10 H 4.921202 4.601769 3.388759 3.861319 3.382668 11 C 6.563395 5.681742 4.314303 3.799510 2.519928 12 C 7.329696 6.373677 5.065965 4.389801 3.120550 13 C 8.820076 7.874808 6.553419 5.843217 4.519268 14 C 9.800859 8.801737 7.551660 6.745248 5.494720 15 H 10.787248 9.818138 8.541995 7.762887 6.478553 16 H 9.602199 8.661641 7.466324 6.751862 5.618018 17 H 9.902189 8.792652 7.600130 6.629916 5.409174 18 O 9.342300 8.459810 7.100179 6.467168 5.109753 19 H 7.113386 6.281546 5.019876 4.557666 3.484008 20 H 7.253627 6.153898 4.937327 4.024041 2.806492 21 O 6.978587 6.343151 4.983737 4.813923 3.701045 22 H 7.939557 7.269986 5.903103 5.624302 4.415079 23 H 7.075375 6.103174 4.776266 4.076196 2.749923 24 H 5.737776 4.452588 3.382937 2.120644 1.084338 25 O 4.078273 2.657759 2.401807 1.364970 2.377226 26 H 3.472505 2.112111 2.387143 1.898737 3.164049 27 H 1.087824 2.014851 3.272817 4.345754 5.618951 28 H 1.093683 2.081910 2.716385 4.016247 5.044165 29 H 1.093679 2.081962 2.716466 4.010413 5.035461 6 7 8 9 10 6 C 0.000000 7 C 1.388383 0.000000 8 C 2.419032 1.396396 0.000000 9 H 3.391990 2.145046 1.081593 0.000000 10 H 2.139809 1.081404 2.149726 2.464661 0.000000 11 C 1.516083 2.532955 3.817459 4.676777 2.733887 12 C 2.525226 3.562466 4.726368 5.599854 3.786104 13 C 3.896879 4.889080 6.146521 6.972346 4.911686 14 C 5.099669 6.117440 7.275531 8.116587 6.205519 15 H 5.992587 6.964470 8.186834 8.991095 6.939595 16 H 5.225385 6.112504 7.182448 7.968601 6.197317 17 H 5.286342 6.450080 7.517797 8.440433 6.701704 18 O 4.318370 5.211897 6.559927 7.325158 5.064669 19 H 2.780286 3.478565 4.565144 5.324964 3.597877 20 H 2.741527 3.948308 4.902153 5.870592 4.422694 21 O 2.398996 2.720713 4.115076 4.717601 2.332843 22 H 3.220953 3.683289 5.078156 5.681134 3.273166 23 H 2.130895 3.264252 4.448517 5.351126 3.535598 24 H 2.169041 3.394823 3.861837 4.943373 4.293650 25 O 3.661038 4.144874 3.660297 4.545318 5.226237 26 H 4.316828 4.539645 3.765589 4.480020 5.603301 27 H 6.036710 5.315133 3.927434 3.663635 6.005441 28 H 5.127765 4.189928 2.851114 2.374842 4.722120 29 H 5.123487 4.189966 2.854035 2.380866 4.720641 11 12 13 14 15 11 C 0.000000 12 C 1.537345 0.000000 13 C 2.564016 1.519437 0.000000 14 C 3.940354 2.583040 1.511547 0.000000 15 H 4.708172 3.496563 2.145028 1.088423 0.000000 16 H 4.263585 2.774181 2.157968 1.092657 1.789914 17 H 4.251917 2.921399 2.139432 1.094570 1.778960 18 O 2.818118 2.395167 1.215645 2.380682 2.524131 19 H 2.162967 1.096780 2.129055 2.881800 3.782347 20 H 2.182248 1.095477 2.139592 2.736053 3.774045 21 O 1.423519 2.431421 2.990426 4.448458 4.999778 22 H 1.930462 2.576815 2.596918 4.058792 4.431034 23 H 1.097170 2.145639 2.777477 4.145125 4.829311 24 H 2.738667 3.036434 4.258793 5.083070 6.065056 25 O 4.896122 5.300180 6.688074 7.416977 8.459549 26 H 5.664329 6.121833 7.551760 8.291348 9.342701 27 H 7.546460 8.263786 9.768102 10.693830 11.704388 28 H 6.564966 7.208179 8.689132 9.615378 10.588412 29 H 6.567875 7.526675 8.965629 10.071076 11.010451 16 17 18 19 20 16 H 0.000000 17 H 1.758063 0.000000 18 O 3.161163 3.017647 0.000000 19 H 2.658274 3.404015 3.036311 0.000000 20 H 2.892321 2.665252 3.150240 1.748174 0.000000 21 O 4.736300 5.032241 2.824470 2.681253 3.379666 22 H 4.489615 4.715986 2.094579 2.955323 3.584605 23 H 4.700513 4.279391 2.796714 3.053614 2.520030 24 H 5.317081 4.805280 4.902298 3.627961 2.432421 25 O 7.429369 7.116855 7.386854 5.535593 4.698868 26 H 8.243940 8.024327 8.246362 6.260050 5.570863 27 H 10.476314 10.732723 10.330445 8.057048 8.100413 28 H 9.312736 9.801951 9.252402 6.833389 7.204320 29 H 9.954503 10.223449 9.353006 7.377333 7.563192 21 22 23 24 25 21 O 0.000000 22 H 0.967722 0.000000 23 H 2.066062 2.259388 0.000000 24 H 4.106566 4.638809 2.670378 0.000000 25 O 6.043121 6.788494 5.011748 2.579511 0.000000 26 H 6.711714 7.514334 5.841247 3.515749 0.967335 27 H 8.030374 8.986744 8.014248 6.466229 4.477441 28 H 6.872293 7.836154 7.224479 6.021792 4.602662 29 H 6.832967 7.787833 7.017709 6.007812 4.593312 26 27 28 29 26 H 0.000000 27 H 3.694035 0.000000 28 H 4.091414 1.781270 0.000000 29 H 4.078488 1.781489 1.786946 0.000000 Stoichiometry C11H14O4 Framework group C1[X(C11H14O4)] Deg. of freedom 81 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 4.876272 -0.729674 0.660148 2 8 0 3.999228 0.305024 0.235529 3 6 0 2.669902 0.000602 0.070362 4 6 0 1.881945 1.078173 -0.362855 5 6 0 0.526899 0.899428 -0.576899 6 6 0 -0.074378 -0.343696 -0.356338 7 6 0 0.711176 -1.405516 0.071507 8 6 0 2.080979 -1.236322 0.283484 9 1 0 2.675129 -2.078738 0.610844 10 1 0 0.257750 -2.374081 0.231890 11 6 0 -1.567730 -0.501439 -0.564965 12 6 0 -2.371130 0.342759 0.437685 13 6 0 -3.875538 0.279329 0.234159 14 6 0 -4.715264 1.250486 1.031961 15 1 0 -5.768967 0.991012 0.948007 16 1 0 -4.409525 1.259695 2.080931 17 1 0 -4.562798 2.263165 0.645543 18 8 0 -4.385745 -0.505646 -0.541273 19 1 0 -2.154929 -0.002348 1.456058 20 1 0 -2.055650 1.391329 0.405382 21 8 0 -1.917872 -1.876173 -0.447018 22 1 0 -2.858361 -1.933362 -0.667689 23 1 0 -1.811656 -0.148260 -1.574690 24 1 0 -0.049902 1.749819 -0.923202 25 8 0 2.447037 2.300938 -0.583443 26 1 0 3.393396 2.226882 -0.397277 27 1 0 5.864189 -0.279046 0.725847 28 1 0 4.584842 -1.114212 1.641648 29 1 0 4.896491 -1.549774 -0.063150 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4791772 0.2534907 0.2286830 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 519 symmetry adapted cartesian basis functions of A symmetry. There are 489 symmetry adapted basis functions of A symmetry. 489 basis functions, 742 primitive gaussians, 519 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 976.6645671285 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 489 RedAO= T EigKep= 1.37D-06 NBF= 489 NBsUse= 488 1.00D-06 EigRej= 7.95D-07 NBFU= 488 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262020/Gau-377875.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999943 0.010595 0.000076 -0.001198 Ang= 1.22 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) = -728.716540794 A.U. after 12 cycles NFock= 12 Conv=0.98D-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 0.000008088 -0.000018069 0.000085575 2 8 -0.000275299 0.000131831 0.000014635 3 6 0.000686394 0.000193448 -0.000621189 4 6 0.000473517 -0.000795972 0.000632198 5 6 -0.000325462 0.000197610 -0.000300566 6 6 0.000706343 0.001688511 -0.000322985 7 6 0.000742282 0.000111253 -0.000284337 8 6 -0.000983093 -0.000304845 -0.000010799 9 1 -0.000006025 0.000024877 0.000005646 10 1 -0.000615293 -0.000060215 0.000479990 11 6 0.000940280 0.000663443 -0.000377734 12 6 0.000091483 0.000554605 0.000058189 13 6 -0.001109405 -0.001083691 0.000259684 14 6 0.000052059 0.000081038 -0.000269509 15 1 -0.000009023 0.000003197 -0.000045813 16 1 -0.000044316 0.000093860 0.000073236 17 1 -0.000029459 0.000003596 -0.000121552 18 8 0.000553303 0.000450316 -0.000354752 19 1 0.000076453 0.000052382 -0.000095924 20 1 0.000622126 0.000276930 0.000083786 21 8 -0.001403711 -0.000957906 0.000431432 22 1 -0.000454003 -0.000100813 0.000596339 23 1 0.000608420 -0.000878632 0.000180385 24 1 -0.000372391 -0.000366201 -0.000111821 25 8 0.000039848 0.000027299 0.000072438 26 1 0.000006541 0.000009742 -0.000053143 27 1 -0.000010249 -0.000009954 -0.000016025 28 1 0.000007317 0.000000076 -0.000009645 29 1 0.000023274 0.000012283 0.000022257 ------------------------------------------------------------------- Cartesian Forces: Max 0.001688511 RMS 0.000465797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002240434 RMS 0.000343066 Search for a local minimum. Step number 8 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 8 DE= -3.95D-04 DEPred=-5.66D-04 R= 6.98D-01 TightC=F SS= 1.41D+00 RLast= 2.94D-01 DXNew= 1.2000D+00 8.8069D-01 Trust test= 6.98D-01 RLast= 2.94D-01 DXMaxT set to 8.81D-01 ITU= 1 0 1 1 1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00176 0.00405 0.00597 0.00620 0.01414 Eigenvalues --- 0.01634 0.01709 0.02037 0.02096 0.02134 Eigenvalues --- 0.02157 0.02166 0.02176 0.02182 0.02213 Eigenvalues --- 0.02232 0.02275 0.03076 0.04100 0.04936 Eigenvalues --- 0.05364 0.06232 0.07230 0.07459 0.08123 Eigenvalues --- 0.09543 0.10108 0.10655 0.13213 0.14776 Eigenvalues --- 0.15963 0.15996 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16003 0.16016 0.16405 0.16568 Eigenvalues --- 0.18288 0.21859 0.22419 0.23441 0.23924 Eigenvalues --- 0.24403 0.24715 0.24994 0.25001 0.25003 Eigenvalues --- 0.26274 0.29043 0.29826 0.30928 0.31601 Eigenvalues --- 0.33959 0.34091 0.34309 0.34374 0.34385 Eigenvalues --- 0.34487 0.34506 0.35004 0.35066 0.35482 Eigenvalues --- 0.35816 0.36231 0.41161 0.42317 0.42368 Eigenvalues --- 0.43037 0.44521 0.45603 0.46911 0.47341 Eigenvalues --- 0.48091 0.50291 0.52125 0.53788 0.53929 Eigenvalues --- 0.97273 RFO step: Lambda=-3.17021689D-04 EMin= 1.76078775D-03 Quartic linear search produced a step of -0.20732. Iteration 1 RMS(Cart)= 0.09624633 RMS(Int)= 0.00199262 Iteration 2 RMS(Cart)= 0.00348673 RMS(Int)= 0.00002845 Iteration 3 RMS(Cart)= 0.00000460 RMS(Int)= 0.00002840 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002840 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68588 -0.00008 0.00013 -0.00036 -0.00024 2.68564 R2 2.05569 0.00002 -0.00000 0.00002 0.00002 2.05571 R3 2.06676 0.00000 -0.00003 0.00007 0.00004 2.06680 R4 2.06675 -0.00001 -0.00000 -0.00000 -0.00001 2.06675 R5 2.59592 0.00017 -0.00005 0.00027 0.00022 2.59614 R6 2.65216 0.00025 -0.00011 0.00162 0.00152 2.65368 R7 2.62000 -0.00055 0.00018 -0.00103 -0.00085 2.61915 R8 2.61433 -0.00070 0.00011 -0.00162 -0.00151 2.61282 R9 2.57942 -0.00004 0.00040 -0.00108 -0.00068 2.57874 R10 2.64260 0.00035 -0.00134 0.00244 0.00109 2.64370 R11 2.04910 0.00005 0.00090 -0.00018 0.00072 2.04982 R12 2.62366 0.00005 0.00036 -0.00211 -0.00175 2.62191 R13 2.86498 0.00021 -0.00213 0.00071 -0.00142 2.86357 R14 2.63881 0.00060 -0.00009 0.00173 0.00164 2.64044 R15 2.04356 -0.00075 -0.00027 -0.00032 -0.00059 2.04297 R16 2.04391 0.00000 0.00012 -0.00022 -0.00010 2.04382 R17 2.90516 -0.00003 -0.00255 0.00598 0.00343 2.90859 R18 2.69006 -0.00224 -0.00066 -0.00208 -0.00274 2.68732 R19 2.07335 0.00088 0.00057 -0.00089 -0.00032 2.07303 R20 2.87132 -0.00072 -0.00041 -0.00033 -0.00074 2.87058 R21 2.07261 0.00009 -0.00021 0.00034 0.00014 2.07275 R22 2.07015 -0.00052 0.00049 -0.00048 0.00001 2.07016 R23 2.85641 -0.00020 0.00062 -0.00149 -0.00087 2.85554 R24 2.29724 0.00024 -0.00022 0.00048 0.00026 2.29749 R25 2.05682 -0.00003 0.00001 -0.00002 -0.00001 2.05681 R26 2.06482 0.00008 -0.00007 0.00011 0.00004 2.06486 R27 2.06844 -0.00005 0.00002 -0.00005 -0.00002 2.06842 R28 1.82873 0.00004 -0.00006 -0.00035 -0.00041 1.82832 R29 1.82800 0.00004 0.00001 0.00001 0.00002 1.82802 A1 1.85133 0.00002 -0.00002 0.00012 0.00010 1.85143 A2 1.93868 0.00001 -0.00002 0.00008 0.00006 1.93874 A3 1.93876 -0.00004 -0.00006 -0.00008 -0.00014 1.93862 A4 1.91075 0.00000 0.00005 -0.00015 -0.00011 1.91064 A5 1.91110 0.00001 0.00006 0.00011 0.00017 1.91127 A6 1.91217 -0.00001 0.00000 -0.00007 -0.00007 1.91210 A7 2.06205 -0.00012 -0.00016 0.00017 0.00001 2.06205 A8 1.99354 -0.00013 0.00042 -0.00163 -0.00121 1.99233 A9 2.20220 0.00018 -0.00000 0.00002 0.00001 2.20221 A10 2.08743 -0.00005 -0.00041 0.00160 0.00119 2.08862 A11 2.09263 0.00011 0.00018 -0.00123 -0.00106 2.09157 A12 2.10047 -0.00006 0.00045 -0.00101 -0.00056 2.09991 A13 2.09006 -0.00006 -0.00062 0.00223 0.00161 2.09167 A14 2.10784 0.00022 -0.00019 -0.00004 -0.00024 2.10760 A15 2.05907 -0.00053 -0.00114 0.00558 0.00445 2.06352 A16 2.11626 0.00031 0.00129 -0.00554 -0.00424 2.11202 A17 2.07738 -0.00029 0.00080 0.00082 0.00163 2.07900 A18 2.08784 -0.00039 -0.00525 -0.00340 -0.00863 2.07921 A19 2.11783 0.00068 0.00447 0.00236 0.00684 2.12466 A20 2.10499 -0.00004 -0.00088 -0.00031 -0.00120 2.10379 A21 2.08685 -0.00017 -0.00059 0.00136 0.00077 2.08762 A22 2.09130 0.00021 0.00148 -0.00113 0.00035 2.09165 A23 2.09606 0.00004 0.00051 -0.00086 -0.00035 2.09572 A24 2.10372 -0.00003 -0.00011 -0.00009 -0.00020 2.10352 A25 2.08339 -0.00002 -0.00040 0.00094 0.00054 2.08394 A26 1.94752 0.00005 -0.00431 -0.00421 -0.00852 1.93899 A27 1.90854 0.00014 0.00233 0.00082 0.00316 1.91170 A28 1.88824 0.00011 0.00078 0.00275 0.00350 1.89174 A29 1.92594 -0.00010 -0.00029 0.00144 0.00115 1.92710 A30 1.88312 0.00034 0.00322 -0.00286 0.00035 1.88347 A31 1.90968 -0.00055 -0.00169 0.00215 0.00046 1.91014 A32 1.99011 -0.00033 -0.00155 0.00269 0.00114 1.99125 A33 1.90686 0.00010 0.00131 -0.00274 -0.00143 1.90543 A34 1.93466 0.00037 0.00096 -0.00458 -0.00362 1.93104 A35 1.88222 0.00006 -0.00050 0.00189 0.00139 1.88360 A36 1.89773 -0.00013 0.00035 0.00288 0.00322 1.90096 A37 1.84605 -0.00006 -0.00054 -0.00017 -0.00072 1.84533 A38 2.04039 -0.00037 -0.00024 0.00036 0.00024 2.04064 A39 2.12698 0.00024 -0.00116 0.00119 0.00015 2.12713 A40 2.11576 0.00014 0.00090 -0.00144 -0.00042 2.11534 A41 1.92191 -0.00003 -0.00011 -0.00006 -0.00016 1.92174 A42 1.93550 0.00016 0.00012 -0.00020 -0.00007 1.93542 A43 1.90785 -0.00015 0.00044 -0.00072 -0.00028 1.90757 A44 1.92511 -0.00003 -0.00009 0.00035 0.00026 1.92537 A45 1.90517 0.00009 -0.00030 0.00061 0.00030 1.90547 A46 1.86726 -0.00004 -0.00006 0.00003 -0.00004 1.86723 A47 1.85170 -0.00138 -0.00143 -0.00153 -0.00296 1.84875 A48 1.88109 -0.00007 0.00012 -0.00045 -0.00033 1.88075 D1 -3.14134 -0.00003 0.00043 -0.00393 -0.00349 3.13835 D2 -1.06652 -0.00000 0.00046 -0.00399 -0.00353 -1.07006 D3 1.06656 -0.00004 0.00040 -0.00408 -0.00368 1.06289 D4 -3.13121 -0.00001 0.00059 0.00483 0.00542 -3.12579 D5 0.00405 0.00000 0.00063 0.00285 0.00347 0.00752 D6 3.13318 0.00016 0.00085 0.00022 0.00106 3.13424 D7 -0.00051 0.00008 0.00030 0.00182 0.00213 0.00163 D8 -0.00254 0.00014 0.00081 0.00207 0.00287 0.00033 D9 -3.13622 0.00006 0.00026 0.00367 0.00394 -3.13228 D10 -3.13825 -0.00004 -0.00007 -0.00044 -0.00052 -3.13877 D11 -0.00067 -0.00004 -0.00014 -0.00201 -0.00214 -0.00281 D12 -0.00329 -0.00003 -0.00003 -0.00253 -0.00257 -0.00587 D13 3.13428 -0.00003 -0.00009 -0.00410 -0.00419 3.13010 D14 0.00903 -0.00016 -0.00085 0.00057 -0.00027 0.00877 D15 -3.12860 0.00017 0.00291 0.00191 0.00489 -3.12371 D16 -3.14042 -0.00007 -0.00030 -0.00104 -0.00134 3.14142 D17 0.00513 0.00025 0.00347 0.00031 0.00381 0.00895 D18 0.00961 0.00005 0.00112 0.00337 0.00449 0.01409 D19 -3.12408 -0.00004 0.00057 0.00499 0.00557 -3.11852 D20 -0.00955 0.00005 0.00009 -0.00272 -0.00264 -0.01219 D21 3.11430 0.00042 0.00589 -0.01717 -0.01118 3.10313 D22 3.12795 -0.00028 -0.00383 -0.00408 -0.00792 3.12003 D23 -0.03138 0.00009 0.00197 -0.01853 -0.01646 -0.04784 D24 0.00364 0.00006 0.00070 0.00225 0.00294 0.00658 D25 -3.12719 0.00002 -0.00068 0.01025 0.00954 -3.11765 D26 -3.11990 -0.00030 -0.00526 0.01701 0.01187 -3.10803 D27 0.03246 -0.00034 -0.00664 0.02502 0.01847 0.05093 D28 -1.13335 -0.00078 -0.02332 -0.11377 -0.13709 -1.27044 D29 3.01420 -0.00078 -0.02168 -0.11335 -0.13504 2.87915 D30 0.93559 -0.00026 -0.02144 -0.11803 -0.13948 0.79611 D31 1.99008 -0.00041 -0.01736 -0.12857 -0.14592 1.84416 D32 -0.14556 -0.00041 -0.01572 -0.12816 -0.14387 -0.28943 D33 -2.22416 0.00011 -0.01548 -0.13283 -0.14831 -2.37247 D34 0.00272 -0.00007 -0.00073 0.00037 -0.00034 0.00238 D35 -3.13490 -0.00008 -0.00067 0.00192 0.00125 -3.13365 D36 3.13353 -0.00003 0.00065 -0.00765 -0.00696 3.12657 D37 -0.00409 -0.00004 0.00071 -0.00609 -0.00537 -0.00946 D38 3.09179 0.00012 0.00558 -0.00588 -0.00029 3.09150 D39 -1.08419 0.00005 0.00485 -0.00364 0.00122 -1.08297 D40 0.94342 0.00025 0.00554 -0.00812 -0.00258 0.94084 D41 -1.06578 0.00026 0.00544 -0.00670 -0.00127 -1.06705 D42 1.04143 0.00019 0.00470 -0.00446 0.00024 1.04167 D43 3.06904 0.00039 0.00539 -0.00894 -0.00356 3.06548 D44 1.01979 -0.00026 0.00518 -0.00499 0.00018 1.01996 D45 3.12700 -0.00033 0.00444 -0.00275 0.00169 3.12868 D46 -1.12858 -0.00013 0.00513 -0.00723 -0.00211 -1.13069 D47 -3.05282 0.00004 0.00416 -0.01312 -0.00895 -3.06177 D48 1.08187 -0.00005 0.00820 -0.00934 -0.00114 1.08073 D49 -0.98754 -0.00007 0.00548 -0.00803 -0.00255 -0.99009 D50 -2.97428 -0.00007 -0.00030 0.01871 0.01843 -2.95585 D51 0.15649 0.00026 -0.01354 0.03001 0.01644 0.17293 D52 1.18800 -0.00002 -0.00060 0.01908 0.01850 1.20650 D53 -1.96442 0.00030 -0.01385 0.03038 0.01651 -1.94790 D54 -0.80596 0.00008 0.00011 0.01685 0.01699 -0.78897 D55 2.32480 0.00041 -0.01313 0.02815 0.01500 2.33980 D56 -2.95730 0.00014 -0.00582 0.00269 -0.00311 -2.96040 D57 -0.82159 0.00018 -0.00593 0.00296 -0.00294 -0.82453 D58 1.23300 0.00014 -0.00566 0.00243 -0.00321 1.22979 D59 0.19505 -0.00019 0.00742 -0.00854 -0.00114 0.19391 D60 2.33076 -0.00014 0.00732 -0.00828 -0.00098 2.32978 D61 -1.89784 -0.00019 0.00759 -0.00881 -0.00124 -1.89908 Item Value Threshold Converged? Maximum Force 0.002240 0.000450 NO RMS Force 0.000343 0.000300 NO Maximum Displacement 0.335927 0.001800 NO RMS Displacement 0.096227 0.001200 NO Predicted change in Energy=-1.999174D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.059227 0.464688 0.051910 2 8 0 0.021443 0.004148 1.395867 3 6 0 1.202453 -0.050748 2.095570 4 6 0 1.071438 -0.536150 3.406748 5 6 0 2.188677 -0.648789 4.213465 6 6 0 3.451744 -0.274371 3.742689 7 6 0 3.575049 0.200532 2.444883 8 6 0 2.452807 0.311689 1.619921 9 1 0 2.571146 0.677168 0.608906 10 1 0 4.550553 0.471109 2.065489 11 6 0 4.643176 -0.365696 4.674562 12 6 0 4.599177 0.743830 5.740409 13 6 0 5.727811 0.674322 6.754735 14 6 0 5.614924 1.570290 7.966297 15 1 0 6.552202 1.571241 8.519617 16 1 0 5.345679 2.588251 7.674393 17 1 0 4.814538 1.201559 8.615509 18 8 0 6.674374 -0.075121 6.611638 19 1 0 4.650082 1.721232 5.245255 20 1 0 3.641860 0.730119 6.272800 21 8 0 5.845116 -0.280629 3.919321 22 1 0 6.565492 -0.417517 4.550498 23 1 0 4.604610 -1.332290 5.191884 24 1 0 2.060112 -1.042648 5.215943 25 8 0 -0.151642 -0.907035 3.884953 26 1 0 -0.797315 -0.776869 3.176486 27 1 0 -0.966231 0.425297 -0.309019 28 1 0 0.425097 1.494018 -0.001087 29 1 0 0.689336 -0.180127 -0.567203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421178 0.000000 3 C 2.397747 1.373820 0.000000 4 C 3.644336 2.331963 1.404267 0.000000 5 C 4.805511 3.614151 2.411590 1.382644 0.000000 6 C 5.067271 4.165587 2.796841 2.418107 1.398984 7 C 4.261115 3.710406 2.411300 2.781357 2.402343 8 C 2.865536 2.460957 1.385997 2.412418 2.778264 9 H 2.581692 2.751954 2.147872 3.398409 3.859700 10 H 4.922048 4.602095 3.388659 3.862355 3.383257 11 C 6.562854 5.678648 4.311492 3.793906 2.513428 12 C 7.283413 6.354355 5.045190 4.419193 3.175131 13 C 8.780926 7.856795 6.535473 5.861405 4.553476 14 C 9.732711 8.769856 7.520844 6.772728 5.545018 15 H 10.727779 9.790525 8.515810 7.785968 6.520109 16 H 9.516215 8.628149 7.433296 6.800280 5.694129 17 H 9.822993 8.748187 7.558110 6.645421 5.449488 18 O 9.331752 8.454113 7.094884 6.471225 5.118769 19 H 7.044551 6.260229 4.994654 4.613304 3.569329 20 H 7.183675 6.117101 4.899970 4.052747 2.872975 21 O 6.999207 6.353274 4.993319 4.807913 3.686680 22 H 7.959087 7.276955 5.909600 5.613098 4.395860 23 H 7.092882 6.099281 4.775372 4.037804 2.694663 24 H 5.739586 4.454766 3.384697 2.123018 1.084720 25 O 4.076556 2.656268 2.401810 1.364611 2.377332 26 H 3.469598 2.109729 2.386358 1.898211 3.163524 27 H 1.087835 2.014821 3.272898 4.345504 5.617826 28 H 1.093705 2.081857 2.717822 4.019039 5.046215 29 H 1.093675 2.081750 2.714847 4.008122 5.032143 6 7 8 9 10 6 C 0.000000 7 C 1.387458 0.000000 8 C 2.418158 1.397263 0.000000 9 H 3.391383 2.146115 1.081541 0.000000 10 H 2.139187 1.081092 2.150461 2.466200 0.000000 11 C 1.515334 2.536332 3.819345 4.680858 2.741547 12 C 2.518774 3.493495 4.666055 5.518122 3.685346 13 C 3.892675 4.840835 6.101103 6.909106 4.839034 14 C 5.091266 6.043455 7.201357 8.012081 6.095951 15 H 5.986498 6.902512 8.123872 8.900983 6.846360 16 H 5.219184 6.015323 7.085765 7.827603 6.047670 17 H 5.270669 6.372991 7.436927 8.331475 6.595908 18 O 4.319249 5.200351 6.548930 7.309938 5.047420 19 H 2.770587 3.363081 4.467424 5.187270 3.418132 20 H 2.728847 3.864955 4.820602 5.764453 4.312108 21 O 2.399889 2.749308 4.140754 4.753431 2.382792 22 H 3.220011 3.709225 5.102372 5.717454 3.320377 23 H 2.132712 3.309918 4.482393 5.401535 3.609642 24 H 2.167340 3.394010 3.862617 4.944058 4.291750 25 O 3.661270 4.145929 3.660439 4.544861 5.226889 26 H 4.315970 4.539617 3.764459 4.478083 5.602808 27 H 6.035262 5.315799 3.927282 3.663204 6.006272 28 H 5.128708 4.192620 2.852574 2.375892 4.726147 29 H 5.120055 4.188664 2.852232 2.378950 4.718493 11 12 13 14 15 11 C 0.000000 12 C 1.539160 0.000000 13 C 2.566162 1.519046 0.000000 14 C 3.940540 2.582509 1.511087 0.000000 15 H 4.709623 3.496127 2.144502 1.088417 0.000000 16 H 4.268290 2.774788 2.157526 1.092678 1.790087 17 H 4.244610 2.919263 2.138815 1.094558 1.779139 18 O 2.821783 2.395028 1.215781 2.380107 2.523057 19 H 2.163564 1.096852 2.129801 2.890981 3.789723 20 H 2.181241 1.095484 2.141628 2.732545 3.771705 21 O 1.422070 2.432743 2.994204 4.456108 5.009202 22 H 1.927012 2.575075 2.598554 4.064805 4.439509 23 H 1.097002 2.147367 2.780391 4.140419 4.826739 24 H 2.724624 3.148558 4.332191 5.198902 6.158371 25 O 4.889460 5.360817 6.730848 7.486508 8.518420 26 H 5.657937 6.165092 7.582024 8.340759 9.384991 27 H 7.545012 8.226228 9.734929 10.635012 11.652675 28 H 6.566005 7.137962 8.627386 9.508908 10.495225 29 H 6.568363 7.478405 8.929003 10.007298 10.954943 16 17 18 19 20 16 H 0.000000 17 H 1.758046 0.000000 18 O 3.160447 3.017350 0.000000 19 H 2.671383 3.414047 3.031773 0.000000 20 H 2.884461 2.661901 3.155846 1.747760 0.000000 21 O 4.751891 5.031218 2.824618 2.682099 3.378582 22 H 4.503477 4.712915 2.092221 2.953935 3.582042 23 H 4.699221 4.264466 2.807151 3.054328 2.519683 24 H 5.479265 4.917354 4.916857 3.787854 2.600303 25 O 7.536406 7.175463 7.397391 5.640458 4.772080 26 H 8.324156 8.061640 8.253415 6.339909 5.618224 27 H 10.404491 10.661476 10.321083 8.004523 8.040383 28 H 9.182726 9.674629 9.232756 6.739898 7.091738 29 H 9.862523 10.161130 9.347057 7.286107 7.505437 21 22 23 24 25 21 O 0.000000 22 H 0.967503 0.000000 23 H 2.065009 2.256822 0.000000 24 H 4.072856 4.596961 2.561043 0.000000 25 O 6.029484 6.767753 4.950844 2.584915 0.000000 26 H 6.702235 7.498532 5.792333 3.520642 0.967348 27 H 8.048084 9.002894 8.023922 6.468294 4.475273 28 H 6.920663 7.878790 7.240393 6.027052 4.604236 29 H 6.835282 7.795924 7.058608 6.005644 4.588827 26 27 28 29 26 H 0.000000 27 H 3.690865 0.000000 28 H 4.092455 1.781231 0.000000 29 H 4.072032 1.781600 1.786917 0.000000 Stoichiometry C11H14O4 Framework group C1[X(C11H14O4)] Deg. of freedom 81 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 4.842923 -0.756420 0.742189 2 8 0 3.991476 0.279429 0.271233 3 6 0 2.661082 -0.009062 0.086278 4 6 0 1.901775 1.067757 -0.399395 5 6 0 0.549459 0.904354 -0.636552 6 6 0 -0.077437 -0.321430 -0.388335 7 6 0 0.679220 -1.382594 0.087523 8 6 0 2.047746 -1.229029 0.323949 9 1 0 2.621394 -2.070573 0.687902 10 1 0 0.207392 -2.339709 0.260930 11 6 0 -1.570834 -0.445145 -0.613496 12 6 0 -2.359386 0.295605 0.481259 13 6 0 -3.865308 0.273502 0.283234 14 6 0 -4.685441 1.180637 1.170856 15 1 0 -5.743647 0.947510 1.068374 16 1 0 -4.375956 1.088121 2.214698 17 1 0 -4.516709 2.221823 0.878422 18 8 0 -4.392021 -0.428833 -0.557849 19 1 0 -2.140170 -0.160635 1.454334 20 1 0 -2.026711 1.336414 0.559550 21 8 0 -1.934939 -1.819491 -0.643220 22 1 0 -2.877294 -1.839800 -0.861435 23 1 0 -1.815045 0.018240 -1.577368 24 1 0 -0.008563 1.748352 -1.027573 25 8 0 2.494275 2.271562 -0.648309 26 1 0 3.435724 2.185012 -0.443507 27 1 0 5.837029 -0.320407 0.813115 28 1 0 4.527310 -1.106955 1.728954 29 1 0 4.862123 -1.597772 0.043703 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4626268 0.2524671 0.2307842 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 519 symmetry adapted cartesian basis functions of A symmetry. There are 489 symmetry adapted basis functions of A symmetry. 489 basis functions, 742 primitive gaussians, 519 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 976.6793217344 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 489 RedAO= T EigKep= 1.46D-06 NBF= 489 NBsUse= 488 1.00D-06 EigRej= 8.35D-07 NBFU= 488 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262020/Gau-377875.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999920 -0.012429 0.000241 0.002532 Ang= -1.45 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) = -728.716786035 A.U. after 13 cycles NFock= 13 Conv=0.40D-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 0.000012015 -0.000019645 -0.000003015 2 8 -0.000131740 0.000072809 0.000023635 3 6 0.000182028 0.000060034 -0.000139301 4 6 0.000157820 -0.000394157 0.000005363 5 6 0.000504662 0.000274297 -0.000155352 6 6 -0.000081491 0.000138645 0.001035536 7 6 0.000377261 0.000150425 -0.000552037 8 6 -0.000214098 -0.000258618 0.000124788 9 1 0.000037481 0.000029345 -0.000015601 10 1 -0.000150442 0.000098988 0.000267611 11 6 0.000664380 0.001354458 -0.000340365 12 6 -0.000065973 0.000072481 -0.000293221 13 6 -0.001124101 -0.001229433 0.000394015 14 6 0.000136545 0.000220637 -0.000190575 15 1 -0.000008948 0.000048620 -0.000019378 16 1 -0.000048090 0.000120491 0.000086895 17 1 -0.000029261 0.000002875 -0.000120033 18 8 0.000457383 0.000368068 -0.000488695 19 1 0.000219699 0.000047025 -0.000027365 20 1 0.000550704 0.000174134 0.000227976 21 8 -0.001206591 -0.000710402 -0.000303374 22 1 0.000179526 0.000268707 0.000560970 23 1 0.000085745 -0.000785418 0.000095269 24 1 -0.000491771 -0.000116719 -0.000224371 25 8 0.000024954 -0.000012750 0.000091800 26 1 -0.000049638 0.000022804 -0.000025459 27 1 0.000001582 -0.000008387 -0.000017175 28 1 0.000011304 -0.000000221 0.000002465 29 1 -0.000000946 0.000010907 -0.000001007 ------------------------------------------------------------------- Cartesian Forces: Max 0.001354458 RMS 0.000377917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001031033 RMS 0.000253043 Search for a local minimum. Step number 9 out of a maximum of 148 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 6 7 8 9 DE= -2.45D-04 DEPred=-2.00D-04 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 3.52D-01 DXNew= 1.4811D+00 1.0567D+00 Trust test= 1.23D+00 RLast= 3.52D-01 DXMaxT set to 1.06D+00 ITU= 1 1 0 1 1 1 -1 0 0 Eigenvalues --- 0.00158 0.00392 0.00550 0.00620 0.01414 Eigenvalues --- 0.01601 0.01722 0.02037 0.02113 0.02136 Eigenvalues --- 0.02164 0.02168 0.02177 0.02191 0.02212 Eigenvalues --- 0.02232 0.02275 0.02969 0.04080 0.04986 Eigenvalues --- 0.05432 0.06122 0.07227 0.07461 0.08079 Eigenvalues --- 0.09657 0.10108 0.10654 0.13234 0.15070 Eigenvalues --- 0.15952 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16009 0.16015 0.16320 0.16474 Eigenvalues --- 0.18211 0.21859 0.22407 0.23376 0.23903 Eigenvalues --- 0.24346 0.24700 0.24972 0.25002 0.25037 Eigenvalues --- 0.26105 0.28548 0.29888 0.31204 0.31666 Eigenvalues --- 0.33998 0.34106 0.34312 0.34374 0.34384 Eigenvalues --- 0.34418 0.34491 0.35004 0.35066 0.35475 Eigenvalues --- 0.35820 0.36188 0.41621 0.42317 0.42417 Eigenvalues --- 0.43207 0.44919 0.45750 0.47164 0.47483 Eigenvalues --- 0.48082 0.50287 0.52126 0.53890 0.53933 Eigenvalues --- 0.97244 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 RFO step: Lambda=-1.51341691D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.61198 -0.61198 Iteration 1 RMS(Cart)= 0.05210659 RMS(Int)= 0.00067807 Iteration 2 RMS(Cart)= 0.00105617 RMS(Int)= 0.00000590 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000590 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68564 0.00001 -0.00015 0.00002 -0.00013 2.68551 R2 2.05571 0.00000 0.00001 0.00001 0.00002 2.05573 R3 2.06680 0.00000 0.00003 0.00003 0.00006 2.06686 R4 2.06675 -0.00001 -0.00000 -0.00002 -0.00002 2.06673 R5 2.59614 0.00009 0.00014 0.00019 0.00033 2.59647 R6 2.65368 0.00003 0.00093 0.00016 0.00109 2.65477 R7 2.61915 -0.00020 -0.00052 -0.00025 -0.00077 2.61838 R8 2.61282 -0.00010 -0.00092 0.00005 -0.00088 2.61194 R9 2.57874 0.00004 -0.00042 -0.00012 -0.00053 2.57821 R10 2.64370 -0.00012 0.00067 -0.00030 0.00037 2.64407 R11 2.04982 -0.00011 0.00044 -0.00058 -0.00014 2.04968 R12 2.62191 0.00031 -0.00107 0.00086 -0.00021 2.62171 R13 2.86357 -0.00040 -0.00087 -0.00153 -0.00239 2.86117 R14 2.64044 0.00000 0.00100 -0.00039 0.00062 2.64106 R15 2.04297 -0.00021 -0.00036 0.00002 -0.00034 2.04263 R16 2.04382 0.00003 -0.00006 0.00005 -0.00001 2.04381 R17 2.90859 -0.00043 0.00210 -0.00042 0.00168 2.91027 R18 2.68732 -0.00103 -0.00167 -0.00069 -0.00237 2.68496 R19 2.07303 0.00073 -0.00019 0.00192 0.00173 2.07476 R20 2.87058 -0.00066 -0.00045 -0.00153 -0.00198 2.86860 R21 2.07275 0.00006 0.00008 0.00022 0.00031 2.07306 R22 2.07016 -0.00037 0.00001 -0.00087 -0.00086 2.06930 R23 2.85554 0.00003 -0.00053 -0.00011 -0.00064 2.85490 R24 2.29749 0.00019 0.00016 0.00036 0.00052 2.29801 R25 2.05681 -0.00002 -0.00001 -0.00008 -0.00009 2.05672 R26 2.06486 0.00010 0.00002 0.00026 0.00028 2.06515 R27 2.06842 -0.00005 -0.00001 -0.00003 -0.00004 2.06838 R28 1.82832 0.00046 -0.00025 0.00135 0.00110 1.82941 R29 1.82802 0.00005 0.00001 0.00010 0.00012 1.82814 A1 1.85143 0.00002 0.00006 0.00021 0.00027 1.85169 A2 1.93874 -0.00001 0.00004 -0.00012 -0.00008 1.93866 A3 1.93862 0.00000 -0.00009 0.00015 0.00006 1.93868 A4 1.91064 0.00001 -0.00006 0.00005 -0.00001 1.91063 A5 1.91127 -0.00001 0.00010 -0.00018 -0.00008 1.91119 A6 1.91210 -0.00001 -0.00004 -0.00010 -0.00015 1.91196 A7 2.06205 -0.00008 0.00000 -0.00026 -0.00026 2.06179 A8 1.99233 0.00003 -0.00074 0.00014 -0.00060 1.99172 A9 2.20221 0.00005 0.00001 -0.00010 -0.00009 2.20212 A10 2.08862 -0.00007 0.00073 -0.00004 0.00069 2.08931 A11 2.09157 0.00012 -0.00065 0.00039 -0.00026 2.09132 A12 2.09991 0.00001 -0.00034 0.00000 -0.00034 2.09957 A13 2.09167 -0.00013 0.00099 -0.00038 0.00060 2.09227 A14 2.10760 0.00003 -0.00015 -0.00019 -0.00033 2.10727 A15 2.06352 -0.00056 0.00272 -0.00245 0.00026 2.06379 A16 2.11202 0.00053 -0.00260 0.00262 0.00001 2.11203 A17 2.07900 -0.00015 0.00100 -0.00037 0.00062 2.07963 A18 2.07921 0.00097 -0.00528 0.00771 0.00242 2.08163 A19 2.12466 -0.00082 0.00418 -0.00718 -0.00301 2.12165 A20 2.10379 0.00004 -0.00073 0.00053 -0.00020 2.10359 A21 2.08762 -0.00017 0.00047 -0.00032 0.00014 2.08776 A22 2.09165 0.00013 0.00021 -0.00021 -0.00000 2.09165 A23 2.09572 0.00003 -0.00021 -0.00031 -0.00052 2.09520 A24 2.10352 0.00002 -0.00012 0.00047 0.00034 2.10386 A25 2.08394 -0.00005 0.00033 -0.00015 0.00018 2.08412 A26 1.93899 0.00065 -0.00522 0.00443 -0.00078 1.93821 A27 1.91170 -0.00044 0.00193 -0.00491 -0.00297 1.90873 A28 1.89174 -0.00010 0.00214 -0.00176 0.00037 1.89212 A29 1.92710 -0.00006 0.00070 0.00178 0.00249 1.92958 A30 1.88347 0.00004 0.00022 -0.00002 0.00020 1.88367 A31 1.91014 -0.00009 0.00028 0.00046 0.00073 1.91088 A32 1.99125 -0.00053 0.00070 -0.00057 0.00013 1.99138 A33 1.90543 0.00017 -0.00087 0.00022 -0.00066 1.90477 A34 1.93104 0.00049 -0.00222 0.00277 0.00055 1.93158 A35 1.88360 0.00006 0.00085 -0.00274 -0.00190 1.88171 A36 1.90096 -0.00013 0.00197 -0.00185 0.00013 1.90108 A37 1.84533 -0.00003 -0.00044 0.00227 0.00183 1.84716 A38 2.04064 -0.00024 0.00015 -0.00125 -0.00112 2.03952 A39 2.12713 -0.00002 0.00009 0.00120 0.00128 2.12841 A40 2.11534 0.00027 -0.00026 0.00019 -0.00008 2.11526 A41 1.92174 0.00004 -0.00010 0.00040 0.00030 1.92205 A42 1.93542 0.00017 -0.00005 -0.00004 -0.00009 1.93533 A43 1.90757 -0.00016 -0.00017 -0.00006 -0.00024 1.90733 A44 1.92537 -0.00008 0.00016 -0.00016 -0.00000 1.92537 A45 1.90547 0.00007 0.00019 0.00066 0.00085 1.90632 A46 1.86723 -0.00005 -0.00002 -0.00081 -0.00083 1.86639 A47 1.84875 -0.00049 -0.00181 0.00001 -0.00180 1.84695 A48 1.88075 0.00002 -0.00020 0.00023 0.00003 1.88078 D1 3.13835 -0.00001 -0.00214 -0.00027 -0.00241 3.13594 D2 -1.07006 0.00001 -0.00216 -0.00015 -0.00231 -1.07236 D3 1.06289 -0.00001 -0.00225 -0.00026 -0.00251 1.06038 D4 -3.12579 0.00001 0.00332 0.00080 0.00412 -3.12167 D5 0.00752 0.00003 0.00213 0.00129 0.00342 0.01094 D6 3.13424 0.00007 0.00065 0.00131 0.00196 3.13620 D7 0.00163 0.00002 0.00131 -0.00006 0.00125 0.00287 D8 0.00033 0.00006 0.00176 0.00086 0.00262 0.00295 D9 -3.13228 0.00000 0.00241 -0.00052 0.00190 -3.13038 D10 -3.13877 -0.00002 -0.00032 -0.00112 -0.00144 -3.14021 D11 -0.00281 -0.00000 -0.00131 0.00034 -0.00097 -0.00377 D12 -0.00587 -0.00001 -0.00158 -0.00060 -0.00218 -0.00805 D13 3.13010 0.00001 -0.00256 0.00085 -0.00171 3.12839 D14 0.00877 -0.00009 -0.00016 -0.00182 -0.00198 0.00679 D15 -3.12371 0.00007 0.00299 0.00051 0.00352 -3.12019 D16 3.14142 -0.00004 -0.00082 -0.00044 -0.00127 3.14016 D17 0.00895 0.00012 0.00233 0.00189 0.00423 0.01318 D18 0.01409 0.00001 0.00275 -0.00130 0.00144 0.01553 D19 -3.11852 -0.00004 0.00341 -0.00268 0.00073 -3.11779 D20 -0.01219 0.00007 -0.00161 0.00250 0.00089 -0.01130 D21 3.10313 0.00026 -0.00684 0.00898 0.00216 3.10529 D22 3.12003 -0.00010 -0.00484 0.00008 -0.00477 3.11527 D23 -0.04784 0.00009 -0.01007 0.00656 -0.00349 -0.05133 D24 0.00658 -0.00003 0.00180 -0.00223 -0.00044 0.00614 D25 -3.11765 -0.00005 0.00584 -0.00248 0.00335 -3.11430 D26 -3.10803 -0.00025 0.00726 -0.00912 -0.00183 -3.10985 D27 0.05093 -0.00028 0.01131 -0.00937 0.00196 0.05289 D28 -1.27044 -0.00039 -0.08389 -0.00124 -0.08513 -1.35557 D29 2.87915 -0.00044 -0.08264 -0.00309 -0.08573 2.79343 D30 0.79611 -0.00002 -0.08536 0.00025 -0.08511 0.71100 D31 1.84416 -0.00018 -0.08930 0.00553 -0.08377 1.76040 D32 -0.28943 -0.00024 -0.08805 0.00368 -0.08436 -0.37379 D33 -2.37247 0.00019 -0.09076 0.00702 -0.08375 -2.45622 D34 0.00238 -0.00001 -0.00021 0.00131 0.00111 0.00348 D35 -3.13365 -0.00002 0.00077 -0.00013 0.00063 -3.13302 D36 3.12657 0.00002 -0.00426 0.00156 -0.00269 3.12388 D37 -0.00946 0.00000 -0.00328 0.00012 -0.00316 -0.01262 D38 3.09150 0.00018 -0.00018 0.00194 0.00177 3.09326 D39 -1.08297 0.00002 0.00075 -0.00181 -0.00106 -1.08403 D40 0.94084 0.00036 -0.00158 0.00265 0.00107 0.94192 D41 -1.06705 0.00001 -0.00078 -0.00006 -0.00083 -1.06789 D42 1.04167 -0.00014 0.00015 -0.00381 -0.00366 1.03801 D43 3.06548 0.00020 -0.00218 0.00065 -0.00153 3.06396 D44 1.01996 -0.00011 0.00011 0.00153 0.00164 1.02160 D45 3.12868 -0.00026 0.00103 -0.00222 -0.00119 3.12749 D46 -1.13069 0.00008 -0.00129 0.00224 0.00095 -1.12974 D47 -3.06177 0.00009 -0.00548 -0.02116 -0.02664 -3.08841 D48 1.08073 -0.00039 -0.00070 -0.02462 -0.02531 1.05542 D49 -0.99009 -0.00035 -0.00156 -0.02596 -0.02752 -1.01762 D50 -2.95585 -0.00017 0.01128 0.01665 0.02792 -2.92793 D51 0.17293 0.00021 0.01006 0.02869 0.03875 0.21168 D52 1.20650 -0.00008 0.01132 0.01873 0.03004 1.23655 D53 -1.94790 0.00029 0.01011 0.03077 0.04088 -1.90702 D54 -0.78897 -0.00001 0.01040 0.01843 0.02883 -0.76015 D55 2.33980 0.00036 0.00918 0.03048 0.03966 2.37947 D56 -2.96040 0.00017 -0.00190 0.00443 0.00253 -2.95787 D57 -0.82453 0.00022 -0.00180 0.00448 0.00267 -0.82186 D58 1.22979 0.00016 -0.00196 0.00342 0.00145 1.23125 D59 0.19391 -0.00020 -0.00070 -0.00754 -0.00823 0.18568 D60 2.32978 -0.00015 -0.00060 -0.00749 -0.00809 2.32170 D61 -1.89908 -0.00021 -0.00076 -0.00855 -0.00931 -1.90838 Item Value Threshold Converged? Maximum Force 0.001031 0.000450 NO RMS Force 0.000253 0.000300 YES Maximum Displacement 0.176552 0.001800 NO RMS Displacement 0.052100 0.001200 NO Predicted change in Energy=-7.936883D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.069179 0.497643 0.058810 2 8 0 0.025460 -0.000732 1.388948 3 6 0 1.200653 -0.057138 2.098593 4 6 0 1.064788 -0.586009 3.392972 5 6 0 2.175032 -0.702562 4.207951 6 6 0 3.435927 -0.291652 3.761848 7 6 0 3.564319 0.224718 2.480595 8 6 0 2.448633 0.340849 1.646921 9 1 0 2.570713 0.738465 0.648562 10 1 0 4.539019 0.520842 2.119144 11 6 0 4.621047 -0.390336 4.698945 12 6 0 4.612490 0.758503 5.724539 13 6 0 5.736630 0.689149 6.742289 14 6 0 5.631631 1.605699 7.938645 15 1 0 6.567637 1.605253 8.494020 16 1 0 5.374324 2.621841 7.629576 17 1 0 4.825126 1.257090 8.591356 18 8 0 6.679450 -0.067260 6.609144 19 1 0 4.698629 1.714825 5.193999 20 1 0 3.655163 0.796174 6.254813 21 8 0 5.823067 -0.374056 3.941575 22 1 0 6.540071 -0.488405 4.581900 23 1 0 4.548772 -1.336652 5.250928 24 1 0 2.044401 -1.132986 5.194929 25 8 0 -0.156109 -0.993779 3.845222 26 1 0 -0.796157 -0.854330 3.133340 27 1 0 -0.951506 0.450610 -0.314556 28 1 0 0.417439 1.534251 0.038420 29 1 0 0.717108 -0.118511 -0.570986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421110 0.000000 3 C 2.397651 1.373993 0.000000 4 C 3.644472 2.332137 1.404842 0.000000 5 C 4.805256 3.613863 2.411509 1.382179 0.000000 6 C 5.066603 4.164921 2.796043 2.417647 1.399182 7 C 4.260932 3.710262 2.410868 2.781613 2.402858 8 C 2.865045 2.460690 1.385588 2.413046 2.778928 9 H 2.581371 2.751889 2.147706 3.399093 3.860359 10 H 4.921889 4.601895 3.388093 3.862388 3.383529 11 C 6.560401 5.676908 4.309517 3.793525 2.514269 12 C 7.267063 6.357250 5.045134 4.453101 3.221172 13 C 8.765020 7.858222 6.534213 5.888129 4.587451 14 C 9.708783 8.769738 7.516967 6.806085 5.585179 15 H 10.705584 9.790879 8.512904 7.816883 6.556780 16 H 9.485424 8.627495 7.428877 6.841872 5.744096 17 H 9.797966 8.746061 7.551156 6.675354 5.484293 18 O 9.323180 8.457568 7.096646 6.491325 5.143843 19 H 7.020222 6.265785 4.995721 4.662868 3.631059 20 H 7.165114 6.122618 4.901727 4.100074 2.937115 21 O 6.995924 6.345669 4.986354 4.794487 3.672469 22 H 7.956323 7.271376 5.904421 5.603731 4.386258 23 H 7.098555 6.095894 4.773287 4.019155 2.669178 24 H 5.739353 4.454618 3.384768 2.122705 1.084645 25 O 4.075783 2.655634 2.401835 1.364329 2.377099 26 H 3.468338 2.108693 2.386098 1.898030 3.163192 27 H 1.087847 2.014968 3.273055 4.345778 5.617661 28 H 1.093736 2.081765 2.718502 4.020893 5.047519 29 H 1.093664 2.081728 2.713713 4.006545 5.030398 6 7 8 9 10 6 C 0.000000 7 C 1.387347 0.000000 8 C 2.418206 1.397589 0.000000 9 H 3.391502 2.146517 1.081537 0.000000 10 H 2.139026 1.080914 2.150606 2.466618 0.000000 11 C 1.514067 2.532990 3.816918 4.677997 2.737214 12 C 2.517793 3.450617 4.635049 5.471270 3.613966 13 C 3.890789 4.805899 6.074127 6.867239 4.778710 14 C 5.085931 5.997599 7.163597 7.954032 6.019743 15 H 5.983252 6.862002 8.089974 8.847482 6.777187 16 H 5.215855 5.961067 7.039514 7.755121 5.956239 17 H 5.258577 6.324304 7.396783 8.272806 6.520233 18 O 4.321793 5.180175 6.533761 7.284192 5.008733 19 H 2.769734 3.296914 4.419509 5.112955 3.302393 20 H 2.728792 3.818316 4.784946 5.710466 4.238015 21 O 2.395314 2.755890 4.142865 4.760193 2.402264 22 H 3.216661 3.712024 5.103100 5.721202 3.329858 23 H 2.132559 3.328929 4.495938 5.422232 3.641215 24 H 2.167466 3.394278 3.863154 4.944572 4.291703 25 O 3.660963 4.145904 3.660388 4.544762 5.226628 26 H 4.315340 4.539182 3.763848 4.477380 5.602124 27 H 6.034698 5.315691 3.926880 3.662852 6.006138 28 H 5.129240 4.193083 2.852583 2.375318 4.726926 29 H 5.118145 4.187669 2.851018 2.378562 4.717265 11 12 13 14 15 11 C 0.000000 12 C 1.540048 0.000000 13 C 2.566139 1.517998 0.000000 14 C 3.937143 2.580437 1.510746 0.000000 15 H 4.708947 3.494225 2.144383 1.088369 0.000000 16 H 4.269571 2.771567 2.157276 1.092829 1.790171 17 H 4.231610 2.917609 2.138327 1.094537 1.779617 18 O 2.826706 2.395149 1.216056 2.379976 2.522411 19 H 2.163978 1.097016 2.127594 2.900945 3.794118 20 H 2.182078 1.095027 2.140465 2.719751 3.761802 21 O 1.420818 2.434573 2.996978 4.464599 5.019641 22 H 1.925089 2.564366 2.588327 4.059344 4.437212 23 H 1.097918 2.148964 2.781913 4.129629 4.821646 24 H 2.727019 3.233155 4.398528 5.281722 6.232303 25 O 4.890215 5.416812 6.778614 7.550585 8.577589 26 H 5.657959 6.210394 7.621295 8.393996 9.434611 27 H 7.542925 8.217269 9.725591 10.620134 11.638802 28 H 6.564666 7.108599 8.599410 9.466069 10.455962 29 H 6.564054 7.454984 8.906847 9.976937 10.925859 16 17 18 19 20 16 H 0.000000 17 H 1.757608 0.000000 18 O 3.158464 3.020196 0.000000 19 H 2.685382 3.430387 3.016971 0.000000 20 H 2.859816 2.653429 3.165024 1.748733 0.000000 21 O 4.772643 5.027622 2.818411 2.682601 3.379395 22 H 4.507874 4.697183 2.075213 2.935949 3.573720 23 H 4.691393 4.238199 2.827702 3.055685 2.520966 24 H 5.578047 4.998060 4.961799 3.892936 2.727556 25 O 7.614442 7.239122 7.431189 5.720508 4.851377 26 H 8.388965 8.114607 8.281630 6.406211 5.681726 27 H 10.384585 10.645898 10.316846 7.991649 8.031029 28 H 9.131221 9.625863 9.216942 6.703819 7.047777 29 H 9.820815 10.134920 9.333082 7.242147 7.487347 21 22 23 24 25 21 O 0.000000 22 H 0.968084 0.000000 23 H 2.065145 2.265479 0.000000 24 H 4.052799 4.582830 2.513262 0.000000 25 O 6.011978 6.755510 4.922344 2.585214 0.000000 26 H 6.685658 7.486819 5.769322 3.520877 0.967411 27 H 8.042982 8.998930 8.026330 6.468204 4.474669 28 H 6.935204 7.888026 7.244324 6.029158 4.605608 29 H 6.819042 7.784340 7.075323 6.003054 4.586011 26 27 28 29 26 H 0.000000 27 H 3.689849 0.000000 28 H 4.093490 1.781258 0.000000 29 H 4.068591 1.781551 1.786840 0.000000 Stoichiometry C11H14O4 Framework group C1[X(C11H14O4)] Deg. of freedom 81 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 4.822084 -0.795337 0.774595 2 8 0 3.991392 0.251462 0.291150 3 6 0 2.658176 -0.017258 0.095752 4 6 0 1.921487 1.068177 -0.406944 5 6 0 0.569002 0.925642 -0.653694 6 6 0 -0.080092 -0.287794 -0.400792 7 6 0 0.654173 -1.357493 0.090460 8 6 0 2.023378 -1.224945 0.337369 9 1 0 2.579896 -2.072932 0.712774 10 1 0 0.165556 -2.305824 0.264526 11 6 0 -1.571706 -0.392949 -0.638344 12 6 0 -2.362155 0.265622 0.507614 13 6 0 -3.866811 0.258213 0.306933 14 6 0 -4.683364 1.126941 1.234784 15 1 0 -5.742355 0.901890 1.123261 16 1 0 -4.373050 0.987029 2.273247 17 1 0 -4.510851 2.179602 0.989516 18 8 0 -4.397236 -0.410997 -0.558861 19 1 0 -2.145864 -0.263305 1.444042 20 1 0 -2.029745 1.297262 0.663520 21 8 0 -1.932226 -1.760811 -0.771401 22 1 0 -2.879908 -1.765982 -0.969034 23 1 0 -1.813539 0.141469 -1.566428 24 1 0 0.029269 1.773880 -1.060678 25 8 0 2.537027 2.258839 -0.661554 26 1 0 3.475262 2.157472 -0.448663 27 1 0 5.822889 -0.375691 0.850076 28 1 0 4.493551 -1.134380 1.761192 29 1 0 4.832201 -1.641343 0.081578 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4600264 0.2513789 0.2315757 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 519 symmetry adapted cartesian basis functions of A symmetry. There are 489 symmetry adapted basis functions of A symmetry. 489 basis functions, 742 primitive gaussians, 519 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 976.6385291309 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 489 RedAO= T EigKep= 1.49D-06 NBF= 489 NBsUse= 488 1.00D-06 EigRej= 8.55D-07 NBFU= 488 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262020/Gau-377875.