Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/262018/Gau-993563.inp" -scrdir="/scratch/webmo-1704971/262018/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 993564. 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 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 O 13 B13 12 A12 11 D11 0 C 13 B14 12 A13 11 D12 0 H 15 B15 13 A14 12 D13 0 H 15 B16 13 A15 12 D14 0 H 15 B17 13 A16 12 D15 0 H 12 B18 11 A17 6 D16 0 H 12 B19 11 A18 6 D17 0 O 11 B20 6 A19 7 D18 0 H 21 B21 11 A20 6 D19 0 H 11 B22 6 A21 7 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 1.21604 B14 1.51104 B15 1.08837 B16 1.09298 B17 1.09448 B18 1.09728 B19 1.09491 B20 1.09797 B21 0.98 B22 1.099 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 121.94086 A13 116.84738 A14 110.16873 A15 110.83451 A16 109.30068 A17 109.24193 A18 110.58212 A19 108.18792 A20 107. A21 109.20891 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 -91.15626 D10 177.58982 D11 13.7372 D12 -166.37004 D13 -169.38143 D14 -47.0408 D15 70.54833 D16 -61.97098 D17 54.16356 D18 27.22113 D19 179.66769 D20 146.48935 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) 1.098 estimate D2E/DX2 ! ! R19 R(11,23) 1.099 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) 1.216 estimate D2E/DX2 ! ! R24 R(13,15) 1.511 estimate D2E/DX2 ! ! R25 R(15,16) 1.0884 estimate D2E/DX2 ! ! R26 R(15,17) 1.093 estimate D2E/DX2 ! ! R27 R(15,18) 1.0945 estimate D2E/DX2 ! ! R28 R(21,22) 0.98 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) 108.1879 estimate D2E/DX2 ! ! A28 A(6,11,23) 109.2089 estimate D2E/DX2 ! ! A29 A(12,11,21) 107.9958 estimate D2E/DX2 ! ! A30 A(12,11,23) 110.6768 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) 121.9409 estimate D2E/DX2 ! ! A39 A(12,13,15) 116.8474 estimate D2E/DX2 ! ! A40 A(14,13,15) 121.2117 estimate D2E/DX2 ! ! A41 A(13,15,16) 110.1687 estimate D2E/DX2 ! ! A42 A(13,15,17) 110.8345 estimate D2E/DX2 ! ! A43 A(13,15,18) 109.3007 estimate D2E/DX2 ! ! A44 A(16,15,17) 110.2846 estimate D2E/DX2 ! ! A45 A(16,15,18) 109.2653 estimate D2E/DX2 ! ! A46 A(17,15,18) 106.9154 estimate D2E/DX2 ! ! A47 A(11,21,22) 107.0 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) 86.8728 estimate D2E/DX2 ! ! D29 D(5,6,11,21) -154.7499 estimate D2E/DX2 ! ! D30 D(5,6,11,23) -35.4816 estimate D2E/DX2 ! ! D31 D(7,6,11,12) -91.1563 estimate D2E/DX2 ! ! D32 D(7,6,11,21) 27.2211 estimate D2E/DX2 ! ! D33 D(7,6,11,23) 146.4893 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) 59.0965 estimate D2E/DX2 ! ! D42 D(21,11,12,19) 179.5357 estimate D2E/DX2 ! ! D43 D(21,11,12,20) -64.3297 estimate D2E/DX2 ! ! D44 D(23,11,12,13) -60.9106 estimate D2E/DX2 ! ! D45 D(23,11,12,19) 59.5286 estimate D2E/DX2 ! ! D46 D(23,11,12,20) 175.6632 estimate D2E/DX2 ! ! D47 D(6,11,21,22) 179.6677 estimate D2E/DX2 ! ! D48 D(12,11,21,22) -60.0 estimate D2E/DX2 ! ! D49 D(23,11,21,22) 60.6647 estimate D2E/DX2 ! ! D50 D(11,12,13,14) 13.7372 estimate D2E/DX2 ! ! D51 D(11,12,13,15) -166.37 estimate D2E/DX2 ! ! D52 D(19,12,13,14) -107.6637 estimate D2E/DX2 ! ! D53 D(19,12,13,15) 72.2291 estimate D2E/DX2 ! ! D54 D(20,12,13,14) 138.0024 estimate D2E/DX2 ! ! D55 D(20,12,13,15) -42.1049 estimate D2E/DX2 ! ! D56 D(12,13,15,16) -169.3814 estimate D2E/DX2 ! ! D57 D(12,13,15,17) -47.0408 estimate D2E/DX2 ! ! D58 D(12,13,15,18) 70.5483 estimate D2E/DX2 ! ! D59 D(14,13,15,16) 10.5122 estimate D2E/DX2 ! ! D60 D(14,13,15,17) 132.8528 estimate D2E/DX2 ! ! D61 D(14,13,15,18) -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 5.149291 -1.479160 4.847535 13 6 0 6.430615 -1.611310 5.651285 14 8 0 6.956590 -0.653856 6.185493 15 6 0 7.027295 -2.995157 5.761632 16 1 0 7.823598 -3.002399 6.503524 17 1 0 6.260598 -3.729483 6.021511 18 1 0 7.435852 -3.291443 4.790453 19 1 0 4.341250 -1.928840 5.438189 20 1 0 5.232192 -2.087913 3.941231 21 8 0 5.596685 0.402520 3.910679 22 1 0 6.395740 0.369608 4.477095 23 1 0 4.613276 0.563844 5.404302 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 7.225074 6.359651 5.041470 4.523951 3.318983 13 C 8.711266 7.864196 6.532315 5.977076 4.700353 14 O 9.331773 8.457147 7.098027 6.479043 5.128293 15 C 9.568189 8.786130 7.512237 7.027493 5.850879 16 H 10.607493 9.800841 8.509000 7.964352 6.730715 17 H 9.453186 8.618008 7.418002 6.866656 5.776017 18 H 9.437899 8.802250 7.549075 7.263604 6.179003 19 H 7.220857 6.221395 4.986669 4.258558 3.102791 20 H 6.875210 6.171503 4.902481 4.656119 3.667695 21 O 6.839468 6.138736 4.773684 4.519358 3.372880 22 H 7.815785 7.098073 5.728586 5.387297 4.155147 23 H 7.127883 6.121111 4.797337 4.033067 2.674680 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 3.352742 4.560385 5.359181 3.454225 13 C 3.891099 4.695091 5.984695 6.725517 4.585101 14 O 4.325408 5.200489 6.549397 7.306605 5.051246 15 C 5.083496 5.734191 6.940444 7.594849 5.550991 16 H 5.982955 6.689587 7.940092 8.602817 6.469406 17 H 5.213541 5.919678 6.997321 7.691508 5.892170 18 H 5.251463 5.642456 6.820734 7.338897 5.295283 19 H 2.769443 3.786556 4.791666 5.682914 4.143651 20 H 2.727986 3.129413 4.253500 4.902428 3.074146 21 O 2.128595 2.617001 3.999221 4.675367 2.399775 22 H 3.014109 3.581917 4.970808 5.625517 3.276548 23 H 2.142491 3.351444 4.525742 5.454491 3.673338 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 O 2.832820 2.395326 1.216037 0.000000 15 C 3.935531 2.580837 1.511038 2.380409 0.000000 16 H 4.710564 3.494921 2.145189 2.523589 1.088372 17 H 4.270819 2.770772 2.156995 3.157654 1.092976 18 H 4.221636 2.918217 2.138779 3.022034 1.094483 19 H 2.164718 1.097276 2.124072 3.004006 2.908004 20 H 2.180035 1.094915 2.141880 3.172818 2.712811 21 O 1.097972 2.149088 2.789384 2.853077 4.125153 22 H 1.671865 2.260266 2.303036 2.068973 3.656574 23 H 1.099000 2.184300 2.845175 2.753937 4.315282 24 H 2.738618 3.404215 4.603501 4.924898 5.774300 25 O 4.900551 5.534385 6.932806 7.409729 7.945567 26 H 5.666299 6.304512 7.747583 8.264285 8.722069 27 H 7.538783 8.191091 9.692445 10.322161 10.532881 28 H 6.556040 7.396065 8.830290 9.346697 9.777114 29 H 6.557639 7.039302 8.507971 9.230842 9.223501 16 17 18 19 20 16 H 0.000000 17 H 1.789960 0.000000 18 H 1.780029 1.757443 0.000000 19 H 3.796606 2.695641 3.442791 0.000000 20 H 3.757261 2.842523 2.650619 1.749276 0.000000 21 O 4.824464 4.687200 4.219230 3.056901 2.517151 22 H 4.185166 4.382468 3.818811 3.229163 2.771354 23 H 4.922656 4.639750 4.817362 2.507712 3.091189 24 H 6.554912 5.642531 6.283941 2.969583 4.006480 25 O 8.844936 7.664970 8.288079 5.063302 5.759525 26 H 9.658062 8.428329 8.991117 5.873324 6.415025 27 H 11.576801 10.359482 10.427745 8.105971 7.861065 28 H 10.787118 9.781708 9.616163 7.530816 7.075029 29 H 10.287768 9.083949 8.994610 7.066465 6.536978 21 22 23 24 25 21 O 0.000000 22 H 0.980000 0.000000 23 H 1.795557 2.018568 0.000000 24 H 3.724051 4.323539 2.495342 0.000000 25 O 5.718390 6.524830 4.932311 2.595341 0.000000 26 H 6.409663 7.267760 5.784537 3.531159 0.967327 27 H 7.874852 8.850641 8.055093 6.476342 4.473427 28 H 6.689179 7.665470 7.116470 6.007511 4.582653 29 H 6.806772 7.762085 7.265155 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 -4.731962 -1.186595 0.551474 2 8 0 -3.983368 0.008649 0.378680 3 6 0 -2.643422 -0.099878 0.096555 4 6 0 -1.991900 1.130361 -0.089915 5 6 0 -0.639960 1.162769 -0.382979 6 6 0 0.087420 -0.023768 -0.497840 7 6 0 -0.565183 -1.237879 -0.321346 8 6 0 -1.927917 -1.281588 -0.021084 9 1 0 -2.417076 -2.237711 0.105621 10 1 0 -0.019544 -2.168835 -0.427496 11 6 0 1.575591 0.013559 -0.766966 12 6 0 2.373049 0.125069 0.544706 13 6 0 3.880153 0.110093 0.361175 14 8 0 4.397076 0.263820 -0.728735 15 6 0 4.716546 -0.103275 1.601399 16 1 0 5.765371 0.090429 1.384605 17 1 0 4.373375 0.538482 2.416861 18 1 0 4.602991 -1.137595 1.940783 19 1 0 2.111163 1.064061 1.048416 20 1 0 2.089871 -0.674939 1.236541 21 8 0 1.858897 -0.927122 -1.257272 22 1 0 2.822852 -0.882214 -1.428075 23 1 0 1.801739 0.859031 -1.431673 24 1 0 -0.161202 2.119407 -0.545644 25 8 0 -2.689309 2.297588 0.013572 26 1 0 -3.611989 2.076710 0.202240 27 1 0 -5.753960 -0.875363 0.756437 28 1 0 -4.711687 -1.798114 -0.355101 29 1 0 -4.352769 -1.770032 1.395436 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5460086 0.2488179 0.2363888 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 989.4068243434 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= 1.41D-06 NBF= 489 NBsUse= 488 1.00D-06 EigRej= 8.48D-07 NBFU= 488 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) = -728.585765758 A.U. after 14 cycles NFock= 14 Conv=0.82D-08 -V/T= 2.0020 ********************************************************************** 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 -- -19.16804 -19.14927 -19.13518 -19.12294 -10.27980 Alpha occ. eigenvalues -- -10.23456 -10.23115 -10.22917 -10.21171 -10.18557 Alpha occ. eigenvalues -- -10.17411 -10.17179 -10.16466 -10.16394 -10.16322 Alpha occ. eigenvalues -- -1.18300 -1.08576 -1.06826 -1.05364 -0.85526 Alpha occ. eigenvalues -- -0.79078 -0.77080 -0.74727 -0.73564 -0.71649 Alpha occ. eigenvalues -- -0.66310 -0.62027 -0.60582 -0.57111 -0.55870 Alpha occ. eigenvalues -- -0.55125 -0.52476 -0.51344 -0.50059 -0.48331 Alpha occ. eigenvalues -- -0.47672 -0.46766 -0.46525 -0.45063 -0.44173 Alpha occ. eigenvalues -- -0.42973 -0.41591 -0.41200 -0.40911 -0.40178 Alpha occ. eigenvalues -- -0.38997 -0.37214 -0.36386 -0.35149 -0.34518 Alpha occ. eigenvalues -- -0.32850 -0.30836 -0.27192 -0.25993 -0.23661 Alpha occ. eigenvalues -- -0.21205 Alpha virt. eigenvalues -- -0.04161 -0.00682 -0.00438 0.00009 0.00581 Alpha virt. eigenvalues -- 0.00641 0.02002 0.02532 0.03060 0.03768 Alpha virt. eigenvalues -- 0.04367 0.04771 0.04981 0.05510 0.06014 Alpha virt. eigenvalues -- 0.06463 0.06813 0.07527 0.08045 0.08590 Alpha virt. eigenvalues -- 0.09396 0.10090 0.10336 0.10936 0.11196 Alpha virt. eigenvalues -- 0.12210 0.12672 0.13172 0.13401 0.13914 Alpha virt. eigenvalues -- 0.14659 0.14892 0.15059 0.15547 0.15887 Alpha virt. eigenvalues -- 0.16271 0.17078 0.17259 0.18079 0.18207 Alpha virt. eigenvalues -- 0.18660 0.18967 0.19463 0.20024 0.20328 Alpha virt. eigenvalues -- 0.20399 0.20801 0.21158 0.21261 0.21827 Alpha virt. eigenvalues -- 0.22094 0.23242 0.23384 0.23916 0.24297 Alpha virt. eigenvalues -- 0.24335 0.24795 0.25208 0.25830 0.26078 Alpha virt. eigenvalues -- 0.26441 0.26925 0.27444 0.28151 0.28947 Alpha virt. eigenvalues -- 0.29158 0.29778 0.30011 0.30329 0.30890 Alpha virt. eigenvalues -- 0.31557 0.32193 0.32485 0.33047 0.33466 Alpha virt. eigenvalues -- 0.33963 0.34719 0.35304 0.35920 0.37337 Alpha virt. eigenvalues -- 0.38250 0.39370 0.39951 0.40581 0.41379 Alpha virt. eigenvalues -- 0.41997 0.42998 0.43073 0.43707 0.44627 Alpha virt. eigenvalues -- 0.45532 0.45836 0.47085 0.48600 0.49851 Alpha virt. eigenvalues -- 0.50449 0.51130 0.51387 0.52065 0.53018 Alpha virt. eigenvalues -- 0.53357 0.53674 0.54653 0.55992 0.56595 Alpha virt. eigenvalues -- 0.57708 0.58169 0.58284 0.58986 0.59906 Alpha virt. eigenvalues -- 0.59998 0.60519 0.61346 0.62208 0.62805 Alpha virt. eigenvalues -- 0.62912 0.64171 0.65512 0.65721 0.66296 Alpha virt. eigenvalues -- 0.66932 0.67459 0.68664 0.69154 0.69536 Alpha virt. eigenvalues -- 0.69829 0.70631 0.70786 0.71850 0.72156 Alpha virt. eigenvalues -- 0.72525 0.74008 0.74166 0.75805 0.76475 Alpha virt. eigenvalues -- 0.77335 0.78189 0.78940 0.79516 0.80422 Alpha virt. eigenvalues -- 0.81403 0.82746 0.83343 0.84264 0.85136 Alpha virt. eigenvalues -- 0.85730 0.86706 0.87555 0.88326 0.89759 Alpha virt. eigenvalues -- 0.91251 0.93068 0.93734 0.94274 0.96326 Alpha virt. eigenvalues -- 0.96629 0.98486 0.99212 1.00186 1.01212 Alpha virt. eigenvalues -- 1.02295 1.02918 1.04294 1.05603 1.06555 Alpha virt. eigenvalues -- 1.07879 1.08457 1.09006 1.09676 1.09855 Alpha virt. eigenvalues -- 1.11500 1.11795 1.12586 1.13251 1.13840 Alpha virt. eigenvalues -- 1.15131 1.15796 1.17195 1.18200 1.19900 Alpha virt. eigenvalues -- 1.21018 1.21019 1.22189 1.22709 1.23544 Alpha virt. eigenvalues -- 1.24831 1.25612 1.26499 1.27637 1.29218 Alpha virt. eigenvalues -- 1.30160 1.30863 1.32919 1.34913 1.35550 Alpha virt. eigenvalues -- 1.36099 1.37004 1.38348 1.39364 1.40012 Alpha virt. eigenvalues -- 1.41180 1.43316 1.43632 1.45316 1.45655 Alpha virt. eigenvalues -- 1.48458 1.50083 1.50955 1.53965 1.55273 Alpha virt. eigenvalues -- 1.56335 1.58600 1.60156 1.60404 1.62248 Alpha virt. eigenvalues -- 1.63297 1.66039 1.67043 1.67829 1.70044 Alpha virt. eigenvalues -- 1.70924 1.72806 1.73795 1.74600 1.76963 Alpha virt. eigenvalues -- 1.78902 1.80256 1.81370 1.82391 1.83192 Alpha virt. eigenvalues -- 1.85375 1.87354 1.88626 1.89520 1.90731 Alpha virt. eigenvalues -- 1.91926 1.94030 1.97411 1.98715 1.99788 Alpha virt. eigenvalues -- 2.01349 2.05131 2.06806 2.07149 2.09222 Alpha virt. eigenvalues -- 2.10240 2.12337 2.13792 2.15841 2.16491 Alpha virt. eigenvalues -- 2.19442 2.20941 2.21925 2.24496 2.25663 Alpha virt. eigenvalues -- 2.26347 2.26955 2.30614 2.30740 2.32231 Alpha virt. eigenvalues -- 2.32999 2.35231 2.36340 2.37616 2.38404 Alpha virt. eigenvalues -- 2.39643 2.40758 2.44067 2.44990 2.48103 Alpha virt. eigenvalues -- 2.51322 2.52612 2.54052 2.57679 2.61103 Alpha virt. eigenvalues -- 2.62692 2.63226 2.63716 2.64267 2.65332 Alpha virt. eigenvalues -- 2.66888 2.68993 2.70225 2.71206 2.74894 Alpha virt. eigenvalues -- 2.76434 2.78247 2.79780 2.80704 2.80906 Alpha virt. eigenvalues -- 2.81741 2.85315 2.86212 2.89437 2.91868 Alpha virt. eigenvalues -- 2.92056 2.94079 2.96021 2.98441 3.00873 Alpha virt. eigenvalues -- 3.01916 3.03023 3.04829 3.06953 3.10143 Alpha virt. eigenvalues -- 3.12808 3.13422 3.14406 3.17022 3.18893 Alpha virt. eigenvalues -- 3.20077 3.21785 3.23691 3.24963 3.26605 Alpha virt. eigenvalues -- 3.29531 3.30389 3.31259 3.32893 3.33872 Alpha virt. eigenvalues -- 3.35126 3.37490 3.37945 3.39595 3.40735 Alpha virt. eigenvalues -- 3.41551 3.44957 3.45695 3.46549 3.48114 Alpha virt. eigenvalues -- 3.49422 3.49620 3.50422 3.52509 3.52767 Alpha virt. eigenvalues -- 3.54920 3.57570 3.58893 3.60112 3.60394 Alpha virt. eigenvalues -- 3.60655 3.62470 3.63221 3.63360 3.65558 Alpha virt. eigenvalues -- 3.67165 3.67554 3.69203 3.72694 3.73769 Alpha virt. eigenvalues -- 3.74776 3.76629 3.78431 3.79447 3.79829 Alpha virt. eigenvalues -- 3.83400 3.85799 3.87591 3.90747 3.95171 Alpha virt. eigenvalues -- 3.95353 3.97696 3.99321 4.02707 4.04573 Alpha virt. eigenvalues -- 4.09388 4.10282 4.16247 4.17563 4.18794 Alpha virt. eigenvalues -- 4.19277 4.22226 4.24411 4.24925 4.26183 Alpha virt. eigenvalues -- 4.29033 4.33954 4.46200 4.48582 4.51240 Alpha virt. eigenvalues -- 4.57145 4.70898 4.80543 4.91851 5.00436 Alpha virt. eigenvalues -- 5.05878 5.08958 5.26904 5.29570 5.33979 Alpha virt. eigenvalues -- 5.46147 5.61568 5.71900 5.87084 5.97721 Alpha virt. eigenvalues -- 6.02519 6.39772 6.83333 6.85038 6.85907 Alpha virt. eigenvalues -- 6.92479 6.99367 6.99750 7.03492 7.04222 Alpha virt. eigenvalues -- 7.05506 7.08579 7.15390 7.20333 7.21683 Alpha virt. eigenvalues -- 7.25092 7.31010 7.34307 7.36871 7.39200 Alpha virt. eigenvalues -- 7.46235 7.53257 23.72355 23.92462 23.97545 Alpha virt. eigenvalues -- 24.00074 24.03568 24.04679 24.10974 24.15740 Alpha virt. eigenvalues -- 24.18763 24.21777 24.46896 49.99119 49.99811 Alpha virt. eigenvalues -- 50.06735 50.15117 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.817180 0.227069 -0.068656 0.070758 0.051161 -0.018248 2 O 0.227069 8.599373 0.406881 -0.677142 0.081105 -0.084256 3 C -0.068656 0.406881 8.481784 -1.761465 0.167749 -1.562190 4 C 0.070758 -0.677142 -1.761465 11.725240 -2.809939 0.088347 5 C 0.051161 0.081105 0.167749 -2.809939 13.946776 -3.022190 6 C -0.018248 -0.084256 -1.562190 0.088347 -3.022190 11.241519 7 C -0.014458 0.089643 -0.661089 0.227167 -3.844957 2.743654 8 C -0.162923 0.059929 0.924592 -1.517213 -0.123118 -0.960208 9 H -0.008161 -0.011168 -0.163308 -0.037263 -0.025312 0.057113 10 H 0.001525 -0.000649 0.037621 -0.052648 0.111427 0.054890 11 C -0.005650 -0.013200 -0.088246 0.343278 1.787729 -2.498403 12 C -0.001369 -0.001318 -0.042332 0.022345 -0.952321 0.452126 13 C 0.000002 -0.000029 0.015267 -0.010695 0.238126 -0.155358 14 O -0.000002 0.000000 0.000128 -0.004079 -0.006081 0.019047 15 C -0.000009 -0.000018 0.001721 -0.009945 0.019707 -0.069583 16 H 0.000000 0.000000 0.000004 0.000012 0.000144 0.000633 17 H -0.000000 -0.000000 0.000024 0.000140 0.001112 0.000333 18 H 0.000000 0.000000 0.000014 -0.000056 -0.001373 0.003030 19 H -0.000010 0.000003 0.003992 0.035978 0.070604 -0.091742 20 H -0.000020 0.000004 -0.000737 0.002935 -0.018055 -0.014043 21 O -0.000190 -0.000063 -0.004849 0.015931 0.130605 -0.216485 22 H -0.000003 0.000003 -0.002434 0.004271 0.007494 0.049874 23 H -0.000062 -0.000018 -0.002411 0.088592 0.148192 -0.410869 24 H 0.000173 -0.001012 0.029013 -0.038206 0.415072 -0.055292 25 O 0.002230 -0.008548 0.071622 0.268781 -0.166421 -0.106371 26 H 0.001482 0.033649 -0.158563 0.089112 0.063208 0.018762 27 H 0.402056 -0.049092 0.009913 0.014990 0.002152 0.000043 28 H 0.416474 -0.042008 -0.018478 0.001538 -0.002156 0.003939 29 H 0.425589 -0.041450 -0.027990 -0.006900 0.003677 -0.003319 7 8 9 10 11 12 1 C -0.014458 -0.162923 -0.008161 0.001525 -0.005650 -0.001369 2 O 0.089643 0.059929 -0.011168 -0.000649 -0.013200 -0.001318 3 C -0.661089 0.924592 -0.163308 0.037621 -0.088246 -0.042332 4 C 0.227167 -1.517213 -0.037263 -0.052648 0.343278 0.022345 5 C -3.844957 -0.123118 -0.025312 0.111427 1.787729 -0.952321 6 C 2.743654 -0.960208 0.057113 0.054890 -2.498403 0.452126 7 C 10.791214 -0.892807 0.029929 0.315400 -2.772953 0.965102 8 C -0.892807 7.578509 0.474277 -0.078687 0.743948 -0.032061 9 H 0.029929 0.474277 0.592209 -0.006125 0.013394 0.001123 10 H 0.315400 -0.078687 -0.006125 0.573090 -0.021394 -0.016411 11 C -2.772953 0.743948 0.013394 -0.021394 8.416898 -1.065961 12 C 0.965102 -0.032061 0.001123 -0.016411 -1.065961 6.822817 13 C -0.230127 0.037997 -0.000113 0.000469 0.595529 -0.676010 14 O 0.012515 0.000077 0.000001 0.000082 -0.091381 0.036195 15 C -0.010481 0.004558 0.000033 0.000007 -0.166898 0.114112 16 H 0.000089 -0.000007 -0.000000 -0.000001 -0.000793 0.005526 17 H -0.000338 -0.000031 0.000000 -0.000001 0.006992 -0.003008 18 H 0.001159 -0.000175 -0.000000 0.000004 0.001777 -0.006470 19 H -0.026439 -0.003398 0.000001 -0.000136 -0.021159 0.369377 20 H 0.043191 -0.004038 0.000024 0.000708 -0.119421 0.522433 21 O -0.312781 0.081663 0.000397 -0.006489 0.312570 -0.175962 22 H -0.013850 -0.011887 -0.000010 -0.002336 -0.045452 -0.019733 23 H -0.114399 0.002455 0.000036 -0.000785 0.653076 -0.093758 24 H 0.016350 -0.002362 0.000128 -0.000485 -0.033489 0.009684 25 O -0.040228 0.029484 -0.000093 0.000258 0.007410 -0.000007 26 H -0.000770 -0.024441 -0.000112 -0.000012 -0.000565 -0.000176 27 H -0.002290 -0.009500 0.000172 -0.000001 0.000007 -0.000002 28 H -0.004442 0.017360 -0.000586 0.000043 0.000732 0.000009 29 H 0.020262 0.004053 -0.001053 0.000049 -0.000811 -0.000015 13 14 15 16 17 18 1 C 0.000002 -0.000002 -0.000009 0.000000 -0.000000 0.000000 2 O -0.000029 0.000000 -0.000018 0.000000 -0.000000 0.000000 3 C 0.015267 0.000128 0.001721 0.000004 0.000024 0.000014 4 C -0.010695 -0.004079 -0.009945 0.000012 0.000140 -0.000056 5 C 0.238126 -0.006081 0.019707 0.000144 0.001112 -0.001373 6 C -0.155358 0.019047 -0.069583 0.000633 0.000333 0.003030 7 C -0.230127 0.012515 -0.010481 0.000089 -0.000338 0.001159 8 C 0.037997 0.000077 0.004558 -0.000007 -0.000031 -0.000175 9 H -0.000113 0.000001 0.000033 -0.000000 0.000000 -0.000000 10 H 0.000469 0.000082 0.000007 -0.000001 -0.000001 0.000004 11 C 0.595529 -0.091381 -0.166898 -0.000793 0.006992 0.001777 12 C -0.676010 0.036195 0.114112 0.005526 -0.003008 -0.006470 13 C 5.750440 0.311693 -0.149203 -0.078528 -0.030233 0.001780 14 O 0.311693 8.199864 -0.053735 0.005609 0.003619 -0.000212 15 C -0.149203 -0.053735 5.645455 0.450643 0.386488 0.362061 16 H -0.078528 0.005609 0.450643 0.515532 -0.024122 -0.021768 17 H -0.030233 0.003619 0.386488 -0.024122 0.545049 -0.027244 18 H 0.001780 -0.000212 0.362061 -0.021768 -0.027244 0.539769 19 H -0.009923 -0.002494 -0.016299 -0.000105 0.001182 0.000387 20 H -0.108223 0.002104 0.031143 0.000176 -0.000137 -0.000249 21 O 0.051951 -0.027212 -0.010787 0.000283 0.000410 0.000266 22 H -0.013163 0.046652 0.003098 0.000035 -0.000255 -0.000285 23 H 0.017174 0.001316 0.007197 0.000047 -0.000023 -0.000027 24 H -0.002780 0.000129 0.000484 -0.000000 0.000001 -0.000001 25 O 0.000222 -0.000000 0.000015 -0.000000 -0.000000 0.000000 26 H -0.000035 -0.000000 -0.000007 0.000000 0.000000 0.000000 27 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 28 H 0.000008 -0.000000 0.000000 0.000000 -0.000000 0.000000 29 H -0.000010 0.000000 -0.000000 -0.000000 0.000000 -0.000000 19 20 21 22 23 24 1 C -0.000010 -0.000020 -0.000190 -0.000003 -0.000062 0.000173 2 O 0.000003 0.000004 -0.000063 0.000003 -0.000018 -0.001012 3 C 0.003992 -0.000737 -0.004849 -0.002434 -0.002411 0.029013 4 C 0.035978 0.002935 0.015931 0.004271 0.088592 -0.038206 5 C 0.070604 -0.018055 0.130605 0.007494 0.148192 0.415072 6 C -0.091742 -0.014043 -0.216485 0.049874 -0.410869 -0.055292 7 C -0.026439 0.043191 -0.312781 -0.013850 -0.114399 0.016350 8 C -0.003398 -0.004038 0.081663 -0.011887 0.002455 -0.002362 9 H 0.000001 0.000024 0.000397 -0.000010 0.000036 0.000128 10 H -0.000136 0.000708 -0.006489 -0.002336 -0.000785 -0.000485 11 C -0.021159 -0.119421 0.312570 -0.045452 0.653076 -0.033489 12 C 0.369377 0.522433 -0.175962 -0.019733 -0.093758 0.009684 13 C -0.009923 -0.108223 0.051951 -0.013163 0.017174 -0.002780 14 O -0.002494 0.002104 -0.027212 0.046652 0.001316 0.000129 15 C -0.016299 0.031143 -0.010787 0.003098 0.007197 0.000484 16 H -0.000105 0.000176 0.000283 0.000035 0.000047 -0.000000 17 H 0.001182 -0.000137 0.000410 -0.000255 -0.000023 0.000001 18 H 0.000387 -0.000249 0.000266 -0.000285 -0.000027 -0.000001 19 H 0.564613 -0.029210 0.017007 0.002220 0.003650 0.000576 20 H -0.029210 0.547169 0.010728 -0.002906 0.007297 0.000168 21 O 0.017007 0.010728 8.222151 0.232334 -0.065635 0.001058 22 H 0.002220 -0.002906 0.232334 0.499925 -0.020851 -0.000236 23 H 0.003650 0.007297 -0.065635 -0.020851 0.734532 0.005539 24 H 0.000576 0.000168 0.001058 -0.000236 0.005539 0.565021 25 O -0.000057 0.000003 0.000052 -0.000006 -0.000144 -0.000847 26 H 0.000005 -0.000000 0.000004 0.000000 0.000007 -0.000054 27 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000001 28 H 0.000000 0.000000 -0.000001 -0.000000 0.000000 -0.000001 29 H -0.000000 -0.000001 -0.000003 0.000000 -0.000000 -0.000004 25 26 27 28 29 1 C 0.002230 0.001482 0.402056 0.416474 0.425589 2 O -0.008548 0.033649 -0.049092 -0.042008 -0.041450 3 C 0.071622 -0.158563 0.009913 -0.018478 -0.027990 4 C 0.268781 0.089112 0.014990 0.001538 -0.006900 5 C -0.166421 0.063208 0.002152 -0.002156 0.003677 6 C -0.106371 0.018762 0.000043 0.003939 -0.003319 7 C -0.040228 -0.000770 -0.002290 -0.004442 0.020262 8 C 0.029484 -0.024441 -0.009500 0.017360 0.004053 9 H -0.000093 -0.000112 0.000172 -0.000586 -0.001053 10 H 0.000258 -0.000012 -0.000001 0.000043 0.000049 11 C 0.007410 -0.000565 0.000007 0.000732 -0.000811 12 C -0.000007 -0.000176 -0.000002 0.000009 -0.000015 13 C 0.000222 -0.000035 -0.000000 0.000008 -0.000010 14 O -0.000000 -0.000000 0.000000 -0.000000 0.000000 15 C 0.000015 -0.000007 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 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 19 H -0.000057 0.000005 -0.000000 0.000000 -0.000000 20 H 0.000003 -0.000000 0.000000 0.000000 -0.000001 21 O 0.000052 0.000004 0.000000 -0.000001 -0.000003 22 H -0.000006 0.000000 -0.000000 -0.000000 0.000000 23 H -0.000144 0.000007 0.000000 0.000000 -0.000000 24 H -0.000847 -0.000054 -0.000001 -0.000001 -0.000004 25 O 8.156012 0.262429 0.000015 0.000208 0.000112 26 H 0.262429 0.410156 0.000224 -0.000043 0.000010 27 H 0.000015 0.000224 0.548376 -0.027072 -0.028046 28 H 0.000208 -0.000043 -0.027072 0.564451 -0.048918 29 H 0.000112 0.000010 -0.028046 -0.048918 0.568235 Mulliken charges: 1 1 C -0.135940 2 O -0.567688 3 C 0.412422 4 C -0.073863 5 C -0.274117 6 C 0.535246 7 C -0.313267 8 C -0.136045 9 H 0.084464 10 H 0.090588 11 C 0.062436 12 C -0.233937 13 C 0.443773 14 O -0.453834 15 C -0.539754 16 H 0.146593 17 H 0.140045 18 H 0.147617 19 H 0.131380 20 H 0.128958 21 O -0.256952 22 H 0.287500 23 H 0.039873 24 H 0.091374 25 O -0.476130 26 H 0.305729 27 H 0.138056 28 H 0.138941 29 H 0.136532 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.277590 2 O -0.567688 3 C 0.412422 4 C -0.073863 5 C -0.182743 6 C 0.535246 7 C -0.222679 8 C -0.051581 11 C 0.102309 12 C 0.026401 13 C 0.443773 14 O -0.453834 15 C -0.105500 21 O 0.030548 25 O -0.170401 Electronic spatial extent (au): = 4627.4242 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1867 Y= -2.2497 Z= 2.9794 Tot= 3.9174 Quadrupole moment (field-independent basis, Debye-Ang): XX= -75.4730 YY= -89.2031 ZZ= -90.8487 XY= 4.4794 XZ= 7.1133 YZ= -0.5685 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.7019 YY= -4.0282 ZZ= -5.6737 XY= 4.4794 XZ= 7.1133 YZ= -0.5685 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -103.6671 YYY= -11.8909 ZZZ= -0.0692 XYY= -1.6651 XXY= -33.2177 XXZ= 53.8903 XZZ= 7.4497 YZZ= 1.6961 YYZ= 2.4047 XYZ= 4.4054 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4621.5732 YYYY= -680.2445 ZZZZ= -402.7596 XXXY= -13.7053 XXXZ= 117.4540 YYYX= 9.9808 YYYZ= 3.3019 ZZZX= -22.9932 ZZZY= 3.8095 XXYY= -880.3354 XXZZ= -878.2288 YYZZ= -180.1055 XXYZ= 11.8852 YYXZ= -12.6126 ZZXY= -8.5540 N-N= 9.894068243434D+02 E-N=-3.682740423191D+03 KE= 7.271021282572D+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 0.000041881 -0.000036662 0.000315760 2 8 -0.001019116 0.000010119 -0.000262960 3 6 0.000735021 -0.000096654 0.000092534 4 6 -0.000630428 -0.000309636 0.000896029 5 6 -0.000117355 0.000242901 -0.004822754 6 6 -0.029024138 -0.009522694 0.004478022 7 6 0.001913115 -0.000020205 -0.000683445 8 6 -0.000608407 0.000949940 0.001473080 9 1 0.000018910 -0.000107514 -0.000083584 10 1 -0.000918660 0.000059373 0.001238723 11 6 -0.362433067 -0.184679661 0.233585973 12 6 -0.021871194 -0.028315147 0.024064569 13 6 -0.005584217 -0.005497673 0.000016420 14 8 0.001758531 0.005933558 -0.003789521 15 6 -0.000465482 -0.000336489 0.001050401 16 1 0.000293462 0.000012552 0.000100726 17 1 0.000249827 0.000107508 -0.000150532 18 1 -0.000066596 0.000296239 -0.000099908 19 1 0.002548751 -0.006240264 0.002240748 20 1 -0.000738742 0.002213473 -0.001793105 21 8 0.431951112 0.220307364 -0.267130648 22 1 0.009188939 0.012460210 -0.016672673 23 1 -0.022775108 -0.007143898 0.024357961 24 1 -0.001107329 -0.000563899 0.001320491 25 8 -0.001407515 0.000263450 0.000337494 26 1 0.000027213 0.000000177 -0.000007520 27 1 -0.000050123 -0.000007040 -0.000013516 28 1 0.000071335 -0.000006719 -0.000028703 29 1 0.000019381 0.000027292 -0.000030061 ------------------------------------------------------------------- Cartesian Forces: Max 0.431951112 RMS 0.078140192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.573369238 RMS 0.049274760 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 --- 0.01416 0.01543 0.02041 0.02111 0.02140 Eigenvalues --- 0.02167 0.02173 0.02179 0.02187 0.02212 Eigenvalues --- 0.02229 0.02239 0.03800 0.04948 0.05246 Eigenvalues --- 0.05687 0.06058 0.07194 0.07460 0.09022 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 --- 0.17294 0.20198 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 0.33793 0.33985 0.34251 0.34300 Eigenvalues --- 0.34374 0.34385 0.34471 0.35001 0.35066 Eigenvalues --- 0.35482 0.35748 0.35822 0.42183 0.42330 Eigenvalues --- 0.42716 0.45737 0.46785 0.47339 0.48060 Eigenvalues --- 0.50287 0.51385 0.52219 0.53927 0.97161 Eigenvalues --- 1.78780 RFO step: Lambda=-1.85221154D-01 EMin= 2.48609983D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.869 Iteration 1 RMS(Cart)= 0.06390945 RMS(Int)= 0.00452791 Iteration 2 RMS(Cart)= 0.00638858 RMS(Int)= 0.00036874 Iteration 3 RMS(Cart)= 0.00002158 RMS(Int)= 0.00036816 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00036816 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68505 -0.00024 0.00000 -0.00035 -0.00035 2.68470 R2 2.05568 0.00005 0.00000 0.00008 0.00008 2.05577 R3 2.06685 0.00004 0.00000 0.00006 0.00006 2.06691 R4 2.06703 -0.00000 0.00000 -0.00000 -0.00000 2.06703 R5 2.59576 0.00083 0.00000 0.00105 0.00105 2.59682 R6 2.65420 -0.00086 0.00000 -0.00120 -0.00120 2.65300 R7 2.62000 0.00032 0.00000 0.00040 0.00040 2.62040 R8 2.61485 0.00002 0.00000 0.00002 0.00002 2.61487 R9 2.57690 0.00139 0.00000 0.00171 0.00171 2.57861 R10 2.63896 0.00183 0.00000 0.00246 0.00246 2.64142 R11 2.04477 0.00139 0.00000 0.00222 0.00222 2.04699 R12 2.62604 -0.00116 0.00000 -0.00150 -0.00150 2.62455 R13 2.85872 0.02389 0.00000 0.04185 0.04185 2.90057 R14 2.63826 0.00078 0.00000 0.00105 0.00105 2.63931 R15 2.04900 -0.00137 0.00000 -0.00221 -0.00221 2.04679 R16 2.04362 0.00009 0.00000 0.00014 0.00014 2.04375 R17 2.90849 0.02911 0.00000 0.05367 0.05367 2.96217 R18 2.07487 0.57337 0.00000 0.25248 0.25248 2.32734 R19 2.07681 0.01963 0.00000 0.03261 0.03261 2.10941 R20 2.86919 -0.00478 0.00000 -0.00847 -0.00847 2.86072 R21 2.07355 0.00189 0.00000 0.00312 0.00312 2.07667 R22 2.06909 0.00020 0.00000 0.00033 0.00033 2.06941 R23 2.29798 0.00377 0.00000 0.00283 0.00283 2.30081 R24 2.85545 -0.00000 0.00000 -0.00000 -0.00000 2.85544 R25 2.05672 0.00028 0.00000 0.00046 0.00046 2.05718 R26 2.06543 -0.00028 0.00000 -0.00046 -0.00046 2.06496 R27 2.06827 -0.00002 0.00000 -0.00003 -0.00003 2.06825 R28 1.85193 -0.00256 0.00000 -0.00318 -0.00318 1.84875 R29 1.82798 -0.00001 0.00000 -0.00002 -0.00002 1.82797 A1 1.85169 0.00001 0.00000 0.00003 0.00003 1.85173 A2 1.93881 0.00001 0.00000 0.00002 0.00002 1.93883 A3 1.93894 0.00003 0.00000 0.00007 0.00007 1.93900 A4 1.91087 0.00003 0.00000 0.00008 0.00008 1.91095 A5 1.91020 -0.00000 0.00000 -0.00000 -0.00000 1.91019 A6 1.91228 -0.00007 0.00000 -0.00019 -0.00019 1.91209 A7 2.06287 -0.00023 0.00000 -0.00046 -0.00046 2.06241 A8 1.99387 -0.00030 0.00000 -0.00054 -0.00054 1.99333 A9 2.19961 0.00057 0.00000 0.00120 0.00120 2.20081 A10 2.08967 -0.00026 0.00000 -0.00066 -0.00066 2.08901 A11 2.09653 -0.00133 0.00000 -0.00279 -0.00279 2.09374 A12 2.09720 0.00024 0.00000 0.00055 0.00055 2.09775 A13 2.08945 0.00108 0.00000 0.00223 0.00223 2.09168 A14 2.10183 0.00221 0.00000 0.00465 0.00465 2.10648 A15 2.07698 -0.00211 0.00000 -0.00485 -0.00485 2.07212 A16 2.10408 -0.00009 0.00000 0.00022 0.00022 2.10430 A17 2.07977 -0.00156 0.00000 -0.00313 -0.00313 2.07665 A18 2.10141 0.00245 0.00000 0.00492 0.00492 2.10633 A19 2.10149 -0.00088 0.00000 -0.00175 -0.00175 2.09975 A20 2.10955 -0.00037 0.00000 -0.00082 -0.00082 2.10873 A21 2.09599 -0.00053 0.00000 -0.00140 -0.00140 2.09459 A22 2.07758 0.00090 0.00000 0.00221 0.00220 2.07979 A23 2.08898 0.00132 0.00000 0.00275 0.00275 2.09172 A24 2.10621 -0.00065 0.00000 -0.00134 -0.00134 2.10487 A25 2.08793 -0.00067 0.00000 -0.00140 -0.00140 2.08653 A26 1.93893 -0.01969 0.00000 -0.04566 -0.04719 1.89174 A27 1.88824 0.00864 0.00000 0.02926 0.03002 1.91826 A28 1.90606 -0.00117 0.00000 -0.01769 -0.02006 1.88599 A29 1.88488 0.02079 0.00000 0.05714 0.05774 1.94262 A30 1.93167 -0.00950 0.00000 -0.03676 -0.03859 1.89308 A31 1.91337 0.00172 0.00000 0.01669 0.01736 1.93073 A32 1.99388 -0.00912 0.00000 -0.01994 -0.01993 1.97395 A33 1.90663 0.00764 0.00000 0.02079 0.02079 1.92742 A34 1.93002 0.00020 0.00000 -0.00157 -0.00162 1.92840 A35 1.87637 -0.00018 0.00000 -0.00195 -0.00183 1.87453 A36 1.90275 0.00371 0.00000 0.00672 0.00665 1.90940 A37 1.84780 -0.00175 0.00000 -0.00280 -0.00283 1.84496 A38 2.12827 -0.00595 0.00000 -0.01187 -0.01188 2.11639 A39 2.03937 0.00368 0.00000 0.00735 0.00735 2.04672 A40 2.11554 0.00227 0.00000 0.00453 0.00452 2.12006 A41 1.92281 0.00009 0.00000 0.00025 0.00025 1.92305 A42 1.93443 0.00026 0.00000 0.00070 0.00070 1.93512 A43 1.90766 -0.00056 0.00000 -0.00149 -0.00149 1.90617 A44 1.92483 0.00002 0.00000 0.00019 0.00019 1.92502 A45 1.90704 0.00009 0.00000 0.00013 0.00013 1.90717 A46 1.86603 0.00009 0.00000 0.00019 0.00019 1.86622 A47 1.86750 0.04144 0.00000 0.10428 0.10428 1.97178 A48 1.88302 -0.00005 0.00000 -0.00011 -0.00011 1.88291 D1 -3.13461 0.00001 0.00000 0.00005 0.00005 -3.13456 D2 -1.05937 0.00005 0.00000 0.00018 0.00018 -1.05919 D3 1.07407 -0.00001 0.00000 0.00000 0.00000 1.07407 D4 3.11578 0.00003 0.00000 0.00011 0.00011 3.11589 D5 -0.01695 0.00004 0.00000 0.00018 0.00018 -0.01677 D6 -3.13917 0.00007 0.00000 0.00031 0.00031 -3.13886 D7 -0.00056 -0.00007 0.00000 -0.00031 -0.00031 -0.00087 D8 -0.00583 0.00006 0.00000 0.00025 0.00025 -0.00558 D9 3.13278 -0.00008 0.00000 -0.00036 -0.00036 3.13242 D10 3.13449 0.00009 0.00000 0.00038 0.00038 3.13487 D11 0.00582 -0.00005 0.00000 -0.00022 -0.00022 0.00560 D12 0.00220 0.00011 0.00000 0.00046 0.00046 0.00265 D13 -3.12647 -0.00003 0.00000 -0.00014 -0.00014 -3.12661 D14 0.00164 -0.00009 0.00000 -0.00038 -0.00038 0.00126 D15 3.11715 0.00012 0.00000 0.00043 0.00043 3.11757 D16 -3.13698 0.00005 0.00000 0.00023 0.00023 -3.13675 D17 -0.02148 0.00026 0.00000 0.00105 0.00104 -0.02043 D18 -0.01756 0.00007 0.00000 0.00031 0.00031 -0.01726 D19 3.12106 -0.00007 0.00000 -0.00032 -0.00032 3.12074 D20 0.00611 -0.00005 0.00000 -0.00019 -0.00019 0.00592 D21 -3.10151 -0.00037 0.00000 -0.00162 -0.00162 -3.10313 D22 -3.10898 -0.00022 0.00000 -0.00094 -0.00094 -3.10993 D23 0.06658 -0.00055 0.00000 -0.00237 -0.00237 0.06421 D24 -0.00981 0.00022 0.00000 0.00092 0.00092 -0.00889 D25 3.11938 -0.00009 0.00000 -0.00039 -0.00039 3.11899 D26 3.09781 0.00061 0.00000 0.00248 0.00248 3.10028 D27 -0.05619 0.00030 0.00000 0.00117 0.00117 -0.05503 D28 1.51622 -0.01535 0.00000 -0.05157 -0.05105 1.46517 D29 -2.70089 0.00387 0.00000 0.00958 0.00944 -2.69145 D30 -0.61927 0.01031 0.00000 0.03662 0.03624 -0.58303 D31 -1.59098 -0.01567 0.00000 -0.05298 -0.05247 -1.64345 D32 0.47510 0.00355 0.00000 0.00816 0.00802 0.48312 D33 2.55672 0.01000 0.00000 0.03520 0.03482 2.59154 D34 0.00567 -0.00024 0.00000 -0.00103 -0.00103 0.00464 D35 3.13448 -0.00010 0.00000 -0.00043 -0.00044 3.13404 D36 -3.12364 0.00008 0.00000 0.00029 0.00029 -3.12335 D37 0.00516 0.00022 0.00000 0.00089 0.00089 0.00605 D38 3.09953 0.00960 0.00000 0.03339 0.03260 3.13213 D39 -1.08160 0.00882 0.00000 0.03265 0.03175 -1.04985 D40 0.94533 0.01132 0.00000 0.04061 0.03975 0.98508 D41 1.03143 -0.00232 0.00000 -0.01097 -0.01087 1.02056 D42 3.13349 -0.00310 0.00000 -0.01171 -0.01172 3.12177 D43 -1.12277 -0.00059 0.00000 -0.00375 -0.00372 -1.12648 D44 -1.06309 -0.01175 0.00000 -0.04519 -0.04432 -1.10741 D45 1.03897 -0.01252 0.00000 -0.04593 -0.04517 0.99380 D46 3.06590 -0.01002 0.00000 -0.03797 -0.03717 3.02873 D47 3.13579 0.00190 0.00000 -0.00325 -0.00403 3.13176 D48 -1.04720 -0.00487 0.00000 -0.00862 -0.00827 -1.05547 D49 1.05880 -0.00277 0.00000 -0.00873 -0.00829 1.05051 D50 0.23976 -0.00018 0.00000 -0.00388 -0.00383 0.23593 D51 -2.90371 0.00131 0.00000 0.00288 0.00290 -2.90081 D52 -1.87909 -0.00390 0.00000 -0.01607 -0.01608 -1.89516 D53 1.26064 -0.00241 0.00000 -0.00930 -0.00934 1.25129 D54 2.40860 -0.00362 0.00000 -0.01514 -0.01513 2.39346 D55 -0.73487 -0.00213 0.00000 -0.00838 -0.00840 -0.74327 D56 -2.95626 -0.00088 0.00000 -0.00386 -0.00388 -2.96014 D57 -0.82102 -0.00062 0.00000 -0.00298 -0.00299 -0.82401 D58 1.23130 -0.00070 0.00000 -0.00324 -0.00326 1.22804 D59 0.18347 0.00058 0.00000 0.00284 0.00285 0.18633 D60 2.31872 0.00085 0.00000 0.00372 0.00374 2.32246 D61 -1.91215 0.00077 0.00000 0.00346 0.00347 -1.90868 Item Value Threshold Converged? Maximum Force 0.573369 0.000450 NO RMS Force 0.049275 0.000300 NO Maximum Displacement 0.348912 0.001800 NO RMS Displacement 0.069299 0.001200 NO Predicted change in Energy=-1.010139D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016341 -0.007971 0.012296 2 8 0 -0.005693 -0.029544 1.432774 3 6 0 1.210269 -0.012215 2.072694 4 6 0 1.123346 -0.002755 3.473877 5 6 0 2.276950 0.018116 4.237728 6 6 0 3.535324 0.031494 3.629367 7 6 0 3.612449 0.030717 2.242660 8 6 0 2.454868 0.006165 1.461591 9 1 0 2.538719 0.013146 0.383361 10 1 0 4.578449 0.062160 1.753794 11 6 0 4.815117 0.003874 4.476320 12 6 0 5.136454 -1.487031 4.838309 13 6 0 6.393979 -1.639147 5.667262 14 8 0 6.920218 -0.678584 6.199033 15 6 0 6.970895 -3.029271 5.801246 16 1 0 7.753080 -3.039948 6.558316 17 1 0 6.190728 -3.752100 6.052081 18 1 0 7.394084 -3.337812 4.840218 19 1 0 4.309619 -1.929506 5.411199 20 1 0 5.224459 -2.091716 3.929559 21 8 0 5.741886 0.522688 3.852852 22 1 0 6.580377 0.536794 4.356671 23 1 0 4.616266 0.562379 5.422129 24 1 0 2.186381 0.047909 5.316745 25 8 0 -0.096256 -0.009840 4.085834 26 1 0 -0.774621 -0.005456 3.396264 27 1 0 -1.063669 -0.019489 -0.281681 28 1 0 0.460335 0.898739 -0.371076 29 1 0 0.486925 -0.887930 -0.398613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.420682 0.000000 3 C 2.397881 1.374177 0.000000 4 C 3.644373 2.332712 1.403908 0.000000 5 C 4.807717 3.616697 2.413731 1.383729 0.000000 6 C 5.069427 4.167439 2.798396 2.417227 1.397779 7 C 4.259594 3.708167 2.408568 2.777166 2.400836 8 C 2.864879 2.460989 1.386654 2.412949 2.781858 9 H 2.581951 2.752658 2.149248 3.399238 3.863248 10 H 4.914248 4.596284 3.384061 3.860134 3.386557 11 C 6.578042 5.701272 4.332736 3.825455 2.549396 12 C 7.213136 6.337477 5.023807 4.491079 3.286781 13 C 8.702390 7.840760 6.514498 5.938712 4.662620 14 O 9.318868 8.432481 7.076315 6.441036 5.088423 15 C 9.563559 8.760975 7.495968 6.983572 5.810704 16 H 10.602225 9.774062 8.490957 7.917808 6.687667 17 H 9.435317 8.578523 7.391023 6.810513 5.729229 18 H 9.450454 8.792726 7.547076 7.232680 6.149009 19 H 7.180138 6.169249 4.942427 4.197371 3.049920 20 H 6.866799 6.151503 4.887330 4.624990 3.637880 21 O 6.941805 6.260703 4.898024 4.663756 3.522571 22 H 7.917516 7.228156 5.861401 5.554244 4.336203 23 H 7.145114 6.134153 4.811413 4.039252 2.677953 24 H 5.743892 4.460540 3.388256 2.128091 1.083222 25 O 4.074323 2.654678 2.399948 1.364541 2.378227 26 H 3.467886 2.108819 2.385722 1.899555 3.165549 27 H 1.087865 2.014639 3.273214 4.345979 5.620160 28 H 1.093763 2.081530 2.713715 4.004490 5.031566 29 H 1.093824 2.081702 2.719828 4.023027 5.051808 6 7 8 9 10 6 C 0.000000 7 C 1.388850 0.000000 8 C 2.422246 1.396663 0.000000 9 H 3.395601 2.147137 1.081508 0.000000 10 H 2.146351 1.083114 2.144322 2.457842 0.000000 11 C 1.534915 2.536999 3.828756 4.683416 2.733415 12 C 2.516163 3.370986 4.563197 5.370784 3.496512 13 C 3.887926 4.717336 5.992606 6.746311 4.637438 14 O 4.308701 5.205510 6.546113 7.314237 5.078655 15 C 5.088073 5.771154 6.959955 7.632428 5.626954 16 H 5.983475 6.722997 7.957793 8.639503 6.541008 17 H 5.218840 5.955578 7.010977 7.723252 5.968525 18 H 5.263879 5.691666 6.855156 7.393718 5.386430 19 H 2.760431 3.790535 4.773502 5.673547 4.173202 20 H 2.729709 3.154192 4.261761 4.921297 3.128972 21 O 2.271593 2.714637 4.097489 4.749450 2.443709 22 H 3.171222 3.678825 5.067828 5.691783 3.317825 23 H 2.159692 3.376290 4.546084 5.477868 3.702476 24 H 2.160362 3.388800 3.864717 4.946072 4.291482 25 O 3.660389 4.141670 3.659938 4.544439 5.224602 26 H 4.316402 4.536352 3.764663 4.478409 5.599789 27 H 6.037353 5.314217 3.926800 3.663407 5.998610 28 H 5.119689 4.185798 2.851933 2.381834 4.708907 29 H 5.134462 4.193941 2.851765 2.373454 4.719756 11 12 13 14 15 11 C 0.000000 12 C 1.567511 0.000000 13 C 2.571122 1.513827 0.000000 14 O 2.804450 2.384737 1.217535 0.000000 15 C 3.950035 2.582813 1.511035 2.384646 0.000000 16 H 4.714996 3.495240 2.145548 2.529582 1.088615 17 H 4.299147 2.777638 2.157305 3.162318 1.092731 18 H 4.236787 2.919296 2.137680 3.023644 1.094468 19 H 2.206237 1.098928 2.120009 3.000120 2.905858 20 H 2.204088 1.095087 2.142944 3.165921 2.726217 21 O 1.231577 2.318759 2.896695 2.887228 4.233570 22 H 1.847827 2.532343 2.546982 2.233144 3.867315 23 H 1.116254 2.193519 2.840259 2.729791 4.311375 24 H 2.760164 3.359744 4.546747 4.869850 5.709234 25 O 4.926891 5.489041 6.875952 7.358243 7.874276 26 H 5.693134 6.262217 7.695142 8.217004 8.655658 27 H 7.563018 8.173708 9.676246 10.304199 10.517367 28 H 6.577398 7.395653 8.838017 9.347961 9.793580 29 H 6.579782 7.028684 8.500145 9.217376 9.223094 16 17 18 19 20 16 H 0.000000 17 H 1.790078 0.000000 18 H 1.780298 1.757359 0.000000 19 H 3.795575 2.696507 3.438498 0.000000 20 H 3.768744 2.862804 2.662580 1.748857 0.000000 21 O 4.904774 4.828237 4.313712 3.239304 2.666219 22 H 4.360683 4.628267 3.988548 3.514400 2.988312 23 H 4.909917 4.635784 4.823524 2.510706 3.105138 24 H 6.485716 5.569164 6.229797 2.902970 3.966384 25 O 8.769653 7.576068 8.231020 4.985323 5.715649 26 H 9.587930 8.343068 8.939650 5.797536 6.373841 27 H 11.560441 10.328369 10.429703 8.057870 7.846606 28 H 10.803419 9.783898 9.653126 7.500044 7.080619 29 H 10.287228 9.074596 9.008669 7.032196 6.528890 21 22 23 24 25 21 O 0.000000 22 H 0.978315 0.000000 23 H 1.931638 2.234633 0.000000 24 H 3.874276 4.524152 2.485987 0.000000 25 O 5.867007 6.704446 4.931632 2.594014 0.000000 26 H 6.553798 7.437231 5.786902 3.529678 0.967318 27 H 7.981472 8.958527 8.070544 6.473773 4.473384 28 H 6.773313 7.741932 7.137656 6.004536 4.582506 29 H 6.905028 7.859563 7.282575 6.035666 4.606670 26 27 28 29 26 H 0.000000 27 H 3.689312 0.000000 28 H 4.066391 1.781494 0.000000 29 H 4.095284 1.781069 1.787080 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 -4.745148 -1.083976 0.677266 2 8 0 -3.981480 0.077725 0.384690 3 6 0 -2.644556 -0.077660 0.107466 4 6 0 -1.977822 1.118600 -0.201384 5 6 0 -0.627544 1.099151 -0.503172 6 6 0 0.085619 -0.103004 -0.506148 7 6 0 -0.583308 -1.283053 -0.207948 8 6 0 -1.945214 -1.275030 0.101592 9 1 0 -2.447192 -2.206870 0.323746 10 1 0 -0.051695 -2.226555 -0.225975 11 6 0 1.593684 -0.118384 -0.791571 12 6 0 2.352957 0.192151 0.544155 13 6 0 3.858469 0.190528 0.385710 14 8 0 4.377917 0.208980 -0.715300 15 6 0 4.687465 0.158569 1.648632 16 1 0 5.734406 0.344707 1.415499 17 1 0 4.323848 0.892700 2.371747 18 1 0 4.591288 -0.825531 2.117841 19 1 0 2.064025 1.180136 0.928926 20 1 0 2.068312 -0.523910 1.322261 21 8 0 1.922750 -1.213431 -1.249139 22 1 0 2.877261 -1.269565 -1.456157 23 1 0 1.815926 0.695836 -1.522103 24 1 0 -0.138165 2.030626 -0.760528 25 8 0 -2.658404 2.301275 -0.209119 26 1 0 -3.582820 2.113423 0.005058 27 1 0 -5.761466 -0.739672 0.856161 28 1 0 -4.739119 -1.781379 -0.165296 29 1 0 -4.368482 -1.587693 1.572164 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4819695 0.2486522 0.2363234 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 981.4631529864 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= 8.85D-07 NBFU= 488 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262018/Gau-993564.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.998292 0.058404 0.001331 0.000587 Ang= 6.70 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) = -728.685762464 A.U. after 13 cycles NFock= 13 Conv=0.68D-08 -V/T= 2.0034 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 0.000033787 -0.000009061 0.000054201 2 8 -0.000418502 -0.000033517 0.000021867 3 6 0.000486164 0.000010585 -0.000313459 4 6 -0.000249190 -0.000639061 0.000220805 5 6 0.002467383 0.000620830 -0.000725084 6 6 -0.002320455 -0.001226187 0.003186497 7 6 0.000725944 -0.000119927 -0.001297605 8 6 -0.000558806 0.000650892 0.001007844 9 1 0.000018559 -0.000114846 -0.000065186 10 1 -0.000403856 0.000127483 0.001004807 11 6 -0.133360129 -0.074178746 0.090190420 12 6 -0.007926256 -0.000330372 0.006853677 13 6 -0.000685306 0.001046047 0.001479102 14 8 0.001871555 -0.000528700 -0.002465764 15 6 -0.000257399 -0.000052988 0.001104067 16 1 0.000067563 -0.000073169 -0.000020538 17 1 0.000067395 -0.000204290 -0.000029735 18 1 -0.000040155 0.000174182 -0.000082716 19 1 0.001358952 -0.000326662 -0.000383423 20 1 -0.000163681 0.001502904 -0.001226810 21 8 0.158474103 0.082583198 -0.095936738 22 1 -0.011456374 0.000648170 -0.003939367 23 1 -0.006775887 -0.009305028 0.000306227 24 1 -0.001008468 -0.000394253 0.000727756 25 8 -0.000139214 0.000161648 0.000499471 26 1 0.000163415 0.000008684 -0.000121199 27 1 -0.000016381 -0.000000018 -0.000010432 28 1 0.000034440 -0.000022454 -0.000018232 29 1 0.000010799 0.000024655 -0.000020453 ------------------------------------------------------------------- Cartesian Forces: Max 0.158474103 RMS 0.028967378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.196254491 RMS 0.016792259 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= -1.00D-01 DEPred=-1.01D-01 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 3.30D-01 DXNew= 5.0454D-01 9.8852D-01 Trust test= 9.90D-01 RLast= 3.30D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00249 0.00524 0.00572 0.00597 0.00620 Eigenvalues --- 0.01416 0.01541 0.02041 0.02111 0.02140 Eigenvalues --- 0.02167 0.02173 0.02179 0.02187 0.02212 Eigenvalues --- 0.02228 0.02239 0.03906 0.05228 0.05644 Eigenvalues --- 0.05690 0.05900 0.07189 0.07468 0.08583 Eigenvalues --- 0.09519 0.10105 0.10652 0.12916 0.15994 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16723 Eigenvalues --- 0.17239 0.20989 0.21980 0.22377 0.23488 Eigenvalues --- 0.24603 0.24986 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25039 0.29011 0.30541 0.31246 Eigenvalues --- 0.31445 0.33978 0.34137 0.34251 0.34300 Eigenvalues --- 0.34374 0.34385 0.34471 0.35002 0.35066 Eigenvalues --- 0.35482 0.35748 0.35822 0.42196 0.42330 Eigenvalues --- 0.42701 0.45740 0.46788 0.47338 0.48061 Eigenvalues --- 0.50287 0.51296 0.52220 0.53927 0.97167 Eigenvalues --- 1.40276 RFO step: Lambda=-6.39200840D-02 EMin= 2.48695522D-03 Quartic linear search produced a step of 1.10005. Iteration 1 RMS(Cart)= 0.19679199 RMS(Int)= 0.01888681 Iteration 2 RMS(Cart)= 0.04427298 RMS(Int)= 0.00766841 Iteration 3 RMS(Cart)= 0.00276718 RMS(Int)= 0.00763580 Iteration 4 RMS(Cart)= 0.00011164 RMS(Int)= 0.00763578 Iteration 5 RMS(Cart)= 0.00000390 RMS(Int)= 0.00763578 Iteration 6 RMS(Cart)= 0.00000014 RMS(Int)= 0.00763578 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68470 -0.00001 -0.00038 0.00010 -0.00028 2.68442 R2 2.05577 0.00002 0.00009 0.00008 0.00017 2.05594 R3 2.06691 0.00000 0.00007 0.00000 0.00007 2.06698 R4 2.06703 -0.00001 -0.00001 -0.00004 -0.00004 2.06699 R5 2.59682 0.00030 0.00116 0.00054 0.00170 2.59852 R6 2.65300 -0.00003 -0.00132 0.00037 -0.00095 2.65205 R7 2.62040 -0.00007 0.00044 -0.00034 0.00009 2.62048 R8 2.61487 -0.00033 0.00002 -0.00139 -0.00137 2.61350 R9 2.57861 0.00015 0.00188 -0.00042 0.00146 2.58006 R10 2.64142 -0.00102 0.00271 -0.00518 -0.00246 2.63896 R11 2.04699 0.00080 0.00244 0.00340 0.00585 2.05284 R12 2.62455 -0.00034 -0.00165 -0.00056 -0.00221 2.62234 R13 2.90057 -0.00133 0.04603 -0.00978 0.03625 2.93682 R14 2.63931 0.00016 0.00116 0.00030 0.00145 2.64076 R15 2.04679 -0.00081 -0.00243 -0.00350 -0.00594 2.04085 R16 2.04375 0.00007 0.00015 0.00029 0.00044 2.04419 R17 2.96217 -0.00111 0.05904 -0.00459 0.05445 3.01662 R18 2.32734 0.19625 0.27774 -0.07095 0.20679 2.53413 R19 2.10941 -0.00319 0.03587 -0.02117 0.01470 2.12411 R20 2.86072 0.00081 -0.00932 0.00480 -0.00452 2.85620 R21 2.07667 -0.00109 0.00343 -0.00601 -0.00258 2.07409 R22 2.06941 0.00018 0.00036 0.00083 0.00118 2.07060 R23 2.30081 -0.00069 0.00311 -0.00396 -0.00085 2.29996 R24 2.85544 0.00017 -0.00001 0.00092 0.00091 2.85635 R25 2.05718 0.00003 0.00051 0.00008 0.00059 2.05778 R26 2.06496 0.00008 -0.00051 0.00048 -0.00003 2.06493 R27 2.06825 0.00001 -0.00003 0.00005 0.00002 2.06826 R28 1.84875 -0.01184 -0.00350 -0.04015 -0.04366 1.80509 R29 1.82797 -0.00003 -0.00002 -0.00009 -0.00010 1.82786 A1 1.85173 0.00001 0.00004 0.00024 0.00028 1.85200 A2 1.93883 0.00001 0.00002 0.00009 0.00011 1.93894 A3 1.93900 0.00002 0.00008 0.00021 0.00028 1.93929 A4 1.91095 0.00001 0.00009 0.00025 0.00034 1.91129 A5 1.91019 -0.00000 -0.00000 0.00003 0.00003 1.91022 A6 1.91209 -0.00005 -0.00021 -0.00078 -0.00099 1.91111 A7 2.06241 -0.00018 -0.00051 -0.00124 -0.00175 2.06066 A8 1.99333 -0.00008 -0.00059 -0.00065 -0.00124 1.99209 A9 2.20081 0.00024 0.00132 0.00179 0.00311 2.20392 A10 2.08901 -0.00015 -0.00073 -0.00114 -0.00188 2.08713 A11 2.09374 -0.00024 -0.00306 -0.00260 -0.00567 2.08807 A12 2.09775 0.00039 0.00061 0.00287 0.00347 2.10122 A13 2.09168 -0.00015 0.00246 -0.00029 0.00216 2.09384 A14 2.10648 0.00024 0.00511 0.00278 0.00789 2.11437 A15 2.07212 -0.00109 -0.00534 -0.01232 -0.01768 2.05444 A16 2.10430 0.00086 0.00024 0.00976 0.00998 2.11428 A17 2.07665 0.00052 -0.00344 0.00247 -0.00098 2.07567 A18 2.10633 -0.00209 0.00541 -0.01236 -0.00698 2.09935 A19 2.09975 0.00158 -0.00192 0.01018 0.00823 2.10798 A20 2.10873 -0.00068 -0.00090 -0.00513 -0.00604 2.10269 A21 2.09459 -0.00039 -0.00154 -0.00571 -0.00728 2.08731 A22 2.07979 0.00107 0.00243 0.01071 0.01311 2.09290 A23 2.09172 0.00032 0.00302 0.00366 0.00667 2.09840 A24 2.10487 -0.00015 -0.00147 -0.00167 -0.00314 2.10172 A25 2.08653 -0.00017 -0.00154 -0.00193 -0.00348 2.08305 A26 1.89174 -0.00215 -0.05191 -0.05406 -0.12789 1.76386 A27 1.91826 0.00173 0.03303 0.10897 0.13859 2.05685 A28 1.88599 -0.00176 -0.02207 -0.16336 -0.23093 1.65506 A29 1.94262 0.00406 0.06351 0.13841 0.19744 2.14007 A30 1.89308 -0.00522 -0.04245 -0.19464 -0.27232 1.62076 A31 1.93073 0.00299 0.01910 0.14840 0.19100 2.12174 A32 1.97395 -0.00057 -0.02193 -0.01482 -0.03717 1.93678 A33 1.92742 0.00031 0.02287 0.03426 0.05744 1.98486 A34 1.92840 -0.00063 -0.00178 -0.02204 -0.02465 1.90375 A35 1.87453 0.00052 -0.00202 0.00480 0.00341 1.87794 A36 1.90940 0.00025 0.00731 -0.00990 -0.00394 1.90546 A37 1.84496 0.00020 -0.00312 0.01003 0.00707 1.85203 A38 2.11639 0.00076 -0.01307 0.00248 -0.01124 2.10515 A39 2.04672 0.00013 0.00808 0.00226 0.00967 2.05639 A40 2.12006 -0.00090 0.00497 -0.00501 -0.00073 2.11934 A41 1.92305 0.00013 0.00027 0.00167 0.00193 1.92499 A42 1.93512 0.00034 0.00076 0.00424 0.00500 1.94012 A43 1.90617 -0.00040 -0.00164 -0.00567 -0.00730 1.89886 A44 1.92502 -0.00011 0.00021 0.00064 0.00084 1.92586 A45 1.90717 0.00003 0.00014 -0.00066 -0.00052 1.90664 A46 1.86622 -0.00001 0.00021 -0.00044 -0.00022 1.86600 A47 1.97178 -0.00348 0.11471 0.05681 0.17153 2.14331 A48 1.88291 -0.00037 -0.00013 -0.00346 -0.00358 1.87933 D1 -3.13456 0.00001 0.00006 0.00066 0.00072 -3.13383 D2 -1.05919 0.00003 0.00020 0.00116 0.00136 -1.05783 D3 1.07407 -0.00001 0.00000 0.00037 0.00037 1.07444 D4 3.11589 0.00001 0.00012 0.00081 0.00092 3.11681 D5 -0.01677 0.00001 0.00020 0.00119 0.00141 -0.01536 D6 -3.13886 0.00009 0.00034 0.00352 0.00385 -3.13501 D7 -0.00087 -0.00007 -0.00034 -0.00303 -0.00337 -0.00424 D8 -0.00558 0.00009 0.00028 0.00318 0.00343 -0.00215 D9 3.13242 -0.00006 -0.00040 -0.00337 -0.00379 3.12863 D10 3.13487 0.00012 0.00042 0.00445 0.00486 3.13973 D11 0.00560 -0.00005 -0.00024 -0.00216 -0.00239 0.00321 D12 0.00265 0.00012 0.00050 0.00485 0.00537 0.00802 D13 -3.12661 -0.00005 -0.00016 -0.00176 -0.00188 -3.12850 D14 0.00126 -0.00021 -0.00042 -0.00668 -0.00709 -0.00583 D15 3.11757 0.00007 0.00047 0.00321 0.00361 3.12119 D16 -3.13675 -0.00005 0.00026 -0.00017 0.00010 -3.13665 D17 -0.02043 0.00023 0.00115 0.00972 0.01080 -0.00963 D18 -0.01726 0.00007 0.00034 0.00310 0.00346 -0.01380 D19 3.12074 -0.00008 -0.00035 -0.00344 -0.00381 3.11694 D20 0.00592 0.00011 -0.00021 0.00210 0.00189 0.00781 D21 -3.10313 -0.00003 -0.00178 -0.00813 -0.00984 -3.11296 D22 -3.10993 -0.00014 -0.00104 -0.00765 -0.00878 -3.11871 D23 0.06421 -0.00028 -0.00261 -0.01788 -0.02051 0.04370 D24 -0.00889 0.00010 0.00101 0.00606 0.00704 -0.00185 D25 3.11899 -0.00009 -0.00043 -0.00455 -0.00493 3.11406 D26 3.10028 0.00017 0.00272 0.01582 0.01854 3.11882 D27 -0.05503 -0.00002 0.00128 0.00521 0.00657 -0.04846 D28 1.46517 -0.00463 -0.05616 -0.20365 -0.24326 1.22191 D29 -2.69145 0.00007 0.01039 -0.00057 0.01120 -2.68025 D30 -0.58303 0.00367 0.03987 0.14459 0.16651 -0.41652 D31 -1.64345 -0.00475 -0.05772 -0.21387 -0.25503 -1.89848 D32 0.48312 -0.00005 0.00882 -0.01079 -0.00057 0.48255 D33 2.59154 0.00355 0.03830 0.13437 0.15473 2.74628 D34 0.00464 -0.00022 -0.00113 -0.00955 -0.01068 -0.00604 D35 3.13404 -0.00005 -0.00048 -0.00302 -0.00351 3.13054 D36 -3.12335 -0.00001 0.00032 0.00109 0.00148 -3.12187 D37 0.00605 0.00015 0.00098 0.00763 0.00866 0.01471 D38 3.13213 0.00201 0.03586 0.09442 0.11431 -3.03675 D39 -1.04985 0.00252 0.03493 0.11491 0.13320 -0.91664 D40 0.98508 0.00257 0.04373 0.13461 0.16149 1.14657 D41 1.02056 -0.00126 -0.01195 -0.09146 -0.10670 0.91386 D42 3.12177 -0.00075 -0.01289 -0.07098 -0.08781 3.03396 D43 -1.12648 -0.00070 -0.00409 -0.05127 -0.05952 -1.18600 D44 -1.10741 -0.00409 -0.04875 -0.23479 -0.26276 -1.37016 D45 0.99380 -0.00359 -0.04969 -0.21431 -0.24386 0.74994 D46 3.02873 -0.00353 -0.04089 -0.19461 -0.21557 2.81316 D47 3.13176 -0.00115 -0.00444 -0.08163 -0.10189 3.02986 D48 -1.05547 -0.00009 -0.00910 0.01188 0.01111 -1.04436 D49 1.05051 -0.00194 -0.00912 -0.04133 -0.04296 1.00756 D50 0.23593 -0.00112 -0.00422 -0.08802 -0.09215 0.14377 D51 -2.90081 -0.00041 0.00319 -0.02802 -0.02502 -2.92582 D52 -1.89516 -0.00152 -0.01768 -0.12511 -0.14273 -2.03789 D53 1.25129 -0.00081 -0.01028 -0.06512 -0.07560 1.17570 D54 2.39346 -0.00215 -0.01665 -0.13444 -0.15084 2.24262 D55 -0.74327 -0.00145 -0.00924 -0.07445 -0.08370 -0.82697 D56 -2.96014 -0.00045 -0.00426 -0.03267 -0.03706 -2.99719 D57 -0.82401 -0.00026 -0.00329 -0.02784 -0.03124 -0.85524 D58 1.22804 -0.00032 -0.00358 -0.02933 -0.03304 1.19501 D59 0.18633 0.00025 0.00314 0.02744 0.03069 0.21701 D60 2.32246 0.00044 0.00411 0.03227 0.03651 2.35896 D61 -1.90868 0.00038 0.00382 0.03077 0.03471 -1.87397 Item Value Threshold Converged? Maximum Force 0.196254 0.000450 NO RMS Force 0.016792 0.000300 NO Maximum Displacement 0.656391 0.001800 NO RMS Displacement 0.227229 0.001200 NO Predicted change in Energy=-2.410552D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.091845 0.013890 0.101043 2 8 0 0.007639 -0.126483 1.511120 3 6 0 1.257156 -0.060190 2.081343 4 6 0 1.256746 -0.177415 3.479842 5 6 0 2.452924 -0.118191 4.171471 6 6 0 3.666826 0.049801 3.501868 7 6 0 3.660013 0.167484 2.119201 8 6 0 2.457317 0.116287 1.409474 9 1 0 2.472162 0.220305 0.332849 10 1 0 4.589923 0.323395 1.592608 11 6 0 5.002683 0.075554 4.295621 12 6 0 5.113972 -1.448449 4.757443 13 6 0 6.287765 -1.647105 5.688667 14 8 0 6.911856 -0.691744 6.111857 15 6 0 6.713115 -3.064798 5.995107 16 1 0 7.465216 -3.071608 6.782547 17 1 0 5.856994 -3.680176 6.282151 18 1 0 7.135635 -3.509909 5.088888 19 1 0 4.217519 -1.821350 5.269266 20 1 0 5.244928 -2.081987 3.873097 21 8 0 6.034554 0.746857 3.763749 22 1 0 6.857500 0.884142 4.228877 23 1 0 4.530676 0.393609 5.264899 24 1 0 2.414447 -0.192929 5.254528 25 8 0 0.083240 -0.336458 4.159300 26 1 0 -0.634528 -0.331770 3.510929 27 1 0 -1.151107 -0.060429 -0.135783 28 1 0 0.288122 0.986194 -0.225529 29 1 0 0.453151 -0.782664 -0.413625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.420535 0.000000 3 C 2.397265 1.375079 0.000000 4 C 3.643018 2.332108 1.403403 0.000000 5 C 4.802257 3.613441 2.408705 1.383004 0.000000 6 C 5.068975 4.169389 2.799375 2.420867 1.396477 7 C 4.262980 3.714299 2.413916 2.783162 2.398017 8 C 2.867177 2.463776 1.386701 2.411235 2.771935 9 H 2.582726 2.753627 2.147592 3.396908 3.853566 10 H 4.923364 4.605036 3.390182 3.862969 3.378209 11 C 6.599432 5.722301 4.353209 3.842074 2.560122 12 C 7.135897 6.193613 4.895284 4.257462 3.032182 13 C 8.641751 7.694425 6.390470 5.687710 4.398348 14 O 9.256329 8.315919 6.972770 6.258778 4.896543 15 C 9.514504 8.585059 7.356134 6.665996 5.491572 16 H 10.548553 9.595684 8.349249 7.604559 6.376791 17 H 9.340284 8.343047 7.204831 6.425306 5.360075 18 H 9.462147 8.663505 7.449993 6.946645 5.854330 19 H 6.974902 5.892311 4.693430 3.830240 2.686950 20 H 6.863107 6.068948 4.816676 4.437076 3.426486 21 O 7.175335 6.493133 5.128874 4.874663 3.707105 22 H 8.129560 7.438290 6.071863 5.749470 4.517550 23 H 6.940987 5.900782 4.588780 3.772416 2.403036 24 H 5.734343 4.450870 3.380244 2.118968 1.086315 25 O 4.077113 2.657567 2.402563 1.365311 2.379746 26 H 3.470058 2.110392 2.386616 1.897817 3.164536 27 H 1.087954 2.014782 3.273435 4.345594 5.616477 28 H 1.093801 2.081508 2.712122 4.002749 5.023907 29 H 1.093802 2.081754 2.719055 4.021341 5.046159 6 7 8 9 10 6 C 0.000000 7 C 1.387683 0.000000 8 C 2.417736 1.397430 0.000000 9 H 3.391014 2.145888 1.081740 0.000000 10 H 2.138279 1.079973 2.150451 2.466279 0.000000 11 C 1.554098 2.558909 3.848427 4.704047 2.745556 12 C 2.432171 3.418415 4.551386 5.416727 3.664729 13 C 3.811942 4.789457 6.007776 6.835995 4.852137 14 O 4.229911 5.220541 6.527498 7.344361 5.181263 15 C 5.019646 5.898451 7.018486 7.799920 5.947251 16 H 5.910483 6.835062 8.006974 8.795788 6.835848 17 H 5.141939 6.079586 7.050809 7.878137 6.294908 18 H 5.217548 5.867044 6.969508 7.634290 5.779173 19 H 2.632141 3.766853 4.663769 5.619862 4.272755 20 H 2.678197 3.263162 4.321183 5.051944 3.378687 21 O 2.482057 2.945956 4.328609 4.973829 2.641994 22 H 3.377139 3.897211 5.282068 5.903465 3.522252 23 H 1.993168 3.271789 4.386346 5.347209 3.673441 24 H 2.167761 3.392876 3.857706 4.939334 4.290565 25 O 3.663810 4.148406 3.660979 4.545181 5.228146 26 H 4.318254 4.541942 3.765152 4.478448 5.603934 27 H 6.037974 5.318249 3.929347 3.664219 6.007834 28 H 5.117222 4.187803 2.852259 2.380841 4.717034 29 H 5.133400 4.195469 2.854555 2.374780 4.728765 11 12 13 14 15 11 C 0.000000 12 C 1.596324 0.000000 13 C 2.561165 1.511433 0.000000 14 O 2.744521 2.374747 1.217084 0.000000 15 C 3.959248 2.588755 1.511517 2.384222 0.000000 16 H 4.706750 3.502005 2.147597 2.533730 1.088928 17 H 4.333781 2.803109 2.161288 3.173714 1.092715 18 H 4.246681 2.906302 2.132758 3.006426 1.094477 19 H 2.272161 1.097564 2.119476 3.040628 2.881147 20 H 2.211831 1.095714 2.138440 3.118248 2.761235 21 O 1.341004 2.579587 3.082284 2.890128 4.468570 22 H 2.024503 2.959772 2.977044 2.456009 4.328341 23 H 1.124033 1.997730 2.726069 2.750517 4.154133 24 H 2.773185 3.018420 4.160012 4.605487 5.222512 25 O 4.938549 5.186769 6.523258 7.111167 7.400627 26 H 5.706120 5.987155 7.375011 7.990138 8.223651 27 H 7.584521 8.069788 9.580113 10.219732 10.414415 28 H 6.595237 7.351621 8.826533 9.319430 9.817708 29 H 6.603922 6.993317 8.486928 9.181778 9.244844 16 17 18 19 20 16 H 0.000000 17 H 1.790846 0.000000 18 H 1.780228 1.757211 0.000000 19 H 3.794825 2.677508 3.376265 0.000000 20 H 3.791296 2.955059 2.663058 1.752938 0.000000 21 O 5.073520 5.096321 4.592214 3.487676 2.939018 22 H 4.747473 5.103914 4.486051 3.920662 3.394832 23 H 4.787745 4.403367 4.696194 2.236991 2.928455 24 H 6.010982 5.006799 5.772297 2.429617 3.672672 25 O 8.297954 7.001656 7.789172 4.530916 5.456355 26 H 9.155111 7.812257 8.542011 5.371495 6.145114 27 H 11.453013 10.168871 10.385865 7.819050 7.814543 28 H 10.820793 9.753833 9.764548 7.315411 7.126177 29 H 10.305009 9.079126 9.075853 6.895259 6.559372 21 22 23 24 25 21 O 0.000000 22 H 0.955212 0.000000 23 H 2.154039 2.593853 0.000000 24 H 4.026264 4.685377 2.196033 0.000000 25 O 6.062028 6.883699 4.640586 2.579662 0.000000 26 H 6.760474 7.623934 5.502901 3.515063 0.967263 27 H 8.215338 9.169528 7.852145 6.464224 4.477449 28 H 6.999508 7.937813 6.963852 5.995217 4.584552 29 H 7.137364 8.083734 7.089110 6.026810 4.609510 26 27 28 29 26 H 0.000000 27 H 3.693100 0.000000 28 H 4.068099 1.781812 0.000000 29 H 4.097374 1.781140 1.786470 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 -4.808948 -0.654829 0.839032 2 8 0 -3.943780 0.327415 0.287128 3 6 0 -2.622562 -0.005178 0.101097 4 6 0 -1.850124 1.013927 -0.477094 5 6 0 -0.506273 0.798019 -0.722344 6 6 0 0.100977 -0.417004 -0.398133 7 6 0 -0.668989 -1.421384 0.171109 8 6 0 -2.029427 -1.218052 0.417430 9 1 0 -2.614729 -2.017070 0.852348 10 1 0 -0.216257 -2.374179 0.402533 11 6 0 1.620827 -0.624673 -0.647433 12 6 0 2.247385 0.338256 0.460918 13 6 0 3.750023 0.419568 0.319857 14 8 0 4.310448 -0.078539 -0.638844 15 6 0 4.531434 1.051336 1.448993 16 1 0 5.573940 1.179169 1.161585 17 1 0 4.097369 2.010808 1.740586 18 1 0 4.476341 0.397545 2.325009 19 1 0 1.855123 1.362818 0.428530 20 1 0 1.999748 -0.050912 1.454806 21 8 0 2.057477 -1.876700 -0.847581 22 1 0 2.958087 -2.077362 -1.094698 23 1 0 1.693009 0.159027 -1.449963 24 1 0 0.057530 1.601051 -1.188549 25 8 0 -2.420549 2.209127 -0.809043 26 1 0 -3.359770 2.159091 -0.583302 27 1 0 -5.793224 -0.194419 0.892598 28 1 0 -4.854945 -1.542087 0.201021 29 1 0 -4.486923 -0.943823 1.843614 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3781746 0.2570731 0.2387459 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 977.5092028660 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= 1.56D-06 NBF= 489 NBsUse= 488 1.00D-06 EigRej= 8.96D-07 NBFU= 488 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262018/Gau-993564.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.984636 0.174439 0.006122 0.005062 Ang= 20.11 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) = -728.682003711 A.U. after 14 cycles NFock= 14 Conv=0.59D-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 -0.000096257 0.000046670 -0.000185744 2 8 0.000311722 0.000061336 -0.000094364 3 6 0.000597779 0.000195425 -0.001144907 4 6 0.001566171 -0.000361714 -0.000542959 5 6 -0.000041568 0.000825458 0.003785839 6 6 0.022230285 0.012494989 -0.019292884 7 6 -0.003771125 0.000450394 0.001212011 8 6 -0.000932786 -0.000126135 -0.001947563 9 1 -0.000247698 -0.000070252 -0.000154925 10 1 0.001265631 0.000195754 -0.001149446 11 6 -0.088681181 -0.047661876 0.065562351 12 6 0.030581462 0.004555320 -0.016221148 13 6 0.008250020 0.001984755 -0.004187430 14 8 0.000087877 -0.003297000 0.002679221 15 6 -0.001499046 -0.000204517 0.002367106 16 1 -0.000240927 -0.000134514 -0.000003008 17 1 0.000027631 -0.000509948 0.000198741 18 1 -0.000019977 0.000177020 0.000043780 19 1 -0.000247543 0.008004297 -0.004428861 20 1 0.001057181 -0.004695533 0.001150870 21 8 0.004882477 0.013134870 -0.041175036 22 1 -0.003898605 -0.010602306 0.020016601 23 1 0.027791675 0.024769378 -0.005601591 24 1 -0.000204418 0.000822621 -0.000783214 25 8 0.001315403 -0.000038266 -0.000016792 26 1 -0.000093880 -0.000000426 -0.000136625 27 1 0.000035442 0.000023357 0.000001808 28 1 -0.000036789 0.000001085 0.000018754 29 1 0.000011046 -0.000040241 0.000029411 ------------------------------------------------------------------- Cartesian Forces: Max 0.088681181 RMS 0.015456264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040549395 RMS 0.007473916 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 3 2 DE= 3.76D-03 DEPred=-2.41D-02 R=-1.56D-01 Trust test=-1.56D-01 RLast= 9.17D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00249 0.00523 0.00587 0.00598 0.00620 Eigenvalues --- 0.01416 0.01539 0.02041 0.02112 0.02140 Eigenvalues --- 0.02168 0.02173 0.02180 0.02187 0.02211 Eigenvalues --- 0.02228 0.02238 0.04108 0.04501 0.05217 Eigenvalues --- 0.05662 0.06712 0.07148 0.07506 0.08991 Eigenvalues --- 0.09249 0.10105 0.10648 0.12802 0.15973 Eigenvalues --- 0.15996 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16543 Eigenvalues --- 0.17301 0.21890 0.22378 0.23473 0.23674 Eigenvalues --- 0.24620 0.24958 0.24988 0.24998 0.25000 Eigenvalues --- 0.25000 0.25024 0.28574 0.30559 0.31123 Eigenvalues --- 0.31247 0.33933 0.34050 0.34254 0.34300 Eigenvalues --- 0.34374 0.34385 0.34471 0.35001 0.35066 Eigenvalues --- 0.35485 0.35747 0.35821 0.42219 0.42330 Eigenvalues --- 0.42670 0.45749 0.46790 0.47336 0.48061 Eigenvalues --- 0.50286 0.51304 0.52220 0.53927 0.88164 Eigenvalues --- 0.97186 RFO step: Lambda=-2.17611062D-02 EMin= 2.49365474D-03 Quartic linear search produced a step of -0.54197. Iteration 1 RMS(Cart)= 0.15768918 RMS(Int)= 0.00744934 Iteration 2 RMS(Cart)= 0.01408870 RMS(Int)= 0.00043769 Iteration 3 RMS(Cart)= 0.00007380 RMS(Int)= 0.00043305 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00043305 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68442 0.00014 0.00015 0.00011 0.00026 2.68468 R2 2.05594 -0.00004 -0.00009 0.00001 -0.00009 2.05585 R3 2.06698 -0.00002 -0.00004 -0.00001 -0.00005 2.06694 R4 2.06699 0.00002 0.00002 0.00001 0.00003 2.06702 R5 2.59852 -0.00011 -0.00092 0.00053 -0.00039 2.59813 R6 2.65205 0.00136 0.00052 0.00124 0.00176 2.65381 R7 2.62048 -0.00179 -0.00005 -0.00183 -0.00188 2.61861 R8 2.61350 -0.00034 0.00074 -0.00097 -0.00023 2.61327 R9 2.58006 -0.00112 -0.00079 -0.00060 -0.00139 2.57868 R10 2.63896 -0.00087 0.00133 -0.00259 -0.00126 2.63770 R11 2.05284 -0.00083 -0.00317 0.00106 -0.00211 2.05073 R12 2.62234 0.00212 0.00120 0.00135 0.00254 2.62488 R13 2.93682 -0.00865 -0.01965 -0.01183 -0.03148 2.90534 R14 2.64076 0.00035 -0.00079 0.00082 0.00003 2.64079 R15 2.04085 0.00168 0.00322 0.00003 0.00324 2.04410 R16 2.04419 0.00014 -0.00024 0.00036 0.00012 2.04431 R17 3.01662 -0.00829 -0.02951 -0.01057 -0.04008 2.97654 R18 2.53413 0.01042 -0.11207 0.12572 0.01365 2.54778 R19 2.12411 -0.00949 -0.00797 -0.01749 -0.02545 2.09866 R20 2.85620 0.00607 0.00245 0.01048 0.01294 2.86913 R21 2.07409 -0.00458 0.00140 -0.00868 -0.00728 2.06681 R22 2.07060 0.00191 -0.00064 0.00308 0.00244 2.07304 R23 2.29996 -0.00161 0.00046 -0.00120 -0.00074 2.29922 R24 2.85635 0.00067 -0.00049 0.00145 0.00096 2.85731 R25 2.05778 -0.00017 -0.00032 -0.00009 -0.00041 2.05737 R26 2.06493 0.00032 0.00002 0.00058 0.00059 2.06553 R27 2.06826 -0.00012 -0.00001 -0.00014 -0.00015 2.06811 R28 1.80509 0.00486 0.02366 -0.01616 0.00750 1.81259 R29 1.82786 0.00016 0.00006 0.00010 0.00015 1.82801 A1 1.85200 0.00002 -0.00015 0.00012 -0.00003 1.85198 A2 1.93894 -0.00001 -0.00006 0.00003 -0.00003 1.93891 A3 1.93929 -0.00006 -0.00015 -0.00005 -0.00020 1.93909 A4 1.91129 -0.00002 -0.00018 -0.00001 -0.00019 1.91110 A5 1.91022 0.00002 -0.00002 0.00005 0.00004 1.91026 A6 1.91111 0.00005 0.00053 -0.00015 0.00039 1.91150 A7 2.06066 0.00016 0.00095 -0.00034 0.00061 2.06127 A8 1.99209 0.00036 0.00067 0.00028 0.00095 1.99304 A9 2.20392 -0.00029 -0.00168 0.00032 -0.00137 2.20255 A10 2.08713 -0.00007 0.00102 -0.00061 0.00041 2.08755 A11 2.08807 0.00222 0.00307 0.00294 0.00601 2.09408 A12 2.10122 -0.00052 -0.00188 0.00037 -0.00150 2.09972 A13 2.09384 -0.00169 -0.00117 -0.00333 -0.00450 2.08934 A14 2.11437 -0.00188 -0.00427 -0.00255 -0.00682 2.10754 A15 2.05444 0.00078 0.00958 -0.00396 0.00564 2.06008 A16 2.11428 0.00110 -0.00541 0.00656 0.00116 2.11544 A17 2.07567 -0.00035 0.00053 0.00072 0.00124 2.07691 A18 2.09935 -0.00114 0.00378 -0.00835 -0.00455 2.09480 A19 2.10798 0.00150 -0.00446 0.00770 0.00325 2.11123 A20 2.10269 0.00180 0.00327 0.00131 0.00458 2.10726 A21 2.08731 -0.00052 0.00394 -0.00321 0.00074 2.08805 A22 2.09290 -0.00128 -0.00711 0.00193 -0.00517 2.08773 A23 2.09840 -0.00172 -0.00362 -0.00187 -0.00548 2.09292 A24 2.10172 0.00060 0.00170 0.00028 0.00199 2.10371 A25 2.08305 0.00112 0.00188 0.00160 0.00349 2.08654 A26 1.76386 0.03939 0.06931 0.04610 0.11345 1.87731 A27 2.05685 -0.02109 -0.07511 -0.04362 -0.11791 1.93894 A28 1.65506 0.01536 0.12516 0.06447 0.18833 1.84339 A29 2.14007 -0.02738 -0.10701 -0.04505 -0.15184 1.98822 A30 1.62076 0.02165 0.14759 0.05295 0.19817 1.81893 A31 2.12174 -0.00892 -0.10352 -0.03290 -0.13549 1.98625 A32 1.93678 0.00852 0.02014 0.01455 0.03464 1.97142 A33 1.98486 -0.01106 -0.03113 -0.03581 -0.06684 1.91801 A34 1.90375 0.00408 0.01336 0.01484 0.02819 1.93194 A35 1.87794 0.00268 -0.00185 0.01403 0.01245 1.89039 A36 1.90546 -0.00610 0.00213 -0.00867 -0.00691 1.89856 A37 1.85203 0.00146 -0.00383 0.00071 -0.00301 1.84902 A38 2.10515 0.00507 0.00609 0.01105 0.01683 2.12198 A39 2.05639 -0.00233 -0.00524 -0.00242 -0.00797 2.04841 A40 2.11934 -0.00262 0.00039 -0.00663 -0.00655 2.11279 A41 1.92499 0.00007 -0.00105 0.00084 -0.00020 1.92479 A42 1.94012 0.00066 -0.00271 0.00367 0.00096 1.94108 A43 1.89886 -0.00031 0.00396 -0.00304 0.00091 1.89978 A44 1.92586 -0.00037 -0.00046 -0.00114 -0.00159 1.92428 A45 1.90664 0.00004 0.00028 -0.00012 0.00016 1.90681 A46 1.86600 -0.00010 0.00012 -0.00033 -0.00022 1.86578 A47 2.14331 -0.04055 -0.09296 -0.11753 -0.21049 1.93281 A48 1.87933 -0.00007 0.00194 -0.00193 0.00001 1.87934 D1 -3.13383 0.00001 -0.00039 0.00013 -0.00027 -3.13410 D2 -1.05783 -0.00001 -0.00074 0.00021 -0.00053 -1.05836 D3 1.07444 0.00000 -0.00020 0.00001 -0.00019 1.07425 D4 3.11681 -0.00005 -0.00050 -0.00054 -0.00103 3.11578 D5 -0.01536 0.00003 -0.00076 0.00043 -0.00034 -0.01570 D6 -3.13501 0.00006 -0.00209 0.00181 -0.00027 -3.13528 D7 -0.00424 -0.00002 0.00183 -0.00092 0.00091 -0.00333 D8 -0.00215 -0.00001 -0.00186 0.00092 -0.00092 -0.00307 D9 3.12863 -0.00009 0.00206 -0.00182 0.00025 3.12888 D10 3.13973 0.00001 -0.00263 0.00159 -0.00103 3.13870 D11 0.00321 -0.00004 0.00129 -0.00102 0.00027 0.00348 D12 0.00802 0.00010 -0.00291 0.00261 -0.00030 0.00772 D13 -3.12850 0.00004 0.00102 -0.00001 0.00099 -3.12750 D14 -0.00583 -0.00034 0.00384 -0.00664 -0.00280 -0.00864 D15 3.12119 -0.00031 -0.00196 -0.00277 -0.00471 3.11647 D16 -3.13665 -0.00027 -0.00005 -0.00394 -0.00399 -3.14064 D17 -0.00963 -0.00024 -0.00586 -0.00007 -0.00590 -0.01553 D18 -0.01380 0.00003 -0.00187 0.00132 -0.00055 -0.01435 D19 3.11694 -0.00002 0.00206 -0.00138 0.00068 3.11762 D20 0.00781 0.00058 -0.00103 0.00868 0.00764 0.01545 D21 -3.11296 0.00032 0.00533 0.00502 0.01029 -3.10268 D22 -3.11871 0.00056 0.00476 0.00477 0.00958 -3.10913 D23 0.04370 0.00029 0.01112 0.00111 0.01222 0.05592 D24 -0.00185 -0.00050 -0.00381 -0.00507 -0.00888 -0.01073 D25 3.11406 -0.00019 0.00267 -0.00355 -0.00090 3.11316 D26 3.11882 -0.00026 -0.01005 -0.00158 -0.01165 3.10717 D27 -0.04846 0.00004 -0.00356 -0.00006 -0.00367 -0.05213 D28 1.22191 0.01625 0.13184 0.04867 0.18168 1.40358 D29 -2.68025 -0.00171 -0.00607 -0.00657 -0.01247 -2.69272 D30 -0.41652 -0.01287 -0.09024 -0.02305 -0.11462 -0.53114 D31 -1.89848 0.01600 0.13822 0.04502 0.18441 -1.71407 D32 0.48255 -0.00196 0.00031 -0.01021 -0.00974 0.47281 D33 2.74628 -0.01312 -0.08386 -0.02669 -0.11189 2.63438 D34 -0.00604 0.00016 0.00579 -0.00051 0.00526 -0.00077 D35 3.13054 0.00021 0.00190 0.00208 0.00398 3.13451 D36 -3.12187 -0.00016 -0.00080 -0.00195 -0.00280 -3.12467 D37 0.01471 -0.00011 -0.00469 0.00063 -0.00409 0.01062 D38 -3.03675 -0.01259 -0.06195 -0.05171 -0.11401 3.13243 D39 -0.91664 -0.01065 -0.07219 -0.04819 -0.12100 -1.03765 D40 1.14657 -0.01298 -0.08752 -0.05964 -0.14789 0.99869 D41 0.91386 0.00051 0.05783 0.00309 0.06146 0.97532 D42 3.03396 0.00245 0.04759 0.00661 0.05446 3.08842 D43 -1.18600 0.00012 0.03226 -0.00485 0.02758 -1.15842 D44 -1.37016 0.01017 0.14241 0.02797 0.17083 -1.19933 D45 0.74994 0.01211 0.13216 0.03149 0.16383 0.91377 D46 2.81316 0.00978 0.11683 0.02004 0.13695 2.95011 D47 3.02986 -0.00456 0.05522 0.00814 0.06203 3.09189 D48 -1.04436 0.00400 -0.00602 -0.01910 -0.02360 -1.06795 D49 1.00756 0.00057 0.02328 -0.01655 0.00655 1.01410 D50 0.14377 -0.00399 0.04994 -0.02235 0.02792 0.17170 D51 -2.92582 -0.00571 0.01356 -0.05316 -0.03964 -2.96546 D52 -2.03789 0.00247 0.07736 0.00341 0.08088 -1.95701 D53 1.17570 0.00075 0.04097 -0.02740 0.01333 1.18902 D54 2.24262 0.00245 0.08175 -0.00043 0.08141 2.32404 D55 -0.82697 0.00073 0.04536 -0.03124 0.01386 -0.81312 D56 -2.99719 0.00105 0.02008 0.01596 0.03586 -2.96133 D57 -0.85524 0.00107 0.01693 0.01762 0.03436 -0.82089 D58 1.19501 0.00114 0.01790 0.01749 0.03522 1.23023 D59 0.21701 -0.00102 -0.01663 -0.01589 -0.03234 0.18467 D60 2.35896 -0.00099 -0.01979 -0.01423 -0.03384 2.32512 D61 -1.87397 -0.00092 -0.01881 -0.01436 -0.03298 -1.90695 Item Value Threshold Converged? Maximum Force 0.040549 0.000450 NO RMS Force 0.007474 0.000300 NO Maximum Displacement 0.454547 0.001800 NO RMS Displacement 0.157255 0.001200 NO Predicted change in Energy=-2.233668D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.045466 0.013065 0.027220 2 8 0 -0.011505 -0.055426 1.445835 3 6 0 1.214901 -0.024659 2.066524 4 6 0 1.151336 -0.064085 3.468866 5 6 0 2.315457 -0.031435 4.214599 6 6 0 3.561979 0.030285 3.589571 7 6 0 3.618160 0.077401 2.202481 8 6 0 2.448052 0.050608 1.438943 9 1 0 2.513871 0.094897 0.360051 10 1 0 4.577425 0.152089 1.708231 11 6 0 4.847180 0.014108 4.433207 12 6 0 5.140862 -1.483430 4.823232 13 6 0 6.401509 -1.642556 5.654266 14 8 0 6.987821 -0.680293 6.113207 15 6 0 6.907724 -3.048187 5.886998 16 1 0 7.697705 -3.045610 6.636143 17 1 0 6.097530 -3.714659 6.193775 18 1 0 7.304204 -3.441569 4.945849 19 1 0 4.300547 -1.891533 5.392025 20 1 0 5.228542 -2.107751 3.925482 21 8 0 5.861903 0.618713 3.783204 22 1 0 6.648674 0.644950 4.331230 23 1 0 4.579190 0.499094 5.395663 24 1 0 2.228635 -0.039447 5.296292 25 8 0 -0.056006 -0.123260 4.102026 26 1 0 -0.744626 -0.116172 3.422684 27 1 0 -1.096624 -0.017991 -0.251436 28 1 0 0.400234 0.944836 -0.332640 29 1 0 0.475382 -0.838117 -0.420716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.420674 0.000000 3 C 2.397647 1.374872 0.000000 4 C 3.644615 2.333437 1.404335 0.000000 5 C 4.807296 3.616820 2.413607 1.382882 0.000000 6 C 5.069942 4.168062 2.798476 2.415507 1.395810 7 C 4.261227 3.710070 2.409264 2.776503 2.399479 8 C 2.865660 2.461851 1.385707 2.411476 2.780033 9 H 2.582186 2.753007 2.147945 3.398015 3.861719 10 H 4.921001 4.601108 3.386175 3.858063 3.381133 11 C 6.584126 5.704037 4.335451 3.820383 2.541551 12 C 7.220750 6.323993 5.014042 4.445803 3.234445 13 C 8.715975 7.833047 6.510790 5.901853 4.622139 14 O 9.326689 8.435957 7.080402 6.437143 5.084949 15 C 9.594537 8.749645 7.493062 6.920133 5.743399 16 H 10.629678 9.762807 8.487302 7.859776 6.627044 17 H 9.468830 8.558810 7.381759 6.724334 5.638027 18 H 9.494475 8.788381 7.552839 7.172632 6.086980 19 H 7.162155 6.126786 4.905649 4.117723 2.964267 20 H 6.892712 6.149698 4.889203 4.583523 3.588975 21 O 7.026467 6.357253 4.995552 4.770163 3.631263 22 H 7.983439 7.292051 5.924791 5.609556 4.387238 23 H 7.102384 6.081374 4.761924 3.972392 2.607845 24 H 5.739112 4.454716 3.385155 2.121477 1.085201 25 O 4.077100 2.657430 2.401707 1.364577 2.375909 26 H 3.469108 2.109287 2.384805 1.897240 3.162028 27 H 1.087909 2.014848 3.273550 4.346964 5.620316 28 H 1.093775 2.081592 2.712856 4.004187 5.029768 29 H 1.093819 2.081749 2.719369 4.023045 5.052006 6 7 8 9 10 6 C 0.000000 7 C 1.389027 0.000000 8 C 2.422075 1.397448 0.000000 9 H 3.395955 2.148094 1.081805 0.000000 10 H 2.141356 1.081689 2.148731 2.465586 0.000000 11 C 1.537441 2.547672 3.837025 4.694833 2.741769 12 C 2.511199 3.409274 4.588890 5.414072 3.563090 13 C 3.888996 4.756060 6.022091 6.794202 4.703108 14 O 4.313937 5.217518 6.556864 7.329117 5.089861 15 C 5.094033 5.845186 7.019715 7.728653 5.756228 16 H 5.987233 6.786253 8.009763 8.724921 6.651747 17 H 5.218765 6.037998 7.078443 7.835028 6.114129 18 H 5.281808 5.787584 6.933678 7.515545 5.552645 19 H 2.736368 3.809927 4.778129 5.697270 4.221776 20 H 2.731569 3.215113 4.309584 4.993335 3.232187 21 O 2.381887 2.797514 4.180033 4.816812 2.484579 22 H 3.233505 3.746692 5.134568 5.759289 3.378329 23 H 2.125198 3.361222 4.516472 5.457683 3.703724 24 H 2.166925 3.393538 3.864634 4.946300 4.292747 25 O 3.657322 4.141018 3.659584 4.544694 5.222524 26 H 4.312325 4.534343 3.762478 4.476838 5.597816 27 H 6.038067 5.316013 3.927698 3.663651 6.005336 28 H 5.120231 4.187401 2.851615 2.381109 4.716198 29 H 5.134551 4.194805 2.852997 2.373931 4.726487 11 12 13 14 15 11 C 0.000000 12 C 1.575116 0.000000 13 C 2.579043 1.518279 0.000000 14 O 2.808369 2.391720 1.216692 0.000000 15 C 3.966990 2.588796 1.512024 2.380023 0.000000 16 H 4.726552 3.502070 2.147735 2.524306 1.088711 17 H 4.308908 2.787829 2.162657 3.163303 1.093029 18 H 4.271004 2.920512 2.133813 3.014543 1.094398 19 H 2.202183 1.093711 2.131854 3.034575 2.894861 20 H 2.214839 1.097005 2.140316 3.149420 2.748021 21 O 1.348225 2.453683 2.984189 2.895517 4.354979 22 H 1.911476 2.654348 2.654090 2.246493 4.015816 23 H 1.110564 2.138587 2.823896 2.776207 4.271614 24 H 2.757637 3.284805 4.484528 4.871128 5.594223 25 O 4.916277 5.420114 6.813018 7.346471 7.761113 26 H 5.683874 6.202410 7.640488 8.206575 8.557337 27 H 7.568072 8.173493 9.681866 10.310459 10.532429 28 H 6.584441 7.413031 8.863009 9.358754 9.847617 29 H 6.587828 7.048555 8.524759 9.226534 9.276136 16 17 18 19 20 16 H 0.000000 17 H 1.789937 0.000000 18 H 1.780090 1.757259 0.000000 19 H 3.797420 2.682488 3.409345 0.000000 20 H 3.784709 2.912464 2.669941 1.748907 0.000000 21 O 4.993665 4.964321 4.462943 3.365631 2.802676 22 H 4.475859 4.772737 4.184149 3.615623 3.123903 23 H 4.881480 4.549512 4.812157 2.406814 3.062472 24 H 6.383020 5.411194 6.120347 2.780685 3.893129 25 O 8.664982 7.425603 8.117629 4.875494 5.647639 26 H 9.496361 8.212378 8.840925 5.699472 6.316481 27 H 11.573480 10.342241 10.454977 8.030459 7.862663 28 H 10.850837 9.836878 9.734874 7.485267 7.124777 29 H 10.336064 9.145192 9.067016 7.037723 6.564598 21 22 23 24 25 21 O 0.000000 22 H 0.959182 0.000000 23 H 2.063900 2.331749 0.000000 24 H 3.990394 4.575641 2.413506 0.000000 25 O 5.972756 6.752437 4.852408 2.579317 0.000000 26 H 6.657045 7.487699 5.710885 3.515191 0.967343 27 H 8.068755 9.023855 8.023214 6.468005 4.477343 28 H 6.846630 7.802859 7.104633 5.999727 4.584239 29 H 6.986409 7.930322 7.242903 6.032905 4.609620 26 27 28 29 26 H 0.000000 27 H 3.692249 0.000000 28 H 4.066805 1.781633 0.000000 29 H 4.096505 1.781142 1.786708 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 -4.774175 -0.930789 0.790963 2 8 0 -3.983228 0.169064 0.363131 3 6 0 -2.649129 -0.050764 0.113873 4 6 0 -1.953069 1.083265 -0.335166 5 6 0 -0.604714 0.994977 -0.629289 6 6 0 0.081869 -0.210551 -0.475690 7 6 0 -0.613762 -1.330774 -0.039121 8 6 0 -1.977628 -1.254572 0.255707 9 1 0 -2.501956 -2.140548 0.588014 10 1 0 -0.097813 -2.276491 0.058175 11 6 0 1.591599 -0.277424 -0.758476 12 6 0 2.338014 0.284473 0.509643 13 6 0 3.849264 0.262292 0.365409 14 8 0 4.384190 0.013792 -0.698754 15 6 0 4.669757 0.556213 1.600973 16 1 0 5.717047 0.690276 1.335449 17 1 0 4.295599 1.440567 2.123117 18 1 0 4.578226 -0.285314 2.294632 19 1 0 2.025973 1.315532 0.698720 20 1 0 2.060448 -0.283535 1.406161 21 8 0 1.965619 -1.525676 -1.104434 22 1 0 2.899326 -1.552408 -1.322394 23 1 0 1.782222 0.482080 -1.545983 24 1 0 -0.103464 1.884675 -0.996504 25 8 0 -2.603520 2.272260 -0.494138 26 1 0 -3.532193 2.132348 -0.262312 27 1 0 -5.782895 -0.544678 0.921148 28 1 0 -4.781728 -1.725918 0.039926 29 1 0 -4.411441 -1.330191 1.742457 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4438773 0.2488325 0.2352363 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 976.5944161426 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= 1.52D-06 NBF= 489 NBsUse= 488 1.00D-06 EigRej= 8.95D-07 NBFU= 488 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/262018/Gau-993564.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.996843 0.079367 0.001222 0.001582 Ang= 9.11 deg. B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.995397 -0.095652 -0.004976 -0.003153 Ang= -11.00 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) = -728.711107048 A.U. after 12 cycles NFock= 12 Conv=0.89D-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 0.000012869 0.000022146 -0.000213997 2 8 0.000356253 -0.000025429 0.000365985 3 6 -0.000579282 0.000030084 0.000497728 4 6 -0.000456755 -0.000175473 -0.000520471 5 6 0.000494079 -0.000031702 0.001617148 6 6 0.009259374 0.003104662 -0.000502723 7 6 0.000049442 -0.000118544 -0.000365074 8 6 0.000613922 0.000109209 0.000227112 9 1 0.000130985 -0.000005550 0.000131644 10 1 0.000102421 0.000041465 0.000029720 11 6 -0.049278219 -0.032781135 0.030486882 12 6 0.006751429 0.009228671 -0.006165285 13 6 -0.000607774 0.000751138 0.002890319 14 8 0.000352666 -0.000362398 -0.002347726 15 6 -0.000826885 -0.000273739 -0.000205613 16 1 -0.000114008 0.000258596 -0.000170507 17 1 -0.000014899 0.000123157 -0.000096648 18 1 0.000181744 -0.000309178 -0.000015419 19 1 -0.000594398 0.000109625 0.000531086 20 1 -0.000245197 0.001079807 0.000034089 21 8 0.025586543 0.018052548 -0.027011104 22 1 0.002757191 -0.001282281 0.007182225 23 1 0.006263131 0.002556699 -0.005969466 24 1 0.000046584 -0.000102342 -0.000354287 25 8 -0.000006395 -0.000001042 -0.000191393 26 1 -0.000210934 0.000009603 0.000077014 27 1 0.000023272 0.000005775 0.000019002 28 1 -0.000021787 -0.000010055 0.000023647 29 1 -0.000025374 -0.000004318 0.000016114 ------------------------------------------------------------------- Cartesian Forces: Max 0.049278219 RMS 0.008691587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038412803 RMS 0.003774995 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 4 DE= -2.53D-02 DEPred=-2.23D-02 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 3.67D-01 DXNew= 4.2426D-01 1.1013D+00 Trust test= 1.13D+00 RLast= 3.67D-01 DXMaxT set to 4.24D-01 ITU= 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00250 0.00523 0.00575 0.00598 0.00620 Eigenvalues --- 0.01416 0.01540 0.02041 0.02111 0.02140 Eigenvalues --- 0.02167 0.02173 0.02180 0.02187 0.02211 Eigenvalues --- 0.02228 0.02238 0.03940 0.05247 0.05492 Eigenvalues --- 0.05666 0.07147 0.07211 0.07496 0.08845 Eigenvalues --- 0.09469 0.10105 0.10649 0.13003 0.15986 Eigenvalues --- 0.15997 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16256 Eigenvalues --- 0.17323 0.21867 0.22333 0.22820 0.23482 Eigenvalues --- 0.24612 0.24970 0.24998 0.24999 0.25000 Eigenvalues --- 0.25006 0.25046 0.28660 0.30571 0.31115 Eigenvalues --- 0.31247 0.33797 0.34001 0.34256 0.34300 Eigenvalues --- 0.34374 0.34385 0.34471 0.35001 0.35066 Eigenvalues --- 0.35486 0.35750 0.35822 0.42195 0.42330 Eigenvalues --- 0.42702 0.45744 0.46793 0.47341 0.48062 Eigenvalues --- 0.50288 0.52135 0.52220 0.53927 0.71325 Eigenvalues --- 0.97194 RFO step: Lambda=-7.36199382D-03 EMin= 2.49635115D-03 Quartic linear search produced a step of 0.25162. Iteration 1 RMS(Cart)= 0.11724723 RMS(Int)= 0.01255666 Iteration 2 RMS(Cart)= 0.01966187 RMS(Int)= 0.00029513 Iteration 3 RMS(Cart)= 0.00038960 RMS(Int)= 0.00017160 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00017159 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68468 0.00016 -0.00000 0.00044 0.00044 2.68512 R2 2.05585 -0.00003 0.00002 -0.00010 -0.00008 2.05577 R3 2.06694 -0.00002 0.00001 -0.00009 -0.00008 2.06686 R4 2.06702 -0.00002 -0.00000 -0.00005 -0.00006 2.06696 R5 2.59813 -0.00040 0.00033 -0.00102 -0.00069 2.59744 R6 2.65381 -0.00034 0.00020 -0.00100 -0.00080 2.65301 R7 2.61861 0.00063 -0.00045 0.00174 0.00129 2.61989 R8 2.61327 0.00047 -0.00040 0.00134 0.00094 2.61421 R9 2.57868 0.00014 0.00002 0.00039 0.00041 2.57908 R10 2.63770 0.00031 -0.00094 0.00111 0.00017 2.63787 R11 2.05073 -0.00036 0.00094 -0.00128 -0.00034 2.05040 R12 2.62488 -0.00036 0.00008 -0.00107 -0.00099 2.62389 R13 2.90534 -0.00862 0.00120 -0.03258 -0.03138 2.87396 R14 2.64079 -0.00057 0.00037 -0.00163 -0.00125 2.63954 R15 2.04410 0.00008 -0.00068 0.00027 -0.00041 2.04368 R16 2.04431 -0.00012 0.00014 -0.00044 -0.00030 2.04401 R17 2.97654 -0.01054 0.00362 -0.04360 -0.03998 2.93656 R18 2.54778 0.03841 0.05547 0.01528 0.07074 2.61852 R19 2.09866 -0.00557 -0.00271 -0.01857 -0.02128 2.07738 R20 2.86913 -0.00084 0.00212 -0.00400 -0.00188 2.86725 R21 2.06681 0.00069 -0.00248 0.00307 0.00059 2.06740 R22 2.07304 -0.00066 0.00091 -0.00255 -0.00164 2.07140 R23 2.29922 -0.00100 -0.00040 -0.00103 -0.00143 2.29778 R24 2.85731 -0.00015 0.00047 -0.00066 -0.00019 2.85712 R25 2.05737 -0.00020 0.00005 -0.00068 -0.00063 2.05673 R26 2.06553 -0.00009 0.00014 -0.00036 -0.00022 2.06531 R27 2.06811 0.00019 -0.00003 0.00068 0.00064 2.06876 R28 1.81259 0.00633 -0.00910 0.01685 0.00775 1.82034 R29 1.82801 0.00010 0.00001 0.00021 0.00022 1.82824 A1 1.85198 -0.00002 0.00006 -0.00018 -0.00011 1.85186 A2 1.93891 -0.00001 0.00002 -0.00008 -0.00006 1.93885 A3 1.93909 -0.00000 0.00002 -0.00000 0.00002 1.93911 A4 1.91110 0.00000 0.00004 -0.00001 0.00003 1.91113 A5 1.91026 0.00000 0.00002 0.00000 0.00002 1.91028 A6 1.91150 0.00003 -0.00015 0.00026 0.00010 1.91160 A7 2.06127 0.00004 -0.00029 0.00018 -0.00010 2.06117 A8 1.99304 -0.00019 -0.00007 -0.00097 -0.00104 1.99200 A9 2.20255 -0.00007 0.00044 -0.00037 0.00008 2.20263 A10 2.08755 0.00026 -0.00037 0.00133 0.00096 2.08851 A11 2.09408 -0.00031 0.00009 -0.00142 -0.00135 2.09273 A12 2.09972 0.00008 0.00050 0.00025 0.00074 2.10046 A13 2.08934 0.00023 -0.00059 0.00113 0.00053 2.08988 A14 2.10754 -0.00040 0.00027 -0.00173 -0.00148 2.10606 A15 2.06008 0.00021 -0.00303 0.00066 -0.00239 2.05769 A16 2.11544 0.00018 0.00280 0.00119 0.00398 2.11942 A17 2.07691 0.00076 0.00007 0.00371 0.00376 2.08068 A18 2.09480 -0.00119 -0.00290 -0.00545 -0.00836 2.08644 A19 2.11123 0.00043 0.00289 0.00183 0.00471 2.11594 A20 2.10726 -0.00050 -0.00037 -0.00299 -0.00337 2.10389 A21 2.08805 0.00017 -0.00164 0.00063 -0.00102 2.08703 A22 2.08773 0.00032 0.00200 0.00228 0.00428 2.09201 A23 2.09292 0.00019 0.00030 0.00103 0.00132 2.09424 A24 2.10371 0.00005 -0.00029 0.00055 0.00025 2.10396 A25 2.08654 -0.00023 0.00000 -0.00156 -0.00156 2.08498 A26 1.87731 0.00590 -0.00363 0.03235 0.02814 1.90546 A27 1.93894 -0.00179 0.00520 -0.01094 -0.00555 1.93339 A28 1.84339 0.00083 -0.01072 0.02477 0.01303 1.85642 A29 1.98822 -0.00503 0.01147 -0.03253 -0.02102 1.96721 A30 1.81893 0.00283 -0.01866 0.03052 0.01089 1.82982 A31 1.98625 -0.00172 0.01397 -0.03513 -0.02081 1.96544 A32 1.97142 0.00078 -0.00064 0.00304 0.00240 1.97382 A33 1.91801 -0.00110 -0.00237 -0.01112 -0.01349 1.90453 A34 1.93194 -0.00015 0.00089 -0.00116 -0.00028 1.93166 A35 1.89039 0.00018 0.00399 0.00311 0.00710 1.89749 A36 1.89856 -0.00012 -0.00273 0.00190 -0.00083 1.89773 A37 1.84902 0.00040 0.00102 0.00451 0.00552 1.85454 A38 2.12198 -0.00008 0.00141 -0.00093 0.00006 2.12204 A39 2.04841 -0.00100 0.00043 -0.00467 -0.00466 2.04375 A40 2.11279 0.00108 -0.00183 0.00539 0.00314 2.11593 A41 1.92479 -0.00043 0.00044 -0.00337 -0.00293 1.92185 A42 1.94108 -0.00015 0.00150 -0.00080 0.00070 1.94178 A43 1.89978 0.00054 -0.00161 0.00388 0.00227 1.90205 A44 1.92428 0.00023 -0.00019 0.00152 0.00133 1.92561 A45 1.90681 -0.00007 -0.00009 -0.00089 -0.00098 1.90583 A46 1.86578 -0.00010 -0.00011 -0.00019 -0.00030 1.86548 A47 1.93281 -0.00815 -0.00981 -0.05802 -0.06783 1.86499 A48 1.87934 0.00037 -0.00090 0.00261 0.00171 1.88105 D1 -3.13410 0.00001 0.00011 0.00099 0.00110 -3.13300 D2 -1.05836 -0.00001 0.00021 0.00083 0.00103 -1.05732 D3 1.07425 0.00002 0.00005 0.00109 0.00114 1.07539 D4 3.11578 0.00001 -0.00003 0.00013 0.00010 3.11588 D5 -0.01570 -0.00002 0.00027 0.00007 0.00034 -0.01536 D6 -3.13528 0.00003 0.00090 0.00364 0.00454 -3.13073 D7 -0.00333 0.00000 -0.00062 -0.00169 -0.00231 -0.00564 D8 -0.00307 0.00005 0.00063 0.00368 0.00431 0.00124 D9 3.12888 0.00002 -0.00089 -0.00165 -0.00254 3.12633 D10 3.13870 0.00003 0.00096 0.00354 0.00451 -3.13998 D11 0.00348 -0.00000 -0.00053 -0.00137 -0.00190 0.00158 D12 0.00772 0.00001 0.00127 0.00349 0.00477 0.01249 D13 -3.12750 -0.00003 -0.00022 -0.00142 -0.00164 -3.12914 D14 -0.00864 -0.00004 -0.00249 -0.00837 -0.01084 -0.01948 D15 3.11647 0.00002 -0.00028 0.00012 -0.00017 3.11630 D16 -3.14064 -0.00001 -0.00098 -0.00306 -0.00403 3.13851 D17 -0.01553 0.00005 0.00123 0.00542 0.00664 -0.00889 D18 -0.01435 0.00000 0.00073 0.00188 0.00261 -0.01174 D19 3.11762 -0.00003 -0.00079 -0.00345 -0.00424 3.11338 D20 0.01545 -0.00002 0.00240 0.00581 0.00822 0.02367 D21 -3.10268 0.00004 0.00011 0.00178 0.00193 -3.10075 D22 -3.10913 -0.00008 0.00020 -0.00294 -0.00278 -3.11191 D23 0.05592 -0.00003 -0.00209 -0.00698 -0.00906 0.04686 D24 -0.01073 0.00007 -0.00046 0.00145 0.00097 -0.00976 D25 3.11316 0.00001 -0.00147 -0.00384 -0.00531 3.10785 D26 3.10717 -0.00000 0.00173 0.00542 0.00718 3.11435 D27 -0.05213 -0.00007 0.00073 0.00014 0.00091 -0.05122 D28 1.40358 0.00299 -0.01550 0.00528 -0.01002 1.39356 D29 -2.69272 -0.00042 -0.00032 -0.02037 -0.02065 -2.71337 D30 -0.53114 -0.00305 0.01306 -0.05381 -0.04102 -0.57216 D31 -1.71407 0.00304 -0.01777 0.00114 -0.01642 -1.73049 D32 0.47281 -0.00036 -0.00259 -0.02451 -0.02705 0.44576 D33 2.63438 -0.00300 0.01078 -0.05795 -0.04741 2.58697 D34 -0.00077 -0.00007 -0.00136 -0.00609 -0.00744 -0.00822 D35 3.13451 -0.00004 0.00012 -0.00122 -0.00110 3.13342 D36 -3.12467 -0.00001 -0.00033 -0.00079 -0.00110 -3.12576 D37 0.01062 0.00002 0.00115 0.00408 0.00525 0.01587 D38 3.13243 -0.00216 0.00008 -0.13830 -0.13853 2.99390 D39 -1.03765 -0.00218 0.00307 -0.14018 -0.13743 -1.17508 D40 0.99869 -0.00245 0.00342 -0.14208 -0.13896 0.85972 D41 0.97532 -0.00085 -0.01138 -0.12632 -0.13776 0.83756 D42 3.08842 -0.00087 -0.00839 -0.12821 -0.13666 2.95177 D43 -1.15842 -0.00114 -0.00804 -0.13010 -0.13819 -1.29662 D44 -1.19933 0.00238 -0.02313 -0.08407 -0.10683 -1.30616 D45 0.91377 0.00236 -0.02014 -0.08596 -0.10573 0.80804 D46 2.95011 0.00209 -0.01978 -0.08785 -0.10726 2.84285 D47 3.09189 -0.00180 -0.01003 -0.01852 -0.02869 3.06321 D48 -1.06795 0.00094 -0.00314 -0.00798 -0.01125 -1.07921 D49 1.01410 -0.00040 -0.00916 -0.01852 -0.02741 0.98669 D50 0.17170 -0.00143 -0.01616 -0.21654 -0.23268 -0.06098 D51 -2.96546 -0.00087 -0.01627 -0.16334 -0.17964 3.13809 D52 -1.95701 -0.00068 -0.01556 -0.20662 -0.22215 -2.17916 D53 1.18902 -0.00012 -0.01567 -0.15342 -0.16912 1.01991 D54 2.32404 -0.00118 -0.01747 -0.21456 -0.23200 2.09204 D55 -0.81312 -0.00062 -0.01758 -0.16136 -0.17896 -0.99208 D56 -2.96133 -0.00024 -0.00030 -0.02354 -0.02387 -2.98520 D57 -0.82089 -0.00035 0.00079 -0.02451 -0.02374 -0.84463 D58 1.23023 -0.00022 0.00055 -0.02282 -0.02229 1.20793 D59 0.18467 0.00033 -0.00042 0.02938 0.02898 0.21366 D60 2.32512 0.00022 0.00067 0.02841 0.02911 2.35423 D61 -1.90695 0.00034 0.00043 0.03010 0.03055 -1.87640 Item Value Threshold Converged? Maximum Force 0.038413 0.000450 NO RMS Force 0.003775 0.000300 NO Maximum Displacement 0.836638 0.001800 NO RMS Displacement 0.126719 0.001200 NO Predicted change in Energy=-3.078574D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025381 0.056330 0.009416 2 8 0 -0.003340 -0.060081 1.425372 3 6 0 1.216406 -0.031230 2.058345 4 6 0 1.139339 -0.119724 3.457346 5 6 0 2.296279 -0.088775 4.215152 6 6 0 3.546689 0.006596 3.602028 7 6 0 3.617749 0.099081 2.218431 8 6 0 2.454463 0.085296 1.445396 9 1 0 2.529774 0.166039 0.369401 10 1 0 4.581496 0.204840 1.739279 11 6 0 4.804543 -0.015243 4.456585 12 6 0 5.134823 -1.484170 4.841233 13 6 0 6.482863 -1.632435 5.521636 14 8 0 7.228862 -0.683842 5.670478 15 6 0 6.893838 -3.026133 5.939516 16 1 0 7.793594 -2.983676 6.550415 17 1 0 6.090076 -3.530344 6.481916 18 1 0 7.095034 -3.621760 5.043301 19 1 0 4.358765 -1.861710 5.513604 20 1 0 5.114488 -2.130027 3.955808 21 8 0 5.852240 0.615759 3.805260 22 1 0 6.593579 0.632884 4.420106 23 1 0 4.542289 0.472347 5.406295 24 1 0 2.197461 -0.135307 5.294664 25 8 0 -0.073099 -0.216919 4.076383 26 1 0 -0.756552 -0.198289 3.391894 27 1 0 -1.073363 0.019401 -0.280114 28 1 0 0.409519 1.006286 -0.314155 29 1 0 0.512167 -0.771326 -0.462180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.420904 0.000000 3 C 2.397459 1.374506 0.000000 4 C 3.643595 2.331992 1.403913 0.000000 5 C 4.806181 3.615514 2.412727 1.383379 0.000000 6 C 5.066459 4.164730 2.795461 2.414999 1.395902 7 C 4.260747 3.710331 2.410198 2.779442 2.401763 8 C 2.865746 2.462179 1.386387 2.412369 2.779725 9 H 2.582720 2.753701 2.148577 3.398584 3.861250 10 H 4.923189 4.603198 3.388416 3.860769 3.382066 11 C 6.565866 5.683836 4.315847 3.800410 2.520930 12 C 7.235143 6.332207 5.020905 4.443056 3.224350 13 C 8.694466 7.830868 6.503370 5.924765 4.649438 14 O 9.231441 8.409205 7.044362 6.503727 5.177108 15 C 9.619940 8.760480 7.501078 6.908157 5.721805 16 H 10.637795 9.777814 8.494412 7.877081 6.637347 17 H 9.599807 8.645292 7.454156 6.729795 5.601384 18 H 9.464072 8.727077 7.507339 7.088710 6.016300 19 H 7.293538 6.243994 5.016363 4.198502 3.013822 20 H 6.839036 6.072886 4.816675 4.482364 3.489451 21 O 7.019104 6.356763 4.996125 4.782616 3.648183 22 H 7.974786 7.277909 5.910410 5.589459 4.362291 23 H 7.082583 6.065803 4.745930 3.965983 2.603506 24 H 5.736862 4.452033 3.383350 2.120283 1.085023 25 O 4.076415 2.656562 2.402036 1.364793 2.376895 26 H 3.469956 2.110365 2.387221 1.898647 3.163783 27 H 1.087869 2.014932 3.273225 4.345574 5.619040 28 H 1.093733 2.081717 2.712244 4.003093 5.027290 29 H 1.093789 2.081939 2.719695 4.022513 5.052362 6 7 8 9 10 6 C 0.000000 7 C 1.388504 0.000000 8 C 2.418721 1.396784 0.000000 9 H 3.392552 2.146412 1.081646 0.000000 10 H 2.140084 1.081471 2.150564 2.467312 0.000000 11 C 1.520836 2.535919 3.821026 4.681079 2.735313 12 C 2.506029 3.418667 4.602093 5.432011 3.575058 13 C 3.872007 4.702998 5.982837 6.738467 4.614867 14 O 4.279438 5.056652 6.421664 7.134783 4.822098 15 C 5.085735 5.860563 7.041744 7.762808 5.781704 16 H 5.972514 6.760707 7.999133 8.708240 6.605395 17 H 5.222309 6.120656 7.187285 7.981343 6.222541 18 H 5.275698 5.823750 6.944212 7.552110 5.645999 19 H 2.793593 3.905378 4.895663 5.824071 4.308801 20 H 2.673632 3.198066 4.276161 4.981463 3.263232 21 O 2.393314 2.788895 4.170760 4.800641 2.460066 22 H 3.216369 3.740038 5.126503 5.756792 3.379132 23 H 2.112705 3.340147 4.494168 5.432710 3.676969 24 H 2.169232 3.396375 3.864139 4.945650 4.294192 25 O 3.657572 4.144176 3.660873 4.545692 5.225436 26 H 4.313237 4.538717 3.765619 4.479747 5.602535 27 H 6.034573 5.315601 3.927758 3.664147 6.007476 28 H 5.116415 4.186855 2.850621 2.380913 4.718506 29 H 5.131400 4.193795 2.853973 2.375062 4.728505 11 12 13 14 15 11 C 0.000000 12 C 1.553958 0.000000 13 C 2.562500 1.517282 0.000000 14 O 2.792469 2.390224 1.215934 0.000000 15 C 3.953441 2.584185 1.511925 2.381376 0.000000 16 H 4.704269 3.498412 2.145287 2.526351 1.088375 17 H 4.255643 2.791268 2.162979 3.171410 1.092914 18 H 4.312488 2.907327 2.135643 3.007096 1.094739 19 H 2.173810 1.094023 2.136452 3.106355 2.822034 20 H 2.195257 1.096139 2.138192 3.082551 2.811439 21 O 1.385661 2.449006 2.897932 2.657647 4.347799 22 H 1.903168 2.605232 2.521368 1.923742 3.973307 23 H 1.099304 2.120931 2.865177 2.936705 4.248937 24 H 2.741108 3.263913 4.545062 5.075148 5.552357 25 O 4.896592 5.414182 6.860983 7.488510 7.739583 26 H 5.665055 6.201804 7.681257 8.318325 8.544913 27 H 7.548993 8.187215 9.668786 10.238703 10.556296 28 H 6.566561 7.423537 8.826371 9.229074 9.869914 29 H 6.571940 7.071300 8.496868 9.095666 9.316200 16 17 18 19 20 16 H 0.000000 17 H 1.790394 0.000000 18 H 1.779475 1.757246 0.000000 19 H 3.759233 2.592181 3.287267 0.000000 20 H 3.826005 3.048587 2.707485 1.752096 0.000000 21 O 4.925512 4.940772 4.586268 3.359578 2.847153 22 H 4.365520 4.673013 4.329184 3.523228 3.168116 23 H 4.880992 4.424267 4.838386 2.343719 3.033755 24 H 6.403657 5.299839 6.017039 2.774822 3.778954 25 O 8.698312 7.399330 7.994373 4.940887 5.530423 26 H 9.530983 8.217490 8.723228 5.782309 6.206345 27 H 11.588681 10.470941 10.407666 8.161726 7.800806 28 H 10.842818 9.951699 9.737416 7.601627 7.085603 29 H 10.348438 9.324469 9.042645 7.189941 6.522733 21 22 23 24 25 21 O 0.000000 22 H 0.963281 0.000000 23 H 2.073608 2.281694 0.000000 24 H 4.017442 4.547617 2.424856 0.000000 25 O 5.989700 6.729406 4.852377 2.578044 0.000000 26 H 6.671558 7.468098 5.708352 3.514355 0.967461 27 H 8.062873 9.013902 8.004746 6.465321 4.476097 28 H 6.837054 7.797131 7.077318 5.996567 4.583228 29 H 6.975058 7.924146 7.226867 6.032079 4.609604 26 27 28 29 26 H 0.000000 27 H 3.692073 0.000000 28 H 4.067619 1.781584 0.000000 29 H 4.097793 1.781096 1.786715 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 -4.754745 -0.953648 0.827217 2 8 0 -3.984221 0.144829 0.359660 3 6 0 -2.646577 -0.059010 0.117948 4 6 0 -1.972971 1.071288 -0.371599 5 6 0 -0.623849 0.995538 -0.668025 6 6 0 0.084564 -0.189775 -0.463751 7 6 0 -0.586909 -1.306555 0.015695 8 6 0 -1.952560 -1.244921 0.302409 9 1 0 -2.459771 -2.127596 0.667892 10 1 0 -0.050674 -2.236587 0.146356 11 6 0 1.578119 -0.229233 -0.747794 12 6 0 2.342117 0.402359 0.448945 13 6 0 3.846217 0.226761 0.354115 14 8 0 4.357553 -0.409278 -0.547266 15 6 0 4.679762 0.812237 1.471405 16 1 0 5.736441 0.763052 1.215334 17 1 0 4.388324 1.843809 1.684435 18 1 0 4.503861 0.236814 2.385955 19 1 0 2.115668 1.471720 0.494482 20 1 0 1.996921 -0.025072 1.397451 21 8 0 1.991869 -1.522489 -1.024118 22 1 0 2.923450 -1.472460 -1.264047 23 1 0 1.751998 0.458662 -1.587458 24 1 0 -0.141199 1.881630 -1.066980 25 8 0 -2.646306 2.240809 -0.575314 26 1 0 -3.572535 2.093596 -0.337809 27 1 0 -5.770671 -0.582166 0.942776 28 1 0 -4.746432 -1.775612 0.105721 29 1 0 -4.385562 -1.311012 1.792810 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4632861 0.2500783 0.2347475 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 978.6313639807 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= 1.55D-06 NBF= 489 NBsUse= 488 1.00D-06 EigRej= 9.40D-07 NBFU= 488 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262018/Gau-993564.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999399 0.034629 -0.000578 -0.001646 Ang= 3.97 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) = -728.713727522 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013986 0.000033226 -0.000132769 2 8 0.000179297 0.000022250 -0.000050392 3 6 -0.000328345 -0.000014010 0.000371195 4 6 -0.000274432 0.000675306 -0.000253114 5 6 -0.001131229 -0.001220396 0.000113695 6 6 0.003838065 0.002881015 -0.000229615 7 6 -0.000274373 0.000169825 -0.000280988 8 6 0.000248201 -0.000577219 -0.000034519 9 1 -0.000017765 0.000104800 0.000004882 10 1 0.000011109 -0.000033616 0.000028329 11 6 -0.020765167 -0.015335537 0.010041592 12 6 0.003226361 0.005265861 -0.001044249 13 6 0.000233045 -0.002717808 -0.004423932 14 8 0.002499657 -0.001349833 0.006310872 15 6 -0.000774428 0.000440631 0.001346442 16 1 0.000174541 -0.000123238 -0.000048135 17 1 0.000278748 0.000225984 0.000021774 18 1 0.000048828 0.000321837 -0.000016049 19 1 -0.000301602 -0.001686526 -0.000386606 20 1 0.001222249 -0.000226239 0.000249054 21 8 0.003032593 0.010232674 -0.013007440 22 1 0.004599475 -0.002594704 0.002315275 23 1 0.003885550 0.005501193 -0.000622168 24 1 0.000368263 0.000138540 -0.000235781 25 8 0.000000275 -0.000135798 -0.000129073 26 1 0.000060575 0.000012811 0.000036310 27 1 -0.000002820 0.000004079 0.000008860 28 1 -0.000018495 -0.000009494 0.000019635 29 1 -0.000004188 -0.000005611 0.000026915 ------------------------------------------------------------------- Cartesian Forces: Max 0.020765167 RMS 0.003833645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014274608 RMS 0.002266533 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.62D-03 DEPred=-3.08D-03 R= 8.51D-01 TightC=F SS= 1.41D+00 RLast= 6.52D-01 DXNew= 7.1352D-01 1.9573D+00 Trust test= 8.51D-01 RLast= 6.52D-01 DXMaxT set to 7.14D-01 ITU= 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00305 0.00487 0.00596 0.00620 0.00986 Eigenvalues --- 0.01416 0.01542 0.02041 0.02111 0.02140 Eigenvalues --- 0.02168 0.02173 0.02179 0.02188 0.02211 Eigenvalues --- 0.02228 0.02238 0.03942 0.05281 0.05543 Eigenvalues --- 0.05760 0.07092 0.07162 0.07487 0.08732 Eigenvalues --- 0.09536 0.10105 0.10650 0.13024 0.13242 Eigenvalues --- 0.15990 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16011 Eigenvalues --- 0.17819 0.20179 0.22411 0.23186 0.23534 Eigenvalues --- 0.24610 0.24750 0.24997 0.24998 0.25000 Eigenvalues --- 0.25003 0.25446 0.29636 0.30165 0.31243 Eigenvalues --- 0.32108 0.33982 0.34028 0.34266 0.34308 Eigenvalues --- 0.34374 0.34385 0.34480 0.35004 0.35066 Eigenvalues --- 0.35487 0.35749 0.35822 0.42203 0.42329 Eigenvalues --- 0.42700 0.45747 0.46792 0.47339 0.48057 Eigenvalues --- 0.50285 0.51520 0.52221 0.53926 0.56219 Eigenvalues --- 0.97236 RFO step: Lambda=-5.98851090D-03 EMin= 3.05045611D-03 Quartic linear search produced a step of -0.19843. Iteration 1 RMS(Cart)= 0.10180435 RMS(Int)= 0.00502523 Iteration 2 RMS(Cart)= 0.01041097 RMS(Int)= 0.00033234 Iteration 3 RMS(Cart)= 0.00005051 RMS(Int)= 0.00033146 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00033146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68512 0.00008 -0.00009 0.00061 0.00052 2.68564 R2 2.05577 0.00000 0.00001 -0.00007 -0.00006 2.05572 R3 2.06686 -0.00002 0.00002 -0.00014 -0.00012 2.06674 R4 2.06696 -0.00001 0.00001 -0.00009 -0.00007 2.06689 R5 2.59744 -0.00007 0.00014 -0.00080 -0.00066 2.59678 R6 2.65301 -0.00020 0.00016 -0.00138 -0.00123 2.65179 R7 2.61989 0.00011 -0.00025 0.00165 0.00140 2.62129 R8 2.61421 0.00032 -0.00019 0.00157 0.00138 2.61559 R9 2.57908 -0.00009 -0.00008 0.00041 0.00033 2.57942 R10 2.63787 0.00086 -0.00003 0.00175 0.00172 2.63959 R11 2.05040 -0.00027 0.00007 -0.00077 -0.00071 2.04969 R12 2.62389 0.00021 0.00020 -0.00090 -0.00070 2.62319 R13 2.87396 -0.00174 0.00623 -0.03749 -0.03126 2.84270 R14 2.63954 -0.00011 0.00025 -0.00157 -0.00132 2.63822 R15 2.04368 -0.00001 0.00008 -0.00078 -0.00070 2.04299 R16 2.04401 0.00000 0.00006 -0.00032 -0.00026 2.04375 R17 2.93656 0.00176 0.00793 -0.03705 -0.02912 2.90744 R18 2.61852 0.01427 -0.01404 0.09677 0.08273 2.70125 R19 2.07738 0.00098 0.00422 -0.01983 -0.01560 2.06178 R20 2.86725 0.00393 0.00037 0.00807 0.00844 2.87569 R21 2.06740 0.00056 -0.00012 0.00235 0.00224 2.06964 R22 2.07140 -0.00009 0.00032 -0.00217 -0.00184 2.06956 R23 2.29778 0.00125 0.00028 -0.00039 -0.00011 2.29768 R24 2.85712 -0.00051 0.00004 -0.00162 -0.00158 2.85554 R25 2.05673 0.00011 0.00013 -0.00039 -0.00026 2.05647 R26 2.06531 -0.00030 0.00004 -0.00098 -0.00093 2.06438 R27 2.06876 -0.00015 -0.00013 0.00033 0.00020 2.06896 R28 1.82034 0.00497 -0.00154 0.01447 0.01294 1.83328 R29 1.82824 -0.00007 -0.00004 0.00012 0.00007 1.82831 A1 1.85186 -0.00001 0.00002 -0.00017 -0.00015 1.85171 A2 1.93885 -0.00001 0.00001 -0.00011 -0.00009 1.93876 A3 1.93911 -0.00003 -0.00000 -0.00011 -0.00011 1.93899 A4 1.91113 0.00000 -0.00001 0.00004 0.00004 1.91116 A5 1.91028 0.00002 -0.00000 0.00009 0.00008 1.91036 A6 1.91160 0.00003 -0.00002 0.00026 0.00023 1.91184 A7 2.06117 0.00009 0.00002 0.00013 0.00015 2.06132 A8 1.99200 0.00018 0.00021 -0.00049 -0.00028 1.99172 A9 2.20263 -0.00020 -0.00002 -0.00042 -0.00043 2.20220 A10 2.08851 0.00002 -0.00019 0.00092 0.00073 2.08923 A11 2.09273 -0.00004 0.00027 -0.00191 -0.00164 2.09109 A12 2.10046 -0.00006 -0.00015 0.00075 0.00061 2.10107 A13 2.08988 0.00010 -0.00011 0.00114 0.00104 2.09092 A14 2.10606 0.00013 0.00029 -0.00057 -0.00028 2.10578 A15 2.05769 0.00029 0.00047 -0.00129 -0.00081 2.05688 A16 2.11942 -0.00043 -0.00079 0.00188 0.00109 2.12051 A17 2.08068 -0.00046 -0.00075 0.00281 0.00206 2.08274 A18 2.08644 0.00080 0.00166 -0.00670 -0.00504 2.08140 A19 2.11594 -0.00035 -0.00093 0.00381 0.00287 2.11881 A20 2.10389 0.00020 0.00067 -0.00333 -0.00267 2.10123 A21 2.08703 -0.00013 0.00020 -0.00153 -0.00133 2.08570 A22 2.09201 -0.00007 -0.00085 0.00478 0.00394 2.09595 A23 2.09424 0.00016 -0.00026 0.00212 0.00186 2.09611 A24 2.10396 -0.00009 -0.00005 -0.00009 -0.00014 2.10382 A25 2.08498 -0.00007 0.00031 -0.00203 -0.00172 2.08326 A26 1.90546 0.00253 -0.00558 0.03329 0.02717 1.93263 A27 1.93339 -0.00437 0.00110 -0.03148 -0.03027 1.90312 A28 1.85642 0.00093 -0.00258 0.02457 0.02083 1.87724 A29 1.96721 0.00075 0.00417 -0.01854 -0.01407 1.95313 A30 1.82982 0.00166 -0.00216 0.03302 0.03017 1.85999 A31 1.96544 -0.00106 0.00413 -0.03366 -0.02926 1.93618 A32 1.97382 0.01259 -0.00048 0.05317 0.05261 2.02644 A33 1.90453 -0.00161 0.00268 -0.01378 -0.01090 1.89362 A34 1.93166 -0.00399 0.00006 -0.01202 -0.01238 1.91928 A35 1.89749 -0.00599 -0.00141 -0.02375 -0.02507 1.87242 A36 1.89773 -0.00299 0.00016 -0.00159 -0.00170 1.89602 A37 1.85454 0.00126 -0.00109 -0.00590 -0.00723 1.84731 A38 2.12204 0.00761 -0.00001 0.02677 0.02513 2.14717 A39 2.04375 -0.00314 0.00092 -0.01300 -0.01365 2.03011 A40 2.11593 -0.00437 -0.00062 -0.00892 -0.01107 2.10486 A41 1.92185 0.00019 0.00058 -0.00224 -0.00166 1.92019 A42 1.94178 0.00005 -0.00014 0.00110 0.00096 1.94274 A43 1.90205 -0.00041 -0.00045 0.00025 -0.00020 1.90184 A44 1.92561 -0.00006 -0.00026 0.00139 0.00113 1.92673 A45 1.90583 -0.00003 0.00019 -0.00172 -0.00152 1.90430 A46 1.86548 0.00025 0.00006 0.00126 0.00132 1.86681 A47 1.86499 -0.00044 0.01346 -0.06796 -0.05450 1.81048 A48 1.88105 -0.00003 -0.00034 0.00156 0.00122 1.88227 D1 -3.13300 -0.00000 -0.00022 0.00081 0.00059 -3.13241 D2 -1.05732 -0.00001 -0.00021 0.00069 0.00049 -1.05684 D3 1.07539 0.00000 -0.00023 0.00087 0.00064 1.07603 D4 3.11588 -0.00000 -0.00002 0.00031 0.00029 3.11616 D5 -0.01536 -0.00003 -0.00007 -0.00095 -0.00101 -0.01637 D6 -3.13073 -0.00007 -0.00090 0.00150 0.00060 -3.13013 D7 -0.00564 0.00008 0.00046 0.00086 0.00131 -0.00433 D8 0.00124 -0.00005 -0.00086 0.00266 0.00180 0.00304 D9 3.12633 0.00011 0.00050 0.00201 0.00251 3.12885 D10 -3.13998 -0.00012 -0.00089 0.00027 -0.00062 -3.14060 D11 0.00158 0.00005 0.00038 0.00002 0.00039 0.00197 D12 0.01249 -0.00015 -0.00095 -0.00104 -0.00198 0.01051 D13 -3.12914 0.00002 0.00032 -0.00129 -0.00097 -3.13011 D14 -0.01948 0.00025 0.00215 -0.00050 0.00165 -0.01783 D15 3.11630 0.00004 0.00003 0.00213 0.00216 3.11847 D16 3.13851 0.00010 0.00080 0.00015 0.00094 3.13945 D17 -0.00889 -0.00011 -0.00132 0.00278 0.00146 -0.00743 D18 -0.01174 -0.00009 -0.00052 -0.00077 -0.00128 -0.01303 D19 3.11338 0.00007 0.00084 -0.00144 -0.00060 3.11278 D20 0.02367 -0.00025 -0.00163 -0.00317 -0.00480 0.01887 D21 -3.10075 -0.00005 -0.00038 0.00152 0.00112 -3.09963 D22 -3.11191 -0.00004 0.00055 -0.00588 -0.00533 -3.11724 D23 0.04686 0.00016 0.00180 -0.00120 0.00059 0.04745 D24 -0.00976 0.00005 -0.00019 0.00479 0.00460 -0.00516 D25 3.10785 0.00012 0.00105 0.00089 0.00195 3.10980 D26 3.11435 -0.00014 -0.00143 -0.00008 -0.00152 3.11282 D27 -0.05122 -0.00007 -0.00018 -0.00398 -0.00418 -0.05540 D28 1.39356 0.00106 0.00199 0.00062 0.00288 1.39644 D29 -2.71337 0.00080 0.00410 -0.02114 -0.01706 -2.73043 D30 -0.57216 -0.00249 0.00814 -0.06522 -0.05733 -0.62949 D31 -1.73049 0.00127 0.00326 0.00541 0.00893 -1.72156 D32 0.44576 0.00101 0.00537 -0.01635 -0.01100 0.43475 D33 2.58697 -0.00228 0.00941 -0.06043 -0.05128 2.53569 D34 -0.00822 0.00015 0.00148 -0.00271 -0.00124 -0.00945 D35 3.13342 -0.00002 0.00022 -0.00246 -0.00224 3.13118 D36 -3.12576 0.00008 0.00022 0.00129 0.00151 -3.12426 D37 0.01587 -0.00009 -0.00104 0.00155 0.00050 0.01637 D38 2.99390 0.00057 0.02749 0.10449 0.13171 3.12561 D39 -1.17508 0.00015 0.02727 0.09973 0.12672 -1.04836 D40 0.85972 -0.00158 0.02757 0.07744 0.10479 0.96451 D41 0.83756 0.00382 0.02734 0.13350 0.16081 0.99837 D42 2.95177 0.00339 