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999933 -0.011488 0.000588 0.001603 Ang= -1.33 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) = -728.716885039 A.U. after 12 cycles NFock= 12 Conv=0.59D-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 0.000014595 0.000015260 -0.000062787 2 8 0.000001012 -0.000005924 0.000024975 3 6 -0.000365453 -0.000219229 0.000284742 4 6 -0.000092383 0.000200573 -0.000644586 5 6 0.001131562 0.000159305 -0.000027615 6 6 -0.000710417 -0.000491766 0.001018026 7 6 -0.000238780 0.000163039 -0.000843316 8 6 0.000391775 -0.000016857 0.000281041 9 1 0.000025664 0.000018850 -0.000023293 10 1 0.000031353 0.000100818 0.000118346 11 6 0.000086155 0.000985919 0.000042630 12 6 -0.000161194 -0.000622545 -0.000438600 13 6 -0.000011839 -0.000184395 0.000105365 14 6 0.000040847 0.000040077 0.000110519 15 1 -0.000006697 0.000054698 0.000025055 16 1 -0.000013803 0.000039304 0.000008650 17 1 -0.000009396 0.000016512 -0.000019821 18 8 -0.000016975 0.000080689 -0.000250427 19 1 0.000182430 0.000033358 0.000047494 20 1 0.000138425 0.000081559 0.000028339 21 8 -0.000156579 -0.000396934 0.000012895 22 1 0.000270974 0.000265385 0.000217803 23 1 -0.000050953 -0.000267312 -0.000061188 24 1 -0.000356566 0.000016077 -0.000081535 25 8 -0.000097760 -0.000063708 0.000102440 26 1 -0.000021583 0.000010529 0.000019259 27 1 0.000001662 -0.000003196 0.000007284 28 1 -0.000003588 -0.000006747 -0.000002809 29 1 -0.000002487 -0.000003338 0.000001119 ------------------------------------------------------------------- Cartesian Forces: Max 0.001131562 RMS 0.000289137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000602348 RMS 0.000152258 Search for a local minimum. Step number 10 out of a maximum of 148 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 6 7 8 9 10 DE= -9.90D-05 DEPred=-7.94D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 2.30D-01 DXNew= 1.7771D+00 6.8989D-01 Trust test= 1.25D+00 RLast= 2.30D-01 DXMaxT set to 1.06D+00 ITU= 1 1 1 0 1 1 1 -1 0 0 Eigenvalues --- 0.00138 0.00379 0.00526 0.00620 0.01414 Eigenvalues --- 0.01545 0.01715 0.02037 0.02121 0.02134 Eigenvalues --- 0.02163 0.02174 0.02179 0.02187 0.02215 Eigenvalues --- 0.02232 0.02248 0.02989 0.04112 0.05009 Eigenvalues --- 0.05428 0.06071 0.07228 0.07462 0.08067 Eigenvalues --- 0.09621 0.10109 0.10652 0.13211 0.15122 Eigenvalues --- 0.15951 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16007 0.16027 0.16343 0.16510 Eigenvalues --- 0.18475 0.21846 0.22422 0.23222 0.23946 Eigenvalues --- 0.24415 0.24583 0.24996 0.25005 0.25037 Eigenvalues --- 0.25729 0.28829 0.30082 0.31217 0.31592 Eigenvalues --- 0.33987 0.34045 0.34311 0.34374 0.34384 Eigenvalues --- 0.34399 0.34489 0.35004 0.35066 0.35485 Eigenvalues --- 0.35821 0.36129 0.41967 0.42311 0.42450 Eigenvalues --- 0.43194 0.44582 0.46107 0.47305 0.47815 Eigenvalues --- 0.49253 0.50287 0.52138 0.53907 0.53930 Eigenvalues --- 0.97284 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 RFO step: Lambda=-3.50797576D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.75491 -0.97447 0.21956 Iteration 1 RMS(Cart)= 0.01838932 RMS(Int)= 0.00012110 Iteration 2 RMS(Cart)= 0.00015715 RMS(Int)= 0.00000297 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000297 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68551 0.00005 -0.00004 0.00013 0.00009 2.68560 R2 2.05573 -0.00000 0.00001 -0.00002 -0.00001 2.05573 R3 2.06686 -0.00001 0.00003 -0.00004 -0.00001 2.06685 R4 2.06673 -0.00000 -0.00001 0.00001 -0.00001 2.06672 R5 2.59647 0.00001 0.00020 -0.00007 0.00013 2.59660 R6 2.65477 -0.00036 0.00049 -0.00128 -0.00079 2.65398 R7 2.61838 0.00018 -0.00040 0.00068 0.00028 2.61866 R8 2.61194 0.00042 -0.00033 0.00121 0.00088 2.61282 R9 2.57821 0.00016 -0.00025 0.00043 0.00018 2.57839 R10 2.64407 -0.00051 0.00004 -0.00121 -0.00117 2.64290 R11 2.04968 -0.00004 -0.00026 0.00010 -0.00016 2.04952 R12 2.62171 0.00056 0.00023 0.00129 0.00152 2.62322 R13 2.86117 0.00011 -0.00150 0.00220 0.00070 2.86188 R14 2.64106 -0.00030 0.00011 -0.00072 -0.00062 2.64044 R15 2.04263 0.00002 -0.00012 0.00003 -0.00009 2.04254 R16 2.04381 0.00003 0.00002 0.00007 0.00008 2.04389 R17 2.91027 -0.00060 0.00051 -0.00168 -0.00117 2.90910 R18 2.68496 -0.00003 -0.00119 0.00095 -0.00023 2.68473 R19 2.07476 0.00020 0.00138 -0.00043 0.00095 2.07571 R20 2.86860 -0.00003 -0.00133 0.00158 0.00025 2.86885 R21 2.07306 0.00002 0.00020 0.00000 0.00021 2.07327 R22 2.06930 -0.00010 -0.00065 0.00006 -0.00059 2.06871 R23 2.85490 0.00019 -0.00030 0.00064 0.00034 2.85524 R24 2.29801 -0.00004 0.00034 -0.00017 0.00017 2.29818 R25 2.05672 0.00001 -0.00007 0.00008 0.00001 2.05673 R26 2.06515 0.00004 0.00021 -0.00002 0.00018 2.06533 R27 2.06838 -0.00001 -0.00002 0.00000 -0.00002 2.06835 R28 1.82941 0.00031 0.00092 0.00011 0.00103 1.83044 R29 1.82814 0.00000 0.00008 -0.00008 0.00001 1.82815 A1 1.85169 -0.00001 0.00018 -0.00026 -0.00008 1.85161 A2 1.93866 0.00001 -0.00008 0.00017 0.00009 1.93875 A3 1.93868 -0.00000 0.00008 -0.00009 -0.00001 1.93868 A4 1.91063 0.00000 0.00001 -0.00003 -0.00002 1.91061 A5 1.91119 0.00000 -0.00010 0.00009 -0.00001 1.91118 A6 1.91196 0.00000 -0.00010 0.00011 0.00002 1.91198 A7 2.06179 0.00001 -0.00020 0.00022 0.00003 2.06182 A8 1.99172 0.00011 -0.00019 0.00049 0.00030 1.99203 A9 2.20212 0.00005 -0.00007 0.00037 0.00029 2.20241 A10 2.08931 -0.00015 0.00026 -0.00086 -0.00060 2.08871 A11 2.09132 0.00013 0.00004 0.00041 0.00045 2.09177 A12 2.09957 0.00005 -0.00013 0.00028 0.00014 2.09972 A13 2.09227 -0.00018 0.00010 -0.00069 -0.00059 2.09167 A14 2.10727 0.00007 -0.00020 0.00067 0.00047 2.10774 A15 2.06379 -0.00041 -0.00078 -0.00178 -0.00256 2.06122 A16 2.11203 0.00034 0.00094 0.00115 0.00209 2.11412 A17 2.07963 -0.00020 0.00011 -0.00117 -0.00106 2.07856 A18 2.08163 0.00050 0.00372 -0.00046 0.00327 2.08489 A19 2.12165 -0.00030 -0.00377 0.00158 -0.00220 2.11945 A20 2.10359 0.00008 0.00011 0.00045 0.00056 2.10415 A21 2.08776 -0.00013 -0.00006 -0.00063 -0.00069 2.08707 A22 2.09165 0.00005 -0.00008 0.00021 0.00014 2.09178 A23 2.09520 0.00008 -0.00032 0.00051 0.00020 2.09539 A24 2.10386 -0.00002 0.00030 -0.00025 0.00006 2.10392 A25 2.08412 -0.00006 0.00002 -0.00027 -0.00026 2.08386 A26 1.93821 0.00032 0.00128 0.00084 0.00212 1.94033 A27 1.90873 0.00011 -0.00294 0.00427 0.00133 1.91006 A28 1.89212 -0.00018 -0.00049 -0.00155 -0.00203 1.89008 A29 1.92958 -0.00029 0.00162 -0.00142 0.00020 1.92978 A30 1.88367 0.00006 0.00007 -0.00075 -0.00067 1.88300 A31 1.91088 -0.00002 0.00045 -0.00152 -0.00107 1.90980 A32 1.99138 -0.00022 -0.00015 0.00116 0.00101 1.99239 A33 1.90477 0.00013 -0.00019 -0.00037 -0.00055 1.90422 A34 1.93158 0.00015 0.00121 -0.00009 0.00112 1.93270 A35 1.88171 -0.00009 -0.00174 -0.00155 -0.00328 1.87843 A36 1.90108 0.00005 -0.00061 0.00128 0.00066 1.90175 A37 1.84716 -0.00001 0.00154 -0.00062 0.00092 1.84807 A38 2.03952 0.00008 -0.00090 0.00093 0.00001 2.03953 A39 2.12841 -0.00026 0.00093 -0.00091 -0.00000 2.12841 A40 2.11526 0.00018 0.00003 -0.00002 -0.00001 2.11525 A41 1.92205 0.00008 0.00026 0.00070 0.00096 1.92300 A42 1.93533 0.00001 -0.00005 -0.00049 -0.00054 1.93479 A43 1.90733 -0.00002 -0.00012 0.00007 -0.00004 1.90729 A44 1.92537 -0.00004 -0.00006 -0.00020 -0.00026 1.92511 A45 1.90632 -0.00001 0.00057 -0.00018 0.00039 1.90671 A46 1.86639 -0.00002 -0.00062 0.00009 -0.00053 1.86586 A47 1.84695 0.00006 -0.00071 0.00121 0.00050 1.84745 A48 1.88078 0.00004 0.00010 0.00013 0.00023 1.88101 D1 3.13594 -0.00000 -0.00105 0.00013 -0.00092 3.13502 D2 -1.07236 -0.00000 -0.00097 0.00002 -0.00095 -1.07331 D3 1.06038 0.00001 -0.00109 0.00022 -0.00086 1.05951 D4 -3.12167 0.00002 0.00192 0.00076 0.00268 -3.11900 D5 0.01094 0.00003 0.00182 0.00113 0.00295 0.01390 D6 3.13620 -0.00001 0.00125 -0.00224 -0.00099 3.13522 D7 0.00287 -0.00002 0.00047 -0.00126 -0.00079 0.00209 D8 0.00295 -0.00002 0.00135 -0.00259 -0.00125 0.00170 D9 -3.13038 -0.00003 0.00057 -0.00161 -0.00105 -3.13143 D10 -3.14021 0.00002 -0.00097 0.00191 0.00094 -3.13927 D11 -0.00377 0.00001 -0.00026 0.00081 0.00055 -0.00322 D12 -0.00805 0.00003 -0.00108 0.00231 0.00123 -0.00682 D13 3.12839 0.00003 -0.00037 0.00122 0.00085 3.12924 D14 0.00679 -0.00001 -0.00143 0.00140 -0.00004 0.00675 D15 -3.12019 -0.00000 0.00158 -0.00127 0.00031 -3.11987 D16 3.14016 -0.00000 -0.00066 0.00043 -0.00023 3.13992 D17 0.01318 0.00000 0.00236 -0.00224 0.00011 0.01330 D18 0.01553 -0.00002 0.00010 -0.00086 -0.00075 0.01478 D19 -3.11779 -0.00002 -0.00067 0.00012 -0.00056 -3.11835 D20 -0.01130 0.00003 0.00125 0.00009 0.00134 -0.00996 D21 3.10529 0.00006 0.00408 -0.00242 0.00167 3.10695 D22 3.11527 0.00002 -0.00186 0.00281 0.00094 3.11621 D23 -0.05133 0.00006 0.00098 0.00029 0.00127 -0.05006 D24 0.00614 -0.00003 -0.00097 -0.00038 -0.00136 0.00478 D25 -3.11430 -0.00006 0.00043 -0.00217 -0.00173 -3.11604 D26 -3.10985 -0.00007 -0.00399 0.00222 -0.00177 -3.11163 D27 0.05289 -0.00011 -0.00258 0.00044 -0.00214 0.05074 D28 -1.35557 -0.00013 -0.03417 0.00278 -0.03139 -1.38696 D29 2.79343 -0.00005 -0.03507 0.00112 -0.03395 2.75948 D30 0.71100 0.00001 -0.03363 0.00140 -0.03222 0.67878 D31 1.76040 -0.00010 -0.03120 0.00016 -0.03104 1.72936 D32 -0.37379 -0.00002 -0.03210 -0.00150 -0.03360 -0.40739 D33 -2.45622 0.00005 -0.03066 -0.00122 -0.03187 -2.48809 D34 0.00348 -0.00000 0.00091 -0.00083 0.00008 0.00356 D35 -3.13302 -0.00000 0.00020 0.00025 0.00046 -3.13256 D36 3.12388 0.00003 -0.00050 0.00095 0.00044 3.12432 D37 -0.01262 0.00003 -0.00121 0.00203 0.00082 -0.01180 D38 3.09326 0.00003 0.00140 -0.00109 0.00031 3.09357 D39 -1.08403 -0.00014 -0.00107 -0.00256 -0.00363 -1.08766 D40 0.94192 0.00001 0.00138 -0.00358 -0.00221 0.93971 D41 -1.06789 0.00019 -0.00035 0.00392 0.00357 -1.06431 D42 1.03801 0.00002 -0.00282 0.00245 -0.00037 1.03764 D43 3.06396 0.00017 -0.00037 0.00143 0.00106 3.06502 D44 1.02160 0.00002 0.00120 0.00077 0.00197 1.02357 D45 3.12749 -0.00014 -0.00127 -0.00070 -0.00197 3.12553 D46 -1.12974 0.00000 0.00118 -0.00172 -0.00054 -1.13029 D47 -3.08841 -0.00003 -0.01815 -0.00343 -0.02157 -3.10998 D48 1.05542 -0.00031 -0.01886 -0.00640 -0.02526 1.03016 D49 -1.01762 -0.00019 -0.02022 -0.00367 -0.02389 -1.04150 D50 -2.92793 -0.00004 0.01703 0.00194 0.01897 -2.90897 D51 0.21168 0.00004 0.02565 -0.00193 0.02372 0.23540 D52 1.23655 0.00001 0.01862 0.00276 0.02138 1.25792 D53 -1.90702 0.00008 0.02723 -0.00111 0.02612 -1.88090 D54 -0.76015 0.00004 0.01803 0.00365 0.02168 -0.73847 D55 2.37947 0.00012 0.02665 -0.00022 0.02643 2.40589 D56 -2.95787 0.00005 0.00259 -0.00083 0.00175 -2.95612 D57 -0.82186 0.00005 0.00266 -0.00095 0.00171 -0.82014 D58 1.23125 0.00002 0.00180 -0.00109 0.00071 1.23196 D59 0.18568 -0.00003 -0.00596 0.00301 -0.00296 0.18273 D60 2.32170 -0.00002 -0.00589 0.00289 -0.00300 2.31870 D61 -1.90838 -0.00006 -0.00675 0.00275 -0.00400 -1.91238 Item Value Threshold Converged? Maximum Force 0.000602 0.000450 NO RMS Force 0.000152 0.000300 YES Maximum Displacement 0.066593 0.001800 NO RMS Displacement 0.018375 0.001200 NO Predicted change in Energy=-1.725509D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.072645 0.503234 0.056556 2 8 0 0.025396 -0.004702 1.382999 3 6 0 1.197472 -0.059175 2.098063 4 6 0 1.059472 -0.600806 3.386472 5 6 0 2.166922 -0.718071 4.205931 6 6 0 3.427002 -0.295464 3.770525 7 6 0 3.557190 0.235375 2.494509 8 6 0 2.444994 0.352254 1.656834 9 1 0 2.569386 0.760793 0.663133 10 1 0 4.531436 0.542444 2.141201 11 6 0 4.611489 -0.395929 4.708834 12 6 0 4.620768 0.765748 5.718918 13 6 0 5.745331 0.695380 6.736325 14 6 0 5.641269 1.611629 7.933223 15 1 0 6.577669 1.612489 8.487944 16 1 0 5.382677 2.627564 7.624199 17 1 0 4.835287 1.262758 8.586421 18 8 0 6.690190 -0.058070 6.600091 19 1 0 4.723256 1.713291 5.175464 20 1 0 3.664823 0.826160 6.248934 21 8 0 5.814025 -0.409296 3.952458 22 1 0 6.530929 -0.503590 4.596972 23 1 0 4.525027 -1.333790 5.274046 24 1 0 2.031691 -1.159147 5.187478 25 8 0 -0.160661 -1.020953 3.829647 26 1 0 -0.798871 -0.878634 3.116678 27 1 0 -0.945768 0.451887 -0.322396 28 1 0 0.413937 1.542290 0.045085 29 1 0 0.727952 -0.104168 -0.574102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421156 0.000000 3 C 2.397768 1.374062 0.000000 4 C 3.644321 2.332072 1.404424 0.000000 5 C 4.805715 3.614412 2.411863 1.382645 0.000000 6 C 5.067859 4.166023 2.797099 2.417835 1.398563 7 C 4.261152 3.710345 2.410850 2.780898 2.402264 8 C 2.865610 2.461068 1.385737 2.412394 2.778636 9 H 2.582245 2.752467 2.147911 3.398583 3.860108 10 H 4.922205 4.602025 3.388085 3.861639 3.382741 11 C 6.561501 5.678599 4.311037 3.795713 2.516465 12 C 7.267508 6.364843 5.050746 4.471085 3.242253 13 C 8.765592 7.865486 6.539560 5.904141 4.604970 14 C 9.709789 8.778154 7.522500 6.823538 5.602793 15 H 10.706731 9.799379 8.518894 7.834167 6.574331 16 H 9.485697 8.636079 7.434560 6.860817 5.763585 17 H 9.798889 8.753901 7.555130 6.690972 5.498412 18 O 9.323348 8.464064 7.101986 6.505912 5.160190 19 H 7.021086 6.277275 5.004317 4.688161 3.658737 20 H 7.166141 6.132951 4.909315 4.125261 2.966853 21 O 6.998157 6.346183 4.987377 4.791950 3.668917 22 H 7.958549 7.273271 5.906591 5.604605 4.386739 23 H 7.100744 6.095358 4.773272 4.013759 2.660947 24 H 5.738269 4.453316 3.383835 2.121456 1.084559 25 O 4.076002 2.655837 2.401650 1.364424 2.377177 26 H 3.468926 2.109222 2.386310 1.898267 3.163571 27 H 1.087844 2.014945 3.273115 4.345671 5.618130 28 H 1.093731 2.081865 2.719069 4.021747 5.049240 29 H 1.093660 2.081760 2.713474 4.005334 5.029536 6 7 8 9 10 6 C 0.000000 7 C 1.388149 0.000000 8 C 2.419002 1.397262 0.000000 9 H 3.392207 2.146103 1.081581 0.000000 10 H 2.139290 1.080867 2.150355 2.466171 0.000000 11 C 1.514440 2.532455 3.816830 4.677167 2.734903 12 C 2.519421 3.436467 4.626608 5.456111 3.585791 13 C 3.892607 4.795057 6.067223 6.853799 4.755218 14 C 5.086062 5.984736 7.155086 7.938173 5.993530 15 H 5.985067 6.851350 8.082776 8.832858 6.753755 16 H 5.217237 5.947159 7.029685 7.736658 5.927529 17 H 5.253967 6.308759 7.386589 8.256195 6.492459 18 O 4.325644 5.172775 6.528848 7.273172 4.990244 19 H 2.772945 3.275892 4.407228 5.089945 3.257979 20 H 2.730771 3.802147 4.774931 5.692577 4.207729 21 O 2.396651 2.763063 4.147315 4.766177 2.414848 22 H 3.218803 3.716120 5.106051 5.724297 3.335112 23 H 2.131749 3.335388 4.500390 5.428842 3.651714 24 H 2.168086 3.394690 3.862719 4.944186 4.292312 25 O 3.660759 4.145283 3.660089 4.544732 5.225977 26 H 4.315739 4.539094 3.764158 4.478031 5.602070 27 H 6.035864 5.315868 3.927409 3.663741 6.006436 28 H 5.131745 4.193774 2.852912 2.374591 4.727282 29 H 5.118325 4.187630 2.851951 2.381132 4.717782 11 12 13 14 15 11 C 0.000000 12 C 1.539431 0.000000 13 C 2.566568 1.518128 0.000000 14 C 3.935405 2.580714 1.510928 0.000000 15 H 4.709700 3.494844 2.145237 1.088376 0.000000 16 H 4.270315 2.770733 2.157121 1.092927 1.790095 17 H 4.223387 2.918152 2.138446 1.094525 1.779860 18 O 2.830547 2.395339 1.216144 2.380204 2.523374 19 H 2.163110 1.097125 2.125339 2.908318 3.797569 20 H 2.182106 1.094713 2.140833 2.712955 3.757146 21 O 1.420696 2.434126 2.995822 4.467715 5.024082 22 H 1.925709 2.553174 2.575175 4.049224 4.429406 23 H 1.098418 2.148287 2.782972 4.122222 4.819029 24 H 2.732574 3.269705 4.430499 5.314637 6.264260 25 O 4.892550 5.442767 6.802597 7.578405 8.604641 26 H 5.660386 6.232827 7.642378 8.418783 9.458833 27 H 7.544215 8.220845 9.729113 10.624937 11.643504 28 H 6.567092 7.105830 8.597309 9.463219 10.453630 29 H 6.563262 7.450696 8.902568 9.972924 10.921848 16 17 18 19 20 16 H 0.000000 17 H 1.757329 0.000000 18 O 3.157692 3.021714 0.000000 19 H 2.695744 3.442405 3.006012 0.000000 20 H 2.843841 2.650367 3.171438 1.749177 0.000000 21 O 4.784377 5.022679 2.810869 2.681584 3.379234 22 H 4.504078 4.680907 2.058237 2.918372 3.565358 23 H 4.685201 4.220207 2.841441 3.055113 2.521060 24 H 5.613012 5.027781 4.990938 3.936441 2.781233 25 O 7.644535 7.266480 7.452293 5.756732 4.888672 26 H 8.415623 8.139249 8.300212 6.438211 5.713311 27 H 10.388992 10.651062 10.319338 7.997214 8.036169 28 H 9.127386 9.621896 9.215238 6.702258 7.040515 29 H 9.815343 10.131824 9.328422 7.233472 7.486291 21 22 23 24 25 21 O 0.000000 22 H 0.968629 0.000000 23 H 2.064656 2.274051 0.000000 24 H 4.048901 4.584932 2.500943 0.000000 25 O 6.007169 6.755282 4.913230 2.582482 0.000000 26 H 6.682006 7.487182 5.762403 3.518377 0.967414 27 H 8.044303 9.000784 8.027353 6.466792 4.474942 28 H 6.945300 7.894485 7.246718 6.029850 4.606874 29 H 6.815496 7.782936 7.080295 6.000710 4.585099 26 27 28 29 26 H 0.000000 27 H 3.690406 0.000000 28 H 4.094687 1.781240 0.000000 29 H 4.068519 1.781542 1.786846 0.000000 Stoichiometry C11H14O4 Framework group C1[X(C11H14O4)] Deg. of freedom 81 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 4.817464 -0.814675 0.779183 2 8 0 3.994562 0.238607 0.296365 3 6 0 2.659572 -0.020421 0.099507 4 6 0 1.931551 1.069252 -0.405470 5 6 0 0.578145 0.936288 -0.655114 6 6 0 -0.080540 -0.271424 -0.403036 7 6 0 0.645688 -1.345720 0.092382 8 6 0 2.014964 -1.222885 0.342053 9 1 0 2.564177 -2.074515 0.720088 10 1 0 0.149455 -2.289823 0.267585 11 6 0 -1.572291 -0.370660 -0.644610 12 6 0 -2.366426 0.252979 0.517403 13 6 0 -3.870897 0.249211 0.314267 14 6 0 -4.688107 1.109603 1.249573 15 1 0 -5.747264 0.886270 1.136121 16 1 0 -4.377995 0.959863 2.286828 17 1 0 -4.514615 2.164438 1.014610 18 8 0 -4.401109 -0.414546 -0.555967 19 1 0 -2.154072 -0.305164 1.437765 20 1 0 -2.035541 1.279264 0.706219 21 8 0 -1.933051 -1.733416 -0.821027 22 1 0 -2.885078 -1.734086 -0.999592 23 1 0 -1.811946 0.191733 -1.557191 24 1 0 0.047914 1.789405 -1.064156 25 8 0 2.555645 2.255546 -0.660163 26 1 0 3.492698 2.148458 -0.444863 27 1 0 5.821294 -0.402401 0.855082 28 1 0 4.486382 -1.152053 1.765494 29 1 0 4.821488 -1.660198 0.085519 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4615829 0.2506649 0.2315079 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 519 symmetry adapted cartesian basis functions of A symmetry. There are 489 symmetry adapted basis functions of A symmetry. 489 basis functions, 742 primitive gaussians, 519 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 976.4118812455 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 489 RedAO= T EigKep= 1.50D-06 NBF= 489 NBsUse= 488 1.00D-06 EigRej= 8.68D-07 NBFU= 488 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262020/Gau-377875.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.004767 0.000285 0.000621 Ang= -0.55 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) = -728.716908271 A.U. after 11 cycles NFock= 11 Conv=0.37D-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 0.000016287 0.000018494 -0.000053814 2 8 0.000099723 0.000022490 0.000040277 3 6 -0.000394120 -0.000222340 0.000285467 4 6 -0.000071536 0.000220767 -0.000506069 5 6 0.000693585 0.000024524 0.000130668 6 6 -0.000206801 -0.000102969 0.000360311 7 6 -0.000272038 0.000094674 -0.000390028 8 6 0.000482964 0.000043752 0.000125302 9 1 0.000001459 0.000003776 -0.000018270 10 1 0.000117586 0.000030729 0.000001965 11 6 0.000005002 0.000024992 0.000391832 12 6 -0.000190122 -0.000267781 -0.000230609 13 6 0.000232690 0.000122958 0.000027487 14 6 -0.000064042 -0.000032068 0.000042114 15 1 -0.000003383 -0.000004369 -0.000019893 16 1 -0.000004089 0.000002553 -0.000012638 17 1 -0.000002044 0.000000132 0.000006875 18 8 -0.000082836 0.000000497 -0.000065901 19 1 0.000071424 0.000089160 0.000033929 20 1 -0.000046275 0.000030658 -0.000028353 21 8 -0.000135067 -0.000035677 -0.000275064 22 1 -0.000018055 0.000072737 0.000068915 23 1 -0.000099150 -0.000076460 -0.000086009 24 1 -0.000093839 -0.000001048 0.000037385 25 8 -0.000044535 -0.000055168 0.000110967 26 1 0.000011159 0.000001248 0.000010987 27 1 0.000001160 0.000002987 0.000004085 28 1 -0.000010737 -0.000005253 -0.000002159 29 1 0.000005629 -0.000003994 0.000010242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000693585 RMS 0.000165176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000440182 RMS 0.000087475 Search for a local minimum. Step number 11 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 9 10 11 DE= -2.32D-05 DEPred=-1.73D-05 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 1.7771D+00 3.2010D-01 Trust test= 1.35D+00 RLast= 1.07D-01 DXMaxT set to 1.06D+00 ITU= 1 1 1 1 0 1 1 1 -1 0 0 Eigenvalues --- 0.00135 0.00353 0.00485 0.00620 0.01413 Eigenvalues --- 0.01499 0.01703 0.02036 0.02105 0.02131 Eigenvalues --- 0.02161 0.02167 0.02176 0.02185 0.02214 Eigenvalues --- 0.02233 0.02264 0.02955 0.04093 0.05186 Eigenvalues --- 0.05428 0.06230 0.07227 0.07461 0.08029 Eigenvalues --- 0.09505 0.10108 0.10653 0.13340 0.14522 Eigenvalues --- 0.15950 0.15994 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16006 0.16018 0.16403 0.16490 Eigenvalues --- 0.18750 0.21833 0.22411 0.23449 0.23973 Eigenvalues --- 0.24012 0.24505 0.25001 0.25003 0.25111 Eigenvalues --- 0.25795 0.28796 0.29902 0.31204 0.32277 Eigenvalues --- 0.34001 0.34027 0.34311 0.34374 0.34385 Eigenvalues --- 0.34459 0.34513 0.35009 0.35066 0.35507 Eigenvalues --- 0.35820 0.36246 0.41876 0.42300 0.42437 Eigenvalues --- 0.43200 0.44084 0.46110 0.47293 0.47414 Eigenvalues --- 0.48195 0.50330 0.52120 0.53786 0.53933 Eigenvalues --- 0.97278 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 RFO step: Lambda=-7.13003667D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.05435 0.19669 -0.37875 0.12770 Iteration 1 RMS(Cart)= 0.00399764 RMS(Int)= 0.00000885 Iteration 2 RMS(Cart)= 0.00001519 RMS(Int)= 0.00000161 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68560 0.00004 0.00000 0.00009 0.00009 2.68569 R2 2.05573 -0.00000 0.00000 -0.00001 -0.00001 2.05572 R3 2.06685 -0.00001 0.00001 -0.00003 -0.00002 2.06683 R4 2.06672 -0.00000 -0.00000 0.00000 -0.00000 2.06672 R5 2.59660 -0.00009 0.00006 -0.00019 -0.00013 2.59647 R6 2.65398 -0.00021 0.00004 -0.00059 -0.00056 2.65342 R7 2.61866 0.00027 -0.00007 0.00061 0.00054 2.61920 R8 2.61282 0.00025 0.00002 0.00058 0.00060 2.61342 R9 2.57839 0.00009 -0.00004 0.00020 0.00016 2.57855 R10 2.64290 -0.00044 -0.00011 -0.00087 -0.00098 2.64192 R11 2.04952 0.00005 -0.00014 0.00016 0.00002 2.04954 R12 2.62322 0.00021 0.00025 0.00038 0.00064 2.62386 R13 2.86188 -0.00035 -0.00038 -0.00032 -0.00070 2.86118 R14 2.64044 -0.00033 -0.00009 -0.00062 -0.00071 2.63974 R15 2.04254 0.00011 -0.00001 0.00027 0.00025 2.04279 R16 2.04389 0.00002 0.00002 0.00004 0.00006 2.04395 R17 2.90910 -0.00021 -0.00008 -0.00054 -0.00062 2.90848 R18 2.68473 -0.00002 -0.00026 0.00006 -0.00020 2.68453 R19 2.07571 0.00003 0.00053 -0.00027 0.00026 2.07597 R20 2.86885 0.00004 -0.00039 0.00062 0.00023 2.86908 R21 2.07327 0.00007 0.00007 0.00016 0.00023 2.07349 R22 2.06871 0.00003 -0.00025 0.00014 -0.00011 2.06860 R23 2.85524 -0.00000 -0.00003 0.00003 0.00000 2.85524 R24 2.29818 -0.00006 0.00011 -0.00011 -0.00000 2.29818 R25 2.05673 -0.00001 -0.00002 -0.00000 -0.00003 2.05671 R26 2.06533 0.00001 0.00008 -0.00002 0.00006 2.06539 R27 2.06835 0.00001 -0.00001 0.00001 -0.00000 2.06835 R28 1.83044 0.00003 0.00038 -0.00015 0.00023 1.83068 R29 1.82815 -0.00002 0.00003 -0.00005 -0.00003 1.82812 A1 1.85161 -0.00000 0.00005 -0.00008 -0.00003 1.85158 A2 1.93875 0.00001 -0.00002 0.00008 0.00006 1.93881 A3 1.93868 -0.00001 0.00003 -0.00012 -0.00009 1.93859 A4 1.91061 -0.00001 0.00001 -0.00005 -0.00004 1.91057 A5 1.91118 0.00001 -0.00004 0.00010 0.00006 1.91124 A6 1.91198 0.00001 -0.00003 0.00007 0.00004 1.91202 A7 2.06182 -0.00002 -0.00006 -0.00001 -0.00007 2.06175 A8 1.99203 0.00012 0.00002 0.00041 0.00043 1.99246 A9 2.20241 -0.00008 -0.00001 -0.00021 -0.00022 2.20219 A10 2.08871 -0.00004 -0.00001 -0.00020 -0.00021 2.08850 A11 2.09177 0.00004 0.00010 0.00016 0.00026 2.09202 A12 2.09972 0.00012 -0.00001 0.00040 0.00039 2.10011 A13 2.09167 -0.00016 -0.00009 -0.00056 -0.00065 2.09102 A14 2.10774 -0.00007 -0.00003 -0.00015 -0.00018 2.10756 A15 2.06122 -0.00005 -0.00064 -0.00015 -0.00079 2.06043 A16 2.11412 0.00012 0.00066 0.00032 0.00098 2.11510 A17 2.07856 0.00011 -0.00011 0.00020 0.00009 2.07865 A18 2.08489 -0.00002 0.00189 -0.00116 0.00073 2.08562 A19 2.11945 -0.00009 -0.00175 0.00095 -0.00080 2.11866 A20 2.10415 -0.00002 0.00013 -0.00008 0.00005 2.10420 A21 2.08707 -0.00003 -0.00010 -0.00021 -0.00030 2.08677 A22 2.09178 0.00005 -0.00004 0.00029 0.00026 2.09204 A23 2.09539 -0.00001 -0.00008 0.00007 -0.00000 2.09539 A24 2.10392 0.00000 0.00011 -0.00011 0.00000 2.10392 A25 2.08386 0.00001 -0.00004 0.00004 -0.00000 2.08386 A26 1.94033 -0.00008 0.00101 -0.00118 -0.00017 1.94016 A27 1.91006 -0.00016 -0.00108 -0.00042 -0.00150 1.90855 A28 1.89008 0.00002 -0.00046 -0.00001 -0.00047 1.88961 A29 1.92978 0.00013 0.00049 -0.00004 0.00045 1.93023 A30 1.88300 0.00007 -0.00003 0.00116 0.00113 1.88413 A31 1.90980 0.00003 0.00007 0.00053 0.00060 1.91040 A32 1.99239 -0.00002 -0.00006 0.00049 0.00043 1.99282 A33 1.90422 0.00009 -0.00001 0.00033 0.00032 1.90453 A34 1.93270 -0.00003 0.00066 -0.00052 0.00014 1.93285 A35 1.87843 -0.00009 -0.00083 -0.00063 -0.00146 1.87697 A36 1.90175 0.00007 -0.00034 0.00079 0.00045 1.90220 A37 1.84807 -0.00001 0.00060 -0.00056 0.00004 1.84811 A38 2.03953 -0.00001 -0.00031 0.00026 -0.00006 2.03947 A39 2.12841 -0.00010 0.00030 -0.00046 -0.00017 2.12824 A40 2.11525 0.00010 0.00003 0.00020 0.00022 2.11547 A41 1.92300 -0.00002 0.00015 -0.00006 0.00009 1.92309 A42 1.93479 -0.00001 -0.00004 -0.00013 -0.00017 1.93462 A43 1.90729 0.00001 -0.00003 0.00001 -0.00002 1.90727 A44 1.92511 0.00001 -0.00005 0.00003 -0.00001 1.92509 A45 1.90671 0.00001 0.00019 -0.00004 0.00015 1.90686 A46 1.86586 0.00000 -0.00023 0.00019 -0.00004 1.86582 A47 1.84745 -0.00011 -0.00005 -0.00069 -0.00074 1.84671 A48 1.88101 -0.00000 0.00006 -0.00005 0.00001 1.88102 D1 3.13502 -0.00000 -0.00021 -0.00035 -0.00056 3.13446 D2 -1.07331 -0.00001 -0.00018 -0.00042 -0.00060 -1.07391 D3 1.05951 -0.00001 -0.00021 -0.00035 -0.00056 1.05895 D4 -3.11900 0.00000 0.00049 0.00007 0.00056 -3.11844 D5 0.01390 0.00001 0.00058 0.00028 0.00085 0.01475 D6 3.13522 -0.00001 0.00030 -0.00059 -0.00029 3.13493 D7 0.00209 -0.00000 -0.00000 -0.00012 -0.00012 0.00196 D8 0.00170 -0.00001 0.00022 -0.00078 -0.00056 0.00114 D9 -3.13143 -0.00001 -0.00008 -0.00031 -0.00040 -3.13182 D10 -3.13927 -0.00001 -0.00024 0.00022 -0.00003 -3.13930 D11 -0.00322 -0.00000 0.00006 -0.00006 -0.00000 -0.00322 D12 -0.00682 0.00000 -0.00015 0.00044 0.00028 -0.00653 D13 3.12924 0.00000 0.00015 0.00016 0.00031 3.12955 D14 0.00675 0.00001 -0.00046 0.00089 0.00043 0.00718 D15 -3.11987 -0.00001 0.00028 -0.00051 -0.00024 -3.12011 D16 3.13992 0.00001 -0.00016 0.00043 0.00027 3.14019 D17 0.01330 -0.00001 0.00058 -0.00097 -0.00039 0.01290 D18 0.01478 -0.00000 -0.00025 -0.00012 -0.00037 0.01441 D19 -3.11835 -0.00000 -0.00056 0.00035 -0.00021 -3.11856 D20 -0.00996 -0.00000 0.00063 -0.00065 -0.00002 -0.00998 D21 3.10695 -0.00000 0.00206 -0.00148 0.00058 3.10753 D22 3.11621 0.00002 -0.00013 0.00079 0.00065 3.11686 D23 -0.05006 0.00002 0.00129 -0.00004 0.00125 -0.04881 D24 0.00478 -0.00001 -0.00056 0.00030 -0.00026 0.00453 D25 -3.11604 -0.00000 -0.00047 0.00009 -0.00039 -3.11642 D26 -3.11163 -0.00001 -0.00207 0.00118 -0.00089 -3.11252 D27 0.05074 -0.00001 -0.00198 0.00097 -0.00102 0.04972 D28 -1.38696 -0.00001 -0.00557 0.00017 -0.00540 -1.39236 D29 2.75948 -0.00001 -0.00612 0.00129 -0.00483 2.75465 D30 0.67878 0.00004 -0.00531 0.00090 -0.00441 0.67436 D31 1.72936 -0.00000 -0.00408 -0.00070 -0.00478 1.72458 D32 -0.40739 -0.00000 -0.00463 0.00043 -0.00420 -0.41160 D33 -2.48809 0.00004 -0.00382 0.00003 -0.00379 -2.49188 D34 0.00356 0.00001 0.00033 -0.00020 0.00013 0.00369 D35 -3.13256 0.00000 0.00002 0.00008 0.00010 -3.13246 D36 3.12432 0.00001 0.00024 0.00001 0.00025 3.12457 D37 -0.01180 0.00000 -0.00006 0.00029 0.00022 -0.01157 D38 3.09357 0.00011 0.00050 0.00229 0.00279 3.09636 D39 -1.08766 0.00004 -0.00062 0.00206 0.00144 -1.08622 D40 0.93971 0.00006 0.00048 0.00128 0.00175 0.94147 D41 -1.06431 -0.00006 0.00015 0.00093 0.00107 -1.06324 D42 1.03764 -0.00013 -0.00097 0.00069 -0.00028 1.03736 D43 3.06502 -0.00011 0.00013 -0.00009 0.00004 3.06505 D44 1.02357 0.00009 0.00050 0.00226 0.00276 1.02633 D45 3.12553 0.00003 -0.00062 0.00203 0.00141 3.12693 D46 -1.13029 0.00005 0.00048 0.00125 0.00173 -1.12856 D47 -3.10998 -0.00007 -0.00672 -0.00084 -0.00755 -3.11754 D48 1.03016 0.00006 -0.00758 0.00095 -0.00663 1.02353 D49 -1.04150 -0.00013 -0.00788 -0.00078 -0.00866 -1.05017 D50 -2.90897 0.00005 0.00569 0.00215 0.00784 -2.90113 D51 0.23540 0.00003 0.00892 -0.00048 0.00844 0.24384 D52 1.25792 0.00001 0.00634 0.00186 0.00820 1.26613 D53 -1.88090 -0.00001 0.00957 -0.00077 0.00881 -1.87209 D54 -0.73847 0.00004 0.00625 0.00245 0.00869 -0.72978 D55 2.40589 0.00002 0.00948 -0.00019 0.00929 2.41518 D56 -2.95612 -0.00000 0.00113 -0.00037 0.00076 -2.95536 D57 -0.82014 -0.00001 0.00114 -0.00045 0.00069 -0.81946 D58 1.23196 -0.00001 0.00081 -0.00028 0.00053 1.23248 D59 0.18273 0.00002 -0.00208 0.00224 0.00016 0.18289 D60 2.31870 0.00001 -0.00207 0.00216 0.00009 2.31879 D61 -1.91238 0.00002 -0.00240 0.00232 -0.00007 -1.91245 Item Value Threshold Converged? Maximum Force 0.000440 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.015619 0.001800 NO RMS Displacement 0.004000 0.001200 NO Predicted change in Energy=-3.423907D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.074909 0.503754 0.055744 2 8 0 0.025875 -0.004674 1.381988 3 6 0 1.196983 -0.059398 2.098481 4 6 0 1.058103 -0.601937 3.386093 5 6 0 2.164981 -0.719801 4.206769 6 6 0 3.424806 -0.296346 3.773119 7 6 0 3.556062 0.236108 2.497519 8 6 0 2.445030 0.353218 1.658955 9 1 0 2.570308 0.762860 0.665788 10 1 0 4.530729 0.544228 2.145881 11 6 0 4.609010 -0.397640 4.711100 12 6 0 4.621726 0.766589 5.717699 13 6 0 5.748471 0.698553 6.733034 14 6 0 5.642237 1.611037 7.932616 15 1 0 6.579771 1.615352 8.485376 16 1 0 5.377751 2.626426 7.626695 17 1 0 4.839342 1.256344 8.586478 18 8 0 6.696753 -0.049804 6.592585 19 1 0 4.725229 1.712697 5.171702 20 1 0 3.666806 0.830148 6.249076 21 8 0 5.810072 -0.415605 3.952678 22 1 0 6.527931 -0.503245 4.597254 23 1 0 4.520124 -1.334432 5.277975 24 1 0 2.027909 -1.161596 5.187749 25 8 0 -0.162123 -1.022993 3.828415 26 1 0 -0.800118 -0.880179 3.115373 27 1 0 -0.942904 0.452021 -0.324752 28 1 0 0.415662 1.542983 0.045091 29 1 0 0.731501 -0.103166 -0.574038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421205 0.000000 3 C 2.397699 1.373991 0.000000 4 C 3.644234 2.332093 1.404130 0.000000 5 C 4.805881 3.614771 2.412059 1.382961 0.000000 6 C 5.067627 4.165971 2.797097 2.417531 1.398043 7 C 4.260554 3.710069 2.410770 2.780591 2.402167 8 C 2.865383 2.461120 1.386022 2.412238 2.778696 9 H 2.581918 2.752488 2.148194 3.398454 3.860196 10 H 4.921853 4.602014 3.388284 3.861469 3.382571 11 C 6.560710 5.678251 4.310697 3.795566 2.516230 12 C 7.266385 6.365146 5.050728 4.473104 3.244666 13 C 8.764328 7.866151 6.539848 5.907016 4.608161 14 C 9.709084 8.778655 7.522484 6.825131 5.604110 15 H 10.705492 9.799804 8.518898 7.836318 6.576457 16 H 9.483942 8.634908 7.433278 6.860349 5.763247 17 H 9.799980 8.755816 7.555928 6.692904 5.499018 18 O 9.321240 8.464808 7.102431 6.510054 5.165072 19 H 7.018549 6.276561 5.003351 4.689748 3.661012 20 H 7.166981 6.135296 4.911085 4.129512 2.971336 21 O 6.994527 6.343048 4.984528 4.789254 3.666577 22 H 7.954926 7.270712 5.904225 5.603184 4.385739 23 H 7.100039 6.094690 4.772647 4.012649 2.659314 24 H 5.738037 4.453137 3.383616 2.121251 1.084571 25 O 4.076786 2.656563 2.401740 1.364510 2.377076 26 H 3.470197 2.110307 2.386663 1.898339 3.163650 27 H 1.087841 2.014960 3.273030 4.345714 5.618434 28 H 1.093720 2.081938 2.719282 4.021903 5.049740 29 H 1.093659 2.081741 2.713107 4.004757 5.029038 6 7 8 9 10 6 C 0.000000 7 C 1.388486 0.000000 8 C 2.419005 1.396888 0.000000 9 H 3.392284 2.145790 1.081611 0.000000 10 H 2.139517 1.081000 2.150284 2.466116 0.000000 11 C 1.514070 2.531853 3.816043 4.676282 2.733787 12 C 2.518698 3.433163 4.624098 5.452535 3.579889 13 C 3.892344 4.791670 6.064508 6.849550 4.748545 14 C 5.084931 5.981876 7.152836 7.934919 5.988308 15 H 5.984460 6.848325 8.080166 8.828844 6.747968 16 H 5.215998 5.944797 7.027250 7.733617 5.923877 17 H 5.251683 6.305800 7.385048 8.254051 6.487190 18 O 4.326177 5.168679 6.525356 7.267385 4.981737 19 H 2.771893 3.270859 4.403053 5.084204 3.249422 20 H 2.730919 3.799912 4.773825 5.690338 4.202895 21 O 2.394986 2.760938 4.144365 4.763245 2.412988 22 H 3.217358 3.713157 5.102667 5.720335 3.330953 23 H 2.131181 3.335708 4.500165 5.428875 3.652326 24 H 2.168215 3.395021 3.862776 4.944275 4.292656 25 O 3.660209 4.145060 3.660295 4.545069 5.225893 26 H 4.315492 4.539179 3.764758 4.478818 5.602390 27 H 6.035685 5.315311 3.927207 3.663393 6.006096 28 H 5.131888 4.193380 2.852794 2.374101 4.727008 29 H 5.117518 4.186611 2.851443 2.380836 4.717119 11 12 13 14 15 11 C 0.000000 12 C 1.539101 0.000000 13 C 2.566755 1.518252 0.000000 14 C 3.934528 2.580774 1.510930 0.000000 15 H 4.709692 3.494907 2.145293 1.088362 0.000000 16 H 4.270437 2.770349 2.157025 1.092957 1.790099 17 H 4.219866 2.918408 2.138434 1.094524 1.779945 18 O 2.831898 2.395341 1.216143 2.380353 2.523706 19 H 2.163143 1.097246 2.124446 2.910994 3.798584 20 H 2.181876 1.094657 2.141229 2.710429 3.755389 21 O 1.420591 2.434142 2.995917 4.469379 5.026189 22 H 1.925194 2.549803 2.571660 4.047133 4.428164 23 H 1.098557 2.148946 2.785510 4.120928 4.819834 24 H 2.733661 3.275153 4.437414 5.318379 6.269388 25 O 4.892229 5.445843 6.807030 7.581106 8.608210 26 H 5.660199 6.235410 7.646168 8.421159 9.461890 27 H 7.543572 8.220418 9.728701 10.625042 11.643124 28 H 6.566721 7.104382 8.595376 9.462281 10.451788 29 H 6.561591 7.448240 8.899778 9.970807 10.919183 16 17 18 19 20 16 H 0.000000 17 H 1.757325 0.000000 18 O 3.157746 3.021855 0.000000 19 H 2.699570 3.447024 3.002037 0.000000 20 H 2.837566 2.649515 3.173782 1.749254 0.000000 21 O 4.789494 5.020939 2.808758 2.681898 3.379192 22 H 4.505028 4.675617 2.053157 2.913783 3.562653 23 H 4.684059 4.214287 2.848891 3.055873 2.521229 24 H 5.614179 5.030103 5.000774 3.941745 2.789165 25 O 7.644304 7.269744 7.458679 5.759741 4.894326 26 H 8.415127 8.142556 8.305636 6.440570 5.718279 27 H 10.387695 10.653230 10.318223 7.995501 8.037887 28 H 9.125617 9.623221 9.211880 6.699500 7.040419 29 H 9.812764 10.131025 9.324567 7.229159 7.486119 21 22 23 24 25 21 O 0.000000 22 H 0.968752 0.000000 23 H 2.065096 2.277179 0.000000 24 H 4.048044 4.586099 2.499829 0.000000 25 O 6.004288 6.754115 4.911380 2.581325 0.000000 26 H 6.679186 7.485877 5.760917 3.517339 0.967400 27 H 8.040639 8.997336 8.026621 6.466619 4.475945 28 H 6.942979 7.891075 7.246323 6.030010 4.607777 29 H 6.810335 7.778234 7.079247 5.999928 4.585438 26 27 28 29 26 H 0.000000 27 H 3.691829 0.000000 28 H 4.095908 1.781203 0.000000 29 H 4.069565 1.781575 1.786864 0.000000 Stoichiometry C11H14O4 Framework group C1[X(C11H14O4)] Deg. of freedom 81 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 4.815451 -0.819623 0.780002 2 8 0 3.994671 0.235622 0.297712 3 6 0 2.659372 -0.020854 0.100111 4 6 0 1.933278 1.069751 -0.404813 5 6 0 0.579523 0.939009 -0.655484 6 6 0 -0.080891 -0.267253 -0.403873 7 6 0 0.643479 -1.342945 0.092180 8 6 0 2.012476 -1.222463 0.342432 9 1 0 2.560070 -2.075031 0.720784 10 1 0 0.145212 -2.286138 0.267329 11 6 0 -1.572118 -0.365512 -0.646762 12 6 0 -2.366651 0.252262 0.517671 13 6 0 -3.871451 0.246196 0.316104 14 6 0 -4.688434 1.109864 1.248589 15 1 0 -5.747459 0.884611 1.137871 16 1 0 -4.376457 0.965263 2.286045 17 1 0 -4.516562 2.163817 1.008536 18 8 0 -4.401804 -0.422348 -0.550370 19 1 0 -2.153716 -0.309285 1.435969 20 1 0 -2.037277 1.278212 0.710582 21 8 0 -1.930614 -1.727991 -0.828997 22 1 0 -2.883907 -1.729272 -1.001363 23 1 0 -1.810698 0.200627 -1.557472 24 1 0 0.051606 1.793668 -1.064330 25 8 0 2.558736 2.255517 -0.659074 26 1 0 3.495527 2.147527 -0.443147 27 1 0 5.820102 -0.409401 0.856113 28 1 0 4.483747 -1.156854 1.766141 29 1 0 4.817700 -1.664741 0.085841 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4619010 0.2506548 0.2315383 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 519 symmetry adapted cartesian basis functions of A symmetry. There are 489 symmetry adapted basis functions of A symmetry. 489 basis functions, 742 primitive gaussians, 519 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 976.4668481214 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 489 RedAO= T EigKep= 1.49D-06 NBF= 489 NBsUse= 488 1.00D-06 EigRej= 8.71D-07 NBFU= 488 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262020/Gau-377875.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000558 0.000069 0.000100 Ang= -0.07 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) = -728.716911937 A.U. after 10 cycles NFock= 10 Conv=0.85D-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 0.000003095 -0.000003755 -0.000028754 2 8 0.000050891 0.000024108 0.000017324 3 6 -0.000235424 -0.000132551 0.000185482 4 6 -0.000029739 0.000122587 -0.000280990 5 6 0.000265097 0.000030715 0.000054551 6 6 -0.000167929 -0.000024746 0.000084856 7 6 -0.000124680 0.000074080 -0.000200555 8 6 0.000283816 0.000041133 0.000062905 9 1 -0.000012545 -0.000006351 -0.000002283 10 1 0.000020451 -0.000020427 0.000009382 11 6 -0.000029334 -0.000034670 0.000117722 12 6 -0.000099021 -0.000109744 -0.000003584 13 6 0.000132314 0.000115938 0.000014363 14 6 -0.000033036 -0.000027006 0.000002909 15 1 0.000001627 -0.000006569 -0.000008912 16 1 -0.000003510 -0.000007448 -0.000007424 17 1 0.000002306 -0.000007375 0.000003960 18 8 -0.000046602 -0.000019536 -0.000005843 19 1 0.000025650 0.000021123 -0.000006794 20 1 -0.000056996 0.000011008 -0.000036338 21 8 0.000077289 -0.000052063 -0.000028310 22 1 0.000045703 0.000034238 -0.000016668 23 1 -0.000017485 0.000018689 -0.000029049 24 1 -0.000006396 -0.000010954 0.000039716 25 8 -0.000042161 -0.000026182 0.000048571 26 1 0.000000586 -0.000004588 0.000005283 27 1 0.000000372 -0.000000158 0.000001872 28 1 -0.000005240 -0.000000886 0.000001967 29 1 0.000000901 0.000001389 0.000004639 ------------------------------------------------------------------- Cartesian Forces: Max 0.000283816 RMS 0.000080665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000181682 RMS 0.000043630 Search for a local minimum. Step number 12 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 9 10 11 12 DE= -3.67D-06 DEPred=-3.42D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.82D-02 DXNew= 1.7771D+00 8.4529D-02 Trust test= 1.07D+00 RLast= 2.82D-02 DXMaxT set to 1.06D+00 ITU= 1 1 1 1 1 0 1 1 1 -1 0 0 Eigenvalues --- 0.00132 0.00318 0.00482 0.00618 0.01407 Eigenvalues --- 0.01485 0.01695 0.02034 0.02112 0.02135 Eigenvalues --- 0.02165 0.02169 0.02177 0.02189 0.02215 Eigenvalues --- 0.02233 0.02294 0.02938 0.04020 0.05275 Eigenvalues --- 0.05561 0.06247 0.07225 0.07463 0.08111 Eigenvalues --- 0.09542 0.10108 0.10653 0.13235 0.14137 Eigenvalues --- 0.15965 0.15990 0.16000 0.16000 0.16002 Eigenvalues --- 0.16004 0.16015 0.16034 0.16449 0.16779 Eigenvalues --- 0.19250 0.21907 0.22578 0.23444 0.23634 Eigenvalues --- 0.24120 0.24750 0.24928 0.25001 0.25144 Eigenvalues --- 0.26249 0.28772 0.29815 0.31491 0.33100 Eigenvalues --- 0.34018 0.34185 0.34312 0.34375 0.34384 Eigenvalues --- 0.34444 0.34540 0.35014 0.35066 0.35647 Eigenvalues --- 0.35820 0.36260 0.40391 0.42333 0.42466 Eigenvalues --- 0.42878 0.43412 0.45612 0.46608 0.47501 Eigenvalues --- 0.48196 0.50314 0.52122 0.53785 0.53934 Eigenvalues --- 0.97239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 RFO step: Lambda=-1.46864432D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.29618 -0.18670 -0.15037 0.02338 0.01751 Iteration 1 RMS(Cart)= 0.00258852 RMS(Int)= 0.00000332 Iteration 2 RMS(Cart)= 0.00000452 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68569 0.00002 0.00005 0.00002 0.00006 2.68575 R2 2.05572 -0.00000 -0.00000 0.00000 -0.00000 2.05572 R3 2.06683 -0.00000 -0.00001 -0.00000 -0.00001 2.06682 R4 2.06672 -0.00000 -0.00000 -0.00001 -0.00001 2.06670 R5 2.59647 -0.00004 -0.00004 -0.00006 -0.00011 2.59636 R6 2.65342 -0.00015 -0.00032 -0.00022 -0.00054 2.65288 R7 2.61920 0.00018 0.00024 0.00029 0.00052 2.61972 R8 2.61342 0.00013 0.00034 0.00011 0.00045 2.61386 R9 2.57855 0.00006 0.00010 0.00009 0.00019 2.57874 R10 2.64192 -0.00017 -0.00045 -0.00010 -0.00055 2.64137 R11 2.04954 0.00004 -0.00002 0.00008 0.00006 2.04961 R12 2.62386 0.00009 0.00039 -0.00002 0.00038 2.62423 R13 2.86118 0.00000 -0.00001 0.00008 0.00008 2.86125 R14 2.63974 -0.00015 -0.00033 -0.00017 -0.00050 2.63924 R15 2.04279 0.00001 0.00009 -0.00003 0.00006 2.04285 R16 2.04395 -0.00000 0.00003 -0.00002 0.00001 2.04395 R17 2.90848 -0.00006 -0.00044 0.00012 -0.00033 2.90815 R18 2.68453 0.00013 0.00006 0.00017 0.00023 2.68476 R19 2.07597 -0.00003 0.00012 -0.00013 -0.00002 2.07596 R20 2.86908 0.00004 0.00019 0.00001 0.00020 2.86928 R21 2.07349 0.00002 0.00008 0.00004 0.00012 2.07361 R22 2.06860 0.00003 -0.00006 0.00006 0.00000 2.06860 R23 2.85524 -0.00004 0.00008 -0.00018 -0.00010 2.85514 R24 2.29818 -0.00002 -0.00001 -0.00002 -0.00003 2.29815 R25 2.05671 -0.00000 -0.00000 -0.00000 -0.00001 2.05670 R26 2.06539 -0.00000 0.00002 -0.00002 0.00000 2.06539 R27 2.06835 0.00000 -0.00000 -0.00000 -0.00000 2.06835 R28 1.83068 0.00002 0.00014 -0.00005 0.00010 1.83077 R29 1.82812 -0.00001 -0.00001 -0.00000 -0.00002 1.82811 A1 1.85158 -0.00000 -0.00003 -0.00001 -0.00004 1.85154 A2 1.93881 -0.00000 0.00003 -0.00004 -0.00001 1.93880 A3 1.93859 -0.00000 -0.00003 0.00000 -0.00002 1.93857 A4 1.91057 -0.00000 -0.00001 -0.00001 -0.00002 1.91055 A5 1.91124 0.00000 0.00002 0.00003 0.00005 1.91129 A6 1.91202 0.00000 0.00002 0.00002 0.00004 1.91207 A7 2.06175 0.00002 -0.00001 0.00007 0.00006 2.06181 A8 1.99246 0.00005 0.00021 0.00008 0.00029 1.99275 A9 2.20219 -0.00002 -0.00003 -0.00009 -0.00012 2.20207 A10 2.08850 -0.00002 -0.00018 0.00000 -0.00017 2.08833 A11 2.09202 0.00000 0.00015 -0.00005 0.00010 2.09212 A12 2.10011 0.00005 0.00016 0.00014 0.00029 2.10041 A13 2.09102 -0.00006 -0.00031 -0.00008 -0.00040 2.09062 A14 2.10756 -0.00000 0.00002 -0.00002 -0.00000 2.10755 A15 2.06043 0.00000 -0.00060 0.00022 -0.00039 2.06005 A16 2.11510 0.00000 0.00059 -0.00020 0.00039 2.11550 A17 2.07865 0.00003 -0.00014 0.00015 0.00000 2.07865 A18 2.08562 -0.00011 0.00062 -0.00064 -0.00002 2.08560 A19 2.11866 0.00008 -0.00047 0.00048 0.00001 2.11867 A20 2.10420 -0.00002 0.00011 -0.00014 -0.00004 2.10416 A21 2.08677 -0.00001 -0.00018 -0.00006 -0.00025 2.08652 A22 2.09204 0.00003 0.00008 0.00020 0.00028 2.09232 A23 2.09539 0.00001 0.00005 0.00006 0.00011 2.09550 A24 2.10392 -0.00002 -0.00000 -0.00015 -0.00015 2.10376 A25 2.08386 0.00001 -0.00005 0.00009 0.00005 2.08391 A26 1.94016 -0.00015 0.00036 -0.00076 -0.00040 1.93976 A27 1.90855 0.00006 -0.00023 0.00021 -0.00002 1.90853 A28 1.88961 0.00003 -0.00044 0.00021 -0.00023 1.88938 A29 1.93023 0.00007 0.00003 0.00036 0.00040 1.93063 A30 1.88413 0.00003 0.00025 0.00004 0.00029 1.88442 A31 1.91040 -0.00002 0.00002 -0.00006 -0.00004 1.91037 A32 1.99282 0.00002 0.00021 -0.00003 0.00018 1.99300 A33 1.90453 0.00001 0.00009 -0.00009 -0.00000 1.90453 A34 1.93285 -0.00004 0.00021 -0.00020 0.00000 1.93285 A35 1.87697 -0.00003 -0.00074 0.00012 -0.00062 1.87635 A36 1.90220 0.00004 0.00014 0.00034 0.00049 1.90269 A37 1.84811 0.00000 0.00005 -0.00014 -0.00009 1.84802 A38 2.03947 0.00000 0.00003 0.00002 0.00005 2.03952 A39 2.12824 -0.00004 -0.00010 -0.00012 -0.00023 2.12801 A40 2.11547 0.00003 0.00008 0.00011 0.00018 2.11565 A41 1.92309 -0.00001 0.00012 -0.00015 -0.00003 1.92306 A42 1.93462 -0.00001 -0.00010 0.00007 -0.00004 1.93459 A43 1.90727 -0.00000 0.00000 -0.00011 -0.00010 1.90717 A44 1.92509 0.00001 -0.00004 0.00010 0.00006 1.92515 A45 1.90686 0.00000 0.00005 -0.00001 0.00004 1.90690 A46 1.86582 0.00001 -0.00004 0.00010 0.00007 1.86588 A47 1.84671 0.00008 -0.00004 0.00037 0.00033 1.84703 A48 1.88102 0.00001 0.00003 0.00004 0.00008 1.88110 D1 3.13446 -0.00000 -0.00011 -0.00033 -0.00043 3.13402 D2 -1.07391 -0.00001 -0.00012 -0.00036 -0.00049 -1.07439 D3 1.05895 -0.00000 -0.00009 -0.00036 -0.00045 1.05850 D4 -3.11844 0.00000 0.00020 0.00010 0.00029 -3.11814 D5 0.01475 0.00000 0.00038 0.00004 0.00042 0.01516 D6 3.13493 -0.00000 -0.00029 0.00025 -0.00004 3.13489 D7 0.00196 0.00000 -0.00021 0.00021 0.00000 0.00197 D8 0.00114 -0.00000 -0.00046 0.00031 -0.00015 0.00099 D9 -3.13182 0.00000 -0.00038 0.00027 -0.00011 -3.13193 D10 -3.13930 -0.00000 0.00016 -0.00021 -0.00004 -3.13935 D11 -0.00322 -0.00000 0.00014 -0.00025 -0.00012 -0.00333 D12 -0.00653 -0.00000 0.00035 -0.00027 0.00008 -0.00645 D13 3.12955 -0.00000 0.00033 -0.00031 0.00001 3.12956 D14 0.00718 0.00000 0.00021 -0.00007 0.00014 0.00732 D15 -3.12011 -0.00000 -0.00027 0.00004 -0.00023 -3.12034 D16 3.14019 0.00000 0.00013 -0.00003 0.00010 3.14029 D17 0.01290 -0.00001 -0.00034 0.00008 -0.00027 0.01263 D18 0.01441 0.00000 -0.00033 0.00030 -0.00003 0.01438 D19 -3.11856 0.00000 -0.00025 0.00026 0.00001 -3.11855 D20 -0.00998 -0.00000 0.00015 -0.00021 -0.00006 -0.01004 D21 3.10753 -0.00001 0.00046 -0.00069 -0.00023 3.10730 D22 3.11686 0.00001 0.00063 -0.00031 0.00032 3.11717 D23 -0.04881 -0.00001 0.00094 -0.00079 0.00015 -0.04867 D24 0.00453 0.00000 -0.00026 0.00025 -0.00001 0.00452 D25 -3.11642 0.00001 -0.00061 0.00063 0.00003 -3.11640 D26 -3.11252 0.00001 -0.00059 0.00075 0.00016 -3.11235 D27 0.04972 0.00002 -0.00094 0.00114 0.00020 0.04992 D28 -1.39236 0.00004 0.00084 0.00058 0.00142 -1.39094 D29 2.75465 0.00002 0.00072 0.00048 0.00120 2.75585 D30 0.67436 -0.00000 0.00109 0.00031 0.00139 0.67576 D31 1.72458 0.00003 0.00117 0.00008 0.00125 1.72583 D32 -0.41160 0.00000 0.00105 -0.00002 0.00103 -0.41057 D33 -2.49188 -0.00001 0.00141 -0.00019 0.00122 -2.49065 D34 0.00369 0.00000 0.00001 -0.00001 -0.00000 0.00368 D35 -3.13246 0.00000 0.00003 0.00004 0.00007 -3.13239 D36 3.12457 -0.00000 0.00035 -0.00040 -0.00005 3.12453 D37 -0.01157 -0.00000 0.00038 -0.00035 0.00003 -0.01155 D38 3.09636 -0.00000 0.00079 -0.00057 0.00023 3.09659 D39 -1.08622 -0.00002 0.00005 -0.00050 -0.00045 -1.08667 D40 0.94147 -0.00004 0.00028 -0.00084 -0.00056 0.94091 D41 -1.06324 0.00001 0.00077 -0.00057 0.00020 -1.06304 D42 1.03736 -0.00001 0.00002 -0.00050 -0.00048 1.03689 D43 3.06505 -0.00002 0.00025 -0.00084 -0.00059 3.06447 D44 1.02633 0.00004 0.00096 -0.00040 0.00057 1.02690 D45 3.12693 0.00002 0.00022 -0.00033 -0.00011 3.12682 D46 -1.12856 0.00000 0.00045 -0.00067 -0.00022 -1.12878 D47 -3.11754 -0.00007 -0.00335 0.00010 -0.00326 -3.12080 D48 1.02353 0.00003 -0.00367 0.00067 -0.00300 1.02053 D49 -1.05017 -0.00002 -0.00401 0.00044 -0.00357 -1.05374 D50 -2.90113 0.00003 0.00293 0.00091 0.00384 -2.89729 D51 0.24384 0.00000 0.00322 0.00014 0.00336 0.24720 D52 1.26613 0.00002 0.00322 0.00095 0.00417 1.27030 D53 -1.87209 -0.00000 0.00351 0.00019 0.00369 -1.86840 D54 -0.72978 0.00002 0.00347 0.00089 0.00436 -0.72542 D55 2.41518 -0.00001 0.00376 0.00012 0.00388 2.41906 D56 -2.95536 -0.00001 0.00037 0.00031 0.00068 -2.95468 D57 -0.81946 -0.00001 0.00033 0.00038 0.00071 -0.81875 D58 1.23248 -0.00001 0.00023 0.00048 0.00071 1.23319 D59 0.18289 0.00002 0.00008 0.00107 0.00115 0.18404 D60 2.31879 0.00002 0.00005 0.00114 0.00119 2.31998 D61 -1.91245 0.00002 -0.00006 0.00124 0.00118 -1.91127 Item Value Threshold Converged? Maximum Force 0.000182 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.012897 0.001800 NO RMS Displacement 0.002588 0.001200 NO Predicted change in Energy=-7.318793D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.074952 0.502883 0.055712 2 8 0 0.025736 -0.003795 1.382654 3 6 0 1.196915 -0.059011 2.098884 4 6 0 1.058211 -0.599924 3.386888 5 6 0 2.165515 -0.718070 4.207347 6 6 0 3.425285 -0.296285 3.772852 7 6 0 3.556529 0.234857 2.496487 8 6 0 2.445446 0.352097 1.658448 9 1 0 2.570618 0.760569 0.664782 10 1 0 4.531473 0.541647 2.144362 11 6 0 4.609753 -0.397537 4.710569 12 6 0 4.622187 0.766817 5.716764 13 6 0 5.749155 0.699730 6.732070 14 6 0 5.640088 1.608826 7.933901 15 1 0 6.577821 1.615143 8.486298 16 1 0 5.371786 2.623988 7.630555 17 1 0 4.838731 1.249519 8.587129 18 8 0 6.699395 -0.045772 6.589825 19 1 0 4.725890 1.712837 5.170526 20 1 0 3.667065 0.830608 6.247752 21 8 0 5.810700 -0.415802 3.951744 22 1 0 6.529157 -0.500377 4.596139 23 1 0 4.520789 -1.334346 5.277388 24 1 0 2.027969 -1.158556 5.188886 25 8 0 -0.162108 -1.019495 3.830668 26 1 0 -0.800593 -0.876959 3.118019 27 1 0 -0.942973 0.451430 -0.324518 28 1 0 0.416455 1.541843 0.043666 29 1 0 0.730988 -0.105364 -0.573358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421239 0.000000 3 C 2.397724 1.373935 0.000000 4 C 3.644135 2.332023 1.403845 0.000000 5 C 4.805960 3.614932 2.412086 1.383197 0.000000 6 C 5.067597 4.165997 2.797159 2.417479 1.397751 7 C 4.260352 3.709997 2.410856 2.780516 2.402089 8 C 2.865439 2.461243 1.386298 2.412109 2.778579 9 H 2.581805 2.752456 2.148353 3.398261 3.860083 10 H 4.921843 4.602105 3.388530 3.861425 3.382388 11 C 6.560707 5.678316 4.310796 3.795596 2.516004 12 C 7.265984 6.364410 5.050102 4.471938 3.243219 13 C 8.764080 7.865668 6.539495 5.906293 4.607262 14 C 9.708745 8.777263 7.521362 6.822574 5.601278 15 H 10.705103 9.798600 8.517981 7.834322 6.574326 16 H 9.483343 8.632599 7.431515 6.856330 5.759157 17 H 9.799803 8.754438 7.554627 6.689939 5.495451 18 O 9.320885 8.464876 7.102536 6.510672 5.165681 19 H 7.018300 6.275847 5.002809 4.688507 3.659583 20 H 7.166034 6.133897 4.909803 4.127601 2.969227 21 O 6.994416 6.343168 4.984716 4.789479 3.666616 22 H 7.954795 7.271009 5.904565 5.603878 4.386333 23 H 7.099773 6.094656 4.772578 4.012831 2.659342 24 H 5.737956 4.453068 3.383454 2.121249 1.084604 25 O 4.077270 2.657011 2.401780 1.364609 2.377093 26 H 3.471062 2.111097 2.386988 1.898470 3.163807 27 H 1.087839 2.014959 3.273003 4.345644 5.618561 28 H 1.093713 2.081957 2.719517 4.021959 5.050015 29 H 1.093652 2.081748 2.712953 4.004399 5.028758 6 7 8 9 10 6 C 0.000000 7 C 1.388685 0.000000 8 C 2.418923 1.396625 0.000000 9 H 3.392270 2.145585 1.081614 0.000000 10 H 2.139571 1.081031 2.150244 2.466178 0.000000 11 C 1.514110 2.532067 3.815969 4.676288 2.733791 12 C 2.518244 3.433481 4.623864 5.452659 3.580640 13 C 3.892222 4.792064 6.064403 6.849728 4.749190 14 C 5.084204 5.982849 7.153071 7.936074 5.990547 15 H 5.984030 6.849177 8.080306 8.829727 6.749821 16 H 5.215241 5.946575 7.027875 7.735688 5.927949 17 H 5.250200 6.306306 7.385106 8.255118 6.488816 18 O 4.326418 5.168343 6.524788 7.266575 4.980671 19 H 2.771577 3.271439 4.403037 5.084657 3.250715 20 H 2.730105 3.799885 4.773158 5.690049 4.203392 21 O 2.395097 2.760872 4.144129 4.762992 2.412418 22 H 3.217682 3.712899 5.102297 5.719753 3.329829 23 H 2.131039 3.335506 4.499762 5.428440 3.651755 24 H 2.168215 3.395160 3.862687 4.944191 4.292709 25 O 3.660022 4.145081 3.660483 4.545245 5.225944 26 H 4.315557 4.539488 3.765328 4.479390 5.602801 27 H 6.035661 5.315120 3.927265 3.663278 6.006086 28 H 5.132115 4.193400 2.853037 2.374151 4.727228 29 H 5.117150 4.186094 2.851244 2.380561 4.716812 11 12 13 14 15 11 C 0.000000 12 C 1.538929 0.000000 13 C 2.566846 1.518356 0.000000 14 C 3.934076 2.580853 1.510877 0.000000 15 H 4.709597 3.494923 2.145224 1.088359 0.000000 16 H 4.270436 2.770123 2.156954 1.092958 1.790136 17 H 4.218168 2.918714 2.138313 1.094523 1.779967 18 O 2.832304 2.395272 1.216127 2.380414 2.523892 19 H 2.163036 1.097308 2.124118 2.912528 3.799150 20 H 2.181727 1.094658 2.141679 2.709528 3.754875 21 O 1.420711 2.434429 2.996400 4.470549 5.027464 22 H 1.925560 2.549140 2.571160 4.047201 4.428446 23 H 1.098549 2.149004 2.786117 4.119728 4.819541 24 H 2.733779 3.273482 4.436426 5.314219 6.266378 25 O 4.892005 5.444056 6.805652 7.576944 8.604816 26 H 5.660204 6.233941 7.645032 8.417495 9.458858 27 H 7.543581 8.219949 9.728395 10.624394 11.642468 28 H 6.566957 7.104427 8.595440 9.462909 10.452074 29 H 6.561255 7.447668 8.899408 9.970515 10.918927 16 17 18 19 20 16 H 0.000000 17 H 1.757369 0.000000 18 O 3.158051 3.021436 0.000000 19 H 2.701689 3.449720 3.000306 0.000000 20 H 2.834507 2.649711 3.174914 1.749244 0.000000 21 O 4.792351 5.020439 2.808233 2.682042 3.379402 22 H 4.506534 4.674150 2.051934 2.912045 3.562431 23 H 4.682948 4.210918 2.851182 3.055947 2.521404 24 H 5.608075 5.024666 5.002314 3.940053 2.786505 25 O 7.637938 7.265035 7.459310 5.757898 4.891599 26 H 8.409392 8.138491 8.306270 6.439087 5.715853 27 H 10.386500 10.652817 10.318001 7.995166 8.036851 28 H 9.126184 9.624590 9.211300 6.699639 7.040100 29 H 9.812775 10.130339 9.323981 7.228921 7.484927 21 22 23 24 25 21 O 0.000000 22 H 0.968803 0.000000 23 H 2.065169 2.278847 0.000000 24 H 4.048612 4.587510 2.500578 0.000000 25 O 6.004459 6.754884 4.911380 2.580800 0.000000 26 H 6.679592 7.486780 5.761005 3.516895 0.967392 27 H 8.040560 8.997307 8.026397 6.466543 4.476488 28 H 6.942861 7.890551 7.246369 6.030126 4.608316 29 H 6.810021 7.778078 7.078433 5.999569 4.585706 26 27 28 29 26 H 0.000000 27 H 3.692689 0.000000 28 H 4.096762 1.781181 0.000000 29 H 4.070302 1.781596 1.786880 0.000000 Stoichiometry C11H14O4 Framework group C1[X(C11H14O4)] Deg. of freedom 81 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 4.815633 -0.818526 0.779820 2 8 0 3.994459 0.236468 0.297554 3 6 0 2.659291 -0.020380 0.099943 4 6 0 1.932765 1.069472 -0.405194 5 6 0 0.578846 0.938046 -0.655920 6 6 0 -0.080938 -0.268139 -0.403906 7 6 0 0.643972 -1.343506 0.092621 8 6 0 2.012664 -1.222354 0.342750 9 1 0 2.560693 -2.074531 0.721363 10 1 0 0.145849 -2.286763 0.268022 11 6 0 -1.572204 -0.367011 -0.646558 12 6 0 -2.366145 0.252699 0.517022 13 6 0 -3.871180 0.246207 0.316442 14 6 0 -4.687190 1.115416 1.244533 15 1 0 -5.746319 0.889511 1.136196 16 1 0 -4.374132 0.977007 2.282510 17 1 0 -4.515495 2.167882 0.997917 18 8 0 -4.402105 -0.426641 -0.546320 19 1 0 -2.153210 -0.307627 1.436140 20 1 0 -2.036253 1.278762 0.708441 21 8 0 -1.930480 -1.729942 -0.826769 22 1 0 -2.884362 -1.732229 -0.996130 23 1 0 -1.810661 0.197633 -1.558219 24 1 0 0.050862 1.792681 -1.064819 25 8 0 2.557298 2.255727 -0.659979 26 1 0 3.494200 2.148637 -0.444120 27 1 0 5.820211 -0.408049 0.855490 28 1 0 4.484354 -1.155557 1.766163 29 1 0 4.817789 -1.663791 0.085848 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4615107 0.2507326 0.2315354 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 519 symmetry adapted cartesian basis functions of A symmetry. There are 489 symmetry adapted basis functions of A symmetry. 489 basis functions, 742 primitive gaussians, 519 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 976.4807666695 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 489 RedAO= T EigKep= 1.49D-06 NBF= 489 NBsUse= 488 1.00D-06 EigRej= 8.72D-07 NBFU= 488 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262020/Gau-377875.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000726 -0.000034 -0.000026 Ang= 0.08 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) = -728.716912845 A.U. after 10 cycles NFock= 10 Conv=0.37D-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 0.000001122 -0.000010665 -0.000003200 2 8 0.000012531 0.000019616 -0.000001425 3 6 -0.000053395 -0.000029568 0.000043047 4 6 0.000003649 0.000021321 -0.000051253 5 6 0.000000860 0.000013147 0.000015898 6 6 -0.000022647 0.000031470 -0.000028194 7 6 -0.000010619 0.000021431 -0.000035061 8 6 0.000065957 0.000012941 0.000006310 9 1 -0.000012357 -0.000004239 -0.000000749 10 1 -0.000008975 -0.000018859 0.000004224 11 6 0.000018485 -0.000083779 -0.000010177 12 6 -0.000021273 0.000020647 0.000063062 13 6 0.000001500 0.000026040 0.000001732 14 6 0.000004466 -0.000002659 -0.000019790 15 1 0.000000853 -0.000001487 0.000001302 16 1 -0.000005681 -0.000004994 0.000002215 17 1 0.000001686 -0.000009108 0.000001264 18 8 0.000009674 -0.000005297 0.000015181 19 1 0.000005964 -0.000002368 -0.000019070 20 1 -0.000024612 -0.000003403 -0.000027852 21 8 0.000021739 -0.000007411 0.000015146 22 1 -0.000011648 0.000011698 -0.000008793 23 1 0.000002540 0.000018606 0.000002660 24 1 0.000025407 -0.000009995 0.000021950 25 8 -0.000009953 -0.000002933 0.000012107 26 1 0.000004273 -0.000001645 -0.000001242 27 1 0.000000649 -0.000002091 -0.000000274 28 1 0.000000103 0.000001597 0.000000867 29 1 -0.000000299 0.000001990 0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083779 RMS 0.000020833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000090377 RMS 0.000017898 Search for a local minimum. Step number 13 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 9 10 11 12 13 DE= -9.08D-07 DEPred=-7.32D-07 R= 1.24D+00 Trust test= 1.24D+00 RLast= 1.21D-02 DXMaxT set to 1.06D+00 ITU= 0 1 1 1 1 1 0 1 1 1 -1 0 0 Eigenvalues --- 0.00137 0.00251 0.00480 0.00608 0.01403 Eigenvalues --- 0.01505 0.01639 0.02028 0.02119 0.02135 Eigenvalues --- 0.02162 0.02174 0.02177 0.02189 0.02216 Eigenvalues --- 0.02232 0.02262 0.02931 0.03998 0.05306 Eigenvalues --- 0.05590 0.06158 0.07232 0.07462 0.08323 Eigenvalues --- 0.09776 0.10108 0.10653 0.13082 0.14606 Eigenvalues --- 0.15890 0.15988 0.16000 0.16000 0.16003 Eigenvalues --- 0.16007 0.16014 0.16032 0.16508 0.16956 Eigenvalues --- 0.19329 0.21591 0.22006 0.23049 0.23718 Eigenvalues --- 0.24117 0.24594 0.24941 0.25001 0.25169 Eigenvalues --- 0.25900 0.28182 0.30095 0.31345 0.33363 Eigenvalues --- 0.33992 0.34143 0.34313 0.34373 0.34386 Eigenvalues --- 0.34467 0.34628 0.35020 0.35066 0.35762 Eigenvalues --- 0.35893 0.35920 0.41336 0.42337 0.42613 Eigenvalues --- 0.43276 0.43745 0.45196 0.46592 0.47544 Eigenvalues --- 0.48139 0.50315 0.52121 0.53867 0.53937 Eigenvalues --- 0.97327 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 RFO step: Lambda=-4.94856930D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.08833 -1.24813 0.07731 0.12950 -0.06952 RFO-DIIS coefs: 0.02251 Iteration 1 RMS(Cart)= 0.00366033 RMS(Int)= 0.00000390 Iteration 2 RMS(Cart)= 0.00000563 RMS(Int)= 0.00000028 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68575 -0.00000 0.00005 -0.00004 0.00001 2.68576 R2 2.05572 -0.00000 -0.00000 0.00000 -0.00000 2.05572 R3 2.06682 0.00000 -0.00001 0.00001 0.00000 2.06682 R4 2.06670 -0.00000 -0.00001 0.00000 -0.00001 2.06669 R5 2.59636 -0.00001 -0.00010 0.00005 -0.00005 2.59631 R6 2.65288 -0.00003 -0.00042 0.00019 -0.00023 2.65265 R7 2.61972 0.00005 0.00044 -0.00021 0.00024 2.61996 R8 2.61386 0.00001 0.00031 -0.00017 0.00014 2.61400 R9 2.57874 0.00001 0.00015 -0.00008 0.00007 2.57881 R10 2.64137 -0.00002 -0.00035 0.00020 -0.00016 2.64121 R11 2.04961 0.00002 0.00006 -0.00002 0.00004 2.04964 R12 2.62423 0.00001 0.00021 -0.00008 0.00013 2.62437 R13 2.86125 0.00002 0.00006 0.00010 0.00016 2.86141 R14 2.63924 -0.00002 -0.00039 0.00021 -0.00018 2.63906 R15 2.04285 -0.00001 0.00003 -0.00006 -0.00003 2.04282 R16 2.04395 -0.00000 -0.00001 0.00000 -0.00000 2.04395 R17 2.90815 0.00002 -0.00016 0.00019 0.00003 2.90819 R18 2.68476 0.00001 0.00025 -0.00029 -0.00005 2.68471 R19 2.07596 -0.00002 -0.00005 0.00000 -0.00005 2.07591 R20 2.86928 0.00001 0.00008 -0.00000 0.00008 2.86935 R21 2.07361 0.00001 0.00008 -0.00003 0.00005 2.07366 R22 2.06860 0.00001 0.00003 -0.00005 -0.00003 2.06858 R23 2.85514 -0.00002 -0.00015 0.00005 -0.00010 2.85505 R24 2.29815 0.00001 -0.00003 0.00003 0.00000 2.29815 R25 2.05670 0.00000 -0.00001 0.00002 0.00001 2.05671 R26 2.06539 -0.00000 -0.00001 -0.00001 -0.00002 2.06537 R27 2.06835 0.00000 -0.00000 0.00001 0.00001 2.06836 R28 1.83077 -0.00002 0.00004 -0.00008 -0.00004 1.83073 R29 1.82811 -0.00000 -0.00001 -0.00000 -0.00001 1.82810 A1 1.85154 -0.00000 -0.00002 -0.00001 -0.00003 1.85151 A2 1.93880 -0.00000 -0.00003 0.00001 -0.00002 1.93878 A3 1.93857 0.00000 -0.00001 0.00003 0.00002 1.93859 A4 1.91055 0.00000 -0.00001 0.00002 0.00001 1.91056 A5 1.91129 -0.00000 0.00003 -0.00003 0.00000 1.91129 A6 1.91207 0.00000 0.00003 -0.00002 0.00002 1.91208 A7 2.06181 0.00001 0.00006 -0.00001 0.00005 2.06186 A8 1.99275 0.00001 0.00022 -0.00007 0.00014 1.99290 A9 2.20207 -0.00001 -0.00012 0.00003 -0.00009 2.20198 A10 2.08833 0.00000 -0.00010 0.00005 -0.00005 2.08828 A11 2.09212 -0.00001 0.00004 -0.00002 0.00003 2.09215 A12 2.10041 0.00001 0.00024 -0.00012 0.00012 2.10052 A13 2.09062 -0.00001 -0.00029 0.00014 -0.00015 2.09048 A14 2.10755 -0.00000 -0.00002 0.00002 -0.00000 2.10755 A15 2.06005 0.00003 -0.00017 0.00021 0.00004 2.06009 A16 2.11550 -0.00003 0.00020 -0.00024 -0.00004 2.11546 A17 2.07865 0.00002 0.00007 -0.00004 0.00003 2.07868 A18 2.08560 -0.00009 -0.00010 -0.00014 -0.00023 2.08537 A19 2.11867 0.00007 0.00002 0.00018 0.00020 2.11887 A20 2.10416 -0.00002 -0.00008 0.00002 -0.00006 2.10411 A21 2.08652 0.00000 -0.00017 0.00008 -0.00010 2.08642 A22 2.09232 0.00001 0.00025 -0.00010 0.00015 2.09247 A23 2.09550 0.00000 0.00009 -0.00003 0.00005 2.09555 A24 2.10376 -0.00001 -0.00015 -0.00002 -0.00018 2.10359 A25 2.08391 0.00001 0.00007 0.00005 0.00012 2.08403 A26 1.93976 -0.00009 -0.00043 0.00008 -0.00034 1.93942 A27 1.90853 0.00004 -0.00011 0.00026 0.00015 1.90868 A28 1.88938 0.00002 -0.00007 0.00019 0.00012 1.88951 A29 1.93063 0.00003 0.00043 -0.00034 0.00009 1.93072 A30 1.88442 0.00001 0.00019 -0.00018 0.00001 1.88443 A31 1.91037 -0.00001 -0.00002 -0.00001 -0.00004 1.91033 A32 1.99300 0.00003 0.00002 0.00012 0.00015 1.99315 A33 1.90453 -0.00002 -0.00001 -0.00018 -0.00019 1.90435 A34 1.93285 -0.00003 -0.00000 -0.00019 -0.00020 1.93265 A35 1.87635 -0.00000 -0.00029 0.00014 -0.00015 1.87620 A36 1.90269 0.00002 0.00034 0.00006 0.00040 1.90308 A37 1.84802 0.00001 -0.00008 0.00006 -0.00002 1.84800 A38 2.03952 -0.00000 -0.00000 0.00003 0.00003 2.03954 A39 2.12801 0.00002 -0.00016 0.00015 -0.00001 2.12800 A40 2.11565 -0.00001 0.00017 -0.00018 -0.00001 2.11564 A41 1.92306 0.00000 -0.00011 0.00014 0.00003 1.92310 A42 1.93459 0.00000 0.00003 0.00005 0.00008 1.93466 A43 1.90717 -0.00001 -0.00011 -0.00006 -0.00017 1.90700 A44 1.92515 0.00000 0.00008 -0.00000 0.00008 1.92523 A45 1.90690 0.00000 0.00002 -0.00007 -0.00006 1.90685 A46 1.86588 0.00000 0.00008 -0.00005 0.00003 1.86591 A47 1.84703 -0.00000 0.00041 -0.00057 -0.00016 1.84687 A48 1.88110 -0.00001 0.00007 -0.00011 -0.00004 1.88106 D1 3.13402 -0.00000 -0.00034 0.00005 -0.00029 3.13373 D2 -1.07439 -0.00000 -0.00039 0.00007 -0.00031 -1.07471 D3 1.05850 -0.00000 -0.00037 0.00008 -0.00029 1.05821 D4 -3.11814 0.00001 0.00008 0.00024 0.00033 -3.11782 D5 0.01516 0.00000 0.00016 0.00017 0.00033 0.01549 D6 3.13489 0.00000 0.00015 -0.00003 0.00012 3.13501 D7 0.00197 0.00000 0.00010 -0.00004 0.00005 0.00202 D8 0.00099 0.00000 0.00008 0.00004 0.00012 0.00111 D9 -3.13193 0.00000 0.00003 0.00002 0.00005 -3.13188 D10 -3.13935 -0.00000 -0.00018 0.00008 -0.00010 -3.13945 D11 -0.00333 -0.00000 -0.00017 0.00011 -0.00006 -0.00339 D12 -0.00645 -0.00000 -0.00010 0.00000 -0.00010 -0.00655 D13 3.12956 -0.00000 -0.00009 0.00003 -0.00006 3.12951 D14 0.00732 0.00000 0.00000 -0.00003 -0.00003 0.00729 D15 -3.12034 0.00000 -0.00018 0.00009 -0.00009 -3.12043 D16 3.14029 0.00000 0.00006 -0.00001 0.00004 3.14034 D17 0.01263 0.00000 -0.00013 0.00010 -0.00002 0.01261 D18 0.01438 0.00000 0.00006 0.00005 0.00011 0.01449 D19 -3.11855 0.00000 0.00000 0.00003 0.00004 -3.11852 D20 -0.01004 -0.00000 -0.00007 -0.00002 -0.00009 -0.01013 D21 3.10730 -0.00001 -0.00012 -0.00015 -0.00028 3.10703 D22 3.11717 -0.00000 0.00012 -0.00014 -0.00002 3.11715 D23 -0.04867 -0.00001 0.00006 -0.00027 -0.00021 -0.04888 D24 0.00452 0.00000 0.00006 0.00006 0.00011 0.00463 D25 -3.11640 0.00001 0.00018 -0.00008 0.00010 -3.11630 D26 -3.11235 0.00001 0.00011 0.00020 0.00031 -3.11204 D27 0.04992 0.00001 0.00023 0.00007 0.00030 0.05022 D28 -1.39094 0.00002 0.00408 0.00004 0.00413 -1.38681 D29 2.75585 0.00002 0.00389 0.00024 0.00413 2.75998 D30 0.67576 -0.00001 0.00402 -0.00001 0.00401 0.67977 D31 1.72583 0.00002 0.00403 -0.00010 0.00393 1.72977 D32 -0.41057 0.00001 0.00384 0.00010 0.00394 -0.40663 D33 -2.49065 -0.00001 0.00397 -0.00015 0.00382 -2.48684 D34 0.00368 0.00000 0.00003 -0.00005 -0.00002 0.00366 D35 -3.13239 0.00000 0.00002 -0.00008 -0.00006 -3.13245 D36 3.12453 -0.00000 -0.00010 0.00009 -0.00001 3.12452 D37 -0.01155 -0.00000 -0.00010 0.00006 -0.00005 -0.01160 D38 3.09659 -0.00001 -0.00013 -0.00007 -0.00021 3.09638 D39 -1.08667 -0.00001 -0.00050 0.00006 -0.00044 -1.08711 D40 0.94091 -0.00003 -0.00060 -0.00009 -0.00069 0.94022 D41 -1.06304 0.00000 -0.00026 0.00008 -0.00018 -1.06322 D42 1.03689 0.00001 -0.00062 0.00021 -0.00041 1.03647 D43 3.06447 -0.00001 -0.00072 0.00006 -0.00066 3.06380 D44 1.02690 0.00001 0.00008 -0.00025 -0.00016 1.02673 D45 3.12682 0.00001 -0.00028 -0.00012 -0.00039 3.12643 D46 -1.12878 -0.00001 -0.00038 -0.00027 -0.00065 -1.12943 D47 -3.12080 -0.00004 -0.00161 0.00016 -0.00145 -3.12225 D48 1.02053 0.00002 -0.00129 0.00010 -0.00119 1.01935 D49 -1.05374 0.00000 -0.00177 0.00054 -0.00123 -1.05497 D50 -2.89729 0.00001 0.00226 -0.00000 0.00226 -2.89503 D51 0.24720 0.00001 0.00181 0.00030 0.00210 0.24930 D52 1.27030 0.00001 0.00246 0.00005 0.00251 1.27281 D53 -1.86840 0.00001 0.00201 0.00035 0.00236 -1.86605 D54 -0.72542 -0.00000 0.00254 -0.00012 0.00242 -0.72301 D55 2.41906 -0.00001 0.00208 0.00018 0.00226 2.42132 D56 -2.95468 -0.00000 0.00066 0.00044 0.00110 -2.95358 D57 -0.81875 0.00000 0.00071 0.00057 0.00128 -0.81746 D58 1.23319 0.00000 0.00077 0.00049 0.00126 1.23445 D59 0.18404 0.00000 0.00111 0.00015 0.00126 0.18530 D60 2.31998 0.00001 0.00117 0.00027 0.00144 2.32141 D61 -1.91127 0.00001 0.00122 0.00019 0.00141 -1.90986 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.014705 0.001800 NO RMS Displacement 0.003660 0.001200 NO Predicted change in Energy=-2.386627D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.074448 0.501238 0.055696 2 8 0 0.025431 -0.002551 1.383748 3 6 0 1.197041 -0.058335 2.099179 4 6 0 1.058660 -0.596604 3.388194 5 6 0 2.166523 -0.714831 4.208013 6 6 0 3.426473 -0.295728 3.771717 7 6 0 3.557505 0.232754 2.494150 8 6 0 2.445953 0.350043 1.656898 9 1 0 2.570750 0.756416 0.662326 10 1 0 4.532660 0.537330 2.140739 11 6 0 4.611350 -0.396750 4.709076 12 6 0 4.622307 0.766671 5.716392 13 6 0 5.749213 0.700139 6.731863 14 6 0 5.637330 1.605821 7.935946 15 1 0 6.575252 1.614216 8.488005 16 1 0 5.365026 2.620717 7.635324 17 1 0 4.837628 1.241738 8.588567 18 8 0 6.701481 -0.042471 6.588049 19 1 0 4.725187 1.713238 5.170890 20 1 0 3.666822 0.828955 6.246880 21 8 0 5.812224 -0.412833 3.950133 22 1 0 6.530792 -0.496004 4.594557 23 1 0 4.523614 -1.334198 5.274982 24 1 0 2.029172 -1.153216 5.190540 25 8 0 -0.161867 -1.013576 3.833963 26 1 0 -0.800793 -0.871525 3.121621 27 1 0 -0.943832 0.450472 -0.323671 28 1 0 0.417461 1.539672 0.041223 29 1 0 0.729126 -0.109296 -0.572562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421242 0.000000 3 C 2.397741 1.373908 0.000000 4 C 3.644101 2.332008 1.403724 0.000000 5 C 4.805968 3.614981 2.412065 1.383272 0.000000 6 C 5.067548 4.165986 2.797161 2.417469 1.397668 7 C 4.260261 3.709974 2.410918 2.780535 2.402098 8 C 2.865439 2.461272 1.386423 2.412076 2.778529 9 H 2.581596 2.752295 2.148358 3.398151 3.860033 10 H 4.921825 4.602132 3.388643 3.861428 3.382326 11 C 6.560778 5.678367 4.310869 3.795560 2.515834 12 C 7.266151 6.363550 5.049486 4.469743 3.240514 13 C 8.764343 7.864972 6.539060 5.904486 4.605174 14 C 9.708970 8.775623 7.520201 6.818867 5.597268 15 H 10.705279 9.797171 8.517023 7.831257 6.571125 16 H 9.483309 8.629890 7.429557 6.850843 5.753500 17 H 9.800312 8.752994 7.553557 6.686104 5.491104 18 O 9.321203 8.464986 7.102751 6.510574 5.165510 19 H 7.018798 6.274877 5.002169 4.685808 3.656421 20 H 7.165425 6.131981 4.908210 4.123933 2.964989 21 O 6.994586 6.343630 4.985139 4.790190 3.667266 22 H 7.954881 7.271349 5.904860 5.604433 4.386815 23 H 7.099638 6.094968 4.772802 4.013717 2.660436 24 H 5.738012 4.453164 3.383448 2.121359 1.084623 25 O 4.077476 2.657217 2.401789 1.364647 2.377091 26 H 3.471372 2.111389 2.387049 1.898475 3.163821 27 H 1.087838 2.014940 3.272984 4.345605 5.618576 28 H 1.093715 2.081950 2.719661 4.022067 5.050162 29 H 1.093647 2.081762 2.712885 4.004204 5.028586 6 7 8 9 10 6 C 0.000000 7 C 1.388755 0.000000 8 C 2.418864 1.396530 0.000000 9 H 3.392283 2.145573 1.081612 0.000000 10 H 2.139562 1.081014 2.150238 2.466332 0.000000 11 C 1.514193 2.532343 3.816076 4.676540 2.734054 12 C 2.518029 3.435362 4.624888 5.454592 3.584121 13 C 3.892214 4.793771 6.065424 6.851647 4.752359 14 C 5.083756 5.985326 7.154601 7.939203 5.995531 15 H 5.983817 6.851389 8.081663 8.832503 6.754232 16 H 5.214508 5.949888 7.029831 7.739915 5.934963 17 H 5.249495 6.308620 7.386695 8.258303 6.493356 18 O 4.326840 5.169173 6.525324 7.267418 4.981819 19 H 2.771333 3.274180 4.404697 5.087657 3.256016 20 H 2.729306 3.801367 4.773659 5.691562 4.206556 21 O 2.395277 2.760512 4.143994 4.762769 2.411223 22 H 3.217759 3.712578 5.102113 5.719522 3.328894 23 H 2.131184 3.334927 4.499320 5.427794 3.650504 24 H 2.168132 3.395178 3.862658 4.944160 4.292631 25 O 3.659968 4.145138 3.660573 4.545255 5.225983 26 H 4.315547 4.539594 3.765502 4.479467 5.602921 27 H 6.035610 5.315031 3.927261 3.663070 6.006066 28 H 5.132196 4.193419 2.853139 2.374008 4.727317 29 H 5.116953 4.185864 2.851137 2.380334 4.716673 11 12 13 14 15 11 C 0.000000 12 C 1.538946 0.000000 13 C 2.567014 1.518396 0.000000 14 C 3.933906 2.580865 1.510826 0.000000 15 H 4.709692 3.494877 2.145207 1.088365 0.000000 16 H 4.270370 2.769732 2.156956 1.092949 1.790183 17 H 4.217380 2.919151 2.138146 1.094528 1.779941 18 O 2.832791 2.395301 1.216128 2.380359 2.523961 19 H 2.162933 1.097335 2.124060 2.913602 3.799447 20 H 2.181588 1.094645 2.141997 2.709125 3.754762 21 O 1.420687 2.434503 2.996781 4.471270 5.028262 22 H 1.925416 2.548564 2.570933 4.047322 4.428763 23 H 1.098525 2.149008 2.786237 4.118835 4.819324 24 H 2.733440 3.269072 4.432753 5.307385 6.260894 25 O 4.891819 5.440692 6.802610 7.570877 8.599661 26 H 5.660098 6.231094 7.642418 8.412157 9.454259 27 H 7.543632 8.219747 9.728296 10.623926 11.642017 28 H 6.567137 7.105336 8.596339 9.464568 10.453328 29 H 6.561250 7.448162 8.900061 9.971299 10.919779 16 17 18 19 20 16 H 0.000000 17 H 1.757385 0.000000 18 O 3.158396 3.020796 0.000000 19 H 2.703025 3.451879 2.999432 0.000000 20 H 2.832327 2.650410 3.175679 1.749241 0.000000 21 O 4.794063 5.020210 2.808300 2.681804 3.379325 22 H 4.507684 4.673185 2.051545 2.910862 3.562023 23 H 4.681937 4.208788 2.852334 3.055869 2.521490 24 H 5.598880 5.016953 5.001726 3.935154 2.779704 25 O 7.629218 7.258626 7.458792 5.753797 4.886302 26 H 8.401582 8.132968 8.305876 6.435601 5.711258 27 H 10.385435 10.652670 10.318221 7.995159 8.035766 28 H 9.127838 9.627239 9.211570 6.700755 7.040856 29 H 9.813966 10.130715 9.324584 7.230310 7.484329 21 22 23 24 25 21 O 0.000000 22 H 0.968783 0.000000 23 H 2.065104 2.279103 0.000000 24 H 4.049477 4.588214 2.502425 0.000000 25 O 6.005344 6.755596 4.912542 2.580785 0.000000 26 H 6.680481 7.487503 5.761974 3.516884 0.967386 27 H 8.040833 8.997488 8.026390 6.466614 4.476699 28 H 6.942285 7.889845 7.246507 6.030317 4.608641 29 H 6.810639 7.778689 7.077592 5.999437 4.585745 26 27 28 29 26 H 0.000000 27 H 3.692990 0.000000 28 H 4.097178 1.781186 0.000000 29 H 4.070459 1.781593 1.786887 0.000000 Stoichiometry C11H14O4 Framework group C1[X(C11H14O4)] Deg. of freedom 81 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 4.816535 -0.815701 0.778936 2 8 0 3.994149 0.238480 0.296949 3 6 0 2.659235 -0.019695 0.099531 4 6 0 1.931491 1.069152 -0.405683 5 6 0 0.577576 0.936249 -0.656065 6 6 0 -0.080848 -0.270490 -0.403613 7 6 0 0.645329 -1.345088 0.092924 8 6 0 2.013855 -1.222411 0.342691 9 1 0 2.563005 -2.073843 0.721351 10 1 0 0.148142 -2.288781 0.268541 11 6 0 -1.572218 -0.370538 -0.645656 12 6 0 -2.365621 0.254018 0.515721 13 6 0 -3.870796 0.247125 0.315903 14 6 0 -4.685872 1.122545 1.238880 15 1 0 -5.745104 0.895795 1.133284 16 1 0 -4.371596 0.991481 2.277432 17 1 0 -4.514590 2.173263 0.984625 18 8 0 -4.402491 -0.430691 -0.542486 19 1 0 -2.152518 -0.302934 1.436881 20 1 0 -2.034973 1.280579 0.703046 21 8 0 -1.930571 -1.734163 -0.820196 22 1 0 -2.884697 -1.737063 -0.988053 23 1 0 -1.811011 0.190356 -1.559512 24 1 0 0.048542 1.790245 -1.064994 25 8 0 2.554564 2.256120 -0.660930 26 1 0 3.491648 2.150146 -0.445339 27 1 0 5.820734 -0.404222 0.854174 28 1 0 4.485975 -1.152982 1.765436 29 1 0 4.819247 -1.661001 0.085017 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4611808 0.2508383 0.2315075 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 519 symmetry adapted cartesian basis functions of A symmetry. There are 489 symmetry adapted basis functions of A symmetry. 489 basis functions, 742 primitive gaussians, 519 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 976.4949475642 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 489 RedAO= T EigKep= 1.50D-06 NBF= 489 NBsUse= 488 1.00D-06 EigRej= 8.72D-07 NBFU= 488 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262020/Gau-377875.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 0.001137 -0.000057 -0.000078 Ang= 0.13 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) = -728.716913094 A.U. after 10 cycles NFock= 10 Conv=0.56D-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 -0.000001284 -0.000006208 0.000005731 2 8 -0.000009222 0.000007664 -0.000000048 3 6 0.000047020 0.000020837 -0.000039682 4 6 0.000016450 -0.000025719 0.000063814 5 6 -0.000069482 0.000003667 -0.000010051 6 6 0.000039501 0.000043727 -0.000044935 7 6 0.000034153 -0.000012710 0.000042696 8 6 -0.000053456 -0.000007028 -0.000005859 9 1 0.000000957 -0.000001848 0.000000936 10 1 -0.000007980 -0.000004770 0.000002515 11 6 0.000016111 -0.000036787 -0.000060339 12 6 -0.000009676 0.000040112 0.000052476 13 6 -0.000038336 0.000000459 -0.000005266 14 6 0.000010323 0.000010807 -0.000015167 15 1 -0.000001669 -0.000000435 0.000000440 16 1 -0.000006425 -0.000000548 0.000004940 17 1 -0.000000670 -0.000006594 0.000002608 18 8 0.000014875 -0.000012270 -0.000003255 19 1 0.000005862 -0.000007843 -0.000011476 20 1 -0.000001172 0.000002993 -0.000002640 21 8 -0.000016047 -0.000001309 0.000020633 22 1 0.000024646 0.000001509 -0.000000456 23 1 -0.000007125 -0.000005308 0.000009155 24 1 0.000012275 -0.000006986 0.000007695 25 8 0.000000907 0.000006546 -0.000007609 26 1 -0.000003167 -0.000001437 -0.000002694 27 1 0.000000510 -0.000000439 -0.000001868 28 1 0.000000426 0.000000082 -0.000001618 29 1 0.000001694 -0.000000166 -0.000000676 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069482 RMS 0.000021528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038183 RMS 0.000011446 Search for a local minimum. Step number 14 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 9 10 11 12 13 14 DE= -2.49D-07 DEPred=-2.39D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 1.21D-02 DXMaxT set to 1.06D+00 ITU= 0 0 1 1 1 1 1 0 1 1 1 -1 0 0 Eigenvalues --- 0.00129 0.00207 0.00482 0.00586 0.01397 Eigenvalues --- 0.01494 0.01603 0.02007 0.02097 0.02126 Eigenvalues --- 0.02157 0.02169 0.02177 0.02182 0.02215 Eigenvalues --- 0.02230 0.02268 0.02976 0.03975 0.05334 Eigenvalues --- 0.05596 0.06080 0.07223 0.07460 0.08223 Eigenvalues --- 0.09486 0.10108 0.10654 0.13288 0.14527 Eigenvalues --- 0.15742 0.15994 0.15997 0.16000 0.16002 Eigenvalues --- 0.16009 0.16018 0.16035 0.16495 0.17220 Eigenvalues --- 0.19445 0.20732 0.22003 0.22952 0.23887 Eigenvalues --- 0.24174 0.24485 0.24975 0.25011 0.25326 Eigenvalues --- 0.25661 0.28644 0.30025 0.31271 0.33381 Eigenvalues --- 0.34043 0.34152 0.34314 0.34375 0.34386 Eigenvalues --- 0.34453 0.34580 0.35020 0.35066 0.35714 Eigenvalues --- 0.35845 0.35904 0.42072 0.42339 0.42885 Eigenvalues --- 0.43359 0.44119 0.46522 0.47176 0.47448 Eigenvalues --- 0.50054 0.50916 0.52121 0.53920 0.54445 Eigenvalues --- 0.97403 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 RFO step: Lambda=-1.33827120D-07. 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=F Rises=F RFO-DIIS coefs: 1.16071 0.20076 -0.46128 0.09980 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00145834 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68576 -0.00001 0.00001 -0.00002 -0.00001 2.68575 R2 2.05572 0.00000 -0.00000 0.00000 0.00000 2.05572 R3 2.06682 0.00000 -0.00000 0.00000 0.00000 2.06682 R4 2.06669 0.00000 -0.00001 0.00001 -0.00000 2.06669 R5 2.59631 0.00001 -0.00003 0.00003 -0.00001 2.59630 R6 2.65265 0.00003 -0.00018 0.00016 -0.00001 2.65264 R7 2.61996 -0.00003 0.00017 -0.00015 0.00003 2.61998 R8 2.61400 -0.00004 0.00012 -0.00014 -0.00002 2.61399 R9 2.57881 -0.00000 0.00006 -0.00005 0.00002 2.57883 R10 2.64121 0.00004 -0.00013 0.00015 0.00002 2.64123 R11 2.04964 0.00001 0.00003 -0.00001 0.00002 2.04966 R12 2.62437 -0.00004 0.00009 -0.00013 -0.00003 2.62434 R13 2.86141 -0.00001 0.00012 -0.00012 0.00001 2.86142 R14 2.63906 0.00003 -0.00014 0.00013 -0.00000 2.63906 R15 2.04282 -0.00001 -0.00001 -0.00001 -0.00001 2.04281 R16 2.04395 -0.00000 -0.00000 -0.00000 -0.00000 2.04395 R17 2.90819 0.00003 -0.00005 0.00017 0.00012 2.90831 R18 2.68471 -0.00000 0.00010 -0.00012 -0.00002 2.68469 R19 2.07591 0.00001 -0.00004 0.00004 0.00000 2.07591 R20 2.86935 -0.00003 0.00006 -0.00011 -0.00005 2.86931 R21 2.07366 -0.00000 0.00003 -0.00001 0.00001 2.07368 R22 2.06858 -0.00000 0.00001 -0.00002 -0.00001 2.06857 R23 2.85505 -0.00000 -0.00005 0.00001 -0.00004 2.85501 R24 2.29815 0.00002 -0.00001 0.00002 0.00001 2.29816 R25 2.05671 -0.00000 0.00000 -0.00000 0.00000 2.05671 R26 2.06537 -0.00000 -0.00001 -0.00000 -0.00001 2.06537 R27 2.06836 0.00000 0.00000 0.00001 0.00001 2.06837 R28 1.83073 0.00002 0.00001 0.00001 0.00001 1.83075 R29 1.82810 0.00000 -0.00000 0.00001 0.00000 1.82810 A1 1.85151 0.00000 -0.00001 0.00002 0.00000 1.85151 A2 1.93878 0.00000 -0.00001 0.00001 0.00000 1.93878 A3 1.93859 -0.00000 0.00000 -0.00000 0.00000 1.93859 A4 1.91056 -0.00000 -0.00000 0.00000 -0.00000 1.91055 A5 1.91129 -0.00000 0.00001 -0.00001 0.00000 1.91129 A6 1.91208 -0.00000 0.00001 -0.00002 -0.00000 1.91208 A7 2.06186 0.00000 0.00004 -0.00002 0.00002 2.06188 A8 1.99290 -0.00001 0.00008 -0.00009 -0.00000 1.99289 A9 2.20198 0.00001 -0.00003 0.00003 -0.00001 2.20197 A10 2.08828 0.00001 -0.00005 0.00006 0.00001 2.08829 A11 2.09215 -0.00001 0.00002 -0.00004 -0.00002 2.09213 A12 2.10052 -0.00001 0.00009 -0.00008 0.00001 2.10054 A13 2.09048 0.00002 -0.00010 0.00011 0.00001 2.09049 A14 2.10755 0.00000 0.00002 -0.00002 -0.00000 2.10755 A15 2.06009 0.00001 -0.00005 0.00013 0.00007 2.06016 A16 2.11546 -0.00001 0.00004 -0.00011 -0.00007 2.11539 A17 2.07868 0.00001 -0.00000 0.00005 0.00004 2.07873 A18 2.08537 -0.00004 -0.00012 -0.00004 -0.00015 2.08522 A19 2.11887 0.00003 0.00012 -0.00001 0.00011 2.11898 A20 2.10411 -0.00001 -0.00003 -0.00002 -0.00005 2.10406 A21 2.08642 0.00001 -0.00007 0.00006 -0.00001 2.08641 A22 2.09247 0.00001 0.00010 -0.00004 0.00006 2.09253 A23 2.09555 0.00000 0.00005 -0.00003 0.00002 2.09557 A24 2.10359 -0.00000 -0.00008 0.00004 -0.00005 2.10354 A25 2.08403 -0.00000 0.00004 -0.00001 0.00003 2.08406 A26 1.93942 -0.00003 -0.00018 -0.00001 -0.00019 1.93923 A27 1.90868 0.00002 0.00017 -0.00008 0.00008 1.90877 A28 1.88951 0.00000 -0.00002 0.00002 0.00000 1.88951 A29 1.93072 0.00001 0.00011 -0.00005 0.00007 1.93079 A30 1.88443 0.00000 -0.00001 -0.00000 -0.00001 1.88441 A31 1.91033 -0.00000 -0.00008 0.00012 0.00005 1.91038 A32 1.99315 -0.00001 0.00005 -0.00007 -0.00003 1.99312 A33 1.90435 -0.00001 -0.00006 -0.00006 -0.00012 1.90422 A34 1.93265 0.00001 -0.00005 0.00004 -0.00000 1.93265 A35 1.87620 0.00001 -0.00010 0.00008 -0.00003 1.87617 A36 1.90308 0.00000 0.00020 -0.00004 0.00015 1.90324 A37 1.84800 0.00000 -0.00004 0.00007 0.00003 1.84803 A38 2.03954 0.00000 0.00003 0.00000 0.00003 2.03957 A39 2.12800 -0.00000 -0.00007 0.00003 -0.00004 2.12796 A40 2.11564 0.00000 0.00004 -0.00003 0.00001 2.11565 A41 1.92310 0.00000 -0.00001 0.00002 0.00001 1.92311 A42 1.93466 0.00001 0.00002 0.00006 0.00007 1.93474 A43 1.90700 -0.00001 -0.00006 -0.00004 -0.00010 1.90690 A44 1.92523 0.00000 0.00004 0.00002 0.00005 1.92529 A45 1.90685 -0.00000 -0.00001 -0.00003 -0.00004 1.90681 A46 1.86591 -0.00000 0.00003 -0.00003 0.00001 1.86592 A47 1.84687 0.00003 0.00017 -0.00005 0.00012 1.84699 A48 1.88106 0.00000 0.00002 -0.00001 0.00001 1.88107 D1 3.13373 -0.00000 -0.00015 -0.00001 -0.00016 3.13357 D2 -1.07471 -0.00000 -0.00017 0.00001 -0.00016 -1.07487 D3 1.05821 -0.00000 -0.00015 -0.00001 -0.00016 1.05805 D4 -3.11782 0.00000 0.00010 0.00013 0.00023 -3.11759 D5 0.01549 0.00000 0.00012 0.00011 0.00023 0.01572 D6 3.13501 0.00000 0.00003 0.00003 0.00006 3.13508 D7 0.00202 0.00000 0.00002 0.00003 0.00005 0.00207 D8 0.00111 0.00000 0.00002 0.00005 0.00007 0.00118 D9 -3.13188 0.00000 0.00001 0.00005 0.00006 -3.13182 D10 -3.13945 -0.00000 -0.00003 -0.00003 -0.00006 -3.13951 D11 -0.00339 -0.00000 -0.00005 0.00001 -0.00004 -0.00344 D12 -0.00655 -0.00000 -0.00001 -0.00005 -0.00006 -0.00661 D13 3.12951 -0.00000 -0.00004 -0.00001 -0.00005 3.12946 D14 0.00729 -0.00000 0.00000 -0.00001 -0.00000 0.00729 D15 -3.12043 0.00000 -0.00007 0.00012 0.00004 -3.12039 D16 3.14034 -0.00000 0.00002 -0.00001 0.00001 3.14034 D17 0.01261 0.00000 -0.00006 0.00011 0.00005 0.01266 D18 0.01449 0.00000 0.00004 0.00004 0.00009 0.01457 D19 -3.11852 0.00000 0.00003 0.00004 0.00008 -3.11844 D20 -0.01013 -0.00000 -0.00003 -0.00003 -0.00006 -0.01019 D21 3.10703 -0.00000 -0.00018 0.00007 -0.00012 3.10691 D22 3.11715 -0.00000 0.00005 -0.00015 -0.00011 3.11704 D23 -0.04888 -0.00000 -0.00010 -0.00006 -0.00016 -0.04904 D24 0.00463 0.00000 0.00004 0.00003 0.00007 0.00470 D25 -3.11630 0.00000 0.00006 0.00000 0.00007 -3.11623 D26 -3.11204 0.00000 0.00020 -0.00007 0.00012 -3.11192 D27 0.05022 0.00000 0.00022 -0.00010 0.00013 0.05034 D28 -1.38681 0.00001 0.00172 -0.00017 0.00155 -1.38527 D29 2.75998 0.00001 0.00158 -0.00005 0.00153 2.76151 D30 0.67977 -0.00001 0.00159 -0.00017 0.00142 0.68120 D31 1.72977 0.00001 0.00156 -0.00007 0.00149 1.73126 D32 -0.40663 0.00001 0.00142 0.00005 0.00147 -0.40516 D33 -2.48684 -0.00001 0.00143 -0.00006 0.00137 -2.48547 D34 0.00366 0.00000 -0.00002 0.00001 -0.00000 0.00366 D35 -3.13245 0.00000 0.00000 -0.00003 -0.00002 -3.13247 D36 3.12452 -0.00000 -0.00004 0.00004 -0.00001 3.12451 D37 -0.01160 -0.00000 -0.00002 -0.00000 -0.00002 -0.01162 D38 3.09638 -0.00001 -0.00023 -0.00006 -0.00029 3.09608 D39 -1.08711 -0.00001 -0.00038 -0.00006 -0.00044 -1.08755 D40 0.94022 -0.00001 -0.00049 0.00001 -0.00048 0.93974 D41 -1.06322 0.00000 -0.00006 -0.00021 -0.00027 -1.06349 D42 1.03647 0.00000 -0.00021 -0.00020 -0.00041 1.03606 D43 3.06380 0.00000 -0.00032 -0.00013 -0.00045 3.06335 D44 1.02673 0.00000 -0.00010 -0.00008 -0.00018 1.02655 D45 3.12643 0.00000 -0.00024 -0.00008 -0.00032 3.12610 D46 -1.12943 0.00000 -0.00036 -0.00001 -0.00036 -1.12979 D47 -3.12225 -0.00001 -0.00066 0.00020 -0.00046 -3.12271 D48 1.01935 0.00001 -0.00061 0.00029 -0.00033 1.01902 D49 -1.05497 0.00000 -0.00063 0.00024 -0.00038 -1.05535 D50 -2.89503 -0.00000 0.00097 -0.00010 0.00087 -2.89416 D51 0.24930 -0.00000 0.00071 0.00013 0.00084 0.25014 D52 1.27281 0.00001 0.00109 -0.00003 0.00106 1.27387 D53 -1.86605 0.00001 0.00083 0.00020 0.00104 -1.86501 D54 -0.72301 -0.00000 0.00110 -0.00013 0.00096 -0.72204 D55 2.42132 0.00000 0.00084 0.00010 0.00094 2.42226 D56 -2.95358 -0.00000 0.00035 0.00039 0.00073 -2.95285 D57 -0.81746 0.00001 0.00039 0.00046 0.00086 -0.81661 D58 1.23445 0.00001 0.00041 0.00044 0.00085 1.23530 D59 0.18530 -0.00000 0.00060 0.00016 0.00076 0.18606 D60 2.32141 0.00001 0.00065 0.00023 0.00088 2.32229 D61 -1.90986 0.00000 0.00066 0.00021 0.00087 -1.90899 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.005913 0.001800 NO RMS Displacement 0.001458 0.001200 NO Predicted change in Energy=-6.314299D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.074180 0.500554 0.055775 2 8 0 0.025320 -0.002000 1.384298 3 6 0 1.197154 -0.058009 2.099336 4 6 0 1.058909 -0.595284 3.388773 5 6 0 2.166995 -0.713542 4.208270 6 6 0 3.427031 -0.295449 3.771212 7 6 0 3.557960 0.231977 2.493216 8 6 0 2.446165 0.349287 1.656292 9 1 0 2.570796 0.754836 0.661366 10 1 0 4.533182 0.535679 2.139264 11 6 0 4.612030 -0.396407 4.708427 12 6 0 4.622385 0.766753 5.716151 13 6 0 5.749065 0.700220 6.731836 14 6 0 5.636112 1.604606 7.936767 15 1 0 6.574127 1.613851 8.488655 16 1 0 5.362162 2.619376 7.637233 17 1 0 4.837119 1.238609 8.589197 18 8 0 6.701997 -0.041453 6.587523 19 1 0 4.725252 1.713449 5.170858 20 1 0 3.666693 0.828686 6.246295 21 8 0 5.812898 -0.411740 3.949479 22 1 0 6.531605 -0.494473 4.593817 23 1 0 4.524640 -1.334065 5.274041 24 1 0 2.029840 -1.151180 5.191168 25 8 0 -0.161706 -1.011248 3.835272 26 1 0 -0.800795 -0.869414 3.123031 27 1 0 -0.944259 0.450038 -0.323201 28 1 0 0.417791 1.538775 0.040241 29 1 0 0.728288 -0.110930 -0.572151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421239 0.000000 3 C 2.397750 1.373904 0.000000 4 C 3.644095 2.331997 1.403718 0.000000 5 C 4.805946 3.614953 2.412036 1.383263 0.000000 6 C 5.067514 4.165946 2.797122 2.417470 1.397681 7 C 4.260279 3.709985 2.410941 2.780583 2.402124 8 C 2.865458 2.461275 1.386436 2.412091 2.778513 9 H 2.581568 2.752250 2.148340 3.398143 3.860015 10 H 4.921876 4.602162 3.388679 3.861467 3.382334 11 C 6.560777 5.678319 4.310829 3.795486 2.515736 12 C 7.266147 6.363092 5.049137 4.468803 3.239431 13 C 8.764359 7.864512 6.538720 5.903556 4.604165 14 C 9.708968 8.774795 7.519590 6.817225 5.595558 15 H 10.705242 9.796415 8.516475 7.829860 6.569723 16 H 9.483178 8.628598 7.428592 6.848463 5.751106 17 H 9.800489 8.752319 7.553069 6.684493 5.489350 18 O 9.321237 8.464817 7.102633 6.510237 5.165152 19 H 7.019093 6.274565 5.001978 4.684886 3.655344 20 H 7.164939 6.130958 4.907353 4.122337 2.963293 21 O 6.994719 6.343824 4.985303 4.790459 3.667515 22 H 7.955013 7.271539 5.905023 5.604703 4.387078 23 H 7.099488 6.094947 4.772760 4.013892 2.660716 24 H 5.738039 4.453198 3.383461 2.121404 1.084632 25 O 4.077473 2.657223 2.401799 1.364656 2.377100 26 H 3.471377 2.111414 2.387076 1.898490 3.163830 27 H 1.087838 2.014938 3.272988 4.345587 5.618545 28 H 1.093715 2.081949 2.719743 4.022177 5.050259 29 H 1.093646 2.081759 2.712836 4.004101 5.028464 6 7 8 9 10 6 C 0.000000 7 C 1.388738 0.000000 8 C 2.418815 1.396528 0.000000 9 H 3.392252 2.145588 1.081610 0.000000 10 H 2.139533 1.081007 2.150266 2.466408 0.000000 11 C 1.514196 2.532408 3.816092 4.676612 2.734155 12 C 2.517923 3.436030 4.625221 5.455274 3.585454 13 C 3.892108 4.794382 6.065761 6.852371 4.753648 14 C 5.083513 5.986241 7.155135 7.940386 5.997508 15 H 5.983637 6.852162 8.082102 8.833516 6.755937 16 H 5.214121 5.951112 7.030505 7.741508 5.937733 17 H 5.249253 6.309559 7.387335 8.259585 6.495238 18 O 4.326839 5.169438 6.525475 7.267753 4.982354 19 H 2.771292 3.275225 4.405377 5.088825 3.258005 20 H 2.728947 3.801774 4.773639 5.691913 4.207655 21 O 2.395343 2.760402 4.144003 4.762753 2.410842 22 H 3.217867 3.712522 5.102137 5.719523 3.328624 23 H 2.131189 3.334659 4.499094 5.427503 3.650048 24 H 2.168108 3.395176 3.862651 4.944151 4.292591 25 O 3.659986 4.145194 3.660601 4.545250 5.226031 26 H 4.315563 4.539656 3.765542 4.479466 5.602982 27 H 6.035573 5.315047 3.927279 3.663044 6.006116 28 H 5.132255 4.193503 2.853209 2.373982 4.727425 29 H 5.116841 4.185821 2.851116 2.380326 4.716682 11 12 13 14 15 11 C 0.000000 12 C 1.539011 0.000000 13 C 2.567026 1.518371 0.000000 14 C 3.933825 2.580848 1.510805 0.000000 15 H 4.709679 3.494803 2.145194 1.088365 0.000000 16 H 4.270310 2.769484 2.156988 1.092945 1.790212 17 H 4.217145 2.919443 2.138059 1.094535 1.779919 18 O 2.832836 2.395261 1.216135 2.380354 2.524022 19 H 2.162904 1.097342 2.124024 2.914063 3.799478 20 H 2.181639 1.094639 2.142085 2.708941 3.754708 21 O 1.420676 2.434604 2.997005 4.471618 5.028578 22 H 1.925492 2.548616 2.571145 4.047636 4.429063 23 H 1.098526 2.149058 2.786162 4.118406 4.819164 24 H 2.733208 3.267317 4.431025 5.304514 6.258543 25 O 4.891726 5.439348 6.801207 7.568331 8.597474 26 H 5.660026 6.229943 7.641197 8.409911 9.452301 27 H 7.543613 8.219587 9.728141 10.623624 11.641709 28 H 6.567232 7.105673 8.596692 9.465217 10.453794 29 H 6.561208 7.448293 8.900247 9.971534 10.920023 16 17 18 19 20 16 H 0.000000 17 H 1.757391 0.000000 18 O 3.158649 3.020435 0.000000 19 H 2.703583 3.452973 2.999024 0.000000 20 H 2.831236 2.650872 3.175949 1.749262 0.000000 21 O 4.794826 5.020236 2.808360 2.681635 3.379380 22 H 4.508440 4.673105 2.051615 2.910465 3.562183 23 H 4.681433 4.207915 2.852536 3.055852 2.521674 24 H 5.595061 5.013831 5.001036 3.933416 2.777130 25 O 7.625579 7.256025 7.458271 5.752401 4.884160 26 H 8.398316 8.130731 8.305427 6.434437 5.709358 27 H 10.384868 10.652558 10.318183 7.995264 8.035081 28 H 9.128460 9.628354 9.211692 6.701341 7.040930 29 H 9.814344 10.130846 9.324750 7.230922 7.483870 21 22 23 24 25 21 O 0.000000 22 H 0.968790 0.000000 23 H 2.065129 2.279369 0.000000 24 H 4.049703 4.588461 2.502867 0.000000 25 O 6.005693 6.755949 4.912851 2.580873 0.000000 26 H 6.680825 7.487848 5.762205 3.516969 0.967388 27 H 8.040997 8.997650 8.026270 6.466639 4.476678 28 H 6.942178 7.889732 7.246522 6.030473 4.608763 29 H 6.810939 7.778998 7.077168 5.999333 4.585634 26 27 28 29 26 H 0.000000 27 H 3.692974 0.000000 28 H 4.097307 1.781185 0.000000 29 H 4.070352 1.781594 1.786886 0.000000 Stoichiometry C11H14O4 Framework group C1[X(C11H14O4)] Deg. of freedom 81 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 4.816915 -0.814419 0.778525 2 8 0 3.993943 0.239385 0.296719 3 6 0 2.659143 -0.019429 0.099393 4 6 0 1.930883 1.069019 -0.405920 5 6 0 0.577012 0.935460 -0.656143 6 6 0 -0.080837 -0.271555 -0.403434 7 6 0 0.645842 -1.345783 0.093120 8 6 0 2.014334 -1.222430 0.342732 9 1 0 2.563951 -2.073541 0.721430 10 1 0 0.149073 -2.289665 0.268855 11 6 0 -1.572218 -0.372064 -0.645236 12 6 0 -2.365373 0.254400 0.515369 13 6 0 -3.870541 0.247592 0.315681 14 6 0 -4.685256 1.125406 1.236667 15 1 0 -5.744516 0.898269 1.132197 16 1 0 -4.370442 0.997328 2.275424 17 1 0 -4.514222 2.175424 0.979337 18 8 0 -4.402506 -0.432008 -0.541140 19 1 0 -2.152350 -0.301456 1.437218 20 1 0 -2.034311 1.281075 0.701297 21 8 0 -1.930622 -1.735938 -0.817613 22 1 0 -2.884837 -1.739219 -0.984993 23 1 0 -1.811109 0.187464 -1.559905 24 1 0 0.047483 1.789100 -1.065194 25 8 0 2.553405 2.256235 -0.661402 26 1 0 3.490572 2.150699 -0.445954 27 1 0 5.820941 -0.402479 0.853552 28 1 0 4.486722 -1.151856 1.765096 29 1 0 4.819866 -1.659715 0.084603 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4610122 0.2508874 0.2315036 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 519 symmetry adapted cartesian basis functions of A symmetry. There are 489 symmetry adapted basis functions of A symmetry. 489 basis functions, 742 primitive gaussians, 519 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 976.5041676480 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 489 RedAO= T EigKep= 1.50D-06 NBF= 489 NBsUse= 488 1.00D-06 EigRej= 8.72D-07 NBFU= 488 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262020/Gau-377875.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000460 -0.000025 -0.000032 Ang= 0.05 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) = -728.716913131 A.U. after 9 cycles NFock= 9 Conv=0.77D-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 0.000000061 -0.000004885 0.000005230 2 8 -0.000013698 0.000003989 -0.000000411 3 6 0.000060476 0.000028601 -0.000052122 4 6 0.000012809 -0.000032081 0.000073799 5 6 -0.000062550 0.000000773 -0.000013727 6 6 0.000040076 0.000031467 -0.000033759 7 6 0.000033769 -0.000018179 0.000046041 8 6 -0.000074055 -0.000010302 -0.000008879 9 1 0.000004410 -0.000000328 0.000000143 10 1 -0.000006991 0.000001309 0.000001645 11 6 0.000017135 -0.000008704 -0.000048823 12 6 -0.000000841 0.000023293 0.000026804 13 6 -0.000031165 -0.000007364 -0.000010231 14 6 0.000010124 0.000012046 -0.000008855 15 1 -0.000001642 0.000000768 0.000001684 16 1 -0.000005223 -0.000000317 0.000004338 17 1 -0.000000225 -0.000004861 0.000002764 18 8 0.000012341 -0.000007859 -0.000000630 19 1 0.000004244 -0.000006786 -0.000006469 20 1 0.000005519 0.000002371 0.000001264 21 8 -0.000022426 0.000001420 0.000022187 22 1 0.000008284 -0.000000338 0.000004393 23 1 -0.000001273 -0.000008218 0.000008417 24 1 0.000003544 -0.000003010 0.000001406 25 8 0.000005316 0.000007881 -0.000009591 26 1 -0.000001035 -0.000000085 -0.000002462 27 1 0.000000509 -0.000000126 -0.000001611 28 1 0.000000686 -0.000000080 -0.000001548 29 1 0.000001823 -0.000000396 -0.000000995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074055 RMS 0.000021069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042840 RMS 0.000009578 Search for a local minimum. Step number 15 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 9 10 11 12 13 14 15 DE= -3.64D-08 DEPred=-6.31D-08 R= 5.77D-01 Trust test= 5.77D-01 RLast= 4.98D-03 DXMaxT set to 1.06D+00 ITU= 0 0 0 1 1 1 1 1 0 1 1 1 -1 0 0 Eigenvalues --- 0.00122 0.00184 0.00479 0.00548 0.01397 Eigenvalues --- 0.01508 0.01651 0.01982 0.02113 0.02129 Eigenvalues --- 0.02159 0.02172 0.02178 0.02189 0.02216 Eigenvalues --- 0.02231 0.02307 0.02897 0.03944 0.05352 Eigenvalues --- 0.05612 0.06213 0.07176 0.07452 0.08084 Eigenvalues --- 0.09341 0.10109 0.10654 0.13257 0.14019 Eigenvalues --- 0.15852 0.15988 0.16000 0.16000 0.16003 Eigenvalues --- 0.16014 0.16033 0.16065 0.16391 0.17616 Eigenvalues --- 0.19461 0.21239 0.22028 0.22897 0.23773 Eigenvalues --- 0.23983 0.24247 0.24986 0.25050 0.25279 Eigenvalues --- 0.25503 0.28456 0.29548 0.31305 0.33426 Eigenvalues --- 0.34047 0.34238 0.34314 0.34376 0.34386 Eigenvalues --- 0.34459 0.34665 0.35025 0.35066 0.35720 Eigenvalues --- 0.35847 0.35901 0.41258 0.42347 0.42792 Eigenvalues --- 0.42993 0.43865 0.46617 0.46718 0.47645 Eigenvalues --- 0.50250 0.51832 0.52774 0.53922 0.54257 Eigenvalues --- 0.97164 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 RFO step: Lambda=-6.78368182D-08. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.74558 -0.74558 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00099329 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68575 -0.00000 -0.00000 -0.00001 -0.00001 2.68574 R2 2.05572 0.00000 0.00000 0.00000 0.00000 2.05572 R3 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 R4 2.06669 0.00000 -0.00000 0.00000 0.00000 2.06670 R5 2.59630 0.00001 -0.00001 0.00002 0.00001 2.59632 R6 2.65264 0.00004 -0.00001 0.00009 0.00009 2.65273 R7 2.61998 -0.00004 0.00002 -0.00010 -0.00008 2.61991 R8 2.61399 -0.00004 -0.00001 -0.00007 -0.00008 2.61391 R9 2.57883 -0.00001 0.00001 -0.00003 -0.00002 2.57881 R10 2.64123 0.00004 0.00002 0.00008 0.00010 2.64133 R11 2.04966 0.00000 0.00001 -0.00001 0.00001 2.04966 R12 2.62434 -0.00003 -0.00002 -0.00006 -0.00008 2.62426 R13 2.86142 -0.00000 0.00000 -0.00000 0.00000 2.86142 R14 2.63906 0.00004 -0.00000 0.00008 0.00008 2.63914 R15 2.04281 -0.00001 -0.00001 -0.00001 -0.00002 2.04279 R16 2.04395 0.00000 -0.00000 0.00000 -0.00000 2.04395 R17 2.90831 0.00001 0.00009 0.00004 0.00013 2.90844 R18 2.68469 -0.00003 -0.00002 -0.00007 -0.00008 2.68460 R19 2.07591 0.00001 0.00000 0.00002 0.00002 2.07594 R20 2.86931 -0.00002 -0.00003 -0.00003 -0.00006 2.86925 R21 2.07368 -0.00000 0.00001 -0.00001 0.00000 2.07368 R22 2.06857 -0.00000 -0.00001 -0.00001 -0.00002 2.06855 R23 2.85501 0.00000 -0.00003 0.00001 -0.00002 2.85499 R24 2.29816 0.00001 0.00001 0.00001 0.00002 2.29819 R25 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R26 2.06537 -0.00000 -0.00001 -0.00000 -0.00001 2.06536 R27 2.06837 0.00000 0.00001 0.00001 0.00002 2.06839 R28 1.83075 0.00001 0.00001 0.00000 0.00001 1.83076 R29 1.82810 0.00000 0.00000 0.00000 0.00000 1.82810 A1 1.85151 0.00000 0.00000 0.00001 0.00001 1.85152 A2 1.93878 0.00000 0.00000 0.00000 0.00001 1.93879 A3 1.93859 0.00000 0.00000 0.00000 0.00000 1.93859 A4 1.91055 -0.00000 -0.00000 -0.00000 -0.00001 1.91055 A5 1.91129 -0.00000 0.00000 -0.00000 -0.00000 1.91129 A6 1.91208 -0.00000 -0.00000 -0.00001 -0.00001 1.91207 A7 2.06188 -0.00000 0.00002 -0.00002 -0.00000 2.06188 A8 1.99289 -0.00001 -0.00000 -0.00004 -0.00005 1.99285 A9 2.20197 0.00001 -0.00001 0.00002 0.00002 2.20199 A10 2.08829 0.00001 0.00001 0.00002 0.00003 2.08832 A11 2.09213 -0.00000 -0.00002 -0.00001 -0.00003 2.09210 A12 2.10054 -0.00001 0.00001 -0.00005 -0.00004 2.10050 A13 2.09049 0.00002 0.00001 0.00006 0.00007 2.09056 A14 2.10755 0.00000 -0.00000 0.00001 0.00000 2.10755 A15 2.06016 0.00000 0.00005 0.00002 0.00008 2.06024 A16 2.11539 -0.00000 -0.00005 -0.00003 -0.00008 2.11531 A17 2.07873 -0.00000 0.00003 -0.00001 0.00002 2.07874 A18 2.08522 -0.00001 -0.00011 0.00002 -0.00010 2.08512 A19 2.11898 0.00001 0.00008 -0.00000 0.00008 2.11906 A20 2.10406 -0.00000 -0.00003 0.00001 -0.00002 2.10404 A21 2.08641 0.00000 -0.00001 0.00003 0.00002 2.08643 A22 2.09253 -0.00000 0.00004 -0.00004 0.00000 2.09253 A23 2.09557 -0.00000 0.00001 -0.00001 -0.00000 2.09557 A24 2.10354 0.00000 -0.00003 0.00004 0.00000 2.10355 A25 2.08406 -0.00000 0.00002 -0.00002 -0.00000 2.08406 A26 1.93923 -0.00000 -0.00014 0.00007 -0.00007 1.93916 A27 1.90877 0.00001 0.00006 0.00003 0.00010 1.90886 A28 1.88951 -0.00000 0.00000 0.00000 0.00001 1.88951 A29 1.93079 -0.00001 0.00005 -0.00005 -0.00000 1.93079 A30 1.88441 0.00000 -0.00001 -0.00005 -0.00006 1.88436 A31 1.91038 -0.00000 0.00003 -0.00001 0.00003 1.91040 A32 1.99312 -0.00001 -0.00002 -0.00002 -0.00004 1.99308 A33 1.90422 -0.00000 -0.00009 -0.00005 -0.00014 1.90408 A34 1.93265 0.00001 -0.00000 0.00004 0.00003 1.93268 A35 1.87617 0.00001 -0.00002 0.00001 -0.00001 1.87616 A36 1.90324 0.00000 0.00012 -0.00002 0.00010 1.90334 A37 1.84803 0.00000 0.00002 0.00004 0.00006 1.84809 A38 2.03957 0.00000 0.00002 -0.00000 0.00002 2.03959 A39 2.12796 0.00000 -0.00003 0.00004 0.00001 2.12797 A40 2.11565 -0.00000 0.00001 -0.00004 -0.00003 2.11562 A41 1.92311 0.00000 0.00001 0.00002 0.00002 1.92313 A42 1.93474 0.00001 0.00006 0.00003 0.00009 1.93482 A43 1.90690 -0.00001 -0.00008 -0.00003 -0.00011 1.90679 A44 1.92529 -0.00000 0.00004 0.00001 0.00005 1.92534 A45 1.90681 -0.00000 -0.00003 -0.00002 -0.00006 1.90675 A46 1.86592 -0.00000 0.00000 -0.00001 -0.00001 1.86591 A47 1.84699 0.00001 0.00009 -0.00005 0.00004 1.84703 A48 1.88107 -0.00000 0.00001 -0.00002 -0.00001 1.88106 D1 3.13357 -0.00000 -0.00012 -0.00004 -0.00016 3.13342 D2 -1.07487 -0.00000 -0.00012 -0.00003 -0.00015 -1.07502 D3 1.05805 -0.00000 -0.00012 -0.00004 -0.00016 1.05788 D4 -3.11759 0.00000 0.00017 0.00011 0.00029 -3.11730 D5 0.01572 0.00000 0.00017 0.00012 0.00029 0.01601 D6 3.13508 0.00000 0.00005 -0.00000 0.00004 3.13512 D7 0.00207 0.00000 0.00004 -0.00001 0.00003 0.00210 D8 0.00118 0.00000 0.00005 -0.00001 0.00004 0.00122 D9 -3.13182 -0.00000 0.00004 -0.00002 0.00003 -3.13180 D10 -3.13951 -0.00000 -0.00004 0.00000 -0.00004 -3.13954 D11 -0.00344 0.00000 -0.00003 0.00001 -0.00003 -0.00346 D12 -0.00661 -0.00000 -0.00005 0.00001 -0.00004 -0.00665 D13 3.12946 0.00000 -0.00003 0.00001 -0.00002 3.12944 D14 0.00729 -0.00000 -0.00000 -0.00001 -0.00001 0.00728 D15 -3.12039 0.00000 0.00003 0.00004 0.00007 -3.12032 D16 3.14034 -0.00000 0.00000 -0.00000 0.00000 3.14034 D17 0.01266 0.00000 0.00004 0.00005 0.00009 0.01275 D18 0.01457 0.00000 0.00006 0.00003 0.00009 0.01466 D19 -3.11844 0.00000 0.00006 0.00002 0.00008 -3.11836 D20 -0.01019 0.00000 -0.00005 0.00003 -0.00002 -0.01021 D21 3.10691 0.00000 -0.00009 0.00010 0.00001 3.10692 D22 3.11704 -0.00000 -0.00008 -0.00003 -0.00011 3.11693 D23 -0.04904 0.00000 -0.00012 0.00004 -0.00008 -0.04912 D24 0.00470 -0.00000 0.00005 -0.00002 0.00003 0.00472 D25 -3.11623 -0.00000 0.00005 -0.00005 0.00000 -3.11622 D26 -3.11192 -0.00000 0.00009 -0.00009 -0.00000 -3.11192 D27 0.05034 -0.00000 0.00009 -0.00012 -0.00002 0.05032 D28 -1.38527 -0.00000 0.00115 -0.00033 0.00083 -1.38444 D29 2.76151 0.00000 0.00114 -0.00033 0.00081 2.76232 D30 0.68120 -0.00000 0.00106 -0.00034 0.00072 0.68191 D31 1.73126 -0.00000 0.00111 -0.00025 0.00086 1.73211 D32 -0.40516 0.00000 0.00110 -0.00026 0.00084 -0.40432 D33 -2.48547 -0.00000 0.00102 -0.00027 0.00075 -2.48472 D34 0.00366 0.00000 -0.00000 0.00001 0.00000 0.00366 D35 -3.13247 -0.00000 -0.00001 0.00000 -0.00001 -3.13248 D36 3.12451 0.00000 -0.00000 0.00003 0.00002 3.12454 D37 -0.01162 0.00000 -0.00002 0.00003 0.00001 -0.01161 D38 3.09608 -0.00000 -0.00022 -0.00002 -0.00024 3.09584 D39 -1.08755 -0.00001 -0.00033 -0.00006 -0.00038 -1.08793 D40 0.93974 -0.00000 -0.00036 -0.00002 -0.00037 0.93937 D41 -1.06349 0.00001 -0.00020 0.00003 -0.00017 -1.06366 D42 1.03606 0.00000 -0.00031 -0.00000 -0.00031 1.03575 D43 3.06335 0.00001 -0.00034 0.00004 -0.00030 3.06305 D44 1.02655 -0.00000 -0.00013 -0.00004 -0.00018 1.02638 D45 3.12610 -0.00000 -0.00024 -0.00007 -0.00031 3.12579 D46 -1.12979 0.00000 -0.00027 -0.00003 -0.00030 -1.13010 D47 -3.12271 -0.00000 -0.00034 0.00003 -0.00032 -3.12303 D48 1.01902 -0.00000 -0.00024 -0.00005 -0.00029 1.01873 D49 -1.05535 0.00000 -0.00028 0.00005 -0.00023 -1.05559 D50 -2.89416 -0.00000 0.00065 0.00011 0.00076 -2.89340 D51 0.25014 -0.00000 0.00063 0.00017 0.00080 0.25094 D52 1.27387 0.00000 0.00079 0.00018 0.00097 1.27484 D53 -1.86501 0.00001 0.00077 0.00023 0.00100 -1.86400 D54 -0.72204 -0.00000 0.00072 0.00013 0.00085 -0.72119 D55 2.42226 0.00000 0.00070 0.00019 0.00089 2.42315 D56 -2.95285 0.00000 0.00055 0.00032 0.00087 -2.95198 D57 -0.81661 0.00001 0.00064 0.00037 0.00101 -0.81560 D58 1.23530 0.00001 0.00063 0.00036 0.00099 1.23628 D59 0.18606 -0.00000 0.00057 0.00026 0.00083 0.18688 D60 2.32229 0.00000 0.00066 0.00031 0.00097 2.32326 D61 -1.90899 0.00000 0.00065 0.00030 0.00095 -1.90804 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.004738 0.001800 NO RMS Displacement 0.000993 0.001200 YES Predicted change in Energy=-3.391863D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.073991 0.499932 0.055723 2 8 0 0.025210 -0.001658 1.384606 3 6 0 1.197202 -0.057743 2.099395 4 6 0 1.059008 -0.594401 3.389143 5 6 0 2.167192 -0.712621 4.208441 6 6 0 3.427320 -0.295125 3.770911 7 6 0 3.558185 0.231618 2.492673 8 6 0 2.446221 0.348898 1.655900 9 1 0 2.570782 0.753927 0.660754 10 1 0 4.533425 0.534832 2.138383 11 6 0 4.612393 -0.396088 4.708034 12 6 0 4.622543 0.766962 5.715993 13 6 0 5.749060 0.700262 6.731802 14 6 0 5.635452 1.603673 7.937390 15 1 0 6.573644 1.613680 8.488963 16 1 0 5.360036 2.618309 7.638761 17 1 0 4.837191 1.236101 8.589846 18 8 0 6.702438 -0.040782 6.587090 19 1 0 4.725609 1.713665 5.170745 20 1 0 3.666741 0.828883 6.245914 21 8 0 5.813250 -0.411113 3.949147 22 1 0 6.531994 -0.493572 4.593489 23 1 0 4.525129 -1.333828 5.273555 24 1 0 2.030196 -1.149818 5.191562 25 8 0 -0.161678 -1.009731 3.836007 26 1 0 -0.800800 -0.868066 3.123760 27 1 0 -0.944536 0.449509 -0.323031 28 1 0 0.417966 1.538022 0.039379 29 1 0 0.727769 -0.112225 -0.571894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421232 0.000000 3 C 2.397748 1.373912 0.000000 4 C 3.644107 2.332006 1.403763 0.000000 5 C 4.805918 3.614914 2.412017 1.383220 0.000000 6 C 5.067499 4.165924 2.797095 2.417480 1.397733 7 C 4.260319 3.710005 2.410941 2.780620 2.402147 8 C 2.865458 2.461256 1.386396 2.412116 2.778516 9 H 2.581577 2.752237 2.148306 3.398170 3.860017 10 H 4.921914 4.602174 3.388665 3.861495 3.382357 11 C 6.560788 5.678292 4.310801 3.795437 2.515710 12 C 7.266312 6.362953 5.049048 4.468369 3.238924 13 C 8.764506 7.864328 6.538592 5.903059 4.603625 14 C 9.709210 8.774445 7.519345 6.816298 5.594560 15 H 10.705394 9.796081 8.516242 7.829112 6.568970 16 H 9.483261 8.627807 7.427989 6.846867 5.749473 17 H 9.801085 8.752297 7.553113 6.683765 5.488453 18 O 9.321342 8.464794 7.102627 6.510119 5.165055 19 H 7.019554 6.274625 5.002072 4.684573 3.654913 20 H 7.164811 6.130486 4.906969 4.121546 2.962461 21 O 6.994844 6.343968 4.985414 4.790618 3.667681 22 H 7.955135 7.271668 5.905121 5.604836 4.387225 23 H 7.099372 6.094906 4.772713 4.013945 2.660871 24 H 5.738053 4.453219 3.383490 2.121416 1.084636 25 O 4.077397 2.657161 2.401803 1.364647 2.377103 26 H 3.471243 2.111306 2.387040 1.898475 3.163807 27 H 1.087839 2.014939 3.272994 4.345592 5.618508 28 H 1.093716 2.081947 2.719805 4.022323 5.050373 29 H 1.093648 2.081756 2.712770 4.004002 5.028322 6 7 8 9 10 6 C 0.000000 7 C 1.388696 0.000000 8 C 2.418800 1.396570 0.000000 9 H 3.392233 2.145623 1.081609 0.000000 10 H 2.139497 1.080997 2.150298 2.466446 0.000000 11 C 1.514197 2.532429 3.816128 4.676664 2.734219 12 C 2.517922 3.436458 4.625528 5.455762 3.586241 13 C 3.892062 4.794765 6.066052 6.852879 4.754433 14 C 5.083387 5.986862 7.155611 7.941266 5.998781 15 H 5.983553 6.852634 8.082453 8.834192 6.756943 16 H 5.213804 5.951905 7.031015 7.742638 5.939555 17 H 5.249240 6.310338 7.388063 8.260726 6.496571 18 O 4.326887 5.169601 6.525632 7.267984 4.982664 19 H 2.771340 3.275883 4.405942 5.089635 3.259110 20 H 2.728801 3.802016 4.773707 5.692166 4.208256 21 O 2.395389 2.760387 4.144091 4.762819 2.410732 22 H 3.217922 3.712529 5.102228 5.719603 3.328579 23 H 2.131204 3.334503 4.498984 5.427350 3.649831 24 H 2.168110 3.395160 3.862659 4.944158 4.292563 25 O 3.660027 4.145223 3.660584 4.545224 5.226049 26 H 4.315560 4.539639 3.765469 4.479378 5.602950 27 H 6.035558 5.315088 3.927279 3.663054 6.006154 28 H 5.132346 4.193604 2.853239 2.373927 4.727495 29 H 5.116736 4.185816 2.851101 2.380407 4.716704 11 12 13 14 15 11 C 0.000000 12 C 1.539080 0.000000 13 C 2.567027 1.518340 0.000000 14 C 3.933755 2.580828 1.510795 0.000000 15 H 4.709681 3.494723 2.145201 1.088365 0.000000 16 H 4.270212 2.769191 2.157039 1.092941 1.790242 17 H 4.216994 2.919794 2.137980 1.094544 1.779891 18 O 2.832910 2.395249 1.216148 2.380336 2.524075 19 H 2.162862 1.097344 2.123991 2.914488 3.799448 20 H 2.181716 1.094627 2.142121 2.708729 3.754632 21 O 1.420632 2.434623 2.997072 4.471807 5.028710 22 H 1.925485 2.548522 2.571110 4.047702 4.429105 23 H 1.098538 2.149083 2.786039 4.117978 4.819032 24 H 2.733066 3.266395 4.430021 5.302750 6.257212 25 O 4.891702 5.438728 6.800480 7.566898 8.596328 26 H 5.659978 6.229418 7.640569 8.408678 9.451291 27 H 7.543614 8.219669 9.728194 10.623694 11.641716 28 H 6.567369 7.106121 8.597147 9.465994 10.454357 29 H 6.561138 7.448474 8.900420 9.971839 10.920263 16 17 18 19 20 16 H 0.000000 17 H 1.757392 0.000000 18 O 3.158926 3.020034 0.000000 19 H 2.704068 3.454095 2.998661 0.000000 20 H 2.830073 2.651377 3.176188 1.749293 0.000000 21 O 4.795419 5.020169 2.808299 2.681407 3.379383 22 H 4.508987 4.672793 2.051467 2.910008 3.562172 23 H 4.680881 4.207102 2.852720 3.055810 2.521831 24 H 5.592441 5.012002 5.000730 3.932584 2.775823 25 O 7.623184 7.254753 7.458110 5.751867 4.883129 26 H 8.396187 8.129734 8.305277 6.434025 5.708450 27 H 10.384673 10.653002 10.318253 7.995636 8.034851 28 H 9.129166 9.629703 9.211934 6.702055 7.041199 29 H 9.814712 10.131279 9.324850 7.231493 7.483699 21 22 23 24 25 21 O 0.000000 22 H 0.968798 0.000000 23 H 2.065120 2.279480 0.000000 24 H 4.049787 4.588522 2.503053 0.000000 25 O 6.005907 6.756141 4.913018 2.580982 0.000000 26 H 6.680998 7.488005 5.762298 3.517063 0.967389 27 H 8.041134 8.997781 8.026164 6.466654 4.476588 28 H 6.942226 7.889780 7.246580 6.030651 4.608840 29 H 6.811113 7.779180 7.076831 5.999195 4.585436 26 27 28 29 26 H 0.000000 27 H 3.692834 0.000000 28 H 4.097322 1.781182 0.000000 29 H 4.070095 1.781595 1.786882 0.000000 Stoichiometry C11H14O4 Framework group C1[X(C11H14O4)] Deg. of freedom 81 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 4.817238 -0.813685 0.778041 2 8 0 3.993857 0.239937 0.296559 3 6 0 2.659113 -0.019289 0.099347 4 6 0 1.930524 1.068977 -0.406009 5 6 0 0.576705 0.935039 -0.656075 6 6 0 -0.080822 -0.272175 -0.403195 7 6 0 0.646152 -1.346162 0.093331 8 6 0 2.014676 -1.222419 0.342807 9 1 0 2.564558 -2.073357 0.721506 10 1 0 0.149654 -2.290153 0.269184 11 6 0 -1.572203 -0.372960 -0.644892 12 6 0 -2.365319 0.254543 0.515270 13 6 0 -3.870444 0.247819 0.315499 14 6 0 -4.685013 1.127215 1.235087 15 1 0 -5.744258 0.899589 1.131531 16 1 0 -4.369694 1.001451 2.273969 17 1 0 -4.514409 2.176742 0.975441 18 8 0 -4.402546 -0.432968 -0.540312 19 1 0 -2.152433 -0.300836 1.437439 20 1 0 -2.034022 1.281249 0.700545 21 8 0 -1.930665 -1.736920 -0.816097 22 1 0 -2.884942 -1.740358 -0.983171 23 1 0 -1.811153 0.185850 -1.559999 24 1 0 0.046850 1.788437 -1.065220 25 8 0 2.552780 2.256295 -0.661616 26 1 0 3.489999 2.150931 -0.446301 27 1 0 5.821171 -0.401479 0.852878 28 1 0 4.487381 -1.151335 1.764653 29 1 0 4.820258 -1.658904 0.084024 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4609973 0.2509112 0.2314943 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 519 symmetry adapted cartesian basis functions of A symmetry. There are 489 symmetry adapted basis functions of A symmetry. 489 basis functions, 742 primitive gaussians, 519 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 976.5080238005 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 489 RedAO= T EigKep= 1.50D-06 NBF= 489 NBsUse= 488 1.00D-06 EigRej= 8.72D-07 NBFU= 488 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262020/Gau-377875.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000277 -0.000014 -0.000021 Ang= 0.03 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) = -728.716913156 A.U. after 8 cycles NFock= 8 Conv=0.69D-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 0.000001087 -0.000002440 0.000000395 2 8 -0.000008943 0.000001322 0.000001943 3 6 0.000036249 0.000016608 -0.000032965 4 6 0.000005596 -0.000018527 0.000041375 5 6 -0.000022421 -0.000000790 -0.000007405 6 6 0.000021205 0.000013245 -0.000011380 7 6 0.000016486 -0.000013453 0.000025408 8 6 -0.000046901 -0.000006606 -0.000004822 9 1 0.000005318 0.000000377 -0.000000035 10 1 -0.000001379 0.000004006 0.000000203 11 6 0.000005351 0.000008546 -0.000014829 12 6 -0.000000590 0.000000291 -0.000003197 13 6 -0.000007811 -0.000003886 -0.000007711 14 6 0.000003661 0.000010835 -0.000003016 15 1 -0.000001053 0.000000711 0.000001436 16 1 -0.000003340 -0.000000746 0.000002784 17 1 0.000000634 -0.000003185 0.000002628 18 8 0.000000234 -0.000004742 -0.000000846 19 1 0.000002965 -0.000001799 0.000000357 20 1 0.000004962 0.000002575 0.000003303 21 8 -0.000014121 0.000001677 0.000009915 22 1 0.000002216 -0.000001095 0.000004300 23 1 -0.000000932 -0.000007578 0.000002615 24 1 -0.000003786 0.000000187 -0.000001166 25 8 0.000003856 0.000004976 -0.000005824 26 1 -0.000000886 0.000000251 -0.000001202 27 1 0.000000573 -0.000000045 -0.000000878 28 1 0.000000398 -0.000000231 -0.000001096 29 1 0.000001374 -0.000000483 -0.000000290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046901 RMS 0.000011138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027619 RMS 0.000005551 Search for a local minimum. Step number 16 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 9 10 11 12 13 14 15 16 DE= -2.52D-08 DEPred=-3.39D-08 R= 7.43D-01 Trust test= 7.43D-01 RLast= 3.91D-03 DXMaxT set to 1.06D+00 ITU= 0 0 0 0 1 1 1 1 1 0 1 1 1 -1 0 0 Eigenvalues --- 0.00119 0.00163 0.00484 0.00488 0.01395 Eigenvalues --- 0.01501 0.01668 0.01966 0.02123 0.02142 Eigenvalues --- 0.02160 0.02174 0.02181 0.02206 0.02222 Eigenvalues --- 0.02238 0.02313 0.02922 0.03952 0.05332 Eigenvalues --- 0.05632 0.06281 0.07065 0.07439 0.08176 Eigenvalues --- 0.09605 0.10108 0.10654 0.13050 0.14039 Eigenvalues --- 0.15904 0.15970 0.16000 0.16001 0.16004 Eigenvalues --- 0.16015 0.16038 0.16137 0.16294 0.17786 Eigenvalues --- 0.19424 0.21868 0.22207 0.22444 0.23223 Eigenvalues --- 0.23945 0.24277 0.24934 0.25003 0.25138 Eigenvalues --- 0.25702 0.28439 0.29652 0.31446 0.33470 Eigenvalues --- 0.34034 0.34206 0.34304 0.34373 0.34386 Eigenvalues --- 0.34465 0.34666 0.35028 0.35066 0.35751 Eigenvalues --- 0.35817 0.35937 0.38050 0.42352 0.42634 Eigenvalues --- 0.42953 0.43873 0.46034 0.46636 0.47723 Eigenvalues --- 0.49558 0.50342 0.52220 0.53924 0.54149 Eigenvalues --- 0.97178 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-3.13219022D-08. 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. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.60990 -0.60990 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00047547 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68574 -0.00000 -0.00001 0.00000 -0.00001 2.68573 R2 2.05572 0.00000 0.00000 -0.00000 0.00000 2.05572 R3 2.06682 0.00000 0.00000 0.00000 0.00000 2.06683 R4 2.06670 0.00000 0.00000 0.00000 0.00000 2.06670 R5 2.59632 0.00001 0.00001 0.00001 0.00002 2.59633 R6 2.65273 0.00002 0.00005 0.00003 0.00009 2.65281 R7 2.61991 -0.00003 -0.00005 -0.00004 -0.00008 2.61982 R8 2.61391 -0.00002 -0.00005 -0.00002 -0.00007 2.61384 R9 2.57881 -0.00001 -0.00001 -0.00001 -0.00002 2.57879 R10 2.64133 0.00002 0.00006 0.00001 0.00007 2.64141 R11 2.04966 -0.00000 0.00000 -0.00000 0.00000 2.04967 R12 2.62426 -0.00001 -0.00005 -0.00002 -0.00006 2.62419 R13 2.86142 -0.00001 0.00000 -0.00002 -0.00002 2.86140 R14 2.63914 0.00002 0.00005 0.00003 0.00008 2.63921 R15 2.04279 -0.00000 -0.00001 0.00000 -0.00001 2.04278 R16 2.04395 0.00000 -0.00000 0.00000 0.00000 2.04395 R17 2.90844 -0.00000 0.00008 -0.00002 0.00006 2.90850 R18 2.68460 -0.00002 -0.00005 -0.00001 -0.00007 2.68454 R19 2.07594 0.00001 0.00001 0.00001 0.00003 2.07597 R20 2.86925 -0.00001 -0.00004 -0.00000 -0.00004 2.86921 R21 2.07368 -0.00000 0.00000 -0.00000 0.00000 2.07368 R22 2.06855 -0.00000 -0.00001 -0.00000 -0.00002 2.06853 R23 2.85499 0.00001 -0.00001 0.00002 0.00000 2.85499 R24 2.29819 0.00000 0.00001 0.00000 0.00002 2.29820 R25 2.05671 0.00000 -0.00000 0.00000 0.00000 2.05671 R26 2.06536 -0.00000 -0.00000 -0.00000 -0.00001 2.06535 R27 2.06839 0.00000 0.00001 0.00000 0.00001 2.06840 R28 1.83076 0.00000 0.00001 0.00001 0.00002 1.83078 R29 1.82810 0.00000 0.00000 0.00000 0.00000 1.82810 A1 1.85152 0.00000 0.00001 0.00000 0.00001 1.85153 A2 1.93879 0.00000 0.00000 0.00000 0.00000 1.93879 A3 1.93859 -0.00000 0.00000 -0.00000 -0.00000 1.93859 A4 1.91055 -0.00000 -0.00000 -0.00000 -0.00001 1.91054 A5 1.91129 0.00000 -0.00000 0.00000 0.00000 1.91130 A6 1.91207 -0.00000 -0.00001 -0.00000 -0.00001 1.91206 A7 2.06188 -0.00000 -0.00000 -0.00001 -0.00001 2.06187 A8 1.99285 -0.00001 -0.00003 -0.00002 -0.00005 1.99280 A9 2.20199 0.00001 0.00001 0.00002 0.00003 2.20202 A10 2.08832 0.00000 0.00002 0.00000 0.00002 2.08834 A11 2.09210 -0.00000 -0.00002 0.00000 -0.00002 2.09208 A12 2.10050 -0.00001 -0.00002 -0.00002 -0.00004 2.10045 A13 2.09056 0.00001 0.00004 0.00002 0.00006 2.09062 A14 2.10755 0.00000 0.00000 -0.00000 0.00000 2.10755 A15 2.06024 -0.00000 0.00005 -0.00002 0.00002 2.06026 A16 2.11531 0.00000 -0.00005 0.00002 -0.00002 2.11528 A17 2.07874 -0.00000 0.00001 -0.00001 0.00001 2.07875 A18 2.08512 0.00000 -0.00006 0.00002 -0.00004 2.08508 A19 2.11906 0.00000 0.00005 -0.00001 0.00004 2.11909 A20 2.10404 0.00000 -0.00001 0.00001 -0.00000 2.10403 A21 2.08643 0.00000 0.00001 0.00001 0.00002 2.08645 A22 2.09253 -0.00000 0.00000 -0.00002 -0.00002 2.09252 A23 2.09557 -0.00000 -0.00000 -0.00001 -0.00001 2.09556 A24 2.10355 0.00001 0.00000 0.00003 0.00004 2.10358 A25 2.08406 -0.00000 -0.00000 -0.00003 -0.00003 2.08403 A26 1.93916 0.00001 -0.00004 0.00004 0.00000 1.93916 A27 1.90886 0.00000 0.00006 -0.00001 0.00004 1.90891 A28 1.88951 -0.00000 0.00000 -0.00002 -0.00002 1.88949 A29 1.93079 -0.00001 -0.00000 -0.00002 -0.00002 1.93076 A30 1.88436 0.00000 -0.00004 0.00002 -0.00002 1.88434 A31 1.91040 0.00000 0.00002 0.00000 0.00002 1.91042 A32 1.99308 -0.00001 -0.00002 -0.00001 -0.00004 1.99305 A33 1.90408 0.00000 -0.00009 0.00001 -0.00007 1.90401 A34 1.93268 0.00001 0.00002 0.00004 0.00006 1.93274 A35 1.87616 0.00000 -0.00001 -0.00003 -0.00003 1.87613 A36 1.90334 0.00000 0.00006 -0.00002 0.00004 1.90337 A37 1.84809 -0.00000 0.00004 0.00001 0.00005 1.84813 A38 2.03959 0.00000 0.00001 0.00000 0.00001 2.03960 A39 2.12797 -0.00000 0.00001 -0.00000 0.00000 2.12797 A40 2.11562 0.00000 -0.00002 -0.00000 -0.00002 2.11560 A41 1.92313 0.00000 0.00001 0.00001 0.00002 1.92315 A42 1.93482 0.00000 0.00005 0.00003 0.00008 1.93490 A43 1.90679 -0.00000 -0.00006 -0.00002 -0.00009 1.90670 A44 1.92534 -0.00000 0.00003 0.00001 0.00004 1.92538 A45 1.90675 -0.00000 -0.00003 -0.00002 -0.00006 1.90669 A46 1.86591 -0.00000 -0.00000 0.00000 -0.00000 1.86591 A47 1.84703 -0.00000 0.00002 -0.00001 0.00002 1.84705 A48 1.88106 0.00000 -0.00001 0.00000 -0.00000 1.88106 D1 3.13342 -0.00000 -0.00009 -0.00004 -0.00014 3.13328 D2 -1.07502 -0.00000 -0.00009 -0.00004 -0.00014 -1.07516 D3 1.05788 -0.00000 -0.00010 -0.00005 -0.00014 1.05774 D4 -3.11730 0.00000 0.00017 0.00008 0.00026 -3.11704 D5 0.01601 0.00000 0.00018 0.00009 0.00027 0.01628 D6 3.13512 -0.00000 0.00003 -0.00002 0.00001 3.13513 D7 0.00210 -0.00000 0.00002 -0.00001 0.00000 0.00211 D8 0.00122 -0.00000 0.00003 -0.00003 0.00000 0.00122 D9 -3.13180 -0.00000 0.00002 -0.00002 -0.00001 -3.13180 D10 -3.13954 0.00000 -0.00002 0.00002 -0.00001 -3.13955 D11 -0.00346 0.00000 -0.00002 0.00001 -0.00001 -0.00347 D12 -0.00665 0.00000 -0.00002 0.00003 0.00000 -0.00664 D13 3.12944 0.00000 -0.00001 0.00002 0.00001 3.12944 D14 0.00728 -0.00000 -0.00001 0.00000 -0.00000 0.00727 D15 -3.12032 0.00000 0.00005 0.00001 0.00006 -3.12026 D16 3.14034 -0.00000 0.00000 0.00000 0.00000 3.14035 D17 0.01275 0.00000 0.00005 0.00001 0.00006 0.01282 D18 0.01466 0.00000 0.00006 0.00001 0.00007 0.01473 D19 -3.11836 0.00000 0.00005 0.00001 0.00006 -3.11830 D20 -0.01021 0.00000 -0.00001 0.00002 0.00000 -0.01021 D21 3.10692 0.00000 0.00001 0.00008 0.00009 3.10701 D22 3.11693 -0.00000 -0.00007 0.00001 -0.00006 3.11687 D23 -0.04912 0.00000 -0.00005 0.00007 0.00002 -0.04909 D24 0.00472 -0.00000 0.00002 -0.00002 0.00000 0.00472 D25 -3.11622 -0.00000 0.00000 -0.00004 -0.00004 -3.11626 D26 -3.11192 -0.00000 -0.00000 -0.00008 -0.00008 -3.11200 D27 0.05032 -0.00000 -0.00001 -0.00011 -0.00013 0.05019 D28 -1.38444 -0.00001 0.00050 -0.00045 0.00005 -1.38439 D29 2.76232 -0.00000 0.00049 -0.00044 0.00005 2.76237 D30 0.68191 -0.00000 0.00044 -0.00042 0.00002 0.68193 D31 1.73211 -0.00000 0.00052 -0.00038 0.00014 1.73225 D32 -0.40432 0.00000 0.00051 -0.00037 0.00014 -0.40418 D33 -2.48472 0.00000 0.00046 -0.00035 0.00010 -2.48462 D34 0.00366 -0.00000 0.00000 -0.00001 -0.00001 0.00366 D35 -3.13248 -0.00000 -0.00001 -0.00000 -0.00001 -3.13249 D36 3.12454 0.00000 0.00002 0.00002 0.00004 3.12457 D37 -0.01161 0.00000 0.00001 0.00003 0.00003 -0.01157 D38 3.09584 0.00000 -0.00015 0.00003 -0.00011 3.09573 D39 -1.08793 -0.00000 -0.00023 0.00000 -0.00023 -1.08816 D40 0.93937 0.00000 -0.00023 0.00004 -0.00018 0.93918 D41 -1.06366 0.00000 -0.00010 0.00003 -0.00007 -1.06374 D42 1.03575 -0.00000 -0.00019 -0.00000 -0.00019 1.03556 D43 3.06305 0.00000 -0.00018 0.00004 -0.00014 3.06291 D44 1.02638 -0.00000 -0.00011 0.00003 -0.00008 1.02630 D45 3.12579 -0.00000 -0.00019 -0.00000 -0.00019 3.12560 D46 -1.13010 0.00000 -0.00019 0.00004 -0.00015 -1.13024 D47 -3.12303 0.00000 -0.00019 -0.00001 -0.00020 -3.12322 D48 1.01873 -0.00000 -0.00018 -0.00004 -0.00021 1.01852 D49 -1.05559 0.00000 -0.00014 -0.00004 -0.00019 -1.05577 D50 -2.89340 -0.00000 0.00046 0.00005 0.00052 -2.89288 D51 0.25094 -0.00000 0.00049 0.00003 0.00052 0.25146 D52 1.27484 0.00000 0.00059 0.00006 0.00065 1.27550 D53 -1.86400 0.00000 0.00061 0.00004 0.00066 -1.86335 D54 -0.72119 0.00000 0.00052 0.00008 0.00060 -0.72059 D55 2.42315 0.00000 0.00054 0.00006 0.00060 2.42375 D56 -2.95198 0.00000 0.00053 0.00025 0.00078 -2.95120 D57 -0.81560 0.00000 0.00061 0.00029 0.00090 -0.81470 D58 1.23628 0.00000 0.00060 0.00029 0.00089 1.23718 D59 0.18688 -0.00000 0.00051 0.00027 0.00078 0.18766 D60 2.32326 0.00000 0.00059 0.00031 0.00090 2.32416 D61 -1.90804 0.00000 0.00058 0.00031 0.00089 -1.90715 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002706 0.001800 NO RMS Displacement 0.000475 0.001200 YES Predicted change in Energy=-1.566099D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.073938 0.499551 0.055607 2 8 0 0.025148 -0.001532 1.384677 3 6 0 1.197195 -0.057587 2.099395 4 6 0 1.058990 -0.594060 3.389269 5 6 0 2.167171 -0.712230 4.208518 6 6 0 3.427346 -0.294881 3.770861 7 6 0 3.558202 0.231648 2.492570 8 6 0 2.446183 0.348890 1.655799 9 1 0 2.570765 0.753769 0.660594 10 1 0 4.533435 0.534774 2.138197 11 6 0 4.612428 -0.395913 4.707949 12 6 0 4.622698 0.767183 5.715897 13 6 0 5.749146 0.700290 6.731739 14 6 0 5.635326 1.603219 7.937670 15 1 0 6.573729 1.613796 8.488874 16 1 0 5.358874 2.617727 7.639580 17 1 0 4.837677 1.234669 8.590335 18 8 0 6.702667 -0.040540 6.586811 19 1 0 4.726065 1.713808 5.170571 20 1 0 3.666879 0.829362 6.245739 21 8 0 5.813268 -0.411059 3.949102 22 1 0 6.532020 -0.493376 4.593465 23 1 0 4.525064 -1.333632 5.273520 24 1 0 2.030219 -1.149317 5.191695 25 8 0 -0.161732 -1.009207 3.836175 26 1 0 -0.800821 -0.867635 3.123877 27 1 0 -0.944599 0.449068 -0.323112 28 1 0 0.417994 1.537608 0.038858 29 1 0 0.727661 -0.112892 -0.571791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421229 0.000000 3 C 2.397744 1.373920 0.000000 4 C 3.644120 2.332018 1.403809 0.000000 5 C 4.805903 3.614890 2.412014 1.383184 0.000000 6 C 5.067502 4.165918 2.797084 2.417484 1.397771 7 C 4.260359 3.710023 2.410933 2.780634 2.402155 8 C 2.865459 2.461241 1.386351 2.412131 2.778524 9 H 2.581624 2.752261 2.148288 3.398201 3.860026 10 H 4.921944 4.602181 3.388642 3.861505 3.382374 11 C 6.560794 5.678274 4.310781 3.795405 2.515704 12 C 7.266479 6.363007 5.049099 4.468355 3.238899 13 C 8.764645 7.864335 6.538596 5.902966 4.603520 14 C 9.709482 8.774454 7.519358 6.816073 5.594281 15 H 10.705550 9.796061 8.516224 7.828981 6.568836 16 H 9.483346 8.627454 7.427687 6.846147 5.748719 17 H 9.801795 8.752722 7.553499 6.683848 5.488383 18 O 9.321392 8.464808 7.102634 6.510127 5.165091 19 H 7.019940 6.274871 5.002288 4.684734 3.655017 20 H 7.164895 6.130457 4.906953 4.121485 2.962414 21 O 6.994885 6.343998 4.985427 4.790622 3.667700 22 H 7.955179 7.271700 5.905138 5.604845 4.387253 23 H 7.099274 6.094820 4.772638 4.013856 2.660833 24 H 5.738048 4.453212 3.383507 2.121399 1.084637 25 O 4.077325 2.657098 2.401805 1.364636 2.377103 26 H 3.471121 2.111202 2.387009 1.898466 3.163791 27 H 1.087840 2.014943 3.272999 4.345602 5.618487 28 H 1.093717 2.081948 2.719856 4.022454 5.050491 29 H 1.093649 2.081752 2.712702 4.003910 5.028195 6 7 8 9 10 6 C 0.000000 7 C 1.388662 0.000000 8 C 2.418804 1.396610 0.000000 9 H 3.392220 2.145642 1.081610 0.000000 10 H 2.139475 1.080993 2.150322 2.466443 0.000000 11 C 1.514186 2.532415 3.816146 4.676669 2.734235 12 C 2.517938 3.436537 4.625645 5.455886 3.586352 13 C 3.892032 4.794831 6.066153 6.853011 4.754575 14 C 5.083331 5.987050 7.155829 7.941595 5.999136 15 H 5.983512 6.852692 8.082546 8.834326 6.757084 16 H 5.213547 5.952101 7.031147 7.743005 5.940140 17 H 5.249370 6.310772 7.388616 8.261413 6.497115 18 O 4.326891 5.169579 6.525657 7.267983 4.982642 19 H 2.771406 3.276032 4.406188 5.089880 3.259221 20 H 2.728794 3.802019 4.773731 5.692189 4.208278 21 O 2.395389 2.760412 4.144155 4.762870 2.410798 22 H 3.217931 3.712548 5.102290 5.719649 3.328630 23 H 2.131191 3.334457 4.498948 5.427302 3.649831 24 H 2.168131 3.395154 3.862669 4.944168 4.292564 25 O 3.660055 4.145226 3.660557 4.545210 5.226050 26 H 4.315557 4.539610 3.765398 4.479320 5.602911 27 H 6.035559 5.315125 3.927279 3.663100 6.006184 28 H 5.132452 4.193703 2.853261 2.373897 4.727553 29 H 5.116644 4.185807 2.851090 2.380527 4.716717 11 12 13 14 15 11 C 0.000000 12 C 1.539110 0.000000 13 C 2.567005 1.518319 0.000000 14 C 3.933695 2.580823 1.510797 0.000000 15 H 4.709674 3.494664 2.145217 1.088365 0.000000 16 H 4.270091 2.768940 2.157094 1.092937 1.790266 17 H 4.216926 2.920129 2.137923 1.094552 1.779862 18 O 2.832934 2.395240 1.216156 2.380332 2.524143 19 H 2.162836 1.097345 2.123949 2.914760 3.799342 20 H 2.181779 1.094618 2.142123 2.708555 3.754567 21 O 1.420596 2.434599 2.997045 4.471874 5.028704 22 H 1.925472 2.548406 2.570981 4.047651 4.429009 23 H 1.098554 2.149105 2.785968 4.117703 4.819011 24 H 2.733026 3.266299 4.429808 5.302229 6.256970 25 O 4.891699 5.438721 6.800378 7.566565 8.596173 26 H 5.659953 6.229427 7.640492 8.408431 9.451174 27 H 7.543614 8.219831 9.728322 10.623935 11.641862 28 H 6.567510 7.106467 8.597496 9.466578 10.454743 29 H 6.561033 7.448548 8.900456 9.972018 10.920330 16 17 18 19 20 16 H 0.000000 17 H 1.757393 0.000000 18 O 3.159191 3.019678 0.000000 19 H 2.704353 3.454970 2.998404 0.000000 20 H 2.829115 2.651825 3.176329 1.749317 0.000000 21 O 4.795795 5.020084 2.808171 2.681241 3.379374 22 H 4.509330 4.672463 2.051245 2.909671 3.562117 23 H 4.680462 4.206562 2.852854 3.055797 2.521950 24 H 5.591307 5.011584 5.000751 3.932623 2.775758 25 O 7.622180 7.254730 7.458169 5.752042 4.883092 26 H 8.395306 8.129853 8.305319 6.434227 5.708429 27 H 10.384667 10.653705 10.318305 7.996033 8.034933 28 H 9.129619 9.630843 9.212131 6.702612 7.041466 29 H 9.814837 10.131767 9.324779 7.231790 7.483686 21 22 23 24 25 21 O 0.000000 22 H 0.968806 0.000000 23 H 2.065113 2.279557 0.000000 24 H 4.049756 4.588502 2.502982 0.000000 25 O 6.005926 6.756174 4.912969 2.581029 0.000000 26 H 6.680990 7.488012 5.762219 3.517101 0.967391 27 H 8.041168 8.997820 8.026053 6.466643 4.476507 28 H 6.942355 7.889909 7.246636 6.030801 4.608900 29 H 6.811077 7.779153 7.076590 5.999050 4.585254 26 27 28 29 26 H 0.000000 27 H 3.692711 0.000000 28 H 4.097322 1.781179 0.000000 29 H 4.069872 1.781598 1.786879 0.000000 Stoichiometry C11H14O4 Framework group C1[X(C11H14O4)] Deg. of freedom 81 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 4.817405 -0.813545 0.777665 2 8 0 3.993855 0.240089 0.296507 3 6 0 2.659113 -0.019263 0.099382 4 6 0 1.930428 1.068996 -0.405978 5 6 0 0.576637 0.934977 -0.655952 6 6 0 -0.080826 -0.272301 -0.402995 7 6 0 0.646213 -1.346212 0.093505 8 6 0 2.014783 -1.222385 0.342909 9 1 0 2.564705 -2.073299 0.721605 10 1 0 0.149784 -2.290218 0.269451 11 6 0 -1.572186 -0.373152 -0.644726 12 6 0 -2.365370 0.254472 0.515362 13 6 0 -3.870453 0.247803 0.315429 14 6 0 -4.685045 1.127806 1.234419 15 1 0 -5.744244 0.899698 1.131454 16 1 0 -4.369313 1.003336 2.273328 17 1 0 -4.514946 2.177115 0.973534 18 8 0 -4.402544 -0.433414 -0.540057 19 1 0 -2.152634 -0.300994 1.437516 20 1 0 -2.034025 1.281140 0.700704 21 8 0 -1.930658 -1.737090 -0.815795 22 1 0 -2.884970 -1.740560 -0.982716 23 1 0 -1.811110 0.185593 -1.559898 24 1 0 0.046699 1.788304 -1.065141 25 8 0 2.552664 2.256304 -0.661622 26 1 0 3.489904 2.150927 -0.446397 27 1 0 5.821329 -0.401291 0.852356 28 1 0 4.487780 -1.151364 1.764297 29 1 0 4.820330 -1.658667 0.083526 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4610685 0.2509147 0.2314877 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 519 symmetry adapted cartesian basis functions of A symmetry. There are 489 symmetry adapted basis functions of A symmetry. 489 basis functions, 742 primitive gaussians, 519 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 976.5093757076 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 489 RedAO= T EigKep= 1.50D-06 NBF= 489 NBsUse= 488 1.00D-06 EigRej= 8.72D-07 NBFU= 488 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262020/Gau-377875.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000074 -0.000003 -0.000007 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) = -728.716913171 A.U. after 7 cycles NFock= 7 Conv=0.86D-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 0.000001508 -0.000000737 -0.000002759 2 8 -0.000002060 0.000000756 0.000002574 3 6 0.000007117 0.000001881 -0.000007804 4 6 -0.000000964 -0.000002701 0.000005515 5 6 0.000004915 -0.000001549 -0.000000442 6 6 0.000002131 -0.000002089 0.000002211 7 6 0.000000140 -0.000004481 0.000004583 8 6 -0.000010922 -0.000001423 -0.000001136 9 1 0.000003150 0.000000170 -0.000000109 10 1 0.000001801 0.000002592 -0.000000920 11 6 -0.000003586 0.000011378 0.000009118 12 6 0.000000647 -0.000009816 -0.000014831 13 6 0.000007014 -0.000000618 -0.000002422 14 6 -0.000000485 0.000008249 -0.000001483 15 1 -0.000000415 0.000000293 0.000000925 16 1 -0.000001668 -0.000001171 0.000001275 17 1 0.000001136 -0.000002404 0.000002005 18 8 -0.000006092 -0.000001589 0.000001611 19 1 0.000000565 0.000001376 0.000003008 20 1 0.000001346 0.000001599 0.000002566 21 8 -0.000001238 0.000001043 -0.000000754 22 1 -0.000002420 -0.000001483 0.000001893 23 1 -0.000000154 -0.000002225 -0.000001064 24 1 -0.000004570 0.000001946 -0.000001507 25 8 0.000001297 0.000001485 -0.000001105 26 1 0.000000118 0.000000466 -0.000000209 27 1 0.000000576 -0.000000131 -0.000000414 28 1 0.000000199 -0.000000367 -0.000000605 29 1 0.000000914 -0.000000452 0.000000279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014831 RMS 0.000003724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010261 RMS 0.000002355 Search for a local minimum. Step number 17 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 9 10 11 12 13 14 15 16 17 DE= -1.48D-08 DEPred=-1.57D-08 R= 9.44D-01 Trust test= 9.44D-01 RLast= 2.70D-03 DXMaxT set to 1.06D+00 ITU= 0 0 0 0 0 1 1 1 1 1 0 1 1 1 -1 0 0 Eigenvalues --- 0.00117 0.00151 0.00403 0.00488 0.01394 Eigenvalues --- 0.01505 0.01607 0.01962 0.02124 0.02130 Eigenvalues --- 0.02160 0.02175 0.02179 0.02182 0.02220 Eigenvalues --- 0.02231 0.02264 0.02980 0.03970 0.05349 Eigenvalues --- 0.05627 0.06230 0.07001 0.07429 0.08279 Eigenvalues --- 0.09658 0.10107 0.10654 0.13146 0.14326 Eigenvalues --- 0.15793 0.15936 0.16000 0.16002 0.16004 Eigenvalues --- 0.16007 0.16023 0.16048 0.16314 0.17831 Eigenvalues --- 0.19496 0.21249 0.21979 0.22825 0.23843 Eigenvalues --- 0.24214 0.24311 0.24849 0.24994 0.25197 Eigenvalues --- 0.25870 0.28687 0.30450 0.31476 0.33572 Eigenvalues --- 0.34056 0.34216 0.34291 0.34375 0.34386 Eigenvalues --- 0.34446 0.34699 0.35035 0.35066 0.35753 Eigenvalues --- 0.35830 0.36177 0.38306 0.42350 0.42879 Eigenvalues --- 0.42948 0.43856 0.45011 0.46625 0.47731 Eigenvalues --- 0.48008 0.50335 0.52164 0.53924 0.54382 Eigenvalues --- 0.97454 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-3.18041017D-09. DIIS inversion failure, remove point 10. 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. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.51083 -0.51083 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00022179 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68573 0.00000 -0.00000 0.00000 0.00000 2.68573 R2 2.05572 -0.00000 0.00000 -0.00000 0.00000 2.05572 R3 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06682 R4 2.06670 -0.00000 0.00000 -0.00000 0.00000 2.06670 R5 2.59633 0.00000 0.00001 -0.00000 0.00001 2.59634 R6 2.65281 0.00000 0.00004 -0.00001 0.00004 2.65285 R7 2.61982 -0.00001 -0.00004 0.00000 -0.00004 2.61979 R8 2.61384 0.00000 -0.00003 0.00001 -0.00002 2.61382 R9 2.57879 -0.00000 -0.00001 0.00000 -0.00001 2.57878 R10 2.64141 -0.00000 0.00004 -0.00002 0.00002 2.64143 R11 2.04967 -0.00000 0.00000 -0.00000 0.00000 2.04967 R12 2.62419 -0.00000 -0.00003 0.00001 -0.00002 2.62417 R13 2.86140 -0.00000 -0.00001 -0.00000 -0.00001 2.86138 R14 2.63921 0.00000 0.00004 -0.00001 0.00003 2.63924 R15 2.04278 0.00000 -0.00000 0.00000 0.00000 2.04278 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.90850 -0.00001 0.00003 -0.00004 -0.00001 2.90848 R18 2.68454 -0.00000 -0.00003 0.00001 -0.00002 2.68452 R19 2.07597 0.00000 0.00001 -0.00000 0.00001 2.07598 R20 2.86921 0.00000 -0.00002 0.00001 -0.00001 2.86920 R21 2.07368 -0.00000 0.00000 0.00000 0.00000 2.07368 R22 2.06853 -0.00000 -0.00001 0.00001 -0.00000 2.06853 R23 2.85499 0.00000 0.00000 0.00001 0.00001 2.85500 R24 2.29820 -0.00000 0.00001 -0.00001 0.00000 2.29820 R25 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R26 2.06535 -0.00000 -0.00000 -0.00000 -0.00001 2.06535 R27 2.06840 0.00000 0.00001 0.00000 0.00001 2.06841 R28 1.83078 -0.00000 0.00001 -0.00000 0.00001 1.83078 R29 1.82810 -0.00000 0.00000 -0.00000 0.00000 1.82811 A1 1.85153 0.00000 0.00000 -0.00000 0.00000 1.85153 A2 1.93879 0.00000 0.00000 -0.00000 0.00000 1.93880 A3 1.93859 -0.00000 -0.00000 -0.00000 -0.00000 1.93858 A4 1.91054 -0.00000 -0.00000 -0.00000 -0.00000 1.91054 A5 1.91130 0.00000 0.00000 0.00000 0.00000 1.91130 A6 1.91206 0.00000 -0.00000 0.00000 -0.00000 1.91206 A7 2.06187 -0.00000 -0.00001 -0.00001 -0.00001 2.06185 A8 1.99280 -0.00000 -0.00002 0.00001 -0.00002 1.99278 A9 2.20202 0.00000 0.00001 -0.00000 0.00001 2.20203 A10 2.08834 -0.00000 0.00001 -0.00001 0.00000 2.08834 A11 2.09208 0.00000 -0.00001 0.00001 -0.00000 2.09208 A12 2.10045 -0.00000 -0.00002 0.00000 -0.00002 2.10044 A13 2.09062 -0.00000 0.00003 -0.00001 0.00002 2.09064 A14 2.10755 -0.00000 0.00000 -0.00000 -0.00000 2.10755 A15 2.06026 -0.00000 0.00001 -0.00002 -0.00001 2.06025 A16 2.11528 0.00000 -0.00001 0.00003 0.00001 2.11530 A17 2.07875 -0.00000 0.00000 -0.00001 -0.00000 2.07875 A18 2.08508 0.00001 -0.00002 0.00002 0.00000 2.08508 A19 2.11909 -0.00000 0.00002 -0.00001 0.00000 2.11909 A20 2.10403 0.00000 -0.00000 0.00001 0.00001 2.10404 A21 2.08645 -0.00000 0.00001 -0.00000 0.00001 2.08646 A22 2.09252 -0.00000 -0.00001 -0.00001 -0.00002 2.09250 A23 2.09556 -0.00000 -0.00000 -0.00000 -0.00000 2.09556 A24 2.10358 0.00000 0.00002 0.00001 0.00003 2.10361 A25 2.08403 -0.00000 -0.00001 -0.00001 -0.00002 2.08400 A26 1.93916 0.00001 0.00000 0.00003 0.00003 1.93919 A27 1.90891 -0.00000 0.00002 -0.00002 0.00000 1.90891 A28 1.88949 -0.00000 -0.00001 -0.00001 -0.00002 1.88947 A29 1.93076 -0.00000 -0.00001 -0.00001 -0.00002 1.93074 A30 1.88434 0.00000 -0.00001 0.00002 0.00001 1.88434 A31 1.91042 0.00000 0.00001 -0.00001 -0.00000 1.91042 A32 1.99305 -0.00000 -0.00002 0.00001 -0.00001 1.99304 A33 1.90401 0.00000 -0.00004 0.00003 -0.00000 1.90401 A34 1.93274 0.00000 0.00003 0.00001 0.00004 1.93278 A35 1.87613 -0.00000 -0.00002 -0.00001 -0.00003 1.87610 A36 1.90337 -0.00000 0.00002 -0.00003 -0.00001 1.90337 A37 1.84813 -0.00000 0.00002 -0.00001 0.00001 1.84814 A38 2.03960 0.00000 0.00001 -0.00000 0.00000 2.03961 A39 2.12797 -0.00000 0.00000 0.00000 0.00000 2.12798 A40 2.11560 0.00000 -0.00001 0.00000 -0.00001 2.11560 A41 1.92315 0.00000 0.00001 -0.00000 0.00001 1.92315 A42 1.93490 0.00000 0.00004 0.00001 0.00005 1.93495 A43 1.90670 -0.00000 -0.00004 -0.00001 -0.00005 1.90665 A44 1.92538 0.00000 0.00002 0.00000 0.00003 1.92541 A45 1.90669 -0.00000 -0.00003 -0.00001 -0.00004 1.90665 A46 1.86591 0.00000 -0.00000 0.00001 0.00001 1.86592 A47 1.84705 -0.00000 0.00001 -0.00002 -0.00001 1.84704 A48 1.88106 -0.00000 -0.00000 -0.00000 -0.00000 1.88106 D1 3.13328 -0.00000 -0.00007 -0.00002 -0.00009 3.13319 D2 -1.07516 -0.00000 -0.00007 -0.00002 -0.00009 -1.07525 D3 1.05774 -0.00000 -0.00007 -0.00002 -0.00010 1.05764 D4 -3.11704 0.00000 0.00013 0.00001 0.00014 -3.11690 D5 0.01628 0.00000 0.00014 0.00002 0.00016 0.01644 D6 3.13513 -0.00000 0.00001 -0.00001 -0.00000 3.13513 D7 0.00211 -0.00000 0.00000 -0.00001 -0.00000 0.00210 D8 0.00122 -0.00000 0.00000 -0.00002 -0.00002 0.00120 D9 -3.13180 -0.00000 -0.00000 -0.00002 -0.00002 -3.13182 D10 -3.13955 0.00000 -0.00000 0.00001 0.00000 -3.13955 D11 -0.00347 0.00000 -0.00000 0.00001 0.00000 -0.00347 D12 -0.00664 0.00000 0.00000 0.00002 0.00002 -0.00662 D13 3.12944 0.00000 0.00000 0.00002 0.00002 3.12946 D14 0.00727 0.00000 -0.00000 0.00001 0.00000 0.00727 D15 -3.12026 -0.00000 0.00003 -0.00002 0.00001 -3.12024 D16 3.14035 0.00000 0.00000 0.00000 0.00000 3.14035 D17 0.01282 -0.00000 0.00003 -0.00002 0.00001 0.01283 D18 0.01473 0.00000 0.00003 -0.00001 0.00003 0.01476 D19 -3.11830 0.00000 0.00003 -0.00000 0.00003 -3.11828 D20 -0.01021 0.00000 0.00000 0.00001 0.00001 -0.01020 D21 3.10701 0.00000 0.00005 0.00003 0.00007 3.10708 D22 3.11687 0.00000 -0.00003 0.00003 0.00000 3.11688 D23 -0.04909 0.00000 0.00001 0.00005 0.00006 -0.04903 D24 0.00472 -0.00000 0.00000 -0.00001 -0.00001 0.00471 D25 -3.11626 -0.00000 -0.00002 -0.00002 -0.00004 -3.11631 D26 -3.11200 -0.00000 -0.00004 -0.00003 -0.00008 -3.11208 D27 0.05019 -0.00000 -0.00006 -0.00004 -0.00010 0.05009 D28 -1.38439 -0.00000 0.00003 -0.00018 -0.00016 -1.38454 D29 2.76237 -0.00000 0.00003 -0.00018 -0.00015 2.76222 D30 0.68193 0.00000 0.00001 -0.00015 -0.00014 0.68179 D31 1.73225 -0.00000 0.00007 -0.00017 -0.00009 1.73216 D32 -0.40418 -0.00000 0.00007 -0.00016 -0.00009 -0.40427 D33 -2.48462 0.00000 0.00005 -0.00013 -0.00008 -2.48470 D34 0.00366 -0.00000 -0.00000 0.00000 -0.00000 0.00365 D35 -3.13249 -0.00000 -0.00000 0.00000 -0.00000 -3.13249 D36 3.12457 0.00000 0.00002 0.00001 0.00002 3.12460 D37 -0.01157 0.00000 0.00002 0.00001 0.00002 -0.01155 D38 3.09573 0.00000 -0.00006 0.00007 0.00001 3.09573 D39 -1.08816 0.00000 -0.00012 0.00008 -0.00004 -1.08820 D40 0.93918 0.00000 -0.00009 0.00009 -0.00000 0.93918 D41 -1.06374 0.00000 -0.00004 0.00005 0.00002 -1.06372 D42 1.03556 -0.00000 -0.00010 0.00007 -0.00003 1.03553 D43 3.06291 0.00000 -0.00007 0.00008 0.00001 3.06291 D44 1.02630 -0.00000 -0.00004 0.00005 0.00001 1.02631 D45 3.12560 -0.00000 -0.00010 0.00006 -0.00004 3.12556 D46 -1.13024 0.00000 -0.00008 0.00007 -0.00000 -1.13025 D47 -3.12322 0.00000 -0.00010 0.00008 -0.00002 -3.12325 D48 1.01852 -0.00000 -0.00011 0.00006 -0.00005 1.01847 D49 -1.05577 -0.00000 -0.00009 0.00005 -0.00005 -1.05582 D50 -2.89288 0.00000 0.00026 -0.00011 0.00015 -2.89273 D51 0.25146 -0.00000 0.00027 -0.00015 0.00011 0.25157 D52 1.27550 -0.00000 0.00033 -0.00015 0.00018 1.27568 D53 -1.86335 -0.00000 0.00034 -0.00019 0.00014 -1.86320 D54 -0.72059 0.00000 0.00031 -0.00012 0.00019 -0.72040 D55 2.42375 0.00000 0.00031 -0.00016 0.00015 2.42390 D56 -2.95120 -0.00000 0.00040 0.00011 0.00051 -2.95069 D57 -0.81470 0.00000 0.00046 0.00012 0.00058 -0.81412 D58 1.23718 0.00000 0.00046 0.00013 0.00059 1.23776 D59 0.18766 0.00000 0.00040 0.00015 0.00055 0.18821 D60 2.32416 0.00000 0.00046 0.00016 0.00062 2.32478 D61 -1.90715 0.00000 0.00045 0.00017 0.00063 -1.90652 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001007 0.001800 YES RMS Displacement 0.000222 0.001200 YES Predicted change in Energy=-5.078956D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4212 -DE/DX = 0.0 ! ! R2 R(1,27) 1.0878 -DE/DX = 0.0 ! ! R3 R(1,28) 1.0937 -DE/DX = 0.0 ! ! R4 R(1,29) 1.0936 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3739 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4038 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3864 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3832 -DE/DX = 0.0 ! ! R9 R(4,25) 1.3646 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3978 -DE/DX = 0.0 ! ! R11 R(5,24) 1.0846 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3887 -DE/DX = 0.0 ! ! R13 R(6,11) 1.5142 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3966 -DE/DX = 0.0 ! ! R15 R(7,10) 1.081 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0816 -DE/DX = 0.0 ! ! R17 R(11,12) 1.5391 -DE/DX = 0.0 ! ! R18 R(11,21) 1.4206 -DE/DX = 0.0 ! ! R19 R(11,23) 1.0986 -DE/DX = 0.0 ! ! R20 R(12,13) 1.5183 -DE/DX = 0.0 ! ! R21 R(12,19) 1.0973 -DE/DX = 0.0 ! ! R22 R(12,20) 1.0946 -DE/DX = 0.0 ! ! R23 R(13,14) 1.5108 -DE/DX = 0.0 ! ! R24 R(13,18) 1.2162 -DE/DX = 0.0 ! ! R25 R(14,15) 1.0884 -DE/DX = 0.0 ! ! R26 R(14,16) 1.0929 -DE/DX = 0.0 ! ! R27 R(14,17) 1.0946 -DE/DX = 0.0 ! ! R28 R(21,22) 0.9688 -DE/DX = 0.0 ! ! R29 R(25,26) 0.9674 -DE/DX = 0.0 ! ! A1 A(2,1,27) 106.0848 -DE/DX = 0.0 ! ! A2 A(2,1,28) 111.0847 -DE/DX = 0.0 ! ! A3 A(2,1,29) 111.0729 -DE/DX = 0.0 ! ! A4 A(27,1,28) 109.466 -DE/DX = 0.0 ! ! A5 A(27,1,29) 109.5092 -DE/DX = 0.0 ! ! A6 A(28,1,29) 109.5531 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.1363 -DE/DX = 0.0 ! ! A8 A(2,3,4) 114.1791 -DE/DX = 0.0 ! ! A9 A(2,3,8) 126.1662 -DE/DX = 0.0 ! ! A10 A(4,3,8) 119.6531 -DE/DX = 0.0 ! ! A11 A(3,4,5) 119.8673 -DE/DX = 0.0 ! ! A12 A(3,4,25) 120.3471 -DE/DX = 0.0 ! ! A13 A(5,4,25) 119.7838 -DE/DX = 0.0 ! ! A14 A(4,5,6) 120.7539 -DE/DX = 0.0 ! ! A15 A(4,5,24) 118.0443 -DE/DX = 0.0 ! ! A16 A(6,5,24) 121.1968 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.1037 -DE/DX = 0.0 ! ! A18 A(5,6,11) 119.4662 -DE/DX = 0.0 ! ! A19 A(7,6,11) 121.4149 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.5522 -DE/DX = 0.0 ! ! A21 A(6,7,10) 119.5447 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.8925 -DE/DX = 0.0 ! ! A23 A(3,8,7) 120.0669 -DE/DX = 0.0 ! ! A24 A(3,8,9) 120.5264 -DE/DX = 0.0 ! ! A25 A(7,8,9) 119.4059 -DE/DX = 0.0 ! ! A26 A(6,11,12) 111.1059 -DE/DX = 0.0 ! ! A27 A(6,11,21) 109.3724 -DE/DX = 0.0 ! ! A28 A(6,11,23) 108.26 -DE/DX = 0.0 ! ! A29 A(12,11,21) 110.6245 -DE/DX = 0.0 ! ! A30 A(12,11,23) 107.9645 -DE/DX = 0.0 ! ! A31 A(21,11,23) 109.4591 -DE/DX = 0.0 ! ! A32 A(11,12,13) 114.1933 -DE/DX = 0.0 ! ! A33 A(11,12,19) 109.0917 -DE/DX = 0.0 ! ! A34 A(11,12,20) 110.738 -DE/DX = 0.0 ! ! A35 A(13,12,19) 107.4942 -DE/DX = 0.0 ! ! A36 A(13,12,20) 109.0553 -DE/DX = 0.0 ! ! A37 A(19,12,20) 105.8903 -DE/DX = 0.0 ! ! A38 A(12,13,14) 116.8607 -DE/DX = 0.0 ! ! A39 A(12,13,18) 121.924 -DE/DX = 0.0 ! ! A40 A(14,13,18) 121.2151 -DE/DX = 0.0 ! ! A41 A(13,14,15) 110.1882 -DE/DX = 0.0 ! ! A42 A(13,14,16) 110.8618 -DE/DX = 0.0 ! ! A43 A(13,14,17) 109.246 -DE/DX = 0.0 ! ! A44 A(15,14,16) 110.3163 -DE/DX = 0.0 ! ! A45 A(15,14,17) 109.2455 -DE/DX = 0.0 ! ! A46 A(16,14,17) 106.9089 -DE/DX = 0.0 ! ! A47 A(11,21,22) 105.828 -DE/DX = 0.0 ! ! A48 A(4,25,26) 107.7767 -DE/DX = 0.0 ! ! D1 D(27,1,2,3) 179.5236 -DE/DX = 0.0 ! ! D2 D(28,1,2,3) -61.6023 -DE/DX = 0.0 ! ! D3 D(29,1,2,3) 60.604 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -178.5934 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) 0.9327 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 179.6299 -DE/DX = 0.0 ! ! D7 D(2,3,4,25) 0.1207 -DE/DX = 0.0 ! ! D8 D(8,3,4,5) 0.0701 -DE/DX = 0.0 ! ! D9 D(8,3,4,25) -179.4391 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) -179.8831 -DE/DX = 0.0 ! ! D11 D(2,3,8,9) -0.1987 -DE/DX = 0.0 ! ! D12 D(4,3,8,7) -0.3805 -DE/DX = 0.0 ! ! D13 D(4,3,8,9) 179.3038 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) 0.4166 -DE/DX = 0.0 ! ! D15 D(3,4,5,24) -178.7777 -DE/DX = 0.0 ! ! D16 D(25,4,5,6) 179.9286 -DE/DX = 0.0 ! ! D17 D(25,4,5,24) 0.7343 -DE/DX = 0.0 ! ! D18 D(3,4,25,26) 0.844 -DE/DX = 0.0 ! ! D19 D(5,4,25,26) -178.6656 -DE/DX = 0.0 ! ! D20 D(4,5,6,7) -0.585 -DE/DX = 0.0 ! ! D21 D(4,5,6,11) 178.0185 -DE/DX = 0.0 ! ! D22 D(24,5,6,7) 178.5837 -DE/DX = 0.0 ! ! D23 D(24,5,6,11) -2.8128 -DE/DX = 0.0 ! ! D24 D(5,6,7,8) 0.2706 -DE/DX = 0.0 ! ! D25 D(5,6,7,10) -178.5488 -DE/DX = 0.0 ! ! D26 D(11,6,7,8) -178.3047 -DE/DX = 0.0 ! ! D27 D(11,6,7,10) 2.8759 -DE/DX = 0.0 ! ! D28 D(5,6,11,12) -79.3195 -DE/DX = 0.0 ! ! D29 D(5,6,11,21) 158.2722 -DE/DX = 0.0 ! ! D30 D(5,6,11,23) 39.0718 -DE/DX = 0.0 ! ! D31 D(7,6,11,12) 99.2507 -DE/DX = 0.0 ! ! D32 D(7,6,11,21) -23.1576 -DE/DX = 0.0 ! ! D33 D(7,6,11,23) -142.358 -DE/DX = 0.0 ! ! D34 D(6,7,8,3) 0.2095 -DE/DX = 0.0 ! ! D35 D(6,7,8,9) -179.4784 -DE/DX = 0.0 ! ! D36 D(10,7,8,3) 179.0249 -DE/DX = 0.0 ! ! D37 D(10,7,8,9) -0.663 -DE/DX = 0.0 ! ! D38 D(6,11,12,13) 177.372 -DE/DX = 0.0 ! ! D39 D(6,11,12,19) -62.3471 -DE/DX = 0.0 ! ! D40 D(6,11,12,20) 53.8113 -DE/DX = 0.0 ! ! D41 D(21,11,12,13) -60.9476 -DE/DX = 0.0 ! ! D42 D(21,11,12,19) 59.3332 -DE/DX = 0.0 ! ! D43 D(21,11,12,20) 175.4916 -DE/DX = 0.0 ! ! D44 D(23,11,12,13) 58.8026 -DE/DX = 0.0 ! ! D45 D(23,11,12,19) 179.0834 -DE/DX = 0.0 ! ! D46 D(23,11,12,20) -64.7582 -DE/DX = 0.0 ! ! D47 D(6,11,21,22) -178.9476 -DE/DX = 0.0 ! ! D48 D(12,11,21,22) 58.3566 -DE/DX = 0.0 ! ! D49 D(23,11,21,22) -60.4914 -DE/DX = 0.0 ! ! D50 D(11,12,13,14) -165.7501 -DE/DX = 0.0 ! ! D51 D(11,12,13,18) 14.4076 -DE/DX = 0.0 ! ! D52 