0.02712 0.12875 0.15581 3.10758 D43 -1.29662 0.00166 0.02742 0.10645 0.13389 -1.16273 D44 -1.30616 0.00357 0.02120 0.16373 0.18520 -1.12096 D45 0.80804 0.00315 0.02098 0.15897 0.18020 0.98825 D46 2.84285 0.00142 0.02128 0.13668 0.15827 3.00112 D47 3.06321 0.00065 0.00569 -0.00495 0.00079 3.06400 D48 -1.07921 0.00125 0.00223 0.00172 0.00411 -1.07510 D49 0.98669 0.00317 0.00544 0.00778 0.01301 0.99970 D50 -0.06098 0.00194 0.04617 -0.01287 0.03363 -0.02735 D51 3.13809 0.00020 0.03565 -0.10758 -0.07274 3.06535 D52 -2.17916 -0.00006 0.04408 -0.01352 0.03129 -2.14787 D53 1.01991 -0.00180 0.03356 -0.10823 -0.07508 0.94483 D54 2.09204 0.00326 0.04604 0.00702 0.05371 2.14575 D55 -0.99208 0.00152 0.03551 -0.08769 -0.05266 -1.04473 D56 -2.98520 0.00092 0.00474 0.04353 0.04766 -2.93754 D57 -0.84463 0.00101 0.00471 0.04449 0.04859 -0.79603 D58 1.20793 0.00110 0.00442 0.04684 0.05065 1.25859 D59 0.21366 -0.00123 -0.00575 -0.05208 -0.05723 0.15643 D60 2.35423 -0.00114 -0.00578 -0.05112 -0.05629 2.29793 D61 -1.87640 -0.00106 -0.00606 -0.04877 -0.05423 -1.93063 Item Value Threshold Converged? Maximum Force 0.014275 0.000450 NO RMS Force 0.002267 0.000300 NO Maximum Displacement 0.458081 0.001800 NO RMS Displacement 0.101702 0.001200 NO Predicted change in Energy=-4.002481D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.064876 0.071661 0.044086 2 8 0 -0.015826 -0.070706 1.457266 3 6 0 1.214292 -0.038112 2.068868 4 6 0 1.163031 -0.153840 3.466413 5 6 0 2.334431 -0.121354 4.202978 6 6 0 3.571956 0.004416 3.567530 7 6 0 3.617831 0.119929 2.184973 8 6 0 2.440098 0.104452 1.435467 9 1 0 2.494555 0.205393 0.360059 10 1 0 4.571919 0.247146 1.692719 11 6 0 4.828533 -0.018402 4.394207 12 6 0 5.215950 -1.462626 4.756504 13 6 0 6.486649 -1.629284 5.577035 14 8 0 7.186112 -0.693167 5.912884 15 6 0 6.816939 -3.034953 6.022447 16 1 0 7.614402 -3.013509 6.762620 17 1 0 5.936686 -3.540763 6.425800 18 1 0 7.148724 -3.614465 5.154822 19 1 0 4.396922 -1.908376 5.330940 20 1 0 5.305479 -2.065293 3.846470 21 8 0 5.869966 0.649494 3.678220 22 1 0 6.612525 0.653790 4.302508 23 1 0 4.613156 0.491189 5.334587 24 1 0 2.256283 -0.191442 5.282536 25 8 0 -0.036668 -0.279780 4.105164 26 1 0 -0.733536 -0.256980 3.434411 27 1 0 -1.117429 0.027369 -0.227137 28 1 0 0.352760 1.032664 -0.269230 29 1 0 0.473737 -0.740586 -0.452341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421180 0.000000 3 C 2.397511 1.374158 0.000000 4 C 3.642928 2.330941 1.403265 0.000000 5 C 4.805238 3.614583 2.411652 1.384111 0.000000 6 C 5.064161 4.163057 2.793990 2.416235 1.396811 7 C 4.260053 3.710709 2.411526 2.782639 2.403680 8 C 2.865642 2.462259 1.387128 2.412956 2.778718 9 H 2.582326 2.753562 2.149045 3.398741 3.860107 10 H 4.924292 4.604766 3.390652 3.863587 3.382831 11 C 6.548062 5.665348 4.297712 3.783524 2.503540 12 C 7.242101 6.339865 5.026519 4.450102 3.226229 13 C 8.742380 7.853906 6.529687 5.913761 4.626316 14 O 9.359732 8.491637 7.132194 6.523313 5.175863 15 C 9.630743 8.735806 7.483415 6.841111 5.647336 16 H 10.659656 9.748192 8.476184 7.788638 6.541744 17 H 9.476002 8.494705 7.317952 6.558735 5.441464 18 H 9.578265 8.806868 7.584912 7.117245 6.023724 19 H 7.195763 6.152619 4.926270 4.124671 2.952900 20 H 6.918483 6.164655 4.899709 4.577988 3.568351 21 O 6.983062 6.331972 4.973743 4.779691 3.656444 22 H 7.941077 7.249505 5.882924 5.572101 4.348889 23 H 7.074558 6.064389 4.743138 3.976116 2.616932 24 H 5.735709 4.450814 3.381851 2.120122 1.084650 25 O 4.076354 2.656221 2.402042 1.364969 2.378398 26 H 3.471227 2.111613 2.388858 1.899639 3.165677 27 H 1.087839 2.015034 3.273049 4.344611 5.618129 28 H 1.093669 2.081842 2.712103 4.002419 5.025875 29 H 1.093750 2.082069 2.719997 4.021943 5.051497 6 7 8 9 10 6 C 0.000000 7 C 1.388133 0.000000 8 C 2.415948 1.396085 0.000000 9 H 3.389551 2.144612 1.081506 0.000000 10 H 2.138635 1.081103 2.152023 2.468434 0.000000 11 C 1.504294 2.523025 3.804453 4.666036 2.726611 12 C 2.503714 3.416319 4.603301 5.432955 3.567194 13 C 3.899040 4.774510 6.044254 6.820534 4.719649 14 O 4.364565 5.224087 6.573288 7.324751 5.052523 15 C 5.078808 5.908789 7.074814 7.825949 5.878676 16 H 5.971418 6.837095 8.054419 8.807210 6.752219 17 H 5.131271 6.063198 7.100503 7.916764 6.213927 18 H 5.330015 5.935731 7.059398 7.696905 5.791210 19 H 2.729278 3.823364 4.801599 5.726838 4.232440 20 H 2.714149 3.222410 4.327949 5.021192 3.244091 21 O 2.389398 2.753605 4.134127 4.754032 2.406039 22 H 3.194829 3.706367 5.092233 5.718534 3.337728 23 H 2.107969 3.323940 4.480500 5.414432 3.650268 24 H 2.170392 3.397891 3.862808 4.944191 4.294336 25 O 3.659507 4.147561 3.661869 4.546239 5.228443 26 H 4.315474 4.542857 3.768072 4.481741 5.606736 27 H 6.032443 5.315028 3.927619 3.663730 6.008563 28 H 5.112851 4.185317 2.850359 2.380686 4.718854 29 H 5.129654 4.192997 2.853853 2.374568 4.729904 11 12 13 14 15 11 C 0.000000 12 C 1.538549 0.000000 13 C 2.596800 1.521750 0.000000 14 O 2.884418 2.410565 1.215878 0.000000 15 C 3.962891 2.576430 1.511089 2.373238 0.000000 16 H 4.726638 3.490317 2.143249 2.507882 1.088238 17 H 4.214545 2.761279 2.162548 3.151659 1.092420 18 H 4.346664 2.919706 2.134843 3.018285 1.094847 19 H 2.153081 1.095206 2.122596 3.097576 2.757506 20 H 2.171925 1.095164 2.140122 3.112809 2.821281 21 O 1.429442 2.459977 3.029624 2.920394 4.468479 22 H 1.908633 2.575995 2.617764 2.176374 4.075144 23 H 1.091047 2.124837 2.839923 2.890888 4.214675 24 H 2.726819 3.263778 4.477735 4.995226 5.425183 25 O 4.880783 5.423409 6.822113 7.457030 7.631440 26 H 5.649313 6.212720 7.655398 8.309869 8.451315 27 H 7.530829 8.195636 9.708497 10.352190 10.554113 28 H 6.548659 7.425300 8.881969 9.375059 9.895267 29 H 6.555518 7.081100 8.561440 9.250638 9.350037 16 17 18 19 20 16 H 0.000000 17 H 1.790579 0.000000 18 H 1.778488 1.757798 0.000000 19 H 3.690962 2.496853 3.242556 0.000000 20 H 3.838511 3.037824 2.740304 1.747498 0.000000 21 O 5.096486 5.011177 4.690087 3.382904 2.777953 22 H 4.528244 4.749674 4.385425 3.539953 3.051188 23 H 4.830079 4.381679 4.828853 2.409291 3.037993 24 H 6.234112 5.105915 5.972384 2.744548 3.856320 25 O 8.548346 7.190293 7.990730 4.879710 5.638574 26 H 9.400185 8.013956 8.738566 5.713627 6.317396 27 H 11.590880 10.332167 10.514643 8.065197 7.888426 28 H 10.888061 9.844789 9.859070 7.507787 7.146031 29 H 10.402448 9.219198 9.179046 7.085298 6.601542 21 22 23 24 25 21 O 0.000000 22 H 0.970127 0.000000 23 H 2.085229 2.255903 0.000000 24 H 4.042240 4.544416 2.454291 0.000000 25 O 5.994510 6.717310 4.871010 2.579076 0.000000 26 H 6.669886 7.453033 5.723420 3.515519 0.967499 27 H 8.028857 8.981218 7.999219 6.464233 4.475625 28 H 6.794758 7.760733 7.060236 5.995326 4.583610 29 H 6.936363 7.889079 7.220844 6.030575 4.609089 26 27 28 29 26 H 0.000000 27 H 3.692582 0.000000 28 H 4.069420 1.781529 0.000000 29 H 4.098564 1.781090 1.786779 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 -4.790742 -0.843541 0.818271 2 8 0 -3.983827 0.219088 0.328925 3 6 0 -2.650009 -0.028700 0.110204 4 6 0 -1.939729 1.067519 -0.402588 5 6 0 -0.589330 0.943691 -0.679810 6 6 0 0.080868 -0.257007 -0.434374 7 6 0 -0.626010 -1.339198 0.071690 8 6 0 -1.991765 -1.228083 0.338938 9 1 0 -2.528202 -2.084671 0.723838 10 1 0 -0.116478 -2.278637 0.234826 11 6 0 1.559880 -0.340186 -0.696107 12 6 0 2.354261 0.284117 0.464212 13 6 0 3.870031 0.245803 0.335004 14 8 0 4.442020 -0.268626 -0.606564 15 6 0 4.652857 0.947217 1.420634 16 1 0 5.697027 1.037731 1.127754 17 1 0 4.232505 1.931246 1.640572 18 1 0 4.588726 0.359330 2.342027 19 1 0 2.062291 1.335407 0.559174 20 1 0 2.071507 -0.191261 1.409437 21 8 0 1.918818 -1.706596 -0.913808 22 1 0 2.860259 -1.663551 -1.143988 23 1 0 1.772343 0.264155 -1.579292 24 1 0 -0.076442 1.804182 -1.095702 25 8 0 -2.576780 2.249729 -0.646896 26 1 0 -3.509904 2.136607 -0.417685 27 1 0 -5.797109 -0.440682 0.909506 28 1 0 -4.796621 -1.686240 0.121180 29 1 0 -4.443627 -1.182168 1.798644 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4425666 0.2499419 0.2331850 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 975.8985699751 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= 1.52D-06 NBF= 489 NBsUse= 488 1.00D-06 EigRej= 8.76D-07 NBFU= 488 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262018/Gau-993564.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999714 0.023711 0.000878 0.003002 Ang= 2.74 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) = -728.715410485 A.U. after 13 cycles NFock= 13 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 -0.000043795 0.000006481 -0.000107279 2 8 0.000246630 0.000043577 -0.000185567 3 6 0.000000353 -0.000035181 -0.000353723 4 6 0.000103899 0.000744074 0.000518492 5 6 -0.002160744 -0.000982329 -0.001095080 6 6 -0.002980437 -0.000075850 -0.001245129 7 6 -0.000867582 0.000294613 -0.000089980 8 6 -0.000305152 -0.000414316 -0.000364554 9 1 -0.000151100 0.000080344 -0.000094782 10 1 -0.000251571 -0.000164370 -0.000284640 11 6 0.002620671 -0.001833957 -0.002591260 12 6 0.002121435 0.000061184 -0.002235295 13 6 -0.003738718 0.001596938 0.007035913 14 8 -0.001759052 0.002129597 -0.005231497 15 6 0.000979291 -0.001525474 -0.002752430 16 1 0.000081667 0.000129523 -0.000105809 17 1 0.000107865 0.000263104 0.000035192 18 1 0.000054471 -0.000701269 0.000310206 19 1 0.000125154 -0.001608214 -0.000360081 20 1 0.000531822 -0.000629091 -0.000454217 21 8 -0.000118715 -0.004488357 0.010885403 22 1 0.001932624 0.001544341 -0.003764808 23 1 0.002405815 0.005470503 0.002622058 24 1 0.000483783 0.000178261 0.000003772 25 8 0.000405646 -0.000087233 -0.000135554 26 1 0.000194368 0.000005711 -0.000024659 27 1 -0.000005830 -0.000000978 0.000012240 28 1 -0.000008788 0.000001309 0.000023210 29 1 -0.000004009 -0.000002942 0.000029858 ------------------------------------------------------------------- Cartesian Forces: Max 0.010885403 RMS 0.002046842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009703520 RMS 0.001843483 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= -1.68D-03 DEPred=-4.00D-03 R= 4.20D-01 Trust test= 4.20D-01 RLast= 5.17D-01 DXMaxT set to 7.14D-01 ITU= 0 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00338 0.00483 0.00596 0.00620 0.01244 Eigenvalues --- 0.01416 0.01543 0.02041 0.02111 0.02140 Eigenvalues --- 0.02167 0.02173 0.02179 0.02187 0.02209 Eigenvalues --- 0.02227 0.02238 0.03704 0.05242 0.05529 Eigenvalues --- 0.05675 0.06295 0.07159 0.07493 0.08779 Eigenvalues --- 0.09947 0.10106 0.10652 0.13353 0.15645 Eigenvalues --- 0.15985 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16081 Eigenvalues --- 0.18024 0.20192 0.22399 0.23487 0.23704 Eigenvalues --- 0.24611 0.24895 0.24992 0.24997 0.25000 Eigenvalues --- 0.25003 0.26753 0.29728 0.30759 0.31237 Eigenvalues --- 0.33593 0.33993 0.34255 0.34295 0.34374 Eigenvalues --- 0.34385 0.34471 0.34999 0.35066 0.35486 Eigenvalues --- 0.35748 0.35822 0.37265 0.42219 0.42329 Eigenvalues --- 0.42684 0.45765 0.46805 0.47337 0.48056 Eigenvalues --- 0.50282 0.50983 0.52227 0.53926 0.55541 Eigenvalues --- 0.97261 RFO step: Lambda=-1.56773061D-03 EMin= 3.38210344D-03 Quartic linear search produced a step of -0.31871. Iteration 1 RMS(Cart)= 0.06490668 RMS(Int)= 0.00232839 Iteration 2 RMS(Cart)= 0.00384645 RMS(Int)= 0.00046336 Iteration 3 RMS(Cart)= 0.00000858 RMS(Int)= 0.00046333 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046333 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68564 0.00004 -0.00017 0.00019 0.00002 2.68566 R2 2.05572 0.00000 0.00002 0.00000 0.00002 2.05574 R3 2.06674 -0.00001 0.00004 -0.00005 -0.00001 2.06672 R4 2.06689 -0.00001 0.00002 -0.00005 -0.00002 2.06687 R5 2.59678 -0.00006 0.00021 -0.00017 0.00004 2.59682 R6 2.65179 0.00023 0.00039 -0.00007 0.00032 2.65211 R7 2.62129 -0.00068 -0.00045 -0.00075 -0.00119 2.62010 R8 2.61559 -0.00032 -0.00044 -0.00008 -0.00052 2.61507 R9 2.57942 -0.00059 -0.00011 -0.00077 -0.00087 2.57855 R10 2.63959 0.00079 -0.00055 0.00200 0.00146 2.64105 R11 2.04969 -0.00004 0.00022 -0.00033 -0.00010 2.04959 R12 2.62319 0.00112 0.00022 0.00165 0.00188 2.62507 R13 2.84270 0.00632 0.00996 0.00807 0.01803 2.86074 R14 2.63822 0.00031 0.00042 0.00023 0.00065 2.63887 R15 2.04299 -0.00011 0.00022 -0.00045 -0.00023 2.04276 R16 2.04375 0.00009 0.00008 0.00015 0.00024 2.04399 R17 2.90744 -0.00100 0.00928 -0.00319 0.00609 2.91353 R18 2.70125 -0.00362 -0.02637 0.01391 -0.01246 2.68879 R19 2.06178 0.00434 0.00497 0.00783 0.01280 2.07458 R20 2.87569 -0.00416 -0.00269 -0.00320 -0.00589 2.86980 R21 2.06964 0.00037 -0.00071 0.00164 0.00092 2.07056 R22 2.06956 0.00077 0.00059 0.00113 0.00172 2.07128 R23 2.29768 -0.00082 0.00003 -0.00006 -0.00003 2.29765 R24 2.85554 0.00123 0.00050 0.00181 0.00231 2.85786 R25 2.05647 -0.00001 0.00008 0.00010 0.00018 2.05665 R26 2.06438 -0.00020 0.00030 -0.00080 -0.00051 2.06387 R27 2.06896 0.00014 -0.00006 0.00012 0.00005 2.06901 R28 1.83328 -0.00094 -0.00412 0.00235 -0.00177 1.83150 R29 1.82831 -0.00012 -0.00002 -0.00021 -0.00023 1.82808 A1 1.85171 -0.00001 0.00005 -0.00009 -0.00004 1.85167 A2 1.93876 -0.00002 0.00003 -0.00011 -0.00008 1.93868 A3 1.93899 -0.00003 0.00004 -0.00019 -0.00016 1.93883 A4 1.91116 0.00001 -0.00001 0.00006 0.00005 1.91121 A5 1.91036 0.00002 -0.00003 0.00011 0.00009 1.91044 A6 1.91184 0.00003 -0.00007 0.00022 0.00014 1.91198 A7 2.06132 0.00016 -0.00005 0.00054 0.00049 2.06181 A8 1.99172 0.00039 0.00009 0.00147 0.00156 1.99328 A9 2.20220 -0.00020 0.00014 -0.00067 -0.00053 2.20166 A10 2.08923 -0.00020 -0.00023 -0.00079 -0.00103 2.08821 A11 2.09109 0.00038 0.00052 0.00052 0.00103 2.09212 A12 2.10107 -0.00014 -0.00019 -0.00020 -0.00040 2.10067 A13 2.09092 -0.00024 -0.00033 -0.00022 -0.00055 2.09036 A14 2.10578 0.00054 0.00009 0.00203 0.00210 2.10788 A15 2.05688 0.00024 0.00026 0.00177 0.00202 2.05890 A16 2.12051 -0.00077 -0.00035 -0.00385 -0.00421 2.11630 A17 2.08274 -0.00149 -0.00066 -0.00412 -0.00478 2.07795 A18 2.08140 0.00116 0.00161 0.00335 0.00496 2.08635 A19 2.11881 0.00033 -0.00091 0.00062 -0.00029 2.11852 A20 2.10123 0.00083 0.00085 0.00246 0.00330 2.10453 A21 2.08570 -0.00005 0.00042 -0.00009 0.00033 2.08603 A22 2.09595 -0.00079 -0.00125 -0.00226 -0.00352 2.09243 A23 2.09611 -0.00006 -0.00059 0.00013 -0.00047 2.09564 A24 2.10382 -0.00012 0.00004 -0.00064 -0.00060 2.10322 A25 2.08326 0.00018 0.00055 0.00050 0.00105 2.08430 A26 1.93263 0.00070 -0.00866 0.01119 0.00262 1.93524 A27 1.90312 0.00311 0.00965 -0.00553 0.00409 1.90721 A28 1.87724 0.00000 -0.00664 0.01940 0.01300 1.89024 A29 1.95313 -0.00438 0.00449 -0.01997 -0.01557 1.93756 A30 1.85999 0.00256 -0.00962 0.02852 0.01896 1.87895 A31 1.93618 -0.00190 0.00933 -0.03168 -0.02235 1.91383 A32 2.02644 -0.00970 -0.01677 -0.00198 -0.01873 2.00771 A33 1.89362 0.00376 0.00347 0.01706 0.02049 1.91411 A34 1.91928 0.00287 0.00395 -0.00244 0.00152 1.92080 A35 1.87242 0.00274 0.00799 -0.00675 0.00133 1.87375 A36 1.89602 0.00258 0.00054 -0.00151 -0.00096 1.89507 A37 1.84731 -0.00164 0.00230 -0.00471 -0.00239 1.84492 A38 2.14717 -0.00697 -0.00801 -0.00247 -0.01351 2.13366 A39 2.03011 0.00270 0.00435 0.00261 0.00388 2.03399 A40 2.10486 0.00436 0.00353 0.00514 0.00553 2.11039 A41 1.92019 -0.00037 0.00053 -0.00155 -0.00103 1.91916 A42 1.94274 -0.00038 -0.00030 -0.00155 -0.00186 1.94088 A43 1.90184 0.00125 0.00006 0.00464 0.00471 1.90655 A44 1.92673 0.00012 -0.00036 -0.00050 -0.00086 1.92587 A45 1.90430 -0.00032 0.00049 -0.00125 -0.00076 1.90354 A46 1.86681 -0.00028 -0.00042 0.00035 -0.00007 1.86674 A47 1.81048 0.00800 0.01737 0.02736 0.04473 1.85522 A48 1.88227 -0.00028 -0.00039 -0.00126 -0.00165 1.88063 D1 -3.13241 -0.00000 -0.00019 -0.00022 -0.00041 -3.13282 D2 -1.05684 -0.00001 -0.00016 -0.00027 -0.00042 -1.05726 D3 1.07603 -0.00000 -0.00020 -0.00020 -0.00040 1.07563 D4 3.11616 0.00000 -0.00009 0.00020 0.00011 3.11627 D5 -0.01637 -0.00001 0.00032 -0.00093 -0.00061 -0.01698 D6 -3.13013 -0.00010 -0.00019 -0.00422 -0.00441 -3.13454 D7 -0.00433 0.00006 -0.00042 0.00341 0.00300 -0.00133 D8 0.00304 -0.00010 -0.00057 -0.00317 -0.00374 -0.00069 D9 3.12885 0.00007 -0.00080 0.00446 0.00367 3.13252 D10 -3.14060 -0.00010 0.00020 -0.00458 -0.00438 3.13821 D11 0.00197 0.00003 -0.00013 0.00188 0.00175 0.00372 D12 0.01051 -0.00011 0.00063 -0.00578 -0.00514 0.00537 D13 -3.13011 0.00003 0.00031 0.00068 0.00099 -3.12912 D14 -0.01783 0.00024 -0.00052 0.01180 0.01129 -0.00654 D15 3.11847 0.00001 -0.00069 0.00171 0.00101 3.11948 D16 3.13945 0.00008 -0.00030 0.00422 0.00393 -3.13980 D17 -0.00743 -0.00016 -0.00046 -0.00588 -0.00635 -0.01378 D18 -0.01303 -0.00008 0.00041 -0.00383 -0.00342 -0.01645 D19 3.11278 0.00009 0.00019 0.00380 0.00399 3.11677 D20 0.01887 -0.00020 0.00153 -0.01144 -0.00990 0.00897 D21 -3.09963 -0.00016 -0.00036 -0.00427 -0.00462 -3.10425 D22 -3.11724 0.00003 0.00170 -0.00099 0.00071 -3.11653 D23 0.04745 0.00008 -0.00019 0.00618 0.00599 0.05344 D24 -0.00516 0.00000 -0.00147 0.00241 0.00093 -0.00423 D25 3.10980 0.00013 -0.00062 0.00681 0.00618 3.11598 D26 3.11282 -0.00003 0.00049 -0.00488 -0.00438 3.10844 D27 -0.05540 0.00009 0.00133 -0.00048 0.00087 -0.05453 D28 1.39644 0.00212 -0.00092 0.02152 0.02053 1.41697 D29 -2.73043 -0.00081 0.00544 0.00003 0.00546 -2.72497 D30 -0.62949 -0.00132 0.01827 -0.02981 -0.01147 -0.64096 D31 -1.72156 0.00219 -0.00285 0.02890 0.02600 -1.69556 D32 0.43475 -0.00074 0.00351 0.00742 0.01092 0.44568 D33 2.53569 -0.00125 0.01634 -0.02242 -0.00601 2.52968 D34 -0.00945 0.00015 0.00039 0.00616 0.00656 -0.00289 D35 3.13118 0.00003 0.00071 -0.00022 0.00049 3.13167 D36 -3.12426 0.00002 -0.00048 0.00170 0.00122 -3.12303 D37 0.01637 -0.00011 -0.00016 -0.00468 -0.00484 0.01153 D38 3.12561 -0.00064 -0.04198 0.06141 0.01952 -3.13805 D39 -1.04836 -0.00079 -0.04039 0.06440 0.02401 -1.02435 D40 0.96451 0.00091 -0.03340 0.06701 0.03366 0.99817 D41 0.99837 -0.00207 -0.05125 0.07447 0.02322 1.02159 D42 3.10758 -0.00222 -0.04966 0.07745 0.02771 3.13529 D43 -1.16273 -0.00052 -0.04267 0.08007 0.03736 -1.12537 D44 -1.12096 0.00120 -0.05902 0.10670 0.04772 -1.07325 D45 0.98825 0.00105 -0.05743 0.10969 0.05220 1.04045 D46 3.00112 0.00275 -0.05044 0.11230 0.06185 3.06297 D47 3.06400 0.00059 -0.00025 0.01814 0.01784 3.08184 D48 -1.07510 0.00072 -0.00131 0.01508 0.01361 -1.06149 D49 0.99970 -0.00020 -0.00415 0.01672 0.01278 1.01248 D50 -0.02735 -0.00063 -0.01072 -0.00775 -0.01808 -0.04543 D51 3.06535 0.00166 0.02318 0.11588 0.13880 -3.07904 D52 -2.14787 -0.00115 -0.00997 -0.02340 -0.03311 -2.18099 D53 0.94483 0.00114 0.02393 0.10023 0.12377 1.06860 D54 2.14575 -0.00189 -0.01712 -0.01375 -0.03054 2.11521 D55 -1.04473 0.00040 0.01678 0.10988 0.12634 -0.91839 D56 -2.93754 -0.00089 -0.01519 -0.07168 -0.08710 -3.02464 D57 -0.79603 -0.00125 -0.01549 -0.07447 -0.09018 -0.88621 D58 1.25859 -0.00105 -0.01614 -0.07207 -0.08844 1.17014 D59 0.15643 0.00101 0.01824 0.04851 0.06697 0.22340 D60 2.29793 0.00064 0.01794 0.04573 0.06390 2.36183 D61 -1.93063 0.00085 0.01728 0.04812 0.06563 -1.86500 Item Value Threshold Converged? Maximum Force 0.009704 0.000450 NO RMS Force 0.001843 0.000300 NO Maximum Displacement 0.231309 0.001800 NO RMS Displacement 0.065182 0.001200 NO Predicted change in Energy=-1.318921D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.052961 0.062404 0.024277 2 8 0 -0.021101 -0.045390 1.441014 3 6 0 1.203146 -0.026616 2.064900 4 6 0 1.137021 -0.105898 3.464533 5 6 0 2.301715 -0.087937 4.211635 6 6 0 3.549594 0.000689 3.588594 7 6 0 3.607691 0.081849 2.203057 8 6 0 2.437568 0.070093 1.441027 9 1 0 2.504166 0.143562 0.363950 10 1 0 4.567605 0.174685 1.714723 11 6 0 4.807753 -0.030865 4.429869 12 6 0 5.184370 -1.479088 4.801175 13 6 0 6.434384 -1.619985 5.651976 14 8 0 7.112321 -0.662912 5.972499 15 6 0 6.882593 -3.029782 5.966097 16 1 0 7.709967 -3.007809 6.672809 17 1 0 6.059089 -3.626680 6.364030 18 1 0 7.213410 -3.517211 5.043208 19 1 0 4.359740 -1.944930 5.352106 20 1 0 5.310745 -2.079247 3.892764 21 8 0 5.863939 0.604815 3.719321 22 1 0 6.628351 0.609432 4.315122 23 1 0 4.611784 0.512065 5.363694 24 1 0 2.213767 -0.129740 5.291850 25 8 0 -0.070532 -0.190838 4.094202 26 1 0 -0.759405 -0.167356 3.415439 27 1 0 -1.103586 0.035819 -0.256613 28 1 0 0.390239 1.005229 -0.308516 29 1 0 0.471224 -0.774492 -0.445935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421190 0.000000 3 C 2.397889 1.374178 0.000000 4 C 3.644138 2.332281 1.403435 0.000000 5 C 4.806358 3.615747 2.412279 1.383834 0.000000 6 C 5.068192 4.167023 2.797893 2.418110 1.397582 7 C 4.260028 3.710125 2.410952 2.780428 2.401830 8 C 2.865306 2.461380 1.386495 2.411839 2.778435 9 H 2.580865 2.751862 2.148219 3.397783 3.859956 10 H 4.921366 4.602126 3.388618 3.861277 3.381981 11 C 6.560829 5.679022 4.311182 3.796284 2.516169 12 C 7.254281 6.359489 5.044505 4.478091 3.254621 13 C 8.751405 7.866692 6.540016 5.927852 4.636885 14 O 9.340701 8.473571 7.112845 6.504181 5.154917 15 C 9.642030 8.777469 7.516280 6.915093 5.719880 16 H 10.672030 9.793723 8.512289 7.868782 6.620590 17 H 9.547721 8.604094 7.417760 6.710420 5.592259 18 H 9.529085 8.795879 7.561604 7.145052 6.047824 19 H 7.203269 6.172249 4.944668 4.163038 2.997426 20 H 6.951346 6.210977 4.942343 4.636535 3.622327 21 O 6.996947 6.344063 4.985861 4.786834 3.662201 22 H 7.959304 7.273548 5.907699 5.602669 4.383698 23 H 7.104324 6.096048 4.773996 4.007826 2.650219 24 H 5.737796 4.453165 3.383075 2.121093 1.084595 25 O 4.077834 2.657631 2.401518 1.364508 2.377380 26 H 3.471575 2.111474 2.386497 1.898057 3.163968 27 H 1.087851 2.015020 3.273275 4.345955 5.619309 28 H 1.093662 2.081792 2.712678 4.003521 5.027974 29 H 1.093738 2.081958 2.720169 4.022693 5.051239 6 7 8 9 10 6 C 0.000000 7 C 1.389127 0.000000 8 C 2.419393 1.396429 0.000000 9 H 3.392883 2.145667 1.081632 0.000000 10 H 2.139629 1.080982 2.150094 2.466441 0.000000 11 C 1.513837 2.532102 3.815906 4.676390 2.733484 12 C 2.516463 3.416528 4.608197 5.431892 3.555496 13 C 3.899506 4.772995 6.046734 6.820552 4.712501 14 O 4.337787 5.200557 6.551706 7.303514 5.030488 15 C 5.093639 5.879430 7.060009 7.786192 5.805338 16 H 5.989336 6.808328 8.040100 8.765455 6.677224 17 H 5.211374 6.089026 7.142654 7.927999 6.187969 18 H 5.283471 5.832744 6.975179 7.581141 5.631091 19 H 2.748044 3.819675 4.801208 5.717224 4.215036 20 H 2.742318 3.228907 4.345782 5.026956 3.221231 21 O 2.395465 2.768249 4.149285 4.770675 2.425677 22 H 3.221359 3.723379 5.110183 5.730418 3.346305 23 H 2.130900 3.344087 4.506647 5.438317 3.664801 24 H 2.168531 3.395355 3.862493 4.944009 4.292909 25 O 3.660277 4.144890 3.660326 4.544851 5.225690 26 H 4.315749 4.539108 3.765013 4.478745 5.602362 27 H 6.036467 5.314906 3.927204 3.662320 6.005652 28 H 5.116453 4.184809 2.850778 2.379783 4.715261 29 H 5.133682 4.193794 2.853149 2.373098 4.727549 11 12 13 14 15 11 C 0.000000 12 C 1.541771 0.000000 13 C 2.581624 1.518634 0.000000 14 O 2.844333 2.398987 1.215863 0.000000 15 C 3.957077 2.577917 1.512312 2.378001 0.000000 16 H 4.723962 3.495517 2.143657 2.519158 1.088335 17 H 4.270446 2.796390 2.162103 3.169624 1.092153 18 H 4.279951 2.886092 2.139379 3.003468 1.094874 19 H 2.171378 1.095695 2.121240 3.099220 2.814014 20 H 2.176546 1.096072 2.137362 3.094670 2.770006 21 O 1.422848 2.444356 3.001717 2.870959 4.392716 22 H 1.933320 2.585197 2.606742 2.144758 4.004277 23 H 1.097820 2.146852 2.819684 2.829117 4.250193 24 H 2.735243 3.299392 4.490450 4.974273 5.537400 25 O 4.892435 5.456500 6.839814 7.439370 7.740125 26 H 5.660472 6.242545 7.672212 8.291454 8.549823 27 H 7.543970 8.210637 9.719779 10.333982 10.578236 28 H 6.560503 7.434008 8.885432 9.349879 9.889527 29 H 6.567490 7.088185 8.570803 9.236499 9.343775 16 17 18 19 20 16 H 0.000000 17 H 1.789901 0.000000 18 H 1.778105 1.757559 0.000000 19 H 3.754729 2.596162 3.272753 0.000000 20 H 3.787762 3.010270 2.647904 1.747035 0.000000 21 O 5.018163 4.993808 4.534848 3.380799 2.745960 22 H 4.451181 4.739908 4.231027 3.570252 3.023817 23 H 4.868473 4.497174 4.806894 2.469917 3.060569 24 H 6.355985 5.307039 6.044272 2.811361 3.917818 25 O 8.667220 7.384401 8.063571 4.928130 5.706558 26 H 9.508359 8.194692 8.799826 5.754659 6.381997 27 H 11.617197 10.418768 10.482583 8.076449 7.926820 28 H 10.882177 9.905216 9.780034 7.516849 7.167714 29 H 10.395365 9.259311 9.116483 7.078683 6.629303 21 22 23 24 25 21 O 0.000000 22 H 0.969189 0.000000 23 H 2.068927 2.274978 0.000000 24 H 4.041803 4.581367 2.483458 0.000000 25 O 5.999295 6.750131 4.902016 2.579944 0.000000 26 H 6.675124 7.482765 5.753867 3.515975 0.967377 27 H 8.042276 9.000702 8.029951 6.466659 4.477517 28 H 6.807730 7.774878 7.087921 5.998125 4.585500 29 H 6.952210 7.905259 7.249225 6.031114 4.609446 26 27 28 29 26 H 0.000000 27 H 3.693738 0.000000 28 H 4.069948 1.781562 0.000000 29 H 4.097959 1.781144 1.786855 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 -4.784129 -0.916093 0.790695 2 8 0 -3.993936 0.175973 0.340399 3 6 0 -2.656719 -0.042745 0.111531 4 6 0 -1.962304 1.081656 -0.360846 5 6 0 -0.609681 0.989936 -0.638332 6 6 0 0.079818 -0.210497 -0.446531 7 6 0 -0.614233 -1.320349 0.018439 8 6 0 -1.980404 -1.238983 0.295872 9 1 0 -2.504244 -2.117225 0.648306 10 1 0 -0.093489 -2.258899 0.146787 11 6 0 1.569026 -0.266573 -0.712642 12 6 0 2.362867 0.289124 0.486556 13 6 0 3.872015 0.281452 0.317257 14 8 0 4.411613 -0.175676 -0.671778 15 6 0 4.687561 0.740861 1.505078 16 1 0 5.738830 0.806005 1.231101 17 1 0 4.332433 1.703374 1.879577 18 1 0 4.574646 0.019458 2.320907 19 1 0 2.060981 1.324331 0.680874 20 1 0 2.110571 -0.269107 1.395456 21 8 0 1.945363 -1.609265 -0.995564 22 1 0 2.889804 -1.587127 -1.212050 23 1 0 1.788352 0.369045 -1.580451 24 1 0 -0.108164 1.871901 -1.021692 25 8 0 -2.615660 2.263304 -0.557604 26 1 0 -3.546586 2.126590 -0.332870 27 1 0 -5.796249 -0.531978 0.897875 28 1 0 -4.778489 -1.732221 0.062684 29 1 0 -4.430332 -1.285582 1.757426 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4567365 0.2483585 0.2331239 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 975.7400822511 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= 1.47D-06 NBF= 489 NBsUse= 488 1.00D-06 EigRej= 8.53D-07 NBFU= 488 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262018/Gau-993564.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999499 -0.031631 -0.000784 -0.001204 Ang= -3.63 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) = -728.716020203 A.U. after 12 cycles NFock= 12 Conv=0.93D-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 0.000003356 -0.000001483 -0.000044716 2 8 0.000157293 -0.000021133 0.000126064 3 6 -0.000074927 -0.000006776 -0.000190264 4 6 0.000308666 -0.000092449 0.000216198 5 6 -0.000297480 0.000128364 -0.000006696 6 6 -0.000098952 -0.000100778 -0.000274976 7 6 0.000002417 -0.000032945 0.000173041 8 6 0.000066640 0.000137728 -0.000041277 9 1 0.000033814 -0.000012352 0.000017958 10 1 0.000043211 0.000025497 -0.000157072 11 6 0.001071232 -0.001388610 0.001744046 12 6 -0.002935638 0.001412173 0.003261143 13 6 0.007538817 -0.000195275 -0.010784645 14 8 -0.003128477 0.000956222 0.002300990 15 6 -0.002150925 -0.000186005 0.003289345 16 1 -0.000061066 -0.000145121 0.000220964 17 1 0.000073557 -0.000697278 0.000360038 18 1 -0.000356084 0.000944594 -0.000052210 19 1 -0.001117141 -0.000515055 -0.000847909 20 1 0.000815129 0.000219165 0.000242932 21 8 0.001119664 -0.000894438 0.001368315 22 1 -0.001644236 -0.000021265 -0.000535095 23 1 0.000488017 0.000505291 -0.000414742 24 1 0.000152288 -0.000049491 0.000015377 25 8 0.000071154 0.000043540 -0.000048225 26 1 -0.000069654 -0.000012082 0.000022417 27 1 0.000004820 -0.000002669 0.000018684 28 1 -0.000001395 0.000001148 0.000015031 29 1 -0.000014101 0.000001482 0.000005283 ------------------------------------------------------------------- Cartesian Forces: Max 0.010784645 RMS 0.001677734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003840023 RMS 0.000765591 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 6 7 DE= -6.10D-04 DEPred=-1.32D-03 R= 4.62D-01 Trust test= 4.62D-01 RLast= 3.33D-01 DXMaxT set to 7.14D-01 ITU= 0 0 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00379 0.00594 0.00615 0.00734 0.01416 Eigenvalues --- 0.01540 0.02041 0.02065 0.02112 0.02143 Eigenvalues --- 0.02173 0.02174 0.02183 0.02191 0.02221 Eigenvalues --- 0.02237 0.02258 0.03480 0.05001 0.05287 Eigenvalues --- 0.05741 0.05880 0.07194 0.07468 0.08830 Eigenvalues --- 0.09820 0.10107 0.10652 0.13305 0.15733 Eigenvalues --- 0.15978 0.15997 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16011 0.16501 Eigenvalues --- 0.17656 0.20165 0.22390 0.23106 0.23511 Eigenvalues --- 0.24607 0.24878 0.24981 0.24998 0.25000 Eigenvalues --- 0.25001 0.25957 0.28151 0.30718 0.30992 Eigenvalues --- 0.31254 0.33674 0.34004 0.34268 0.34322 Eigenvalues --- 0.34374 0.34385 0.34488 0.35003 0.35066 Eigenvalues --- 0.35488 0.35748 0.35822 0.42209 0.42328 Eigenvalues --- 0.42683 0.45746 0.46789 0.47335 0.48064 Eigenvalues --- 0.50274 0.51434 0.52221 0.53925 0.55113 Eigenvalues --- 0.97222 RFO step: Lambda=-1.26151236D-03 EMin= 3.78722155D-03 Quartic linear search produced a step of -0.33668. Iteration 1 RMS(Cart)= 0.04832376 RMS(Int)= 0.00143509 Iteration 2 RMS(Cart)= 0.00286149 RMS(Int)= 0.00030669 Iteration 3 RMS(Cart)= 0.00000637 RMS(Int)= 0.00030668 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030668 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68566 0.00001 -0.00001 0.00018 0.00017 2.68583 R2 2.05574 -0.00001 -0.00001 -0.00002 -0.00002 2.05572 R3 2.06672 -0.00000 0.00000 -0.00005 -0.00005 2.06668 R4 2.06687 -0.00001 0.00001 -0.00006 -0.00006 2.06681 R5 2.59682 -0.00019 -0.00001 -0.00044 -0.00045 2.59637 R6 2.65211 0.00013 -0.00011 0.00023 0.00012 2.65223 R7 2.62010 0.00001 0.00040 -0.00081 -0.00040 2.61969 R8 2.61507 -0.00034 0.00018 -0.00071 -0.00053 2.61454 R9 2.57855 -0.00002 0.00029 -0.00082 -0.00053 2.57802 R10 2.64105 -0.00017 -0.00049 0.00149 0.00100 2.64205 R11 2.04959 0.00000 0.00003 -0.00020 -0.00016 2.04942 R12 2.62507 -0.00004 -0.00063 0.00164 0.00101 2.62608 R13 2.86074 -0.00015 -0.00607 0.00963 0.00356 2.86429 R14 2.63887 -0.00012 -0.00022 0.00013 -0.00009 2.63878 R15 2.04276 0.00011 0.00008 -0.00026 -0.00018 2.04258 R16 2.04399 -0.00002 -0.00008 0.00013 0.00005 2.04403 R17 2.91353 -0.00249 -0.00205 -0.01216 -0.01421 2.89931 R18 2.68879 -0.00121 0.00420 0.00981 0.01400 2.70280 R19 2.07458 -0.00019 -0.00431 0.00719 0.00288 2.07746 R20 2.86980 -0.00110 0.00198 -0.01005 -0.00807 2.86174 R21 2.07056 0.00063 -0.00031 0.00268 0.00236 2.07293 R22 2.07128 -0.00023 -0.00058 0.00084 0.00027 2.07154 R23 2.29765 -0.00039 0.00001 -0.00075 -0.00074 2.29691 R24 2.85786 0.00013 -0.00078 0.00278 0.00201 2.85986 R25 2.05665 0.00009 -0.00006 0.00016 0.00010 2.05675 R26 2.06387 0.00046 0.00017 0.00019 0.00036 2.06423 R27 2.06901 -0.00048 -0.00002 -0.00061 -0.00063 2.06838 R28 1.83150 -0.00163 0.00060 -0.00135 -0.00076 1.83075 R29 1.82808 0.00003 0.00008 -0.00015 -0.00007 1.82801 A1 1.85167 -0.00003 0.00001 -0.00020 -0.00019 1.85148 A2 1.93868 -0.00002 0.00003 -0.00016 -0.00014 1.93854 A3 1.93883 0.00001 0.00005 -0.00013 -0.00007 1.93876 A4 1.91121 0.00001 -0.00002 0.00010 0.00009 1.91130 A5 1.91044 0.00000 -0.00003 0.00010 0.00008 1.91052 A6 1.91198 0.00002 -0.00005 0.00028 0.00023 1.91221 A7 2.06181 0.00004 -0.00016 0.00062 0.00046 2.06227 A8 1.99328 -0.00009 -0.00053 0.00111 0.00058 1.99386 A9 2.20166 0.00005 0.00018 -0.00044 -0.00026 2.20140 A10 2.08821 0.00004 0.00035 -0.00066 -0.00031 2.08790 A11 2.09212 0.00002 -0.00035 0.00060 0.00026 2.09238 A12 2.10067 0.00002 0.00013 -0.00013 0.00001 2.10068 A13 2.09036 -0.00004 0.00019 -0.00044 -0.00025 2.09011 A14 2.10788 -0.00010 -0.00071 0.00162 0.00091 2.10880 A15 2.05890 0.00021 -0.00068 0.00219 0.00151 2.06041 A16 2.11630 -0.00010 0.00142 -0.00389 -0.00247 2.11383 A17 2.07795 0.00021 0.00161 -0.00354 -0.00193 2.07603 A18 2.08635 -0.00021 -0.00167 0.00225 0.00059 2.08694 A19 2.11852 0.00000 0.00010 0.00122 0.00132 2.11984 A20 2.10453 -0.00008 -0.00111 0.00221 0.00110 2.10563 A21 2.08603 0.00016 -0.00011 0.00064 0.00053 2.08656 A22 2.09243 -0.00008 0.00119 -0.00280 -0.00161 2.09081 A23 2.09564 -0.00010 0.00016 -0.00017 -0.00001 2.09563 A24 2.10322 0.00008 0.00020 -0.00037 -0.00017 2.10305 A25 2.08430 0.00001 -0.00035 0.00052 0.00017 2.08447 A26 1.93524 0.00031 -0.00088 0.01175 0.01075 1.94599 A27 1.90721 0.00054 -0.00138 0.00635 0.00508 1.91229 A28 1.89024 -0.00010 -0.00438 0.01777 0.01315 1.90340 A29 1.93756 -0.00107 0.00524 -0.02691 -0.02166 1.91590 A30 1.87895 0.00056 -0.00638 0.02516 0.01844 1.89738 A31 1.91383 -0.00023 0.00752 -0.03356 -0.02597 1.88786 A32 2.00771 -0.00384 0.00631 -0.03322 -0.02699 1.98071 A33 1.91411 0.00050 -0.00690 0.02381 0.01703 1.93114 A34 1.92080 0.00148 -0.00051 0.00172 0.00093 1.92172 A35 1.87375 0.00245 -0.00045 0.01759 0.01727 1.89102 A36 1.89507 0.00026 0.00032 -0.00715 -0.00704 1.88803 A37 1.84492 -0.00059 0.00080 0.00000 0.00081 1.84573 A38 2.13366 -0.00228 0.00455 -0.01756 -0.01444 2.11922 A39 2.03399 0.00114 -0.00131 0.00999 0.00721 2.04120 A40 2.11039 0.00142 -0.00186 0.01542 0.01206 2.12245 A41 1.91916 0.00024 0.00035 -0.00115 -0.00081 1.91836 A42 1.94088 0.00111 0.00063 0.00290 0.00352 1.94440 A43 1.90655 -0.00152 -0.00159 -0.00036 -0.00195 1.90460 A44 1.92587 -0.00049 0.00029 -0.00157 -0.00128 1.92459 A45 1.90354 0.00044 0.00026 -0.00020 0.00006 1.90360 A46 1.86674 0.00019 0.00002 0.00039 0.00041 1.86715 A47 1.85522 -0.00097 -0.01506 0.02670 0.01164 1.86685 A48 1.88063 0.00012 0.00055 -0.00076 -0.00020 1.88042 D1 -3.13282 0.00001 0.00014 0.00014 0.00028 -3.13255 D2 -1.05726 -0.00000 0.00014 0.00005 0.00019 -1.05707 D3 1.07563 0.00001 0.00014 0.00020 0.00034 1.07597 D4 3.11627 -0.00001 -0.00004 -0.00003 -0.00007 3.11621 D5 -0.01698 -0.00000 0.00020 -0.00061 -0.00041 -0.01739 D6 -3.13454 0.00001 0.00148 -0.00306 -0.00158 -3.13612 D7 -0.00133 -0.00002 -0.00101 0.00207 0.00106 -0.00026 D8 -0.00069 0.00000 0.00126 -0.00252 -0.00126 -0.00196 D9 3.13252 -0.00002 -0.00124 0.00262 0.00138 3.13390 D10 3.13821 0.00003 0.00147 -0.00244 -0.00097 3.13724 D11 0.00372 -0.00001 -0.00059 0.00115 0.00056 0.00428 D12 0.00537 0.00003 0.00173 -0.00306 -0.00133 0.00404 D13 -3.12912 -0.00000 -0.00033 0.00053 0.00019 -3.12892 D14 -0.00654 -0.00004 -0.00380 0.00774 0.00394 -0.00260 D15 3.11948 0.00001 -0.00034 0.00143 0.00109 3.12057 D16 -3.13980 -0.00001 -0.00132 0.00263 0.00131 -3.13849 D17 -0.01378 0.00003 0.00214 -0.00368 -0.00154 -0.01532 D18 -0.01645 0.00002 0.00115 -0.00236 -0.00121 -0.01766 D19 3.11677 -0.00000 -0.00134 0.00278 0.00143 3.11820 D20 0.00897 0.00003 0.00333 -0.00730 -0.00397 0.00500 D21 -3.10425 0.00000 0.00155 -0.00460 -0.00305 -3.10730 D22 -3.11653 -0.00002 -0.00024 -0.00083 -0.00107 -3.11760 D23 0.05344 -0.00005 -0.00202 0.00187 -0.00015 0.05329 D24 -0.00423 0.00001 -0.00031 0.00165 0.00134 -0.00289 D25 3.11598 -0.00002 -0.00208 0.00434 0.00226 3.11824 D26 3.10844 0.00003 0.00148 -0.00108 0.00039 3.10883 D27 -0.05453 0.00000 -0.00029 0.00161 0.00131 -0.05322 D28 1.41697 0.00051 -0.00691 0.01587 0.00898 1.42596 D29 -2.72497 -0.00027 -0.00184 -0.00591 -0.00775 -2.73272 D30 -0.64096 -0.00030 0.00386 -0.03228 -0.02845 -0.66941 D31 -1.69556 0.00047 -0.00875 0.01871 0.00998 -1.68559 D32 0.44568 -0.00031 -0.00368 -0.00308 -0.00675 0.43893 D33 2.52968 -0.00033 0.00202 -0.02944 -0.02745 2.50223 D34 -0.00289 -0.00004 -0.00221 0.00349 0.00128 -0.00161 D35 3.13167 -0.00000 -0.00017 -0.00006 -0.00022 3.13145 D36 -3.12303 -0.00001 -0.00041 0.00075 0.00034 -3.12269 D37 