D(19,12,13,14) 73.0805 -DE/DX = 0.0 ! ! D53 D(19,12,13,18) -106.7618 -DE/DX = 0.0 ! ! D54 D(20,12,13,14) -41.2868 -DE/DX = 0.0 ! ! D55 D(20,12,13,18) 138.8709 -DE/DX = 0.0 ! ! D56 D(12,13,14,15) -169.0913 -DE/DX = 0.0 ! ! D57 D(12,13,14,16) -46.6789 -DE/DX = 0.0 ! ! D58 D(12,13,14,17) 70.885 -DE/DX = 0.0 ! ! D59 D(18,13,14,15) 10.7522 -DE/DX = 0.0 ! ! D60 D(18,13,14,16) 133.1647 -DE/DX = 0.0 ! ! D61 D(18,13,14,17) -109.2715 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.073938 0.499551 0.055607 2 8 0 0.025148 -0.001532 1.384677 3 6 0 1.197195 -0.057587 2.099395 4 6 0 1.058990 -0.594060 3.389269 5 6 0 2.167171 -0.712230 4.208518 6 6 0 3.427346 -0.294881 3.770861 7 6 0 3.558202 0.231648 2.492570 8 6 0 2.446183 0.348890 1.655799 9 1 0 2.570765 0.753769 0.660594 10 1 0 4.533435 0.534774 2.138197 11 6 0 4.612428 -0.395913 4.707949 12 6 0 4.622698 0.767183 5.715897 13 6 0 5.749146 0.700290 6.731739 14 6 0 5.635326 1.603219 7.937670 15 1 0 6.573729 1.613796 8.488874 16 1 0 5.358874 2.617727 7.639580 17 1 0 4.837677 1.234669 8.590335 18 8 0 6.702667 -0.040540 6.586811 19 1 0 4.726065 1.713808 5.170571 20 1 0 3.666879 0.829362 6.245739 21 8 0 5.813268 -0.411059 3.949102 22 1 0 6.532020 -0.493376 4.593465 23 1 0 4.525064 -1.333632 5.273520 24 1 0 2.030219 -1.149317 5.191695 25 8 0 -0.161732 -1.009207 3.836175 26 1 0 -0.800821 -0.867635 3.123877 27 1 0 -0.944599 0.449068 -0.323112 28 1 0 0.417994 1.537608 0.038858 29 1 0 0.727661 -0.112892 -0.571791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421229 0.000000 3 C 2.397744 1.373920 0.000000 4 C 3.644120 2.332018 1.403809 0.000000 5 C 4.805903 3.614890 2.412014 1.383184 0.000000 6 C 5.067502 4.165918 2.797084 2.417484 1.397771 7 C 4.260359 3.710023 2.410933 2.780634 2.402155 8 C 2.865459 2.461241 1.386351 2.412131 2.778524 9 H 2.581624 2.752261 2.148288 3.398201 3.860026 10 H 4.921944 4.602181 3.388642 3.861505 3.382374 11 C 6.560794 5.678274 4.310781 3.795405 2.515704 12 C 7.266479 6.363007 5.049099 4.468355 3.238899 13 C 8.764645 7.864335 6.538596 5.902966 4.603520 14 C 9.709482 8.774454 7.519358 6.816073 5.594281 15 H 10.705550 9.796061 8.516224 7.828981 6.568836 16 H 9.483346 8.627454 7.427687 6.846147 5.748719 17 H 9.801795 8.752722 7.553499 6.683848 5.488383 18 O 9.321392 8.464808 7.102634 6.510127 5.165091 19 H 7.019940 6.274871 5.002288 4.684734 3.655017 20 H 7.164895 6.130457 4.906953 4.121485 2.962414 21 O 6.994885 6.343998 4.985427 4.790622 3.667700 22 H 7.955179 7.271700 5.905138 5.604845 4.387253 23 H 7.099274 6.094820 4.772638 4.013856 2.660833 24 H 5.738048 4.453212 3.383507 2.121399 1.084637 25 O 4.077325 2.657098 2.401805 1.364636 2.377103 26 H 3.471121 2.111202 2.387009 1.898466 3.163791 27 H 1.087840 2.014943 3.272999 4.345602 5.618487 28 H 1.093717 2.081948 2.719856 4.022454 5.050491 29 H 1.093649 2.081752 2.712702 4.003910 5.028195 6 7 8 9 10 6 C 0.000000 7 C 1.388662 0.000000 8 C 2.418804 1.396610 0.000000 9 H 3.392220 2.145642 1.081610 0.000000 10 H 2.139475 1.080993 2.150322 2.466443 0.000000 11 C 1.514186 2.532415 3.816146 4.676669 2.734235 12 C 2.517938 3.436537 4.625645 5.455886 3.586352 13 C 3.892032 4.794831 6.066153 6.853011 4.754575 14 C 5.083331 5.987050 7.155829 7.941595 5.999136 15 H 5.983512 6.852692 8.082546 8.834326 6.757084 16 H 5.213547 5.952101 7.031147 7.743005 5.940140 17 H 5.249370 6.310772 7.388616 8.261413 6.497115 18 O 4.326891 5.169579 6.525657 7.267983 4.982642 19 H 2.771406 3.276032 4.406188 5.089880 3.259221 20 H 2.728794 3.802019 4.773731 5.692189 4.208278 21 O 2.395389 2.760412 4.144155 4.762870 2.410798 22 H 3.217931 3.712548 5.102290 5.719649 3.328630 23 H 2.131191 3.334457 4.498948 5.427302 3.649831 24 H 2.168131 3.395154 3.862669 4.944168 4.292564 25 O 3.660055 4.145226 3.660557 4.545210 5.226050 26 H 4.315557 4.539610 3.765398 4.479320 5.602911 27 H 6.035559 5.315125 3.927279 3.663100 6.006184 28 H 5.132452 4.193703 2.853261 2.373897 4.727553 29 H 5.116644 4.185807 2.851090 2.380527 4.716717 11 12 13 14 15 11 C 0.000000 12 C 1.539110 0.000000 13 C 2.567005 1.518319 0.000000 14 C 3.933695 2.580823 1.510797 0.000000 15 H 4.709674 3.494664 2.145217 1.088365 0.000000 16 H 4.270091 2.768940 2.157094 1.092937 1.790266 17 H 4.216926 2.920129 2.137923 1.094552 1.779862 18 O 2.832934 2.395240 1.216156 2.380332 2.524143 19 H 2.162836 1.097345 2.123949 2.914760 3.799342 20 H 2.181779 1.094618 2.142123 2.708555 3.754567 21 O 1.420596 2.434599 2.997045 4.471874 5.028704 22 H 1.925472 2.548406 2.570981 4.047651 4.429009 23 H 1.098554 2.149105 2.785968 4.117703 4.819011 24 H 2.733026 3.266299 4.429808 5.302229 6.256970 25 O 4.891699 5.438721 6.800378 7.566565 8.596173 26 H 5.659953 6.229427 7.640492 8.408431 9.451174 27 H 7.543614 8.219831 9.728322 10.623935 11.641862 28 H 6.567510 7.106467 8.597496 9.466578 10.454743 29 H 6.561033 7.448548 8.900456 9.972018 10.920330 16 17 18 19 20 16 H 0.000000 17 H 1.757393 0.000000 18 O 3.159191 3.019678 0.000000 19 H 2.704353 3.454970 2.998404 0.000000 20 H 2.829115 2.651825 3.176329 1.749317 0.000000 21 O 4.795795 5.020084 2.808171 2.681241 3.379374 22 H 4.509330 4.672463 2.051245 2.909671 3.562117 23 H 4.680462 4.206562 2.852854 3.055797 2.521950 24 H 5.591307 5.011584 5.000751 3.932623 2.775758 25 O 7.622180 7.254730 7.458169 5.752042 4.883092 26 H 8.395306 8.129853 8.305319 6.434227 5.708429 27 H 10.384667 10.653705 10.318305 7.996033 8.034933 28 H 9.129619 9.630843 9.212131 6.702612 7.041466 29 H 9.814837 10.131767 9.324779 7.231790 7.483686 21 22 23 24 25 21 O 0.000000 22 H 0.968806 0.000000 23 H 2.065113 2.279557 0.000000 24 H 4.049756 4.588502 2.502982 0.000000 25 O 6.005926 6.756174 4.912969 2.581029 0.000000 26 H 6.680990 7.488012 5.762219 3.517101 0.967391 27 H 8.041168 8.997820 8.026053 6.466643 4.476507 28 H 6.942355 7.889909 7.246636 6.030801 4.608900 29 H 6.811077 7.779153 7.076590 5.999050 4.585254 26 27 28 29 26 H 0.000000 27 H 3.692711 0.000000 28 H 4.097322 1.781179 0.000000 29 H 4.069872 1.781598 1.786879 0.000000 Stoichiometry C11H14O4 Framework group C1[X(C11H14O4)] Deg. of freedom 81 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 4.817405 -0.813545 0.777665 2 8 0 3.993855 0.240089 0.296507 3 6 0 2.659113 -0.019263 0.099382 4 6 0 1.930428 1.068996 -0.405978 5 6 0 0.576637 0.934977 -0.655952 6 6 0 -0.080826 -0.272301 -0.402995 7 6 0 0.646213 -1.346212 0.093505 8 6 0 2.014783 -1.222385 0.342909 9 1 0 2.564705 -2.073299 0.721605 10 1 0 0.149784 -2.290218 0.269451 11 6 0 -1.572186 -0.373152 -0.644726 12 6 0 -2.365370 0.254472 0.515362 13 6 0 -3.870453 0.247803 0.315429 14 6 0 -4.685045 1.127806 1.234419 15 1 0 -5.744244 0.899698 1.131454 16 1 0 -4.369313 1.003336 2.273328 17 1 0 -4.514946 2.177115 0.973534 18 8 0 -4.402544 -0.433414 -0.540057 19 1 0 -2.152634 -0.300994 1.437516 20 1 0 -2.034025 1.281140 0.700704 21 8 0 -1.930658 -1.737090 -0.815795 22 1 0 -2.884970 -1.740560 -0.982716 23 1 0 -1.811110 0.185593 -1.559898 24 1 0 0.046699 1.788304 -1.065141 25 8 0 2.552664 2.256304 -0.661622 26 1 0 3.489904 2.150927 -0.446397 27 1 0 5.821329 -0.401291 0.852356 28 1 0 4.487780 -1.151364 1.764297 29 1 0 4.820330 -1.658667 0.083526 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4610685 0.2509147 0.2314877 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.17068 -19.15333 -19.13256 -19.11426 -10.27940 Alpha occ. eigenvalues -- -10.23614 -10.23461 -10.23344 -10.23205 -10.18859 Alpha occ. eigenvalues -- -10.18672 -10.17725 -10.17641 -10.17080 -10.16518 Alpha occ. eigenvalues -- -1.08843 -1.06728 -1.05702 -1.02063 -0.86010 Alpha occ. eigenvalues -- -0.80137 -0.77272 -0.75064 -0.74268 -0.71157 Alpha occ. eigenvalues -- -0.64895 -0.61816 -0.60294 -0.55436 -0.54930 Alpha occ. eigenvalues -- -0.53195 -0.51477 -0.49792 -0.48537 -0.48048 Alpha occ. eigenvalues -- -0.47570 -0.45895 -0.45418 -0.45115 -0.43174 Alpha occ. eigenvalues -- -0.42723 -0.41963 -0.41093 -0.40436 -0.39667 Alpha occ. eigenvalues -- -0.38285 -0.37068 -0.36323 -0.35417 -0.35069 Alpha occ. eigenvalues -- -0.33618 -0.32636 -0.27850 -0.27150 -0.24411 Alpha occ. eigenvalues -- -0.21633 Alpha virt. eigenvalues -- -0.04050 -0.01149 -0.00552 -0.00112 0.00395 Alpha virt. eigenvalues -- 0.00495 0.02038 0.02554 0.03320 0.03719 Alpha virt. eigenvalues -- 0.04235 0.04789 0.05197 0.05262 0.05796 Alpha virt. eigenvalues -- 0.06341 0.06845 0.07330 0.08085 0.08796 Alpha virt. eigenvalues -- 0.09471 0.10001 0.10116 0.10995 0.11411 Alpha virt. eigenvalues -- 0.12142 0.12446 0.12946 0.13772 0.13833 Alpha virt. eigenvalues -- 0.14171 0.14411 0.14888 0.15543 0.16181 Alpha virt. eigenvalues -- 0.16288 0.16944 0.17341 0.17745 0.17966 Alpha virt. eigenvalues -- 0.18262 0.18934 0.19721 0.19826 0.20208 Alpha virt. eigenvalues -- 0.20273 0.20694 0.21111 0.21219 0.21803 Alpha virt. eigenvalues -- 0.22399 0.22493 0.22917 0.23139 0.23592 Alpha virt. eigenvalues -- 0.24119 0.24332 0.25184 0.25689 0.26067 Alpha virt. eigenvalues -- 0.26502 0.26764 0.27623 0.27831 0.28187 Alpha virt. eigenvalues -- 0.28875 0.29568 0.29638 0.30137 0.30997 Alpha virt. eigenvalues -- 0.31280 0.31986 0.32286 0.32559 0.33350 Alpha virt. eigenvalues -- 0.33538 0.34050 0.34797 0.35688 0.36862 Alpha virt. eigenvalues -- 0.37792 0.38967 0.39639 0.40571 0.40822 Alpha virt. eigenvalues -- 0.41837 0.41948 0.42558 0.42816 0.43240 Alpha virt. eigenvalues -- 0.44739 0.45500 0.46051 0.48461 0.49779 Alpha virt. eigenvalues -- 0.50319 0.50550 0.51026 0.51725 0.52313 Alpha virt. eigenvalues -- 0.52918 0.53707 0.54610 0.55100 0.55658 Alpha virt. eigenvalues -- 0.56569 0.57431 0.57895 0.58039 0.58830 Alpha virt. eigenvalues -- 0.59618 0.60462 0.61080 0.61748 0.62418 Alpha virt. eigenvalues -- 0.62712 0.63903 0.64207 0.64649 0.64943 Alpha virt. eigenvalues -- 0.66755 0.67221 0.67370 0.68002 0.68310 Alpha virt. eigenvalues -- 0.69341 0.69788 0.70693 0.71336 0.72143 Alpha virt. eigenvalues -- 0.72581 0.72907 0.73767 0.74073 0.74937 Alpha virt. eigenvalues -- 0.76229 0.77148 0.77623 0.78410 0.79543 Alpha virt. eigenvalues -- 0.79989 0.81363 0.83133 0.83463 0.84888 Alpha virt. eigenvalues -- 0.85402 0.85829 0.87055 0.87985 0.89465 Alpha virt. eigenvalues -- 0.90489 0.91837 0.92954 0.95468 0.95976 Alpha virt. eigenvalues -- 0.96601 0.97979 0.98976 1.00663 1.00853 Alpha virt. eigenvalues -- 1.01545 1.02928 1.04041 1.04631 1.05705 Alpha virt. eigenvalues -- 1.07346 1.08051 1.08781 1.09108 1.10359 Alpha virt. eigenvalues -- 1.11070 1.11868 1.12641 1.13205 1.14541 Alpha virt. eigenvalues -- 1.15166 1.15567 1.16730 1.18695 1.18923 Alpha virt. eigenvalues -- 1.20154 1.20536 1.21435 1.22087 1.23577 Alpha virt. eigenvalues -- 1.24401 1.24923 1.26379 1.27365 1.29458 Alpha virt. eigenvalues -- 1.30578 1.31650 1.32533 1.33512 1.35348 Alpha virt. eigenvalues -- 1.36278 1.36422 1.37664 1.38297 1.39694 Alpha virt. eigenvalues -- 1.41276 1.42270 1.43076 1.43740 1.44885 Alpha virt. eigenvalues -- 1.45676 1.45933 1.49898 1.51793 1.52764 Alpha virt. eigenvalues -- 1.55314 1.57256 1.58249 1.59141 1.61284 Alpha virt. eigenvalues -- 1.62181 1.63170 1.66503 1.68846 1.69137 Alpha virt. eigenvalues -- 1.70127 1.70468 1.71176 1.72805 1.75599 Alpha virt. eigenvalues -- 1.76696 1.78315 1.80345 1.80596 1.82135 Alpha virt. eigenvalues -- 1.83154 1.84925 1.86992 1.88534 1.89169 Alpha virt. eigenvalues -- 1.89238 1.91332 1.94566 1.96464 1.96960 Alpha virt. eigenvalues -- 2.00158 2.01077 2.03745 2.06147 2.07162 Alpha virt. eigenvalues -- 2.08118 2.11057 2.11536 2.14150 2.15758 Alpha virt. eigenvalues -- 2.17917 2.20059 2.20841 2.23518 2.24210 Alpha virt. eigenvalues -- 2.25393 2.26194 2.29041 2.29690 2.30731 Alpha virt. eigenvalues -- 2.31713 2.33464 2.34742 2.36259 2.36526 Alpha virt. eigenvalues -- 2.37494 2.38489 2.41642 2.43471 2.43958 Alpha virt. eigenvalues -- 2.47471 2.49879 2.52330 2.54400 2.57394 Alpha virt. eigenvalues -- 2.58701 2.62651 2.62978 2.63513 2.64819 Alpha virt. eigenvalues -- 2.66558 2.67442 2.68913 2.70572 2.71770 Alpha virt. eigenvalues -- 2.75289 2.77843 2.78214 2.79563 2.80848 Alpha virt. eigenvalues -- 2.81779 2.83233 2.85834 2.88580 2.91390 Alpha virt. eigenvalues -- 2.92461 2.93267 2.94519 2.97138 2.97478 Alpha virt. eigenvalues -- 2.99757 3.03074 3.05420 3.06680 3.09621 Alpha virt. eigenvalues -- 3.11154 3.12249 3.13160 3.14003 3.18203 Alpha virt. eigenvalues -- 3.18787 3.21068 3.21705 3.24667 3.25979 Alpha virt. eigenvalues -- 3.27851 3.29496 3.30226 3.31620 3.33043 Alpha virt. eigenvalues -- 3.33693 3.35889 3.36789 3.38267 3.39375 Alpha virt. eigenvalues -- 3.39909 3.42726 3.43467 3.45174 3.46412 Alpha virt. eigenvalues -- 3.47854 3.48206 3.50109 3.50538 3.51796 Alpha virt. eigenvalues -- 3.54468 3.55170 3.56994 3.58193 3.59473 Alpha virt. eigenvalues -- 3.60510 3.60940 3.62133 3.63020 3.63492 Alpha virt. eigenvalues -- 3.65481 3.67322 3.68412 3.70696 3.71544 Alpha virt. eigenvalues -- 3.73465 3.75879 3.76725 3.78407 3.79676 Alpha virt. eigenvalues -- 3.82156 3.84024 3.86749 3.88466 3.89843 Alpha virt. eigenvalues -- 3.94676 3.95489 3.97846 3.99932 4.01660 Alpha virt. eigenvalues -- 4.04342 4.08962 4.10688 4.15255 4.16110 Alpha virt. eigenvalues -- 4.17357 4.18691 4.21819 4.24021 4.24314 Alpha virt. eigenvalues -- 4.26405 4.27608 4.40296 4.47388 4.50285 Alpha virt. eigenvalues -- 4.55506 4.69649 4.79301 4.87187 5.00083 Alpha virt. eigenvalues -- 5.05552 5.08532 5.13457 5.28818 5.33900 Alpha virt. eigenvalues -- 5.45871 5.52391 5.61289 5.84805 5.88420 Alpha virt. eigenvalues -- 5.97856 6.01966 6.82538 6.84657 6.86815 Alpha virt. eigenvalues -- 6.92132 6.93271 6.99468 7.03036 7.03888 Alpha virt. eigenvalues -- 7.04443 7.06636 7.08140 7.09892 7.19895 Alpha virt. eigenvalues -- 7.22605 7.26341 7.30593 7.36487 7.40013 Alpha virt. eigenvalues -- 7.45879 7.52998 23.70256 23.90751 23.93233 Alpha virt. eigenvalues -- 23.97859 23.99885 24.04341 24.09206 24.09972 Alpha virt. eigenvalues -- 24.15549 24.20123 24.22120 49.98535 49.99456 Alpha virt. eigenvalues -- 50.03528 50.06465 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.820403 0.228219 -0.054970 0.054946 0.054987 -0.022502 2 O 0.228219 8.599410 0.390404 -0.668526 0.069820 -0.080230 3 C -0.054970 0.390404 8.618661 -2.096736 0.570076 -1.379632 4 C 0.054946 -0.668526 -2.096736 11.813223 -3.297932 0.311275 5 C 0.054987 0.069820 0.570076 -3.297932 13.146686 -2.099766 6 C -0.022502 -0.080230 -1.379632 0.311275 -2.099766 11.772060 7 C -0.007623 0.087534 -0.571305 0.094139 -2.924211 2.587598 8 C -0.163840 0.075291 0.769556 -1.345878 -0.253896 -1.352247 9 H -0.008449 -0.011233 -0.167124 -0.039129 -0.021986 0.060065 10 H 0.001528 -0.000517 0.032148 -0.046520 0.105851 0.054538 11 C -0.010722 -0.014025 -0.406529 0.828198 0.807139 -3.469660 12 C -0.001375 -0.000931 -0.029701 0.069608 -0.606837 0.131620 13 C -0.000164 -0.000036 0.006130 -0.014124 0.156243 -0.110984 14 C -0.000081 -0.000018 -0.005692 0.027255 0.016784 -0.383538 15 H 0.000000 0.000000 0.000005 -0.000005 0.000176 0.000558 16 H -0.000000 0.000000 -0.000126 0.000210 -0.002720 0.000344 17 H 0.000000 -0.000000 0.000038 0.000116 0.001087 0.001709 18 O -0.000002 0.000000 0.000470 -0.004451 -0.005330 0.023876 19 H 0.000026 -0.000002 0.005762 -0.014424 -0.007720 0.067739 20 H -0.000012 0.000007 0.000956 0.022594 0.005599 -0.057271 21 O -0.000100 -0.000030 0.004889 -0.019712 0.118473 -0.134255 22 H -0.000012 0.000001 -0.003814 0.008711 -0.014571 0.024108 23 H -0.000043 -0.000024 -0.001234 0.039023 0.051282 -0.263607 24 H 0.000159 -0.001020 0.022737 -0.014436 0.353463 -0.024619 25 O 0.002590 -0.008395 0.068946 0.252643 -0.129600 -0.106606 26 H 0.000955 0.033718 -0.155780 0.092394 0.053242 0.020763 27 H 0.401839 -0.048635 0.009735 0.014240 0.002149 0.000048 28 H 0.425858 -0.041773 -0.027071 -0.005305 0.003051 -0.003446 29 H 0.416212 -0.041536 -0.018517 0.002951 -0.002328 0.004172 7 8 9 10 11 12 1 C -0.007623 -0.163840 -0.008449 0.001528 -0.010722 -0.001375 2 O 0.087534 0.075291 -0.011233 -0.000517 -0.014025 -0.000931 3 C -0.571305 0.769556 -0.167124 0.032148 -0.406529 -0.029701 4 C 0.094139 -1.345878 -0.039129 -0.046520 0.828198 0.069608 5 C -2.924211 -0.253896 -0.021986 0.105851 0.807139 -0.606837 6 C 2.587598 -1.352247 0.060065 0.054538 -3.469660 0.131620 7 C 10.355228 -1.108721 0.044292 0.320071 -2.805095 0.727555 8 C -1.108721 7.888587 0.461571 -0.063434 1.122381 -0.061067 9 H 0.044292 0.461571 0.589631 -0.005811 0.012405 0.000655 10 H 0.320071 -0.063434 -0.005811 0.550644 -0.031404 -0.017560 11 C -2.805095 1.122381 0.012405 -0.031404 9.693759 -1.043962 12 C 0.727555 -0.061067 0.000655 -0.017560 -1.043962 6.695585 13 C -0.201296 0.058755 -0.000041 0.000350 0.810411 -0.861967 14 C 0.009780 0.017537 0.000013 -0.000636 -0.260786 0.425822 15 H -0.000069 -0.000006 -0.000000 -0.000000 -0.000627 0.005427 16 H 0.001535 0.000214 -0.000000 0.000001 0.010789 0.000811 17 H -0.000803 -0.000156 0.000000 -0.000000 -0.001941 -0.008782 18 O 0.012503 -0.000287 0.000000 0.000110 -0.126364 0.033418 19 H 0.039226 -0.001805 0.000016 0.000163 -0.105377 0.417904 20 H 0.005636 -0.001256 0.000001 0.000059 -0.081560 0.486140 21 O -0.250418 0.105666 0.000199 -0.003946 0.382676 -0.085049 22 H -0.004324 -0.016329 -0.000000 -0.001371 0.001589 0.045449 23 H -0.045258 0.007908 0.000029 -0.000467 0.553400 -0.063266 24 H 0.028068 -0.001214 0.000125 -0.000454 -0.033383 0.009668 25 O -0.035166 0.018321 -0.000094 0.000216 -0.000441 -0.000951 26 H -0.003097 -0.021820 -0.000104 -0.000009 0.001171 0.000040 27 H -0.002301 -0.008728 0.000166 -0.000001 0.000013 -0.000002 28 H 0.015289 0.007025 -0.001005 0.000048 -0.000698 0.000009 29 H -0.002390 0.014044 -0.000678 0.000036 0.000643 -0.000008 13 14 15 16 17 18 1 C -0.000164 -0.000081 0.000000 -0.000000 0.000000 -0.000002 2 O -0.000036 -0.000018 0.000000 0.000000 -0.000000 0.000000 3 C 0.006130 -0.005692 0.000005 -0.000126 0.000038 0.000470 4 C -0.014124 0.027255 -0.000005 0.000210 0.000116 -0.004451 5 C 0.156243 0.016784 0.000176 -0.002720 0.001087 -0.005330 6 C -0.110984 -0.383538 0.000558 0.000344 0.001709 0.023876 7 C -0.201296 0.009780 -0.000069 0.001535 -0.000803 0.012503 8 C 0.058755 0.017537 -0.000006 0.000214 -0.000156 -0.000287 9 H -0.000041 0.000013 -0.000000 -0.000000 0.000000 0.000000 10 H 0.000350 -0.000636 -0.000000 0.000001 -0.000000 0.000110 11 C 0.810411 -0.260786 -0.000627 0.010789 -0.001941 -0.126364 12 C -0.861967 0.425822 0.005427 0.000811 -0.008782 0.033418 13 C 6.562570 -1.027947 -0.078741 -0.023554 -0.000659 0.358320 14 C -1.027947 6.544859 0.452115 0.375661 0.370492 -0.040840 15 H -0.078741 0.452115 0.513036 -0.024181 -0.021494 0.005653 16 H -0.023554 0.375661 -0.024181 0.549406 -0.028142 0.002555 17 H -0.000659 0.370492 -0.021494 -0.028142 0.540442 0.000165 18 O 0.358320 -0.040840 0.005653 0.002555 0.000165 8.192446 19 H -0.030744 -0.022683 -0.000291 0.000961 0.000383 -0.003756 20 H -0.101458 0.046215 0.000276 -0.000767 0.000261 0.003398 21 O -0.010364 0.038651 0.000080 -0.000116 0.000014 -0.010978 22 H -0.047708 0.004176 0.000039 0.000007 -0.000022 0.027869 23 H 0.008594 0.022874 -0.000001 -0.000009 0.000063 0.001679 24 H -0.003294 0.000043 -0.000001 -0.000000 0.000002 0.000097 25 O 0.000236 -0.000111 -0.000000 0.000000 0.000000 -0.000001 26 H -0.000028 0.000005 0.000000 0.000000 0.000000 -0.000000 27 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 28 H -0.000009 0.000000 -0.000000 -0.000000 -0.000000 0.000000 29 H 0.000007 -0.000000 0.000000 0.000000 -0.000000 -0.000000 19 20 21 22 23 24 1 C 0.000026 -0.000012 -0.000100 -0.000012 -0.000043 0.000159 2 O -0.000002 0.000007 -0.000030 0.000001 -0.000024 -0.001020 3 C 0.005762 0.000956 0.004889 -0.003814 -0.001234 0.022737 4 C -0.014424 0.022594 -0.019712 0.008711 0.039023 -0.014436 5 C -0.007720 0.005599 0.118473 -0.014571 0.051282 0.353463 6 C 0.067739 -0.057271 -0.134255 0.024108 -0.263607 -0.024619 7 C 0.039226 0.005636 -0.250418 -0.004324 -0.045258 0.028068 8 C -0.001805 -0.001256 0.105666 -0.016329 0.007908 -0.001214 9 H 0.000016 0.000001 0.000199 -0.000000 0.000029 0.000125 10 H 0.000163 0.000059 -0.003946 -0.001371 -0.000467 -0.000454 11 C -0.105377 -0.081560 0.382676 0.001589 0.553400 -0.033383 12 C 0.417904 0.486140 -0.085049 0.045449 -0.063266 0.009668 13 C -0.030744 -0.101458 -0.010364 -0.047708 0.008594 -0.003294 14 C -0.022683 0.046215 0.038651 0.004176 0.022874 0.000043 15 H -0.000291 0.000276 0.000080 0.000039 -0.000001 -0.000001 16 H 0.000961 -0.000767 -0.000116 0.000007 -0.000009 -0.000000 17 H 0.000383 0.000261 0.000014 -0.000022 0.000063 0.000002 18 O -0.003756 0.003398 -0.010978 0.027869 0.001679 0.000097 19 H 0.535482 -0.032093 -0.001209 0.000164 0.007079 0.000097 20 H -0.032093 0.566400 0.011367 -0.000540 -0.000932 0.000903 21 O -0.001209 0.011367 8.037893 0.253619 -0.040238 0.000627 22 H 0.000164 -0.000540 0.253619 0.444378 -0.005488 -0.000084 23 H 0.007079 -0.000932 -0.040238 -0.005488 0.626427 0.003636 24 H 0.000097 0.000903 0.000627 -0.000084 0.003636 0.572890 25 O 0.000004 -0.000067 0.000003 -0.000001 -0.000099 -0.001390 26 H -0.000000 0.000001 0.000002 0.000000 0.000005 0.000013 27 H 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000001 28 H -0.000001 -0.000000 -0.000003 -0.000000 -0.000000 -0.000004 29 H 0.000000 0.000000 0.000001 -0.000000 0.000000 -0.000001 25 26 27 28 29 1 C 0.002590 0.000955 0.401839 0.425858 0.416212 2 O -0.008395 0.033718 -0.048635 -0.041773 -0.041536 3 C 0.068946 -0.155780 0.009735 -0.027071 -0.018517 4 C 0.252643 0.092394 0.014240 -0.005305 0.002951 5 C -0.129600 0.053242 0.002149 0.003051 -0.002328 6 C -0.106606 0.020763 0.000048 -0.003446 0.004172 7 C -0.035166 -0.003097 -0.002301 0.015289 -0.002390 8 C 0.018321 -0.021820 -0.008728 0.007025 0.014044 9 H -0.000094 -0.000104 0.000166 -0.001005 -0.000678 10 H 0.000216 -0.000009 -0.000001 0.000048 0.000036 11 C -0.000441 0.001171 0.000013 -0.000698 0.000643 12 C -0.000951 0.000040 -0.000002 0.000009 -0.000008 13 C 0.000236 -0.000028 -0.000000 -0.000009 0.000007 14 C -0.000111 0.000005 0.000000 0.000000 -0.000000 15 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 16 H 0.000000 0.000000 0.000000 -0.000000 0.000000 17 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 18 O -0.000001 -0.000000 0.000000 0.000000 -0.000000 19 H 0.000004 -0.000000 0.000000 -0.000001 0.000000 20 H -0.000067 0.000001 -0.000000 -0.000000 0.000000 21 O 0.000003 0.000002 0.000000 -0.000003 0.000001 22 H -0.000001 0.000000 0.000000 -0.000000 -0.000000 23 H -0.000099 0.000005 0.000000 -0.000000 0.000000 24 H -0.001390 0.000013 -0.000001 -0.000004 -0.000001 25 O 8.152956 0.264143 0.000015 0.000115 0.000178 26 H 0.264143 0.407267 0.000228 0.000007 -0.000024 27 H 0.000015 0.000228 0.547368 -0.027807 -0.026890 28 H 0.000115 0.000007 -0.027807 0.566419 -0.048441 29 H 0.000178 -0.000024 -0.026890 -0.048441 0.562242 Mulliken charges: 1 1 C -0.137827 2 O -0.567473 3 C 0.417716 4 C -0.064349 5 C -0.149210 6 C 0.427890 7 C -0.366374 8 C -0.146171 9 H 0.086487 10 H 0.106369 11 C 0.168001 12 C -0.268255 13 C 0.551502 14 C -0.609949 15 H 0.148054 16 H 0.137122 17 H 0.147228 18 O -0.470551 19 H 0.145100 20 H 0.126145 21 O -0.397742 22 H 0.284155 23 H 0.098666 24 H 0.087372 25 O -0.477446 26 H 0.306909 27 H 0.138566 28 H 0.137740 29 H 0.140326 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.278806 2 O -0.567473 3 C 0.417716 4 C -0.064349 5 C -0.061838 6 C 0.427890 7 C -0.260006 8 C -0.059685 11 C 0.266667 12 C 0.002990 13 C 0.551502 14 C -0.177546 18 O -0.470551 21 O -0.113587 25 O -0.170538 Electronic spatial extent (au): = 4674.2798 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7199 Y= 1.0126 Z= 3.1104 Tot= 3.6956 Quadrupole moment (field-independent basis, Debye-Ang): XX= -74.5069 YY= -91.4799 ZZ= -90.2219 XY= -13.2236 XZ= -3.8047 YZ= -1.9686 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.8960 YY= -6.0770 ZZ= -4.8190 XY= -13.2236 XZ= -3.8047 YZ= -1.9686 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 111.4162 YYY= -2.9072 ZZZ= 0.7190 XYY= 0.8591 XXY= 13.0327 XXZ= 49.5452 XZZ= -5.8526 YZZ= 0.9629 YYZ= 6.3902 XYZ= -3.5329 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4608.2260 YYYY= -774.8761 ZZZZ= -346.2519 XXXY= -115.5157 XXXZ= -76.2561 YYYX= 7.9786 YYYZ= -0.3119 ZZZX= 11.0685 ZZZY= 0.1264 XXYY= -888.7253 XXZZ= -869.6086 YYZZ= -192.5435 XXYZ= -7.6074 YYXZ= 15.7045 ZZXY= 3.8592 N-N= 9.765093757076D+02 E-N=-3.656425395139D+03 KE= 7.258676752662D+02 B after Tr= -0.018397 0.249864 0.015889 Rot= 0.999876 0.011511 -0.003749 0.010080 Ang= 1.81 deg. Final structure in terms of initial Z-matrix: C O,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,7,B7,6,A6,5,D5,0 H,8,B8,7,A7,6,D6,0 H,7,B9,8,A8,3,D7,0 C,6,B10,7,A9,8,D8,0 C,11,B11,6,A10,7,D9,0 C,12,B12,11,A11,6,D10,0 C,13,B13,12,A12,11,D11,0 H,14,B14,13,A13,12,D12,0 H,14,B15,13,A14,12,D13,0 H,14,B16,13,A15,12,D14,0 O,13,B17,12,A16,11,D15,0 H,12,B18,11,A17,6,D16,0 H,12,B19,11,A18,6,D17,0 O,11,B20,12,A19,13,D18,0 H,21,B21,11,A20,12,D19,0 H,11,B22,12,A21,13,D20,0 H,5,B23,6,A22,7,D21,0 O,4,B24,5,A23,6,D22,0 H,25,B25,4,A24,5,D23,0 H,1,B26,2,A25,3,D24,0 H,1,B27,2,A26,3,D25,0 H,1,B28,2,A27,3,D26,0 Variables: B1=1.42122883 B2=1.37392049 B3=1.40380876 B4=1.38318397 B5=1.39777141 B6=1.38866249 B7=1.39661049 B8=1.08160979 B9=1.08099264 B10=1.51418597 B11=1.53910968 B12=1.51831922 B13=1.51079661 B14=1.08836461 B15=1.09293693 B16=1.09455167 B17=1.21615588 B18=1.09734475 B19=1.09461832 B20=1.42059641 B21=0.96880625 B22=1.09855373 B23=1.08463706 B24=1.36463628 B25=0.96739126 B26=1.08783953 B27=1.09371675 B28=1.09364911 A1=118.13625062 A2=114.17906646 A3=119.8673276 A4=120.7538878 A5=119.1036583 A6=120.55224078 A7=119.40592214 A8=119.89253836 A9=121.41492196 A10=111.10592948 A11=114.19327869 A12=116.86071074 A13=110.18819968 A14=110.86179497 A15=109.24600718 A16=121.92395554 A17=109.09165431 A18=110.73796249 A19=110.62449919 A20=105.82795976 A21=107.96449141 A22=121.19680472 A23=119.78375537 A24=107.77665079 A25=106.08481575 A26=111.0847245 A27=111.07291054 D1=-178.5934394 D2=179.62988335 D3=0.41661688 D4=-0.58498552 D5=0.27062528 D6=-179.4783909 D7=179.02486455 D8=-178.30466859 D9=99.25073341 D10=177.37204549 D11=-165.75007087 D12=-169.09129954 D13=-46.67887544 D14=70.88500161 D15=14.40758114 D16=-62.34711333 D17=53.81128887 D18=-60.94761656 D19=58.35663706 D20=58.80259906 D21=178.58368346 D22=179.92861377 D23=-178.66564572 D24=179.5235734 D25=-61.60230319 D26=60.60399021 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-311+G(2d,p)\C11H14O4\ESSELMAN\17-Ma y-2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C11H14O4 S vanillin acetone aldol addition product\\0,1\C,0.073938411,0.4995511575,0.0556073997\O ,0.0251481675,-0.0015315662,1.3846773756\C,1.1971951546,-0.0575868543, 2.0993949302\C,1.0589899133,-0.5940603655,3.3892687734\C,2.1671707575, -0.7122300828,4.2085178425\C,3.4273458343,-0.2948809338,3.7708611575\C ,3.5582024455,0.2316481025,2.4925704145\C,2.4461825143,0.3488898717,1. 655798697\H,2.5707652528,0.7537690184,0.6605943148\H,4.5334351439,0.53 47744779,2.1381967747\C,4.6124276371,-0.3959133664,4.7079485229\C,4.62 26981596,0.7671827538,5.7158972029\C,5.7491455245,0.7002896072,6.73173 91711\C,5.6353260479,1.6032189852,7.9376703693\H,6.5737292963,1.613796 2831,8.4888735972\H,5.3588736303,2.6177274658,7.6395802389\H,4.8376774 957,1.2346693598,8.5903351443\O,6.702666813,-0.0405396686,6.5868107037 \H,4.7260652541,1.7138082238,5.1705707232\H,3.6668787519,0.8293615035, 6.2457390089\O,5.8132676158,-0.4110586184,3.9491019535\H,6.5320202778, -0.4933758037,4.5934652361\H,4.5250640185,-1.3336323415,5.2735199295\H ,2.0302187134,-1.1493169162,5.1916947326\O,-0.1617315585,-1.0092067433 ,3.8361745197\H,-0.8008212001,-0.8676346231,3.1238770979\H,-0.94459866 22,0.4490679404,-0.3231121818\H,0.417993525,1.5376079264,0.0388578109\ H,0.7276610893,-0.1128920148,-0.5717907153\\Version=ES64L-G16RevC.01\S tate=1-A\HF=-728.7169132\RMSD=8.580e-09\RMSF=3.724e-06\Dipole=-0.91460 96,1.1191626,-0.1581059\Quadrupole=-8.2107387,-2.9061014,11.11684,2.43 50318,6.9257956,1.618342\PG=C01 [X(C11H14O4)]\\@ The archive entry for this job was punched. THESE ARE THE TIMES THAT TRY MENS SOULS. THE SUMMER SOLDIER AND THE SUNSHINE PATRIOT WILL IN THIS CRISIS, SHRINK FROM THE SERVICE OF HIS COUNTRY. BUT HE THAT STANDS NOW, DESERVES THE LOVE AND THANKS OF MAN AND WOMAN. TYRANNY, LIKE HELL, IS NOT EASILY CONQUERED, YET WE HAVE THIS CONSOLATION WITH US, THAT THE HARDER THE CONFLICT, THE MORE GLORIOUS THE TRIUMPH. WHAT WE OBTAIN TOO CHEAP, WE ESTEEM TOO LIGHTLY, 'TIS DEARNESS ONLY THAT GIVES EVERYTHING ITS VALUE. -- TOM PAINE Job cpu time: 0 days 6 hours 49 minutes 46.9 seconds. Elapsed time: 0 days 0 hours 25 minutes 49.0 seconds. File lengths (MBytes): RWF= 146 Int= 0 D2E= 0 Chk= 23 Scr= 1 Normal termination of Gaussian 16 at Sat May 17 19:39:58 2025. 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-1704971/262020/Gau-377875.chk" -------------------------------------------------- C11H14O4 S vanillin acetone aldol addition product -------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.073938411,0.4995511575,0.0556073997 O,0,0.0251481675,-0.0015315662,1.3846773756 C,0,1.1971951546,-0.0575868543,2.0993949302 C,0,1.0589899133,-0.5940603655,3.3892687734 C,0,2.1671707575,-0.7122300828,4.2085178425 C,0,3.4273458343,-0.2948809338,3.7708611575 C,0,3.5582024455,0.2316481025,2.4925704145 C,0,2.4461825143,0.3488898717,1.655798697 H,0,2.5707652528,0.7537690184,0.6605943148 H,0,4.5334351439,0.5347744779,2.1381967747 C,0,4.6124276371,-0.3959133664,4.7079485229 C,0,4.6226981596,0.7671827538,5.7158972029 C,0,5.7491455245,0.7002896072,6.7317391711 C,0,5.6353260479,1.6032189852,7.9376703693 H,0,6.5737292963,1.6137962831,8.4888735972 H,0,5.3588736303,2.6177274658,7.6395802389 H,0,4.8376774957,1.2346693598,8.5903351443 O,0,6.702666813,-0.0405396686,6.5868107037 H,0,4.7260652541,1.7138082238,5.1705707232 H,0,3.6668787519,0.8293615035,6.2457390089 O,0,5.8132676158,-0.4110586184,3.9491019535 H,0,6.5320202778,-0.4933758037,4.5934652361 H,0,4.5250640185,-1.3336323415,5.2735199295 H,0,2.0302187134,-1.1493169162,5.1916947326 O,0,-0.1617315585,-1.0092067433,3.8361745197 H,0,-0.8008212001,-0.8676346231,3.1238770979 H,0,-0.9445986622,0.4490679404,-0.3231121818 H,0,0.417993525,1.5376079264,0.0388578109 H,0,0.7276610893,-0.1128920148,-0.5717907153 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4212 calculate D2E/DX2 analytically ! ! R2 R(1,27) 1.0878 calculate D2E/DX2 analytically ! ! R3 R(1,28) 1.0937 calculate D2E/DX2 analytically ! ! R4 R(1,29) 1.0936 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3739 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4038 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.3864 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3832 calculate D2E/DX2 analytically ! ! R9 R(4,25) 1.3646 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3978 calculate D2E/DX2 analytically ! ! R11 R(5,24) 1.0846 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.3887 calculate D2E/DX2 analytically ! ! R13 R(6,11) 1.5142 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.3966 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.081 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.0816 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.5391 calculate D2E/DX2 analytically ! ! R18 R(11,21) 1.4206 calculate D2E/DX2 analytically ! ! R19 R(11,23) 1.0986 calculate D2E/DX2 analytically ! ! R20 R(12,13) 1.5183 calculate D2E/DX2 analytically ! ! R21 R(12,19) 1.0973 calculate D2E/DX2 analytically ! ! R22 R(12,20) 1.0946 calculate D2E/DX2 analytically ! ! R23 R(13,14) 1.5108 calculate D2E/DX2 analytically ! ! R24 R(13,18) 1.2162 calculate D2E/DX2 analytically ! ! R25 R(14,15) 1.0884 calculate D2E/DX2 analytically ! ! R26 R(14,16) 1.0929 calculate D2E/DX2 analytically ! ! R27 R(14,17) 1.0946 calculate D2E/DX2 analytically ! ! R28 R(21,22) 0.9688 calculate D2E/DX2 analytically ! ! R29 R(25,26) 0.9674 calculate D2E/DX2 analytically ! ! A1 A(2,1,27) 106.0848 calculate D2E/DX2 analytically ! ! A2 A(2,1,28) 111.0847 calculate D2E/DX2 analytically ! ! A3 A(2,1,29) 111.0729 calculate D2E/DX2 analytically ! ! A4 A(27,1,28) 109.466 calculate D2E/DX2 analytically ! ! A5 A(27,1,29) 109.5092 calculate D2E/DX2 analytically ! ! A6 A(28,1,29) 109.5531 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.1363 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 114.1791 calculate D2E/DX2 analytically ! ! A9 A(2,3,8) 126.1662 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 119.6531 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 119.8673 calculate D2E/DX2 analytically ! ! A12 A(3,4,25) 120.3471 calculate D2E/DX2 analytically ! ! A13 A(5,4,25) 119.7838 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 120.7539 calculate D2E/DX2 analytically ! ! A15 A(4,5,24) 118.0443 calculate D2E/DX2 analytically ! ! A16 A(6,5,24) 121.1968 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 119.1037 calculate D2E/DX2 analytically ! ! A18 A(5,6,11) 119.4662 calculate D2E/DX2 analytically ! ! A19 A(7,6,11) 121.4149 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 120.5522 calculate D2E/DX2 analytically ! ! A21 A(6,7,10) 119.5447 calculate D2E/DX2 analytically ! ! A22 A(8,7,10) 119.8925 calculate D2E/DX2 analytically ! ! A23 A(3,8,7) 120.0669 calculate D2E/DX2 analytically ! ! A24 A(3,8,9) 120.5264 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 119.4059 calculate D2E/DX2 analytically ! ! A26 A(6,11,12) 111.1059 calculate D2E/DX2 analytically ! ! A27 A(6,11,21) 109.3724 calculate D2E/DX2 analytically ! ! A28 A(6,11,23) 108.26 calculate D2E/DX2 analytically ! ! A29 A(12,11,21) 110.6245 calculate D2E/DX2 analytically ! ! A30 A(12,11,23) 107.9645 calculate D2E/DX2 analytically ! ! A31 A(21,11,23) 109.4591 calculate D2E/DX2 analytically ! ! A32 A(11,12,13) 114.1933 calculate D2E/DX2 analytically ! ! A33 A(11,12,19) 109.0917 calculate D2E/DX2 analytically ! ! A34 A(11,12,20) 110.738 calculate D2E/DX2 analytically ! ! A35 A(13,12,19) 107.4942 calculate D2E/DX2 analytically ! ! A36 A(13,12,20) 109.0553 calculate D2E/DX2 analytically ! ! A37 A(19,12,20) 105.8903 calculate D2E/DX2 analytically ! ! A38 A(12,13,14) 116.8607 calculate D2E/DX2 analytically ! ! A39 A(12,13,18) 121.924 calculate D2E/DX2 analytically ! ! A40 A(14,13,18) 121.2151 calculate D2E/DX2 analytically ! ! A41 A(13,14,15) 110.1882 calculate D2E/DX2 analytically ! ! A42 A(13,14,16) 110.8618 calculate D2E/DX2 analytically ! ! A43 A(13,14,17) 109.246 calculate D2E/DX2 analytically ! ! A44 A(15,14,16) 110.3163 calculate D2E/DX2 analytically ! ! A45 A(15,14,17) 109.2455 calculate D2E/DX2 analytically ! ! A46 A(16,14,17) 106.9089 calculate D2E/DX2 analytically ! ! A47 A(11,21,22) 105.828 calculate D2E/DX2 analytically ! ! A48 A(4,25,26) 107.7767 calculate D2E/DX2 analytically ! ! D1 D(27,1,2,3) 179.5236 calculate D2E/DX2 analytically ! ! D2 D(28,1,2,3) -61.6023 calculate D2E/DX2 analytically ! ! D3 D(29,1,2,3) 60.604 calculate D2E/DX2 analytically ! ! D4 D(1,2,3,4) -178.5934 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,8) 0.9327 calculate D2E/DX2 analytically ! ! D6 D(2,3,4,5) 179.6299 calculate D2E/DX2 analytically ! ! D7 D(2,3,4,25) 0.1207 calculate D2E/DX2 analytically ! ! D8 D(8,3,4,5) 0.0701 calculate D2E/DX2 analytically ! ! D9 D(8,3,4,25) -179.4391 calculate D2E/DX2 analytically ! ! D10 D(2,3,8,7) -179.8831 calculate D2E/DX2 analytically ! ! D11 D(2,3,8,9) -0.1987 calculate D2E/DX2 analytically ! ! D12 D(4,3,8,7) -0.3805 calculate D2E/DX2 analytically ! ! D13 D(4,3,8,9) 179.3038 calculate D2E/DX2 analytically ! ! D14 D(3,4,5,6) 0.4166 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,24) -178.7777 calculate D2E/DX2 analytically ! ! D16 D(25,4,5,6) 179.9286 calculate D2E/DX2 analytically ! ! D17 D(25,4,5,24) 0.7343 calculate D2E/DX2 analytically ! ! D18 D(3,4,25,26) 0.844 calculate D2E/DX2 analytically ! ! D19 D(5,4,25,26) -178.6656 calculate D2E/DX2 analytically ! ! D20 D(4,5,6,7) -0.585 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,11) 178.0185 calculate D2E/DX2 analytically ! ! D22 D(24,5,6,7) 178.5837 calculate D2E/DX2 analytically ! ! D23 D(24,5,6,11) -2.8128 calculate D2E/DX2 analytically ! ! D24 D(5,6,7,8) 0.2706 calculate D2E/DX2 analytically ! ! D25 D(5,6,7,10) -178.5488 calculate D2E/DX2 analytically ! ! D26 D(11,6,7,8) -178.3047 calculate D2E/DX2 analytically ! ! D27 D(11,6,7,10) 2.8759 calculate D2E/DX2 analytically ! ! D28 D(5,6,11,12) -79.3195 calculate D2E/DX2 analytically ! ! D29 D(5,6,11,21) 158.2722 calculate D2E/DX2 analytically ! ! D30 D(5,6,11,23) 39.0718 calculate D2E/DX2 analytically ! ! D31 D(7,6,11,12) 99.2507 calculate D2E/DX2 analytically ! ! D32 D(7,6,11,21) -23.1576 calculate D2E/DX2 analytically ! ! D33 D(7,6,11,23) -142.358 calculate D2E/DX2 analytically ! ! D34 D(6,7,8,3) 0.2095 calculate D2E/DX2 analytically ! ! D35 D(6,7,8,9) -179.4784 calculate D2E/DX2 analytically ! ! D36 D(10,7,8,3) 179.0249 calculate D2E/DX2 analytically ! ! D37 D(10,7,8,9) -0.663 calculate D2E/DX2 analytically ! ! D38 D(6,11,12,13) 177.372 calculate D2E/DX2 analytically ! ! D39 D(6,11,12,19) -62.3471 calculate D2E/DX2 analytically ! ! D40 D(6,11,12,20) 53.8113 calculate D2E/DX2 analytically ! ! D41 D(21,11,12,13) -60.9476 calculate D2E/DX2 analytically ! ! D42 D(21,11,12,19) 59.3332 calculate D2E/DX2 analytically ! ! D43 D(21,11,12,20) 175.4916 calculate D2E/DX2 analytically ! ! D44 D(23,11,12,13) 58.8026 calculate D2E/DX2 analytically ! ! D45 D(23,11,12,19) 179.0834 calculate D2E/DX2 analytically ! ! D46 D(23,11,12,20) -64.7582 calculate D2E/DX2 analytically ! ! D47 D(6,11,21,22) -178.9476 calculate D2E/DX2 analytically ! ! D48 D(12,11,21,22) 58.3566 calculate D2E/DX2 analytically ! ! D49 D(23,11,21,22) -60.4914 calculate D2E/DX2 analytically ! ! D50 D(11,12,13,14) -165.7501 calculate D2E/DX2 analytically ! ! D51 D(11,12,13,18) 14.4076 calculate D2E/DX2 analytically ! ! D52 D(19,12,13,14) 73.0805 calculate D2E/DX2 analytically ! ! D53 D(19,12,13,18) -106.7618 calculate D2E/DX2 analytically ! ! D54 D(20,12,13,14) -41.2868 calculate D2E/DX2 analytically ! ! D55 D(20,12,13,18) 138.8709 calculate D2E/DX2 analytically ! ! D56 D(12,13,14,15) -169.0913 calculate D2E/DX2 analytically ! ! D57 D(12,13,14,16) -46.6789 calculate D2E/DX2 analytically ! ! D58 D(12,13,14,17) 70.885 calculate D2E/DX2 analytically ! ! D59 D(18,13,14,15) 10.7522 calculate D2E/DX2 analytically ! ! D60 D(18,13,14,16) 133.1647 calculate D2E/DX2 analytically ! ! D61 D(18,13,14,17) -109.2715 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 0.073938 0.499551 0.055607 2 8 0 0.025148 -0.001532 1.384677 3 6 0 1.197195 -0.057587 2.099395 4 6 0 1.058990 -0.594060 3.389269 5 6 0 2.167171 -0.712230 4.208518 6 6 0 3.427346 -0.294881 3.770861 7 6 0 3.558202 0.231648 2.492570 8 6 0 2.446183 0.348890 1.655799 9 1 0 2.570765 0.753769 0.660594 10 1 0 4.533435 0.534774 2.138197 11 6 0 4.612428 -0.395913 4.707949 12 6 0 4.622698 0.767183 5.715897 13 6 0 5.749146 0.700290 6.731739 14 6 0 5.635326 1.603219 7.937670 15 1 0 6.573729 1.613796 8.488874 16 1 0 5.358874 2.617727 7.639580 17 1 0 4.837677 1.234669 8.590335 18 8 0 6.702667 -0.040540 6.586811 19 1 0 4.726065 1.713808 5.170571 20 1 0 3.666879 0.829362 6.245739 21 8 0 5.813268 -0.411059 3.949102 22 1 0 6.532020 -0.493376 4.593465 23 1 0 4.525064 -1.333632 5.273520 24 1 0 2.030219 -1.149317 5.191695 25 8 0 -0.161732 -1.009207 3.836175 26 1 0 -0.800821 -0.867635 3.123877 27 1 0 -0.944599 0.449068 -0.323112 28 1 0 0.417994 1.537608 0.038858 29 1 0 0.727661 -0.112892 -0.571791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421229 0.000000 3 C 2.397744 1.373920 0.000000 4 C 3.644120 2.332018 1.403809 0.000000 5 C 4.805903 3.614890 2.412014 1.383184 0.000000 6 C 5.067502 4.165918 2.797084 2.417484 1.397771 7 C 4.260359 3.710023 2.410933 2.780634 2.402155 8 C 2.865459 2.461241 1.386351 2.412131 2.778524 9 H 2.581624 2.752261 2.148288 3.398201 3.860026 10 H 4.921944 4.602181 3.388642 3.861505 3.382374 11 C 6.560794 5.678274 4.310781 3.795405 2.515704 12 C 7.266479 6.363007 5.049099 4.468355 3.238899 13 C 8.764645 7.864335 6.538596 5.902966 4.603520 14 C 9.709482 8.774454 7.519358 6.816073 5.594281 15 H 10.705550 9.796061 8.516224 7.828981 6.568836 16 H 9.483346 8.627454 7.427687 6.846147 5.748719 17 H 9.801795 8.752722 7.553499 6.683848 5.488383 18 O 9.321392 8.464808 7.102634 6.510127 5.165091 19 H 7.019940 6.274871 5.002288 4.684734 3.655017 20 H 7.164895 6.130457 4.906953 4.121485 2.962414 21 O 6.994885 6.343998 4.985427 4.790622 3.667700 22 H 7.955179 7.271700 5.905138 5.604845 4.387253 23 H 7.099274 6.094820 4.772638 4.013856 2.660833 24 H 5.738048 4.453212 3.383507 2.121399 1.084637 25 O 4.077325 2.657098 2.401805 1.364636 2.377103 26 H 3.471121 2.111202 2.387009 1.898466 3.163791 27 H 1.087840 2.014943 3.272999 4.345602 5.618487 28 H 1.093717 2.081948 2.719856 4.022454 5.050491 29 H 1.093649 2.081752 2.712702 4.003910 5.028195 6 7 8 9 10 6 C 0.000000 7 C 1.388662 0.000000 8 C 2.418804 1.396610 0.000000 9 H 3.392220 2.145642 1.081610 0.000000 10 H 2.139475 1.080993 2.150322 2.466443 0.000000 11 C 1.514186 2.532415 3.816146 4.676669 2.734235 12 C 2.517938 3.436537 4.625645 5.455886 3.586352 13 C 3.892032 4.794831 6.066153 6.853011 4.754575 14 C 5.083331 5.987050 7.155829 7.941595 5.999136 15 H 5.983512 6.852692 8.082546 8.834326 6.757084 16 H 5.213547 5.952101 7.031147 7.743005 5.940140 17 H 5.249370 6.310772 7.388616 8.261413 6.497115 18 O 4.326891 5.169579 6.525657 7.267983 4.982642 19 H 2.771406 3.276032 4.406188 5.089880 3.259221 20 H 2.728794 3.802019 4.773731 5.692189 4.208278 21 O 2.395389 2.760412 4.144155 4.762870 2.410798 22 H 3.217931 3.712548 5.102290 5.719649 3.328630 23 H 2.131191 3.334457 4.498948 5.427302 3.649831 24 H 2.168131 3.395154 3.862669 4.944168 4.292564 25 O 3.660055 4.145226 3.660557 4.545210 5.226050 26 H 4.315557 4.539610 3.765398 4.479320 5.602911 27 H 6.035559 5.315125 3.927279 3.663100 6.006184 28 H 5.132452 4.193703 2.853261 2.373897 4.727553 29 H 5.116644 4.185807 2.851090 2.380527 4.716717 11 12 13 14 15 11 C 0.000000 12 C 1.539110 0.000000 13 C 2.567005 1.518319 0.000000 14 C 3.933695 2.580823 1.510797 0.000000 15 H 4.709674 3.494664 2.145217 1.088365 0.000000 16 H 4.270091 2.768940 2.157094 1.092937 1.790266 17 H 4.216926 2.920129 2.137923 1.094552 1.779862 18 O 2.832934 2.395240 1.216156 2.380332 2.524143 19 H 2.162836 1.097345 2.123949 2.914760 3.799342 20 H 2.181779 1.094618 2.142123 2.708555 3.754567 21 O 1.420596 2.434599 2.997045 4.471874 5.028704 22 H 1.925472 2.548406 2.570981 4.047651 4.429009 23 H 1.098554 2.149105 2.785968 4.117703 4.819011 24 H 2.733026 3.266299 4.429808 5.302229 6.256970 25 O 4.891699 5.438721 6.800378 7.566565 8.596173 26 H 5.659953 6.229427 7.640492 8.408431 9.451174 27 H 7.543614 8.219831 9.728322 10.623935 11.641862 28 H 6.567510 7.106467 8.597496 9.466578 10.454743 29 H 6.561033 7.448548 8.900456 9.972018 10.920330 16 17 18 19 20 16 H 0.000000 17 H 1.757393 0.000000 18 O 3.159191 3.019678 0.000000 19 H 2.704353 3.454970 2.998404 0.000000 20 H 2.829115 2.651825 3.176329 1.749317 0.000000 21 O 4.795795 5.020084 2.808171 2.681241 3.379374 22 H 4.509330 4.672463 2.051245 2.909671 3.562117 23 H 4.680462 4.206562 2.852854 3.055797 2.521950 24 H 5.591307 5.011584 5.000751 3.932623 2.775758 25 O 7.622180 7.254730 7.458169 5.752042 4.883092 26 H 8.395306 8.129853 8.305319 6.434227 5.708429 27 H 10.384667 10.653705 10.318305 7.996033 8.034933 28 H 9.129619 9.630843 9.212131 6.702612 7.041466 29 H 9.814837 10.131767 9.324779 7.231790 7.483686 21 22 23 24 25 21 O 0.000000 22 H 0.968806 0.000000 23 H 2.065113 2.279557 0.000000 24 H 4.049756 4.588502 2.502982 0.000000 25 O 6.005926 6.756174 4.912969 2.581029 0.000000 26 H 6.680990 7.488012 5.762219 3.517101 0.967391 27 H 8.041168 8.997820 8.026053 6.466643 4.476507 28 H 6.942355 7.889909 7.246636 6.030801 4.608900 29 H 6.811077 7.779153 7.076590 5.999050 4.585254 26 27 28 29 26 H 0.000000 27 H 3.692711 0.000000 28 H 4.097322 1.781179 0.000000 29 H 4.069872 1.781598 1.786879 0.000000 Stoichiometry C11H14O4 Framework group C1[X(C11H14O4)] Deg. of freedom 81 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 4.817405 -0.813545 0.777665 2 8 0 3.993855 0.240089 0.296507 3 6 0 2.659113 -0.019263 0.099382 4 6 0 1.930428 1.068996 -0.405978 5 6 0 0.576637 0.934977 -0.655952 6 6 0 -0.080826 -0.272301 -0.402995 7 6 0 0.646213 -1.346212 0.093505 8 6 0 2.014783 -1.222385 0.342909 9 1 0 2.564705 -2.073299 0.721605 10 1 0 0.149784 -2.290218 0.269451 11 6 0 -1.572186 -0.373152 -0.644726 12 6 0 -2.365370 0.254472 0.515362 13 6 0 -3.870453 0.247803 0.315429 14 6 0 -4.685045 1.127806 1.234419 15 1 0 -5.744244 0.899698 1.131454 16 1 0 -4.369313 1.003336 2.273328 17 1 0 -4.514946 2.177115 0.973534 18 8 0 -4.402544 -0.433414 -0.540057 19 1 0 -2.152634 -0.300994 1.437516 20 1 0 -2.034025 1.281140 0.700704 21 8 0 -1.930658 -1.737090 -0.815795 22 1 0 -2.884970 -1.740560 -0.982716 23 1 0 -1.811110 0.185593 -1.559898 24 1 0 0.046699 1.788304 -1.065141 25 8 0 2.552664 2.256304 -0.661622 26 1 0 3.489904 2.150927 -0.446397 27 1 0 5.821329 -0.401291 0.852356 28 1 0 4.487780 -1.151364 1.764297 29 1 0 4.820330 -1.658667 0.083526 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4610685 0.2509147 0.2314877 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 519 symmetry adapted cartesian basis functions of A symmetry. There are 489 symmetry adapted basis functions of A symmetry. 489 basis functions, 742 primitive gaussians, 519 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 976.5093757076 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 489 RedAO= T EigKep= 1.50D-06 NBF= 489 NBsUse= 488 1.00D-06 EigRej= 8.72D-07 NBFU= 488 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262020/Gau-377875.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) = -728.716913171 A.U. after 1 cycles NFock= 1 Conv=0.69D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 488 NBasis= 489 NAE= 56 NBE= 56 NFC= 0 NFV= 0 NROrb= 488 NOA= 56 NOB= 56 NVA= 432 NVB= 432 **** Warning!!: The largest alpha MO coefficient is 0.17128502D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 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=11111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 2.69D-14 1.11D-09 XBig12= 1.74D+02 6.77D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 2.69D-14 1.11D-09 XBig12= 4.50D+01 1.53D+00. 87 vectors produced by pass 2 Test12= 2.69D-14 1.11D-09 XBig12= 4.24D-01 7.45D-02. 87 vectors produced by pass 3 Test12= 2.69D-14 1.11D-09 XBig12= 2.25D-03 4.14D-03. 87 vectors produced by pass 4 Test12= 2.69D-14 1.11D-09 XBig12= 6.24D-06 1.89D-04. 82 vectors produced by pass 5 Test12= 2.69D-14 1.11D-09 XBig12= 9.13D-09 8.38D-06. 32 vectors produced by pass 6 Test12= 2.69D-14 1.11D-09 XBig12= 1.31D-11 3.39D-07. 3 vectors produced by pass 7 Test12= 2.69D-14 1.11D-09 XBig12= 1.63D-14 1.25D-08. InvSVY: IOpt=1 It= 1 EMax= 3.70D-15 Solved reduced A of dimension 552 with 90 vectors. Isotropic polarizability for W= 0.000000 149.41 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.17068 -19.15333 -19.13256 -19.11426 -10.27940 Alpha occ. eigenvalues -- -10.23614 -10.23461 -10.23344 -10.23205 -10.18859 Alpha occ. eigenvalues -- -10.18672 -10.17725 -10.17641 -10.17080 -10.16518 Alpha occ. eigenvalues -- -1.08843 -1.06728 -1.05702 -1.02063 -0.86010 Alpha occ. eigenvalues -- -0.80137 -0.77272 -0.75064 -0.74268 -0.71157 Alpha occ. eigenvalues -- -0.64895 -0.61816 -0.60294 -0.55436 -0.54930 Alpha occ. eigenvalues -- -0.53195 -0.51477 -0.49792 -0.48537 -0.48048 Alpha occ. eigenvalues -- -0.47570 -0.45895 -0.45418 -0.45115 -0.43174 Alpha occ. eigenvalues -- -0.42723 -0.41963 -0.41093 -0.40436 -0.39667 Alpha occ. eigenvalues -- -0.38285 -0.37068 -0.36323 -0.35417 -0.35069 Alpha occ. eigenvalues -- -0.33618 -0.32636 -0.27850 -0.27150 -0.24411 Alpha occ. eigenvalues -- -0.21633 Alpha virt. eigenvalues -- -0.04050 -0.01149 -0.00552 -0.00112 0.00395 Alpha virt. eigenvalues -- 0.00495 0.02038 0.02554 0.03320 0.03719 Alpha virt. eigenvalues -- 0.04235 0.04789 0.05197 0.05262 0.05796 Alpha virt. eigenvalues -- 0.06341 0.06845 0.07330 0.08085 0.08796 Alpha virt. eigenvalues -- 0.09471 0.10001 0.10116 0.10995 0.11411 Alpha virt. eigenvalues -- 0.12142 0.12446 0.12946 0.13772 0.13833 Alpha virt. eigenvalues -- 0.14171 0.14411 0.14888 0.15543 0.16181 Alpha virt. eigenvalues -- 0.16288 0.16944 0.17341 0.17745 0.17966 Alpha virt. eigenvalues -- 0.18262 0.18934 0.19721 0.19826 0.20208 Alpha virt. eigenvalues -- 0.20273 0.20694 0.21111 0.21219 0.21803 Alpha virt. eigenvalues -- 0.22399 0.22493 0.22917 0.23139 0.23592 Alpha virt. eigenvalues -- 0.24119 0.24332 0.25184 0.25689 0.26067 Alpha virt. eigenvalues -- 0.26502 0.26764 0.27623 0.27831 0.28187 Alpha virt. eigenvalues -- 0.28875 0.29568 0.29638 0.30137 0.30997 Alpha virt. eigenvalues -- 0.31280 0.31986 0.32286 0.32559 0.33350 Alpha virt. eigenvalues -- 0.33538 0.34050 0.34797 0.35688 0.36862 Alpha virt. eigenvalues -- 0.37792 0.38967 0.39639 0.40571 0.40822 Alpha virt. eigenvalues -- 0.41837 0.41948 0.42558 0.42816 0.43240 Alpha virt. eigenvalues -- 0.44739 0.45500 0.46051 0.48461 0.49779 Alpha virt. eigenvalues -- 0.50319 0.50550 0.51026 0.51725 0.52313 Alpha virt. eigenvalues -- 0.52918 0.53707 0.54610 0.55100 0.55658 Alpha virt. eigenvalues -- 0.56569 0.57431 0.57895 0.58039 0.58830 Alpha virt. eigenvalues -- 0.59618 0.60462 0.61080 0.61748 0.62418 Alpha virt. eigenvalues -- 0.62712 0.63903 0.64207 0.64649 0.64943 Alpha virt. eigenvalues -- 0.66755 0.67221 0.67370 0.68002 0.68310 Alpha virt. eigenvalues -- 0.69341 0.69788 0.70693 0.71336 0.72143 Alpha virt. eigenvalues -- 0.72581 0.72907 0.73767 0.74073 0.74937 Alpha virt. eigenvalues -- 0.76229 0.77148 0.77623 0.78410 0.79543 Alpha virt. eigenvalues -- 0.79989 0.81363 0.83133 0.83463 0.84888 Alpha virt. eigenvalues -- 0.85402 0.85829 0.87055 0.87985 0.89465 Alpha virt. eigenvalues -- 0.90489 0.91837 0.92954 0.95468 0.95976 Alpha virt. eigenvalues -- 0.96601 0.97979 0.98976 1.00663 1.00853 Alpha virt. eigenvalues -- 1.01545 1.02928 1.04041 1.04631 1.05705 Alpha virt. eigenvalues -- 1.07346 1.08051 1.08781 1.09108 1.10359 Alpha virt. eigenvalues -- 1.11070 1.11868 1.12641 1.13205 1.14541 Alpha virt. eigenvalues -- 1.15166 1.15567 1.16730 1.18695 1.18923 Alpha virt. eigenvalues -- 1.20154 1.20536 1.21435 1.22087 1.23577 Alpha virt. eigenvalues -- 1.24401 1.24923 1.26379 1.27365 1.29458 Alpha virt. eigenvalues -- 1.30578 1.31650 1.32533 1.33512 1.35348 Alpha virt. eigenvalues -- 1.36278 1.36422 1.37664 1.38297 1.39694 Alpha virt. eigenvalues -- 1.41276 1.42270 1.43076 1.43740 1.44885 Alpha virt. eigenvalues -- 1.45676 1.45933 1.49898 1.51793 1.52764 Alpha virt. eigenvalues -- 1.55314 1.57256 1.58249 1.59141 1.61284 Alpha virt. eigenvalues -- 1.62181 1.63170 1.66503 1.68846 1.69137 Alpha virt. eigenvalues -- 1.70127 1.70468 1.71176 1.72805 1.75599 Alpha virt. eigenvalues -- 1.76696 1.78315 1.80345 1.80596 1.82135 Alpha virt. eigenvalues -- 1.83154 1.84925 1.86992 1.88534 1.89169 Alpha virt. eigenvalues -- 1.89238 1.91332 1.94566 1.96464 1.96960 Alpha virt. eigenvalues -- 2.00158 2.01077 2.03745 2.06147 2.07162 Alpha virt. eigenvalues -- 2.08118 2.11057 2.11536 2.14150 2.15758 Alpha virt. eigenvalues -- 2.17917 2.20059 2.20841 2.23518 2.24210 Alpha virt. eigenvalues -- 2.25393 2.26194 2.29041 2.29690 2.30731 Alpha virt. eigenvalues -- 2.31713 2.33464 2.34742 2.36259 2.36526 Alpha virt. eigenvalues -- 2.37494 2.38489 2.41642 2.43471 2.43958 Alpha virt. eigenvalues -- 2.47471 2.49879 2.52330 2.54400 2.57394 Alpha virt. eigenvalues -- 2.58701 2.62651 2.62978 2.63513 2.64819 Alpha virt. eigenvalues -- 2.66558 2.67442 2.68913 2.70572 2.71770 Alpha virt. eigenvalues -- 2.75289 2.77843 2.78214 2.79563 2.80848 Alpha virt. eigenvalues -- 2.81779 2.83233 2.85834 2.88580 2.91390 Alpha virt. eigenvalues -- 2.92461 2.93267 2.94519 2.97138 2.97478 Alpha virt. eigenvalues -- 2.99757 3.03074 3.05420 3.06680 3.09621 Alpha virt. eigenvalues -- 3.11154 3.12249 3.13160 3.14003 3.18203 Alpha virt. eigenvalues -- 3.18787 3.21068 3.21705 3.24667 3.25979 Alpha virt. eigenvalues -- 3.27851 3.29496 3.30226 3.31620 3.33043 Alpha virt. eigenvalues -- 3.33693 3.35889 3.36789 3.38267 3.39375 Alpha virt. eigenvalues -- 3.39909 3.42726 3.43467 3.45174 3.46412 Alpha virt. eigenvalues -- 3.47854 3.48206 3.50109 3.50538 3.51796 Alpha virt. eigenvalues -- 3.54468 3.55170 3.56994 3.58193 3.59473 Alpha virt. eigenvalues -- 3.60510 3.60940 3.62133 3.63020 3.63492 Alpha virt. eigenvalues -- 3.65481 3.67322 3.68412 3.70696 3.71544 Alpha virt. eigenvalues -- 3.73465 3.75879 3.76725 3.78407 3.79676 Alpha virt. eigenvalues -- 3.82156 3.84024 3.86749 3.88466 3.89843 Alpha virt. eigenvalues -- 3.94676 3.95489 3.97846 3.99932 4.01660 Alpha virt. eigenvalues -- 4.04342 4.08962 4.10688 4.15255 4.16110 Alpha virt. eigenvalues -- 4.17357 4.18691 4.21819 4.24021 4.24314 Alpha virt. eigenvalues -- 4.26405 4.27608 4.40296 4.47388 4.50285 Alpha virt. eigenvalues -- 4.55506 4.69649 4.79301 4.87187 5.00083 Alpha virt. eigenvalues -- 5.05552 5.08532 5.13457 5.28818 5.33900 Alpha virt. eigenvalues -- 5.45871 5.52391 5.61289 5.84805 5.88420 Alpha virt. eigenvalues -- 5.97856 6.01966 6.82538 6.84657 6.86815 Alpha virt. eigenvalues -- 6.92132 6.93271 6.99468 7.03036 7.03888 Alpha virt. eigenvalues -- 7.04443 7.06636 7.08140 7.09892 7.19895 Alpha virt. eigenvalues -- 7.22605 7.26341 7.30593 7.36487 7.40013 Alpha virt. eigenvalues -- 7.45879 7.52998 23.70256 23.90751 23.93233 Alpha virt. eigenvalues -- 23.97859 23.99885 24.04341 24.09206 24.09972 Alpha virt. eigenvalues -- 24.15549 24.20123 24.22120 49.98535 49.99456 Alpha virt. eigenvalues -- 50.03528 50.06465 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.820403 0.228219 -0.054970 0.054947 0.054987 -0.022502 2 O 0.228219 8.599410 0.390404 -0.668526 0.069820 -0.080230 3 C -0.054970 0.390404 8.618662 -2.096736 0.570075 -1.379632 4 C 0.054947 -0.668526 -2.096736 11.813221 -3.297931 0.311276 5 C 0.054987 0.069820 0.570075 -3.297931 13.146685 -2.099766 6 C -0.022502 -0.080230 -1.379632 0.311276 -2.099766 11.772059 7 C -0.007623 0.087534 -0.571305 0.094139 -2.924211 2.587597 8 C -0.163840 0.075291 0.769556 -1.345878 -0.253895 -1.352248 9 H -0.008449 -0.011233 -0.167124 -0.039129 -0.021986 0.060065 10 H 0.001528 -0.000517 0.032148 -0.046520 0.105851 0.054538 11 C -0.010722 -0.014025 -0.406529 0.828197 0.807140 -3.469660 12 C -0.001375 -0.000931 -0.029701 0.069608 -0.606837 0.131620 13 C -0.000164 -0.000036 0.006130 -0.014124 0.156244 -0.110985 14 C -0.000081 -0.000018 -0.005692 0.027255 0.016784 -0.383538 15 H 0.000000 0.000000 0.000005 -0.000005 0.000176 0.000558 16 H -0.000000 0.000000 -0.000126 0.000210 -0.002720 0.000344 17 H 0.000000 -0.000000 0.000038 0.000116 0.001087 0.001709 18 O -0.000002 0.000000 0.000470 -0.004451 -0.005330 0.023876 19 H 0.000026 -0.000002 0.005762 -0.014424 -0.007720 0.067739 20 H -0.000012 0.000007 0.000956 0.022594 0.005599 -0.057271 21 O -0.000100 -0.000030 0.004889 -0.019712 0.118473 -0.134255 22 H -0.000012 0.000001 -0.003814 0.008711 -0.014571 0.024108 23 H -0.000043 -0.000024 -0.001234 0.039023 0.051282 -0.263607 24 H 0.000159 -0.001020 0.022737 -0.014436 0.353463 -0.024619 25 O 0.002590 -0.008395 0.068947 0.252644 -0.129600 -0.106606 26 H 0.000955 0.033718 -0.155780 0.092394 0.053242 0.020763 27 H 0.401839 -0.048635 0.009735 0.014240 0.002149 0.000048 28 H 0.425858 -0.041773 -0.027071 -0.005305 0.003051 -0.003446 29 H 0.416212 -0.041536 -0.018517 0.002951 -0.002328 0.004172 7 8 9 10 11 12 1 C -0.007623 -0.163840 -0.008449 0.001528 -0.010722 -0.001375 2 O 0.087534 0.075291 -0.011233 -0.000517 -0.014025 -0.000931 3 C -0.571305 0.769556 -0.167124 0.032148 -0.406529 -0.029701 4 C 0.094139 -1.345878 -0.039129 -0.046520 0.828197 0.069608 5 C -2.924211 -0.253895 -0.021986 0.105851 0.807140 -0.606837 6 C 2.587597 -1.352248 0.060065 0.054538 -3.469660 0.131620 7 C 10.355229 -1.108721 0.044292 0.320071 -2.805095 0.727556 8 C -1.108721 7.888588 0.461571 -0.063434 1.122381 -0.061067 9 H 0.044292 0.461571 0.589630 -0.005811 0.012405 0.000655 10 H 0.320071 -0.063434 -0.005811 0.550644 -0.031404 -0.017560 11 C -2.805095 1.122381 0.012405 -0.031404 9.693759 -1.043963 12 C 0.727556 -0.061067 0.000655 -0.017560 -1.043963 6.695586 13 C -0.201296 0.058755 -0.000041 0.000350 0.810411 -0.861967 14 C 0.009780 0.017537 0.000013 -0.000636 -0.260786 0.425822 15 H -0.000069 -0.000006 -0.000000 -0.000000 -0.000627 0.005427 16 H 0.001535 0.000214 -0.000000 0.000001 0.010789 0.000811 17 H -0.000803 -0.000156 0.000000 -0.000000 -0.001941 -0.008782 18 O 0.012503 -0.000287 0.000000 0.000110 -0.126364 0.033418 19 H 0.039226 -0.001805 0.000016 0.000163 -0.105377 0.417904 20 H 0.005636 -0.001256 0.000001 0.000059 -0.081560 0.486140 21 O -0.250418 0.105666 0.000199 -0.003946 0.382676 -0.085049 22 H -0.004324 -0.016329 -0.000000 -0.001371 0.001589 0.045449 23 H -0.045258 0.007908 0.000029 -0.000467 0.553400 -0.063266 24 H 0.028068 -0.001214 0.000125 -0.000454 -0.033383 0.009668 25 O -0.035166 0.018321 -0.000094 0.000216 -0.000441 -0.000951 26 H -0.003097 -0.021820 -0.000104 -0.000009 0.001171 0.000040 27 H -0.002301 -0.008728 0.000166 -0.000001 0.000013 -0.000002 28 H 0.015289 0.007025 -0.001005 0.000048 -0.000698 0.000009 29 H -0.002390 0.014044 -0.000678 0.000036 0.000643 -0.000008 13 14 15 16 17 18 1 C -0.000164 -0.000081 0.000000 -0.000000 0.000000 -0.000002 2 O -0.000036 -0.000018 0.000000 0.000000 -0.000000 0.000000 3 C 0.006130 -0.005692 0.000005 -0.000126 0.000038 0.000470 4 C -0.014124 0.027255 -0.000005 0.000210 0.000116 -0.004451 5 C 0.156244 0.016784 0.000176 -0.002720 0.001087 -0.005330 6 C -0.110985 -0.383538 0.000558 0.000344 0.001709 0.023876 7 C -0.201296 0.009780 -0.000069 0.001535 -0.000803 0.012503 8 C 0.058755 0.017537 -0.000006 0.000214 -0.000156 -0.000287 9 H -0.000041 0.000013 -0.000000 -0.000000 0.000000 0.000000 10 H 0.000350 -0.000636 -0.000000 0.000001 -0.000000 0.000110 11 C 0.810411 -0.260786 -0.000627 0.010789 -0.001941 -0.126364 12 C -0.861967 0.425822 0.005427 0.000811 -0.008782 0.033418 13 C 6.562569 -1.027947 -0.078741 -0.023554 -0.000659 0.358320 14 C -1.027947 6.544858 0.452115 0.375661 0.370492 -0.040840 15 H -0.078741 0.452115 0.513036 -0.024181 -0.021494 0.005653 16 H -0.023554 0.375661 -0.024181 0.549406 -0.028142 0.002555 17 H -0.000659 0.370492 -0.021494 -0.028142 0.540442 0.000165 18 O 0.358320 -0.040840 0.005653 0.002555 0.000165 8.192446 19 H -0.030744 -0.022683 -0.000291 0.000961 0.000383 -0.003756 20 H -0.101458 0.046215 0.000276 -0.000767 0.000261 0.003398 21 O -0.010364 0.038651 0.000080 -0.000116 0.000014 -0.010978 22 H -0.047708 0.004176 0.000039 0.000007 -0.000022 0.027869 23 H 0.008594 0.022874 -0.000001 -0.000009 0.000063 0.001679 24 H -0.003294 0.000043 -0.000001 -0.000000 0.000002 0.000097 25 O 0.000236 -0.000111 -0.000000 0.000000 0.000000 -0.000001 26 H -0.000028 0.000005 0.000000 0.000000 0.000000 -0.000000 27 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 28 H -0.000009 0.000000 -0.000000 -0.000000 -0.000000 0.000000 29 H 0.000007 -0.000000 0.000000 0.000000 -0.000000 -0.000000 19 20 21 22 23 24 1 C 0.000026 -0.000012 -0.000100 -0.000012 -0.000043 0.000159 2 O -0.000002 0.000007 -0.000030 0.000001 -0.000024 -0.001020 3 C 0.005762 0.000956 0.004889 -0.003814 -0.001234 0.022737 4 C -0.014424 0.022594 -0.019712 0.008711 0.039023 -0.014436 5 C -0.007720 0.005599 0.118473 -0.014571 0.051282 0.353463 6 C 0.067739 -0.057271 -0.134255 0.024108 -0.263607 -0.024619 7 C 0.039226 0.005636 -0.250418 -0.004324 -0.045258 0.028068 8 C -0.001805 -0.001256 0.105666 -0.016329 0.007908 -0.001214 9 H 0.000016 0.000001 0.000199 -0.000000 0.000029 0.000125 10 H 0.000163 0.000059 -0.003946 -0.001371 -0.000467 -0.000454 11 C -0.105377 -0.081560 0.382676 0.001589 0.553400 -0.033383 12 C 0.417904 0.486140 -0.085049 0.045449 -0.063266 0.009668 13 C -0.030744 -0.101458 -0.010364 -0.047708 0.008594 -0.003294 14 C -0.022683 0.046215 0.038651 0.004176 0.022874 0.000043 15 H -0.000291 0.000276 0.000080 0.000039 -0.000001 -0.000001 16 H 0.000961 -0.000767 -0.000116 0.000007 -0.000009 -0.000000 17 H 0.000383 0.000261 0.000014 -0.000022 0.000063 0.000002 18 O -0.003756 0.003398 -0.010978 0.027869 0.001679 0.000097 19 H 0.535482 -0.032093 -0.001209 0.000164 0.007079 0.000097 20 H -0.032093 0.566400 0.011367 -0.000540 -0.000932 0.000903 21 O -0.001209 0.011367 8.037894 0.253619 -0.040238 0.000627 22 H 0.000164 -0.000540 0.253619 0.444378 -0.005488 -0.000084 23 H 0.007079 -0.000932 -0.040238 -0.005488 0.626426 0.003636 24 H 0.000097 0.000903 0.000627 -0.000084 0.003636 0.572890 25 O 0.000004 -0.000067 0.000003 -0.000001 -0.000099 -0.001390 26 H -0.000000 0.000001 0.000002 0.000000 0.000005 0.000013 27 H 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000001 28 H -0.000001 -0.000000 -0.000003 -0.000000 -0.000000 -0.000004 29 H 0.000000 0.000000 0.000001 -0.000000 0.000000 -0.000001 25 26 27 28 29 1 C 0.002590 0.000955 0.401839 0.425858 0.416212 2 O -0.008395 0.033718 -0.048635 -0.041773 -0.041536 3 C 0.068947 -0.155780 0.009735 -0.027071 -0.018517 4 C 0.252644 0.092394 0.014240 -0.005305 0.002951 5 C -0.129600 0.053242 0.002149 0.003051 -0.002328 6 C -0.106606 0.020763 0.000048 -0.003446 0.004172 7 C -0.035166 -0.003097 -0.002301 0.015289 -0.002390 8 C 0.018321 -0.021820 -0.008728 0.007025 0.014044 9 H -0.000094 -0.000104 0.000166 -0.001005 -0.000678 10 H 0.000216 -0.000009 -0.000001 0.000048 0.000036 11 C -0.000441 0.001171 0.000013 -0.000698 0.000643 12 C -0.000951 0.000040 -0.000002 0.000009 -0.000008 13 C 0.000236 -0.000028 -0.000000 -0.000009 0.000007 14 C -0.000111 0.000005 0.000000 0.000000 -0.000000 15 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 16 H 0.000000 0.000000 0.000000 -0.000000 0.000000 17 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 18 O -0.000001 -0.000000 0.000000 0.000000 -0.000000 19 H 0.000004 -0.000000 0.000000 -0.000001 0.000000 20 H -0.000067 0.000001 -0.000000 -0.000000 0.000000 21 O 0.000003 0.000002 0.000000 -0.000003 0.000001 22 H -0.000001 0.000000 0.000000 -0.000000 -0.000000 23 H -0.000099 0.000005 0.000000 -0.000000 0.000000 24 H -0.001390 0.000013 -0.000001 -0.000004 -0.000001 25 O 8.152956 0.264143 0.000015 0.000115 0.000178 26 H 0.264143 0.407267 0.000228 0.000007 -0.000024 27 H 0.000015 0.000228 0.547368 -0.027807 -0.026890 28 H 0.000115 0.000007 -0.027807 0.566419 -0.048441 29 H 0.000178 -0.000024 -0.026890 -0.048441 0.562242 Mulliken charges: 1 1 C -0.137827 2 O -0.567473 3 C 0.417715 4 C -0.064348 5 C -0.149209 6 C 0.427890 7 C -0.366374 8 C -0.146171 9 H 0.086487 10 H 0.106369 11 C 0.168001 12 C -0.268254 13 C 0.551503 14 C -0.609949 15 H 0.148054 16 H 0.137122 17 H 0.147228 18 O -0.470552 19 H 0.145100 20 H 0.126145 21 O -0.397743 22 H 0.284155 23 H 0.098666 24 H 0.087372 25 O -0.477446 26 H 0.306909 27 H 0.138566 28 H 0.137740 29 H 0.140326 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.278806 2 O -0.567473 3 C 0.417715 4 C -0.064348 5 C -0.061837 6 C 0.427890 7 C -0.260006 8 C -0.059685 11 C 0.266667 12 C 0.002991 13 C 0.551503 14 C -0.177545 18 O -0.470552 21 O -0.113587 25 O -0.170538 APT charges: 1 1 C 0.527919 2 O -0.927202 3 C 0.475003 4 C 0.461813 5 C -0.102450 6 C 0.012619 7 C -0.121996 8 C -0.057999 9 H 0.044583 10 H 0.071830 11 C 0.547304 12 C -0.184994 13 C 0.855838 14 C -0.144157 15 H 0.007828 16 H 0.023232 17 H 0.026384 18 O -0.737645 19 H 0.019244 20 H 0.010186 21 O -0.669308 22 H 0.344026 23 H -0.074319 24 H 0.048065 25 O -0.719586 26 H 0.322310 27 H -0.001017 28 H -0.029556 29 H -0.027957 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.469389 2 O -0.927202 3 C 0.475003 4 C 0.461813 5 C -0.054385 6 C 0.012619 7 C -0.050166 8 C -0.013417 11 C 0.472985 12 C -0.155564 13 C 0.855838 14 C -0.086713 18 O -0.737645 21 O -0.325282 25 O -0.397276 Electronic spatial extent (au): = 4674.2798 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7199 Y= 1.0126 Z= 3.1104 Tot= 3.6956 Quadrupole moment (field-independent basis, Debye-Ang): XX= -74.5069 YY= -91.4799 ZZ= -90.2219 XY= -13.2236 XZ= -3.8047 YZ= -1.9686 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.8960 YY= -6.0770 ZZ= -4.8190 XY= -13.2236 XZ= -3.8047 YZ= -1.9686 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 111.4162 YYY= -2.9072 ZZZ= 0.7190 XYY= 0.8591 XXY= 13.0328 XXZ= 49.5452 XZZ= -5.8526 YZZ= 0.9629 YYZ= 6.3902 XYZ= -3.5329 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4608.2261 YYYY= -774.8761 ZZZZ= -346.2519 XXXY= -115.5158 XXXZ= -76.2562 YYYX= 7.9786 YYYZ= -0.3119 ZZZX= 11.0685 ZZZY= 0.1264 XXYY= -888.7253 XXZZ= -869.6085 YYZZ= -192.5435 XXYZ= -7.6074 YYXZ= 15.7045 ZZXY= 3.8592 N-N= 9.765093757076D+02 E-N=-3.656425399429D+03 KE= 7.258676776850D+02 Exact polarizability: 200.481 -1.130 139.625 8.112 -4.065 108.118 Approx polarizability: 253.766 10.741 233.486 19.418 -12.314 171.257 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 --- -5.4137 -2.3699 -1.4948 -0.0010 -0.0008 -0.0005 Low frequencies --- 23.6975 46.9954 55.9093 Diagonal vibrational polarizability: 38.4975786 59.0683209 219.5343986 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 -- 23.6747 46.9941 55.9091 Red. masses -- 4.1483 4.2550 4.7969 Frc consts -- 0.0014 0.0055 0.0088 IR Inten -- 3.9230 1.8174 1.1820 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.01 -0.17 -0.07 0.06 0.23 -0.01 0.13 0.15 2 8 0.01 0.02 -0.03 -0.03 0.01 0.05 -0.02 0.04 -0.02 3 6 0.01 -0.01 -0.02 -0.02 -0.01 -0.03 -0.01 -0.01 -0.05 4 6 -0.04 0.02 0.10 -0.01 -0.00 -0.02 -0.05 -0.02 -0.02 5 6 -0.04 -0.00 0.12 -0.01 -0.01 -0.06 -0.04 -0.07 -0.01 6 6 0.00 -0.04 0.04 0.00 -0.02 -0.12 0.00 -0.10 -0.04 7 6 0.05 -0.06 -0.07 0.00 -0.04 -0.16 0.05 -0.09 -0.09 8 6 0.05 -0.04 -0.10 -0.01 -0.03 -0.11 0.04 -0.05 -0.10 9 1 0.08 -0.06 -0.18 -0.01 -0.04 -0.13 0.08 -0.04 -0.13 10 1 0.08 -0.09 -0.13 0.01 -0.05 -0.20 0.08 -0.11 -0.11 11 6 0.00 -0.07 0.04 -0.01 -0.01 -0.09 -0.00 -0.10 0.01 12 6 -0.01 0.05 -0.03 0.06 -0.01 -0.04 0.05 0.01 -0.02 13 6 -0.00 0.04 -0.06 0.05 -0.01 0.07 0.05 0.09 -0.03 14 6 -0.01 0.18 -0.19 0.14 0.15 0.00 0.08 -0.05 0.14 15 1 -0.01 0.18 -0.18 0.13 0.12 0.16 0.06 0.07 0.02 16 1 -0.03 0.32 -0.17 0.26 0.35 -0.01 0.00 -0.34 0.12 17 1 0.00 0.14 -0.34 0.10 0.10 -0.21 0.19 0.00 0.41 18 8 0.00 -0.06 0.02 -0.03 -0.13 0.22 0.03 0.27 -0.15 19 1 -0.03 0.12 0.02 0.11 -0.02 -0.05 0.03 0.06 0.01 20 1 -0.00 0.06 -0.11 0.08 -0.02 -0.05 0.10 0.01 -0.09 21 8 0.00 -0.08 0.17 -0.03 -0.00 -0.10 -0.04 -0.11 0.14 22 1 0.00 -0.09 0.16 -0.05 0.00 0.04 -0.02 -0.09 0.03 23 1 0.01 -0.16 -0.02 -0.03 0.01 -0.07 -0.03 -0.19 -0.04 24 1 -0.07 0.02 0.20 -0.01 0.00 -0.03 -0.08 -0.07 0.03 25 8 -0.08 0.06 0.18 -0.02 0.02 0.05 -0.10 0.01 0.03 26 1 -0.07 0.07 0.15 -0.03 0.03 0.10 -0.10 0.05 0.05 27 1 0.05 0.01 -0.18 -0.09 0.09 0.34 -0.05 0.19 0.22 28 1 0.11 -0.12 -0.19 -0.21 0.11 0.20 -0.11 0.19 0.14 29 1 0.05 0.06 -0.26 0.05 0.02 0.28 0.11 0.07 0.21 4 5 6 A A A Frequencies -- 76.9786 83.1362 111.5262 Red. masses -- 3.0300 3.4918 1.1181 Frc consts -- 0.0106 0.0142 0.0082 IR Inten -- 1.9444 3.8189 0.1220 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 0.08 0.02 -0.05 -0.16 0.01 0.01 0.00 2 8 0.03 -0.06 -0.05 -0.07 0.07 0.23 0.00 0.00 -0.01 3 6 0.02 -0.02 -0.04 -0.04 0.03 0.11 0.00 -0.00 -0.00 4 6 0.04 0.01 -0.00 -0.02 -0.00 0.00 -0.00 -0.00 0.00 5 6 0.03 0.05 0.01 0.00 -0.04 -0.10 -0.01 -0.01 0.01 6 6 0.01 0.05 -0.02 0.00 -0.03 -0.09 -0.00 -0.01 0.01 7 6 -0.01 0.03 -0.06 -0.02 -0.01 -0.01 0.00 -0.01 0.01 8 6 -0.00 -0.01 -0.07 -0.04 0.03 0.09 0.01 -0.00 0.01 9 1 -0.02 -0.03 -0.10 -0.05 0.05 0.17 0.01 -0.00 0.00 10 1 -0.03 0.03 -0.08 -0.02 -0.00 0.01 0.01 -0.01 0.02 11 6 0.00 0.05 -0.02 0.01 -0.03 -0.10 0.00 -0.01 0.01 12 6 -0.01 0.20 -0.12 0.06 0.09 -0.14 -0.00 -0.03 0.02 13 6 -0.03 -0.02 -0.02 0.04 0.02 -0.00 0.00 -0.00 0.00 14 6 -0.10 -0.15 0.05 0.09 -0.03 0.10 0.00 -0.01 0.02 15 1 -0.06 -0.35 0.15 0.10 -0.10 0.22 0.04 -0.37 0.40 16 1 0.03 -0.07 0.02 0.23 -0.02 0.06 0.37 0.45 -0.04 17 1 -0.32 -0.12 0.01 -0.01 -0.02 0.08 -0.43 -0.04 -0.40 18 8 0.01 -0.09 0.02 -0.01 0.01 0.03 0.00 0.06 -0.04 19 1 0.10 0.43 -0.01 0.14 0.22 -0.08 -0.02 -0.05 0.01 20 1 -0.13 0.28 -0.35 0.03 0.12 -0.29 0.00 -0.03 0.05 21 8 0.00 0.03 0.16 -0.02 -0.04 0.03 -0.00 -0.00 -0.01 22 1 0.00 0.01 0.14 -0.02 -0.04 0.04 0.00 0.00 -0.04 23 1 0.02 -0.07 -0.10 0.01 -0.11 -0.15 0.00 0.01 0.02 24 1 0.04 0.07 0.04 0.02 -0.06 -0.18 -0.01 -0.01 0.01 25 8 0.06 0.01 0.03 -0.02 -0.00 0.00 -0.01 -0.00 -0.00 26 1 0.06 -0.02 0.03 -0.03 0.01 0.05 -0.01 0.00 -0.01 27 1 -0.03 -0.07 0.12 0.02 -0.05 -0.19 0.01 0.02 -0.01 28 1 -0.11 0.03 0.08 0.16 -0.31 -0.21 0.01 0.03 0.01 29 1 -0.00 -0.10 0.14 -0.08 0.14 -0.39 0.01 0.00 0.01 7 8 9 A A A Frequencies -- 157.1870 178.5837 211.2047 Red. masses -- 3.5380 3.9609 5.0917 Frc consts -- 0.0515 0.0744 0.1338 IR Inten -- 2.0459 2.9840 7.0995 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.01 0.22 0.20 -0.01 0.01 0.07 -0.03 2 8 -0.04 0.05 0.22 0.02 0.06 0.04 -0.06 0.01 -0.04 3 6 0.00 0.01 -0.01 0.05 -0.07 0.02 -0.05 -0.04 -0.01 4 6 0.03 -0.00 -0.06 0.02 -0.09 0.02 -0.05 -0.05 -0.03 5 6 0.01 0.03 -0.02 0.02 -0.07 0.07 -0.01 -0.09 -0.12 6 6 0.00 0.03 -0.02 0.01 -0.07 0.06 -0.01 -0.07 -0.06 7 6 0.03 -0.02 -0.16 0.04 -0.09 -0.01 -0.04 -0.05 0.03 8 6 0.02 -0.03 -0.15 0.06 -0.09 -0.02 -0.04 -0.04 0.04 9 1 0.02 -0.05 -0.20 0.08 -0.10 -0.06 -0.04 -0.01 0.10 10 1 0.03 -0.03 -0.23 0.06 -0.10 -0.04 -0.07 -0.02 0.10 11 6 -0.02 0.03 0.10 -0.01 0.04 -0.01 0.00 0.07 0.03 12 6 -0.01 -0.04 0.15 -0.06 0.09 -0.06 0.13 0.10 0.12 13 6 -0.00 -0.01 0.04 -0.08 0.03 -0.01 0.16 0.01 0.05 14 6 -0.11 -0.01 -0.05 -0.08 0.00 0.02 -0.07 -0.06 -0.09 15 1 -0.09 -0.08 -0.11 -0.08 -0.00 0.01 -0.02 -0.20 -0.26 16 1 -0.17 0.08 -0.03 -0.09 -0.05 0.02 -0.22 0.01 -0.04 17 1 -0.16 -0.02 -0.12 -0.09 0.02 0.08 -0.16 -0.05 -0.10 18 8 0.07 0.01 -0.03 -0.11 -0.01 0.04 0.31 -0.05 -0.00 19 1 -0.06 -0.13 0.10 -0.05 0.17 -0.01 0.17 0.11 0.11 20 1 -0.01 -0.06 0.25 -0.10 0.11 -0.13 0.12 0.11 0.07 21 8 -0.00 0.03 0.09 -0.12 0.09 -0.11 -0.15 0.13 -0.03 22 1 0.00 0.03 0.07 -0.12 0.17 -0.07 -0.17 0.27 0.04 23 1 -0.09 0.05 0.13 0.11 0.10 -0.01 -0.01 0.16 0.09 24 1 0.01 0.04 0.01 0.02 -0.06 0.08 -0.02 -0.11 -0.16 25 8 0.06 -0.03 -0.13 0.03 -0.11 -0.03 -0.09 -0.01 0.10 26 1 0.05 -0.03 -0.10 0.03 -0.12 -0.03 -0.09 0.01 0.12 27 1 -0.08 0.03 0.32 0.13 0.41 0.06 0.03 0.07 -0.26 28 1 -0.16 -0.40 -0.16 0.26 0.06 -0.05 0.18 0.22 0.08 29 1 0.17 0.20 -0.27 0.43 0.25 -0.07 -0.12 -0.03 0.10 10 11 12 A A A Frequencies -- 235.0218 236.2648 255.1886 Red. masses -- 4.0758 1.3199 4.4222 Frc consts -- 0.1326 0.0434 0.1697 IR Inten -- 1.6595 0.4688 1.6239 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.07 0.01 -0.00 -0.01 -0.01 0.02 0.17 -0.05 2 8 -0.01 -0.01 -0.02 0.01 -0.02 -0.05 -0.14 0.00 -0.08 3 6 -0.02 0.04 0.04 0.01 -0.01 -0.04 -0.13 -0.06 0.03 4 6 -0.06 0.03 0.09 0.01 -0.01 -0.03 -0.06 -0.00 0.06 5 6 -0.08 0.01 0.26 0.01 -0.03 -0.07 -0.07 0.13 0.10 6 6 -0.00 -0.04 0.14 0.00 -0.00 0.01 -0.06 0.09 -0.00 7 6 0.03 -0.07 0.02 -0.01 0.02 0.09 -0.13 0.04 -0.03 8 6 0.03 -0.00 0.01 -0.00 0.01 0.02 -0.14 -0.05 0.03 9 1 0.08 -0.00 -0.09 -0.00 0.01 0.03 -0.16 -0.08 -0.01 10 1 0.09 -0.12 -0.10 -0.03 0.04 0.16 -0.20 0.06 -0.12 11 6 0.05 0.01 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.03 12 6 0.06 0.09 -0.06 0.00 0.00 -0.00 0.04 -0.02 -0.01 13 6 0.08 0.01 -0.02 0.00 0.00 -0.00 0.07 -0.02 -0.01 14 6 0.08 -0.02 -0.00 0.00 -0.00 0.00 0.11 -0.01 -0.01 15 1 0.08 -0.02 0.01 0.00 -0.00 0.00 0.10 0.04 0.04 16 1 0.10 -0.05 -0.01 0.00 -0.00 -0.00 0.15 -0.01 -0.02 17 1 0.07 -0.01 0.03 0.00 -0.00 0.00 0.14 -0.01 -0.02 18 8 0.10 -0.04 0.00 0.00 -0.00 0.00 0.09 -0.02 -0.03 19 1 0.11 0.22 0.00 0.00 0.01 0.00 0.07 -0.05 -0.03 20 1 0.04 0.12 -0.20 0.00 0.00 -0.01 0.05 -0.03 0.00 21 8 -0.01 0.05 -0.10 -0.00 0.00 -0.01 0.10 -0.04 0.05 22 1 -0.01 0.10 -0.09 -0.00 0.01 -0.00 0.11 -0.13 0.02 23 1 0.16 0.05 -0.02 0.01 0.01 0.00 -0.09 -0.05 -0.05 24 1 -0.13 0.00 0.32 0.02 -0.04 -0.10 -0.05 0.16 0.14 25 8 -0.14 0.00 -0.20 -0.02 0.03 0.06 0.18 -0.15 0.01 26 1 -0.10 0.10 -0.30 -0.02 0.04 0.06 0.15 -0.37 0.04 27 1 -0.12 -0.08 0.29 -0.11 0.15 0.54 -0.08 0.39 0.10 28 1 -0.32 -0.22 -0.12 -0.35 -0.36 -0.24 -0.01 0.03 -0.11 29 1 0.05 0.03 -0.12 0.43 0.20 -0.25 0.30 0.21 -0.10 13 14 15 A A A Frequencies -- 320.0403 343.3074 353.7648 Red. masses -- 4.6731 4.3818 4.2505 Frc consts -- 0.2820 0.3043 0.3134 IR Inten -- 3.3197 0.4957 1.2902 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.01 -0.07 0.03 -0.01 -0.27 0.03 -0.06 2 8 -0.06 0.01 0.02 -0.09 0.05 0.10 -0.06 0.16 -0.06 3 6 -0.03 -0.05 -0.04 -0.02 -0.08 -0.16 -0.03 0.06 -0.02 4 6 -0.03 -0.05 -0.04 -0.00 -0.06 -0.13 -0.00 0.04 -0.01 5 6 -0.01 -0.04 -0.03 0.00 -0.04 -0.05 0.00 -0.03 -0.00 6 6 0.01 -0.01 0.04 0.01 0.03 0.17 0.07 -0.09 0.05 7 6 -0.01 -0.03 0.03 -0.03 -0.01 0.13 0.11 -0.06 0.05 8 6 -0.01 -0.06 -0.04 0.02 -0.10 -0.14 0.11 0.01 0.00 9 1 0.01 -0.06 -0.04 0.05 -0.09 -0.17 0.17 0.05 -0.01 10 1 -0.03 -0.02 0.04 -0.08 0.03 0.23 0.15 -0.09 0.07 11 6 0.05 -0.02 -0.00 0.06 0.10 0.10 0.04 -0.07 0.03 12 6 0.01 0.08 -0.00 -0.05 0.04 -0.00 0.01 0.01 -0.01 13 6 -0.02 0.12 0.09 -0.02 -0.07 -0.09 -0.01 0.02 0.01 14 6 -0.21 0.05 0.04 0.19 -0.01 0.01 -0.05 -0.00 -0.00 15 1 -0.16 -0.12 -0.13 0.13 0.16 0.22 -0.03 -0.05 -0.05 16 1 -0.36 0.08 0.08 0.38 -0.08 -0.06 -0.09 0.00 0.01 17 1 -0.35 0.08 0.07 0.31 -0.03 0.01 -0.09 0.01 0.01 18 8 0.03 0.08 0.10 -0.04 -0.07 -0.08 -0.03 0.01 0.02 19 1 0.06 0.25 0.08 -0.09 0.08 0.03 0.00 0.09 0.04 20 1 0.07 0.10 -0.20 -0.17 0.08 0.00 0.02 0.02 -0.09 21 8 0.34 -0.08 -0.14 0.09 0.12 0.04 -0.09 -0.02 -0.05 22 1 0.34 -0.32 -0.11 0.11 0.08 -0.05 -0.10 0.10 -0.03 23 1 0.04 -0.02 0.00 0.16 0.14 0.09 0.13 -0.02 0.03 24 1 -0.02 -0.05 -0.04 -0.03 -0.06 -0.04 -0.09 -0.10 -0.02 25 8 -0.07 -0.02 0.02 -0.06 -0.01 0.05 0.24 -0.07 0.08 26 1 -0.06 0.00 0.02 -0.06 0.02 0.08 0.20 -0.31 0.15 27 1 -0.03 0.02 -0.09 -0.03 -0.03 -0.22 -0.19 -0.18 0.01 28 1 0.03 0.05 0.02 0.09 0.10 0.07 -0.40 0.06 -0.10 29 1 -0.08 0.01 0.01 -0.25 0.00 0.03 -0.41 0.06 -0.09 16 17 18 A A A Frequencies -- 412.0297 425.8127 454.0686 Red. masses -- 4.5235 1.1759 1.9198 Frc consts -- 0.4525 0.1256 0.2332 IR Inten -- 7.9357 84.3345 4.6105 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.03 -0.04 -0.01 0.00 -0.01 0.02 -0.01 0.00 2 8 -0.03 0.00 -0.12 -0.00 0.00 -0.02 0.02 -0.02 -0.03 3 6 -0.07 0.03 0.22 -0.00 -0.01 -0.01 -0.02 0.04 0.10 4 6 -0.03 -0.01 0.13 0.00 -0.01 -0.01 -0.02 0.03 0.07 5 6 0.05 -0.08 -0.12 0.00 -0.00 0.02 0.00 -0.02 -0.08 6 6 0.09 -0.05 -0.08 0.02 -0.01 -0.03 -0.02 0.00 0.01 7 6 0.06 -0.11 -0.13 0.01 -0.02 -0.03 -0.00 0.01 -0.01 8 6 0.01 -0.05 0.10 -0.00 0.00 0.05 0.00 0.01 -0.04 9 1 0.04 -0.06 0.03 -0.01 0.02 0.10 0.03 -0.04 -0.18 10 1 0.06 -0.13 -0.26 0.01 -0.02 -0.03 0.02 -0.00 -0.03 11 6 0.09 0.14 0.03 0.02 0.02 -0.00 -0.04 -0.03 0.08 12 6 -0.01 0.01 0.04 0.00 -0.00 0.00 -0.03 0.03 0.06 13 6 -0.04 -0.01 -0.05 -0.00 0.00 -0.01 -0.03 -0.13 0.08 14 6 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.04 0.02 -0.00 15 1 0.00 0.02 0.06 -0.00 -0.01 0.00 -0.00 0.21 0.00 16 1 0.08 -0.05 -0.03 0.00 -0.01 -0.00 -0.01 0.14 0.03 17 1 0.03 -0.01 0.02 -0.01 0.00 0.01 0.23 -0.06 -0.18 18 8 -0.10 -0.02 -0.01 -0.02 -0.00 0.00 0.01 0.02 -0.06 19 1 -0.12 -0.19 -0.06 -0.02 -0.06 -0.03 0.19 0.47 0.26 20 1 -0.06 -0.02 0.29 0.00 -0.02 0.07 -0.24 0.19 -0.39 21 8 0.14 0.15 0.10 0.02 0.03 0.02 0.01 -0.02 -0.05 22 1 0.14 0.06 0.07 0.02 0.01 0.01 0.02 -0.03 -0.13 23 1 0.08 0.15 0.04 0.01 0.02 -0.00 -0.07 0.03 0.12 24 1 0.07 -0.15 -0.29 -0.02 0.02 0.10 0.04 -0.07 -0.23 25 8 -0.07 -0.03 0.01 -0.00 -0.02 -0.06 0.02 -0.01 -0.03 26 1 0.02 -0.11 -0.47 -0.19 0.30 0.91 -0.03 0.05 0.25 27 1 -0.09 0.03 0.09 -0.01 -0.00 0.01 0.01 -0.00 0.01 28 1 -0.19 0.03 -0.07 -0.03 -0.01 -0.02 0.00 -0.00 0.00 29 1 0.00 0.02 -0.03 -0.01 0.01 -0.02 0.04 -0.02 0.01 19 20 21 A A A Frequencies -- 467.0470 502.9496 509.9293 Red. masses -- 2.5312 4.3484 4.1431 Frc consts -- 0.3253 0.6481 0.6347 IR Inten -- 1.1770 22.9157 3.7084 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.00 0.02 0.02 0.00 0.07 -0.02 0.02 2 8 0.00 0.02 0.01 -0.14 -0.13 0.02 -0.09 -0.14 -0.00 3 6 0.03 -0.04 -0.10 -0.11 -0.01 -0.04 -0.10 0.06 -0.01 4 6 0.03 -0.07 -0.15 0.03 0.13 -0.01 0.02 0.13 -0.10 5 6 -0.01 0.02 0.09 0.04 0.02 0.03 -0.01 -0.03 -0.03 6 6 0.02 -0.02 -0.07 0.10 -0.04 0.03 0.02 -0.09 0.04 7 6 0.03 -0.04 -0.12 -0.03 -0.09 0.08 0.01 -0.14 -0.07 8 6 -0.03 0.04 0.18 -0.04 -0.05 -0.03 -0.06 0.06 0.06 9 1 -0.10 0.15 0.51 0.08 0.01 -0.07 0.06 0.17 0.15 10 1 0.04 -0.05 -0.13 -0.09 -0.06 0.10 0.05 -0.18 -0.13 11 6 -0.00 0.02 0.03 0.13 0.00 -0.05 -0.00 -0.05 0.14 12 6 -0.01 0.02 0.04 0.13 -0.07 -0.04 -0.08 0.06 0.05 13 6 -0.02 -0.10 0.06 0.06 -0.12 0.10 -0.05 0.13 -0.12 14 6 0.02 0.00 -0.01 -0.03 -0.06 -0.08 0.01 0.04 0.05 15 1 -0.01 0.13 -0.04 0.01 -0.10 -0.37 -0.00 0.01 0.29 16 1 -0.04 0.12 0.02 -0.32 0.16 0.03 0.27 -0.19 -0.05 17 1 0.16 -0.05 -0.15 0.01 -0.11 -0.26 -0.08 0.10 0.26 18 8 -0.03 0.03 -0.04 -0.15 0.12 0.04 0.06 -0.10 -0.01 19 1 0.16 0.25 0.14 0.33 -0.01 -0.06 -0.33 0.10 0.14 20 1 -0.17 0.12 -0.19 -0.01 -0.01 -0.09 0.02 0.03 0.03 21 8 0.03 0.02 -0.00 -0.03 0.04 0.06 0.01 -0.04 -0.07 22 1 0.04 -0.00 -0.10 -0.02 0.16 -0.03 0.00 -0.02 -0.05 23 1 -0.06 0.04 0.06 0.20 -0.01 -0.08 0.02 0.01 0.17 24 1 -0.07 0.13 0.39 -0.07 -0.07 -0.00 -0.17 -0.11 0.01 25 8 -0.02 0.00 0.06 0.05 0.16 -0.05 0.12 0.16 -0.00 26 1 0.04 -0.08 -0.25 0.06 0.14 -0.06 0.10 0.04 0.03 27 1 -0.01 -0.01 0.04 -0.05 0.22 -0.09 -0.01 0.20 -0.03 28 1 -0.04 -0.02 -0.02 0.17 -0.01 0.05 0.19 -0.04 0.05 29 1 -0.02 0.03 -0.03 0.16 -0.01 0.04 0.23 -0.04 0.04 22 23 24 A A A Frequencies -- 580.2745 587.0915 602.7592 Red. masses -- 1.1102 3.9114 3.8382 Frc consts -- 0.2202 0.7943 0.8216 IR Inten -- 117.5764 13.5115 16.4229 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.00 -0.06 0.05 -0.03 -0.10 0.09 -0.05 2 8 -0.00 0.01 0.00 0.01 0.06 -0.01 -0.05 0.03 -0.03 3 6 0.00 -0.00 -0.01 0.03 -0.03 -0.00 0.02 -0.13 0.07 4 6 0.02 0.01 0.01 0.13 0.03 0.05 0.16 -0.06 0.03 5 6 0.02 -0.01 0.02 0.14 -0.12 0.08 0.20 0.07 0.00 6 6 -0.00 -0.01 -0.01 -0.02 -0.07 -0.02 0.07 0.13 0.01 7 6 -0.01 -0.02 0.01 -0.11 -0.11 0.05 -0.04 0.05 -0.05 8 6 -0.01 -0.01 -0.00 -0.08 -0.05 -0.03 -0.04 -0.16 0.05 9 1 -0.00 -0.00 0.00 -0.08 -0.05 -0.03 -0.16 -0.24 0.04 10 1 -0.01 -0.01 0.02 -0.09 -0.11 0.09 -0.21 0.12 -0.15 11 6 -0.01 0.01 -0.02 -0.07 0.05 -0.14 0.03 -0.09 0.11 12 6 -0.01 -0.02 -0.00 -0.09 -0.01 -0.06 0.02 -0.01 0.05 13 6 -0.02 -0.01 0.01 -0.09 -0.06 0.09 0.02 0.06 -0.06 14 6 -0.01 0.01 0.01 -0.07 0.10 0.11 0.02 -0.02 -0.03 15 1 -0.02 0.05 0.03 -0.12 0.32 0.20 0.04 -0.13 -0.00 16 1 0.01 0.02 0.01 -0.04 0.20 0.12 0.07 -0.13 -0.06 17 1 0.03 -0.00 -0.01 0.15 0.02 -0.05 -0.10 0.03 0.11 18 8 0.01 0.01 -0.03 0.14 -0.04 -0.07 -0.04 -0.01 0.02 19 1 0.03 0.03 0.01 0.04 -0.20 -0.20 -0.09 0.21 0.20 20 1 -0.04 -0.00 -0.04 -0.08 -0.04 0.13 0.04 0.03 -0.16 21 8 0.02 0.01 -0.04 0.01 -0.00 0.06 -0.08 -0.10 -0.06 22 1 -0.16 -0.09 0.97 0.10 -0.06 -0.42 -0.10 0.06 0.01 23 1 -0.02 0.03 -0.01 -0.04 -0.05 -0.20 -0.04 -0.05 0.15 24 1 0.01 -0.02 0.02 0.15 -0.11 0.08 0.36 0.17 0.01 25 8 0.01 0.02 -0.01 0.05 0.11 -0.04 -0.07 0.08 -0.03 26 1 0.01 0.03 -0.01 0.07 0.21 -0.08 -0.02 0.37 -0.10 27 1 -0.00 -0.00 -0.00 -0.03 -0.04 0.00 -0.08 0.03 -0.02 28 1 -0.01 0.01 -0.00 -0.11 0.06 -0.04 -0.14 0.08 -0.06 29 1 -0.01 0.01 -0.00 -0.12 0.06 -0.04 -0.13 0.08 -0.05 25 26 27 A A A Frequencies -- 626.3062 643.2899 739.6870 Red. masses -- 5.1684 3.6947 3.3630 Frc consts -- 1.1945 0.9008 1.0841 IR Inten -- 9.0001 4.3242 0.2295 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 -0.00 0.01 -0.00 -0.00 -0.01 0.00 -0.01 2 8 -0.14 -0.12 0.01 0.02 -0.00 -0.03 -0.02 -0.03 -0.03 3 6 -0.06 -0.06 -0.01 -0.02 0.04 0.13 -0.05 0.08 0.26 4 6 -0.07 -0.00 0.00 0.04 -0.07 -0.21 0.06 -0.08 -0.24 5 6 -0.04 0.18 -0.06 0.01 -0.02 -0.06 -0.01 0.01 0.07 6 6 0.15 0.09 -0.03 -0.07 0.11 0.32 0.02 -0.05 -0.16 7 6 0.21 0.12 0.02 0.00 -0.02 -0.10 0.01 0.04 0.13 8 6 0.19 -0.10 0.07 -0.03 0.03 0.06 0.05 -0.03 -0.08 9 1 0.21 -0.07 0.08 0.02 -0.06 -0.22 0.15 -0.15 -0.48 10 1 0.09 0.18 0.00 0.10 -0.18 -0.64 0.03 0.03 0.15 11 6 0.11 -0.04 -0.06 0.00 -0.00 -0.05 -0.04 0.02 -0.02 12 6 -0.06 -0.03 -0.07 -0.02 -0.04 -0.11 0.01 0.02 0.04 13 6 -0.12 -0.05 0.06 0.03 -0.03 0.06 -0.01 0.00 -0.01 14 6 -0.11 0.13 0.15 -0.00 -0.00 0.01 0.00 -0.01 -0.01 15 1 -0.18 0.36 0.29 0.00 0.01 -0.09 0.00 -0.00 0.02 16 1 -0.03 0.19 0.13 -0.12 0.10 0.06 0.04 -0.03 -0.03 17 1 0.08 0.07 0.02 0.03 -0.03 -0.09 0.01 -0.00 0.01 18 8 0.12 -0.06 -0.09 0.04 0.03 0.01 -0.01 -0.00 -0.00 19 1 -0.00 -0.10 -0.12 0.07 -0.16 -0.19 0.01 0.02 0.03 20 1 -0.08 -0.04 0.03 0.03 -0.08 0.01 -0.01 0.03 0.03 21 8 -0.07 -0.01 0.01 -0.02 -0.01 0.01 0.01 0.00 -0.00 22 1 -0.07 0.18 0.01 -0.04 0.03 0.09 0.01 -0.07 -0.02 23 1 0.19 -0.08 -0.11 0.19 -0.06 -0.13 -0.14 0.01 0.00 24 1 -0.03 0.19 -0.06 0.04 -0.06 -0.18 -0.12 0.21 0.63 25 8 -0.07 -0.04 -0.01 -0.01 0.01 0.05 -0.00 0.02 0.03 26 1 -0.06 -0.01 -0.02 -0.03 0.04 0.13 0.00 0.03 0.02 27 1 -0.08 0.18 -0.07 0.01 -0.01 0.01 -0.02 0.04 -0.02 28 1 0.11 -0.02 0.03 -0.02 0.01 -0.01 0.00 0.02 -0.00 29 1 0.11 -0.03 0.03 0.01 -0.01 0.01 0.03 -0.01 0.01 28 29 30 A A A Frequencies -- 753.0758 776.3710 814.2412 Red. masses -- 4.1274 5.3480 1.5224 Frc consts -- 1.3791 1.8992 0.5947 IR Inten -- 2.4247 33.3116 43.7727 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 0.03 -0.07 0.05 -0.03 0.00 -0.00 -0.00 2 8 0.13 0.11 -0.01 -0.15 -0.13 0.01 0.01 -0.00 -0.02 3 6 -0.03 0.03 0.03 0.03 0.11 -0.03 -0.02 0.03 0.09 4 6 -0.04 0.01 -0.06 0.10 -0.09 0.05 0.01 -0.01 -0.02 5 6 -0.05 0.06 -0.01 0.19 -0.16 0.09 0.01 0.01 0.00 6 6 0.09 -0.00 -0.02 -0.00 -0.00 0.01 0.01 0.01 0.04 7 6 -0.16 -0.06 0.01 0.02 0.11 -0.04 0.00 -0.02 -0.07 8 6 -0.16 0.01 -0.06 -0.08 0.34 -0.12 0.01 -0.02 -0.13 9 1 -0.18 -0.02 -0.10 -0.02 0.40 -0.12 -0.16 0.22 0.66 10 1 -0.29 0.00 -0.01 0.24 0.02 0.04 -0.14 0.17 0.55 11 6 0.25 -0.08 0.06 0.08 -0.02 0.02 0.02 -0.01 0.03 12 6 0.14 -0.08 0.00 0.07 -0.05 0.01 -0.06 0.01 -0.05 13 6 -0.05 -0.02 -0.06 -0.01 -0.01 -0.03 0.01 0.00 0.02 14 6 -0.11 0.12 0.09 -0.04 0.05 0.03 0.02 -0.02 0.00 15 1 -0.13 0.14 0.24 -0.05 0.04 0.10 0.03 -0.01 -0.09 16 1 -0.00 0.01 0.05 0.01 -0.02 0.01 -0.07 0.07 0.04 17 1 -0.13 0.14 0.19 -0.08 0.07 0.11 0.05 -0.05 -0.09 18 8 -0.02 -0.06 -0.07 -0.01 -0.03 -0.03 0.02 0.02 0.02 19 1 0.17 0.10 0.10 0.11 0.06 0.06 -0.15 -0.05 -0.06 20 1 0.07 -0.02 -0.18 0.04 -0.01 -0.12 -0.03 -0.02 0.05 21 8 -0.02 0.02 0.01 -0.01 -0.00 0.00 -0.00 -0.01 -0.01 22 1 -0.03 0.35 0.03 -0.02 0.13 0.01 -0.01 0.04 0.03 23 1 0.31 -0.02 0.08 0.09 0.01 0.04 0.11 -0.03 -0.00 24 1 -0.16 0.04 0.08 0.36 -0.07 0.09 -0.01 0.02 0.05 25 8 -0.02 -0.04 0.01 -0.08 -0.16 0.04 -0.01 -0.01 0.00 26 1 -0.03 -0.10 0.03 -0.05 0.01 -0.01 -0.01 0.00 0.02 27 1 0.13 -0.21 0.09 -0.16 0.30 -0.12 -0.00 0.00 0.03 28 1 -0.06 -0.02 -0.01 0.10 0.02 0.02 -0.00 -0.01 -0.01 29 1 -0.05 -0.02 -0.00 0.10 0.02 0.01 0.01 0.00 -0.01 31 32 33 A A A Frequencies -- 832.3399 856.2945 892.3255 Red. masses -- 2.0667 2.4460 1.6929 Frc consts -- 0.8436 1.0567 0.7942 IR Inten -- 11.6073 3.2411 17.3245 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 2 8 0.01 0.01 0.00 -0.01 -0.01 -0.01 -0.00 -0.00 0.00 3 6 -0.00 0.01 -0.03 0.00 -0.00 0.04 0.01 -0.01 -0.00 4 6 -0.00 0.00 0.01 0.01 -0.02 -0.04 -0.02 0.02 0.08 5 6 0.02 0.02 -0.01 -0.03 0.01 0.07 0.02 -0.07 -0.16 6 6 0.06 -0.00 -0.02 -0.05 0.01 0.06 -0.04 0.02 0.08 7 6 -0.03 -0.01 0.02 0.02 0.01 -0.02 0.01 0.01 -0.03 8 6 -0.05 0.05 0.01 0.05 -0.04 -0.04 0.01 -0.01 0.01 9 1 0.01 -0.01 -0.23 -0.06 0.07 0.36 -0.02 -0.01 0.05 10 1 -0.03 -0.03 -0.13 0.03 0.02 0.06 0.01 0.03 0.06 11 6 0.09 -0.01 0.02 -0.05 0.03 -0.07 -0.03 0.01 -0.00 12 6 -0.02 0.20 0.02 0.21 0.11 0.13 0.08 0.02 0.01 13 6 -0.03 -0.01 0.04 -0.06 -0.02 -0.04 -0.01 -0.01 -0.01 14 6 0.02 -0.09 -0.00 -0.07 0.00 -0.01 -0.02 0.01 0.00 15 1 -0.04 0.20 -0.04 -0.13 0.21 0.26 -0.04 0.06 0.07 16 1 -0.03 0.19 0.04 0.19 -0.06 -0.09 0.04 -0.01 -0.01 17 1 0.32 -0.21 -0.33 0.10 -0.01 0.03 0.02 0.00 0.01 18 8 -0.01 0.02 0.00 -0.07 -0.04 -0.05 -0.02 -0.01 -0.02 19 1 -0.33 -0.20 -0.13 0.34 -0.10 -0.04 0.15 -0.05 -0.05 20 1 0.11 0.07 0.51 0.31 0.06 0.20 0.13 -0.00 0.02 21 8 -0.02 -0.10 -0.05 -0.00 -0.05 -0.01 -0.00 -0.01 -0.01 22 1 -0.04 0.04 0.07 -0.00 -0.15 -0.01 -0.00 -0.05 0.01 23 1 0.15 -0.11 -0.04 -0.12 -0.01 -0.07 0.01 -0.01 -0.02 24 1 -0.00 0.04 0.08 0.09 -0.17 -0.44 -0.20 0.29 0.86 25 8 -0.02 -0.04 0.00 0.01 0.03 0.00 0.01 0.01 -0.02 26 1 -0.02 -0.02 -0.01 0.01 0.02 0.03 0.01 -0.01 -0.03 27 1 0.01 -0.02 -0.00 -0.01 0.02 0.01 -0.00 0.00 -0.00 28 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 29 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 34 35 36 A A A Frequencies -- 933.0249 945.4783 973.2346 Red. masses -- 2.2136 1.4768 2.3318 Frc consts -- 1.1354 0.7778 1.3013 IR Inten -- 13.0906 2.8269 14.9352 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.01 0.01 -0.01 0.00 -0.01 0.02 -0.01 2 8 -0.01 -0.02 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 3 6 0.04 -0.04 0.01 -0.01 0.01 -0.02 0.03 -0.03 0.02 4 6 -0.01 -0.03 -0.01 0.01 0.01 -0.01 -0.02 -0.02 0.00 5 6 -0.06 -0.07 0.05 0.02 0.04 0.00 -0.04 -0.08 0.02 6 6 -0.09 -0.03 -0.02 0.02 0.02 0.04 -0.03 -0.03 -0.01 7 6 0.03 0.10 -0.10 0.02 -0.08 -0.11 0.01 0.11 -0.03 8 6 -0.01 -0.01 0.07 -0.02 0.03 0.08 -0.02 -0.01 -0.00 9 1 -0.11 -0.26 -0.35 0.17 -0.10 -0.48 -0.21 -0.13 0.01 10 1 -0.03 0.22 0.38 -0.16 0.16 0.72 0.01 0.11 -0.06 11 6 -0.01 -0.06 0.11 -0.01 0.03 -0.04 0.09 -0.09 -0.04 12 6 0.07 0.01 -0.09 -0.01 -0.00 0.03 -0.05 -0.04 0.02 13 6 0.03 -0.00 -0.05 -0.02 -0.00 0.02 -0.10 0.07 0.09 14 6 -0.02 -0.01 0.09 -0.00 0.00 -0.05 -0.04 -0.09 -0.14 15 1 -0.03 0.12 -0.11 -0.00 -0.03 0.08 -0.13 0.18 0.32 16 1 -0.24 0.29 0.19 0.13 -0.14 -0.10 0.47 -0.26 -0.31 17 1 0.09 -0.10 -0.21 -0.03 0.04 0.10 0.28 -0.11 -0.01 18 8 -0.02 -0.03 -0.02 0.01 0.01 0.01 0.05 0.06 0.07 19 1 -0.21 -0.06 -0.06 0.15 0.00 -0.01 0.10 0.04 0.03 20 1 0.32 -0.09 -0.05 -0.09 0.03 0.02 0.02 -0.04 -0.11 21 8 0.02 0.06 -0.00 -0.01 -0.03 -0.00 0.02 0.05 0.02 22 1 0.02 0.03 0.02 -0.01 -0.03 -0.01 0.02 0.23 -0.01 23 1 0.02 0.02 0.14 0.01 -0.01 -0.07 0.23 -0.07 -0.07 24 1 -0.05 -0.15 -0.12 0.04 0.03 -0.05 -0.14 -0.13 0.03 25 8 0.04 0.07 -0.01 -0.02 -0.02 0.01 0.03 0.05 -0.01 26 1 0.04 0.02 0.00 -0.01 -0.01 -0.00 0.02 -0.01 0.01 27 1 -0.02 0.02 -0.02 0.01 -0.01 -0.01 -0.00 0.00 -0.00 28 1 -0.02 0.02 -0.01 0.00 -0.00 0.00 -0.02 0.01 -0.01 29 1 -0.02 0.02 -0.01 0.01 -0.01 0.01 -0.02 0.02 -0.01 37 38 39 A A A Frequencies -- 981.7580 1052.2236 1077.1821 Red. masses -- 1.9955 6.9492 2.8740 Frc consts -- 1.1332 4.5332 1.9648 IR Inten -- 4.6852 47.7122 5.5703 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.24 -0.29 0.14 -0.00 0.00 -0.00 2 8 0.00 0.01 -0.00 -0.19 0.28 -0.12 0.00 -0.00 0.00 3 6 -0.03 0.03 -0.01 -0.25 0.03 -0.06 0.01 -0.00 -0.00 4 6 0.02 0.01 0.00 -0.02 0.05 -0.02 0.00 0.00 0.00 5 6 0.04 0.09 -0.02 0.17 -0.20 0.11 -0.01 0.01 0.01 6 6 0.04 0.02 -0.00 0.04 0.03 -0.01 0.02 -0.02 -0.06 7 6 -0.02 -0.11 0.04 0.07 0.17 -0.04 -0.00 0.01 0.02 8 6 0.01 0.02 -0.00 0.01 -0.08 0.03 -0.00 0.00 -0.00 9 1 0.20 0.14 0.00 0.02 -0.07 0.03 -0.02 -0.01 0.01 10 1 -0.01 -0.12 0.01 -0.12 0.26 -0.12 0.00 -0.01 -0.10 11 6 -0.10 -0.03 0.06 -0.03 0.07 0.01 -0.05 0.10 0.25 12 6 0.05 -0.07 -0.07 0.01 -0.03 -0.01 0.03 0.04 -0.20 13 6 -0.05 0.08 -0.01 -0.00 0.02 -0.02 -0.02 -0.11 0.11 14 6 -0.05 -0.10 -0.01 -0.01 -0.02 0.01 -0.02 0.07 -0.09 15 1 -0.15 0.30 0.13 -0.02 0.05 -0.01 -0.01 -0.13 0.20 16 1 0.14 0.12 -0.05 -0.01 0.05 0.02 0.20 -0.33 -0.19 17 1 0.34 -0.21 -0.25 0.05 -0.04 -0.06 -0.13 0.16 0.29 18 8 0.02 0.01 0.03 0.00 -0.00 0.01 0.02 0.04 -0.00 19 1 -0.05 0.02 0.00 0.01 0.02 0.01 0.26 -0.30 -0.45 20 1 0.45 -0.16 -0.32 0.04 -0.02 -0.09 0.15 -0.06 0.10 21 8 0.01 0.07 0.01 -0.02 -0.04 0.00 -0.01 -0.05 -0.03 22 1 0.02 -0.07 -0.03 -0.01 -0.06 -0.01 -0.02 -0.12 0.02 23 1 -0.20 0.05 0.12 -0.08 0.09 0.04 0.07 0.05 0.19 24 1 0.16 0.17 -0.03 0.16 -0.23 0.09 -0.01 -0.03 -0.07 25 8 -0.03 -0.05 0.01 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 26 1 -0.02 0.03 -0.01 -0.05 -0.24 0.06 0.00 0.00 -0.00 27 1 0.00 -0.00 0.00 0.20 -0.21 0.11 -0.00 0.00 -0.00 28 1 0.02 -0.01 0.01 0.11 -0.18 0.10 -0.00 0.00 -0.00 29 1 0.02 -0.01 0.01 0.12 -0.20 0.06 -0.00 0.00 -0.00 40 41 42 A A A Frequencies -- 1098.9124 1148.0814 1166.9286 Red. masses -- 3.4405 1.9366 1.7339 Frc consts -- 2.4479 1.5040 1.3911 IR Inten -- 46.7415 64.9535 2.0371 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.06 -0.03 0.04 -0.06 0.03 -0.03 -0.02 0.00 2 8 0.05 -0.06 0.03 -0.07 0.06 -0.03 -0.00 0.00 -0.00 3 6 0.03 0.01 0.00 0.04 -0.05 0.02 0.03 0.02 0.00 4 6 -0.02 0.02 -0.01 0.00 -0.10 0.03 -0.05 -0.03 -0.00 5 6 -0.03 -0.07 0.02 -0.06 0.08 -0.04 0.00 -0.03 0.01 6 6 0.07 0.02 -0.01 -0.10 -0.03 -0.02 -0.13 -0.01 -0.03 7 6 0.01 0.03 -0.01 0.04 -0.05 0.03 -0.10 -0.02 -0.02 8 6 -0.00 -0.01 0.00 -0.04 0.04 -0.02 0.13 -0.01 0.03 9 1 -0.10 -0.07 0.01 -0.25 -0.09 -0.02 0.54 0.25 0.03 10 1 -0.13 0.09 -0.08 0.62 -0.32 0.21 -0.42 0.12 -0.12 11 6 0.04 0.31 0.02 0.06 0.07 0.01 0.07 0.02 0.02 12 6 0.01 -0.12 -0.02 -0.00 -0.03 -0.01 0.00 -0.01 -0.01 13 6 0.01 0.11 -0.08 0.02 0.02 -0.03 0.03 -0.00 -0.02 14 6 -0.04 -0.07 0.04 -0.02 -0.02 0.01 -0.02 -0.01 0.00 15 1 -0.09 0.22 -0.01 -0.05 0.09 0.04 -0.04 0.07 0.06 16 1 -0.00 0.20 0.06 0.03 0.04 -0.00 0.03 0.02 -0.01 17 1 0.20 -0.16 -0.22 0.06 -0.04 -0.03 0.04 -0.01 0.00 18 8 0.02 -0.00 0.04 0.00 0.01 0.02 -0.00 0.01 0.01 19 1 0.14 0.11 0.08 0.06 0.01 -0.00 -0.01 0.01 0.01 20 1 -0.17 -0.02 -0.24 -0.16 0.03 -0.00 -0.14 0.03 0.03 21 8 -0.05 -0.18 0.01 -0.00 -0.05 0.00 0.01 -0.03 0.00 22 1 -0.05 -0.08 -0.02 -0.01 0.11 0.02 -0.00 0.20 0.02 23 1 -0.01 0.39 0.09 0.13 0.12 0.03 0.13 0.02 0.01 24 1 -0.37 -0.30 0.00 0.31 0.31 -0.04 0.42 0.23 0.00 25 8 -0.00 -0.00 0.00 0.03 0.05 -0.01 0.02 0.04 -0.01 26 1 -0.01 -0.09 0.03 0.05 0.18 -0.05 -0.01 -0.14 0.04 27 1 -0.03 0.02 -0.01 0.00 0.02 -0.00 -0.08 0.12 -0.06 28 1 -0.02 0.04 -0.02 0.01 -0.03 0.02 0.09 -0.02 0.04 29 1 -0.03 0.04 -0.01 0.02 -0.03 0.00 0.08 -0.01 -0.01 43 44 45 A A A Frequencies -- 1172.5840 1183.1494 1197.5114 Red. masses -- 1.2686 2.0667 1.4730 Frc consts -- 1.0277 1.7046 1.2446 IR Inten -- 0.7010 71.0451 17.2434 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 -0.13 0.00 0.00 -0.00 -0.07 -0.11 0.02 2 8 -0.01 0.02 0.06 0.00 -0.00 0.00 -0.01 0.07 -0.02 3 6 0.00 0.00 0.00 -0.01 0.01 -0.00 0.08 0.03 0.01 4 6 -0.00 -0.00 -0.00 0.02 0.02 -0.00 0.05 -0.04 0.03 5 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.05 0.01 -0.01 6 6 -0.00 -0.00 -0.00 0.02 0.01 0.01 0.03 0.03 0.00 7 6 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.02 -0.02 0.00 8 6 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 9 1 0.00 0.01 0.02 -0.04 -0.02 -0.00 -0.02 -0.02 0.00 10 1 -0.00 0.00 -0.00 0.01 0.01 0.01 -0.17 0.05 -0.04 11 6 0.00 0.00 0.00 -0.02 -0.03 -0.02 -0.00 -0.00 -0.00 12 6 0.00 -0.00 -0.00 0.01 0.00 -0.04 0.00 0.00 -0.00 13 6 0.00 -0.00 -0.00 0.23 -0.10 -0.05 -0.01 -0.00 0.01 14 6 -0.00 -0.00 -0.00 -0.13 0.01 -0.02 0.01 0.00 -0.00 15 1 -0.00 0.00 0.00 -0.24 0.32 0.45 0.01 -0.02 -0.01 16 1 0.00 0.00 -0.00 0.16 0.02 -0.10 -0.00 -0.01 -0.00 17 1 0.00 -0.00 0.00 0.13 0.02 0.17 -0.01 0.01 0.00 18 8 -0.00 0.00 0.00 -0.02 0.04 0.04 -0.00 -0.00 -0.00 19 1 -0.00 0.00 0.00 -0.45 0.06 0.11 -0.03 0.01 0.01 20 1 -0.00 0.00 0.00 -0.36 0.09 0.15 0.05 -0.01 -0.01 21 8 0.00 -0.00 -0.00 -0.00 0.02 -0.00 -0.00 0.00 -0.00 22 1 -0.00 0.00 0.00 -0.00 -0.13 0.00 -0.00 0.02 -0.00 23 1 0.00 0.00 0.00 -0.19 0.01 0.05 -0.08 -0.03 -0.00 24 1 0.01 0.01 0.00 -0.11 -0.07 0.01 -0.34 -0.17 -0.01 25 8 0.00 0.00 -0.00 -0.01 -0.01 0.00 0.02 -0.02 0.01 26 1 -0.00 -0.00 0.01 0.00 0.03 -0.01 0.07 0.35 -0.10 27 1 -0.05 0.08 0.27 0.01 -0.01 0.00 -0.30 0.48 -0.20 28 1 -0.36 0.56 -0.05 -0.00 -0.00 -0.00 0.32 -0.05 0.16 29 1 0.29 -0.46 0.39 -0.01 0.00 -0.00 0.36 -0.10 0.02 46 47 48 A A A Frequencies -- 1224.2219 1231.1090 1244.5936 Red. masses -- 1.3685 1.4453 1.5829 Frc consts -- 1.2084 1.2906 1.4446 IR Inten -- 15.5484 61.5593 131.9745 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.09 0.02 0.01 -0.02 0.02 -0.01 2 8 -0.02 0.01 -0.01 -0.09 -0.00 -0.02 0.06 -0.01 0.01 3 6 0.02 -0.02 0.01 0.03 -0.04 0.02 -0.10 0.04 -0.03 4 6 0.01 0.00 0.00 0.05 -0.07 0.03 0.05 0.03 0.00 5 6 0.00 0.03 -0.00 -0.06 0.01 -0.02 -0.01 -0.04 0.01 6 6 0.03 -0.04 -0.01 -0.01 0.02 -0.00 -0.08 0.08 -0.03 7 6 -0.01 0.02 -0.01 -0.02 -0.01 -0.00 0.04 -0.01 0.01 8 6 0.00 0.02 -0.00 0.02 0.05 -0.01 -0.02 -0.06 0.02 9 1 0.02 0.03 -0.01 0.36 0.27 -0.01 0.15 0.05 0.02 10 1 -0.13 0.07 -0.06 -0.15 0.05 -0.04 0.26 -0.11 0.09 11 6 -0.05 -0.05 0.06 0.02 0.01 -0.01 0.03 -0.01 0.04 12 6 -0.03 -0.01 0.02 0.01 0.00 -0.01 -0.00 0.00 -0.02 13 6 0.04 0.06 -0.08 -0.01 -0.01 0.01 0.00 0.03 -0.02 14 6 -0.02 -0.03 0.03 0.00 0.00 -0.00 -0.00 -0.01 0.01 15 1 -0.05 0.13 -0.03 0.01 -0.02 -0.00 -0.01 0.04 -0.03 16 1 0.00 