0.01153 0.00002 0.00163 -0.00280 -0.00117 0.01036 D38 -3.13805 -0.00093 -0.00657 -0.02868 -0.03530 3.10984 D39 -1.02435 -0.00004 -0.00808 -0.01081 -0.01901 -1.04336 D40 0.99817 0.00038 -0.01133 0.00398 -0.00746 0.99071 D41 1.02159 -0.00109 -0.00782 -0.02639 -0.03417 0.98742 D42 3.13529 -0.00020 -0.00933 -0.00851 -0.01788 3.11741 D43 -1.12537 0.00022 -0.01258 0.00628 -0.00633 -1.13171 D44 -1.07325 -0.00053 -0.01607 0.01472 -0.00120 -1.07444 D45 1.04045 0.00036 -0.01758 0.03260 0.01510 1.05555 D46 3.06297 0.00078 -0.02082 0.04738 0.02664 3.08962 D47 3.08184 -0.00015 -0.00601 0.00825 0.00221 3.08405 D48 -1.06149 -0.00010 -0.00458 0.00958 0.00483 -1.05666 D49 1.01248 -0.00021 -0.00430 0.00273 -0.00137 1.01111 D50 -0.04543 0.00127 0.00609 0.01398 0.01923 -0.02620 D51 -3.07904 -0.00164 -0.04673 -0.06916 -0.11530 3.08885 D52 -2.18099 0.00135 0.01115 -0.00780 0.00265 -2.17833 D53 1.06860 -0.00156 -0.04167 -0.09094 -0.13188 0.93672 D54 2.11521 0.00067 0.01028 -0.01320 -0.00353 2.11168 D55 -0.91839 -0.00224 -0.04254 -0.09633 -0.13806 -1.05646 D56 -3.02464 0.00114 0.02933 0.02948 0.05950 -2.96514 D57 -0.88621 0.00144 0.03036 0.02865 0.05971 -0.82650 D58 1.17014 0.00139 0.02978 0.03064 0.06112 1.23126 D59 0.22340 -0.00148 -0.02255 -0.05030 -0.07354 0.14986 D60 2.36183 -0.00119 -0.02151 -0.05112 -0.07333 2.28850 D61 -1.86500 -0.00123 -0.02210 -0.04913 -0.07193 -1.93693 Item Value Threshold Converged? Maximum Force 0.003840 0.000450 NO RMS Force 0.000766 0.000300 NO Maximum Displacement 0.194609 0.001800 NO RMS Displacement 0.049245 0.001200 NO Predicted change in Energy=-8.752167D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.062206 0.102829 0.021425 2 8 0 -0.030600 -0.027542 1.436359 3 6 0 1.193203 -0.021825 2.060849 4 6 0 1.127061 -0.123082 3.459129 5 6 0 2.291558 -0.121828 4.206232 6 6 0 3.540652 -0.023766 3.585856 7 6 0 3.597718 0.079084 2.201182 8 6 0 2.427808 0.081187 1.438826 9 1 0 2.494604 0.171706 0.363036 10 1 0 4.557067 0.177279 1.713000 11 6 0 4.799925 -0.070105 4.428167 12 6 0 5.193789 -1.512596 4.771698 13 6 0 6.472365 -1.613647 5.576888 14 8 0 7.111919 -0.624640 5.877231 15 6 0 6.896733 -2.997245 6.019457 16 1 0 7.717221 -2.923550 6.730763 17 1 0 6.062618 -3.548361 6.459618 18 1 0 7.230583 -3.566431 5.146191 19 1 0 4.392420 -2.009240 5.332451 20 1 0 5.320938 -2.097417 3.853275 21 8 0 5.869490 0.569402 3.726240 22 1 0 6.637462 0.565314 4.316794 23 1 0 4.626412 0.480451 5.363763 24 1 0 2.205079 -0.181433 5.285643 25 8 0 -0.080317 -0.216130 4.087381 26 1 0 -0.769085 -0.179799 3.409129 27 1 0 -1.112950 0.083617 -0.259569 28 1 0 0.383554 1.049631 -0.296235 29 1 0 0.459575 -0.727997 -0.461970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421279 0.000000 3 C 2.398091 1.373940 0.000000 4 C 3.644612 2.332574 1.403501 0.000000 5 C 4.806588 3.615730 2.412271 1.383553 0.000000 6 C 5.069692 4.168235 2.799315 2.418955 1.398112 7 C 4.259923 3.709584 2.410720 2.779829 2.401384 8 C 2.865251 2.460813 1.386281 2.411492 2.778186 9 H 2.580449 2.751068 2.147945 3.397479 3.859734 10 H 4.919822 4.600562 3.387658 3.860586 3.382041 11 C 6.564266 5.682138 4.314507 3.798917 2.518697 12 C 7.266372 6.373703 5.057250 4.493535 3.267557 13 C 8.747004 7.870721 6.539570 5.939610 4.645790 14 O 9.289119 8.431692 7.068193 6.474357 5.126494 15 C 9.696065 8.821103 7.553407 6.935792 5.723936 16 H 10.709512 9.820707 8.531759 7.872510 6.607626 17 H 9.607028 8.646190 7.449619 6.715296 5.571335 18 H 9.639059 8.888833 7.650721 7.208038 6.094488 19 H 7.246483 6.218501 4.988806 4.210641 3.040446 20 H 6.964365 6.226139 4.955710 4.652091 3.633823 21 O 7.009162 6.356961 4.999074 4.800158 3.675566 22 H 7.971803 7.287759 5.922329 5.619075 4.401281 23 H 7.118027 6.113126 4.790454 4.029558 2.674726 24 H 5.738761 4.454091 3.383587 2.121717 1.084509 25 O 4.078487 2.658186 2.401341 1.364229 2.376723 26 H 3.472188 2.111956 2.386081 1.897652 3.163269 27 H 1.087838 2.014948 3.273195 4.346158 5.619277 28 H 1.093638 2.081756 2.712820 4.003850 5.028420 29 H 1.093709 2.081961 2.720571 4.023242 5.051308 6 7 8 9 10 6 C 0.000000 7 C 1.389661 0.000000 8 C 2.420573 1.396381 0.000000 9 H 3.393964 2.145745 1.081656 0.000000 10 H 2.140352 1.080886 2.148988 2.464993 0.000000 11 C 1.515719 2.535157 3.819160 4.679559 2.737208 12 C 2.521051 3.418836 4.615065 5.436798 3.552002 13 C 3.884183 4.745980 6.029466 6.796641 4.669626 14 O 4.285487 5.134021 6.491419 7.236029 4.950874 15 C 5.101693 5.909867 7.101423 7.836842 5.839282 16 H 5.978538 6.819327 8.062935 8.797971 6.691760 17 H 5.200153 6.112967 7.182883 7.983605 6.219120 18 H 5.347963 5.929635 7.079288 7.699464 5.740196 19 H 2.778167 3.846751 4.836310 5.749202 4.231831 20 H 2.746080 3.230488 4.352709 5.031784 3.215356 21 O 2.407290 2.779778 4.161224 4.781126 2.435026 22 H 3.235973 3.735275 5.122330 5.740245 3.355348 23 H 2.143377 3.349810 4.516459 5.444924 3.663985 24 H 2.167461 3.394291 3.862199 4.943743 4.292353 25 O 3.660594 4.144013 3.659773 4.544379 5.224729 26 H 4.316180 4.538184 3.764350 4.478158 5.601093 27 H 6.037784 5.314669 3.927025 3.661945 6.004074 28 H 5.117624 4.184483 2.850841 2.379479 4.713410 29 H 5.135550 4.194246 2.853375 2.373066 4.726464 11 12 13 14 15 11 C 0.000000 12 C 1.534250 0.000000 13 C 2.549341 1.514365 0.000000 14 O 2.784352 2.385350 1.215471 0.000000 15 C 3.936618 2.580912 1.513374 2.386585 0.000000 16 H 4.685586 3.492340 2.144047 2.525845 1.088387 17 H 4.221310 2.783573 2.165692 3.160435 1.092345 18 H 4.318328 2.916679 2.138635 3.033584 1.094541 19 H 2.178081 1.096946 2.131294 3.099932 2.778438 20 H 2.170703 1.096213 2.128535 3.077837 2.825804 21 O 1.430259 2.425751 2.924732 2.756107 4.362917 22 H 1.947487 2.570767 2.522492 2.018926 3.957034 23 H 1.099344 2.155155 2.799680 2.768144 4.204600 24 H 2.735120 3.311875 4.510630 4.962206 5.520770 25 O 4.894305 5.474057 6.863624 7.422850 7.755434 26 H 5.662538 6.260096 7.693744 8.270407 8.574181 27 H 7.547224 8.224141 9.720183 10.286419 10.633575 28 H 6.563391 7.442264 8.869061 9.283628 9.934116 29 H 6.571522 7.100679 8.567720 9.189659 9.412512 16 17 18 19 20 16 H 0.000000 17 H 1.789306 0.000000 18 H 1.777914 1.757714 0.000000 19 H 3.720959 2.535539 3.242638 0.000000 20 H 3.834659 3.073818 2.734297 1.748680 0.000000 21 O 4.964069 4.946173 4.579733 3.378024 2.725614 22 H 4.377819 4.673806 4.255703 3.563721 3.006364 23 H 4.796771 4.415304 4.817291 2.500859 3.067465 24 H 6.323866 5.253097 6.060804 2.850882 3.928263 25 O 8.667133 7.380171 8.111403 4.977030 5.724299 26 H 9.517290 8.205173 8.858970 5.804064 6.400226 27 H 11.656746 10.479863 10.590545 8.121567 7.941493 28 H 10.906307 9.951625 9.889885 7.557103 7.176356 29 H 10.451281 9.341142 9.238762 7.119281 6.643003 21 22 23 24 25 21 O 0.000000 22 H 0.968789 0.000000 23 H 2.057823 2.268847 0.000000 24 H 4.052579 4.598078 2.511383 0.000000 25 O 6.012295 6.766967 4.926223 2.580712 0.000000 26 H 6.688238 7.499066 5.776496 3.516669 0.967340 27 H 8.054634 9.013547 8.044851 6.467531 4.477964 28 H 6.819561 7.786268 7.096575 5.999236 4.586220 29 H 6.963586 7.916788 7.263748 6.031631 4.609782 26 27 28 29 26 H 0.000000 27 H 3.694181 0.000000 28 H 4.070601 1.781587 0.000000 29 H 4.098235 1.781157 1.786956 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 -4.791049 -0.928784 0.766845 2 8 0 -4.001895 0.167822 0.325569 3 6 0 -2.661901 -0.043710 0.107897 4 6 0 -1.968361 1.084707 -0.356311 5 6 0 -0.612845 1.000397 -0.620293 6 6 0 0.081378 -0.197799 -0.427678 7 6 0 -0.612927 -1.311429 0.029403 8 6 0 -1.981548 -1.236789 0.296204 9 1 0 -2.504443 -2.118163 0.642240 10 1 0 -0.090394 -2.248423 0.160999 11 6 0 1.574634 -0.246532 -0.683052 12 6 0 2.367795 0.290975 0.515241 13 6 0 3.868637 0.222299 0.325356 14 8 0 4.358985 -0.247787 -0.682586 15 6 0 4.726973 0.797362 1.431187 16 1 0 5.763855 0.852595 1.104981 17 1 0 4.373592 1.784450 1.737775 18 1 0 4.662632 0.147724 2.309738 19 1 0 2.093556 1.332183 0.724931 20 1 0 2.111466 -0.272295 1.420065 21 8 0 1.969520 -1.593019 -0.959959 22 1 0 2.915409 -1.572983 -1.168393 23 1 0 1.808246 0.367345 -1.564606 24 1 0 -0.110560 1.884812 -0.996696 25 8 0 -2.624852 2.263896 -0.555442 26 1 0 -3.557092 2.122365 -0.339467 27 1 0 -5.805796 -0.549390 0.865537 28 1 0 -4.775043 -1.743432 0.037367 29 1 0 -4.444221 -1.298261 1.736070 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4778348 0.2485520 0.2325855 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 976.7777432312 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= 8.76D-07 NBFU= 488 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262018/Gau-993564.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999991 0.004264 -0.000602 -0.000125 Ang= 0.49 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) = -728.716075533 A.U. after 12 cycles NFock= 12 Conv=0.60D-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 0.000023102 0.000001142 0.000063949 2 8 -0.000072733 -0.000037514 0.000131816 3 6 -0.000028926 0.000016785 -0.000008634 4 6 0.000336965 -0.000388874 -0.000087774 5 6 0.000755565 0.000452577 0.000436296 6 6 0.000475207 0.000158666 0.000076978 7 6 0.000459834 -0.000088680 0.000390872 8 6 0.000173128 0.000224469 0.000100890 9 1 0.000090938 -0.000036954 0.000042913 10 1 0.000230924 0.000106532 0.000009737 11 6 0.006096896 0.004601202 -0.001386252 12 6 -0.001101849 -0.001245063 -0.000616729 13 6 -0.003788150 -0.000806141 0.005860936 14 8 0.003854803 -0.001808475 0.000576218 15 6 0.001791277 0.001032156 -0.001311811 16 1 0.000136074 -0.000111372 0.000006543 17 1 -0.000208974 0.000620524 -0.000076512 18 1 -0.000021307 -0.000279789 -0.000008441 19 1 0.000610384 0.000121462 -0.000418100 20 1 -0.000509572 0.000453258 -0.000629225 21 8 -0.004115495 0.000065333 -0.003871394 22 1 -0.003066719 -0.000736134 0.001202248 23 1 -0.001715612 -0.002303827 -0.000625913 24 1 -0.000073275 -0.000060846 0.000059989 25 8 -0.000222464 0.000068699 0.000068166 26 1 -0.000117626 -0.000018874 0.000024690 27 1 0.000000654 -0.000002096 0.000004668 28 1 0.000007318 -0.000000008 -0.000004257 29 1 -0.000000366 0.000001842 -0.000011868 ------------------------------------------------------------------- Cartesian Forces: Max 0.006096896 RMS 0.001490581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007292293 RMS 0.001410472 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 DE= -5.53D-05 DEPred=-8.75D-04 R= 6.32D-02 Trust test= 6.32D-02 RLast= 2.95D-01 DXMaxT set to 3.57D-01 ITU= -1 0 0 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00362 0.00595 0.00615 0.00750 0.01416 Eigenvalues --- 0.01540 0.02041 0.02111 0.02140 0.02167 Eigenvalues --- 0.02173 0.02179 0.02187 0.02211 0.02229 Eigenvalues --- 0.02238 0.02717 0.03921 0.05221 0.05516 Eigenvalues --- 0.05841 0.05917 0.07181 0.07480 0.08971 Eigenvalues --- 0.09609 0.10108 0.10654 0.13256 0.15754 Eigenvalues --- 0.15977 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16190 0.16420 Eigenvalues --- 0.18626 0.19958 0.22396 0.23456 0.23639 Eigenvalues --- 0.24624 0.24776 0.24997 0.25000 0.25001 Eigenvalues --- 0.25006 0.26403 0.29497 0.30529 0.31240 Eigenvalues --- 0.33414 0.34000 0.34234 0.34320 0.34374 Eigenvalues --- 0.34385 0.34482 0.34995 0.35066 0.35475 Eigenvalues --- 0.35748 0.35822 0.37492 0.42237 0.42330 Eigenvalues --- 0.42729 0.45760 0.46793 0.47335 0.48070 Eigenvalues --- 0.50278 0.51956 0.52233 0.53925 0.56196 Eigenvalues --- 0.97244 RFO step: Lambda=-2.79145496D-04 EMin= 3.62148701D-03 Quartic linear search produced a step of -0.47732. Iteration 1 RMS(Cart)= 0.02929998 RMS(Int)= 0.00029399 Iteration 2 RMS(Cart)= 0.00062349 RMS(Int)= 0.00015934 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00015934 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68583 -0.00005 -0.00008 -0.00005 -0.00013 2.68570 R2 2.05572 -0.00000 0.00001 -0.00001 -0.00000 2.05572 R3 2.06668 0.00000 0.00002 0.00001 0.00003 2.06670 R4 2.06681 0.00000 0.00003 -0.00000 0.00002 2.06683 R5 2.59637 -0.00005 0.00021 -0.00015 0.00007 2.59644 R6 2.65223 0.00004 -0.00006 0.00017 0.00011 2.65234 R7 2.61969 0.00034 0.00019 0.00030 0.00050 2.62019 R8 2.61454 -0.00016 0.00025 -0.00034 -0.00009 2.61445 R9 2.57802 0.00034 0.00025 0.00024 0.00050 2.57851 R10 2.64205 -0.00059 -0.00048 -0.00072 -0.00119 2.64085 R11 2.04942 0.00007 0.00008 0.00010 0.00017 2.04960 R12 2.62608 -0.00071 -0.00048 -0.00063 -0.00111 2.62497 R13 2.86429 -0.00240 -0.00170 -0.00287 -0.00456 2.85973 R14 2.63878 -0.00018 0.00004 -0.00021 -0.00016 2.63861 R15 2.04258 0.00021 0.00009 0.00033 0.00042 2.04300 R16 2.04403 -0.00004 -0.00002 -0.00006 -0.00008 2.04395 R17 2.89931 0.00286 0.00678 -0.00021 0.00657 2.90589 R18 2.70280 -0.00436 -0.00668 -0.00242 -0.00910 2.69370 R19 2.07746 -0.00142 -0.00137 -0.00217 -0.00355 2.07391 R20 2.86174 0.00426 0.00385 0.00257 0.00642 2.86816 R21 2.07293 -0.00071 -0.00113 -0.00036 -0.00149 2.07144 R22 2.07154 0.00023 -0.00013 0.00007 -0.00006 2.07148 R23 2.29691 0.00070 0.00035 -0.00000 0.00035 2.29726 R24 2.85986 -0.00108 -0.00096 -0.00096 -0.00192 2.85794 R25 2.05675 0.00010 -0.00005 0.00012 0.00007 2.05683 R26 2.06423 -0.00018 -0.00017 0.00022 0.00004 2.06428 R27 2.06838 0.00015 0.00030 -0.00014 0.00016 2.06855 R28 1.83075 -0.00169 0.00036 -0.00230 -0.00194 1.82880 R29 1.82801 0.00007 0.00003 0.00008 0.00011 1.82812 A1 1.85148 -0.00001 0.00009 -0.00007 0.00002 1.85150 A2 1.93854 0.00000 0.00006 -0.00002 0.00005 1.93859 A3 1.93876 0.00002 0.00004 0.00007 0.00010 1.93886 A4 1.91130 0.00000 -0.00004 0.00002 -0.00002 1.91128 A5 1.91052 -0.00000 -0.00004 -0.00001 -0.00005 1.91047 A6 1.91221 -0.00001 -0.00011 0.00001 -0.00010 1.91211 A7 2.06227 -0.00006 -0.00022 -0.00007 -0.00028 2.06198 A8 1.99386 -0.00026 -0.00028 -0.00063 -0.00091 1.99296 A9 2.20140 0.00016 0.00013 0.00027 0.00040 2.20180 A10 2.08790 0.00010 0.00015 0.00036 0.00051 2.08840 A11 2.09238 -0.00013 -0.00012 -0.00010 -0.00022 2.09215 A12 2.10068 0.00006 -0.00000 0.00008 0.00007 2.10075 A13 2.09011 0.00007 0.00012 0.00001 0.00013 2.09024 A14 2.10880 -0.00037 -0.00044 -0.00088 -0.00132 2.10747 A15 2.06041 0.00011 -0.00072 0.00039 -0.00034 2.06007 A16 2.11383 0.00026 0.00118 0.00056 0.00173 2.11556 A17 2.07603 0.00094 0.00092 0.00170 0.00262 2.07865 A18 2.08694 -0.00058 -0.00028 -0.00133 -0.00161 2.08532 A19 2.11984 -0.00036 -0.00063 -0.00031 -0.00094 2.11890 A20 2.10563 -0.00045 -0.00053 -0.00092 -0.00145 2.10418 A21 2.08656 0.00011 -0.00025 0.00045 0.00020 2.08676 A22 2.09081 0.00034 0.00077 0.00045 0.00122 2.09203 A23 2.09563 -0.00008 0.00000 -0.00017 -0.00017 2.09546 A24 2.10305 0.00014 0.00008 0.00039 0.00047 2.10352 A25 2.08447 -0.00005 -0.00008 -0.00020 -0.00028 2.08419 A26 1.94599 -0.00101 -0.00513 -0.00289 -0.00802 1.93797 A27 1.91229 -0.00315 -0.00242 -0.00303 -0.00544 1.90685 A28 1.90340 0.00017 -0.00628 -0.00457 -0.01086 1.89254 A29 1.91590 0.00419 0.01034 0.00640 0.01672 1.93263 A30 1.89738 -0.00128 -0.00880 -0.00354 -0.01239 1.88499 A31 1.88786 0.00114 0.01240 0.00791 0.02029 1.90815 A32 1.98071 0.00729 0.01288 0.00168 0.01460 1.99531 A33 1.93114 -0.00170 -0.00813 -0.00197 -0.01014 1.92099 A34 1.92172 -0.00278 -0.00044 -0.00224 -0.00261 1.91911 A35 1.89102 -0.00311 -0.00824 0.00307 -0.00521 1.88582 A36 1.88803 -0.00110 0.00336 0.00007 0.00351 1.89154 A37 1.84573 0.00097 -0.00039 -0.00067 -0.00107 1.84466 A38 2.11922 0.00508 0.00689 0.00126 0.00919 2.12840 A39 2.04120 -0.00125 -0.00344 0.00036 -0.00205 2.03915 A40 2.12245 -0.00380 -0.00576 -0.00218 -0.00691 2.11554 A41 1.91836 0.00031 0.00038 0.00096 0.00134 1.91970 A42 1.94440 -0.00106 -0.00168 -0.00087 -0.00255 1.94185 A43 1.90460 0.00047 0.00093 -0.00088 0.00005 1.90465 A44 1.92459 0.00025 0.00061 -0.00017 0.00044 1.92503 A45 1.90360 -0.00013 -0.00003 0.00068 0.00065 1.90425 A46 1.86715 0.00019 -0.00020 0.00027 0.00008 1.86722 A47 1.86685 -0.00520 -0.00555 -0.01382 -0.01938 1.84748 A48 1.88042 0.00019 0.00010 0.00071 0.00081 1.88123 D1 -3.13255 0.00000 -0.00013 0.00023 0.00010 -3.13245 D2 -1.05707 0.00000 -0.00009 0.00021 0.00012 -1.05695 D3 1.07597 0.00000 -0.00016 0.00025 0.00009 1.07606 D4 3.11621 -0.00001 0.00003 -0.00038 -0.00035 3.11585 D5 -0.01739 -0.00000 0.00019 0.00007 0.00027 -0.01712 D6 -3.13612 0.00005 0.00075 0.00116 0.00191 -3.13420 D7 -0.00026 -0.00004 -0.00051 -0.00109 -0.00160 -0.00186 D8 -0.00196 0.00004 0.00060 0.00073 0.00134 -0.00062 D9 3.13390 -0.00005 -0.00066 -0.00152 -0.00217 3.13172 D10 3.13724 0.00006 0.00046 0.00171 0.00218 3.13942 D11 0.00428 -0.00002 -0.00027 -0.00052 -0.00078 0.00350 D12 0.00404 0.00007 0.00063 0.00220 0.00283 0.00687 D13 -3.12892 -0.00000 -0.00009 -0.00004 -0.00013 -3.12905 D14 -0.00260 -0.00014 -0.00188 -0.00373 -0.00561 -0.00821 D15 3.12057 -0.00001 -0.00052 -0.00025 -0.00077 3.11980 D16 -3.13849 -0.00006 -0.00062 -0.00149 -0.00212 -3.14061 D17 -0.01532 0.00008 0.00073 0.00199 0.00273 -0.01260 D18 -0.01766 0.00005 0.00058 0.00141 0.00199 -0.01567 D19 3.11820 -0.00003 -0.00068 -0.00084 -0.00152 3.11668 D20 0.00500 0.00013 0.00189 0.00374 0.00563 0.01064 D21 -3.10730 0.00011 0.00146 0.00143 0.00289 -3.10441 D22 -3.11760 -0.00000 0.00051 0.00015 0.00066 -3.11694 D23 0.05329 -0.00002 0.00007 -0.00216 -0.00209 0.05120 D24 -0.00289 -0.00002 -0.00064 -0.00077 -0.00141 -0.00430 D25 3.11824 -0.00008 -0.00108 -0.00225 -0.00333 3.11491 D26 3.10883 -0.00000 -0.00019 0.00157 0.00138 3.11021 D27 -0.05322 -0.00006 -0.00063 0.00009 -0.00054 -0.05376 D28 1.42596 -0.00157 -0.00429 -0.01039 -0.01468 1.41128 D29 -2.73272 0.00090 0.00370 -0.00630 -0.00260 -2.73532 D30 -0.66941 0.00055 0.01358 -0.00118 0.01239 -0.65702 D31 -1.68559 -0.00161 -0.00476 -0.01279 -0.01755 -1.70314 D32 0.43893 0.00085 0.00322 -0.00870 -0.00548 0.43345 D33 2.50223 0.00050 0.01310 -0.00359 0.00951 2.51175 D34 -0.00161 -0.00008 -0.00061 -0.00218 -0.00280 -0.00441 D35 3.13145 -0.00001 0.00011 0.00003 0.00014 3.13158 D36 -3.12269 -0.00002 -0.00016 -0.00070 -0.00086 -3.12356 D37 0.01036 0.00005 0.00056 0.00151 0.00207 0.01243 D38 3.10984 0.00084 0.01685 0.02060 0.03742 -3.13592 D39 -1.04336 0.00074 0.00907 0.02432 0.03339 -1.00997 D40 0.99071 -0.00076 0.00356 0.02098 0.02455 1.01526 D41 0.98742 0.00263 0.01631 0.02197 0.03827 1.02569 D42 3.11741 0.00253 0.00854 0.02570 0.03424 -3.13154 D43 -1.13171 0.00103 0.00302 0.02235 0.02539 -1.10631 D44 -1.07444 -0.00041 0.00057 0.01081 0.01137 -1.06307 D45 1.05555 -0.00051 -0.00721 0.01454 0.00733 1.06288 D46 3.08962 -0.00201 -0.01272 0.01119 -0.00151 3.08811 D47 3.08405 -0.00050 -0.00106 -0.00688 -0.00794 3.07611 D48 -1.05666 -0.00109 -0.00231 -0.00829 -0.01063 -1.06729 D49 1.01111 0.00042 0.00065 -0.00428 -0.00358 1.00753 D50 -0.02620 -0.00057 -0.00918 -0.03241 -0.04140 -0.06760 D51 3.08885 0.00061 0.05503 -0.05567 -0.00076 3.08809 D52 -2.17833 -0.00107 -0.00127 -0.03328 -0.03440 -2.21273 D53 0.93672 0.00011 0.06295 -0.05654 0.00624 0.94296 D54 2.11168 -0.00006 0.00169 -0.03410 -0.03228 2.07940 D55 -1.05646 0.00112 0.06590 -0.05736 0.00836 -1.04809 D56 -2.96514 -0.00060 -0.02840 0.00562 -0.02295 -2.98809 D57 -0.82650 -0.00079 -0.02850 0.00547 -0.02319 -0.84969 D58 1.23126 -0.00091 -0.02917 0.00474 -0.02460 1.20666 D59 0.14986 0.00073 0.03510 -0.01763 0.01763 0.16749 D60 2.28850 0.00054 0.03500 -0.01778 0.01739 2.30588 D61 -1.93693 0.00042 0.03433 -0.01851 0.01598 -1.92095 Item Value Threshold Converged? Maximum Force 0.007292 0.000450 NO RMS Force 0.001410 0.000300 NO Maximum Displacement 0.101915 0.001800 NO RMS Displacement 0.029482 0.001200 NO Predicted change in Energy=-5.299799D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.068597 0.092944 0.034189 2 8 0 -0.026419 -0.045243 1.448037 3 6 0 1.201368 -0.028141 2.064521 4 6 0 1.144451 -0.137918 3.462622 5 6 0 2.313099 -0.124470 4.203007 6 6 0 3.556061 -0.012314 3.574186 7 6 0 3.605468 0.098981 2.190459 8 6 0 2.430937 0.093894 1.435419 9 1 0 2.490436 0.191036 0.359823 10 1 0 4.561433 0.211116 1.698165 11 6 0 4.818477 -0.049293 4.407867 12 6 0 5.207626 -1.495550 4.756453 13 6 0 6.463035 -1.618999 5.600441 14 8 0 7.132644 -0.650510 5.902890 15 6 0 6.858208 -3.012141 6.036582 16 1 0 7.673142 -2.959647 6.756162 17 1 0 6.008687 -3.549068 6.464708 18 1 0 7.188558 -3.581609 5.162062 19 1 0 4.387777 -1.986597 5.293371 20 1 0 5.350281 -2.076384 3.837814 21 8 0 5.870354 0.598917 3.697046 22 1 0 6.631471 0.600603 4.294759 23 1 0 4.630201 0.486956 5.346708 24 1 0 2.233322 -0.190422 5.282657 25 8 0 -0.058387 -0.247105 4.097519 26 1 0 -0.752005 -0.216065 3.423878 27 1 0 -1.120792 0.062621 -0.240323 28 1 0 0.363662 1.046905 -0.280749 29 1 0 0.460098 -0.728631 -0.457466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421211 0.000000 3 C 2.397858 1.373975 0.000000 4 C 3.644028 2.331970 1.403559 0.000000 5 C 4.806120 3.615174 2.412125 1.383506 0.000000 6 C 5.067623 4.166024 2.797126 2.417454 1.397480 7 C 4.260081 3.709798 2.410751 2.780490 2.402186 8 C 2.865505 2.461325 1.386544 2.412123 2.778689 9 H 2.581532 2.752198 2.148425 3.398124 3.860189 10 H 4.921378 4.601812 3.388436 3.861464 3.382582 11 C 6.559938 5.677467 4.309895 3.794708 2.514864 12 C 7.256833 6.359579 5.044789 4.475104 3.250300 13 C 8.750778 7.863344 6.535954 5.920406 4.626922 14 O 9.319455 8.453653 7.092281 6.486610 5.137542 15 C 9.677339 8.789500 7.528702 6.894450 5.688467 16 H 10.697558 9.795570 8.514052 7.837944 6.579277 17 H 9.568135 8.594550 7.407354 6.656520 5.522729 18 H 9.615806 8.851880 7.620259 7.160890 6.053239 19 H 7.200192 6.167705 4.941075 4.157935 2.993443 20 H 6.966907 6.224587 4.955134 4.646228 3.628748 21 O 6.995975 6.343888 4.985757 4.788741 3.665153 22 H 7.956198 7.269694 5.903838 5.598684 4.379782 23 H 7.103295 6.096473 4.774408 4.011321 2.655345 24 H 5.738079 4.453294 3.383440 2.121538 1.084600 25 O 4.077548 2.657354 2.401668 1.364491 2.376997 26 H 3.471675 2.111778 2.387223 1.898461 3.163905 27 H 1.087838 2.014906 3.273068 4.345497 5.618700 28 H 1.093652 2.081742 2.712520 4.003282 5.027573 29 H 1.093722 2.081984 2.720402 4.022981 5.051597 6 7 8 9 10 6 C 0.000000 7 C 1.389074 0.000000 8 C 2.418988 1.396293 0.000000 9 H 3.392497 2.145460 1.081611 0.000000 10 H 2.140128 1.081109 2.149835 2.465885 0.000000 11 C 1.513304 2.531852 3.815272 4.675917 2.734296 12 C 2.515038 3.419614 4.611464 5.436731 3.561376 13 C 3.890713 4.769184 6.044768 6.820692 4.710963 14 O 4.315334 5.175408 6.528283 7.279003 5.003323 15 C 5.095737 5.920477 7.100625 7.846232 5.872514 16 H 5.980142 6.837164 8.069394 8.814783 6.731999 17 H 5.184509 6.111704 7.166953 7.977223 6.241271 18 H 5.334441 5.934282 7.073341 7.704979 5.769328 19 H 2.746843 3.819647 4.800152 5.716807 4.217299 20 H 2.747565 3.238883 4.359378 5.041461 3.230022 21 O 2.396800 2.765763 4.147239 4.767313 2.420577 22 H 3.217615 3.719730 5.106571 5.727097 3.343510 23 H 2.131873 3.341033 4.504380 5.434628 3.659601 24 H 2.168003 3.395324 3.862788 4.944281 4.293008 25 O 3.659678 4.144936 3.660573 4.545200 5.225860 26 H 4.315500 4.539620 3.765789 4.479686 5.602963 27 H 6.035648 5.314843 3.927323 3.663008 6.005619 28 H 5.116041 4.185061 2.850805 2.380338 4.715498 29 H 5.133450 4.194020 2.853729 2.374030 4.727665 11 12 13 14 15 11 C 0.000000 12 C 1.537728 0.000000 13 C 2.567251 1.517763 0.000000 14 O 2.819915 2.394599 1.215658 0.000000 15 C 3.948630 2.581317 1.512358 2.381279 0.000000 16 H 4.704653 3.495881 2.144152 2.520382 1.088425 17 H 4.230322 2.788686 2.162997 3.159202 1.092368 18 H 4.320110 2.905211 2.137849 3.023788 1.094627 19 H 2.173192 1.096157 2.129815 3.113027 2.776172 20 H 2.171837 1.096183 2.134074 3.078063 2.825608 21 O 1.425443 2.438922 2.982169 2.831994 4.414637 22 H 1.929276 2.575724 2.580661 2.098224 4.017123 23 H 1.097466 2.147592 2.803338 2.804530 4.205190 24 H 2.732801 3.290400 4.475744 4.959811 5.469924 25 O 4.890731 5.451945 6.831531 7.425162 7.697056 26 H 5.659180 6.239395 7.665667 8.276590 8.518193 27 H 7.542752 8.212463 9.718888 10.313429 10.607457 28 H 6.559737 7.436496 8.882442 9.324040 9.927922 29 H 6.567225 7.093105 8.574744 9.218628 9.398026 16 17 18 19 20 16 H 0.000000 17 H 1.789629 0.000000 18 H 1.778430 1.757851 0.000000 19 H 3.725615 2.537853 3.225784 0.000000 20 H 3.833091 3.082672 2.720036 1.747319 0.000000 21 O 5.027088 4.988474 4.621767 3.381001 2.729016 22 H 4.451850 4.724015 4.307373 3.567211 3.002750 23 H 4.808858 4.409041 4.809626 2.485976 3.060390 24 H 6.279447 5.189521 6.005752 2.805002 3.919166 25 O 8.614105 7.301776 8.048005 4.921816 5.715541 26 H 9.466491 8.127885 8.797768 5.748665 6.392967 27 H 11.636932 10.432220 10.559900 8.072509 7.942376 28 H 10.908669 9.924236 9.880615 7.514416 7.182191 29 H 10.442312 9.309039 9.219044 7.076813 6.646786 21 22 23 24 25 21 O 0.000000 22 H 0.967762 0.000000 23 H 2.066856 2.263757 0.000000 24 H 4.045394 4.576612 2.491580 0.000000 25 O 6.002175 6.746238 4.907360 2.580639 0.000000 26 H 6.677908 7.479379 5.758442 3.516802 0.967399 27 H 8.041555 8.997443 8.029252 6.466639 4.476775 28 H 6.807878 7.773023 7.084149 5.998174 4.584956 29 H 6.949333 7.901668 7.249541 6.031833 4.609619 26 27 28 29 26 H 0.000000 27 H 3.693243 0.000000 28 H 4.069898 1.781587 0.000000 29 H 4.098384 1.781135 1.786912 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 -4.795507 -0.881306 0.787224 2 8 0 -3.994271 0.197356 0.324247 3 6 0 -2.657384 -0.034609 0.108065 4 6 0 -1.952179 1.077022 -0.378699 5 6 0 -0.598858 0.971452 -0.646029 6 6 0 0.080978 -0.229862 -0.427812 7 6 0 -0.623243 -1.327187 0.051225 8 6 0 -1.990758 -1.232330 0.316816 9 1 0 -2.522778 -2.100988 0.680508 10 1 0 -0.110038 -2.267146 0.199193 11 6 0 1.570805 -0.299633 -0.684003 12 6 0 2.362338 0.278387 0.500893 13 6 0 3.868880 0.252207 0.318546 14 8 0 4.390220 -0.254657 -0.655681 15 6 0 4.700636 0.872283 1.418961 16 1 0 5.742039 0.933808 1.108535 17 1 0 4.326363 1.862586 1.688197 18 1 0 4.630427 0.249124 2.316153 19 1 0 2.060430 1.316039 0.684440 20 1 0 2.115685 -0.268809 1.418147 21 8 0 1.943082 -1.654007 -0.926840 22 1 0 2.886243 -1.634277 -1.142761 23 1 0 1.799024 0.304504 -1.571339 24 1 0 -0.087717 1.842866 -1.040656 25 8 0 -2.596157 2.259403 -0.600292 26 1 0 -3.529513 2.133513 -0.379248 27 1 0 -5.805455 -0.488048 0.880733 28 1 0 -4.790747 -1.709512 0.072992 29 1 0 -4.451190 -1.236970 1.762507 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4624980 0.2492339 0.2327619 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 976.3468853798 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= 1.48D-06 NBF= 489 NBsUse= 488 1.00D-06 EigRej= 8.62D-07 NBFU= 488 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262018/Gau-993564.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999904 0.013845 0.000573 0.000957 Ang= 1.59 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) = -728.716606439 A.U. after 12 cycles NFock= 12 Conv=0.54D-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 -0.000001552 0.000005308 0.000006828 2 8 0.000003625 -0.000013798 0.000011500 3 6 -0.000009285 0.000023521 -0.000071494 4 6 0.000090722 0.000016954 0.000063296 5 6 -0.000123715 -0.000069635 -0.000031235 6 6 -0.000170948 0.000113450 -0.000159421 7 6 0.000088422 0.000065332 0.000139807 8 6 -0.000078767 -0.000028805 -0.000012076 9 1 0.000001094 -0.000000919 0.000000341 10 1 -0.000020459 -0.000011075 -0.000002524 11 6 0.001698641 0.000758842 -0.000939957 12 6 -0.000672727 0.000000849 0.000668953 13 6 -0.000145034 -0.000239373 0.000444150 14 8 0.000185582 0.000035148 -0.000239527 15 6 0.000233022 0.000247511 -0.000135445 16 1 0.000030614 -0.000020997 -0.000024528 17 1 -0.000012073 0.000116546 0.000086014 18 1 -0.000105059 -0.000065863 -0.000001521 19 1 0.000110949 -0.000139261 -0.000440928 20 1 0.000227802 0.000224553 -0.000288082 21 8 -0.001378276 -0.001108531 0.000758752 22 1 -0.000013968 0.000071819 0.000175552 23 1 0.000057485 0.000021619 -0.000006891 24 1 0.000042445 -0.000002009 0.000002312 25 8 -0.000050597 0.000004511 -0.000006794 26 1 0.000007693 -0.000005104 0.000004395 27 1 -0.000001167 0.000000332 -0.000002147 28 1 0.000002303 -0.000000719 -0.000000375 29 1 0.000003227 -0.000000207 0.000001048 ------------------------------------------------------------------- Cartesian Forces: Max 0.001698641 RMS 0.000340600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001964573 RMS 0.000194914 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 Update second derivatives using D2CorX and points 6 7 8 9 DE= -5.31D-04 DEPred=-5.30D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.28D-01 DXNew= 6.0000D-01 3.8524D-01 Trust test= 1.00D+00 RLast= 1.28D-01 DXMaxT set to 3.85D-01 ITU= 1 -1 0 0 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00304 0.00591 0.00610 0.00771 0.01416 Eigenvalues --- 0.01542 0.02041 0.02111 0.02141 0.02167 Eigenvalues --- 0.02173 0.02180 0.02187 0.02212 0.02229 Eigenvalues --- 0.02238 0.02831 0.03902 0.05156 0.05451 Eigenvalues --- 0.05839 0.05912 0.07192 0.07477 0.08898 Eigenvalues --- 0.09709 0.10108 0.10654 0.13346 0.15912 Eigenvalues --- 0.15978 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16240 0.16505 Eigenvalues --- 0.18650 0.20111 0.22395 0.23476 0.23810 Eigenvalues --- 0.24619 0.24838 0.24980 0.24999 0.25001 Eigenvalues --- 0.25002 0.26866 0.29599 0.30729 0.31241 Eigenvalues --- 0.33616 0.34009 0.34256 0.34320 0.34374 Eigenvalues --- 0.34385 0.34488 0.34998 0.35066 0.35479 Eigenvalues --- 0.35748 0.35822 0.39821 0.42275 0.42330 Eigenvalues --- 0.42758 0.45804 0.46791 0.47336 0.48059 Eigenvalues --- 0.50271 0.51526 0.52223 0.53922 0.54148 Eigenvalues --- 0.97247 RFO step: Lambda=-7.07406396D-05 EMin= 3.03895027D-03 Quartic linear search produced a step of 0.03754. Iteration 1 RMS(Cart)= 0.02192279 RMS(Int)= 0.00018795 Iteration 2 RMS(Cart)= 0.00029199 RMS(Int)= 0.00000469 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000469 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68570 -0.00000 -0.00000 -0.00003 -0.00003 2.68567 R2 2.05572 0.00000 -0.00000 0.00000 0.00000 2.05572 R3 2.06670 0.00000 0.00000 0.00000 0.00000 2.06671 R4 2.06683 0.00000 0.00000 0.00000 0.00000 2.06684 R5 2.59644 -0.00001 0.00000 -0.00006 -0.00006 2.59638 R6 2.65234 0.00003 0.00000 0.00013 0.00013 2.65247 R7 2.62019 -0.00002 0.00002 -0.00004 -0.00002 2.62017 R8 2.61445 -0.00005 -0.00000 -0.00020 -0.00020 2.61425 R9 2.57851 0.00004 0.00002 0.00009 0.00011 2.57862 R10 2.64085 0.00005 -0.00004 0.00004 -0.00001 2.64085 R11 2.04960 -0.00000 0.00001 0.00000 0.00001 2.04960 R12 2.62497 -0.00010 -0.00004 -0.00029 -0.00033 2.62464 R13 2.85973 0.00021 -0.00017 0.00111 0.00094 2.86067 R14 2.63861 0.00008 -0.00001 0.00018 0.00018 2.63879 R15 2.04300 -0.00002 0.00002 0.00000 0.00002 2.04302 R16 2.04395 -0.00000 -0.00000 -0.00001 -0.00001 2.04394 R17 2.90589 -0.00017 0.00025 -0.00056 -0.00031 2.90557 R18 2.69370 -0.00196 -0.00034 -0.00414 -0.00448 2.68922 R19 2.07391 -0.00001 -0.00013 0.00017 0.00004 2.07395 R20 2.86816 0.00022 0.00024 0.00086 0.00110 2.86926 R21 2.07144 -0.00024 -0.00006 -0.00076 -0.00081 2.07062 R22 2.07148 0.00015 -0.00000 0.00054 0.00053 2.07202 R23 2.29726 0.00007 0.00001 0.00009 0.00010 2.29736 R24 2.85794 -0.00024 -0.00007 -0.00096 -0.00103 2.85691 R25 2.05683 0.00001 0.00000 0.00005 0.00005 2.05688 R26 2.06428 -0.00001 0.00000 0.00003 0.00003 2.06431 R27 2.06855 0.00000 0.00001 -0.00006 -0.00006 2.06849 R28 1.82880 0.00010 -0.00007 -0.00020 -0.00027 1.82854 R29 1.82812 -0.00001 0.00000 -0.00001 -0.00001 1.82811 A1 1.85150 0.00000 0.00000 0.00003 0.00003 1.85153 A2 1.93859 -0.00000 0.00000 -0.00001 -0.00001 1.93858 A3 1.93886 -0.00000 0.00000 -0.00003 -0.00002 1.93884 A4 1.91128 0.00000 -0.00000 0.00002 0.00002 1.91129 A5 1.91047 0.00000 -0.00000 0.00002 0.00001 1.91048 A6 1.91211 -0.00000 -0.00000 -0.00002 -0.00003 1.91208 A7 2.06198 -0.00002 -0.00001 -0.00007 -0.00008 2.06190 A8 1.99296 -0.00000 -0.00003 -0.00006 -0.00010 1.99286 A9 2.20180 0.00002 0.00001 0.00010 0.00011 2.20191 A10 2.08840 -0.00002 0.00002 -0.00003 -0.00001 2.08839 A11 2.09215 -0.00000 -0.00001 0.00000 -0.00001 2.09215 A12 2.10075 -0.00003 0.00000 -0.00014 -0.00014 2.10062 A13 2.09024 0.00003 0.00000 0.00014 0.00014 2.09038 A14 2.10747 0.00001 -0.00005 -0.00002 -0.00007 2.10740 A15 2.06007 0.00004 -0.00001 0.00046 0.00044 2.06052 A16 2.11556 -0.00005 0.00007 -0.00043 -0.00037 2.11519 A17 2.07865 0.00000 0.00010 0.00013 0.00023 2.07888 A18 2.08532 -0.00002 -0.00006 -0.00007 -0.00013 2.08519 A19 2.11890 0.00001 -0.00004 -0.00005 -0.00009 2.11881 A20 2.10418 -0.00001 -0.00005 -0.00008 -0.00014 2.10405 A21 2.08676 0.00002 0.00001 0.00024 0.00024 2.08700 A22 2.09203 -0.00001 0.00005 -0.00015 -0.00010 2.09193 A23 2.09546 0.00001 -0.00001 0.00000 -0.00000 2.09545 A24 2.10352 -0.00000 0.00002 0.00003 0.00005 2.10357 A25 2.08419 -0.00001 -0.00001 -0.00003 -0.00004 2.08415 A26 1.93797 0.00018 -0.00030 0.00058 0.00028 1.93825 A27 1.90685 0.00007 -0.00020 0.00079 0.00059 1.90744 A28 1.89254 -0.00009 -0.00041 -0.00110 -0.00152 1.89102 A29 1.93263 -0.00023 0.00063 -0.00088 -0.00025 1.93238 A30 1.88499 0.00002 -0.00047 -0.00037 -0.00084 1.88415 A31 1.90815 0.00005 0.00076 0.00097 0.00173 1.90988 A32 1.99531 -0.00038 0.00055 -0.00324 -0.00271 1.99260 A33 1.92099 0.00019 -0.00038 0.00420 0.00382 1.92481 A34 1.91911 -0.00010 -0.00010 -0.00425 -0.00437 1.91474 A35 1.88582 0.00029 -0.00020 0.00650 0.00631 1.89212 A36 1.89154 0.00007 0.00013 -0.00303 -0.00292 1.88861 A37 1.84466 -0.00005 -0.00004 0.00014 0.00011 1.84477 A38 2.12840 -0.00016 0.00034 -0.00132 -0.00100 2.12741 A39 2.03915 0.00027 -0.00008 0.00168 0.00158 2.04073 A40 2.11554 -0.00011 -0.00026 -0.00042 -0.00070 2.11485 A41 1.91970 0.00005 0.00005 0.00058 0.00063 1.92033 A42 1.94185 -0.00016 -0.00010 -0.00129 -0.00139 1.94046 A43 1.90465 0.00008 0.00000 0.00036 0.00036 1.90502 A44 1.92503 0.00001 0.00002 -0.00042 -0.00040 1.92463 A45 1.90425 0.00001 0.00002 0.00067 0.00069 1.90495 A46 1.86722 0.00002 0.00000 0.00013 0.00014 1.86736 A47 1.84748 -0.00017 -0.00073 -0.00157 -0.00230 1.84518 A48 1.88123 -0.00000 0.00003 0.00005 0.00008 1.88131 D1 -3.13245 0.00000 0.00000 0.00006 0.00006 -3.13239 D2 -1.05695 0.00000 0.00000 0.00009 0.00009 -1.05686 D3 1.07606 -0.00000 0.00000 0.00003 0.00004 1.07610 D4 3.11585 -0.00000 -0.00001 -0.00021 -0.00022 3.11563 D5 -0.01712 -0.00001 0.00001 -0.00040 -0.00039 -0.01751 D6 -3.13420 -0.00001 0.00007 -0.00024 -0.00016 -3.13437 D7 -0.00186 -0.00000 -0.00006 -0.00027 -0.00033 -0.00220 D8 -0.00062 -0.00000 0.00005 -0.00006 -0.00001 -0.00063 D9 3.13172 0.00000 -0.00008 -0.00010 -0.00018 3.13154 D10 3.13942 -0.00000 0.00008 0.00008 0.00016 3.13958 D11 0.00350 0.00000 -0.00003 0.00005 0.00002 0.00352 D12 0.00687 -0.00001 0.00011 -0.00012 -0.00001 0.00686 D13 -3.12905 -0.00000 -0.00000 -0.00014 -0.00015 -3.12920 D14 -0.00821 0.00001 -0.00021 0.00008 -0.00013 -0.00834 D15 3.11980 0.00000 -0.00003 0.00020 0.00017 3.11997 D16 -3.14061 0.00001 -0.00008 0.00012 0.00004 -3.14057 D17 -0.01260 -0.00000 0.00010 0.00024 0.00034 -0.01226 D18 -0.01567 0.00000 0.00007 0.00029 0.00036 -0.01531 D19 3.11668 0.00001 -0.00006 0.00025 0.00019 3.11687 D20 0.01064 -0.00001 0.00021 0.00008 0.00029 0.01093 D21 -3.10441 -0.00001 0.00011 -0.00037 -0.00026 -3.10467 D22 -3.11694 -0.00000 0.00002 -0.00005 -0.00002 -3.11696 D23 0.05120 -0.00000 -0.00008 -0.00049 -0.00057 0.05063 D24 -0.00430 -0.00000 -0.00005 -0.00026 -0.00031 -0.00462 D25 3.11491 0.00001 -0.00013 0.00006 -0.00007 3.11485 D26 3.11021 -0.00000 0.00005 0.00019 0.00025 3.11046 D27 -0.05376 0.00001 -0.00002 0.00051 0.00049 -0.05326 D28 1.41128 0.00003 -0.00055 -0.00766 -0.00821 1.40306 D29 -2.73532 -0.00008 -0.00010 -0.00785 -0.00794 -2.74326 D30 -0.65702 -0.00004 0.00047 -0.00687 -0.00641 -0.66343 D31 -1.70314 0.00003 -0.00066 -0.00812 -0.00878 -1.71192 D32 0.43345 -0.00008 -0.00021 -0.00831 -0.00851 0.42494 D33 2.51175 -0.00004 0.00036 -0.00733 -0.00698 2.50477 D34 -0.00441 0.00001 -0.00010 0.00028 0.00018 -0.00423 D35 3.13158 0.00001 0.00001 0.00031 0.00031 3.13189 D36 -3.12356 0.00000 -0.00003 -0.00004 -0.00007 -3.12363 D37 0.01243 -0.00000 0.00008 -0.00002 0.00006 0.01249 D38 -3.13592 -0.00013 0.00141 0.01181 0.01322 -3.12270 D39 -1.00997 0.00012 0.00125 0.02120 0.02245 -0.98752 D40 1.01526 0.00012 0.00092 0.02133 0.02224 1.03750 D41 1.02569 -0.00019 0.00144 0.01101 0.01245 1.03815 D42 -3.13154 0.00007 0.00129 0.02040 0.02168 -3.10986 D43 -1.10631 0.00007 0.00095 0.02053 0.02148 -1.08484 D44 -1.06307 -0.00012 0.00043 0.01058 0.01101 -1.05206 D45 1.06288 0.00013 0.00028 0.01996 0.02024 1.08312 D46 3.08811 0.00013 -0.00006 0.02010 0.02004 3.10815 D47 3.07611 -0.00013 -0.00030 -0.00253 -0.00283 3.07329 D48 -1.06729 -0.00001 -0.00040 -0.00184 -0.00224 -1.06953 D49 1.00753 -0.00009 -0.00013 -0.00222 -0.00235 1.00517 D50 -0.06760 -0.00002 -0.00155 -0.03485 -0.03641 -0.10401 D51 3.08809 0.00013 -0.00003 -0.02913 -0.02916 3.05893 D52 -2.21273 -0.00023 -0.00129 -0.04294 -0.04424 -2.25697 D53 0.94296 -0.00007 0.00023 -0.03723 -0.03699 0.90597 D54 2.07940 -0.00036 -0.00121 -0.04488 -0.04609 2.03331 D55 -1.04809 -0.00020 0.00031 -0.03917 -0.03884 -1.08694 D56 -2.98809 -0.00011 -0.00086 -0.01960 -0.02045 -3.00854 D57 -0.84969 -0.00018 -0.00087 -0.02061 -0.02147 -0.87117 D58 1.20666 -0.00020 -0.00092 -0.02099 -0.02191 1.18475 D59 0.16749 0.00004 0.00066 -0.01392 -0.01326 0.15423 D60 2.30588 -0.00003 0.00065 -0.01493 -0.01428 2.29161 D61 -1.92095 -0.00005 0.00060 -0.01531 -0.01471 -1.93566 Item Value Threshold Converged? Maximum Force 0.001965 0.000450 NO RMS Force 0.000195 0.000300 YES Maximum Displacement 0.102164 0.001800 NO RMS Displacement 0.021928 0.001200 NO Predicted change in Energy=-3.533244D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.075216 0.103833 0.038703 2 8 0 -0.028272 -0.047320 1.451057 3 6 0 1.201185 -0.029412 2.064117 4 6 0 1.148798 -0.152260 3.461377 5 6 0 2.319379 -0.139657 4.198517 6 6 0 3.559920 -0.015605 3.567165 7 6 0 3.605024 0.108777 2.184580 8 6 0 2.428326 0.104612 1.432742 9 1 0 2.484344 0.211748 0.357913 10 1 0 4.558978 0.230202 1.690567 11 6 0 4.825229 -0.053486 4.397318 12 6 0 5.216541 -1.499895 4.742104 13 6 0 6.465226 -1.618924 5.597672 14 8 0 7.146114 -0.651668 5.878320 15 6 0 6.844696 -3.005419 6.065868 16 1 0 7.669037 -2.947048 6.774237 17 1 0 5.991907 -3.516236 6.518771 18 1 0 7.154475 -3.603514 5.203046 19 1 0 4.392643 -2.003028 5.260432 20 1 0 5.378072 -2.069251 3.819078 21 8 0 5.873319 0.595804 3.686639 22 1 0 6.633795 0.597732 4.284936 23 1 0 4.637279 0.479537 5.338082 24 1 0 2.243503 -0.216020 5.277765 25 8 0 -0.051814 -0.273140 4.098491 26 1 0 -0.747439 -0.239663 3.427047 27 1 0 -1.128013 0.070530 -0.233153 28 1 0 0.351161 1.062949 -0.268507 29 1 0 0.456400 -0.710315 -0.462076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421195 0.000000 3 C 2.397761 1.373946 0.000000 4 C 3.643967 2.331929 1.403628 0.000000 5 C 4.805978 3.615041 2.412089 1.383399 0.000000 6 C 5.067398 4.165818 2.796958 2.417308 1.397475 7 C 4.260163 3.709887 2.410820 2.780539 2.402196 8 C 2.865496 2.461360 1.386532 2.412164 2.778677 9 H 2.581645 2.752330 2.148439 3.398187 3.860173 10 H 4.921420 4.601874 3.388468 3.861525 3.382663 11 C 6.560232 5.677761 4.310233 3.794982 2.515201 12 C 7.259244 6.359955 5.045495 4.472462 3.246426 13 C 8.754851 7.863197 6.536259 5.914327 4.618865 14 O 9.317699 8.452083 7.090665 6.485277 5.136270 15 C 9.689136 8.791161 7.531258 6.882380 5.672574 16 H 10.707416 9.797613 8.516510 7.829393 6.567695 17 H 9.586770 8.599864 7.413023 6.642266 5.502030 18 H 9.627216 8.849620 7.620285 7.142319 6.032042 19 H 7.187982 6.154723 4.929198 4.145416 2.982992 20 H 6.982255 6.238932 4.968623 4.657206 3.636332 21 O 6.995323 6.343517 4.985209 4.788678 3.665162 22 H 7.955204 7.268432 5.902423 5.596958 4.377831 23 H 7.101562 6.095401 4.773324 4.011320 2.656063 24 H 5.738165 4.453439 3.383605 2.121724 1.084604 25 O 4.077320 2.657152 2.401684 1.364549 2.377052 26 H 3.471419 2.111571 2.387240 1.898560 3.163943 27 H 1.087840 2.014915 3.273011 4.345464 5.618575 28 H 1.093655 2.081722 2.712366 4.003123 5.027370 29 H 1.093724 2.081957 2.720291 4.022974 5.051481 6 7 8 9 10 6 C 0.000000 7 C 1.388901 0.000000 8 C 2.418826 1.396387 0.000000 9 H 3.392322 2.145516 1.081607 0.000000 10 H 2.140130 1.081120 2.149866 2.465849 0.000000 11 C 1.513802 2.532082 3.815607 4.676205 2.734570 12 C 2.515550 3.424287 4.615243 5.442036 3.568964 13 C 3.890294 4.776494 6.050932 6.830362 4.724248 14 O 4.313560 5.173133 6.526304 7.276845 5.000824 15 C 5.096298 5.937852 7.116353 7.870425 5.902289 16 H 5.980260 6.849760 8.081414 8.833360 6.753598 17 H 5.184685 6.133770 7.188695 8.009809 6.276993 18 H 5.335730 5.957419 7.092381 7.735739 5.811324 19 H 2.740516 3.813257 4.790814 5.708023 4.214133 20 H 2.754378 3.249475 4.372788 5.055322 3.238666 21 O 2.395811 2.763790 4.145998 4.765822 2.417738 22 H 3.215600 3.718067 5.105306 5.726119 3.342259 23 H 2.131201 3.338801 4.502413 5.432212 3.656866 24 H 2.167781 3.395148 3.862793 4.944283 4.292846 25 O 3.659680 4.145043 3.660602 4.545232 5.225978 26 H 4.315458 4.539721 3.765801 4.479707 5.603052 27 H 6.035441 5.314935 3.927329 3.663117 6.005669 28 H 5.115838 4.185177 2.850837 2.380633 4.715629 29 H 5.133151 4.193988 2.853582 2.373845 4.727535 11 12 13 14 15 11 C 0.000000 12 C 1.537563 0.000000 13 C 2.565352 1.518347 0.000000 14 O 2.817391 2.394520 1.215712 0.000000 15 C 3.946671 2.582604 1.511812 2.380372 0.000000 16 H 4.702093 3.498364 2.144150 2.518905 1.088454 17 H 4.225202 2.797029 2.161538 3.154064 1.092384 18 H 4.321722 2.897114 2.137614 3.028111 1.094597 19 H 2.175503 1.095726 2.134682 3.128828 2.768769 20 H 2.168710 1.096465 2.132626 3.062024 2.841736 21 O 1.423072 2.436661 2.984530 2.824829 4.424152 22 H 1.925519 2.572479 2.581715 2.088622 4.024786 23 H 1.097486 2.146831 2.795052 2.804592 4.188948 24 H 2.732566 3.282411 4.460204 4.958432 5.438091 25 O 4.891124 5.447452 6.821326 7.424368 7.674488 26 H 5.659569 6.235913 7.657447 8.275667 8.500194 27 H 7.543059 8.214182 9.721628 10.311782 10.616177 28 H 6.560003 7.439511 8.887423 9.321737 9.941928 29 H 6.567481 7.096891 8.582080 9.217175 9.417636 16 17 18 19 20 16 H 0.000000 17 H 1.789414 0.000000 18 H 1.778866 1.757929 0.000000 19 H 3.730622 2.535914 3.192579 0.000000 20 H 3.840835 3.123924 2.724874 1.747271 0.000000 21 O 5.030872 4.994388 4.644903 3.379816 2.713914 22 H 4.453517 4.725121 4.331801 3.569077 2.984403 23 H 4.795371 4.381238 4.798522 2.495798 3.058180 24 H 6.255746 5.146072 5.966435 2.795085 3.922723 25 O 8.597729 7.273375 8.015112 4.908749 5.726058 26 H 9.453606 8.106384 8.769829 5.735084 6.404917 27 H 11.644629 10.447326 10.566478 8.059575 7.957913 28 H 10.919324 9.942540 9.899437 7.503530 7.196448 29 H 10.458935 9.340623 9.237337 7.064857 6.663170 21 22 23 24 25 21 O 0.000000 22 H 0.967620 0.000000 23 H 2.066054 2.260346 0.000000 24 H 4.045529 4.574120 2.493512 0.000000 25 O 6.002657 6.744668 4.908228 2.581168 0.000000 26 H 6.678310 7.477956 5.758862 3.517307 0.967394 27 H 8.041102 8.996485 8.027736 6.466796 4.476545 28 H 6.808497 7.773144 7.081315 5.998154 4.584561 29 H 6.946998 7.899703 7.248264 6.031902 4.609574 26 27 28 29 26 H 0.000000 27 H 3.692983 0.000000 28 H 4.069501 1.781601 0.000000 29 H 4.098294 1.781148 1.786900 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 -4.801310 -0.864468 0.784951 2 8 0 -3.994378 0.208102 0.317777 3 6 0 -2.658001 -0.030853 0.106296 4 6 0 -1.946935 1.074950 -0.385392 5 6 0 -0.593490 0.962192 -0.648574 6 6 0 0.080754 -0.240562 -0.421168 7 6 0 -0.628986 -1.332093 0.062439 8 6 0 -1.996856 -1.230008 0.323984 9 1 0 -2.533303 -2.094239 0.691683 10 1 0 -0.120109 -2.273275 0.217494 11 6 0 1.571360 -0.318056 -0.673529 12 6 0 2.362498 0.274666 0.504130 13 6 0 3.868669 0.256353 0.313109 14 8 0 4.388408 -0.287572 -0.641864 15 6 0 4.702613 0.923539 1.383145 16 1 0 5.744833 0.964534 1.071970 17 1 0 4.333265 1.927942 1.602369 18 1 0 4.627062 0.345627 2.309672 19 1 0 2.049775 1.308249 0.689945 20 1 0 2.126856 -0.276209 1.422414 21 8 0 1.940533 -1.674246 -0.896228 22 1 0 2.883449 -1.657119 -1.112801 23 1 0 1.801558 0.274554 -1.568123 24 1 0 -0.077296 1.828887 -1.047009 25 8 0 -2.585684 2.258524 -0.615930 26 1 0 -3.520058 2.137822 -0.396318 27 1 0 -5.809833 -0.466458 0.873633 28 1 0 -4.798219 -1.696821 0.075544 29 1 0 -4.460913 -1.215917 1.763136 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4637275 0.2495620 0.2325077 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 976.4724435613 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= 1.48D-06 NBF= 489 NBsUse= 488 1.00D-06 EigRej= 8.58D-07 NBFU= 488 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262018/Gau-993564.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999972 0.007535 0.000102 0.000449 Ang= 0.87 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) = -728.716661652 A.U. after 12 cycles NFock= 12 Conv=0.38D-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 -0.000001847 0.000002505 -0.000002089 2 8 -0.000010368 -0.000004570 -0.000009434 3 6 0.000041187 0.000008172 -0.000050033 4 6 0.000014025 0.000052892 0.000057241 5 6 -0.000093870 -0.000101411 -0.000031060 6 6 0.000033343 0.000043353 -0.000070830 7 6 0.000034478 0.000070585 0.000042613 8 6 -0.000102046 -0.000027028 -0.000001527 9 1 -0.000003689 0.000002644 -0.000003626 10 1 -0.000027250 -0.000027567 0.000025061 11 6 0.000248293 0.000335031 -0.000689489 12 6 -0.000356480 -0.000125595 0.000565409 13 6 0.000086792 -0.000289092 -0.000213102 14 8 0.000037794 0.000186912 0.000114280 15 6 0.000119707 0.000103441 -0.000016644 16 1 -0.000000197 0.000010878 -0.000047291 17 1 -0.000004252 0.000047573 0.000099868 18 1 -0.000151466 -0.000111324 0.000010638 19 1 0.000149490 -0.000019024 -0.000221235 20 1 0.000249030 0.000116948 -0.000180736 21 8 -0.000784207 -0.000508977 0.000427576 22 1 0.000447638 0.000073775 0.000110103 23 1 0.000086575 0.000168929 0.000085143 24 1 -0.000008228 -0.000000072 -0.000000341 25 8 -0.000024238 -0.000006516 0.000009629 26 1 0.000017658 -0.000002517 -0.000006250 27 1 -0.000000418 0.000000032 -0.000001922 28 1 0.000001443 -0.000000652 -0.000001253 29 1 0.000001102 0.000000671 -0.000000702 ------------------------------------------------------------------- Cartesian Forces: Max 0.000784207 RMS 0.000183595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000714514 RMS 0.000100120 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= -5.52D-05 DEPred=-3.53D-05 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 1.22D-01 DXNew= 6.4790D-01 3.6505D-01 Trust test= 1.56D+00 RLast= 1.22D-01 DXMaxT set to 3.85D-01 ITU= 1 1 -1 0 0 1 1 -1 1 0 Eigenvalues --- 0.00124 0.00574 0.00605 0.00778 0.01416 Eigenvalues --- 0.01542 0.02041 0.02111 0.02141 0.02168 Eigenvalues --- 0.02173 0.02180 0.02188 0.02212 0.02230 Eigenvalues --- 0.02238 0.02999 0.03741 0.05181 0.05587 Eigenvalues --- 0.05880 0.05929 0.07190 0.07461 0.08931 Eigenvalues --- 0.09697 0.10108 0.10653 0.13386 0.15875 Eigenvalues --- 0.15983 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16369 0.16527 Eigenvalues --- 0.19311 0.20514 0.22397 0.23588 0.23846 Eigenvalues --- 0.24633 0.24869 0.24997 0.25000 0.25002 Eigenvalues --- 0.25063 0.26670 0.29680 0.30697 0.31294 Eigenvalues --- 0.33567 0.33988 0.34230 0.34320 0.34374 Eigenvalues --- 0.34385 0.34491 0.35005 0.35066 0.35486 Eigenvalues --- 0.35748 0.35822 0.39431 0.42264 0.42331 Eigenvalues --- 0.42765 0.45777 0.46786 0.47332 0.48056 Eigenvalues --- 0.50271 0.52222 0.53001 0.53921 0.54746 Eigenvalues --- 0.97347 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 RFO step: Lambda=-8.98796048D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 Iteration 1 RMS(Cart)= 0.04793662 RMS(Int)= 0.00105084 Iteration 2 RMS(Cart)= 0.00147150 RMS(Int)= 0.00001688 Iteration 3 RMS(Cart)= 0.00000179 RMS(Int)= 0.00001683 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001683 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68567 0.00001 -0.00006 0.00006 -0.00000 2.68567 R2 2.05572 0.00000 0.00001 -0.00000 0.00001 2.05572 R3 2.06671 0.00000 0.00001 -0.00000 0.00000 2.06671 R4 2.06684 0.00000 0.00001 -0.00001 0.00000 2.06684 R5 2.59638 0.00002 -0.00011 0.00008 -0.00003 2.59635 R6 2.65247 0.00003 0.00026 0.00004 0.00030 2.65277 R7 2.62017 -0.00006 -0.00004 -0.00019 -0.00024 2.61993 R8 2.61425 -0.00001 -0.00040 0.00006 -0.00034 2.61390 R9 2.57862 0.00001 0.00022 -0.00007 0.00015 2.57877 R10 2.64085 0.00010 -0.00002 0.00035 0.00033 2.64118 R11 2.04960 0.00000 0.00001 0.00001 0.00002 2.04963 R12 2.62464 -0.00003 -0.00065 0.00018 -0.00047 2.62417 R13 2.86067 0.00013 0.00189 -0.00056 0.00132 2.86200 R14 2.63879 0.00007 0.00035 0.00008 0.00043 2.63922 R15 2.04302 -0.00004 0.00004 -0.00016 -0.00012 2.04290 R16 2.04394 0.00000 -0.00002 0.00002 0.00001 2.04395 R17 2.90557 0.00013 -0.00062 0.00130 0.00067 2.90625 R18 2.68922 -0.00071 -0.00896 0.00289 -0.00607 2.68315 R19 2.07395 0.00014 0.00008 0.00066 0.00074 2.07468 R20 2.86926 0.00005 0.00221 -0.00048 0.00173 2.87099 R21 2.07062 -0.00021 -0.00163 -0.00041 -0.00204 2.06858 R22 2.07202 0.00013 0.00107 0.00029 0.00136 2.07338 R23 2.29736 0.00020 0.00020 0.00031 0.00051 2.29787 R24 2.85691 -0.00004 -0.00206 0.00082 -0.00125 2.85566 R25 2.05688 -0.00003 0.00011 -0.00022 -0.00011 2.05677 R26 2.06431 0.00002 0.00006 0.00013 0.00019 2.06449 R27 2.06849 0.00001 -0.00012 0.00013 0.00001 2.06850 R28 1.82854 0.00042 -0.00054 0.00136 0.00082 1.82936 R29 1.82811 -0.00001 -0.00002 -0.00001 -0.00003 1.82808 A1 1.85153 0.00000 0.00006 -0.00002 0.00004 1.85157 A2 1.93858 0.00000 -0.00002 0.00002 -0.00001 1.93858 A3 1.93884 -0.00000 -0.00004 0.00003 -0.00001 1.93883 A4 1.91129 -0.00000 0.00003 -0.00000 0.00003 1.91132 A5 1.91048 -0.00000 0.00003 -0.00002 0.00001 1.91049 A6 1.91208 -0.00000 -0.00005 0.00000 -0.00005 1.91203 A7 2.06190 -0.00000 -0.00016 0.00008 -0.00008 2.06182 A8 1.99286 0.00002 -0.00020 0.00016 -0.00003 1.99282 A9 2.20191 -0.00001 0.00023 -0.00013 0.00010 2.20200 A10 2.08839 -0.00001 -0.00003 -0.00003 -0.00006 2.08833 A11 2.09215 -0.00000 -0.00001 -0.00000 -0.00001 2.09213 A12 2.10062 -0.00001 -0.00028 0.00007 -0.00020 2.10041 A13 2.09038 0.00001 0.00028 -0.00006 0.00022 2.09060 A14 2.10740 0.00003 -0.00014 0.00020 0.00006 2.10746 A15 2.06052 -0.00002 0.00089 -0.00060 0.00029 2.06081 A16 2.11519 -0.00001 -0.00074 0.00038 -0.00035 2.11484 A17 2.07888 -0.00006 0.00046 -0.00044 0.00002 2.07890 A18 2.08519 0.00002 -0.00026 0.00011 -0.00015 2.08504 A19 2.11881 0.00004 -0.00017 0.00034 0.00016 2.11898 A20 2.10405 0.00002 -0.00027 0.00022 -0.00005 2.10400 A21 2.08700 -0.00002 0.00049 -0.00038 0.00010 2.08710 A22 2.09193 0.00000 -0.00020 0.00017 -0.00003 2.09190 A23 2.09545 0.00002 -0.00001 0.00006 0.00005 2.09550 A24 2.10357 -0.00001 0.00009 -0.00007 0.00002 2.10358 A25 2.08415 -0.00000 -0.00008 0.00002 -0.00007 2.08409 A26 1.93825 0.00011 0.00055 0.00074 0.00129 1.93954 A27 1.90744 0.00011 0.00118 -0.00014 0.00104 1.90848 A28 1.89102 -0.00004 -0.00303 0.00161 -0.00142 1.88960 A29 1.93238 -0.00021 -0.00050 -0.00124 -0.00174 1.93064 A30 1.88415 0.00005 -0.00169 0.00170 0.00001 1.88415 A31 1.90988 -0.00002 0.00346 -0.00265 0.00081 1.91069 A32 1.99260 0.00004 -0.00542 0.00318 -0.00233 1.99027 A33 1.92481 0.00004 0.00764 -0.00090 0.00671 1.93153 A34 1.91474 -0.00008 -0.00874 0.00065 -0.00817 1.90657 A35 1.89212 0.00006 0.01262 -0.00310 0.00949 1.90162 A36 1.88861 -0.00010 -0.00585 -0.00106 -0.00702 1.88160 A37 1.84477 0.00005 0.00021 0.00106 0.00133 1.84610 A38 2.12741 -0.00006 -0.00199 0.00062 -0.00139 2.12602 A39 2.04073 0.00005 0.00316 -0.00112 0.00203 2.04276 A40 2.11485 0.00001 -0.00140 0.00073 -0.00069 2.11416 A41 1.92033 -0.00002 0.00127 -0.00081 0.00045 1.92079 A42 1.94046 -0.00008 -0.00278 -0.00044 -0.00322 1.93724 A43 1.90502 0.00013 0.00072 0.00204 0.00276 1.90778 A44 1.92463 -0.00001 -0.00081 -0.00040 -0.00122 1.92341 A45 1.90495 0.00002 0.00138 0.00066 0.00204 1.90699 A46 1.86736 -0.00005 0.00027 -0.00099 -0.00072 1.86664 A47 1.84518 0.00037 -0.00460 0.00524 0.00064 1.84582 A48 1.88131 -0.00003 0.00016 -0.00035 -0.00020 1.88111 D1 -3.13239 0.00000 0.00012 0.00007 0.00019 -3.13220 D2 -1.05686 0.00000 0.00018 0.00006 0.00024 -1.05661 D3 1.07610 -0.00000 0.00007 0.00009 0.00017 1.07627 D4 3.11563 0.00000 -0.00045 0.00026 -0.00019 3.11544 D5 -0.01751 -0.00000 -0.00078 0.00025 -0.00053 -0.01804 D6 -3.13437 -0.00001 -0.00033 -0.00050 -0.00083 -3.13520 D7 -0.00220 0.00000 -0.00067 0.00045 -0.00022 -0.00241 D8 -0.00063 -0.00001 -0.00002 -0.00049 -0.00051 -0.00114 D9 3.13154 0.00001 -0.00036 0.00046 0.00010 3.13164 D10 3.13958 -0.00000 0.00032 -0.00020 0.00012 3.13970 D11 0.00352 0.00000 0.00005 0.00001 0.00006 0.00358 D12 0.00686 -0.00001 -0.00003 -0.00020 -0.00023 0.00663 D13 -3.12920 -0.00000 -0.00030 0.00000 -0.00030 -3.12950 D14 -0.00834 0.00002 -0.00026 0.00118 0.00093 -0.00741 D15 3.11997 0.00000 0.00034 0.00008 0.00042 3.12039 D16 -3.14057 0.00001 0.00008 0.00024 0.00032 -3.14024 D17 -0.01226 -0.00001 0.00068 -0.00086 -0.00018 -0.01244 D18 -0.01531 -0.00000 0.00072 -0.00042 0.00031 -0.01500 D19 3.11687 0.00001 0.00038 0.00054 0.00092 3.11779 D20 0.01093 -0.00002 0.00058 -0.00116 -0.00058 0.01034 D21 -3.10467 -0.00002 -0.00052 -0.00137 -0.00188 -3.10655 D22 -3.11696 -0.00000 -0.00005 -0.00002 -0.00007 -3.11703 D23 0.05063 -0.00000 -0.00115 -0.00022 -0.00137 0.04926 D24 -0.00462 0.00000 -0.00063 0.00046 -0.00017 -0.00479 D25 3.11485 0.00002 -0.00014 0.00100 0.00086 3.11571 D26 3.11046 0.00000 0.00049 0.00066 0.00115 3.11161 D27 -0.05326 0.00002 0.00098 0.00120 0.00219 -0.05108 D28 1.40306 0.00005 -0.01643 -0.00038 -0.01681 1.38625 D29 -2.74326 -0.00007 -0.01589 -0.00156 -0.01744 -2.76071 D30 -0.66343 -0.00005 -0.01282 -0.00388 -0.01670 -0.68013 D31 -1.71192 0.00005 -0.01756 -0.00058 -0.01814 -1.73006 D32 0.42494 -0.00007 -0.01702 -0.00175 -0.01877 0.40617 D33 2.50477 -0.00005 -0.01395 -0.00408 -0.01803 2.48674 D34 -0.00423 0.00001 0.00036 0.00022 0.00058 -0.00365 D35 3.13189 0.00000 0.00063 0.00002 0.00064 3.13254 D36 -3.12363 -0.00000 -0.00015 -0.00032 -0.00046 -3.12409 D37 0.01249 -0.00001 0.00012 -0.00052 -0.00040 0.01209 D38 -3.12270 -0.00008 0.02644 -0.00155 0.02491 -3.09779 D39 -0.98752 0.00006 0.04490 -0.00401 0.04090 -0.94661 D40 1.03750 0.00009 0.04449 -0.00287 0.04158 1.07909 D41 1.03815 -0.00014 0.02491 -0.00102 0.02390 1.06205 D42 -3.10986 -0.00001 0.04337 -0.00349 0.03989 -3.06996 D43 -1.08484 0.00002 0.04295 -0.00235 0.04057 -1.04426 D44 -1.05206 -0.00003 0.02203 0.00189 0.02393 -1.02813 D45 1.08312 0.00011 0.04049 -0.00058 0.03992 1.12305 D46 3.10815 0.00014 0.04007 0.00056 0.04060 -3.13444 D47 3.07329 -0.00001 -0.00565 0.00208 -0.00357 3.06971 D48 -1.06953 0.00007 -0.00449 0.00209 -0.00240 -1.07193 D49 1.00517 -0.00001 -0.00471 0.00176 -0.00295 1.00223 D50 -0.10401 0.00004 -0.07282 0.00372 -0.06911 -0.17311 D51 3.05893 -0.00001 -0.05832 -0.00848 -0.06681 2.99212 D52 -2.25697 -0.00009 -0.08848 0.00503 -0.08347 -2.34044 D53 0.90597 -0.00013 -0.07398 -0.00717 -0.08117 0.82480 D54 2.03331 -0.00012 -0.09218 0.00592 -0.08623 1.94708 D55 -1.08694 -0.00016 -0.07769 -0.00628 -0.08394 -1.17087 D56 -3.00854 -0.00003 -0.04091 -0.01017 -0.05108 -3.05962 D57 -0.87117 -0.00010 -0.04295 -0.01154 -0.05448 -0.92565 D58 1.18475 -0.00012 -0.04382 -0.01175 -0.05558 1.12918 D59 0.15423 -0.00007 -0.02652 -0.02228 -0.04879 0.10544 D60 2.29161 -0.00014 -0.02856 -0.02364 -0.05220 2.23941 D61 -1.93566 -0.00016 -0.02943 -0.02386 -0.05329 -1.98895 Item Value Threshold Converged? Maximum Force 0.000715 0.000450 NO RMS Force 0.000100 0.000300 YES Maximum Displacement 0.225040 0.001800 NO RMS Displacement 0.047964 0.001200 NO Predicted change in Energy=-4.781251D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.088675 0.125996 0.048053 2 8 0 -0.031852 -0.053038 1.456779 3 6 0 1.200843 -0.032921 2.063195 4 6 0 1.157970 -0.184303 3.458136 5 6 0 2.332498 -0.173653 4.188657 6 6 0 3.568013 -0.022296 3.553025 7 6 0 3.603715 0.130613 2.173278 8 6 0 2.422625 0.127733 1.427925 9 1 0 2.471277 0.256716 0.355136 10 1 0 4.553307 0.272379 1.676434 11 6 0 4.838814 -0.060569 4.376019 12 6 0 5.238161 -1.507185 4.712202 13 6 0 6.473785 -1.620153 5.588917 14 8 0 7.177487 -0.658680 5.831792 15 6 0 6.812685 -2.991739 6.125087 16 1 0 7.663446 -2.928494 6.800963 17 1 0 5.955548 -3.434347 6.637857 18 1 0 7.062765 -3.654808 5.290849 19 1 0 4.409606 -2.034260 5.195877 20 1 0 5.436149 -2.053193 3.781348 21 8 0 5.879595 0.593030 3.664976 22 1 0 6.642689 0.597005 4.260631 23 1 0 4.653150 0.467453 5.320505 24 1 0 2.264127 -0.272821 5.266564 25 8 0 -0.037664 -0.331754 4.099172 26 1 0 -0.737219 -0.293126 3.432123 27 1 0 -1.142559 0.085919 -0.218636 28 1 0 0.324881 1.095995 -0.242050 29 1 0 0.449430 -0.671636 -0.472006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421194 0.000000 3 C 2.397689 1.373930 0.000000 4 C 3.644047 2.332024 1.403786 0.000000 5 C 4.805879 3.614949 2.412061 1.383218 0.000000 6 C 5.067365 4.165840 2.796998 2.417345 1.397653 7 C 4.260322 3.710046 2.410944 2.780593 2.402149 8 C 2.865428 2.461294 1.386408 2.412151 2.778596 9 H 2.581617 2.752312 2.148338 3.398217 3.860098 10 H 4.921489 4.601937 3.388481 3.861520 3.382632 11 C 6.560964 5.678504 4.311003 3.795580 2.515852 12 C 7.266137 6.362811 5.048824 4.468854 3.239642 13 C 8.764479 7.864714 6.538649 5.904217 4.604709 14 O 9.320111 8.454709 7.093248 6.487978 5.138974 15 C 9.709758 8.790719 7.533017 6.853475 5.635907 16 H 10.725068 9.800314 8.520330 7.811933 6.544639 17 H 9.624666 8.609633 7.423237 6.609854 5.455016 18 H 9.639735 8.832125 7.609070 7.090123 5.975675 19 H 7.169472 6.134545 4.910724 4.124951 2.964916 20 H 7.014987 6.269233 4.997136 4.679747 3.651194 21 O 6.994320 6.343402 4.984801 4.789653 3.666598 22 H 7.954805 7.268675 5.902475 5.597909 4.379136 23 H 7.099313 6.094959 4.772720 4.013662 2.660361 24 H 5.738257 4.453570 3.383740 2.121752 1.084617 25 O 4.077218 2.657058 2.401750 1.364628 2.377114 26 H 3.471052 2.111201 2.386997 1.898489 3.163823 27 H 1.087842 2.014944 3.272983 4.345585 5.618509 28 H 1.093657 2.081720 2.712179 4.003071 5.027295 29 H 1.093725 2.081947 2.720261 4.023125 5.051308 6 7 8 9 10 6 C 0.000000 7 C 1.388653 0.000000 8 C 2.418775 1.396615 0.000000 9 H 3.392222 2.145683 1.081610 0.000000 10 H 2.139914 1.081054 2.149997 2.465952 0.000000 11 C 1.514503 2.532605 3.816371 4.676901 2.734983 12 C 2.517535 3.435103 4.624573 5.454449 3.584935 13 C 3.891210 4.792606 6.064722 6.850924 4.751572 14 O 4.315792 5.174896 6.528491 7.278744 5.002019 15 C 5.095193 5.971881 7.146122 7.917867 5.962363 16 H 5.980607 6.874229 8.104090 8.868645 6.795539 17 H 5.182529 6.178392 7.232797 8.076922 6.349947 18 H 5.331836 6.001141 7.124655 7.793783 5.897812 19 H 2.730428 3.804239 4.777004 5.695477 4.210429 20 H 2.768864 3.273028 4.401860 5.085772 3.258582 21 O 2.394697 2.760186 4.143856 4.762854 2.411671 22 H 3.215256 3.716171 5.104251 5.724453 3.339008 23 H 2.131047 3.334638 4.499203 5.427694 3.650654 24 H 2.167740 3.394948 3.862734 4.944234 4.292625 25 O 3.659910 4.145176 3.660561 4.545205 5.226055 26 H 4.315436 4.539597 3.765440 4.479355 5.602848 27 H 6.035448 5.315108 3.927270 3.663086 6.005743 28 H 5.115768 4.185275 2.850768 2.380764 4.715773 29 H 5.133038 4.194120 2.853458 2.373577 4.727448 11 12 13 14 15 11 C 0.000000 12 C 1.537919 0.000000 13 C 2.564479 1.519262 0.000000 14 O 2.818936 2.394666 1.215983 0.000000 15 C 3.942989 2.584428 1.511152 2.379552 0.000000 16 H 4.699350 3.502149 2.143853 2.515453 1.088395 17 H 4.212527 2.817223 2.158738 3.138026 1.092484 18 H 4.324515 2.876856 2.139057 3.046731 1.094602 19 H 2.179872 1.094647 2.141682 3.155594 2.748634 20 H 2.163560 1.097183 2.128735 3.030056 2.875557 21 O 1.419859 2.432904 2.992121 2.818934 4.446726 22 H 1.923456 2.569869 2.590108 2.081177 4.047737 23 H 1.097876 2.147433 2.782959 2.811026 4.156556 24 H 2.732606 3.267393 4.431754 4.960794 5.368329 25 O 4.891852 5.439832 6.802814 7.427466 7.622803 26 H 5.660138 6.230386 7.642731 8.278563 8.457873 27 H 7.543815 8.219777 9.728672 10.314324 10.630180 28 H 6.560472 7.447247 8.898689 9.323554 9.967026 29 H 6.568367 7.106764 8.598100 9.219804 9.454921 16 17 18 19 20 16 H 0.000000 17 H 1.788689 0.000000 18 H 1.780111 1.757545 0.000000 19 H 3.736767 2.535644 3.110378 0.000000 20 H 3.852931 3.215122 2.736722 1.747867 0.000000 21 O 5.041594 5.006352 4.699733 3.377451 2.685644 22 H 4.463673 4.730240 4.394966 3.575597 2.951100 23 H 4.773479 4.319225 4.774952 2.516627 3.055445 24 H 6.209640 5.049979 5.870721 2.776823 3.929035 25 O 8.564451 7.210381 7.929620 4.886665 5.746911 26 H 9.426845 8.058357 8.694568 5.712458 6.428862 27 H 11.657924 10.477925 10.567631 8.039817 7.990938 28 H 10.938697 9.978053 9.928857 7.486957 7.227045 29 H 10.489591 9.407447 9.265313 7.047314 6.698290 21 22 23 24 25 21 O 0.000000 22 H 0.968056 0.000000 23 H 2.064150 2.257960 0.000000 24 H 4.048011 4.576058 2.501668 0.000000 25 O 6.004807 6.746538 4.912648 2.581572 0.000000 26 H 6.679949 7.479424 5.761991 3.517622 0.967380 27 H 8.040539 8.996396 8.026076 6.466965 4.476463 28 H 6.809749 7.774177 7.076086 5.998264 4.584334 29 H 6.942672 7.897072 7.247204 6.031862 4.609604 26 27 28 29 26 H 0.000000 27 H 3.692698 0.000000 28 H 4.069061 1.781623 0.000000 29 H 4.098003 1.781155 1.786871 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 -4.813581 -0.831745 0.776999 2 8 0 -3.994882 0.229369 0.304176 3 6 0 -2.659567 -0.023221 0.102147 4 6 0 -1.936221 1.071740 -0.396296 5 6 0 -0.582421 0.945023 -0.650183 6 6 0 0.080209 -0.261465 -0.407817 7 6 0 -0.641446 -1.342095 0.081885 8 6 0 -2.009975 -1.225675 0.335084 9 1 0 -2.555745 -2.081631 0.708386 10 1 0 -0.141529 -2.285882 0.249298 11 6 0 1.571846 -0.354452 -0.652953 12 6 0 2.364480 0.264284 0.510701 13 6 0 3.869770 0.260447 0.305168 14 8 0 4.390426 -0.350393 -0.608291 15 6 0 4.701965 1.026334 1.307390 16 1 0 5.748294 1.017744 1.007847 17 1 0 4.346473 2.054544 1.407040 18 1 0 4.604367 0.558091 2.291960 19 1 0 2.034172 1.290470 0.700682 20 1 0 2.150064 -0.293268 1.431012 21 8 0 1.934356 -1.714818 -0.837324 22 1 0 2.877757 -1.708405 -1.054314 23 1 0 1.807159 0.213552 -1.562530 24 1 0 -0.056219 1.803302 -1.053746 25 8 0 -2.563721 2.258434 -0.641674 26 1 0 -3.500151 2.147619 -0.425704 27 1 0 -5.819108 -0.424294 0.856374 28 1 0 -4.813788 -1.670808 0.075530 29 1 0 -4.481527 -1.176816 1.760310 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4643627 0.2501991 0.2318847 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 976.5006387014 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= 1.48D-06 NBF= 489 NBsUse= 488 1.00D-06 EigRej= 8.51D-07 NBFU= 488 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262018/Gau-993564.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999895 0.014456 0.000305 0.000920 Ang= 1.66 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) = -728.716721147 A.U. after 12 cycles NFock= 12 Conv=0.76D-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 0.000000980 -0.000001625 -0.000011720 2 8 -0.000014965 0.000010061 -0.000004774 3 6 0.000061422 -0.000005376 -0.000010643 4 6 -0.000041052 0.000016961 0.000023289 5 6 0.000016434 -0.000038369 -0.000006365 6 6 0.000215816 -0.000106879 0.000033146 7 6 -0.000044054 0.000043342 -0.000066540 8 6 -0.000048885 -0.000004759 0.000023384 9 1 0.000002191 0.000002238 0.000000152 10 1 -0.000007176 -0.000024240 0.000030598 11 6 -0.001075870 -0.000219662 0.000048799 12 6 0.000351395 -0.000351685 0.000010319 13 6 0.000016920 0.000091775 -0.000334011 14 8 -0.000216220 0.000168344 0.000270398 15 6 0.000276402 -0.000122879 -0.000284826 16 1 -0.000026604 0.000038009 -0.000013705 17 1 -0.000069929 0.000070151 0.000147890 18 1 -0.000249442 -0.000148349 0.000076503 19 1 0.000016598 0.000056336 0.000161020 20 1 0.000059945 0.000039801 0.000043925 21 8 0.000473253 0.000593108 -0.000076211 22 1 0.000354480 -0.000211749 -0.000155454 23 1 -0.000006403 0.000116660 0.000096698 24 1 -0.000057162 -0.000007759 -0.000003227 25 8 0.000016989 -0.000002925 0.000008342 26 1 -0.000003657 -0.000001410 -0.000009016 27 1 0.000000734 0.000000282 0.000001155 28 1 -0.000001929 -0.000000161 0.000000033 29 1 -0.000000210 0.000000758 0.000000839 ------------------------------------------------------------------- Cartesian Forces: Max 0.001075870 RMS 0.000183851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000899215 RMS 0.000113221 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 6 7 8 9 10 11 DE= -5.95D-05 DEPred=-4.78D-05 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 2.60D-01 DXNew= 6.4790D-01 7.8117D-01 Trust test= 1.24D+00 RLast= 2.60D-01 DXMaxT set to 6.48D-01 ITU= 1 1 1 -1 0 0 1 1 -1 1 0 Eigenvalues --- 0.00081 0.00583 0.00630 0.00789 0.01416 Eigenvalues --- 0.01542 0.02041 0.02111 0.02141 0.02167 Eigenvalues --- 0.02173 0.02179 0.02188 0.02212 0.02229 Eigenvalues --- 0.02238 0.02976 0.03773 0.05205 0.05748 Eigenvalues --- 0.05890 0.05987 0.07231 0.07463 0.08967 Eigenvalues --- 0.09683 0.10108 0.10653 0.13351 0.15916 Eigenvalues --- 0.15990 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16006 0.16382 0.16572 Eigenvalues --- 0.19122 0.20628 0.22399 0.23582 0.23906 Eigenvalues --- 0.24630 0.24941 0.24999 0.25001 0.25005 Eigenvalues --- 0.25359 0.26729 0.29807 0.31177 0.31398 Eigenvalues --- 0.33610 0.34011 0.34245 0.34326 0.34374 Eigenvalues --- 0.34385 0.34509 0.35010 0.35066 0.35493 Eigenvalues --- 0.35748 0.35822 0.40752 0.42280 0.42331 Eigenvalues --- 0.42758 0.45773 0.46804 0.47336 0.48059 Eigenvalues --- 0.50277 0.52228 0.53254 0.53927 0.58578 Eigenvalues --- 0.97384 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 RFO step: Lambda=-3.79403007D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.76463 1.73809 -1.50272 Iteration 1 RMS(Cart)= 0.02184615 RMS(Int)= 0.00023917 Iteration 2 RMS(Cart)= 0.00031790 RMS(Int)= 0.00002241 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00002241 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68567 0.00001 -0.00004 0.00005 0.00000 2.68567 R2 2.05572 -0.00000 0.00000 -0.00000 0.00000 2.05572 R3 2.06671 -0.00000 0.00001 -0.00001 -0.00000 2.06671 R4 2.06684 -0.00000 0.00001 -0.00001 -0.00000 2.06684 R5 2.59635 0.00002 -0.00008 0.00005 -0.00002 2.59633 R6 2.65277 0.00000 0.00013 0.00000 0.00013 2.65290 R7 2.61993 -0.00005 0.00002 -0.00013 -0.00011 2.61982 R8 2.61390 0.00001 -0.00022 0.00005 -0.00017 2.61373 R9 2.57877 -0.00001 0.00013 -0.00007 0.00006 2.57883 R10 2.64118 0.00007 -0.00009 0.00024 0.00015 2.64133 R11 2.04963 0.00000 0.00001 0.00001 0.00001 2.04964 R12 2.62417 0.00004 -0.00038 0.00020 -0.00018 2.62399 R13 2.86200 -0.00009 0.00110 -0.00068 0.00043 2.86243 R14 2.63922 0.00001 0.00017 -0.00000 0.00016 2.63938 R15 2.04290 -0.00002 0.00006 -0.00011 -0.00005 2.04285 R16 2.04395 0.00000 -0.00001 0.00001 -0.00000 2.04395 R17 2.90625 0.00021 -0.00063 0.00077 0.00015 2.90639 R18 2.68315 0.00090 -0.00530 0.00321 -0.00210 2.68105 R19 2.07468 0.00014 -0.00012 0.00048 0.00036 2.07504 R20 2.87099 -0.00030 0.00125 -0.00078 0.00047 2.87146 R21 2.06858 0.00003 -0.00074 -0.00002 -0.00076 2.06782 R22 2.07338 -0.00005 0.00048 0.00004 0.00053 2.07390 R23 2.29787 0.00006 0.00003 0.00016 0.00019 2.29807 R24 2.85566 0.00011 -0.00126 0.00079 -0.00047 2.85519 R25 2.05677 -0.00003 0.00011 -0.00015 -0.00004 2.05672 R26 2.06449 0.00010 0.00000 0.00015 0.00016 2.06465 R27 2.06850 -0.00003 -0.00009 0.00005 -0.00004 2.06846 R28 1.82936 0.00018 -0.00060 0.00080 0.00020 1.82956 R29 1.82808 0.00001 -0.00001 0.00000 -0.00000 1.82808 A1 1.85157 -0.00000 0.00004 -0.00003 0.00000 1.85157 A2 1.93858 0.00000 -0.00002 0.00001 -0.00000 1.93857 A3 1.93883 -0.00000 -0.00003 0.00002 -0.00001 1.93882 A4 1.91132 -0.00000 0.00002 -0.00000 0.00001 1.91134 A5 1.91049 0.00000 0.00002 -0.00001 0.00001 1.91050 A6 1.91203 0.00000 -0.00003 0.00002 -0.00001 1.91202 A7 2.06182 0.00001 -0.00010 0.00009 -0.00002 2.06180 A8 1.99282 -0.00000 -0.00014 0.00011 -0.00004 1.99279 A9 2.20200 -0.00000 0.00015 -0.00010 0.00005 2.20206 A10 2.08833 0.00001 -0.00001 -0.00001 -0.00002 2.08831 A11 2.09213 0.00000 -0.00001 0.00000 -0.00000 2.09213 A12 2.10041 0.00001 -0.00016 0.00008 -0.00008 2.10034 A13 2.09060 -0.00001 0.00016 -0.00008 0.00008 2.09068 A14 2.10746 0.00002 -0.00012 0.00014 0.00002 2.10748 A15 2.06081 -0.00007 0.00060 -0.00051 0.00009 2.06090 A16 2.11484 0.00005 -0.00047 0.00036 -0.00011 2.11473 A17 2.07890 -0.00006 0.00034 -0.00033 0.00001 2.07891 A18 2.08504 0.00002 -0.00016 0.00006 -0.00010 2.08494 A19 2.11898 0.00004 -0.00017 0.00028 0.00011 2.11908 A20 2.10400 0.00002 -0.00019 0.00017 -0.00002 2.10398 A21 2.08710 -0.00004 0.00034 -0.00031 0.00003 2.08713 A22 2.09190 0.00001 -0.00014 0.00014 -0.00001 2.09189 A23 2.09550 0.00001 -0.00002 0.00003 0.00001 2.09552 A24 2.10358 -0.00000 0.00006 -0.00004 0.00003 2.10361 A25 2.08409 -0.00001 -0.00005 0.00001 -0.00004 2.08405 A26 1.93954 0.00003 0.00011 0.00055 0.00067 1.94020 A27 1.90848 0.00011 0.00064 -0.00025 0.00039 1.90887 A28 1.88960 0.00002 -0.00195 0.00161 -0.00034 1.88927 A29 1.93064 -0.00014 0.00004 -0.00108 -0.00104 1.92959 A30 1.88415 -0.00001 -0.00127 0.00148 0.00021 1.88436 A31 1.91069 -0.00001 0.00241 -0.00229 0.00012 1.91081 A32 1.99027 0.00000 -0.00353 0.00212 -0.00152 1.98874 A33 1.93153 0.00000 0.00416 -0.00111 0.00303 1.93456 A34 1.90657 0.00002 -0.00464 0.00131 -0.00344 1.90313 A35 1.90162 -0.00006 0.00725 -0.00315 0.00407 1.90569 A36 1.88160 -0.00002 -0.00274 -0.00006 -0.00294 1.87865 A37 1.84610 0.00006 -0.00015 0.00084 0.00077 1.84687 A38 2.12602 0.00001 -0.00117 0.00046 -0.00073 2.12530 A39 2.04276 -0.00022 0.00190 -0.00111 0.00077 2.04353 A40 2.11416 0.00021 -0.00089 0.00089 -0.00002 2.11414 A41 1.92079 -0.00005 0.00084 -0.00064 0.00020 1.92099 A42 1.93724 -0.00017 -0.00133 -0.00050 -0.00184 1.93541 A43 1.90778 0.00024 -0.00011 0.00171 0.00161 1.90938 A44 1.92341 0.00000 -0.00032 -0.00039 -0.00071 1.92270 A45 1.90699 0.00006 0.00056 0.00066 0.00122 1.90820 A46 1.86664 -0.00008 0.00038 -0.00079 -0.00042 1.86622 A47 1.84582 0.00036 -0.00360 0.00370 0.00010 1.84592 A48 1.88111 -0.00001 0.00016 -0.00021 -0.00004 1.88107 D1 -3.13220 -0.00000 0.00005 0.00003 0.00008 -3.13212 D2 -1.05661 -0.00000 0.00008 0.00001 0.00009 -1.05652 D3 1.07627 0.00000 0.00002 0.00005 0.00007 1.07634 D4 3.11544 0.00001 -0.00029 0.00025 -0.00004 3.11540 D5 -0.01804 0.00001 -0.00046 0.00030 -0.00016 -0.01820 D6 -3.13520 -0.00000 -0.00005 -0.00026 -0.00031 -3.13551 D7 -0.00241 0.00000 -0.00045 0.00036 -0.00009 -0.00250 D8 -0.00114 -0.00000 0.00011 -0.00031 -0.00020 -0.00134 D9 3.13164 0.00000 -0.00029 0.00032 0.00002 3.13166 D10 3.13970 -0.00000 0.00021 -0.00014 0.00007 3.13977 D11 0.00358 -0.00000 0.00002 -0.00003 -0.00001 0.00357 D12 0.00663 -0.00000 0.00003 -0.00009 -0.00006 0.00657 D13 -3.12950 -0.00000 -0.00016 0.00002 -0.00013 -3.12963 D14 -0.00741 0.00001 -0.00041 0.00075 0.00033 -0.00708 D15 3.12039 0.00000 0.00016 0.00004 0.00019 3.12058 D16 -3.14024 0.00000 -0.00001 0.00012 0.00011 -3.14013 D17 -0.01244 -0.00000 0.00056 -0.00059 -0.00003 -0.01247 D18 -0.01500 -0.00000 0.00047 -0.00030 0.00018 -0.01483 D19 3.11779 0.00000 0.00007 0.00033 0.00040 3.11818 D20 0.01034 -0.00001 0.00057 -0.00078 -0.00020 0.01014 D21 -3.10655 -0.00001 