0.13 0.04 -0.00 -0.02 -0.01 0.01 0.04 0.01 17 1 0.05 -0.06 -0.08 -0.01 0.01 0.01 0.02 -0.02 -0.03 18 8 0.00 -0.00 0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.00 19 1 0.60 -0.16 -0.22 -0.09 0.03 0.03 0.25 -0.09 -0.14 20 1 -0.43 0.10 0.13 0.07 -0.02 -0.02 -0.21 0.05 0.08 21 8 -0.00 0.04 -0.01 0.00 -0.01 0.00 0.03 -0.01 -0.02 22 1 0.01 -0.26 -0.01 -0.00 0.10 0.00 -0.01 0.59 0.05 23 1 0.31 -0.21 -0.12 -0.11 0.00 0.02 -0.44 -0.31 -0.02 24 1 -0.07 -0.03 -0.03 -0.37 -0.18 -0.01 -0.07 -0.09 0.01 25 8 -0.00 -0.01 0.00 0.03 -0.01 0.01 -0.00 -0.03 0.01 26 1 0.02 0.12 -0.03 0.09 0.45 -0.12 0.03 0.16 -0.04 27 1 0.02 -0.02 0.01 0.22 -0.33 0.14 0.01 -0.04 0.01 28 1 -0.02 -0.00 -0.01 -0.23 0.01 -0.10 0.05 -0.01 0.01 29 1 -0.02 -0.00 -0.00 -0.25 0.04 -0.01 0.05 -0.01 0.02 49 50 51 A A A Frequencies -- 1270.7248 1292.6028 1325.2206 Red. masses -- 1.6661 4.0514 1.6177 Frc consts -- 1.5851 3.9883 1.6739 IR Inten -- 95.8966 257.7709 24.9561 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.01 0.04 -0.01 0.01 0.04 0.02 0.00 2 8 0.08 0.00 0.02 -0.07 -0.01 -0.01 -0.04 -0.03 0.00 3 6 -0.16 0.02 -0.04 0.10 0.05 0.01 0.03 0.16 -0.04 4 6 0.06 -0.00 0.01 0.09 0.29 -0.08 0.00 -0.01 0.00 5 6 -0.04 -0.02 -0.00 0.09 0.08 -0.01 -0.08 -0.05 -0.00 6 6 -0.06 -0.01 -0.02 -0.19 -0.09 -0.02 0.01 -0.01 0.01 7 6 0.05 0.04 -0.00 -0.13 0.01 -0.03 0.08 -0.05 0.03 8 6 -0.05 -0.05 0.00 0.15 -0.06 0.05 -0.01 -0.03 0.01 9 1 0.24 0.14 0.01 -0.31 -0.38 0.05 -0.41 -0.29 0.01 10 1 0.07 0.04 -0.01 0.19 -0.15 0.07 -0.46 0.19 -0.14 11 6 0.00 0.01 -0.01 0.03 0.01 -0.00 0.00 0.01 -0.00 12 6 -0.00 -0.00 0.02 -0.01 0.00 0.02 -0.00 0.00 -0.00 13 6 0.00 -0.01 0.00 0.01 -0.01 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 1 -0.00 -0.01 0.02 -0.00 -0.00 0.02 0.00 -0.00 -0.01 16 1 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 17 1 -0.00 0.01 0.02 -0.00 0.01 0.02 0.00 -0.00 -0.00 18 8 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 19 1 -0.11 0.05 0.08 -0.04 0.03 0.04 0.02 -0.01 -0.01 20 1 0.11 -0.03 -0.05 0.14 -0.04 -0.05 -0.02 0.00 0.00 21 8 -0.02 -0.00 0.01 0.02 -0.02 0.01 0.00 -0.00 -0.00 22 1 0.00 -0.33 -0.02 0.01 0.19 0.02 0.00 0.06 0.00 23 1 0.58 0.26 -0.01 0.37 0.17 -0.00 -0.13 -0.05 0.00 24 1 0.11 0.08 -0.00 -0.28 -0.13 -0.01 0.40 0.26 -0.00 25 8 0.02 -0.04 0.02 -0.06 -0.17 0.04 0.02 -0.03 0.01 26 1 0.09 0.48 -0.14 0.00 0.29 -0.09 0.07 0.34 -0.09 27 1 0.00 -0.05 0.02 0.02 0.03 -0.00 0.07 -0.07 0.03 28 1 0.11 -0.03 0.02 -0.10 0.00 -0.03 -0.10 -0.01 -0.05 29 1 0.11 -0.03 0.04 -0.10 0.01 -0.01 -0.11 0.01 0.01 52 53 54 A A A Frequencies -- 1339.6023 1367.2507 1384.5368 Red. masses -- 1.5436 1.3290 2.6374 Frc consts -- 1.6321 1.4638 2.9787 IR Inten -- 25.7669 11.3395 80.0674 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.04 -0.01 0.01 2 8 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.06 -0.02 -0.01 3 6 0.01 0.01 -0.00 -0.01 -0.03 0.01 0.09 0.15 -0.03 4 6 -0.00 -0.02 0.01 -0.01 0.00 -0.00 0.09 -0.04 0.03 5 6 -0.01 -0.01 0.00 0.01 0.01 -0.00 -0.04 -0.06 0.01 6 6 0.02 0.02 -0.02 0.01 -0.03 0.02 -0.06 0.22 -0.09 7 6 0.02 -0.01 0.01 0.00 0.02 -0.01 0.02 -0.09 0.03 8 6 -0.01 -0.00 -0.00 -0.00 0.02 -0.01 -0.04 -0.09 0.02 9 1 -0.00 0.01 -0.00 -0.00 0.02 -0.01 0.13 -0.00 0.03 10 1 -0.01 -0.00 -0.01 -0.06 0.05 -0.02 0.14 -0.15 0.08 11 6 -0.04 0.06 0.01 0.04 -0.07 -0.05 0.04 -0.08 -0.00 12 6 -0.13 0.02 0.07 -0.10 0.05 0.01 -0.02 0.02 0.00 13 6 0.11 -0.04 -0.02 0.05 -0.00 -0.01 0.00 0.00 -0.00 14 6 -0.01 -0.01 -0.01 0.00 -0.02 -0.01 -0.00 0.00 0.01 15 1 -0.05 0.10 0.15 -0.03 0.09 0.04 0.00 -0.01 -0.03 16 1 -0.06 0.14 0.03 -0.03 0.12 0.02 0.03 -0.02 -0.01 17 1 -0.03 0.05 0.17 -0.04 0.03 0.11 0.01 -0.01 -0.03 18 8 -0.03 -0.00 -0.01 -0.01 -0.00 -0.01 0.00 0.00 0.00 19 1 0.16 -0.01 -0.01 0.35 -0.17 -0.23 0.11 -0.03 -0.05 20 1 0.60 -0.16 -0.26 0.16 -0.02 -0.08 -0.01 0.01 0.05 21 8 0.01 -0.02 -0.01 0.01 -0.02 0.02 -0.02 0.01 0.01 22 1 -0.01 0.29 0.04 0.00 0.09 0.00 -0.01 -0.34 -0.02 23 1 0.30 -0.32 -0.30 -0.27 0.63 0.44 0.32 0.35 0.18 24 1 -0.02 -0.02 -0.00 0.02 0.03 0.01 -0.20 -0.15 0.01 25 8 0.00 0.02 -0.00 0.00 -0.00 0.00 -0.02 0.03 -0.01 26 1 -0.01 -0.09 0.03 0.01 0.07 -0.02 -0.10 -0.51 0.14 27 1 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.01 0.04 -0.01 28 1 -0.01 0.01 -0.00 0.02 -0.00 0.01 -0.13 0.04 -0.04 29 1 -0.01 0.01 -0.01 0.02 -0.00 0.00 -0.13 0.04 -0.04 55 56 57 A A A Frequencies -- 1390.4051 1428.9321 1442.8894 Red. masses -- 1.3609 1.2073 1.3791 Frc consts -- 1.5501 1.4525 1.6917 IR Inten -- 43.3543 35.7125 42.8803 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 8 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 3 6 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 4 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.03 -0.01 0.01 5 6 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.02 -0.01 6 6 -0.01 0.01 -0.00 -0.02 0.00 0.00 0.02 -0.02 -0.00 7 6 -0.00 -0.00 0.00 -0.02 0.01 -0.01 0.04 -0.01 0.01 8 6 0.00 -0.00 0.00 0.02 -0.00 0.00 -0.03 0.01 -0.01 9 1 0.00 -0.01 0.00 0.01 -0.01 0.00 -0.02 0.02 -0.01 10 1 0.02 -0.01 0.01 0.06 -0.03 0.03 -0.12 0.07 -0.05 11 6 0.00 0.00 0.01 0.08 0.02 0.01 -0.13 -0.03 -0.02 12 6 0.04 -0.01 -0.02 -0.06 -0.02 -0.05 0.03 -0.02 -0.05 13 6 -0.06 0.02 0.02 0.01 0.00 -0.00 0.00 0.02 0.01 14 6 0.09 -0.10 -0.09 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 15 1 -0.06 0.39 0.26 -0.01 0.01 0.05 -0.01 0.04 0.04 16 1 -0.32 0.47 0.12 -0.03 -0.01 0.01 -0.04 -0.05 0.01 17 1 -0.37 0.13 0.48 0.01 -0.01 -0.01 -0.03 -0.01 -0.05 18 8 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 19 1 -0.08 0.02 0.03 0.31 0.50 0.19 0.10 0.38 0.18 20 1 -0.11 0.03 0.04 0.28 -0.22 0.51 -0.05 -0.08 0.49 21 8 -0.00 0.01 -0.00 -0.03 0.02 -0.01 0.04 -0.03 0.01 22 1 0.00 -0.06 -0.01 -0.00 -0.34 -0.03 0.01 0.54 0.04 23 1 0.00 -0.04 -0.02 -0.24 -0.15 -0.00 0.31 0.30 0.05 24 1 -0.00 -0.00 -0.00 0.03 0.01 0.01 -0.05 -0.01 -0.01 25 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 26 1 -0.00 -0.01 0.00 0.01 0.07 -0.02 -0.03 -0.12 0.03 27 1 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.01 -0.00 28 1 -0.01 -0.00 -0.00 0.01 -0.00 0.00 -0.00 0.01 0.00 29 1 -0.01 0.00 -0.00 0.01 -0.00 0.01 -0.00 0.00 -0.01 58 59 60 A A A Frequencies -- 1463.5564 1476.0384 1476.6457 Red. masses -- 1.0585 1.2957 1.0629 Frc consts -- 1.3358 1.6632 1.3655 IR Inten -- 17.5965 20.8497 17.5831 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.05 -0.07 0.03 -0.01 0.02 -0.01 2 8 -0.00 0.00 -0.00 0.03 -0.01 0.01 -0.01 0.00 -0.00 3 6 0.00 -0.00 0.00 -0.01 -0.03 0.01 0.00 0.01 -0.00 4 6 0.00 0.00 0.00 0.04 0.04 -0.01 -0.01 -0.01 0.00 5 6 -0.00 0.00 -0.00 -0.03 0.00 -0.01 0.01 -0.00 0.00 6 6 -0.00 -0.00 0.00 -0.01 -0.05 0.01 0.00 0.01 -0.00 7 6 0.00 -0.00 0.00 0.05 0.02 0.00 -0.01 -0.01 0.00 8 6 -0.00 -0.00 -0.00 -0.06 -0.02 -0.01 0.01 0.00 0.00 9 1 0.00 0.00 -0.00 0.16 0.13 -0.01 -0.03 -0.03 0.00 10 1 -0.01 0.00 -0.00 -0.03 0.07 -0.03 0.00 -0.01 0.00 11 6 -0.01 -0.00 0.00 0.01 0.01 -0.00 -0.00 -0.01 0.00 12 6 0.01 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.01 13 6 -0.01 0.01 0.02 -0.00 0.00 -0.00 -0.01 0.02 -0.02 14 6 -0.05 -0.00 -0.01 0.00 0.01 -0.01 0.01 0.03 -0.04 15 1 0.07 -0.42 -0.19 0.01 -0.10 0.16 0.04 -0.38 0.58 16 1 0.24 0.52 -0.02 -0.15 -0.03 0.03 -0.54 -0.08 0.12 17 1 0.47 0.04 0.48 0.09 -0.01 -0.03 0.37 -0.05 -0.09 18 8 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.00 0.00 19 1 -0.00 0.04 0.02 0.01 -0.01 -0.01 0.04 -0.04 -0.03 20 1 -0.03 0.00 0.06 0.00 0.00 -0.02 -0.05 0.02 -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 0.01 -0.00 0.00 -0.02 -0.00 0.00 0.00 0.00 23 1 0.02 0.01 -0.00 -0.08 -0.05 -0.01 0.01 0.02 0.01 24 1 -0.00 0.00 -0.00 0.06 0.07 -0.01 -0.02 -0.01 0.00 25 8 -0.00 0.00 -0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 26 1 -0.00 -0.01 0.00 -0.01 -0.03 0.01 0.00 -0.00 0.00 27 1 -0.00 0.00 -0.00 -0.17 0.49 -0.17 0.04 -0.11 0.04 28 1 -0.00 0.00 0.00 -0.39 0.34 0.01 0.09 -0.08 -0.00 29 1 -0.00 0.00 -0.00 -0.33 0.24 -0.33 0.08 -0.05 0.07 61 62 63 A A A Frequencies -- 1489.0568 1491.5513 1506.6363 Red. masses -- 2.3122 1.0482 1.0842 Frc consts -- 3.0207 1.3739 1.4500 IR Inten -- 24.8824 9.1416 20.9215 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 -0.01 0.01 -0.01 -0.06 -0.03 -0.04 0.00 2 8 -0.04 0.03 -0.01 -0.00 -0.00 -0.01 -0.01 -0.02 0.00 3 6 0.04 -0.06 0.03 0.00 -0.00 0.00 0.01 0.02 -0.00 4 6 0.19 0.08 0.01 0.01 0.00 0.00 -0.03 -0.01 -0.00 5 6 -0.07 0.05 -0.03 -0.00 0.00 -0.00 0.01 -0.01 0.01 6 6 -0.10 -0.10 0.02 -0.00 -0.00 0.00 0.02 0.02 -0.00 7 6 0.13 -0.00 0.03 0.01 -0.00 0.00 -0.02 -0.00 -0.00 8 6 -0.09 0.00 -0.02 -0.00 0.00 0.00 0.02 -0.00 0.00 9 1 0.08 0.12 -0.02 0.01 -0.00 -0.02 -0.04 -0.04 0.00 10 1 -0.32 0.21 -0.12 -0.01 0.01 -0.00 0.05 -0.04 0.02 11 6 0.06 0.04 0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.00 12 6 -0.01 -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 1 -0.00 0.02 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 16 1 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 17 1 -0.02 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 19 1 -0.01 -0.02 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 20 1 0.03 -0.01 -0.06 0.00 -0.00 -0.00 -0.01 0.00 0.01 21 8 -0.01 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 22 1 0.00 -0.10 -0.01 0.00 -0.00 -0.00 -0.00 0.02 0.00 23 1 -0.17 -0.12 -0.02 -0.01 -0.00 -0.00 0.03 0.02 0.00 24 1 -0.04 0.09 -0.03 -0.00 0.00 -0.00 0.02 -0.01 0.01 25 8 -0.05 -0.01 -0.01 -0.00 -0.00 -0.00 0.01 -0.00 0.00 26 1 -0.11 -0.46 0.12 -0.01 -0.02 0.01 0.02 0.09 -0.02 27 1 0.12 -0.40 0.07 -0.13 0.18 0.68 0.10 -0.32 0.13 28 1 0.26 0.01 0.09 0.48 0.04 0.15 0.16 0.58 0.26 29 1 0.37 -0.01 0.02 -0.47 -0.02 -0.01 0.29 0.36 -0.45 64 65 66 A A A Frequencies -- 1545.6342 1628.3835 1661.4093 Red. masses -- 2.9121 6.9871 5.9815 Frc consts -- 4.0989 10.9159 9.7278 IR Inten -- 193.5771 35.7297 3.8808 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.01 0.01 0.01 -0.00 0.01 -0.01 0.00 2 8 -0.05 0.01 -0.01 -0.02 -0.04 0.01 0.01 0.00 0.00 3 6 0.20 0.00 0.04 0.02 0.38 -0.12 -0.17 0.00 -0.04 4 6 -0.05 0.15 -0.06 0.03 -0.26 0.09 0.35 -0.02 0.08 5 6 -0.11 -0.10 0.01 0.13 0.22 -0.04 -0.30 -0.09 -0.04 6 6 0.15 0.00 0.03 0.01 -0.32 0.11 0.20 -0.04 0.05 7 6 -0.05 0.09 -0.04 -0.11 0.19 -0.08 -0.26 0.08 -0.08 8 6 -0.15 -0.13 0.01 -0.10 -0.23 0.05 0.23 0.07 0.03 9 1 0.49 0.28 0.02 0.33 0.03 0.06 -0.19 -0.21 0.02 10 1 0.38 -0.09 0.10 0.31 0.01 0.05 0.29 -0.17 0.11 11 6 -0.05 -0.00 -0.01 -0.00 0.04 -0.01 -0.03 0.01 -0.01 12 6 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 0.01 14 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 15 1 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 16 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 17 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 18 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 19 1 0.01 0.01 0.01 -0.00 0.00 -0.00 0.01 -0.00 -0.00 20 1 -0.01 0.00 0.03 0.01 -0.00 -0.01 0.00 0.00 0.00 21 8 0.01 -0.01 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 22 1 -0.00 0.08 0.01 0.01 0.07 0.01 -0.00 0.04 0.01 23 1 -0.01 0.02 -0.00 -0.19 -0.05 -0.01 -0.06 0.01 0.01 24 1 0.42 0.23 0.01 -0.36 -0.09 -0.04 0.27 0.29 -0.04 25 8 0.00 -0.05 0.02 -0.00 0.04 -0.01 -0.04 0.02 -0.01 26 1 0.03 0.15 -0.04 -0.04 -0.20 0.06 -0.08 -0.39 0.11 27 1 0.03 -0.13 0.04 0.05 -0.08 0.04 -0.01 0.04 -0.01 28 1 0.11 -0.14 -0.01 0.01 0.00 -0.01 -0.04 0.03 0.01 29 1 0.09 -0.10 0.13 0.00 0.01 0.00 -0.03 0.02 -0.04 67 68 69 A A A Frequencies -- 1754.5052 2975.3229 3011.7834 Red. masses -- 9.5256 1.0827 1.0335 Frc consts -- 17.2764 5.6473 5.5233 IR Inten -- 169.6198 29.2184 53.6815 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 0.05 -0.02 2 8 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 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 6 6 -0.01 -0.00 -0.01 -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 -0.01 0.02 -0.01 10 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 11 6 0.03 0.02 0.02 -0.02 0.04 -0.07 0.00 -0.00 0.00 12 6 -0.01 -0.03 -0.03 0.00 -0.01 0.01 0.00 -0.00 0.00 13 6 0.30 0.40 0.49 -0.00 -0.00 -0.00 0.00 0.00 0.00 14 6 -0.01 -0.02 -0.03 0.00 0.00 -0.00 -0.00 -0.00 -0.00 15 1 -0.06 0.19 0.19 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 16 1 0.03 -0.23 -0.06 0.00 -0.00 0.00 0.00 -0.00 0.00 17 1 -0.03 -0.05 -0.18 -0.00 0.00 -0.00 0.00 0.00 -0.00 18 8 -0.20 -0.25 -0.32 0.00 0.00 0.00 -0.00 -0.00 -0.00 19 1 -0.13 -0.09 -0.02 -0.04 0.09 -0.13 -0.00 0.01 -0.01 20 1 -0.23 0.07 -0.11 0.01 0.01 0.00 -0.00 -0.01 -0.00 21 8 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 22 1 -0.02 -0.18 -0.05 0.00 0.01 0.00 -0.00 -0.00 -0.00 23 1 0.01 -0.06 -0.01 0.22 -0.49 0.83 -0.00 0.00 -0.00 24 1 -0.01 -0.01 0.00 -0.01 0.01 -0.01 0.00 -0.00 0.00 25 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 1 -0.00 0.00 -0.00 0.00 0.00 0.00 0.29 0.12 0.02 28 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.21 -0.19 0.61 29 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.50 -0.43 70 71 72 A A A Frequencies -- 3015.2770 3029.0300 3056.3107 Red. masses -- 1.0622 1.0396 1.0956 Frc consts -- 5.6899 5.6197 6.0299 IR Inten -- 7.6565 3.0549 7.9070 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 8 -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 6 -0.00 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.01 12 6 -0.02 0.00 -0.06 -0.01 0.00 -0.02 -0.01 -0.09 0.02 13 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 14 6 -0.00 0.01 0.01 0.01 -0.04 -0.03 0.00 0.00 -0.01 15 1 0.08 0.02 0.01 -0.37 -0.09 -0.04 -0.04 -0.01 -0.01 16 1 -0.04 0.02 -0.14 0.16 -0.08 0.52 0.03 -0.01 0.11 17 1 -0.02 -0.15 0.04 0.11 0.67 -0.18 -0.01 -0.03 0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.17 -0.44 0.70 0.04 -0.11 0.18 -0.09 0.21 -0.37 20 1 0.13 0.43 0.06 0.02 0.05 0.01 0.27 0.83 0.15 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 1 0.03 -0.07 0.11 0.01 -0.02 0.03 -0.02 0.04 -0.07 24 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 25 8 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 26 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 28 1 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 29 1 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 73 74 75 A A A Frequencies -- 3070.7703 3083.3980 3132.4042 Red. masses -- 1.1066 1.0974 1.1004 Frc consts -- 6.1480 6.1472 6.3614 IR Inten -- 29.9096 6.8371 19.3225 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.09 0.00 0.00 -0.00 -0.08 -0.05 -0.00 2 8 -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 0.02 -0.02 0.01 10 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 11 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 12 6 -0.00 -0.00 -0.00 0.00 0.01 -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 0.06 -0.07 -0.00 -0.00 -0.00 15 1 -0.00 -0.00 -0.00 -0.13 -0.01 -0.03 0.00 0.00 0.00 16 1 -0.00 0.00 -0.00 0.22 -0.07 0.70 0.00 -0.00 0.00 17 1 0.00 0.00 -0.00 -0.10 -0.62 0.14 0.00 0.00 -0.00 18 8 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 0.01 -0.03 0.05 0.00 -0.00 0.00 20 1 0.00 0.00 0.00 -0.03 -0.08 -0.02 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 0.00 -0.00 23 1 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 24 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 25 8 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 26 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 27 1 -0.00 -0.01 -0.02 0.00 0.00 -0.00 0.87 0.37 0.06 28 1 -0.23 -0.22 0.62 -0.00 -0.00 0.00 0.05 0.05 -0.19 29 1 0.02 0.55 0.45 0.00 0.00 0.00 -0.01 0.16 0.15 76 77 78 A A A Frequencies -- 3137.0179 3164.7947 3192.2318 Red. masses -- 1.1024 1.0899 1.0876 Frc consts -- 6.3921 6.4317 6.5297 IR Inten -- 10.2876 5.9617 6.0259 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 8 -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 0.04 -0.07 0.03 -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 0.01 0.03 -0.01 8 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.04 -0.06 0.03 9 1 0.00 -0.00 0.00 -0.01 0.02 -0.01 -0.45 0.70 -0.31 10 1 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.20 -0.38 0.07 11 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 12 6 -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 -0.08 -0.03 -0.03 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 15 1 0.89 0.19 0.09 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.09 -0.05 0.32 -0.00 -0.00 0.00 0.00 -0.00 0.00 17 1 0.02 0.21 -0.06 0.00 0.00 -0.00 0.00 0.00 -0.00 18 8 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 0.01 0.00 0.00 0.01 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 -0.00 0.00 23 1 0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.00 -0.00 0.00 24 1 0.00 -0.00 0.00 -0.49 0.78 -0.38 0.02 -0.02 0.01 25 8 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 26 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 27 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 0.01 0.00 28 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.02 29 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 0.01 79 80 81 A A A Frequencies -- 3209.4586 3737.8859 3776.0803 Red. masses -- 1.0926 1.0655 1.0650 Frc consts -- 6.6308 8.7713 8.9474 IR Inten -- 2.5517 161.5843 106.6344 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 8 -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 -0.04 -0.07 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 8 6 0.02 -0.03 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 9 1 -0.22 0.34 -0.15 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 1 0.41 0.78 -0.15 -0.00 0.00 0.00 -0.00 -0.00 0.00 11 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 12 6 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 1 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 16 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 17 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 18 8 -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 -0.06 -0.00 -0.01 0.00 0.00 0.00 22 1 -0.00 0.00 -0.00 0.98 0.04 0.18 -0.01 -0.00 -0.00 23 1 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 24 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 25 8 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.06 0.00 -0.01 26 1 0.00 0.00 -0.00 0.01 -0.00 0.00 0.97 -0.08 0.21 27 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 28 1 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 29 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 8 and mass 15.99491 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 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 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 8 and mass 15.99491 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 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 8 and mass 15.99491 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Molecular mass: 210.08921 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1235.220122 7192.648134 7796.273349 X 0.999834 -0.017942 -0.003322 Y 0.017941 0.999839 -0.000515 Z 0.003331 0.000456 0.999994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07012 0.01204 0.01111 Rotational constants (GHZ): 1.46107 0.25091 0.23149 Zero-point vibrational energy 616806.6 (Joules/Mol) 147.42032 (Kcal/Mol) Warning -- explicit consideration of 24 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 34.06 67.61 80.44 110.76 119.61 (Kelvin) 160.46 226.16 256.94 303.88 338.14 339.93 367.16 460.47 493.94 508.99 592.82 612.65 653.30 671.98 723.63 733.67 834.89 844.69 867.24 901.11 925.55 1064.24 1083.51 1117.02 1171.51 1197.55 1232.02 1283.86 1342.41 1360.33 1400.27 1412.53 1513.92 1549.82 1581.09 1651.83 1678.95 1687.09 1702.29 1722.95 1761.38 1771.29 1790.69 1828.29 1859.77 1906.70 1927.39 1967.17 1992.04 2000.48 2055.91 2076.00 2105.73 2123.69 2124.56 2142.42 2146.01 2167.71 2223.82 2342.88 2390.40 2524.34 4280.83 4333.28 4338.31 4358.10 4397.35 4418.15 4436.32 4506.83 4513.47 4553.43 4592.91 4617.70 5377.98 5432.94 Zero-point correction= 0.234929 (Hartree/Particle) Thermal correction to Energy= 0.250329 Thermal correction to Enthalpy= 0.251273 Thermal correction to Gibbs Free Energy= 0.190985 Sum of electronic and zero-point Energies= -728.481984 Sum of electronic and thermal Energies= -728.466584 Sum of electronic and thermal Enthalpies= -728.465640 Sum of electronic and thermal Free Energies= -728.525928 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 157.084 57.072 126.888 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.931 Rotational 0.889 2.981 32.604 Vibrational 155.306 51.110 52.352 Vibration 1 0.593 1.985 6.299 Vibration 2 0.595 1.979 4.940 Vibration 3 0.596 1.975 4.597 Vibration 4 0.599 1.965 3.966 Vibration 5 0.600 1.961 3.815 Vibration 6 0.607 1.940 3.242 Vibration 7 0.621 1.895 2.583 Vibration 8 0.629 1.869 2.343 Vibration 9 0.643 1.824 2.033 Vibration 10 0.655 1.787 1.840 Vibration 11 0.655 1.785 1.831 Vibration 12 0.666 1.754 1.694 Vibration 13 0.706 1.635 1.310 Vibration 14 0.722 1.589 1.197 Vibration 15 0.730 1.568 1.149 Vibration 16 0.776 1.444 0.919 Vibration 17 0.788 1.414 0.872 Vibration 18 0.813 1.352 0.784 Vibration 19 0.824 1.323 0.746 Vibration 20 0.858 1.243 0.651 Vibration 21 0.865 1.228 0.634 Vibration 22 0.937 1.074 0.485 Vibration 23 0.944 1.059 0.472 Vibration 24 0.961 1.026 0.445 Q Log10(Q) Ln(Q) Total Bot 0.142287D-87 -87.846835 -202.274813 Total V=0 0.163312D+21 20.213018 46.542194 Vib (Bot) 0.399025-102 -102.399000 -235.782411 Vib (Bot) 1 0.874824D+01 0.941921 2.168852 Vib (Bot) 2 0.440015D+01 0.643468 1.481639 Vib (Bot) 3 0.369524D+01 0.567642 1.307045 Vib (Bot) 4 0.267656D+01 0.427577 0.984533 Vib (Bot) 5 0.247595D+01 0.393743 0.906626 Vib (Bot) 6 0.183584D+01 0.263836 0.607505 Vib (Bot) 7 0.128725D+01 0.109662 0.252507 Vib (Bot) 8 0.112523D+01 0.051242 0.117990 Vib (Bot) 9 0.939941D+00 -0.026899 -0.061938 Vib (Bot) 10 0.836184D+00 -0.077698 -0.178907 Vib (Bot) 11 0.831322D+00 -0.080231 -0.184738 Vib (Bot) 12 0.762916D+00 -0.117523 -0.270607 Vib (Bot) 13 0.587356D+00 -0.231098 -0.532123 Vib (Bot) 14 0.539736D+00 -0.267819 -0.616675 Vib (Bot) 15 0.520252D+00 -0.283786 -0.653442 Vib (Bot) 16 0.428738D+00 -0.367808 -0.846909 Vib (Bot) 17 0.410524D+00 -0.386662 -0.890322 Vib (Bot) 18 0.376418D+00 -0.424330 -0.977055 Vib (Bot) 19 0.362047D+00 -0.441235 -1.015982 Vib (Bot) 20 0.325922D+00 -0.486887 -1.121099 Vib (Bot) 21 0.319454D+00 -0.495592 -1.141142 Vib (Bot) 22 0.262531D+00 -0.580820 -1.337387 Vib (Bot) 23 0.257708D+00 -0.588872 -1.355928 Vib (Bot) 24 0.247023D+00 -0.607262 -1.398273 Vib (V=0) 0.457986D+06 5.660853 13.034595 Vib (V=0) 1 0.926252D+01 0.966729 2.225976 Vib (V=0) 2 0.492847D+01 0.692712 1.595028 Vib (V=0) 3 0.422891D+01 0.626229 1.441945 Vib (V=0) 4 0.322286D+01 0.508242 1.170270 Vib (V=0) 5 0.302594D+01 0.480860 1.107220 Vib (V=0) 6 0.240272D+01 0.380702 0.876599 Vib (V=0) 7 0.188095D+01 0.274376 0.631774 Vib (V=0) 8 0.173132D+01 0.238377 0.548884 Vib (V=0) 9 0.156465D+01 0.194418 0.447665 Vib (V=0) 10 0.147427D+01 0.168577 0.388164 Vib (V=0) 11 0.147010D+01 0.167347 0.385331 Vib (V=0) 12 0.141216D+01 0.149885 0.345123 Vib (V=0) 13 0.127135D+01 0.104267 0.240083 Vib (V=0) 14 0.123574D+01 0.091927 0.211671 Vib (V=0) 15 0.122157D+01 0.086918 0.200136 Vib (V=0) 16 0.115865D+01 0.063951 0.147253 Vib (V=0) 17 0.114694D+01 0.059540 0.137096 Vib (V=0) 18 0.112585D+01 0.051481 0.118540 Vib (V=0) 19 0.111732D+01 0.048176 0.110929 Vib (V=0) 20 0.109685D+01 0.040146 0.092439 Vib (V=0) 21 0.109334D+01 0.038755 0.089236 Vib (V=0) 22 0.106473D+01 0.027240 0.062723 Vib (V=0) 23 0.106251D+01 0.026332 0.060631 Vib (V=0) 24 0.105769D+01 0.024359 0.056089 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.119690D+09 8.078060 18.600419 Rotational 0.297924D+07 6.474106 14.907179 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001494 -0.000000726 -0.000002776 2 8 -0.000002115 0.000000758 0.000002542 3 6 0.000007188 0.000001830 -0.000007677 4 6 -0.000000981 -0.000002748 0.000005642 5 6 0.000004816 -0.000001580 -0.000000517 6 6 0.000002002 -0.000002057 0.000002191 7 6 0.000000187 -0.000004499 0.000004688 8 6 -0.000010915 -0.000001413 -0.000001166 9 1 0.000003159 0.000000192 -0.000000161 10 1 0.000001837 0.000002606 -0.000000941 11 6 -0.000003618 0.000011375 0.000009161 12 6 0.000000641 -0.000009791 -0.000014824 13 6 0.000006949 -0.000000585 -0.000002439 14 6 -0.000000498 0.000008237 -0.000001477 15 1 -0.000000413 0.000000292 0.000000927 16 1 -0.000001661 -0.000001190 0.000001274 17 1 0.000001139 -0.000002398 0.000002005 18 8 -0.000006059 -0.000001612 0.000001610 19 1 0.000000562 0.000001363 0.000003011 20 1 0.000001382 0.000001594 0.000002551 21 8 -0.000001213 0.000001042 -0.000000775 22 1 -0.000002393 -0.000001484 0.000001904 23 1 -0.000000147 -0.000002223 -0.000001073 24 1 -0.000004553 0.000001982 -0.000001581 25 8 0.000001359 0.000001525 -0.000001166 26 1 0.000000145 0.000000460 -0.000000184 27 1 0.000000569 -0.000000132 -0.000000415 28 1 0.000000206 -0.000000348 -0.000000600 29 1 0.000000930 -0.000000469 0.000000268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014824 RMS 0.000003724 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010284 RMS 0.000002357 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 --- 0.00081 0.00128 0.00160 0.00280 0.00398 Eigenvalues --- 0.00875 0.01167 0.01542 0.01606 0.01685 Eigenvalues --- 0.01893 0.02049 0.02171 0.02476 0.02696 Eigenvalues --- 0.02783 0.02855 0.03094 0.03509 0.04112 Eigenvalues --- 0.05109 0.05305 0.05547 0.06321 0.07341 Eigenvalues --- 0.07737 0.08632 0.08661 0.10921 0.11209 Eigenvalues --- 0.11268 0.12065 0.12164 0.12782 0.12961 Eigenvalues --- 0.13246 0.16906 0.17164 0.18028 0.18249 Eigenvalues --- 0.18386 0.18444 0.18852 0.19212 0.19522 Eigenvalues --- 0.20097 0.20702 0.21738 0.22337 0.22575 Eigenvalues --- 0.23073 0.26902 0.28262 0.29541 0.30339 Eigenvalues --- 0.30898 0.32399 0.32519 0.32656 0.32786 Eigenvalues --- 0.33115 0.33287 0.33782 0.34233 0.34696 Eigenvalues --- 0.35289 0.35678 0.36471 0.37027 0.37572 Eigenvalues --- 0.39068 0.40223 0.41006 0.44106 0.45774 Eigenvalues --- 0.47209 0.48124 0.50728 0.51773 0.52168 Eigenvalues --- 0.81040 Angle between quadratic step and forces= 77.34 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00069115 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68573 0.00000 0.00000 0.00001 0.00001 2.68574 R2 2.05572 -0.00000 0.00000 -0.00000 -0.00000 2.05572 R3 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06682 R4 2.06670 -0.00000 0.00000 -0.00000 -0.00000 2.06670 R5 2.59633 0.00000 0.00000 0.00000 0.00000 2.59634 R6 2.65281 0.00000 0.00000 0.00001 0.00001 2.65283 R7 2.61982 -0.00001 0.00000 -0.00002 -0.00002 2.61981 R8 2.61384 -0.00000 0.00000 0.00000 0.00000 2.61384 R9 2.57879 -0.00000 0.00000 -0.00001 -0.00001 2.57878 R10 2.64141 -0.00000 0.00000 -0.00001 -0.00001 2.64140 R11 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04966 R12 2.62419 -0.00000 0.00000 0.00000 0.00000 2.62419 R13 2.86140 -0.00000 0.00000 -0.00001 -0.00001 2.86139 R14 2.63921 0.00000 0.00000 0.00001 0.00001 2.63922 R15 2.04278 0.00000 0.00000 0.00001 0.00001 2.04279 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.90850 -0.00001 0.00000 -0.00007 -0.00007 2.90843 R18 2.68454 -0.00000 0.00000 0.00002 0.00002 2.68456 R19 2.07597 0.00000 0.00000 0.00000 0.00000 2.07597 R20 2.86921 0.00000 0.00000 0.00000 0.00000 2.86921 R21 2.07368 -0.00000 0.00000 0.00000 0.00000 2.07368 R22 2.06853 -0.00000 0.00000 0.00001 0.00001 2.06854 R23 2.85499 0.00000 0.00000 0.00002 0.00002 2.85502 R24 2.29820 -0.00000 0.00000 -0.00001 -0.00001 2.29819 R25 2.05671 0.00000 0.00000 0.00001 0.00001 2.05672 R26 2.06535 -0.00000 0.00000 -0.00003 -0.00003 2.06532 R27 2.06840 0.00000 0.00000 0.00003 0.00003 2.06843 R28 1.83078 -0.00000 0.00000 -0.00000 -0.00000 1.83078 R29 1.82810 -0.00000 0.00000 -0.00000 -0.00000 1.82810 A1 1.85153 0.00000 0.00000 -0.00000 -0.00000 1.85153 A2 1.93879 0.00000 0.00000 0.00000 0.00000 1.93880 A3 1.93859 -0.00000 0.00000 -0.00001 -0.00001 1.93858 A4 1.91054 -0.00000 0.00000 -0.00001 -0.00001 1.91054 A5 1.91130 0.00000 0.00000 0.00001 0.00001 1.91131 A6 1.91206 0.00000 0.00000 0.00000 0.00000 1.91207 A7 2.06187 -0.00000 0.00000 -0.00001 -0.00001 2.06185 A8 1.99280 -0.00000 0.00000 -0.00000 -0.00000 1.99280 A9 2.20202 0.00000 0.00000 0.00001 0.00001 2.20202 A10 2.08834 -0.00000 0.00000 -0.00001 -0.00001 2.08833 A11 2.09208 0.00000 0.00000 0.00001 0.00001 2.09209 A12 2.10045 -0.00000 0.00000 -0.00001 -0.00001 2.10045 A13 2.09062 -0.00000 0.00000 -0.00000 -0.00000 2.09062 A14 2.10755 -0.00000 0.00000 -0.00000 -0.00000 2.10755 A15 2.06026 -0.00000 0.00000 -0.00003 -0.00003 2.06023 A16 2.11528 0.00000 0.00000 0.00004 0.00004 2.11532 A17 2.07875 -0.00000 0.00000 -0.00001 -0.00001 2.07874 A18 2.08508 0.00001 0.00000 0.00004 0.00004 2.08512 A19 2.11909 -0.00000 0.00000 -0.00002 -0.00002 2.11907 A20 2.10403 0.00000 0.00000 0.00002 0.00002 2.10405 A21 2.08645 -0.00000 0.00000 0.00001 0.00001 2.08646 A22 2.09252 -0.00000 0.00000 -0.00002 -0.00002 2.09250 A23 2.09556 -0.00000 0.00000 -0.00001 -0.00001 2.09556 A24 2.10358 0.00000 0.00000 0.00003 0.00003 2.10361 A25 2.08403 -0.00000 0.00000 -0.00002 -0.00002 2.08400 A26 1.93916 0.00001 0.00000 0.00007 0.00007 1.93923 A27 1.90891 -0.00000 0.00000 -0.00003 -0.00003 1.90888 A28 1.88949 -0.00000 0.00000 -0.00002 -0.00002 1.88948 A29 1.93076 -0.00000 0.00000 -0.00003 -0.00003 1.93074 A30 1.88434 0.00000 0.00000 0.00002 0.00002 1.88436 A31 1.91042 0.00000 0.00000 -0.00001 -0.00001 1.91041 A32 1.99305 -0.00000 0.00000 0.00001 0.00001 1.99306 A33 1.90401 0.00000 0.00000 0.00007 0.00007 1.90408 A34 1.93274 0.00000 0.00000 0.00004 0.00004 1.93278 A35 1.87613 -0.00000 0.00000 -0.00003 -0.00003 1.87610 A36 1.90337 -0.00000 0.00000 -0.00007 -0.00007 1.90330 A37 1.84813 -0.00000 0.00000 -0.00002 -0.00002 1.84811 A38 2.03960 0.00000 0.00000 -0.00001 -0.00001 2.03960 A39 2.12797 -0.00000 0.00000 0.00002 0.00002 2.12799 A40 2.11560 0.00000 0.00000 -0.00001 -0.00001 2.11559 A41 1.92315 0.00000 0.00000 0.00000 0.00000 1.92315 A42 1.93490 0.00000 0.00000 0.00021 0.00021 1.93511 A43 1.90670 -0.00000 0.00000 -0.00021 -0.00021 1.90649 A44 1.92538 0.00000 0.00000 0.00010 0.00010 1.92548 A45 1.90669 -0.00000 0.00000 -0.00017 -0.00017 1.90653 A46 1.86591 0.00000 0.00000 0.00006 0.00006 1.86597 A47 1.84705 -0.00000 0.00000 -0.00002 -0.00002 1.84703 A48 1.88106 -0.00000 0.00000 0.00000 0.00000 1.88106 D1 3.13328 -0.00000 0.00000 -0.00024 -0.00024 3.13303 D2 -1.07516 -0.00000 0.00000 -0.00025 -0.00025 -1.07541 D3 1.05774 -0.00000 0.00000 -0.00025 -0.00025 1.05749 D4 -3.11704 0.00000 0.00000 0.00032 0.00032 -3.11672 D5 0.01628 0.00000 0.00000 0.00036 0.00036 0.01664 D6 3.13513 -0.00000 0.00000 -0.00000 -0.00000 3.13513 D7 0.00211 -0.00000 0.00000 0.00000 0.00000 0.00211 D8 0.00122 -0.00000 0.00000 -0.00004 -0.00004 0.00119 D9 -3.13180 -0.00000 0.00000 -0.00003 -0.00003 -3.13184 D10 -3.13955 0.00000 0.00000 -0.00000 -0.00000 -3.13956 D11 -0.00347 0.00000 0.00000 -0.00000 -0.00000 -0.00347 D12 -0.00664 0.00000 0.00000 0.00003 0.00003 -0.00661 D13 3.12944 0.00000 0.00000 0.00004 0.00004 3.12948 D14 0.00727 0.00000 0.00000 0.00001 0.00001 0.00728 D15 -3.12026 -0.00000 0.00000 -0.00001 -0.00001 -3.12027 D16 3.14035 0.00000 0.00000 0.00001 0.00001 3.14035 D17 0.01282 -0.00000 0.00000 -0.00002 -0.00002 0.01280 D18 0.01473 0.00000 0.00000 0.00004 0.00004 0.01477 D19 -3.11830 0.00000 0.00000 0.00004 0.00004 -3.11826 D20 -0.01021 0.00000 0.00000 0.00002 0.00002 -0.01019 D21 3.10701 0.00000 0.00000 0.00006 0.00006 3.10707 D22 3.11687 0.00000 0.00000 0.00004 0.00004 3.11692 D23 -0.04909 0.00000 0.00000 0.00008 0.00008 -0.04901 D24 0.00472 -0.00000 0.00000 -0.00002 -0.00002 0.00470 D25 -3.11626 -0.00000 0.00000 -0.00004 -0.00004 -3.11631 D26 -3.11200 -0.00000 0.00000 -0.00007 -0.00007 -3.11207 D27 0.05019 -0.00000 0.00000 -0.00008 -0.00008 0.05011 D28 -1.38439 -0.00000 0.00000 -0.00039 -0.00039 -1.38478 D29 2.76237 -0.00000 0.00000 -0.00038 -0.00038 2.76199 D30 0.68193 0.00000 0.00000 -0.00034 -0.00034 0.68159 D31 1.73225 -0.00000 0.00000 -0.00035 -0.00035 1.73190 D32 -0.40418 -0.00000 0.00000 -0.00034 -0.00034 -0.40452 D33 -2.48462 0.00000 0.00000 -0.00030 -0.00030 -2.48491 D34 0.00366 -0.00000 0.00000 -0.00000 -0.00000 0.00365 D35 -3.13249 -0.00000 0.00000 -0.00001 -0.00001 -3.13250 D36 3.12457 0.00000 0.00000 0.00001 0.00001 3.12459 D37 -0.01157 0.00000 0.00000 0.00001 0.00001 -0.01156 D38 3.09573 0.00000 0.00000 0.00011 0.00011 3.09584 D39 -1.08816 0.00000 0.00000 0.00013 0.00013 -1.08803 D40 0.93918 0.00000 0.00000 0.00017 0.00017 0.93935 D41 -1.06374 0.00000 0.00000 0.00010 0.00010 -1.06364 D42 1.03556 -0.00000 0.00000 0.00012 0.00012 1.03568 D43 3.06291 0.00000 0.00000 0.00015 0.00015 3.06306 D44 1.02630 -0.00000 0.00000 0.00008 0.00008 1.02638 D45 3.12560 -0.00000 0.00000 0.00010 0.00010 3.12570 D46 -1.13024 0.00000 0.00000 0.00013 0.00013 -1.13011 D47 -3.12322 0.00000 0.00000 0.00015 0.00015 -3.12307 D48 1.01852 -0.00000 0.00000 0.00010 0.00010 1.01862 D49 -1.05577 -0.00000 0.00000 0.00010 0.00010 -1.05567 D50 -2.89288 0.00000 0.00000 -0.00007 -0.00007 -2.89295 D51 0.25146 -0.00000 0.00000 -0.00026 -0.00026 0.25120 D52 1.27550 -0.00000 0.00000 -0.00014 -0.00014 1.27535 D53 -1.86335 -0.00000 0.00000 -0.00033 -0.00033 -1.86367 D54 -0.72059 0.00000 0.00000 -0.00006 -0.00006 -0.72065 D55 2.42375 0.00000 0.00000 -0.00025 -0.00025 2.42351 D56 -2.95120 -0.00000 0.00000 0.00200 0.00200 -2.94920 D57 -0.81470 0.00000 0.00000 0.00227 0.00227 -0.81243 D58 1.23718 0.00000 0.00000 0.00234 0.00234 1.23951 D59 0.18766 0.00000 0.00000 0.00218 0.00218 0.18984 D60 2.32416 0.00000 0.00000 0.00246 0.00246 2.32662 D61 -1.90715 0.00000 0.00000 0.00252 0.00252 -1.90463 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.003675 0.001800 NO RMS Displacement 0.000691 0.001200 YES Predicted change in Energy=-1.758380D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4212 -DE/DX = 0.0 ! ! R2 R(1,27) 1.0878 -DE/DX = 0.0 ! ! R3 R(1,28) 1.0937 -DE/DX = 0.0 ! ! R4 R(1,29) 1.0936 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3739 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4038 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3863 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3832 -DE/DX = 0.0 ! ! R9 R(4,25) 1.3646 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3978 -DE/DX = 0.0 ! ! R11 R(5,24) 1.0846 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3887 -DE/DX = 0.0 ! ! R13 R(6,11) 1.5142 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3966 -DE/DX = 0.0 ! ! R15 R(7,10) 1.081 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0816 -DE/DX = 0.0 ! ! R17 R(11,12) 1.5391 -DE/DX = 0.0 ! ! R18 R(11,21) 1.4206 -DE/DX = 0.0 ! ! R19 R(11,23) 1.0986 -DE/DX = 0.0 ! ! R20 R(12,13) 1.5183 -DE/DX = 0.0 ! ! R21 R(12,19) 1.0973 -DE/DX = 0.0 ! ! R22 R(12,20) 1.0946 -DE/DX = 0.0 ! ! R23 R(13,14) 1.5108 -DE/DX = 0.0 ! ! R24 R(13,18) 1.2162 -DE/DX = 0.0 ! ! R25 R(14,15) 1.0884 -DE/DX = 0.0 ! ! R26 R(14,16) 1.0929 -DE/DX = 0.0 ! ! R27 R(14,17) 1.0946 -DE/DX = 0.0 ! ! R28 R(21,22) 0.9688 -DE/DX = 0.0 ! ! R29 R(25,26) 0.9674 -DE/DX = 0.0 ! ! A1 A(2,1,27) 106.0848 -DE/DX = 0.0 ! ! A2 A(2,1,28) 111.0848 -DE/DX = 0.0 ! ! A3 A(2,1,29) 111.0724 -DE/DX = 0.0 ! ! A4 A(27,1,28) 109.4656 -DE/DX = 0.0 ! ! A5 A(27,1,29) 109.5098 -DE/DX = 0.0 ! ! A6 A(28,1,29) 109.5533 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.1355 -DE/DX = 0.0 ! ! A8 A(2,3,4) 114.179 -DE/DX = 0.0 ! ! A9 A(2,3,8) 126.1666 -DE/DX = 0.0 ! ! A10 A(4,3,8) 119.6528 -DE/DX = 0.0 ! ! A11 A(3,4,5) 119.8678 -DE/DX = 0.0 ! ! A12 A(3,4,25) 120.3467 -DE/DX = 0.0 ! ! A13 A(5,4,25) 119.7836 -DE/DX = 0.0 ! ! A14 A(4,5,6) 120.7538 -DE/DX = 0.0 ! ! A15 A(4,5,24) 118.0423 -DE/DX = 0.0 ! ! A16 A(6,5,24) 121.1989 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.103 -DE/DX = 0.0 ! ! A18 A(5,6,11) 119.4684 -DE/DX = 0.0 ! ! A19 A(7,6,11) 121.4135 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.5531 -DE/DX = 0.0 ! ! A21 A(6,7,10) 119.5452 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.8912 -DE/DX = 0.0 ! ! A23 A(3,8,7) 120.0666 -DE/DX = 0.0 ! ! A24 A(3,8,9) 120.5282 -DE/DX = 0.0 ! ! A25 A(7,8,9) 119.4045 -DE/DX = 0.0 ! ! A26 A(6,11,12) 111.1099 -DE/DX = 0.0 ! ! A27 A(6,11,21) 109.3705 -DE/DX = 0.0 ! ! A28 A(6,11,23) 108.259 -DE/DX = 0.0 ! ! A29 A(12,11,21) 110.623 -DE/DX = 0.0 ! ! A30 A(12,11,23) 107.9657 -DE/DX = 0.0 ! ! A31 A(21,11,23) 109.4583 -DE/DX = 0.0 ! ! A32 A(11,12,13) 114.194 -DE/DX = 0.0 ! ! A33 A(11,12,19) 109.0956 -DE/DX = 0.0 ! ! A34 A(11,12,20) 110.7403 -DE/DX = 0.0 ! ! A35 A(13,12,19) 107.4925 -DE/DX = 0.0 ! ! A36 A(13,12,20) 109.0512 -DE/DX = 0.0 ! ! A37 A(19,12,20) 105.8889 -DE/DX = 0.0 ! ! A38 A(12,13,14) 116.8603 -DE/DX = 0.0 ! ! A39 A(12,13,18) 121.9251 -DE/DX = 0.0 ! ! A40 A(14,13,18) 121.2144 -DE/DX = 0.0 ! ! A41 A(13,14,15) 110.1882 -DE/DX = 0.0 ! ! A42 A(13,14,16) 110.8739 -DE/DX = 0.0 ! ! A43 A(13,14,17) 109.234 -DE/DX = 0.0 ! ! A44 A(15,14,16) 110.3222 -DE/DX = 0.0 ! ! A45 A(15,14,17) 109.2359 -DE/DX = 0.0 ! ! A46 A(16,14,17) 106.9121 -DE/DX = 0.0 ! ! A47 A(11,21,22) 105.8268 -DE/DX = 0.0 ! ! A48 A(4,25,26) 107.7767 -DE/DX = 0.0 ! ! D1 D(27,1,2,3) 179.5096 -DE/DX = 0.0 ! ! D2 D(28,1,2,3) -61.6167 -DE/DX = 0.0 ! ! D3 D(29,1,2,3) 60.5895 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -178.5748 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) 0.9534 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 179.6297 -DE/DX = 0.0 ! ! D7 D(2,3,4,25) 0.1207 -DE/DX = 0.0 ! ! D8 D(8,3,4,5) 0.068 -DE/DX = 0.0 ! ! D9 D(8,3,4,25) -179.4411 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) -179.8833 -DE/DX = 0.0 ! ! D11 D(2,3,8,9) -0.1988 -DE/DX = 0.0 ! ! D12 D(4,3,8,7) -0.3785 -DE/DX = 0.0 ! ! D13 D(4,3,8,9) 179.3059 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) 0.4171 -DE/DX = 0.0 ! ! D15 D(3,4,5,24) -178.7784 -DE/DX = 0.0 ! ! D16 D(25,4,5,6) 179.9289 -DE/DX = 0.0 ! ! D17 D(25,4,5,24) 0.7334 -DE/DX = 0.0 ! ! D18 D(3,4,25,26) 0.8462 -DE/DX = 0.0 ! ! D19 D(5,4,25,26) -178.6633 -DE/DX = 0.0 ! ! D20 D(4,5,6,7) -0.5838 -DE/DX = 0.0 ! ! D21 D(4,5,6,11) 178.0221 -DE/DX = 0.0 ! ! D22 D(24,5,6,7) 178.5862 -DE/DX = 0.0 ! ! D23 D(24,5,6,11) -2.808 -DE/DX = 0.0 ! ! D24 D(5,6,7,8) 0.2693 -DE/DX = 0.0 ! ! D25 D(5,6,7,10) -178.5512 -DE/DX = 0.0 ! ! D26 D(11,6,7,8) -178.3085 -DE/DX = 0.0 ! ! D27 D(11,6,7,10) 2.871 -DE/DX = 0.0 ! ! D28 D(5,6,11,12) -79.342 -DE/DX = 0.0 ! ! D29 D(5,6,11,21) 158.2502 -DE/DX = 0.0 ! ! D30 D(5,6,11,23) 39.0525 -DE/DX = 0.0 ! ! D31 D(7,6,11,12) 99.2306 -DE/DX = 0.0 ! ! D32 D(7,6,11,21) -23.1772 -DE/DX = 0.0 ! ! D33 D(7,6,11,23) -142.3749 -DE/DX = 0.0 ! ! D34 D(6,7,8,3) 0.2092 -DE/DX = 0.0 ! ! D35 D(6,7,8,9) -179.4787 -DE/DX = 0.0 ! ! D36 D(10,7,8,3) 179.0257 -DE/DX = 0.0 ! ! D37 D(10,7,8,9) -0.6623 -DE/DX = 0.0 ! ! D38 D(6,11,12,13) 177.3786 -DE/DX = 0.0 ! ! D39 D(6,11,12,19) -62.3395 -DE/DX = 0.0 ! ! D40 D(6,11,12,20) 53.8208 -DE/DX = 0.0 ! ! D41 D(21,11,12,13) -60.9419 -DE/DX = 0.0 ! ! D42 D(21,11,12,19) 59.3401 -DE/DX = 0.0 ! ! D43 D(21,11,12,20) 175.5004 -DE/DX = 0.0 ! ! D44 D(23,11,12,13) 58.8073 -DE/DX = 0.0 ! ! D45 D(23,11,12,19) 179.0892 -DE/DX = 0.0 ! ! D46 D(23,11,12,20) -64.7504 -DE/DX = 0.0 ! ! D47 D(6,11,21,22) -178.939 -DE/DX = 0.0 ! ! D48 D(12,11,21,22) 58.3625 -DE/DX = 0.0 ! ! D49 D(23,11,21,22) -60.4857 -DE/DX = 0.0 ! ! D50 D(11,12,13,14) -165.754 -DE/DX = 0.0 ! ! D51 D(11,12,13,18) 14.393 -DE/DX = 0.0 ! ! D52 D(19,12,13,14) 73.0724 -DE/DX = 0.0 ! ! D53 D(19,12,13,18) -106.7807 -DE/DX = 0.0 ! ! D54 D(20,12,13,14) -41.2903 -DE/DX = 0.0 ! ! D55 D(20,12,13,18) 138.8566 -DE/DX = 0.0 ! ! D56 D(12,13,14,15) -168.9769 -DE/DX = 0.0 ! ! D57 D(12,13,14,16) -46.5488 -DE/DX = 0.0 ! ! D58 D(12,13,14,17) 71.0188 -DE/DX = 0.0 ! ! D59 D(18,13,14,15) 10.8773 -DE/DX = 0.0 ! ! D60 D(18,13,14,16) 133.3054 -DE/DX = 0.0 ! ! D61 D(18,13,14,17) -109.127 -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 0.145397D+01 0.369563D+01 0.123273D+02 x -0.914612D+00 -0.232471D+01 -0.775440D+01 y 0.111916D+01 0.284463D+01 0.948865D+01 z -0.158102D+00 -0.401856D+00 -0.134045D+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 0.149408D+03 0.221400D+02 0.246340D+02 aniso 0.828517D+02 0.122773D+02 0.136604D+02 xx 0.171141D+03 0.253605D+02 0.282174D+02 yx 0.452271D+01 0.670196D+00 0.745694D+00 yy 0.108387D+03 0.160613D+02 0.178706D+02 zx 0.312807D+02 0.463532D+01 0.515749D+01 zy -0.506424D+01 -0.750443D+00 -0.834980D+00 zz 0.168696D+03 0.249982D+02 0.278142D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.43601250 -0.58146157 0.62731541 8 -1.61669519 -2.03352136 -0.31665313 6 -1.08816001 -3.99104343 -1.93828974 6 -3.23214730 -5.28115889 -2.81939313 6 -2.95674782 -7.28336906 -4.47694050 6 -0.56058088 -8.05395771 -5.27793880 6 1.55249981 -6.76587602 -4.40494507 6 1.29249841 -4.73419314 -2.74058322 1 2.96105194 -3.74566332 -2.09525051 1 3.40911194 -7.32195083 -5.05048552 6 -0.31765746 -10.30611439 -7.02618652 6 -0.54349522 -12.80414231 -5.55370510 6 -0.43727412 -15.15250448 -7.19877770 6 -1.26396842 -17.60718430 -5.99790227 1 -0.77002000 -19.19267784 -7.21128001 1 -0.40836971 -17.83811996 -4.13234707 1 -3.31333717 -17.57398155 -5.71991715 8 0.28245207 -15.07673143 -9.38005782 1 1.01157405 -12.92917118 -4.18758636 1 -2.28362743 -12.84075432 -4.43593455 8 2.03128656 -10.17998730 -8.31974710 1 2.07088984 -11.63798305 -9.42628667 1 -1.86999307 -10.23157708 -8.40253380 1 -4.65261602 -8.21585643 -5.15194655 8 -5.58954280 -4.55852115 -2.06399059 1 -5.40267620 -3.11959123 -0.95199790 1 -0.39329024 0.85438601 1.84246083 1 1.73071505 -1.75442424 1.73170209 1 1.47086455 0.33054124 -0.91170045 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.145397D+01 0.369563D+01 0.123273D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.145397D+01 0.369563D+01 0.123273D+02 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 0.149408D+03 0.221400D+02 0.246340D+02 aniso 0.828517D+02 0.122773D+02 0.136604D+02 xx 0.138219D+03 0.204820D+02 0.227893D+02 yx 0.268720D+01 0.398202D+00 0.443059D+00 yy 0.175326D+03 0.259806D+02 0.289073D+02 zx -0.738269D+01 -0.109400D+01 -0.121724D+01 zy 0.414666D+02 0.614472D+01 0.683692D+01 zz 0.134679D+03 0.199573D+02 0.222055D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-311+G(2d,p)\C11H14O4\ESSELMAN\17-Ma y-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311 +G(2d,p) Freq\\C11H14O4 S vanillin acetone aldol addition product\\0,1 \C,0.073938411,0.4995511575,0.0556073997\O,0.0251481675,-0.0015315662, 1.3846773756\C,1.1971951546,-0.0575868543,2.0993949302\C,1.0589899133, -0.5940603655,3.3892687734\C,2.1671707575,-0.7122300828,4.2085178425\C ,3.4273458343,-0.2948809338,3.7708611575\C,3.5582024455,0.2316481025,2 .4925704145\C,2.4461825143,0.3488898717,1.655798697\H,2.5707652528,0.7 537690184,0.6605943148\H,4.5334351439,0.5347744779,2.1381967747\C,4.61 24276371,-0.3959133664,4.7079485229\C,4.6226981596,0.7671827538,5.7158 972029\C,5.7491455245,0.7002896072,6.7317391711\C,5.6353260479,1.60321 89852,7.9376703693\H,6.5737292963,1.6137962831,8.4888735972\H,5.358873 6303,2.6177274658,7.6395802389\H,4.8376774957,1.2346693598,8.590335144 3\O,6.702666813,-0.0405396686,6.5868107037\H,4.7260652541,1.7138082238 ,5.1705707232\H,3.6668787519,0.8293615035,6.2457390089\O,5.8132676158, -0.4110586184,3.9491019535\H,6.5320202778,-0.4933758037,4.5934652361\H ,4.5250640185,-1.3336323415,5.2735199295\H,2.0302187134,-1.1493169162, 5.1916947326\O,-0.1617315585,-1.0092067433,3.8361745197\H,-0.800821200 1,-0.8676346231,3.1238770979\H,-0.9445986622,0.4490679404,-0.323112181 8\H,0.417993525,1.5376079264,0.0388578109\H,0.7276610893,-0.1128920148 ,-0.5717907153\\Version=ES64L-G16RevC.01\State=1-A\HF=-728.7169132\RMS D=6.897e-09\RMSF=3.724e-06\ZeroPoint=0.2349292\Thermal=0.250329\ETot=- 728.4665842\HTot=-728.46564\GTot=-728.5259284\Dipole=-0.914612,1.11916 22,-0.1581025\DipoleDeriv=0.2434717,-0.0057948,-0.0212156,-0.1364761,0 .3750869,-0.2483619,0.3238226,-0.1628852,0.9651979,-1.1131128,0.087870 3,-0.7675792,0.1238073,-0.3262634,0.2731462,-0.7298272,0.2372338,-1.34 22292,0.8077984,-0.1306778,0.7866981,-0.1958262,0.0323407,-0.0600145,0 .871776,-0.0173157,0.5848713,1.204661,0.3743612,-0.2800458,0.4523221,0 .1772552,-0.0441165,-0.5870982,-0.1111195,0.0035242,-0.1626052,-0.0578 065,0.0988209,0.0508164,-0.1204766,-0.0444714,-0.1459621,-0.1132255,-0 .0242676,0.0422007,0.0848388,0.0196198,-0.0030743,-0.0869265,-0.068426 ,0.1443793,-0.0251099,0.0825818,-0.1071985,-0.025663,-0.0182165,-0.000 2766,-0.1325962,-0.0222205,-0.1412577,-0.0430538,-0.126193,-0.0278233, 0.0602242,-0.104795,0.0048124,-0.1294762,-0.0668744,0.0487811,-0.04171 96,-0.0166984,0.0840275,-0.0140255,0.005085,0.0012344,0.1084328,0.0761 293,-0.0159483,0.0676806,-0.0587127,0.0184635,-0.0378291,0.0400293,-0. 0418788,0.1125228,0.017323,0.048047,0.0326982,0.0845046,0.7826661,-0.0 396813,-0.0200522,-0.021532,0.3794288,0.0675562,-0.0713612,0.0822153,0 .4798176,-0.2778787,0.0558718,-0.319423,0.1603286,-0.016117,-0.0373289 ,-0.2385698,-0.0898222,-0.260986,0.9561356,-0.3652248,0.3063622,-0.432 2642,0.6151378,0.3337803,0.2723413,0.3930101,0.9962409,-0.0130179,0.04 41527,0.0147922,0.0333909,-0.087194,-0.2062662,-0.0037697,-0.2512291,- 0.3322584,-0.0378068,-0.0157582,-0.0988344,0.0125854,0.0609222,-0.0277 818,-0.0618119,-0.0348866,0.0003674,0.0790014,0.0242974,-0.036539,0.04 58133,-0.0466297,0.0217148,-0.0169617,0.0675901,0.0373246,-0.0021788,- 0.0576088,0.0495364,-0.0578379,0.0470227,0.028147,0.044596,-0.0101364, 0.0343096,-0.881216,0.3287703,-0.0847561,0.3285819,-0.634755,-0.176992 2,-0.1219645,-0.1939041,-0.6969639,0.0561126,-0.0278101,-0.0059975,-0. 0319225,-0.034295,-0.0060501,-0.008967,0.0621565,0.0359142,-0.0370164, 0.0269295,0.070953,-0.0210826,0.0594297,-0.0237137,0.0776084,-0.025521 8,0.0081455,-0.9560074,0.0356662,0.0404,0.0446435,-0.4747422,-0.076680 4,0.1050365,-0.1351196,-0.577174,0.3195118,-0.0038945,0.0295098,-0.018 8715,0.3099615,0.0610316,0.0078058,0.1120341,0.402604,-0.0406225,-0.01 64146,0.0137066,-0.0375219,-0.0986975,0.0725836,0.0056329,0.0634472,-0 .0836362,0.0850791,-0.0029218,0.0050967,-0.0008612,0.100812,0.0783317, 0.008338,0.0723706,-0.041696,-1.3978458,-0.3346372,0.218674,-0.3371484 ,-0.4322947,0.0458531,0.3363237,0.0730766,-0.3286184,0.3868433,0.03328 41,-0.0275332,0.0193999,0.3062895,0.0027416,-0.0169405,0.0071927,0.273 7985,-0.0968909,0.0051541,-0.1140362,-0.0153583,0.0850427,0.0098002,-0 .0532288,0.0194035,0.0087979,0.0654521,-0.0865988,0.0585436,-0.0049553 ,-0.1230502,0.0690784,-0.0568408,-0.0284904,-0.0310708,0.0197962,0.060 926,0.141196,0.0791515,-0.0261712,-0.0479184,-0.0239791,-0.00657,-0.07 74954\Polar=171.1411813,4.5227072,108.3867139,31.280684,-5.064238,168. 