0.00005 -0.00090 -0.00084 -3.10739 D22 -3.11703 -0.00000 -0.00002 -0.00004 -0.00006 -3.11709 D23 0.04926 -0.00001 -0.00054 -0.00016 -0.00070 0.04856 D24 -0.00479 0.00000 -0.00043 0.00037 -0.00006 -0.00485 D25 3.11571 0.00001 -0.00030 0.00070 0.00039 3.11610 D26 3.11161 0.00001 0.00010 0.00049 0.00059 3.11220 D27 -0.05108 0.00001 0.00023 0.00081 0.00104 -0.05004 D28 1.38625 0.00002 -0.00839 0.00095 -0.00743 1.37882 D29 -2.76071 -0.00006 -0.00783 -0.00021 -0.00804 -2.76875 D30 -0.68013 0.00001 -0.00570 -0.00217 -0.00787 -0.68800 D31 -1.73006 0.00002 -0.00893 0.00084 -0.00809 -1.73815 D32 0.40617 -0.00006 -0.00837 -0.00032 -0.00869 0.39747 D33 2.48674 0.00000 -0.00624 -0.00228 -0.00852 2.47822 D34 -0.00365 0.00000 0.00013 0.00006 0.00019 -0.00346 D35 3.13254 0.00000 0.00032 -0.00006 0.00026 3.13280 D36 -3.12409 -0.00000 -0.00000 -0.00026 -0.00026 -3.12435 D37 0.01209 -0.00001 0.00019 -0.00037 -0.00019 0.01191 D38 -3.09779 0.00002 0.01400 -0.00351 0.01052 -3.08727 D39 -0.94661 -0.00006 0.02411 -0.00698 0.01715 -0.92946 D40 1.07909 0.00003 0.02364 -0.00581 0.01778 1.09687 D41 1.06205 -0.00004 0.01309 -0.00283 0.01029 1.07233 D42 -3.06996 -0.00012 0.02320 -0.00629 0.01692 -3.05304 D43 -1.04426 -0.00003 0.02272 -0.00513 0.01755 -1.02671 D44 -1.02813 0.00006 0.01092 -0.00032 0.01062 -1.01750 D45 1.12305 -0.00002 0.02102 -0.00378 0.01726 1.14031 D46 -3.13444 0.00007 0.02055 -0.00262 0.01789 -3.11655 D47 3.06971 0.00023 -0.00341 0.00276 -0.00065 3.06906 D48 -1.07193 0.00024 -0.00281 0.00257 -0.00024 -1.07217 D49 1.00223 0.00014 -0.00284 0.00230 -0.00054 1.00168 D50 -0.17311 0.00005 -0.03845 0.00951 -0.02895 -0.20206 D51 2.99212 -0.00006 -0.02810 -0.00211 -0.03022 2.96190 D52 -2.34044 0.00009 -0.04683 0.01187 -0.03498 -2.37542 D53 0.82480 -0.00002 -0.03648 0.00025 -0.03626 0.78854 D54 1.94708 0.00005 -0.04897 0.01252 -0.03641 1.91067 D55 -1.17087 -0.00005 -0.03861 0.00090 -0.03768 -1.20856 D56 -3.05962 0.00004 -0.01871 -0.00655 -0.02527 -3.08489 D57 -0.92565 -0.00011 -0.01944 -0.00783 -0.02727 -0.95292 D58 1.12918 -0.00016 -0.01984 -0.00804 -0.02789 1.10129 D59 0.10544 -0.00006 -0.00844 -0.01809 -0.02652 0.07892 D60 2.23941 -0.00021 -0.00917 -0.01936 -0.02852 2.21089 D61 -1.98895 -0.00026 -0.00957 -0.01957 -0.02914 -2.01809 Item Value Threshold Converged? Maximum Force 0.000899 0.000450 NO RMS Force 0.000113 0.000300 YES Maximum Displacement 0.101206 0.001800 NO RMS Displacement 0.021852 0.001200 NO Predicted change in Energy=-1.106434D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.094450 0.136163 0.052363 2 8 0 -0.033198 -0.055576 1.459233 3 6 0 1.200878 -0.034621 2.062778 4 6 0 1.162226 -0.199057 3.456433 5 6 0 2.338435 -0.189392 4.184086 6 6 0 3.571655 -0.025744 3.546871 7 6 0 3.603179 0.140178 2.168624 8 6 0 2.420210 0.138077 1.426093 9 1 0 2.465606 0.277052 0.354410 10 1 0 4.550803 0.291093 1.670772 11 6 0 4.844718 -0.064322 4.366768 12 6 0 5.247739 -1.510949 4.698848 13 6 0 6.477685 -1.620723 5.584342 14 8 0 7.190550 -0.662094 5.811760 15 6 0 6.798142 -2.984310 6.150704 16 1 0 7.662102 -2.921331 6.809610 17 1 0 5.941138 -3.392817 6.691413 18 1 0 7.017114 -3.676084 5.331185 19 1 0 4.417888 -2.048421 5.167725 20 1 0 5.461402 -2.046446 3.765031 21 8 0 5.882586 0.591190 3.655441 22 1 0 6.646902 0.595170 4.249702 23 1 0 4.660400 0.461612 5.312901 24 1 0 2.273358 -0.298990 5.261193 25 8 0 -0.031128 -0.358506 4.098909 26 1 0 -0.732429 -0.317462 3.433845 27 1 0 -1.148777 0.093126 -0.212109 28 1 0 0.313422 1.110907 -0.229768 29 1 0 0.446441 -0.653855 -0.476354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421196 0.000000 3 C 2.397667 1.373917 0.000000 4 C 3.644077 2.332045 1.403855 0.000000 5 C 4.805835 3.614883 2.412040 1.383127 0.000000 6 C 5.067359 4.165825 2.796998 2.417347 1.397732 7 C 4.260404 3.710094 2.410977 2.780608 2.402140 8 C 2.865424 2.461263 1.386349 2.412149 2.778569 9 H 2.581660 2.752325 2.148301 3.398238 3.860072 10 H 4.921548 4.601956 3.388475 3.861514 3.382629 11 C 6.561224 5.678724 4.311244 3.795736 2.516042 12 C 7.269235 6.364080 5.050297 4.467222 3.236594 13 C 8.768262 7.864975 6.539254 5.899428 4.598132 14 O 9.320896 8.455466 7.093996 6.488657 5.139629 15 C 9.717764 8.789459 7.532674 6.839611 5.618553 16 H 10.731857 9.800854 8.521323 7.804035 6.534393 17 H 9.641525 8.614267 7.427774 6.595696 5.433976 18 H 9.642278 8.820828 7.600747 7.062870 5.946671 19 H 7.162439 6.126705 4.903595 4.116795 2.957644 20 H 7.029593 6.282587 5.009708 4.689456 3.657482 21 O 6.993868 6.343354 4.984638 4.790188 3.667394 22 H 7.954506 7.268695 5.902411 5.598370 4.379809 23 H 7.098435 6.094925 4.772614 4.014995 2.662621 24 H 5.738273 4.453577 3.383779 2.121735 1.084623 25 O 4.077161 2.657003 2.401785 1.364658 2.377117 26 H 3.470909 2.111066 2.386944 1.898486 3.163775 27 H 1.087843 2.014947 3.272965 4.345607 5.618451 28 H 1.093657 2.081719 2.712117 4.003068 5.027282 29 H 1.093724 2.081943 2.720260 4.023183 5.051244 6 7 8 9 10 6 C 0.000000 7 C 1.388556 0.000000 8 C 2.418752 1.396700 0.000000 9 H 3.392173 2.145735 1.081610 0.000000 10 H 2.139828 1.081029 2.150048 2.465979 0.000000 11 C 1.514730 2.532800 3.816644 4.677149 2.735160 12 C 2.518361 3.439888 4.628729 5.459978 3.591980 13 C 3.891049 4.799030 6.070216 6.859339 4.762767 14 O 4.316372 5.175453 6.529203 7.279407 5.002461 15 C 5.093454 5.985580 7.158040 7.937529 5.987369 16 H 5.980104 6.883781 8.112932 8.882727 6.812306 17 H 5.180712 6.197074 7.251741 8.105854 6.380522 18 H 5.327283 6.018356 7.136462 7.817404 5.934628 19 H 2.726628 3.801094 4.771928 5.690978 4.209474 20 H 2.775243 3.283722 4.414931 5.099586 3.267905 21 O 2.394326 2.758575 4.142867 4.761433 2.408862 22 H 3.215065 3.715125 5.103589 5.723437 3.337210 23 H 2.131137 3.332794 4.497822 5.425663 3.647766 24 H 2.167750 3.394889 3.862717 4.944219 4.292561 25 O 3.659989 4.145222 3.660546 4.545205 5.226081 26 H 4.315440 4.539572 3.765331 4.479262 5.602795 27 H 6.035440 5.315184 3.927263 3.663132 6.005801 28 H 5.115767 4.185344 2.850760 2.380856 4.715883 29 H 5.133013 4.194209 2.853459 2.373559 4.727459 11 12 13 14 15 11 C 0.000000 12 C 1.537997 0.000000 13 C 2.563485 1.519513 0.000000 14 O 2.819266 2.394503 1.216086 0.000000 15 C 3.940130 2.585039 1.510903 2.379402 0.000000 16 H 4.697620 3.503376 2.143760 2.514402 1.088371 17 H 4.205353 2.827109 2.157268 3.129165 1.092566 18 H 4.323683 2.866766 2.139996 3.056987 1.094582 19 H 2.181826 1.094245 2.144589 3.166124 2.740026 20 H 2.161296 1.097461 2.126961 3.015872 2.891003 21 O 1.418751 2.431198 2.994556 2.816240 4.455198 22 H 1.922628 2.568098 2.592312 2.077569 4.055781 23 H 1.098066 2.147796 2.777108 2.813048 4.140801 24 H 2.732574 3.260678 4.419024 4.961225 5.336276 25 O 4.892051 5.436404 6.794435 7.428234 7.598923 26 H 5.660300 6.227926 7.636026 8.279303 8.438181 27 H 7.544063 8.222285 9.731344 10.315121 10.635296 28 H 6.560637 7.450696 8.903024 9.324082 9.976614 29 H 6.568730 7.111244 8.604812 9.220817 9.470640 16 17 18 19 20 16 H 0.000000 17 H 1.788292 0.000000 18 H 1.780843 1.757323 0.000000 19 H 3.739343 2.539551 3.071153 0.000000 20 H 3.857197 3.256774 2.743866 1.748277 0.000000 21 O 5.045124 5.009279 4.722807 3.376372 2.673300 22 H 4.466491 4.729070 4.421569 3.577686 2.935720 23 H 4.763891 4.289197 4.761824 2.525896 3.054154 24 H 6.189736 5.006986 5.823477 2.769161 3.931377 25 O 8.549957 7.183041 7.886859 4.877696 5.755736 26 H 9.415099 8.037790 8.656539 5.703361 6.439147 27 H 11.662893 10.491773 10.564887 8.032222 8.005615 28 H 10.945999 9.992872 9.938762 7.480704 7.240788 29 H 10.502023 9.437717 9.275512 7.040798 6.714052 21 22 23 24 25 21 O 0.000000 22 H 0.968164 0.000000 23 H 2.063421 2.257082 0.000000 24 H 4.049369 4.577174 2.505825 0.000000 25 O 6.005881 6.747467 4.914957 2.581685 0.000000 26 H 6.680807 7.480177 5.763716 3.517712 0.967378 27 H 8.040278 8.996244 8.025463 6.466977 4.476381 28 H 6.810327 7.774613 7.073824 5.998317 4.584249 29 H 6.940716 7.895656 7.246875 6.031832 4.609592 26 27 28 29 26 H 0.000000 27 H 3.692547 0.000000 28 H 4.068919 1.781632 0.000000 29 H 4.097871 1.781159 1.786865 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 -4.818889 -0.819120 0.771016 2 8 0 -3.994985 0.237874 0.298002 3 6 0 -2.660114 -0.020173 0.100060 4 6 0 -1.931364 1.071017 -0.398975 5 6 0 -0.577399 0.938815 -0.648660 6 6 0 0.080150 -0.269642 -0.401852 7 6 0 -0.646752 -1.346461 0.088211 8 6 0 -2.015591 -1.224402 0.337515 9 1 0 -2.565451 -2.077467 0.711430 10 1 0 -0.150734 -2.291602 0.259387 11 6 0 1.572174 -0.368770 -0.643611 12 6 0 2.365365 0.259145 0.514838 13 6 0 3.869954 0.261076 0.302410 14 8 0 4.390979 -0.375688 -0.593096 15 6 0 4.700728 1.067627 1.273038 16 1 0 5.749260 1.036162 0.982967 17 1 0 4.353084 2.102470 1.317131 18 1 0 4.590498 0.651256 2.279316 19 1 0 2.028140 1.282018 0.708188 20 1 0 2.160169 -0.302479 1.435107 21 8 0 1.931936 -1.730632 -0.813186 22 1 0 2.875673 -1.728421 -1.029278 23 1 0 1.810033 0.189517 -1.558754 24 1 0 -0.046824 1.794219 -1.052616 25 8 0 -2.553926 2.259430 -0.648742 26 1 0 -3.491284 2.152503 -0.434856 27 1 0 -5.823104 -0.407763 0.846767 28 1 0 -4.820319 -1.659769 0.071450 29 1 0 -4.490749 -1.163188 1.755990 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4647564 0.2505247 0.2316282 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 976.5409623082 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= 1.48D-06 NBF= 489 NBsUse= 488 1.00D-06 EigRej= 8.47D-07 NBFU= 488 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262018/Gau-993564.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999985 0.005496 0.000155 0.000393 Ang= 0.63 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) = -728.716732087 A.U. after 12 cycles NFock= 12 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 0.000002086 -0.000003664 -0.000012915 2 8 -0.000020287 0.000015805 -0.000005742 3 6 0.000062710 -0.000009968 0.000008295 4 6 -0.000070516 0.000006299 0.000003349 5 6 0.000066639 -0.000016002 0.000005305 6 6 0.000268643 -0.000155320 0.000073934 7 6 -0.000065621 0.000033861 -0.000104230 8 6 -0.000029293 -0.000001277 0.000031323 9 1 0.000002752 0.000002061 0.000000755 10 1 -0.000001797 -0.000022447 0.000035846 11 6 -0.001549904 -0.000362644 0.000266955 12 6 0.000679957 -0.000462512 -0.000250907 13 6 -0.000129544 0.000198741 -0.000173232 14 8 -0.000243451 0.000135588 0.000287912 15 6 0.000404210 -0.000210183 -0.000459597 16 1 -0.000039126 0.000040784 0.000007670 17 1 -0.000105877 0.000106792 0.000165712 18 1 -0.000284898 -0.000159280 0.000107497 19 1 -0.000015230 0.000092973 0.000321202 20 1 -0.000045498 0.000002060 0.000120353 21 8 0.000850101 0.001014009 -0.000280268 22 1 0.000379073 -0.000308086 -0.000223085 23 1 -0.000060241 0.000073380 0.000077975 24 1 -0.000075038 -0.000009462 -0.000004614 25 8 0.000028055 -0.000002898 0.000008354 26 1 -0.000005918 -0.000000288 -0.000009912 27 1 0.000001008 0.000000555 0.000000993 28 1 -0.000002836 0.000000234 0.000000032 29 1 -0.000000161 0.000000892 0.000001040 ------------------------------------------------------------------- Cartesian Forces: Max 0.001549904 RMS 0.000275138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001478620 RMS 0.000162546 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 8 9 10 11 12 DE= -1.09D-05 DEPred=-1.11D-05 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 1.19D-01 DXNew= 1.0896D+00 3.5724D-01 Trust test= 9.89D-01 RLast= 1.19D-01 DXMaxT set to 6.48D-01 ITU= 1 1 1 1 -1 0 0 1 1 -1 1 0 Eigenvalues --- 0.00070 0.00582 0.00636 0.00794 0.01416 Eigenvalues --- 0.01542 0.02041 0.02112 0.02141 0.02168 Eigenvalues --- 0.02173 0.02179 0.02187 0.02212 0.02229 Eigenvalues --- 0.02238 0.02926 0.03883 0.05223 0.05697 Eigenvalues --- 0.05909 0.06016 0.07268 0.07487 0.08969 Eigenvalues --- 0.09664 0.10108 0.10653 0.13338 0.15906 Eigenvalues --- 0.15995 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16006 0.16479 0.16555 Eigenvalues --- 0.19087 0.20555 0.22399 0.23577 0.23940 Eigenvalues --- 0.24630 0.24947 0.25000 0.25001 0.25006 Eigenvalues --- 0.25371 0.26745 0.29853 0.31254 0.31432 Eigenvalues --- 0.33685 0.34027 0.34266 0.34335 0.34374 Eigenvalues --- 0.34385 0.34547 0.35009 0.35066 0.35493 Eigenvalues --- 0.35748 0.35822 0.41968 0.42330 0.42515 Eigenvalues --- 0.42809 0.45794 0.46804 0.47339 0.48063 Eigenvalues --- 0.50278 0.52228 0.53307 0.53928 0.59789 Eigenvalues --- 0.97398 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 RFO step: Lambda=-3.26761881D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.07880 -2.00000 1.44401 -0.52281 Iteration 1 RMS(Cart)= 0.01942358 RMS(Int)= 0.00033315 Iteration 2 RMS(Cart)= 0.00036482 RMS(Int)= 0.00000469 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000469 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68567 0.00001 -0.00001 0.00003 0.00002 2.68569 R2 2.05572 -0.00000 -0.00000 0.00000 -0.00000 2.05572 R3 2.06671 -0.00000 -0.00000 -0.00000 -0.00000 2.06671 R4 2.06684 -0.00000 -0.00000 -0.00000 -0.00001 2.06683 R5 2.59633 0.00003 -0.00003 0.00001 -0.00002 2.59631 R6 2.65290 -0.00001 -0.00007 0.00016 0.00009 2.65299 R7 2.61982 -0.00004 0.00009 -0.00022 -0.00013 2.61969 R8 2.61373 0.00003 0.00003 -0.00015 -0.00012 2.61361 R9 2.57883 -0.00002 -0.00002 0.00002 0.00000 2.57883 R10 2.64133 0.00005 -0.00015 0.00034 0.00019 2.64152 R11 2.04964 0.00000 -0.00001 0.00001 0.00000 2.04964 R12 2.62399 0.00006 0.00006 -0.00012 -0.00006 2.62393 R13 2.86243 -0.00016 -0.00026 0.00028 0.00002 2.86245 R14 2.63938 -0.00001 -0.00013 0.00022 0.00009 2.63947 R15 2.04285 -0.00002 0.00007 -0.00013 -0.00006 2.04279 R16 2.04395 -0.00000 -0.00001 0.00001 -0.00000 2.04394 R17 2.90639 0.00032 -0.00063 0.00135 0.00073 2.90712 R18 2.68105 0.00148 0.00099 -0.00104 -0.00005 2.68100 R19 2.07504 0.00011 -0.00027 0.00064 0.00037 2.07542 R20 2.87146 -0.00037 -0.00051 0.00023 -0.00027 2.87119 R21 2.06782 0.00010 0.00063 -0.00089 -0.00025 2.06757 R22 2.07390 -0.00011 -0.00040 0.00053 0.00013 2.07403 R23 2.29807 0.00002 -0.00021 0.00030 0.00010 2.29817 R24 2.85519 0.00013 0.00010 -0.00041 -0.00031 2.85489 R25 2.05672 -0.00002 0.00008 -0.00011 -0.00003 2.05670 R26 2.06465 0.00013 0.00001 0.00046 0.00047 2.06512 R27 2.06846 -0.00004 -0.00008 -0.00012 -0.00020 2.06826 R28 1.82956 0.00016 -0.00068 0.00083 0.00015 1.82972 R29 1.82808 0.00001 0.00002 -0.00001 0.00000 1.82808 A1 1.85157 -0.00000 -0.00002 0.00001 -0.00001 1.85156 A2 1.93857 0.00000 -0.00000 -0.00000 -0.00001 1.93856 A3 1.93882 -0.00000 -0.00001 -0.00001 -0.00002 1.93880 A4 1.91134 -0.00000 -0.00000 0.00001 0.00000 1.91134 A5 1.91050 0.00000 0.00001 0.00001 0.00001 1.91051 A6 1.91202 0.00000 0.00002 -0.00001 0.00001 1.91203 A7 2.06180 0.00001 0.00001 -0.00002 -0.00001 2.06180 A8 1.99279 -0.00000 -0.00006 0.00005 -0.00001 1.99278 A9 2.20206 -0.00001 0.00003 0.00001 0.00003 2.20209 A10 2.08831 0.00001 0.00003 -0.00006 -0.00003 2.08829 A11 2.09213 -0.00000 0.00001 0.00000 0.00001 2.09214 A12 2.10034 0.00001 0.00003 -0.00007 -0.00004 2.10030 A13 2.09068 -0.00001 -0.00004 0.00007 0.00003 2.09071 A14 2.10748 0.00001 -0.00007 0.00013 0.00006 2.10753 A15 2.06090 -0.00008 0.00007 -0.00022 -0.00015 2.06075 A16 2.11473 0.00007 0.00001 0.00008 0.00009 2.11482 A17 2.07891 -0.00006 0.00011 -0.00023 -0.00012 2.07879 A18 2.08494 0.00002 -0.00004 -0.00003 -0.00007 2.08486 A19 2.11908 0.00004 -0.00008 0.00028 0.00020 2.11929 A20 2.10398 0.00002 -0.00005 0.00010 0.00005 2.10403 A21 2.08713 -0.00004 0.00007 -0.00017 -0.00010 2.08704 A22 2.09189 0.00002 -0.00003 0.00008 0.00005 2.09194 A23 2.09552 0.00001 -0.00003 0.00006 0.00003 2.09554 A24 2.10361 -0.00000 0.00004 -0.00001 0.00003 2.10364 A25 2.08405 -0.00001 -0.00000 -0.00005 -0.00006 2.08399 A26 1.94020 -0.00002 -0.00033 0.00123 0.00091 1.94111 A27 1.90887 0.00009 -0.00023 0.00048 0.00025 1.90912 A28 1.88927 0.00004 0.00015 0.00031 0.00047 1.88973 A29 1.92959 -0.00007 0.00035 -0.00166 -0.00131 1.92828 A30 1.88436 -0.00004 -0.00022 0.00079 0.00056 1.88493 A31 1.91081 -0.00001 0.00029 -0.00115 -0.00086 1.90995 A32 1.98874 0.00011 -0.00091 -0.00027 -0.00116 1.98758 A33 1.93456 -0.00005 -0.00092 0.00279 0.00189 1.93645 A34 1.90313 0.00002 0.00153 -0.00351 -0.00197 1.90116 A35 1.90569 -0.00016 -0.00106 0.00253 0.00149 1.90718 A36 1.87865 -0.00000 0.00176 -0.00307 -0.00129 1.87736 A37 1.84687 0.00008 -0.00034 0.00145 0.00108 1.84795 A38 2.12530 0.00009 -0.00003 -0.00043 -0.00047 2.12483 A39 2.04353 -0.00032 -0.00021 0.00010 -0.00012 2.04341 A40 2.11414 0.00024 0.00025 0.00042 0.00066 2.11480 A41 1.92099 -0.00004 0.00013 0.00042 0.00054 1.92153 A42 1.93541 -0.00026 0.00025 -0.00419 -0.00393 1.93148 A43 1.90938 0.00030 -0.00062 0.00368 0.00306 1.91244 A44 1.92270 0.00001 0.00014 -0.00158 -0.00145 1.92125 A45 1.90820 0.00007 -0.00021 0.00274 0.00254 1.91074 A46 1.86622 -0.00008 0.00028 -0.00096 -0.00068 1.86555 A47 1.84592 0.00039 -0.00169 0.00262 0.00093 1.84685 A48 1.88107 -0.00000 0.00018 -0.00022 -0.00004 1.88103 D1 -3.13212 -0.00000 -0.00006 0.00004 -0.00003 -3.13215 D2 -1.05652 -0.00000 -0.00008 0.00005 -0.00003 -1.05655 D3 1.07634 0.00000 -0.00006 0.00003 -0.00003 1.07630 D4 3.11540 0.00001 0.00001 0.00008 0.00009 3.11549 D5 -0.01820 0.00001 0.00010 -0.00006 0.00004 -0.01815 D6 -3.13551 0.00000 0.00034 -0.00048 -0.00014 -3.13565 D7 -0.00250 0.00000 -0.00007 0.00017 0.00010 -0.00240 D8 -0.00134 0.00000 0.00025 -0.00034 -0.00009 -0.00144 D9 3.13166 0.00000 -0.00016 0.00030 0.00014 3.13181 D10 3.13977 -0.00000 0.00005 -0.00019 -0.00015 3.13962 D11 0.00357 -0.00000 -0.00005 -0.00003 -0.00008 0.00349 D12 0.00657 -0.00000 0.00014 -0.00034 -0.00019 0.00637 D13 -3.12963 -0.00000 0.00005 -0.00018 -0.00013 -3.12976 D14 -0.00708 0.00000 -0.00056 0.00093 0.00037 -0.00671 D15 3.12058 0.00000 -0.00009 0.00025 0.00015 3.12074 D16 -3.14013 0.00000 -0.00015 0.00028 0.00013 -3.14000 D17 -0.01247 -0.00000 0.00031 -0.00040 -0.00008 -0.01255 D18 -0.01483 -0.00000 0.00009 0.00005 0.00015 -0.01468 D19 3.11818 0.00000 -0.00032 0.00070 0.00038 3.11857 D20 0.01014 -0.00001 0.00047 -0.00081 -0.00034 0.00980 D21 -3.10739 -0.00001 0.00069 -0.00167 -0.00098 -3.10838 D22 -3.11709 -0.00000 -0.00001 -0.00011 -0.00012 -3.11721 D23 0.04856 -0.00001 0.00021 -0.00097 -0.00076 0.04780 D24 -0.00485 0.00001 -0.00007 0.00012 0.00005 -0.00480 D25 3.11610 0.00001 -0.00041 0.00094 0.00053 3.11663 D26 3.11220 0.00001 -0.00029 0.00099 0.00070 3.11290 D27 -0.05004 0.00001 -0.00063 0.00181 0.00117 -0.04886 D28 1.37882 -0.00001 0.00317 -0.00933 -0.00616 1.37266 D29 -2.76875 -0.00004 0.00324 -0.01028 -0.00704 -2.77579 D30 -0.68800 0.00003 0.00354 -0.01120 -0.00766 -0.69566 D31 -1.73815 -0.00001 0.00340 -0.01020 -0.00680 -1.74495 D32 0.39747 -0.00004 0.00346 -0.01115 -0.00769 0.38979 D33 2.47822 0.00003 0.00377 -0.01208 -0.00831 2.46991 D34 -0.00346 -0.00000 -0.00024 0.00045 0.00021 -0.00324 D35 3.13280 -0.00000 -0.00014 0.00029 0.00015 3.13295 D36 -3.12435 -0.00000 0.00010 -0.00036 -0.00026 -3.12461 D37 0.01191 -0.00001 0.00020 -0.00052 -0.00032 0.01158 D38 -3.08727 0.00008 -0.00469 0.00896 0.00427 -3.08300 D39 -0.92946 -0.00009 -0.00744 0.01431 0.00686 -0.92260 D40 1.09687 -0.00001 -0.00750 0.01557 0.00808 1.10495 D41 1.07233 0.00002 -0.00441 0.00865 0.00424 1.07657 D42 -3.05304 -0.00015 -0.00716 0.01400 0.00683 -3.04621 D43 -1.02671 -0.00007 -0.00722 0.01526 0.00805 -1.01866 D44 -1.01750 0.00009 -0.00483 0.01054 0.00571 -1.01179 D45 1.14031 -0.00007 -0.00758 0.01589 0.00831 1.14861 D46 -3.11655 0.00001 -0.00763 0.01715 0.00953 -3.10702 D47 3.06906 0.00031 0.00112 0.00235 0.00347 3.07253 D48 -1.07217 0.00031 0.00078 0.00313 0.00391 -1.06826 D49 1.00168 0.00021 0.00090 0.00237 0.00326 1.00495 D50 -0.20206 0.00002 0.01339 -0.03167 -0.01828 -0.22034 D51 2.96190 -0.00006 0.01370 -0.03611 -0.02241 2.93948 D52 -2.37542 0.00012 0.01602 -0.03711 -0.02108 -2.39649 D53 0.78854 0.00005 0.01633 -0.04155 -0.02521 0.76333 D54 1.91067 0.00011 0.01606 -0.03848 -0.02242 1.88825 D55 -1.20856 0.00003 0.01637 -0.04292 -0.02656 -1.23511 D56 -3.08489 0.00005 0.00910 -0.04416 -0.03506 -3.11995 D57 -0.95292 -0.00014 0.00954 -0.04869 -0.03915 -0.99207 D58 1.10129 -0.00021 0.00965 -0.05011 -0.04045 1.06083 D59 0.07892 -0.00003 0.00940 -0.04856 -0.03916 0.03976 D60 2.21089 -0.00022 0.00985 -0.05309 -0.04324 2.16764 D61 -2.01809 -0.00028 0.00996 -0.05451 -0.04455 -2.06264 Item Value Threshold Converged? Maximum Force 0.001479 0.000450 NO RMS Force 0.000163 0.000300 YES Maximum Displacement 0.103737 0.001800 NO RMS Displacement 0.019444 0.001200 NO Predicted change in Energy=-1.637426D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.097634 0.144670 0.054379 2 8 0 -0.033790 -0.057609 1.459667 3 6 0 1.200955 -0.036184 2.061805 4 6 0 1.164768 -0.211595 3.454235 5 6 0 2.341809 -0.202831 4.180434 6 6 0 3.573631 -0.028822 3.543042 7 6 0 3.602625 0.147930 2.166118 8 6 0 2.418703 0.146472 1.425019 9 1 0 2.462219 0.293832 0.354379 10 1 0 4.548999 0.306369 1.668293 11 6 0 4.847722 -0.067384 4.361361 12 6 0 5.254269 -1.514042 4.690782 13 6 0 6.482068 -1.620729 5.579380 14 8 0 7.200743 -0.663714 5.795292 15 6 0 6.789236 -2.977795 6.167900 16 1 0 7.674099 -2.920136 6.798942 17 1 0 5.939435 -3.348646 6.746309 18 1 0 6.962638 -3.696674 5.361039 19 1 0 4.425189 -2.057660 5.153582 20 1 0 5.475497 -2.043507 3.755211 21 8 0 5.884379 0.589855 3.649918 22 1 0 6.650781 0.591193 4.241631 23 1 0 4.664736 0.457721 5.308442 24 1 0 2.278404 -0.321206 5.256714 25 8 0 -0.027105 -0.381117 4.096883 26 1 0 -0.729358 -0.338036 3.432949 27 1 0 -1.152110 0.099278 -0.209096 28 1 0 0.305826 1.123242 -0.220753 29 1 0 0.445864 -0.639010 -0.481049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421207 0.000000 3 C 2.397665 1.373908 0.000000 4 C 3.644120 2.332071 1.403902 0.000000 5 C 4.805826 3.614849 2.412034 1.383064 0.000000 6 C 5.067450 4.165905 2.797089 2.417418 1.397831 7 C 4.260443 3.710100 2.410975 2.780584 2.402115 8 C 2.865416 2.461214 1.386279 2.412112 2.778531 9 H 2.581684 2.752314 2.148255 3.398226 3.860034 10 H 4.921591 4.601952 3.388450 3.861462 3.382576 11 C 6.561372 5.678827 4.311362 3.795763 2.516084 12 C 7.272581 6.365915 5.052222 4.466479 3.234525 13 C 8.771246 7.865863 6.540205 5.897082 4.594478 14 O 9.320830 8.455973 7.094377 6.489835 5.140955 15 C 9.723883 8.789120 7.532727 6.830115 5.606251 16 H 10.736946 9.803748 8.524039 7.803502 6.532507 17 H 9.665991 8.628959 7.441114 6.593654 5.424277 18 H 9.631407 8.798494 7.581631 7.028298 5.912091 19 H 7.162964 6.125986 4.903176 4.114131 2.954298 20 H 7.038754 6.290116 5.016840 4.693492 3.659085 21 O 6.993609 6.343591 4.984827 4.791173 3.668733 22 H 7.954469 7.269372 5.903038 5.600071 4.381947 23 H 7.098123 6.095472 4.773089 4.016944 2.665468 24 H 5.738195 4.453458 3.383723 2.121586 1.084625 25 O 4.077164 2.656993 2.401802 1.364659 2.377082 26 H 3.470853 2.110994 2.386893 1.898462 3.163714 27 H 1.087842 2.014949 3.272958 4.345637 5.618426 28 H 1.093655 2.081720 2.712120 4.003137 5.027339 29 H 1.093721 2.081940 2.720233 4.023179 5.051166 6 7 8 9 10 6 C 0.000000 7 C 1.388524 0.000000 8 C 2.418803 1.396747 0.000000 9 H 3.392184 2.145743 1.081609 0.000000 10 H 2.139714 1.080998 2.150095 2.466005 0.000000 11 C 1.514741 2.532926 3.816801 4.677286 2.735240 12 C 2.519471 3.444417 4.632813 5.465194 3.598158 13 C 3.890996 4.803093 6.073932 6.864792 4.769388 14 O 4.316441 5.174565 6.528675 7.278327 5.000493 15 C 5.091801 5.994906 7.166417 7.951330 6.004237 16 H 5.981172 6.888613 8.118025 8.889639 6.819102 17 H 5.184513 6.218108 7.275131 8.137287 6.409266 18 H 5.314472 6.023137 7.135080 7.825890 5.957044 19 H 2.726751 3.803443 4.773507 5.693427 4.213217 20 H 2.778680 3.291696 4.423776 5.109663 3.276514 21 O 2.394524 2.757419 4.142183 4.760188 2.406334 22 H 3.215790 3.714228 5.103094 5.722168 3.334769 23 H 2.131636 3.331403 4.496945 5.424083 3.645132 24 H 2.167896 3.394912 3.862679 4.944183 4.292576 25 O 3.660075 4.145200 3.660489 4.545176 5.226032 26 H 4.315489 4.539505 3.765212 4.479175 5.602707 27 H 6.035526 5.315215 3.927246 3.663158 6.005840 28 H 5.115853 4.185364 2.850770 2.380909 4.715961 29 H 5.133085 4.194271 2.853449 2.373567 4.727487 11 12 13 14 15 11 C 0.000000 12 C 1.538382 0.000000 13 C 2.562721 1.519368 0.000000 14 O 2.819305 2.394110 1.216137 0.000000 15 C 3.937455 2.584680 1.510741 2.379737 0.000000 16 H 4.697702 3.503857 2.143998 2.514522 1.088357 17 H 4.200773 2.839087 2.154501 3.115156 1.092817 18 H 4.317867 2.851604 2.142001 3.073128 1.094477 19 H 2.183425 1.094111 2.145453 3.171527 2.732070 20 H 2.160227 1.097528 2.125917 3.007031 2.901702 21 O 1.418722 2.430395 2.994451 2.811917 4.459498 22 H 1.923300 2.565930 2.590489 2.071500 4.057999 23 H 1.098263 2.148698 2.774176 2.815310 4.129762 24 H 2.732668 3.255597 4.411764 4.963547 5.313693 25 O 4.892066 5.434073 6.789976 7.430091 7.582503 26 H 5.660302 6.226471 7.632636 8.280896 8.424817 27 H 7.544192 8.225163 9.733733 10.315279 10.639522 28 H 6.560653 7.454229 8.906003 9.323406 9.983386 29 H 6.569021 7.115777 8.609782 9.220709 9.482447 16 17 18 19 20 16 H 0.000000 17 H 1.787582 0.000000 18 H 1.782345 1.756998 0.000000 19 H 3.742525 2.548797 3.027879 0.000000 20 H 3.855727 3.296254 2.742851 1.748939 0.000000 21 O 5.043757 5.010235 4.739716 3.376326 2.666996 22 H 4.462785 4.722474 4.442536 3.577896 2.925669 23 H 4.763169 4.263889 4.747854 2.531502 3.053850 24 H 6.184370 4.978698 5.774661 2.763077 3.929661 25 O 8.547297 7.171142 7.838846 4.873431 5.758377 26 H 9.413567 8.032118 8.611898 5.699740 6.443036 27 H 11.667537 10.514554 10.549160 8.032244 8.014514 28 H 10.950638 10.013754 9.934844 7.481361 7.249971 29 H 10.509481 9.473972 9.270795 7.042489 6.724264 21 22 23 24 25 21 O 0.000000 22 H 0.968245 0.000000 23 H 2.062933 2.258379 0.000000 24 H 4.051528 4.580453 2.510773 0.000000 25 O 6.007346 6.749852 4.917814 2.581505 0.000000 26 H 6.682034 7.482239 5.766017 3.517533 0.967380 27 H 8.040201 8.996447 8.025422 6.466862 4.476368 28 H 6.810789 7.775243 7.072129 5.998344 4.584312 29 H 6.939197 7.894182 7.247062 6.031677 4.609519 26 27 28 29 26 H 0.000000 27 H 3.692486 0.000000 28 H 4.068965 1.781633 0.000000 29 H 4.097696 1.781165 1.786868 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 -4.822656 -0.811876 0.765500 2 8 0 -3.995356 0.242890 0.293405 3 6 0 -2.660667 -0.018336 0.098492 4 6 0 -1.928351 1.070886 -0.399755 5 6 0 -0.574190 0.935502 -0.646299 6 6 0 0.080155 -0.274405 -0.397523 7 6 0 -0.650285 -1.349170 0.091697 8 6 0 -2.019382 -1.223771 0.338177 9 1 0 -2.571903 -2.075323 0.711618 10 1 0 -0.156697 -2.295189 0.264827 11 6 0 1.572286 -0.377217 -0.637136 12 6 0 2.366602 0.257442 0.517372 13 6 0 3.870485 0.259719 0.301019 14 8 0 4.390976 -0.395782 -0.581249 15 6 0 4.700146 1.095477 1.247332 16 1 0 5.752588 1.032399 0.977318 17 1 0 4.370615 2.137311 1.231821 18 1 0 4.563835 0.734104 2.271398 19 1 0 2.027858 1.279868 0.709663 20 1 0 2.165384 -0.303881 1.438782 21 8 0 1.930873 -1.740671 -0.795833 22 1 0 2.875591 -1.742120 -1.007974 23 1 0 1.812100 0.173087 -1.556830 24 1 0 -0.040928 1.789556 -1.049581 25 8 0 -2.547697 2.260554 -0.651541 26 1 0 -3.485702 2.155896 -0.439366 27 1 0 -5.826086 -0.398173 0.838828 28 1 0 -4.824528 -1.653048 0.066568 29 1 0 -4.497349 -1.155923 1.751417 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4655043 0.2507515 0.2314162 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 976.5667307181 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= 1.48D-06 NBF= 489 NBsUse= 488 1.00D-06 EigRej= 8.46D-07 NBFU= 488 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262018/Gau-993564.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999993 0.003775 0.000120 0.000270 Ang= 0.43 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) = -728.716762329 A.U. after 11 cycles NFock= 11 Conv=0.57D-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 0.000002673 -0.000005487 -0.000007134 2 8 -0.000024453 0.000014152 -0.000006165 3 6 0.000044508 -0.000009732 0.000027820 4 6 -0.000067875 -0.000010221 -0.000023262 5 6 0.000105753 0.000013736 0.000019269 6 6 0.000239683 -0.000181594 0.000093166 7 6 -0.000047456 0.000011584 -0.000101115 8 6 -0.000002992 0.000009083 0.000032086 9 1 0.000003667 0.000000658 0.000000942 10 1 0.000004269 -0.000013120 0.000035549 11 6 -0.001281230 -0.000334840 0.000336553 12 6 0.000679544 -0.000344889 -0.000389946 13 6 -0.000243063 0.000270621 0.000074534 14 8 -0.000109821 0.000034513 0.000309490 15 6 0.000450424 -0.000253262 -0.000589968 16 1 -0.000055125 0.000036447 0.000011658 17 1 -0.000087418 0.000128228 0.000178063 18 1 -0.000270135 -0.000136071 0.000146201 19 1 -0.000041448 0.000115524 0.000314643 20 1 -0.000115650 -0.000042497 0.000140122 21 8 0.000748404 0.001138006 -0.000478490 22 1 0.000282829 -0.000386535 -0.000159397 23 1 -0.000155682 -0.000046630 0.000033925 24 1 -0.000068494 -0.000007572 -0.000001742 25 8 0.000016905 -0.000002592 0.000010342 26 1 -0.000006595 0.000000590 -0.000006583 27 1 0.000000655 0.000000242 0.000000340 28 1 -0.000002057 0.000000472 -0.000000546 29 1 0.000000181 0.000001187 -0.000000356 ------------------------------------------------------------------- Cartesian Forces: Max 0.001281230 RMS 0.000268896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001422374 RMS 0.000160512 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 10 11 12 13 DE= -3.02D-05 DEPred=-1.64D-05 R= 1.85D+00 TightC=F SS= 1.41D+00 RLast= 1.17D-01 DXNew= 1.0896D+00 3.5218D-01 Trust test= 1.85D+00 RLast= 1.17D-01 DXMaxT set to 6.48D-01 ITU= 1 1 1 1 1 -1 0 0 1 1 -1 1 0 Eigenvalues --- 0.00028 0.00399 0.00602 0.00795 0.01416 Eigenvalues --- 0.01541 0.02041 0.02111 0.02141 0.02168 Eigenvalues --- 0.02173 0.02180 0.02188 0.02212 0.02230 Eigenvalues --- 0.02239 0.02835 0.04229 0.05122 0.05278 Eigenvalues --- 0.05836 0.06232 0.07147 0.07394 0.08966 Eigenvalues --- 0.09640 0.10108 0.10653 0.13347 0.15930 Eigenvalues --- 0.15979 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16006 0.16341 0.16857 Eigenvalues --- 0.19342 0.20423 0.22398 0.23570 0.23977 Eigenvalues --- 0.24627 0.24936 0.24986 0.25000 0.25001 Eigenvalues --- 0.25010 0.27637 0.29820 0.30759 0.31309 Eigenvalues --- 0.33727 0.34028 0.34254 0.34354 0.34374 Eigenvalues --- 0.34385 0.34463 0.35011 0.35066 0.35492 Eigenvalues --- 0.35748 0.35822 0.42193 0.42329 0.42691 Eigenvalues --- 0.45565 0.46790 0.47303 0.48002 0.48565 Eigenvalues --- 0.50272 0.52210 0.53134 0.53930 0.55624 Eigenvalues --- 0.97384 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 RFO step: Lambda=-1.51616023D-04. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 2 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 0.00000 -2.