695905\Quadrupole=-8.2107426,-2.9060929,11.1168355,2.4350377,6.9257877 ,1.6183454\PG=C01 [X(C11H14O4)]\NImag=0\\0.61431608,0.00261963,0.55050 118,0.01613437,0.04288363,0.45786456,-0.08860024,-0.00495513,-0.002465 82,0.35309833,-0.01665841,-0.07868637,0.04930563,0.01442992,0.11452552 ,0.02959341,0.05470982,-0.19109006,0.10116289,-0.12486817,0.44739496,- 0.00212226,0.00643989,-0.01579389,-0.22523044,-0.00271114,-0.08479125, 0.67421811,0.01474788,-0.00492505,0.00781584,-0.01454362,-0.04858124,0 .02242767,0.10119676,0.22902788,-0.03837329,0.00388092,-0.03335566,-0. 05197713,0.02785848,-0.13678096,-0.00018112,-0.17858570,0.59804118,-0. 00748067,-0.00243344,0.00161647,-0.01790261,0.01443795,-0.04957907,-0. 10483377,-0.02759495,0.05352641,0.70349313,-0.00177356,0.00176046,-0.0 0019521,0.00226205,0.00409646,0.00948205,0.00232677,-0.10283103,0.0789 4961,0.07693388,0.22979204,-0.00026821,-0.00042134,0.00330669,-0.01859 661,0.01590181,-0.04122629,-0.02218483,0.06331143,-0.24571416,0.077321 72,-0.17236084,0.61739919,0.00042247,0.00019333,-0.00056442,0.00540498 ,-0.00317997,0.00843752,0.03490493,0.03027918,-0.06157032,-0.24476111, -0.00555091,-0.07300554,0.66420975,0.00047054,0.00067461,0.00060248,-0 .00152423,0.00224172,0.00408282,0.01348534,0.00669116,0.00246061,0.020 31634,-0.07671329,0.04379472,0.09059681,0.22725161,-0.00123416,0.00059 528,-0.00115223,0.00470868,0.00314520,-0.00181382,-0.02059682,0.009563 56,-0.02839918,-0.13742166,0.03163631,-0.20837254,0.03699979,-0.205260 09,0.64366045,0.00008432,-0.00061308,0.00143063,-0.00593606,0.00118793 ,-0.00478674,-0.01521853,-0.01472282,0.03059747,-0.05527556,0.00388063 ,-0.03986299,-0.27122690,-0.07165863,0.07622527,0.62016935,0.00004130, 0.00031548,0.00014415,-0.00078672,-0.00065645,-0.00218712,-0.01424550, -0.01323612,0.02062623,-0.01323342,0.01150182,-0.02963849,-0.04858982, -0.08974263,0.04453090,0.08407869,0.24990072,-0.00026022,0.00007001,0. 00013383,0.00096130,-0.00138298,0.00263515,0.02805192,0.01924963,-0.03 889602,0.00449829,-0.02174403,0.05853854,0.02247112,0.03592812,-0.1358 1048,0.01062905,-0.15947197,0.60537255,0.00040045,-0.00051484,0.001289 92,-0.00145487,-0.00145131,-0.00020771,-0.05658900,-0.01502091,0.00940 614,-0.00474172,0.00943752,-0.02437577,0.01561449,-0.01251075,0.031279 08,-0.12687253,-0.02895242,0.04145473,0.70575794,0.00019393,0.00017276 ,0.00074011,-0.00232533,0.00437362,0.00445297,0.00152541,0.01183521,-0 .01992238,0.00920234,-0.00765510,0.01670483,-0.02832107,-0.00003954,0. 01304429,-0.00689510,-0.10175334,0.09052051,0.10221155,0.21582521,-0.0 0046079,0.00025228,-0.00066943,0.00186678,0.00499978,-0.00547253,-0.03 246319,-0.02758843,0.05972840,-0.02279281,0.01695359,-0.05635754,0.071 14765,0.02011493,-0.00888060,-0.01094903,0.08096308,-0.28338642,0.0058 1096,-0.17738370,0.59531970,-0.00153594,-0.00113637,0.00286290,-0.0397 1388,-0.00891467,0.00167384,-0.27598145,-0.05120477,0.02630232,0.01731 825,-0.02773891,0.07575324,-0.05598564,-0.00677009,-0.00528465,0.03738 073,0.03011001,-0.05795467,-0.24571104,-0.00830163,-0.06917523,0.64272 628,0.00082748,0.00004255,-0.00181903,0.00184630,0.00598104,-0.0023841 7,-0.07462926,-0.08941019,0.04165567,-0.01054803,-0.00322595,0.0165515 6,-0.00524161,-0.00344011,-0.00047926,0.01227403,0.00672977,0.00760150 ,0.01355880,-0.06991034,0.03576083,0.08772849,0.21640666,-0.00270180,- 0.00296056,0.00566078,-0.02677189,-0.00772426,0.01113376,0.08876370,0. 05399934,-0.15545890,0.03321653,0.00809646,0.00099251,-0.01289344,-0.0 0200655,-0.00427597,-0.01683182,0.01522008,-0.04013677,-0.12548324,0.0 2525998,-0.18390334,0.02281792,-0.20033652,0.65294387,-0.00167458,-0.0 0047265,0.00058011,0.00184126,0.00141933,-0.00149020,0.00304013,-0.010 43698,0.02696234,-0.00451848,-0.00190368,-0.00002059,-0.00139740,-0.00 006870,-0.00000921,-0.00345641,-0.00043757,-0.00375713,0.00756985,0.01 006533,-0.02358399,-0.06280560,-0.01735750,0.03021419,0.06170328,0.000 34533,-0.00035306,0.00039666,0.00100303,-0.00238391,-0.00115275,-0.000 26756,0.00018179,0.00904196,-0.00234537,0.00480806,0.00151770,0.000047 88,-0.00076644,-0.00056848,-0.00014139,0.00527684,0.00184710,-0.000498 03,0.00162830,0.00153572,-0.01759957,-0.07478688,0.10448874,0.01850318 ,0.07030165,-0.00164412,0.00002156,-0.00107797,0.00008523,-0.00094521, -0.00055782,-0.00003411,0.00399642,-0.00671503,0.00105190,0.00165249,0 .00200447,-0.00013653,-0.00060401,0.00048522,-0.00384857,0.00128559,0. 00033488,0.00365840,0.00687731,-0.01377205,0.03136895,0.10494315,-0.28 964275,-0.02924587,-0.11560459,0.30970138,0.00001494,-0.00016419,0.000 46626,-0.00127267,-0.00038926,0.00013150,-0.00077544,0.00035257,-0.003 70343,-0.00005604,0.00028934,-0.00041401,0.00144778,-0.00057162,-0.000 10412,0.00125034,-0.00121326,0.00241007,-0.28597768,-0.07637270,0.0841 1332,-0.01722157,-0.00671644,0.00849616,0.00091860,0.00067787,0.000199 34,0.30381362,0.00000665,-0.00007021,-0.00003236,0.00007700,0.00061424 ,0.00014489,-0.00010478,0.00515725,0.00198614,0.00041828,-0.00082618,- 0.00013565,-0.00044714,0.00414589,0.00413556,-0.01097336,0.00018021,0. 00411725,-0.07453761,-0.05953631,0.03355029,0.00318478,0.00295422,-0.0 0097004,0.00060239,-0.00318384,-0.00162215,0.08234519,0.05402290,0.000 04513,-0.00012744,0.00028330,-0.00138133,-0.00014567,0.00036065,-0.002 98663,0.00219515,-0.00139343,-0.00084884,-0.00009973,-0.00112923,-0.00 084730,0.00374839,-0.00419681,0.02723051,0.00780643,-0.00428039,0.0831 6294,0.03459451,-0.08727031,-0.01872799,-0.00617358,0.00914676,0.00080 032,-0.00149939,0.00047772,-0.08895942,-0.03889997,0.08828715,0.000106 22,0.00047170,-0.00127054,0.00247510,-0.00041873,0.00224961,-0.0024759 0,0.00029135,-0.00119064,-0.00211907,-0.00191459,0.00324136,-0.0264820 0,-0.00046627,-0.01540710,-0.14070523,0.00178686,-0.05714275,0.0065347 3,0.00530680,-0.00725461,0.00123063,-0.00209362,0.00308480,0.00076506, -0.00045469,0.00066292,-0.00101254,-0.00053586,0.00227415,0.48999428,0 .00002673,-0.00019507,0.00022938,-0.00043458,-0.00018015,-0.00054015,0 .00015900,-0.00115597,0.00029430,-0.00212603,0.00385116,0.00256248,-0. 00686399,0.00237075,-0.00671184,0.00442940,-0.07565605,0.01572962,0.01 133717,0.00196085,0.00779162,-0.00168072,0.00486093,0.00455545,0.00042 997,0.00033815,0.00052467,0.00043750,-0.00312044,-0.00118257,0.0136528 3,0.51733662,-0.00004352,0.00010324,-0.00041941,0.00078069,-0.00044178 ,0.00073391,0.00088542,0.00140183,-0.00343318,0.00365515,0.00295943,0. 00330326,0.00081952,-0.00259024,0.01066482,-0.04367602,0.01487549,-0.1 3326572,-0.02539776,0.00254005,-0.01774900,0.00033486,0.00303675,-0.00 324663,-0.00095377,0.00008680,-0.00042900,-0.00016788,-0.00124157,-0.0 0042337,0.01924039,-0.07862924,0.48961110,-0.00004933,-0.00032740,0.00 079818,-0.00175552,0.00019180,-0.00139715,0.00147739,0.00005578,0.0000 3417,0.00083087,0.00095390,0.00007961,-0.00047091,0.00040011,-0.001697 27,-0.00072651,-0.01903016,-0.01797138,-0.00118791,-0.00110983,0.00057 566,-0.00125340,0.00093676,0.00030064,-0.00013024,0.00014673,-0.000103 46,0.00000167,-0.00036126,-0.00040612,-0.07759688,-0.00864859,-0.00938 859,0.52145712,0.00002699,0.00012468,-0.00027148,0.00058092,-0.0001136 1,0.00051785,0.00002508,0.00033423,-0.00047584,0.00014647,-0.00029368, 0.00025658,0.00013523,0.00007928,-0.00006747,-0.00701116,0.00229253,-0 .00324640,0.00187645,-0.00062186,0.00191460,-0.00068172,-0.00043425,-0 .00013922,0.00009813,-0.00000239,0.00012713,-0.00009118,0.00021057,0.0 0017613,-0.00099369,-0.13230335,-0.03586028,-0.00472438,0.49700752,-0. 00001005,-0.00015417,0.00035390,-0.00067270,0.00011459,-0.00063125,0.0 0054237,-0.00010544,0.00043661,0.00030896,0.00068420,-0.00031286,0.001 30250,-0.00052835,-0.00129143,-0.01017596,-0.01762808,-0.01956235,-0.0 0023216,-0.00100574,0.00105707,-0.00049485,0.00076557,0.00022793,-0.00 001828,0.00007571,-0.00003098,0.00016922,-0.00035753,-0.00024085,-0.00 479382,-0.03450091,-0.09687984,-0.05217706,-0.01894183,0.47717984,0.00 003109,0.00022745,-0.00067063,0.00115031,-0.00021188,0.00117491,-0.000 71004,0.00010465,-0.00078655,-0.00102303,-0.00056391,0.00039901,0.0004 4750,0.00026524,0.00039996,-0.00104083,0.00261155,-0.00042418,0.000355 96,0.00021950,0.00024851,-0.00014327,-0.00004584,-0.00012822,0.0000313 6,-0.00004545,0.00008794,0.00006867,-0.00022023,0.00005432,0.00911268, -0.01016975,-0.01025144,-0.11619898,-0.01082874,-0.03133242,0.68575326 ,-0.00002988,-0.00006970,0.00021636,-0.00040444,0.00003302,-0.00035022 ,0.00055276,0.00014854,-0.00035078,0.00023212,0.00018220,0.00047054,-0 .00038965,-0.00005451,-0.00044304,0.00160395,-0.00450857,-0.00312080,- 0.00024329,-0.00027706,0.00014919,-0.00065486,0.00039819,-0.00007302,- 0.00006252,0.00006963,-0.00002192,0.00001347,-0.00009492,-0.00031497,- 0.02823008,0.00537656,-0.01515186,-0.01134704,-0.08837037,-0.01243771, -0.28212462,0.52173870,0.00000284,0.00018641,-0.00050871,0.00086807,-0 .00019498,0.00087070,-0.00077444,-0.00003836,-0.00047866,-0.00165643,- 0.00002110,0.00003448,0.00061447,0.00027296,0.00077087,-0.00051242,-0. 00288585,-0.00179237,-0.00001439,0.00006194,0.00000240,0.00018557,0.00 019234,0.00021037,0.00002069,-0.00004150,0.00006567,-0.00002893,-0.000 06812,-0.00029865,-0.01626283,-0.00351887,-0.02359948,-0.03803988,-0.0 1055212,-0.13774521,0.01585776,0.12382069,0.43898644,-0.00000785,-0.00 005145,0.00012059,-0.00025007,0.00003353,-0.00022576,0.00011051,-0.000 04833,0.00017644,0.00006206,0.00015145,-0.00013683,0.00000839,0.000066 90,-0.00008892,0.00044948,-0.00129056,-0.00038585,-0.00022811,-0.00001 543,-0.00012051,0.00003098,0.00010037,0.00004636,-0.00001624,0.0000056 2,-0.00002861,0.00000934,-0.00002484,-0.00005049,-0.00414980,0.0026660 9,-0.00312627,0.00830391,-0.01196289,-0.02141696,-0.08383991,-0.010877 32,-0.01667421,0.57798620,0.00000667,-0.00000350,0.00001812,-0.0000426 9,0.00000669,-0.00003566,-0.00002008,-0.00003687,0.00014442,0.00004967 ,0.00001147,-0.00012733,0.00004150,0.00004948,-0.00003695,-0.00025707, 0.00023986,0.00038873,0.00000261,0.00001109,-0.00002402,0.00010957,-0. 00005665,0.00002946,0.00000640,-0.00000299,-0.00000222,-0.00000142,0.0 0001390,0.00007007,0.00238206,-0.00003087,0.00026386,0.00365039,0.0121 6067,-0.00608726,-0.00978802,-0.11125322,-0.04118264,-0.01308168,0.504 79160,-0.00000733,-0.00010331,0.00023559,-0.00046883,0.00008155,-0.000 42410,0.00036183,-0.00004119,0.00021046,0.00036697,0.00019217,-0.00011 855,-0.00005752,0.00004047,-0.00026384,0.00044716,-0.00078994,-0.00041 172,-0.00019055,-0.00011763,0.00002706,-0.00016270,0.00007750,-0.00002 933,-0.00002523,0.00002026,-0.00004069,0.00003016,-0.00004870,0.000014 02,-0.00325305,0.00204166,0.00026103,-0.00523481,-0.01779940,-0.013002 66,-0.01226505,-0.03963752,-0.15599933,0.03940073,-0.03541548,0.483226 07,-0.00000016,-0.00001256,0.00003818,-0.00006200,0.00001251,-0.000065 32,0.00004643,-0.00000664,0.00004915,0.00005565,0.00001958,-0.00002951 ,0.00000388,-0.00001127,-0.00002892,-0.00002252,-0.00003133,0.00003407 ,-0.00000095,-0.00001778,0.00001310,-0.00000804,-0.00000555,-0.0000027 9,-0.00000079,0.00000280,-0.00000404,0.00000227,0.00000311,0.00000767, 0.00015880,0.00046689,0.00039152,0.00041875,0.00018441,0.00024461,0.00 167547,0.00099996,0.00231302,-0.25175481,-0.00212732,-0.11996154,0.269 34666,-0.00000178,-0.00001499,0.00003141,-0.00007115,0.00001068,-0.000 06179,0.00003385,-0.00001448,0.00004967,0.00003731,0.00004147,-0.00004 167,0.00000198,0.00000418,-0.00002899,0.00007772,-0.00023343,-0.000079 36,-0.00005117,-0.00000631,-0.00002608,0.00000378,0.00002239,0.0000080 3,-0.00000336,0.00000102,-0.00000780,0.00000504,-0.00000784,-0.0000043 1,-0.00068310,0.00058125,-0.00063061,0.00140205,-0.00099338,-0.0026317 4,-0.02002395,-0.00017750,-0.00997136,0.00069479,-0.04916622,0.0001787 8,0.00131170,0.04721801,-0.00000375,-0.00003248,0.00007563,-0.00015192 ,0.00002297,-0.00013739,0.00009995,-0.00001561,0.00007737,0.00008592,0 .00007160,-0.00005371,-0.00001599,0.00003350,-0.00007305,0.00022482,-0 .00042895,-0.00017178,-0.00009741,-0.00003090,-0.00002206,-0.00003050, 0.00003843,0.00000563,-0.00001041,0.00000621,-0.00001491,0.00000704,-0 .00001840,-0.00000677,-0.00165905,0.00089602,-0.00037793,0.00213817,-0 .00474731,-0.00312131,-0.02688264,0.00053492,-0.01695112,-0.11672042,- 0.00142332,-0.11377900,0.12930531,0.00286675,0.12316754,0.00000073,0.0 0000058,-0.00000757,-0.00000775,-0.00000077,0.00000644,0.00000145,-0.0 0000271,-0.00000143,0.00001495,0.00000646,-0.00001313,-0.00001579,0.00 001711,0.00000729,0.00001145,0.00002040,0.00000494,0.00000498,-0.00000 206,-0.00000222,-0.00000297,-0.00000096,0.00000202,0.00000120,-0.00000 037,0.00000046,0.00000157,0.00000284,0.00000584,-0.00011368,-0.0000993 1,0.00025850,-0.00000185,0.00036860,-0.00078437,-0.00425339,0.00356961 ,0.00174677,-0.06051535,0.06083037,-0.02450662,-0.00430481,0.02579250, -0.00570346,0.06218210,0.00000011,0.00000241,-0.00001811,0.00002533,-0 .00000185,0.00002772,-0.00003076,-0.00000358,-0.00000812,-0.00002855,- 0.00001040,-0.00000534,0.00000094,0.00000445,0.00001799,-0.00008259,0. 00002747,-0.00000481,0.00000244,0.00001664,-0.00001282,0.00001599,0.00 000024,0.00000488,0.00000149,-0.00000407,-0.00000024,0.00000496,-0.000 01106,0.00000433,0.00043861,-0.00003739,-0.00051484,0.00033914,0.00181 639,0.00011494,0.00566658,-0.01690935,0.00965629,0.05960647,-0.2714756 0,0.06604823,-0.00042751,0.00283347,-0.00050764,-0.06778758,0.29496236 ,-0.00000021,0.00000776,-0.00002047,0.00004217,-0.00000731,0.00003685, -0.00003722,0.00000246,-0.00001449,-0.00004249,-0.00002328,0.00000589, 0.00001331,0.00000631,0.00000696,-0.00010434,0.00009969,0.00007135,0.0 0001390,0.00001502,0.00000149,0.00001621,-0.00000795,0.00000277,0.0000 0166,-0.00000393,0.00000118,0.00000099,-0.00000495,0.00000399,0.000667 56,-0.00004465,0.00008760,0.00036799,0.00261043,-0.00099175,0.00635157 ,-0.02510159,0.01346926,-0.02406850,0.06434905,-0.06493733,-0.00159974 ,0.01430748,-0.00454306,0.02135641,-0.07276860,0.06911660,-0.00000050, -0.00000305,0.00000112,-0.00000584,0.00000215,-0.00000373,0.00000335,0 .00000210,0.00000134,0.00001687,-0.00000108,-0.00000421,-0.00000990,0. 00000559,-0.00000249,0.00001986,0.00002842,0.00001944,0.00000068,-0.00 000759,0.00000471,-0.00000228,-0.00000008,-0.00000073,-0.00000079,-0.0 0000011,-0.00000067,-0.00000017,-0.00000053,0.00000282,-0.00001012,0.0 0001328,0.00014520,-0.00088829,0.00076759,-0.00023132,-0.00418326,0.00 220333,0.00242954,-0.18174223,-0.06778874,0.11080206,-0.01760715,-0.00 927986,0.01716522,0.00592736,0.00240559,-0.00550010,0.19631024,-0.0000 0057,0.00000073,0.00000228,0.00000430,-0.00000296,0.00000141,0.0000103 9,0.00001069,-0.00001995,-0.00000229,-0.00001158,0.00002954,0.00000044 ,-0.00000049,-0.00003130,0.00001787,0.00000327,-0.00002522,0.00000340, -0.00000723,0.00001286,-0.00002206,0.00000196,-0.00000416,-0.00000183, 0.00000174,0.00000047,0.00000151,-0.00000595,-0.00000067,0.00007382,0. 00006384,0.00006382,-0.00161021,-0.00125521,0.00140545,0.01746501,0.00 848805,-0.01177636,-0.06438908,-0.06805590,0.04948727,0.00046163,-0.00 088274,-0.00060596,-0.02293857,-0.01013535,0.01901153,0.07158810,0.076 51031,0.00000034,0.00000198,-0.00001198,-0.00000158,-0.00000568,0.0000 1973,0.00001312,0.00001149,-0.00003928,0.00000135,-0.00000390,0.000025 80,-0.00001546,0.00003665,-0.00004190,0.00005647,-0.00000984,-0.000070 84,-0.00000334,-0.00001251,0.00000951,-0.00003456,0.00000127,0.0000038 5,-0.00000189,0.00000123,0.00000149,0.00000324,-0.00000987,0.00000687, -0.00036574,-0.00040877,0.00010327,-0.00130527,-0.00168868,0.00092392, 0.02084969,0.01240103,-0.01466088,0.11341482,0.05347494,-0.13895326,-0 .01154268,-0.00622734,0.01146610,0.00582466,0.00303425,-0.00539707,-0. 12489615,-0.05650348,0.14739877,-0.00002270,-0.00013593,0.00044840,-0. 00070293,0.00014307,-0.00075035,0.00056829,0.00001407,0.00037652,0.000 82341,0.00024531,-0.00010834,-0.00003087,-0.00033674,-0.00037487,0.001 13435,-0.00062060,0.00011917,-0.00020851,-0.00037148,0.00008734,-0.000 09647,-0.00004745,-0.00007182,-0.00003501,0.00004940,-0.00004481,-0.00 009425,0.00017520,-0.00002370,-0.00295315,0.00438659,0.00822021,-0.038 26063,0.03545136,-0.01184475,-0.46152461,0.29284016,0.04516344,-0.0061 6053,0.02851837,0.01339435,0.00155349,0.00049208,0.00178506,0.00114513 ,0.00058216,0.00339661,0.00170236,-0.00078875,-0.00120542,0.50948140,0 .00001092,-0.00000964,-0.00006854,0.00004962,0.00000040,0.00008900,-0. 00017338,-0.00011604,0.00012685,-0.00023362,0.00001844,-0.00023733,0.0 0007423,0.00025164,0.00024603,-0.00001266,0.00142448,0.00019593,-0.000 32026,0.00027392,-0.00030206,0.00018625,-0.00004142,0.00001012,-0.0000 0387,-0.00003220,-0.00002321,0.00003650,-0.00012309,0.00014442,0.00425 257,-0.00367645,-0.00267807,0.02822185,0.00473672,0.00285645,0.2934854 5,-0.30641012,-0.05787573,0.03789727,-0.01657132,-0.02298726,-0.000768 69,0.00101871,0.00324119,0.00089347,-0.00147382,-0.00205364,0.00086904 ,-0.00492751,-0.00390963,-0.35755390,0.32139040,0.00000460,-0.00013246 ,0.00031932,-0.00063849,0.00010833,-0.00056962,0.00037359,-0.00012674, 0.00052224,0.00066746,0.00016269,-0.00035259,-0.00010428,0.00015077,-0 .00044240,-0.00011054,0.00055609,0.00079684,-0.00018241,0.00005148,-0. 00023279,-0.00000578,-0.00003277,0.00006622,-0.00001198,0.00001950,-0. 00005561,0.00006636,-0.00018386,0.00033025,0.00729500,0.00074339,-0.00 148948,-0.02356383,0.01124097,0.02050648,0.04250938,-0.05604375,-0.109 35099,0.03022763,-0.03456596,0.00511767,0.00105321,0.00261495,0.003957 79,0.00188016,-0.00489697,-0.00657991,0.00111943,-0.00078643,-0.000936 20,-0.04376467,0.07909081,0.10043452,-0.00000031,-0.00000818,-0.000030 18,0.00003627,0.00000633,0.00003164,-0.00003098,0.00001055,-0.00007200 ,0.00002295,-0.00003441,-0.00000525,-0.00038925,-0.00009160,0.00013417 ,0.00029100,-0.00037902,0.00063833,0.00012089,0.00020921,-0.00015661,- 0.00012584,0.00006294,-0.00005573,0.00000698,-0.00001429,-0.00000672,0 .00006621,-0.00005728,0.00003104,-0.00068147,-0.00108893,0.00094735,-0 .04163020,-0.01779785,0.00726283,0.00310621,0.02465577,-0.01315221,-0. 00105576,-0.00238832,0.00139888,-0.00004687,-0.00014438,0.00011290,0.0 0014369,-0.00026106,-0.00073828,0.00015721,0.00034277,0.00049384,-0.00 518555,-0.00236674,0.00030141,0.04701838,-0.00000630,-0.00000170,0.000 00627,0.00001848,0.00000870,-0.00000143,0.00016355,0.00010802,-0.00029 759,0.00022414,-0.00020965,0.00034645,-0.00060640,0.00011956,-0.000072 72,0.00126534,0.00126650,0.00108354,-0.00018652,0.00025588,0.00004495, -0.00029972,0.00003072,-0.00025550,-0.00003058,0.00000031,-0.00001747, 0.00006120,-0.00006745,-0.00014726,-0.00441458,-0.02635501,0.01168150, -0.02262540,-0.22633205,0.10856405,0.00330566,-0.00339631,0.00238115,0 .00080778,-0.00105001,-0.00023587,0.00005718,0.00002109,0.00011715,-0. 00041801,0.00035466,-0.00053722,-0.00042073,0.00014414,-0.00016199,-0. 00036357,0.00128883,0.00093856,0.02320564,0.25167707,0.00000009,0.0000 2711,-0.00005863,0.00015211,-0.00002972,0.00011759,0.00006411,0.000093 37,-0.00026588,0.00002369,-0.00015199,0.00030736,-0.00019782,0.0000745 9,-0.00003181,0.00066433,-0.00018403,0.00154132,0.00018803,0.00016550, 0.00023799,-0.00025450,0.00005549,-0.00014469,-0.00000477,-0.00001397, 0.00000295,0.00004556,-0.00011356,-0.00016428,-0.00263643,-0.02050840, 0.00947353,0.01137166,0.11350036,-0.11100873,0.00453224,0.01987817,-0. 01065286,-0.00095524,-0.00184095,0.00050534,-0.00011316,-0.00056134,0. 00018252,-0.00016729,-0.00074466,-0.00088327,-0.00027904,0.00029027,0. 00057586,-0.00239290,-0.00170097,-0.00005823,-0.01067556,-0.11957256,0 .11934317,-0.00000395,0.00001722,-0.00002425,0.00006531,-0.00000596,0. 00005493,0.00004548,0.00009813,-0.00016069,0.00007515,-0.00015221,0.00 007926,-0.00017766,-0.00025512,-0.00036980,0.00019714,-0.00001685,-0.0 0084954,0.00013391,-0.00024334,0.00032241,-0.00018571,-0.00000195,-0.0 0009579,-0.00000470,0.00001411,0.00001318,-0.00000813,0.00001540,-0.00 003623,-0.00002163,-0.00043055,-0.00038354,-0.24164234,0.00819411,0.10 829315,-0.02143554,0.00219068,0.01600298,0.00168359,0.00053251,-0.0002 7745,0.00039664,0.00031879,0.00006305,-0.00020463,-0.00017279,0.000003 81,0.00029314,-0.00012808,-0.00099215,-0.00300822,0.00100021,-0.005199 42,-0.00257742,-0.00028196,0.00150521,0.26466704,0.00001041,0.00002679 ,-0.00003885,0.00005534,-0.00003404,0.00008653,-0.00011510,-0.00010412 ,0.00012989,-0.00039047,0.00001503,-0.00006386,0.00025172,0.00026735,- 0.00029903,0.00036659,0.00030940,0.00067859,-0.00015536,0.00007713,-0. 00019271,0.00025121,-0.00003693,0.00011609,-0.00000061,-0.00000564,-0. 00000193,0.00002559,-0.00003173,0.00005596,0.02051232,0.00219694,-0.00 868890,0.00878058,-0.04531467,-0.01144195,0.00505462,-0.00305975,0.001 18753,-0.00003560,0.00018814,-0.00069663,0.00004536,-0.00024107,0.0001 1004,-0.00026562,-0.00027712,0.00002864,-0.00032283,0.00015681,-0.0001 0492,0.00056895,0.00121138,0.00087976,-0.02463108,0.00125549,0.0127648 2,-0.01116736,0.04725311,0.00001149,0.00002126,-0.00008876,0.00007154, -0.00003623,0.00013646,-0.00023854,-0.00014289,0.00012492,-0.00061945, 0.00013233,-0.00024857,-0.00011124,0.00031287,0.00020474,0.00101666,0. 00028753,0.00043398,-0.00017252,0.00015629,-0.00049567,0.00029794,-0.0 0005456,0.00014335,-0.00000284,-0.00000045,-0.00000326,0.00003749,-0.0 0005545,0.00018254,0.01643076,0.00402081,-0.00811839,0.10555562,-0.011 81584,-0.10495885,-0.01923066,-0.00021645,0.01491030,0.00136460,0.0008 5064,-0.00142885,0.00016573,0.00021401,0.00052995,0.00003587,0.0000033 8,0.00014072,-0.00068514,-0.00061567,-0.00074071,-0.00347951,0.0035728 6,-0.00434467,0.01518445,-0.00053661,-0.00810925,-0.11689816,0.0100243 7,0.11594583,-0.00008668,-0.00036231,0.00101512,-0.00158072,0.00032552 ,-0.00177358,0.00097836,-0.00015405,0.00100288,0.00068085,-0.00065338, 0.00045338,-0.00340623,0.00296711,-0.00549603,-0.04239449,-0.00039669, 0.01804800,-0.00013787,-0.00059837,0.00074896,-0.00048496,-0.00028860, 0.00027544,-0.00006863,0.00013642,-0.00014090,-0.00144349,0.00030130,- 0.00058940,-0.16808710,-0.00205241,0.07484186,-0.01347419,0.00583915,0 .01721385,-0.01080595,0.00574598,-0.00265036,0.00168265,-0.00131107,0. 00084445,0.00022822,0.00019430,0.00050849,-0.00004136,-0.00050031,-0.0 0041661,0.00004318,-0.00006927,-0.00034745,0.00770154,-0.00537022,-0.0 0744809,0.00032441,0.00023862,-0.00127468,0.00137646,0.00241394,0.0024 7877,0.52854555,-0.00000603,-0.00002354,-0.00005594,0.00016042,-0.0000 0366,-0.00000326,-0.00012248,-0.00009373,0.00013349,-0.00007783,0.0002 6673,-0.00027620,0.00017631,0.00040939,0.00047634,0.00296348,0.0022964 2,-0.00159615,-0.00044267,0.00027574,0.00088125,0.00050671,0.00035038, -0.00042388,-0.00006126,-0.00003451,-0.00005358,0.00102209,-0.00036980 ,-0.00029180,-0.00048522,-0.06562499,0.00685769,0.02608711,0.00285239, -0.01840432,0.00115915,0.00086309,0.00276026,-0.00038337,-0.00016118,0 .00008844,-0.00013021,-0.00006675,-0.00002878,0.00002454,0.00008044,0. 00003106,-0.00006137,0.00000591,0.00020212,-0.00080083,0.00293960,-0.0 0241032,0.00026128,0.00415474,0.00198219,0.00039060,-0.00375763,-0.005 74902,-0.03377481,0.06133714,0.00004366,-0.00007127,0.00013271,-0.0004 8944,0.00002248,-0.00019752,-0.00024068,-0.00036866,0.00073721,-0.0007 2302,-0.00057242,-0.00062620,-0.00183936,0.00081701,-0.00292156,-0.017 62192,-0.00043241,0.01581149,-0.00058109,0.00198214,-0.00223973,-0.000 16905,-0.00060980,0.00145754,0.00020793,-0.00001286,0.00008554,-0.0023 3188,-0.00011215,0.00015095,0.03319802,0.00825535,-0.13449610,0.032572 87,-0.00427058,-0.01959737,-0.00235408,0.00461288,0.00245485,0.0006002 3,-0.00085971,-0.00025116,-0.00018544,0.00008813,0.00005146,0.00014819 ,-0.00010428,-0.00011019,-0.00001267,-0.00006084,0.00012301,-0.0015867 4,-0.00316738,-0.01164911,-0.00056913,0.00079216,0.00175646,-0.0006441 0,-0.00519477,-0.00412814,0.13167486,-0.02901213,0.41693062,0.00000059 ,0.00006117,-0.00015860,0.00029500,-0.00005552,0.00024872,-0.00013332, 0.00012981,-0.00016045,-0.00046027,-0.00039878,0.00031089,-0.00063393, 0.00054867,-0.00085180,-0.00392315,-0.00063491,0.00439519,0.00059672,- 0.00045555,0.00082134,0.00001260,0.00004717,-0.00008661,0.00002447,-0. 00002570,0.00003699,-0.00002728,0.00019742,-0.00042392,-0.03673959,0.0 0418893,-0.02269442,0.00053254,0.00136818,-0.00037540,0.00298195,0.000 29482,0.00339871,-0.00045969,0.00075519,-0.00042922,-0.00003254,-0.000 06904,-0.00015144,0.00004500,0.00016087,0.00023952,-0.00002580,-0.0000 2635,0.00005349,-0.00583904,-0.00069922,-0.00338381,-0.00014600,-0.000 02549,0.00011636,-0.00001314,-0.00074326,-0.00083187,-0.28010933,0.028 63695,-0.19426491,0.32212109,-0.00000286,0.00001680,0.00002114,-0.0000 3722,0.00001037,-0.00005639,-0.00000502,-0.00010508,0.00021067,-0.0001 2820,0.00004124,-0.00028938,0.00011642,0.00030769,0.00007121,-0.000380 60,0.00017902,0.00045408,0.00011457,-0.00012334,0.00024604,0.00023153, 0.00008500,-0.00005424,0.00000139,0.00003214,0.00002212,0.00002786,0.0 0008935,-0.00035519,-0.00076721,-0.00026598,0.00081285,0.00073196,0.00 014288,0.00092511,0.00171208,-0.00172018,-0.00356961,0.00036370,0.0006 1463,-0.00022206,0.00001750,0.00002638,0.00002638,0.00003414,0.0000662 4,0.00008573,0.00002541,-0.00008909,-0.00006054,-0.00144315,-0.0028615 9,0.00278350,0.00043646,-0.00055044,-0.00000968,-0.00038730,0.00020854 ,0.00019757,0.03289566,-0.01297334,0.02761787,-0.03284176,0.01621276,- 0.00000332,0.00005859,-0.00010812,0.00024075,-0.00008004,0.00021597,-0 .00022222,0.00004154,-0.00018828,-0.00004992,0.00019307,-0.00009595,0. 00095437,-0.00027355,0.00112455,0.00401264,0.00013216,-0.00337741,-0.0 0031174,0.00024433,-0.00043390,-0.00004995,0.00006511,0.00019384,0.000 00752,0.00001338,0.00003563,-0.00031867,-0.00027958,0.00009987,0.02120 050,-0.00193022,0.01583794,0.00000009,-0.00030882,-0.00060401,0.010811 54,-0.00787050,-0.00103174,-0.00157068,0.00191260,0.00008505,-0.000053 44,-0.00013794,-0.00026692,-0.00006238,0.00053793,0.00051029,-0.000073 29,0.00012251,0.00025468,-0.00674560,0.00487667,0.00334278,-0.00035420 ,-0.00000877,-0.00008612,-0.00038576,-0.00031886,-0.00093311,-0.244408 51,0.03025504,-0.24975832,0.21543488,-0.02806961,0.23591711,-0.0000199 8,-0.00007146,0.00014183,-0.00038390,-0.00001671,-0.00024294,0.0003875 2,0.00033777,-0.00005548,0.00022441,0.00017382,0.00023614,0.00069466,0 .00026934,-0.00144984,0.00080624,0.02028453,-0.01517556,-0.00343793,0. 00011018,-0.00065066,0.00022969,-0.00051215,-0.00114113,-0.00021504,-0 .00009171,-0.00023908,-0.00006266,0.00047738,0.00002858,-0.04841922,-0 .00724514,0.00155124,0.00288703,-0.00109786,-0.00045200,-0.00007984,-0 .00054648,0.00036099,-0.00003834,0.00003182,0.00004366,-0.00001129,-0. 00000066,0.00000347,-0.00000224,0.00002726,0.00001421,0.00000763,0.000 00544,0.00001947,0.00034182,0.00053086,-0.00045878,0.00047896,0.000214 85,0.00016559,0.00033536,-0.00032666,-0.00038974,-0.01809043,-0.025622 32,0.02660939,0.00182464,-0.00066732,0.00157613,0.06275800,-0.00001692 ,-0.00003552,-0.00001874,0.00013481,-0.00003807,-0.00000465,0.00016522 ,0.00035492,-0.00067526,0.00065800,0.00022762,0.00072618,-0.00152867,0 .00087675,-0.00013676,0.00003717,-0.00039171,0.00118805,0.00069028,-0. 00004153,0.00016849,-0.00070714,-0.00002716,-0.00018595,0.00003671,-0. 00004346,-0.00000848,-0.00001373,0.00005150,-0.00007627,-0.00859891,-0 .22840692,0.10277435,-0.00147410,-0.02587750,0.00861915,0.00267118,-0. 00100247,0.00141150,-0.00014915,-0.00018443,-0.00010016,-0.00005200,0. 00004163,-0.00008777,-0.00002824,0.00017906,-0.00000749,-0.00001925,-0 .00002116,-0.00002620,-0.00112899,0.00186803,-0.00007386,0.00000714,-0 .00281459,-0.00345358,0.00050456,0.00001976,-0.00019150,-0.00549579,0. 00729682,0.00086277,-0.00052900,0.00060885,0.00078216,0.01410000,0.247 51456,-0.00000653,-0.00002255,0.00018602,-0.00052659,0.00006199,-0.000 27140,0.00033397,-0.00001574,0.00044173,-0.00006948,-0.00049658,-0.000 85767,0.00210801,-0.00043831,0.00042462,-0.00327108,0.01933768,-0.0137 3473,-0.00286916,0.00006227,-0.00004236,0.00026096,-0.00038438,-0.0007 2395,-0.00017724,-0.00004983,-0.00021115,0.00028366,0.00016004,0.00035 671,0.00340808,0.10155766,-0.10545135,-0.00262288,-0.02007253,0.009243 84,0.00105203,-0.00088037,0.00140821,0.00022307,0.00006385,-0.00006893 ,-0.00003259,0.00004563,0.00000242,-0.00003818,0.00013439,0.00002446,- 0.00000222,0.00000886,-0.00006794,-0.00061161,0.00053129,0.00053233,-0 .00065932,-0.00403781,-0.00252664,0.00016944,0.00103169,0.00079873,0.0 1569605,0.01490942,-0.01413808,-0.00114159,-0.00077481,-0.00072296,-0. 01091049,-0.11097981,0.12448491,-0.00037289,0.00000008,0.00002315,0.00 008769,0.00062571,-0.00165699,-0.00351805,-0.00121606,-0.00171217,0.00 754468,0.01028253,-0.02423362,-0.06305128,-0.01739239,0.02813464,0.002 74203,-0.01041792,0.02544021,-0.00489247,-0.00228547,0.00084499,-0.001 08946,0.00013504,-0.00041883,0.00005590,0.00007189,0.00005948,0.000011 72,-0.00063995,0.00129761,0.00081718,-0.00049741,0.00160020,-0.0002107 4,-0.00003278,-0.00003428,-0.00016318,-0.00008333,-0.00021717,0.000004 68,0.00000877,0.00004936,0.00000797,0.00000830,0.00001105,0.00000605,0 .00000255,-0.00000468,0.00000693,-0.00001027,-0.00001122,0.00008322,0. 00003668,0.00006438,0.00011284,0.00009786,0.00003058,-0.00002052,-0.00 024353,-0.00008580,0.00049017,0.00041479,-0.00049986,-0.00008561,-0.00 006009,-0.00003087,-0.00020877,0.00064705,-0.00047332,0.05938992,0.000 08512,-0.00020220,-0.00019936,0.00002485,0.00006331,0.00018450,-0.0006 3190,0.00512589,0.00166651,-0.00191819,0.00374586,0.00379622,-0.016682 52,-0.08230195,0.10864163,0.00049832,-0.00083163,0.00808531,-0.0026615 1,0.00435308,0.00141012,0.00018860,-0.00069695,-0.00056996,0.00007597, -0.00035629,-0.00009207,0.00002526,0.00032046,0.00061784,0.00065002,-0 .00224857,-0.00142847,-0.00054821,0.00018331,0.00017328,-0.00010546,-0 .00001168,-0.00051774,-0.00006813,-0.00000890,-0.00000124,0.00001975,- 0.00000810,-0.00002253,-0.00001427,-0.00001155,-0.00000044,-0.00000584 ,0.00000961,-0.00003095,0.00025416,-0.00019859,0.00009779,0.00004928,0 .00007008,0.00001534,-0.00004717,-0.00033559,-0.00041068,0.00036529,-0 .00007785,0.00002126,0.00005763,0.00013235,0.00000295,-0.00035580,-0.0 0017422,0.00027691,0.01980656,0.07703523,-0.00025701,-0.00022838,0.000 23398,-0.00011835,0.00050721,-0.00116758,-0.00321485,0.00142152,0.0009 9751,0.00504724,0.00962308,-0.01575327,0.02566152,0.10729129,-0.278265 03,0.00095770,0.00365328,-0.00546597,0.00165973,0.00188614,0.00195355, -0.00042146,-0.00060431,0.00032735,0.00002490,-0.00011141,-0.00013337, -0.00024789,0.00026698,-0.00032560,-0.00126333,-0.00105961,-0.00104532 ,0.00013848,-0.00016648,0.00002323,0.00005348,0.00004274,0.00004632,-0 .00000897,-0.00000061,0.00000389,0.00000093,0.00000038,-0.00000339,0.0 0000101,0.00000239,0.00000091,-0.00000345,-0.00000229,-0.00000023,-0.0 0001363,-0.00000862,0.00001693,-0.00005798,-0.00001903,-0.00001909,-0. 00018524,-0.00004931,0.00005843,0.00016645,-0.00024676,0.00036084,0.00 004217,0.00000082,-0.00005259,0.00039852,-0.00044311,0.00083526,-0.029 64364,-0.11976002,0.29655277,0.00183486,0.00083046,-0.00114721,0.01138 164,0.00358704,-0.00201635,-0.03142380,-0.01247735,0.01126406,-0.24949 449,-0.07118860,0.07692801,-0.05201294,-0.01504767,0.00815648,0.002909 14,0.00133333,-0.00397616,-0.00598925,-0.00201110,0.00147803,0.0046799 0,0.00037114,-0.00122730,-0.00070778,-0.00021020,0.00029820,0.00028246 ,0.00009015,0.00028406,0.00091357,-0.00079672,0.00223426,-0.00070997,0 .00021973,-0.00042439,0.00093557,0.00004302,0.00125938,-0.00015066,-0. 00013398,-0.00039515,-0.00005763,-0.00005833,-0.00011027,-0.00002325,0 .00001698,0.00003652,-0.00001329,0.00001482,-0.00000378,-0.00057792,-0 .00002716,-0.00083603,-0.00000761,0.00002123,0.00012148,0.00004584,0.0 0008696,0.00013458,-0.00203908,0.00017951,-0.00095413,0.00028484,0.000 00770,0.00042181,-0.00005827,0.00008107,-0.00018422,0.00202749,0.00087 386,0.00106401,0.54806861,-0.00045070,0.00067054,-0.00067025,0.0015215 5,-0.00237031,-0.00108168,-0.02411233,-0.00050170,0.01228244,-0.052478 03,-0.06803447,0.04819860,-0.00138796,0.00740259,-0.00341070,-0.000232 93,0.00335458,0.00390104,-0.00195174,-0.00096934,-0.00165029,0.0028531 5,0.00428570,0.00393825,-0.00073967,-0.00047889,0.00015191,0.00010491, -0.00027955,-0.00015866,0.00047945,0.00024057,0.00039147,-0.00021228,0 .00002709,-0.00013057,0.00030528,-0.00002883,0.00033228,-0.00004156,-0 .00003368,-0.00008779,-0.00001871,-0.00001265,-0.00002690,0.00000217,0 .00001268,0.00000591,0.00000330,-0.00000575,0.00000422,-0.00020552,0.0 0005485,-0.00022239,0.00002010,0.00003109,0.00004176,0.00001944,0.0000 0518,0.00004536,-0.00044184,0.00010180,-0.00022318,0.00009226,-0.00009 135,0.00004691,-0.00005596,0.00003102,-0.00009251,0.00056660,-0.003010 23,-0.00178187,0.04725755,0.08242139,0.00172118,0.00004067,0.00159500, 0.00338512,-0.00025717,-0.00138920,0.04120644,0.01838417,-0.01668868,0 .02680835,0.03790380,-0.12296175,-0.02524250,-0.00980341,0.01916460,-0 .00012183,0.00453074,-0.00717715,0.00282093,-0.00131882,0.00388935,-0. 00760201,0.00263313,-0.00519966,0.00159368,0.00037751,-0.00050912,0.00 002153,-0.00020237,0.00019459,-0.00088808,-0.00015129,0.00026050,0.000 23947,-0.00000487,0.00011485,-0.00016892,-0.00005722,-0.00021753,0.000 03806,0.00003831,0.00007928,0.00000719,0.00001550,0.00002530,0.0000129 6,-0.00000104,-0.00000885,0.00000619,-0.00000736,0.00001117,0.00008352 ,0.00003950,0.00017804,-0.00000897,-0.00006182,-0.00006195,-0.00001787 ,-0.00000986,-0.00000497,-0.00029582,-0.00001649,0.00010193,-0.0001674 0,-0.00000299,0.00002177,0.00006607,-0.00009080,0.00015647,0.00150985, -0.00171301,0.00095987,0.15084753,-0.12117673,0.42352285,0.00096056,0. 00005010,0.00107713,-0.00023070,0.00063946,-0.00131108,-0.00043125,-0. 00014374,-0.00070676,-0.03893661,0.00450147,-0.03076188,-0.00382338,-0 .00284936,0.00442180,-0.00043703,0.00029934,-0.00193933,0.00056782,0.0 0001046,0.00041541,-0.00116939,0.00029953,-0.00103884,0.00031409,0.000 09270,-0.00015312,0.00000388,0.00000601,0.00003020,-0.00037241,-0.0001 0017,0.00019460,0.00015065,-0.00002808,0.00008778,-0.00016818,0.000008 07,-0.00018485,0.00002195,0.00001588,0.00006439,0.00001138,0.00000806, 0.00001673,0.00000145,-0.00000436,-0.00000755,0.00000041,-0.00000243,- 0.00000367,0.00011271,-0.00000420,0.00011171,-0.00000739,-0.00000674,- 0.00002363,-0.00001082,-0.00001578,-0.00002640,0.00007780,-0.00000054, 0.00000596,-0.00007620,0.00000122,-0.00000608,0.00002802,0.00000086,0. 00003743,0.00019784,0.00007176,0.00017118,-0.22964430,0.02922322,-0.19 594413,0.27285572,0.00118734,-0.00117532,0.00072701,0.00081833,-0.0007 6817,-0.00064649,-0.00398586,0.00116670,-0.00041020,-0.01013255,-0.000 21555,-0.01158500,-0.00259597,0.00006268,0.00147650,-0.00007237,0.0017 0982,-0.00003757,-0.00016251,-0.00022340,0.00019343,0.00046856,-0.0003 4248,-0.00026585,-0.00004667,0.00007914,0.00003977,0.00005323,-0.00006 321,0.00001749,-0.00010670,0.00002775,0.00008435,0.00002654,-0.0000124 7,0.00001193,-0.00006482,0.00003004,0.00000251,0.00000987,0.00000302,- 0.00000395,0.00000363,0.00000012,0.00000170,-0.00000483,-0.00000540,0. 00000176,-0.00000385,0.00000453,-0.00000444,0.00004215,-0.00004360,-0. 00000513,-0.00001065,-0.00000889,0.00000639,0.00000093,0.00001611,-0.0 0001036,-0.00006787,-0.00005936,-0.00003232,-0.00001862,0.00001068,0.0 0001369,0.00003491,-0.00001640,0.00004816,0.00010569,-0.00053756,-0.00 027375,0.04682656,-0.02271761,0.07073888,-0.03235474,0.02268939,-0.001 80433,-0.00004772,-0.00246935,-0.00166216,-0.00059538,-0.00005633,0.00 878599,0.00158543,0.00234003,0.00807439,-0.00379577,0.01162559,0.00421 834,0.00139783,-0.00029399,-0.00053609,0.00025615,0.00081997,0.0006690 0,0.00024962,-0.00027633,-0.00153766,-0.00033173,-0.00050974,0.0002452 8,0.00012845,-0.00008282,-0.00009262,-0.00002643,-0.00009066,0.0001229 7,0.00006850,-0.00011223,-0.00007991,0.00000785,-0.00000077,-0.0000514 0,-0.00001273,-0.00006132,-0.00000210,0.00000409,0.00000213,0.00000452 ,-0.00000111,-0.00000035,-0.00000495,-0.00000255,0.00000104,-0.0000012 6,0.00000243,-0.00000671,0.00004612,-0.00001890,0.00002220,0.00000325, 0.00000299,0.00000611,0.00000175,-0.00000440,-0.00002172,0.00014027,-0 .00002132,0.00000780,-0.00001187,0.00000049,-0.00001014,-0.00002784,0. 00001257,-0.00003327,0.00012031,-0.00026609,0.00001985,-0.24274316,0.0 6130806,-0.29558842,0.22629318,-0.05944816,0.28347356,-0.29403607,-0.0 1381161,-0.08547685,0.00495582,0.00124076,-0.00092433,0.00178129,-0.00 030927,0.00140897,-0.00006318,-0.00014549,0.00016499,-0.00005777,0.000 00590,-0.00004480,-0.00004386,0.00004006,-0.00008484,0.00023614,0.0000 5369,-0.00016751,-0.00028595,-0.00026539,0.00039439,0.00016912,0.00028 539,-0.00042599,0.00001021,-0.00001086,0.00001635,0.00010635,0.0000113 2,0.00001740,-0.00005616,0.00001701,-0.00003012,0.00006260,-0.00000872 ,0.00006660,-0.00000909,-0.00000537,-0.00002396,-0.00000430,-0.0000028 0,-0.00000667,0.00000026,0.00000192,0.00000239,-0.00000001,0.00000016, 0.00000126,-0.00004234,0.00000306,-0.00004222,0.00000233,-0.00000054,0 .00000626,0.00000272,0.00000266,0.00000707,-0.00008640,0.00000679,-0.0 0002507,0.00002106,0.00000005,0.00001599,-0.00001765,0.00000060,-0.000 02048,0.00000058,0.00001254,-0.00000538,0.00018240,0.00012808,-0.00016 809,-0.00011947,-0.00008266,0.00006615,0.31037915,-0.01847024,-0.05142 663,-0.00865442,0.01430879,-0.00056119,0.00978086,-0.00094654,-0.00038 680,0.00188635,0.00077833,0.00035708,0.00031650,-0.00019244,-0.0000971 4,0.00011318,0.00001775,-0.00000150,-0.00009232,0.00016243,0.00020895, -0.00000305,-0.00046490,0.00010617,0.00038711,0.00013022,-0.00025061,- 0.00045973,0.00001618,0.00001649,0.00002528,-0.00000212,-0.00001636,-0 .00002210,0.00000251,-0.00000447,-0.00000048,-0.00000835,0.00000359,-0 .00000060,0.00000171,-0.00000056,0.00000081,0.00000036,0.00000035,0.00 000059,-0.00000051,-0.00000035,0.00000030,-0.00000025,0.00000048,-0.00 000046,0.00000597,-0.00000256,0.00000095,0.,0.00000013,0.00000031,-0.0 0000038,0.00000017,-0.00000107,0.00001884,0.00000123,0.00000029,-0.000 00064,0.00000115,-0.00000084,0.00000454,0.00000279,0.00000203,0.000057 82,-0.00003918,0.00002211,-0.00011723,-0.00011717,-0.00009576,0.000027 68,0.00011531,0.00012894,0.01525266,0.04939421,-0.07294159,-0.00630691 ,-0.07117438,-0.03623825,0.00326341,-0.02642783,0.00323685,0.00213092, -0.00380188,-0.00227833,-0.00015764,-0.00048118,0.00050805,0.00024529, -0.00033865,-0.00006796,-0.00008644,0.00016264,-0.00040949,-0.00004607 ,0.00010262,0.00092036,0.00047393,-0.00046376,-0.00001596,-0.00038184, 0.00056328,-0.00004696,0.00001583,-0.00003760,0.00008638,-0.00003599,0 .00005688,-0.00005877,0.00001982,-0.00002901,0.00005008,-0.00001151,0. 00004257,-0.00000949,-0.00000215,-0.00001949,-0.00000279,-0.00000292,- 0.00000604,-0.00000027,0.00000089,0.00000181,-0.00000040,0.00000051,0. 00000065,-0.00003136,0.00000237,-0.00002739,0.00000053,0.00000002,0.00 000555,0.00000231,0.00000588,0.00000750,-0.00008709,0.00000022,-0.0000 1447,0.00001152,-0.00000076,0.00001058,-0.00000435,-0.00000252,-0.0000 0534,-0.00013218,0.00000285,-0.00010775,0.00045643,0.00001794,0.000044 75,-0.00021149,0.00007364,-0.00013132,0.09225724,0.00022009,0.09255883 ,-0.07752747,-0.07615160,-0.00271980,0.00151001,-0.00075898,0.00280213 ,0.00090163,0.00131440,0.00032179,0.00022719,0.00009488,-0.00057641,0. 00039708,0.00001455,-0.00000215,-0.00007328,-0.00024941,0.00035127,-0. 00020010,-0.00032064,-0.00046321,0.00016404,0.00012657,0.00061900,-0.0 0096168,0.00098480,-0.00033562,0.00001337,0.00003996,0.00001239,-0.000 14188,0.00008988,0.00000847,0.00010231,-0.00002555,0.00004641,-0.00006 533,0.00002358,-0.00005982,0.00001299,0.00000226,0.00002933,0.00000371 ,0.00000409,0.00000875,0.00000075,-0.00000125,-0.00000303,0.00000064,- 0.00000071,-0.00000006,0.00004004,-0.00000260,0.00003955,0.00000062,0. 00000173,-0.00000687,-0.00000251,-0.00000854,-0.00000840,0.00009045,-0 .00000862,0.00001767,-0.00001695,-0.00000155,-0.00001568,0.00000922,0. 00000516,0.00001017,0.00000650,0.00000274,0.00002879,-0.00033858,-0.00 006722,0.00017323,0.00006981,-0.00001532,-0.00012817,-0.00735531,-0.02 865654,-0.00087049,0.07633042,-0.07421098,-0.27680343,-0.00877422,-0.0 0186119,-0.00909190,0.01513229,-0.00308675,0.00052503,-0.00202671,0.00 036586,-0.00023474,0.00063374,-0.00022379,0.00003098,-0.00017752,0.000 20826,-0.00000561,-0.00015154,0.00040353,0.00013477,-0.00013886,-0.000 53669,-0.00026834,0.00083273,0.00058028,0.00016566,-0.00057861,0.00005 105,-0.00000066,0.00004246,-0.00011081,0.00006586,-0.00005929,0.000085 09,-0.00003309,0.00003658,-0.00004902,0.00002169,-0.00002880,0.0000120 3,-0.00000134,0.00002205,0.00000254,0.00000323,0.00000738,-0.00000046, -0.00000027,-0.00000143,0.00000077,-0.00000013,-0.00000052,0.00002976, 0.00000107,0.00002118,0.00000111,0.00000102,-0.00000523,-0.00000299,-0 .00000647,-0.00000620,0.00008651,0.00001545,0.00000751,-0.00000788,-0. 00000241,-0.00001000,0.00000280,0.00000274,0.00000355,0.00002708,-0.00 001517,0.00002260,0.00018367,0.00010469,0.00006257,0.00018839,0.000068 21,-0.00047367,-0.00021062,0.00061069,-0.00147476,0.08453519,0.3008997 5,-0.00511613,-0.01403072,-0.04919441,0.01021306,0.04018012,-0.0167028 7,0.00488226,0.00077700,0.00409932,0.00011992,-0.00002191,-0.00154535, 0.00065962,-0.00005022,0.00008332,-0.00048160,-0.00030907,0.00041676,- 0.00028024,-0.00012663,-0.00076179,-0.00068306,-0.00064251,0.00086998, -0.00063576,0.00069581,-0.00014599,-0.00002350,0.00001871,0.00000005,0 .00008791,0.00003982,0.00008320,-0.00003984,0.00002320,-0.00001717,0.0 0003992,-0.00000285,0.00003752,-0.00000810,-0.00000268,-0.00001765,-0. 00000259,-0.00000295,-0.00000511,-0.00000082,0.00000035,0.00000130,-0. 00000028,0.00000079,0.00000069,-0.00002375,-0.00000358,-0.00002871,-0. 00000220,0.00000166,0.00000823,0.00000347,0.00000410,0.00000034,-0.000 07497,0.00000022,-0.00002650,0.00001237,-0.00000284,0.00001205,-0.0000 0956,0.00001274,-0.00003042,-0.00002450,0.00007248,0.00000050,-0.00047 118,-0.00004092,-0.00034823,-0.00035779,-0.00005554,0.00081629,-0.0016 6632,-0.00978910,0.00124185,0.00040352,-0.00082467,0.05906792,-0.14463 073,0.09031362,0.08228540,0.00278849,-0.00350971,0.00365502,0.00100935 ,-0.00105279,-0.00077855,0.00027618,0.00045990,-0.00036988,0.00037705, 0.00012487,-0.00000256,-0.00009253,-0.00010835,0.00039450,-0.00026463, 0.00054609,-0.00025881,0.00002976,-0.00056020,0.00071884,-0.00044794,- 0.00067271,-0.00113077,0.00003525,-0.00002937,-0.00000256,-0.00013292, -0.00006127,-0.00004360,0.00008183,-0.00002356,0.00002920,-0.00007728, 0.00002495,-0.00006289,0.00001172,0.00000174,0.00002567,0.00000456,0.0 0000322,0.00000799,-0.00000105,-0.00000262,-0.00000210,-0.00000021,0.0 0000083,-0.00000129,0.00005496,-0.00001147,0.00003648,-0.00000431,0.00 000326,-0.00000544,-0.00000084,-0.00000442,-0.00001230,0.00011724,-0.0 0001218,0.00001381,-0.00001865,0.00000462,-0.00001394,0.00003234,0.000 00211,0.00003413,0.00001959,-0.00002272,0.00002504,-0.00029749,-0.0001 8061,0.00008430,0.00005305,0.00014824,-0.00010801,-0.01573247,0.018074 35,0.01587746,0.00680234,-0.00646272,-0.00651987,0.15000734,0.09102117 ,-0.14031308,-0.08232398,-0.01033472,0.01150811,0.01225358,-0.00089560 ,0.00083471,-0.00061167,-0.00012975,-0.00045553,0.00006355,-0.00011405 ,-0.00008568,0.00003016,0.00014662,0.00000887,-0.00008585,-0.00013984, -0.00023843,0.00037896,0.00087523,0.00042172,-0.00097700,-0.00032337,- 0.00019925,0.00040061,-0.00001753,0.00001527,-0.00002096,-0.00002220,0 .00000235,0.00000381,0.00000656,-0.00000590,0.00000905,-0.00000335,-0. 00000875,-0.00002210,0.00000181,0.00000271,0.00000894,0.00000065,0.000 00148,0.00000173,0.00000149,0.00000067,-0.00000065,0.00000049,-0.00000 102,0.00000057,-0.00000184,0.00000950,0.00001991,0.00000518,-0.0000019 2,-0.00000502,-0.00000270,-0.00000259,0.00000370,0.00000836,-0.0000009 1,0.00002488,-0.00000735,-0.00000327,-0.00000989,0.00000472,-0.0000009 1,0.00000982,-0.00001579,0.00002704,0.00001503,0.00004358,-0.00009223, 0.00020624,0.00006593,0.00020594,-0.00010745,-0.00220934,0.00208573,0. 00203590,0.01902873,-0.01618726,-0.01592083,-0.09699310,0.14247262,0.0 7757927,-0.07822121,-0.11898174,0.01762271,-0.00885895,-0.03873918,0.0 0615826,-0.00138003,0.00386670,-0.00030920,0.00095155,-0.00133637,0.00 068594,0.00014312,0.00027514,-0.00053380,-0.00025304,0.00047082,-0.000 60477,0.00035510,-0.00036328,-0.00020646,0.00000836,0.00034896,-0.0006 9352,-0.00081172,-0.00033693,-0.00004260,-0.00001299,-0.00003747,0.000 13756,-0.00008822,0.00005936,-0.00008641,0.00003425,-0.00004128,0.0000 7384,-0.00002773,0.00003887,-0.00001463,-0.00000121,-0.00002174,-0.000 00368,-0.00000341,-0.00000783,0.00000116,0.00000205,0.00000191,0.00000 009,-0.00000029,0.00000164,-0.00004691,0.00001144,-0.00002590,0.000003 72,0.00000319,0.00000744,0.00000503,0.00000208,0.00000712,-0.00010536, 0.00001221,-0.00000798,0.00001115,-0.00000748,0.00000745,-0.00000783,0 .00000494,-0.00000951,-0.00000672,-0.00005241,-0.00005200,-0.00049550, 0.00008828,-0.00016482,-0.00025092,-0.00065846,0.00061091,-0.00531242, 0.00623423,0.00826656,0.00031725,-0.00209261,0.00208486,-0.09387527,0. 08461897,0.14407829\\-0.00000149,0.00000073,0.00000278,0.00000211,-0.0 0000076,-0.00000254,-0.00000719,-0.00000183,0.00000768,0.00000098,0.00 000275,-0.00000564,-0.00000482,0.00000158,0.00000052,-0.00000200,0.000 00206,-0.00000219,-0.00000019,0.00000450,-0.00000469,0.00001091,0.0000 0141,0.00000117,-0.00000316,-0.00000019,0.00000016,-0.00000184,-0.0000 0261,0.00000094,0.00000362,-0.00001137,-0.00000916,-0.00000064,0.00000 979,0.00001482,-0.00000695,0.00000059,0.00000244,0.00000050,-0.0000082 4,0.00000148,0.00000041,-0.00000029,-0.00000093,0.00000166,0.00000119, -0.00000127,-0.00000114,0.00000240,-0.00000201,0.00000606,0.00000161,- 0.00000161,-0.00000056,-0.00000136,-0.00000301,-0.00000138,-0.00000159 ,-0.00000255,0.00000121,-0.00000104,0.00000078,0.00000239,0.00000148,- 0.00000190,0.00000015,0.00000222,0.00000107,0.00000455,-0.00000198,0.0 0000158,-0.00000136,-0.00000152,0.00000117,-0.00000014,-0.00000046,0.0 0000018,-0.00000057,0.00000013,0.00000042,-0.00000021,0.00000035,0.000 00060,-0.00000093,0.00000047,-0.00000027\\\@ The archive entry for this job was punched. IF YOU GET CONFUSED, LOGIC OUT YOUR DILEMMA -- PICKER X-RAY CORP. DIGITAL PRINTER MANUAL CA. 1964 Job cpu time: 0 days 3 hours 58 minutes 3.5 seconds. Elapsed time: 0 days 0 hours 14 minutes 57.3 seconds. File lengths (MBytes): RWF= 571 Int= 0 D2E= 0 Chk= 23 Scr= 1 Normal termination of Gaussian 16 at Sat May 17 19:54:56 2025.