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.10002107 RMS(Int)= 0.01083627 Iteration 2 RMS(Cart)= 0.01359138 RMS(Int)= 0.00025525 Iteration 3 RMS(Cart)= 0.00030288 RMS(Int)= 0.00004656 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00004656 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68569 0.00001 0.00005 0.00005 0.00010 2.68579 R2 2.05572 -0.00000 -0.00000 -0.00000 -0.00001 2.05572 R3 2.06671 -0.00000 -0.00001 -0.00001 -0.00002 2.06669 R4 2.06683 -0.00000 -0.00001 -0.00001 -0.00003 2.06681 R5 2.59631 0.00003 -0.00008 0.00001 -0.00007 2.59624 R6 2.65299 -0.00002 0.00044 0.00004 0.00048 2.65347 R7 2.61969 -0.00001 -0.00049 -0.00018 -0.00066 2.61903 R8 2.61361 0.00004 -0.00058 -0.00005 -0.00063 2.61298 R9 2.57883 -0.00001 0.00012 -0.00005 0.00007 2.57890 R10 2.64152 0.00002 0.00068 0.00027 0.00095 2.64246 R11 2.04964 0.00000 0.00003 0.00001 0.00004 2.04968 R12 2.62393 0.00004 -0.00049 0.00009 -0.00040 2.62353 R13 2.86245 -0.00021 0.00090 -0.00087 0.00003 2.86248 R14 2.63947 -0.00002 0.00050 0.00001 0.00051 2.63998 R15 2.04279 -0.00001 -0.00021 -0.00011 -0.00033 2.04246 R16 2.04394 -0.00000 -0.00000 -0.00000 -0.00001 2.04394 R17 2.90712 0.00027 0.00175 0.00164 0.00339 2.91051 R18 2.68100 0.00142 -0.00430 0.00322 -0.00107 2.67992 R19 2.07542 0.00003 0.00146 0.00035 0.00182 2.07723 R20 2.87119 -0.00018 0.00040 -0.00122 -0.00082 2.87037 R21 2.06757 0.00011 -0.00203 0.00051 -0.00152 2.06605 R22 2.07403 -0.00012 0.00130 -0.00059 0.00072 2.07474 R23 2.29817 0.00002 0.00058 -0.00001 0.00057 2.29874 R24 2.85489 0.00011 -0.00155 -0.00012 -0.00167 2.85322 R25 2.05670 -0.00004 -0.00014 -0.00013 -0.00027 2.05643 R26 2.06512 0.00012 0.00126 0.00136 0.00262 2.06775 R27 2.06826 -0.00006 -0.00047 -0.00078 -0.00126 2.06701 R28 1.82972 0.00013 0.00072 0.00024 0.00096 1.83067 R29 1.82808 0.00001 0.00000 0.00002 0.00002 1.82810 A1 1.85156 -0.00000 -0.00001 -0.00002 -0.00004 1.85153 A2 1.93856 0.00000 -0.00003 -0.00002 -0.00004 1.93852 A3 1.93880 0.00000 -0.00005 -0.00002 -0.00007 1.93874 A4 1.91134 -0.00000 0.00004 -0.00001 0.00003 1.91137 A5 1.91051 -0.00000 0.00004 0.00003 0.00007 1.91058 A6 1.91203 0.00000 0.00000 0.00004 0.00004 1.91208 A7 2.06180 0.00001 -0.00005 0.00000 -0.00004 2.06176 A8 1.99278 -0.00000 -0.00009 0.00001 -0.00008 1.99270 A9 2.20209 -0.00000 0.00017 0.00004 0.00021 2.20231 A10 2.08829 0.00001 -0.00008 -0.00005 -0.00014 2.08815 A11 2.09214 -0.00001 0.00001 0.00001 0.00003 2.09217 A12 2.10030 0.00001 -0.00022 0.00003 -0.00020 2.10011 A13 2.09071 -0.00001 0.00022 -0.00004 0.00017 2.09089 A14 2.10753 0.00000 0.00015 0.00013 0.00028 2.10781 A15 2.06075 -0.00007 -0.00011 -0.00068 -0.00079 2.05996 A16 2.11482 0.00007 -0.00004 0.00054 0.00050 2.11532 A17 2.07879 -0.00002 -0.00022 -0.00030 -0.00052 2.07827 A18 2.08486 -0.00000 -0.00035 -0.00014 -0.00050 2.08437 A19 2.11929 0.00002 0.00062 0.00046 0.00108 2.12037 A20 2.10403 0.00001 0.00007 0.00013 0.00020 2.10424 A21 2.08704 -0.00004 -0.00012 -0.00040 -0.00052 2.08651 A22 2.09194 0.00003 0.00009 0.00028 0.00036 2.09230 A23 2.09554 0.00001 0.00008 0.00008 0.00016 2.09570 A24 2.10364 -0.00000 0.00011 0.00005 0.00016 2.10379 A25 2.08399 -0.00001 -0.00019 -0.00012 -0.00031 2.08368 A26 1.94111 -0.00011 0.00315 0.00081 0.00395 1.94506 A27 1.90912 0.00001 0.00128 0.00024 0.00153 1.91065 A28 1.88973 0.00005 0.00026 0.00139 0.00163 1.89136 A29 1.92828 0.00011 -0.00471 -0.00133 -0.00604 1.92224 A30 1.88493 -0.00009 0.00154 0.00038 0.00191 1.88683 A31 1.90995 0.00003 -0.00148 -0.00148 -0.00297 1.90698 A32 1.98758 0.00037 -0.00537 0.00016 -0.00533 1.98225 A33 1.93645 -0.00016 0.00984 -0.00076 0.00909 1.94554 A34 1.90116 -0.00003 -0.01083 0.00032 -0.01064 1.89052 A35 1.90718 -0.00025 0.01113 -0.00249 0.00862 1.91580 A36 1.87736 -0.00005 -0.00847 0.00130 -0.00735 1.87001 A37 1.84795 0.00009 0.00371 0.00169 0.00548 1.85343 A38 2.12483 0.00030 -0.00238 0.00076 -0.00169 2.12314 A39 2.04341 -0.00039 0.00129 -0.00232 -0.00109 2.04232 A40 2.11480 0.00009 0.00129 0.00170 0.00292 2.11773 A41 1.92153 -0.00003 0.00149 0.00121 0.00249 1.92402 A42 1.93148 -0.00027 -0.01154 -0.01001 -0.02158 1.90990 A43 1.91244 0.00032 0.00933 0.00806 0.01730 1.92975 A44 1.92125 -0.00001 -0.00432 -0.00415 -0.00863 1.91262 A45 1.91074 0.00006 0.00750 0.00653 0.01379 1.92453 A46 1.86555 -0.00006 -0.00220 -0.00147 -0.00357 1.86197 A47 1.84685 0.00014 0.00205 0.00110 0.00315 1.85000 A48 1.88103 -0.00000 -0.00016 -0.00003 -0.00019 1.88084 D1 -3.13215 -0.00000 0.00010 -0.00025 -0.00015 -3.13230 D2 -1.05655 -0.00000 0.00012 -0.00028 -0.00016 -1.05671 D3 1.07630 -0.00000 0.00008 -0.00026 -0.00018 1.07612 D4 3.11549 0.00001 0.00010 0.00060 0.00070 3.11619 D5 -0.01815 0.00001 -0.00024 0.00056 0.00032 -0.01783 D6 -3.13565 0.00000 -0.00090 0.00007 -0.00084 -3.13648 D7 -0.00240 0.00000 0.00002 0.00027 0.00029 -0.00211 D8 -0.00144 0.00000 -0.00059 0.00010 -0.00048 -0.00192 D9 3.13181 0.00000 0.00034 0.00031 0.00065 3.13245 D10 3.13962 0.00000 -0.00015 -0.00028 -0.00044 3.13919 D11 0.00349 -0.00000 -0.00017 -0.00018 -0.00035 0.00314 D12 0.00637 0.00000 -0.00051 -0.00033 -0.00083 0.00554 D13 -3.12976 -0.00000 -0.00053 -0.00022 -0.00075 -3.13051 D14 -0.00671 -0.00000 0.00140 0.00028 0.00168 -0.00503 D15 3.12074 -0.00000 0.00069 0.00006 0.00076 3.12149 D16 -3.14000 -0.00000 0.00048 0.00007 0.00056 -3.13945 D17 -0.01255 0.00000 -0.00023 -0.00014 -0.00037 -0.01292 D18 -0.01468 0.00000 0.00064 0.00019 0.00083 -0.01385 D19 3.11857 -0.00000 0.00156 0.00040 0.00196 3.12053 D20 0.00980 -0.00000 -0.00110 -0.00043 -0.00153 0.00826 D21 -3.10838 -0.00000 -0.00365 -0.00129 -0.00495 -3.11332 D22 -3.11721 -0.00000 -0.00037 -0.00020 -0.00057 -3.11778 D23 0.04780 -0.00000 -0.00292 -0.00106 -0.00398 0.04382 D24 -0.00480 0.00000 -0.00001 0.00021 0.00020 -0.00459 D25 3.11663 0.00000 0.00184 0.00085 0.00268 3.11931 D26 3.11290 0.00001 0.00258 0.00108 0.00366 3.11656 D27 -0.04886 0.00001 0.00443 0.00171 0.00614 -0.04272 D28 1.37266 -0.00007 -0.02718 -0.00652 -0.03369 1.33897 D29 -2.77579 0.00000 -0.03016 -0.00749 -0.03765 -2.81344 D30 -0.69566 0.00007 -0.03106 -0.00832 -0.03939 -0.73505 D31 -1.74495 -0.00007 -0.02978 -0.00739 -0.03717 -1.78212 D32 0.38979 -0.00000 -0.03276 -0.00836 -0.04112 0.34866 D33 2.46991 0.00007 -0.03367 -0.00919 -0.04286 2.42705 D34 -0.00324 -0.00000 0.00081 0.00017 0.00098 -0.00227 D35 3.13295 -0.00000 0.00083 0.00007 0.00090 3.13385 D36 -3.12461 -0.00000 -0.00104 -0.00046 -0.00150 -3.12611 D37 0.01158 -0.00000 -0.00102 -0.00056 -0.00158 0.01000 D38 -3.08300 0.00012 0.02958 -0.00369 0.02592 -3.05709 D39 -0.92260 -0.00005 0.04803 -0.00748 0.04056 -0.88204 D40 1.10495 -0.00004 0.05173 -0.00567 0.04600 1.15095 D41 1.07657 0.00011 0.02905 -0.00363 0.02546 1.10203 D42 -3.04621 -0.00007 0.04750 -0.00742 0.04011 -3.00610 D43 -1.01866 -0.00006 0.05120 -0.00561 0.04554 -0.97312 D44 -1.01179 0.00007 0.03267 -0.00128 0.03143 -0.98036 D45 1.14861 -0.00011 0.05113 -0.00508 0.04607 1.19469 D46 -3.10702 -0.00010 0.05483 -0.00327 0.05151 -3.05552 D47 3.07253 0.00033 0.00564 0.01418 0.01981 3.09234 D48 -1.06826 0.00027 0.00734 0.01448 0.02181 -1.04645 D49 1.00495 0.00024 0.00544 0.01323 0.01868 1.02363 D50 -0.22034 -0.00004 -0.09446 -0.00932 -0.10382 -0.32416 D51 2.93948 -0.00005 -0.10527 -0.01779 -0.12307 2.81641 D52 -2.39649 0.00009 -0.11212 -0.00650 -0.11865 -2.51514 D53 0.76333 0.00008 -0.12293 -0.01497 -0.13790 0.62543 D54 1.88825 0.00013 -0.11766 -0.00790 -0.12554 1.76271 D55 -1.23511 0.00012 -0.12848 -0.01637 -0.14479 -1.37990 D56 -3.11995 0.00003 -0.12066 -0.07679 -0.19740 2.96584 D57 -0.99207 -0.00018 -0.13284 -0.08787 -0.22059 -1.21266 D58 1.06083 -0.00023 -0.13669 -0.09072 -0.22753 0.83330 D59 0.03976 0.00001 -0.13136 -0.08519 -0.21653 -0.17677 D60 2.16764 -0.00020 -0.14353 -0.09628 -0.23973 1.92791 D61 -2.06264 -0.00024 -0.14739 -0.09913 -0.24667 -2.30931 Item Value Threshold Converged? Maximum Force 0.001422 0.000450 NO RMS Force 0.000161 0.000300 YES Maximum Displacement 0.595787 0.001800 NO RMS Displacement 0.107482 0.001200 NO Predicted change in Energy=-8.759923D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.114908 0.189082 0.067724 2 8 0 -0.035826 -0.070724 1.462797 3 6 0 1.202582 -0.045775 2.057143 4 6 0 1.180980 -0.281459 3.441208 5 6 0 2.362719 -0.276844 4.159132 6 6 0 3.585837 -0.045520 3.522106 7 6 0 3.600007 0.190722 2.154113 8 6 0 2.410724 0.192311 1.421136 9 1 0 2.443114 0.385680 0.357449 10 1 0 4.538860 0.390956 1.657482 11 6 0 4.865519 -0.083790 4.331696 12 6 0 5.290587 -1.530630 4.644938 13 6 0 6.504210 -1.624037 5.553539 14 8 0 7.258548 -0.682599 5.709728 15 6 0 6.734002 -2.939616 6.257894 16 1 0 7.713601 -2.946837 6.731759 17 1 0 5.958776 -3.086908 7.015925 18 1 0 6.647361 -3.772506 5.554180 19 1 0 4.464820 -2.107093 5.070517 20 1 0 5.554402 -2.024881 3.700736 21 8 0 5.894787 0.584406 3.620861 22 1 0 6.671679 0.569781 4.199396 23 1 0 4.687974 0.434094 5.284884 24 1 0 2.309394 -0.443397 5.229587 25 8 0 -0.001858 -0.506876 4.083451 26 1 0 -0.709569 -0.452987 3.426119 27 1 0 -1.169995 0.129986 -0.190522 28 1 0 0.263583 1.187627 -0.168309 29 1 0 0.442686 -0.558298 -0.503858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421260 0.000000 3 C 2.397650 1.373872 0.000000 4 C 3.644329 2.332196 1.404154 0.000000 5 C 4.805762 3.614655 2.411984 1.382730 0.000000 6 C 5.067870 4.166273 2.797502 2.417756 1.398332 7 C 4.260706 3.710196 2.411013 2.780515 2.402000 8 C 2.865406 2.461002 1.385929 2.411933 2.778315 9 H 2.581873 2.752316 2.148030 3.398180 3.859818 10 H 4.921955 4.602043 3.388394 3.861241 3.382278 11 C 6.562055 5.679255 4.311861 3.795770 2.516159 12 C 7.288873 6.374012 5.060955 4.460747 3.221863 13 C 8.786029 7.868865 6.543925 5.882282 4.572882 14 O 9.325229 8.462784 7.100820 6.499533 5.151517 15 C 9.747540 8.778045 7.524443 6.770198 5.532023 16 H 10.748437 9.802428 8.524175 7.785056 6.509931 17 H 9.792816 8.710330 7.513946 6.593669 5.384176 18 H 9.566800 8.666464 7.467490 6.821538 5.702979 19 H 7.160605 6.117046 4.896085 4.095264 2.932450 20 H 7.088123 6.330699 5.055353 4.715262 3.667779 21 O 6.992675 6.344967 4.985893 4.796037 3.675186 22 H 7.954459 7.272541 5.905860 5.607784 4.391530 23 H 7.095524 6.097334 4.774572 4.026184 2.679470 24 H 5.737779 4.452825 3.383421 2.120811 1.084646 25 O 4.077156 2.656917 2.401918 1.364695 2.376944 26 H 3.470546 2.110613 2.386679 1.898374 3.163430 27 H 1.087838 2.014965 3.272921 4.345784 5.618280 28 H 1.093645 2.081730 2.712128 4.003554 5.027703 29 H 1.093707 2.081930 2.720082 4.023091 5.050665 6 7 8 9 10 6 C 0.000000 7 C 1.388314 0.000000 8 C 2.418993 1.397015 0.000000 9 H 3.392167 2.145790 1.081605 0.000000 10 H 2.139062 1.080824 2.150414 2.466225 0.000000 11 C 1.514757 2.533524 3.817540 4.677936 2.735600 12 C 2.524377 3.467754 4.653497 5.492077 3.630768 13 C 3.890417 4.825333 6.093645 6.894260 4.806460 14 O 4.322080 5.175906 6.531377 7.278497 4.996991 15 C 5.076542 6.038374 7.203745 8.017766 6.088937 16 H 5.979795 6.908022 8.134953 8.917148 6.853330 17 H 5.204581 6.320116 7.392132 8.291806 6.544052 18 H 5.233802 6.045990 7.123968 7.872244 6.079839 19 H 2.724018 3.812252 4.777505 5.702124 4.230194 20 H 2.797326 3.334756 4.471602 5.164154 3.323023 21 O 2.395373 2.751791 4.138988 4.754303 2.393913 22 H 3.218656 3.709722 5.100681 5.716224 3.322984 23 H 2.133570 3.323346 4.491422 5.414920 3.630722 24 H 2.168665 3.395045 3.862473 4.943984 4.292622 25 O 3.660534 4.145168 3.660237 4.545066 5.225853 26 H 4.315756 4.539252 3.764651 4.478784 5.602350 27 H 6.035921 5.315442 3.927197 3.663360 6.006184 28 H 5.116364 4.185593 2.850825 2.381154 4.716586 29 H 5.133295 4.194582 2.853452 2.373743 4.727696 11 12 13 14 15 11 C 0.000000 12 C 1.540178 0.000000 13 C 2.559408 1.518934 0.000000 14 O 2.825621 2.392865 1.216440 0.000000 15 C 3.918828 2.582696 1.509857 2.381126 0.000000 16 H 4.697755 3.497350 2.144907 2.525548 1.088216 17 H 4.173609 2.913771 2.139174 3.029235 1.094204 18 H 4.275050 2.773728 2.153233 3.153612 1.093813 19 H 2.190930 1.093307 2.150760 3.200421 2.692981 20 H 2.154183 1.097907 2.120305 2.956668 2.960955 21 O 1.418155 2.426348 2.997309 2.797948 4.480732 22 H 1.925324 2.552968 2.583522 2.047919 4.069050 23 H 1.099224 2.152397 2.758042 2.834669 4.063853 24 H 2.733003 3.226671 4.369822 4.978141 5.183212 25 O 4.892033 5.419715 6.762997 7.442389 7.484533 26 H 5.660211 6.216809 7.611563 8.292073 8.343202 27 H 7.544772 8.238837 9.744961 10.320542 10.652591 28 H 6.560820 7.471749 8.921347 9.326232 10.009823 29 H 6.570326 7.138464 8.635388 9.223886 9.537957 16 17 18 19 20 16 H 0.000000 17 H 1.783194 0.000000 18 H 1.790332 1.755248 0.000000 19 H 3.744259 2.641317 2.787654 0.000000 20 H 3.833959 3.504554 2.772004 1.752212 0.000000 21 O 5.045339 5.000910 4.825637 3.374978 2.632607 22 H 4.457024 4.670380 4.548790 3.576973 2.868666 23 H 4.762201 4.124185 4.648355 2.559958 3.050702 24 H 6.142408 4.847385 5.477799 2.727462 3.920275 25 O 8.514414 7.126368 7.552450 4.846257 5.772593 26 H 9.385964 8.018171 8.346992 5.675774 6.464023 27 H 11.674891 10.634879 10.456677 8.027091 8.062434 28 H 10.963918 10.115339 9.904666 7.480031 7.299485 29 H 10.532116 9.662724 9.248186 7.046274 6.779315 21 22 23 24 25 21 O 0.000000 22 H 0.968751 0.000000 23 H 2.061059 2.265344 0.000000 24 H 4.061948 4.595363 2.535881 0.000000 25 O 6.014591 6.760823 4.931874 2.580609 0.000000 26 H 6.688171 7.491785 5.777143 3.516636 0.967390 27 H 8.040167 8.997592 8.024235 6.466258 4.476268 28 H 6.814114 7.779607 7.062603 5.998572 4.584676 29 H 6.931413 7.886286 7.246850 6.030770 4.609084 26 27 28 29 26 H 0.000000 27 H 3.692146 0.000000 28 H 4.069220 1.781641 0.000000 29 H 4.096767 1.781195 1.786876 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 -4.842192 -0.777760 0.728801 2 8 0 -3.996356 0.267952 0.269422 3 6 0 -2.662891 -0.009418 0.089250 4 6 0 -1.911060 1.072448 -0.396513 5 6 0 -0.556026 0.921297 -0.626682 6 6 0 0.080564 -0.298151 -0.375624 7 6 0 -0.669137 -1.365070 0.100870 8 6 0 -2.039514 -1.223136 0.332331 9 1 0 -2.606603 -2.068956 0.696842 10 1 0 -0.188926 -2.317046 0.277847 11 6 0 1.573171 -0.419242 -0.603551 12 6 0 2.372113 0.243793 0.534089 13 6 0 3.872446 0.253350 0.297294 14 8 0 4.396228 -0.492660 -0.508216 15 6 0 4.688255 1.232839 1.106446 16 1 0 5.750256 1.028660 0.985298 17 1 0 4.470164 2.251663 0.772209 18 1 0 4.410983 1.182973 2.163357 19 1 0 2.022026 1.261057 0.728852 20 1 0 2.193762 -0.323381 1.457075 21 8 0 1.925036 -1.788645 -0.713503 22 1 0 2.875025 -1.805858 -0.902456 23 1 0 1.823187 0.095870 -1.541872 24 1 0 -0.008004 1.770691 -1.019948 25 8 0 -2.512655 2.270699 -0.650820 26 1 0 -3.454111 2.177014 -0.449009 27 1 0 -5.841132 -0.351691 0.791847 28 1 0 -4.846507 -1.616784 0.027318 29 1 0 -4.532522 -1.128674 1.717314 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4680251 0.2521220 0.2303524 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 976.7043761441 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= 1.47D-06 NBF= 489 NBsUse= 488 1.00D-06 EigRej= 8.37D-07 NBFU= 488 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262018/Gau-993564.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999853 0.017094 0.000784 0.001361 Ang= 1.97 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) = -728.716779326 A.U. after 13 cycles NFock= 13 Conv=0.44D-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 0.000005111 -0.000013573 0.000012416 2 8 -0.000026159 0.000013179 -0.000002814 3 6 -0.000047549 -0.000024193 0.000119343 4 6 -0.000079005 -0.000071152 -0.000147207 5 6 0.000265706 0.000164571 0.000089041 6 6 0.000067992 -0.000295956 0.000180461 7 6 0.000011220 -0.000086377 -0.000100599 8 6 0.000138392 0.000054415 0.000026683 9 1 0.000004931 -0.000005182 0.000002485 10 1 0.000039262 0.000032369 0.000017432 11 6 -0.000381431 -0.000354972 0.000653854 12 6 0.000875126 0.000302643 -0.000897084 13 6 -0.000976060 0.000617826 0.000637031 14 8 0.000292148 -0.000516556 0.000415184 15 6 0.000391728 -0.000654495 -0.001228404 16 1 -0.000069231 -0.000080819 0.000271757 17 1 0.000043062 0.000330325 0.000276040 18 1 0.000172856 0.000145808 0.000221206 19 1 -0.000168426 0.000212149 0.000493832 20 1 -0.000447401 -0.000412386 0.000253856 21 8 0.000505825 0.001805827 -0.001075118 22 1 -0.000019596 -0.000698295 -0.000041690 23 1 -0.000544117 -0.000470963 -0.000191300 24 1 -0.000038217 0.000000259 0.000004470 25 8 -0.000007346 -0.000001544 0.000012000 26 1 -0.000009390 0.000003408 0.000006996 27 1 0.000000212 -0.000000493 -0.000002332 28 1 -0.000000646 0.000002162 -0.000002981 29 1 0.000001001 0.000002014 -0.000004554 ------------------------------------------------------------------- Cartesian Forces: Max 0.001805827 RMS 0.000399498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001434656 RMS 0.000270742 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 13 14 DE= -1.70D-05 DEPred=-8.76D-05 R= 1.94D-01 Trust test= 1.94D-01 RLast= 6.53D-01 DXMaxT set to 6.48D-01 ITU= 0 1 1 1 1 1 -1 0 0 1 1 -1 1 0 Eigenvalues --- 0.00076 0.00393 0.00602 0.00796 0.01416 Eigenvalues --- 0.01541 0.02041 0.02111 0.02141 0.02168 Eigenvalues --- 0.02173 0.02179 0.02188 0.02212 0.02230 Eigenvalues --- 0.02239 0.02806 0.04208 0.05075 0.05288 Eigenvalues --- 0.05840 0.06225 0.07061 0.07530 0.09002 Eigenvalues --- 0.09583 0.10109 0.10654 0.13322 0.15928 Eigenvalues --- 0.15979 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16022 0.16346 0.16847 Eigenvalues --- 0.19312 0.20357 0.22398 0.23569 0.23971 Eigenvalues --- 0.24627 0.24951 0.24999 0.25001 0.25005 Eigenvalues --- 0.25036 0.27598 0.29817 0.30691 0.31309 Eigenvalues --- 0.33730 0.34028 0.34256 0.34362 0.34374 Eigenvalues --- 0.34385 0.34463 0.35014 0.35066 0.35492 Eigenvalues --- 0.35748 0.35822 0.42193 0.42329 0.42690 Eigenvalues --- 0.45514 0.46788 0.47253 0.47747 0.48152 Eigenvalues --- 0.50273 0.52205 0.53077 0.53929 0.55685 Eigenvalues --- 0.97389 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 RFO step: Lambda=-1.30406303D-04. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 6 DidBck=T Rises=F RFO-DIIS coefs: 0.61016 -0.93836 -1.67180 3.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.11813675 RMS(Int)= 0.00889232 Iteration 2 RMS(Cart)= 0.01093508 RMS(Int)= 0.00009960 Iteration 3 RMS(Cart)= 0.00012288 RMS(Int)= 0.00004185 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004185 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68579 -0.00001 -0.00008 0.00001 -0.00007 2.68573 R2 2.05572 0.00000 0.00000 -0.00000 0.00000 2.05572 R3 2.06669 0.00000 0.00001 -0.00000 0.00001 2.06670 R4 2.06681 0.00000 0.00002 -0.00000 0.00002 2.06683 R5 2.59624 0.00002 0.00012 0.00000 0.00012 2.59636 R6 2.65347 -0.00006 -0.00070 0.00007 -0.00062 2.65285 R7 2.61903 0.00011 0.00077 -0.00007 0.00069 2.61972 R8 2.61298 0.00009 0.00092 -0.00008 0.00083 2.61381 R9 2.57890 0.00002 -0.00020 0.00004 -0.00016 2.57874 R10 2.64246 -0.00014 -0.00107 0.00012 -0.00095 2.64151 R11 2.04968 0.00001 -0.00006 0.00001 -0.00005 2.04964 R12 2.62353 -0.00001 0.00078 -0.00010 0.00068 2.62421 R13 2.86248 -0.00039 -0.00133 0.00010 -0.00123 2.86125 R14 2.63998 -0.00009 -0.00080 0.00009 -0.00071 2.63927 R15 2.04246 0.00003 0.00035 -0.00004 0.00031 2.04277 R16 2.04394 -0.00000 0.00001 -0.00000 0.00000 2.04394 R17 2.91051 0.00017 -0.00273 0.00029 -0.00244 2.90807 R18 2.67992 0.00143 0.00677 -0.00117 0.00560 2.68553 R19 2.07723 -0.00030 -0.00228 0.00036 -0.00192 2.07531 R20 2.87037 0.00025 -0.00074 -0.00018 -0.00092 2.86945 R21 2.06605 0.00021 0.00321 -0.00035 0.00286 2.06891 R22 2.07474 -0.00014 -0.00202 0.00034 -0.00168 2.07306 R23 2.29874 -0.00017 -0.00093 0.00009 -0.00084 2.29790 R24 2.85322 0.00009 0.00247 -0.00003 0.00244 2.85566 R25 2.05643 0.00006 0.00027 0.00008 0.00036 2.05679 R26 2.06775 0.00012 -0.00212 0.00046 -0.00166 2.06608 R27 2.06701 -0.00027 0.00086 -0.00055 0.00031 2.06732 R28 1.83067 -0.00003 -0.00119 0.00038 -0.00081 1.82987 R29 1.82810 0.00000 -0.00000 0.00000 -0.00000 1.82810 A1 1.85153 0.00000 0.00002 -0.00001 0.00001 1.85154 A2 1.93852 0.00000 0.00004 0.00001 0.00005 1.93857 A3 1.93874 0.00001 0.00007 0.00000 0.00007 1.93881 A4 1.91137 -0.00000 -0.00006 0.00000 -0.00006 1.91131 A5 1.91058 -0.00000 -0.00007 0.00000 -0.00007 1.91052 A6 1.91208 -0.00000 -0.00000 -0.00001 -0.00001 1.91207 A7 2.06176 -0.00001 0.00008 0.00001 0.00008 2.06184 A8 1.99270 -0.00001 0.00015 -0.00003 0.00012 1.99283 A9 2.20231 0.00000 -0.00029 0.00003 -0.00026 2.20205 A10 2.08815 0.00001 0.00013 -0.00000 0.00013 2.08828 A11 2.09217 -0.00002 -0.00002 -0.00001 -0.00003 2.09214 A12 2.10011 0.00003 0.00035 -0.00002 0.00033 2.10043 A13 2.09089 -0.00001 -0.00034 0.00003 -0.00031 2.09058 A14 2.10781 -0.00004 -0.00024 0.00001 -0.00023 2.10759 A15 2.05996 -0.00002 0.00023 -0.00008 0.00015 2.06011 A16 2.11532 0.00006 0.00002 0.00006 0.00008 2.11540 A17 2.07827 0.00011 0.00033 -0.00000 0.00033 2.07860 A18 2.08437 -0.00002 0.00060 0.00002 0.00063 2.08499 A19 2.12037 -0.00009 -0.00102 -0.00001 -0.00102 2.11934 A20 2.10424 -0.00005 -0.00009 -0.00001 -0.00010 2.10413 A21 2.08651 -0.00000 0.00023 -0.00006 0.00017 2.08669 A22 2.09230 0.00006 -0.00019 0.00007 -0.00011 2.09219 A23 2.09570 -0.00000 -0.00014 0.00002 -0.00012 2.09558 A24 2.10379 0.00001 -0.00018 0.00002 -0.00016 2.10364 A25 2.08368 -0.00000 0.00031 -0.00004 0.00028 2.08396 A26 1.94506 -0.00041 -0.00474 0.00006 -0.00468 1.94038 A27 1.91065 -0.00032 -0.00210 0.00029 -0.00182 1.90883 A28 1.89136 0.00008 -0.00025 -0.00021 -0.00045 1.89092 A29 1.92224 0.00078 0.00723 -0.00035 0.00688 1.92913 A30 1.88683 -0.00026 -0.00212 -0.00015 -0.00225 1.88458 A31 1.90698 0.00013 0.00194 0.00036 0.00230 1.90928 A32 1.98225 0.00119 0.00819 -0.00037 0.00793 1.99018 A33 1.94554 -0.00050 -0.01515 0.00106 -0.01409 1.93144 A34 1.89052 -0.00006 0.01709 -0.00098 0.01623 1.90675 A35 1.91580 -0.00061 -0.01756 0.00137 -0.01619 1.89962 A36 1.87001 -0.00016 0.01341 -0.00177 0.01180 1.88180 A37 1.85343 0.00010 -0.00588 0.00059 -0.00537 1.84806 A38 2.12314 0.00095 0.00345 0.00024 0.00375 2.12689 A39 2.04232 -0.00028 -0.00172 0.00045 -0.00121 2.04110 A40 2.11773 -0.00067 -0.00196 -0.00069 -0.00260 2.11513 A41 1.92402 0.00021 -0.00229 0.00063 -0.00147 1.92255 A42 1.90990 -0.00041 0.01914 -0.00358 0.01559 1.92549 A43 1.92975 0.00026 -0.01562 0.00322 -0.01234 1.91741 A44 1.91262 -0.00019 0.00743 -0.00279 0.00478 1.91740 A45 1.92453 -0.00011 -0.01239 0.00151 -0.01066 1.91387 A46 1.86197 0.00022 0.00355 0.00090 0.00437 1.86634 A47 1.85000 -0.00060 -0.00275 0.00056 -0.00219 1.84781 A48 1.88084 0.00002 0.00025 -0.00002 0.00023 1.88108 D1 -3.13230 -0.00000 -0.00013 -0.00004 -0.00018 -3.13248 D2 -1.05671 -0.00000 -0.00017 -0.00004 -0.00021 -1.05692 D3 1.07612 -0.00000 -0.00010 -0.00004 -0.00014 1.07598 D4 3.11619 0.00001 -0.00027 0.00024 -0.00003 3.11616 D5 -0.01783 0.00001 0.00031 0.00013 0.00044 -0.01740 D6 -3.13648 0.00001 0.00145 -0.00024 0.00121 -3.13528 D7 -0.00211 -0.00001 0.00002 -0.00004 -0.00002 -0.00213 D8 -0.00192 0.00001 0.00091 -0.00014 0.00077 -0.00115 D9 3.13245 -0.00001 -0.00051 0.00006 -0.00045 3.13200 D10 3.13919 0.00001 0.00016 0.00011 0.00027 3.13945 D11 0.00314 -0.00000 0.00026 0.00001 0.00027 0.00341 D12 0.00554 0.00001 0.00076 -0.00001 0.00075 0.00629 D13 -3.13051 0.00000 0.00086 -0.00011 0.00076 -3.12975 D14 -0.00503 -0.00003 -0.00214 0.00020 -0.00195 -0.00698 D15 3.12149 -0.00001 -0.00107 0.00006 -0.00101 3.12048 D16 -3.13945 -0.00001 -0.00073 -0.00000 -0.00073 -3.14018 D17 -0.01292 0.00001 0.00034 -0.00014 0.00020 -0.01272 D18 -0.01385 0.00000 -0.00104 0.00013 -0.00092 -0.01477 D19 3.12053 -0.00001 -0.00247 0.00033 -0.00214 3.11839 D20 0.00826 0.00003 0.00167 -0.00010 0.00157 0.00983 D21 -3.11332 0.00003 0.00576 -0.00072 0.00505 -3.10828 D22 -3.11778 0.00001 0.00057 0.00004 0.00061 -3.11718 D23 0.04382 0.00000 0.00466 -0.00057 0.00408 0.04790 D24 -0.00459 -0.00000 0.00002 -0.00005 -0.00003 -0.00462 D25 3.11931 -0.00002 -0.00292 0.00035 -0.00257 3.11674 D26 3.11656 -0.00000 -0.00413 0.00058 -0.00355 3.11301 D27 -0.04272 -0.00002 -0.00708 0.00098 -0.00609 -0.04881 D28 1.33897 -0.00030 0.04361 -0.00448 0.03913 1.37810 D29 -2.81344 0.00020 0.04815 -0.00468 0.04347 -2.76997 D30 -0.73505 0.00022 0.04914 -0.00420 0.04494 -0.69011 D31 -1.78212 -0.00030 0.04778 -0.00511 0.04267 -1.73944 D32 0.34866 0.00020 0.05233 -0.00531 0.04702 0.39568 D33 2.42705 0.00021 0.05331 -0.00483 0.04848 2.47553 D34 -0.00227 -0.00002 -0.00123 0.00010 -0.00113 -0.00340 D35 3.13385 -0.00000 -0.00134 0.00020 -0.00114 3.13271 D36 -3.12611 0.00000 0.00172 -0.00030 0.00142 -3.12470 D37 0.01000 0.00001 0.00161 -0.00020 0.00141 0.01141 D38 -3.05709 0.00030 -0.04733 0.00128 -0.04607 -3.10316 D39 -0.88204 0.00001 -0.07639 0.00367 -0.07272 -0.95476 D40 1.15095 -0.00019 -0.08201 0.00439 -0.07757 1.07338 D41 1.10203 0.00044 -0.04641 0.00111 -0.04534 1.05670 D42 -3.00610 0.00015 -0.07547 0.00350 -0.07198 -3.07809 D43 -0.97312 -0.00005 -0.08109 0.00422 -0.07683 -1.04995 D44 -0.98036 -0.00001 -0.05171 0.00097 -0.05078 -1.03114 D45 1.19469 -0.00030 -0.08077 0.00336 -0.07743 1.11726 D46 -3.05552 -0.00050 -0.08639 0.00408 -0.08227 -3.13779 D47 3.09234 0.00043 -0.01038 0.00466 -0.00572 3.08662 D48 -1.04645 0.00022 -0.01298 0.00470 -0.00827 -1.05472 D49 1.02363 0.00044 -0.00999 0.00453 -0.00546 1.01816 D50 -0.32416 -0.00017 0.15160 -0.00689 0.14476 -0.17941 D51 2.81641 0.00003 0.16842 -0.01092 0.15751 2.97392 D52 -2.51514 0.00008 0.17920 -0.00910 0.17013 -2.34502 D53 0.62543 0.00028 0.19601 -0.01313 0.18288 0.80831 D54 1.76271 0.00036 0.18795 -0.00953 0.17839 1.94110 D55 -1.37990 0.00056 0.20476 -0.01356 0.19115 -1.18875 D56 2.96584 0.00008 0.19933 -0.02636 0.17293 3.13876 D57 -1.21266 -0.00028 0.21981 -0.03169 0.18801 -1.02465 D58 0.83330 -0.00010 0.22611 -0.03085 0.19536 1.02866 D59 -0.17677 0.00028 0.21599 -0.03037 0.18560 0.00882 D60 1.92791 -0.00009 0.23647 -0.03571 0.20068 2.12859 D61 -2.30931 0.00010 0.24277 -0.03487 0.20803 -2.10128 Item Value Threshold Converged? Maximum Force 0.001435 0.000450 NO RMS Force 0.000271 0.000300 YES Maximum Displacement 0.570922 0.001800 NO RMS Displacement 0.119745 0.001200 NO Predicted change in Energy=-1.450789D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.088172 0.134406 0.046253 2 8 0 -0.030878 -0.056828 1.453387 3 6 0 1.201462 -0.035334 2.060493 4 6 0 1.158955 -0.200259 3.453948 5 6 0 2.333094 -0.189851 4.185010 6 6 0 3.568153 -0.024845 3.551509 7 6 0 3.603257 0.141298 2.173257 8 6 0 2.422460 0.138351 1.427394 9 1 0 2.470884 0.277607 0.355882 10 1 0 4.552324 0.292642 1.678379 11 6 0 4.838247 -0.061477 4.374943 12 6 0 5.242007 -1.508165 4.709970 13 6 0 6.481137 -1.618408 5.580654 14 8 0 7.188328 -0.657444 5.815323 15 6 0 6.809490 -2.985521 6.134508 16 1 0 7.715064 -2.938656 6.736474 17 1 0 5.979639 -3.359079 6.740445 18 1 0 6.949480 -3.695184 5.313797 19 1 0 4.417387 -2.035753 5.200162 20 1 0 5.436455 -2.054277 3.778630 21 8 0 5.879541 0.594805 3.664604 22 1 0 6.647990 0.586637 4.253732 23 1 0 4.652713 0.466182 5.320042 24 1 0 2.264148 -0.299813 5.261838 25 8 0 -0.035986 -0.361086 4.093024 26 1 0 -0.735478 -0.320577 3.426006 27 1 0 -1.141706 0.090620 -0.221224 28 1 0 0.319863 1.109327 -0.235013 29 1 0 0.454739 -0.655452 -0.480616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421225 0.000000 3 C 2.397734 1.373937 0.000000 4 C 3.644134 2.332064 1.403825 0.000000 5 C 4.805932 3.614944 2.412061 1.383171 0.000000 6 C 5.067632 4.166073 2.797225 2.417545 1.397827 7 C 4.260381 3.710041 2.410920 2.780547 2.402108 8 C 2.865457 2.461228 1.386297 2.412058 2.778515 9 H 2.581694 2.752305 2.148270 3.398166 3.860016 10 H 4.921695 4.602010 3.388489 3.861419 3.382452 11 C 6.560909 5.678370 4.310866 3.795350 2.515620 12 C 7.270427 6.365142 5.051235 4.467609 3.236559 13 C 8.766857 7.866334 6.540078 5.904206 4.603787 14 O 9.319692 8.456013 7.094247 6.491414 5.142943 15 C 9.714862 8.790949 7.533339 6.846287 5.626228 16 H 10.728153 9.808953 8.527666 7.826644 6.559840 17 H 9.686846 8.659340 7.468615 6.634622 5.465487 18 H 9.588604 8.767315 7.551040 7.014537 5.905298 19 H 7.181395 6.143414 4.919489 4.127430 2.963472 20 H 7.017299 6.268038 4.996329 4.673309 3.643087 21 O 6.994143 6.344065 4.985446 4.791705 3.669304 22 H 7.955078 7.270712 5.904389 5.602532 4.384744 23 H 7.099220 6.095949 4.773606 4.016566 2.664454 24 H 5.737969 4.453143 3.383469 2.121280 1.084622 25 O 4.077327 2.657119 2.401785 1.364612 2.377040 26 H 3.471130 2.111220 2.386991 1.898456 3.163749 27 H 1.087840 2.014945 3.273001 4.345635 5.618523 28 H 1.093652 2.081738 2.712344 4.003439 5.027679 29 H 1.093718 2.081957 2.720179 4.022924 5.051046 6 7 8 9 10 6 C 0.000000 7 C 1.388674 0.000000 8 C 2.418907 1.396639 0.000000 9 H 3.392272 2.145624 1.081608 0.000000 10 H 2.139628 1.080990 2.150144 2.466094 0.000000 11 C 1.514108 2.532536 3.816281 4.676776 2.734705 12 C 2.518742 3.441097 4.629921 5.461336 3.592925 13 C 3.891317 4.794696 6.067011 6.853849 4.753965 14 O 4.316330 5.172559 6.526921 7.275582 4.996547 15 C 5.093501 5.979000 7.152729 7.928684 5.974800 16 H 5.985914 6.871392 8.103453 8.863280 6.784433 17 H 5.205929 6.225676 7.287939 8.142450 6.402875 18 H 5.292487 5.981538 7.091828 7.773147 5.904691 19 H 2.735508 3.816348 4.789597 5.710303 4.224048 20 H 2.767803 3.279999 4.406824 5.093869 3.271204 21 O 2.395678 2.758850 4.143050 4.761008 2.407882 22 H 3.217518 3.714445 5.103356 5.721621 3.333270 23 H 2.131921 3.333041 4.498245 5.425756 3.647178 24 H 2.168240 3.395162 3.862643 4.944144 4.292777 25 O 3.660070 4.145115 3.660461 4.545169 5.225941 26 H 4.315605 4.539530 3.765321 4.479313 5.602776 27 H 6.035696 5.315147 3.927277 3.663171 6.005938 28 H 5.116198 4.185393 2.850843 2.380715 4.716118 29 H 5.133132 4.194165 2.853516 2.373851 4.727615 11 12 13 14 15 11 C 0.000000 12 C 1.538886 0.000000 13 C 2.564539 1.518448 0.000000 14 O 2.820062 2.394513 1.215994 0.000000 15 C 3.941053 2.582420 1.511148 2.380197 0.000000 16 H 4.704366 3.502718 2.145123 2.515929 1.088404 17 H 4.215751 2.844787 2.150942 3.100905 1.093325 18 H 4.306109 2.839564 2.145590 3.088113 1.093977 19 H 2.180796 1.094822 2.139629 3.155356 2.738105 20 H 2.164415 1.097015 2.128058 3.027923 2.881423 21 O 1.421120 2.433459 2.988558 2.811875 4.447917 22 H 1.926113 2.563812 2.578912 2.068397 4.040261 23 H 1.098208 2.148837 2.785061 2.817300 4.150818 24 H 2.733015 3.260724 4.429823 4.968078 5.351142 25 O 4.891563 5.436325 6.801969 7.432688 7.610247 26 H 5.659861 6.228103 7.642408 8.283056 8.447749 27 H 7.543721 8.223417 9.730894 10.314503 10.633885 28 H 6.560355 7.451954 8.900776 9.322223 9.972654 29 H 6.568439 7.112471 8.601380 9.218463 9.464246 16 17 18 19 20 16 H 0.000000 17 H 1.785629 0.000000 18 H 1.783946 1.757522 0.000000 19 H 3.748355 2.562088 3.029541 0.000000 20 H 3.837059 3.281753 2.708977 1.749170 0.000000 21 O 5.029003 5.010391 4.718963 3.378708 2.688302 22 H 4.441885 4.711593 4.421382 3.570468 2.944141 23 H 4.793453 4.290793 4.753119 2.515835 3.056619 24 H 6.233020 5.034905 5.786500 2.766538 3.916834 25 O 8.585480 7.223887 7.836021 4.884956 5.737016 26 H 9.445909 8.081510 8.602924 5.713272 6.420500 27 H 11.663124 10.539394 10.508857 8.050864 7.991973 28 H 10.939689 10.032783 9.890623 7.498156 7.231683 29 H 10.488648 9.485665 9.219374 7.062510 6.701894 21 22 23 24 25 21 O 0.000000 22 H 0.968324 0.000000 23 H 2.064492 2.265536 0.000000 24 H 4.052477 4.584773 2.509060 0.000000 25 O 6.007556 6.752743 4.916691 2.580794 0.000000 26 H 6.682315 7.484902 5.765325 3.516883 0.967390 27 H 8.040633 8.997257 8.026331 6.466549 4.476538 28 H 6.810416 7.776067 7.074310 5.998441 4.584828 29 H 6.940783 7.893870 7.247668 6.031270 4.609300 26 27 28 29 26 H 0.000000 27 H 3.692749 0.000000 28 H 4.069574 1.781612 0.000000 29 H 4.097615 1.781164 1.786884 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 -4.816423 -0.827028 0.773326 2 8 0 -3.995575 0.232389 0.300330 3 6 0 -2.660257 -0.022189 0.100783 4 6 0 -1.934513 1.071457 -0.397173 5 6 0 -0.580479 0.942737 -0.648536 6 6 0 0.080222 -0.264698 -0.404617 7 6 0 -0.643953 -1.343851 0.084682 8 6 0 -2.012716 -1.225232 0.335717 9 1 0 -2.560177 -2.080164 0.708884 10 1 0 -0.145294 -2.287869 0.254117 11 6 0 1.571393 -0.360256 -0.649157 12 6 0 2.366049 0.268971 0.508757 13 6 0 3.870723 0.255591 0.305136 14 8 0 4.390928 -0.373409 -0.596190 15 6 0 4.701592 1.049949 1.286064 16 1 0 5.758204 0.961612 1.040322 17 1 0 4.403594 2.101780 1.271668 18 1 0 4.528211 0.683532 2.302166 19 1 0 2.042176 1.299969 0.684218 20 1 0 2.147821 -0.276156 1.435394 21 8 0 1.934560 -1.723532 -0.819953 22 1 0 2.881553 -1.721992 -1.022077 23 1 0 1.807839 0.197627 -1.565083 24 1 0 -0.053022 1.800440 -1.051698 25 8 0 -2.559847 2.258946 -0.644144 26 1 0 -3.496732 2.149684 -0.429316 27 1 0 -5.821478 -0.418055 0.850786 28 1 0 -4.816841 -1.666931 0.072871 29 1 0 -4.486204 -1.171336 1.757513 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4654749 0.2503701 0.2316621 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 976.5098759095 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-1704971/262018/Gau-993564.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999750 -0.022280 -0.000905 -0.001809 Ang= -2.56 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) = -728.716809244 A.U. after 14 cycles NFock= 14 Conv=0.23D-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 0.000000808 -0.000000898 0.000006973 2 8 -0.000010214 0.000003978 -0.000005785 3 6 0.000002419 -0.000004143 0.000007419 4 6 0.000009679 -0.000016648 -0.000015517 5 6 0.000023811 0.000011590 0.000004848 6 6 0.000013245 -0.000033390 -0.000007436 7 6 0.000011744 -0.000016347 -0.000003764 8 6 -0.000003110 0.000002724 0.000004897 9 1 -0.000000331 0.000001353 -0.000001543 10 1 -0.000001250 0.000007555 0.000011322 11 6 0.000225521 -0.000126441 0.000058031 12 6 -0.000036874 0.000160880 -0.000083821 13 6 0.000142901 -0.000004960 0.000336344 14 8 0.000075990 0.000068686 0.000068242 15 6 0.000061984 -0.000047369 -0.000074767 16 1 -0.000017816 0.000111315 -0.000127751 17 1 0.000029053 -0.000035676 0.000022989 18 1 -0.000218766 -0.000142953 0.000058493 19 1 -0.000003211 -0.000023584 -0.000097407 20 1 -0.000011574 0.000022329 0.000002125 21 8 -0.000135337 0.000262991 -0.000174957 22 1 -0.000061846 -0.000156633 0.000035539 23 1 -0.000089033 -0.000049536 -0.000034252 24 1 0.000001201 0.000005247 0.000006175 25 8 -0.000012614 -0.000000457 0.000005891 26 1 0.000000818 0.000000147 0.000000049 27 1 -0.000000422 -0.000000065 -0.000000538 28 1 0.000000592 -0.000000075 -0.000000776 29 1 0.000002633 0.000000380 -0.000001026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336344 RMS 0.000078938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000437108 RMS 0.000079465 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 9 10 11 12 13 14 15 DE= -2.99D-05 DEPred=-1.45D-05 R= 2.06D+00 TightC=F SS= 1.41D+00 RLast= 6.74D-01 DXNew= 1.0896D+00 2.0205D+00 Trust test= 2.06D+00 RLast= 6.74D-01 DXMaxT set to 1.09D+00 ITU= 1 0 1 1 1 1 1 -1 0 0 1 1 -1 1 0 Eigenvalues --- 0.00040 0.00162 0.00603 0.00798 0.01416 Eigenvalues --- 0.01543 0.02040 0.02112 0.02141 0.02168 Eigenvalues --- 0.02173 0.02180 0.02190 0.02212 0.02231 Eigenvalues --- 0.02238 0.03012 0.03658 0.04903 0.05332 Eigenvalues --- 0.05825 0.06131 0.07033 0.07402 0.09002 Eigenvalues --- 0.09657 0.10108 0.10653 0.13330 0.15936 Eigenvalues --- 0.15996 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16146 0.16528 0.16829 Eigenvalues --- 0.19458 0.20943 0.22401 0.23575 0.24292 Eigenvalues --- 0.24627 0.24946 0.25000 0.25001 0.25007 Eigenvalues --- 0.25282 0.26947 0.29779 0.31091 0.31343 Eigenvalues --- 0.33629 0.34015 0.34232 0.34303 0.34374 Eigenvalues --- 0.34385 0.34440 0.35043 0.35066 0.35492 Eigenvalues --- 0.35748 0.35822 0.42107 0.42327 0.42572 Eigenvalues --- 0.44085 0.45857 0.46820 0.47334 0.48058 Eigenvalues --- 0.50279 0.52232 0.53528 0.53927 0.56110 Eigenvalues --- 0.97402 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 RFO step: Lambda=-1.57762583D-04. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.60305 0.63186 -1.23491 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.06252560 RMS(Int)= 0.00473219 Iteration 2 RMS(Cart)= 0.00499169 RMS(Int)= 0.00002984 Iteration 3 RMS(Cart)= 0.00002460 RMS(Int)= 0.00002284 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002284 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68573 -0.00001 0.00008 -0.00003 0.00005 2.68578 R2 2.05572 0.00000 -0.00001 0.00001 -0.00000 2.05572 R3 2.06670 -0.00000 -0.00001 0.00001 -0.00001 2.06669 R4 2.06683 0.00000 -0.00002 0.00001 -0.00001 2.06682 R5 2.59636 0.00001 -0.00001 0.00001 -0.00000 2.59636 R6 2.65285 -0.00001 0.00021 -0.00002 0.00019 2.65303 R7 2.61972 0.00001 -0.00040 0.00011 -0.00029 2.61943 R8 2.61381 0.00000 -0.00028 0.00004 -0.00024 2.61358 R9 2.57874 0.00001 -0.00001 0.00005 0.00004 2.57878 R10 2.64151 -0.00002 0.00059 -0.00018 0.00041 2.64193 R11 2.04964 0.00001 0.00002 0.00001 0.00003 2.04967 R12 2.62421 -0.00001 -0.00008 -0.00008 -0.00016 2.62405 R13 2.86125 -0.00004 -0.00070 0.00035 -0.00035 2.86090 R14 2.63927 0.00001 0.00020 0.00002 0.00022 2.63949 R15 2.04277 -0.00001 -0.00022 0.00004 -0.00018 2.04260 R16 2.04394 0.00000 -0.00001 0.00001 0.00000 2.04394 R17 2.90807 -0.00008 0.00272 -0.00078 0.00194 2.91001 R18 2.68553 -0.00002 0.00205 -0.00171 0.00034 2.68587 R19 2.07531 -0.00004 0.00108 -0.00035 0.00073 2.07604 R20 2.86945 0.00023 -0.00157 0.00103 -0.00054 2.86891 R21 2.06891 -0.00003 -0.00015 -0.00014 -0.00029 2.06863 R22 2.07306 -0.00002 -0.00013 0.00012 -0.00001 2.07305 R23 2.29790 0.00011 0.00020 0.00004 0.00024 2.29813 R24 2.85566 0.00003 -0.00059 0.00009 -0.00050 2.85515 R25 2.05679 -0.00008 -0.00012 -0.00006 -0.00017 2.05661 R26 2.06608 0.00000 0.00223 -0.00006 0.00218 2.06826 R27 2.06732 0.00002 -0.00136 -0.00025 -0.00161 2.06570 R28 1.82987 -0.00003 0.00069 0.00002 0.00071 1.83058 R29 1.82810 -0.00000 0.00002 -0.00002 0.00001 1.82811 A1 1.85154 0.00000 -0.00004 0.00003 -0.00001 1.85153 A2 1.93857 0.00000 -0.00002 0.00001 -0.00001 1.93856 A3 1.93881 -0.00000 -0.00004 0.00001 -0.00003 1.93878 A4 1.91131 0.00000 0.00000 0.00000 0.00000 1.91132 A5 1.91052 0.00000 0.00005 -0.00001 0.00004 1.91056 A6 1.91207 -0.00000 0.00005 -0.00004 0.00001 1.91208 A7 2.06184 -0.00000 -0.00000 -0.00005 -0.00005 2.06179 A8 1.99283 -0.00000 -0.00002 0.00000 -0.00002 1.99281 A9 2.20205 0.00000 0.00011 -0.00000 0.00010 2.20215 A10 2.08828 -0.00000 -0.00009 0.00000 -0.00008 2.08820 A11 2.09214 -0.00000 0.00002 -0.00001 0.00001 2.09216 A12 2.10043 0.00000 -0.00004 -0.00001 -0.00005 2.10038 A13 2.09058 0.00000 0.00003 0.00001 0.00004 2.09062 A14 2.10759 0.00000 0.00021 -0.00007 0.00014 2.10772 A15 2.06011 0.00000 -0.00089 0.00028 -0.00060 2.05951 A16 2.11540 -0.00000 0.00067 -0.00021 0.00046 2.11586 A17 2.07860 0.00001 -0.00044 0.00019 -0.00025 2.07836 A18 2.08499 -0.00004 -0.00024 -0.00005 -0.00029 2.08471 A19 2.11934 0.00003 0.00072 -0.00015 0.00057 2.11991 A20 2.10413 -0.00001 0.00019 -0.00011 0.00008 2.10421 A21 2.08669 -0.00000 -0.00054 0.00011 -0.00043 2.08625 A22 2.09219 0.00001 0.00038 -0.00000 0.00038 2.09257 A23 2.09558 0.00000 0.00012 -0.00001 0.00010 2.09568 A24 2.10364 -0.00000 0.00010 -0.00003 0.00007 2.10371 A25 2.08396 0.00000 -0.00022 0.00005 -0.00017 2.08379 A26 1.94038 -0.00015 0.00206 -0.00152 0.00054 1.94093 A27 1.90883 -0.00008 0.00079 -0.00016 0.00062 1.90945 A28 1.89092 0.00003 0.00175 -0.00157 0.00018 1.89110 A29 1.92913 0.00023 -0.00331 0.00255 -0.00075 1.92837 A30 1.88458 -0.00003 0.00099 -0.00094 0.00007 1.88464 A31 1.90928 0.00000 -0.00227 0.00159 -0.00068 1.90860 A32 1.99018 0.00044 -0.00181 0.00220 0.00049 1.99066 A33 1.93144 -0.00016 0.00273 -0.00150 0.00122 1.93266 A34 1.90675 -0.00010 -0.00335 0.00074 -0.00251 1.90424 A35 1.89962 -0.00011 0.00089 0.00040 0.00129 1.90091 A36 1.88180 -0.00012 -0.00196 -0.00041 -0.00225 1.87956 A37 1.84806 0.00003 0.00353 -0.00170 0.00177 1.84983 A38 2.12689 0.00017 0.00018 0.00063 0.00080 2.12769 A39 2.04110 -0.00025 -0.00208 0.00020 -0.00189 2.03922 A40 2.11513 0.00007 0.00204 -0.00088 0.00115 2.11628 A41 1.92255 -0.00020 0.00219 -0.00067 0.00144 1.92398 A42 1.92549 0.00006 -0.01724 0.00103 -0.01622 1.90927 A43 1.91741 0.00017 0.01393 0.00014 0.01405 1.93146 A44 1.91740 0.00006 -0.00777 -0.00061 -0.00844 1.90896 A45 1.91387 0.00007 0.01061 -0.00046 0.01007 1.92394 A46 1.86634 -0.00015 -0.00178 0.00060 -0.00114 1.86520 A47 1.84781 -0.00024 0.00257 -0.00213 0.00044 1.84824 A48 1.88108 -0.00000 -0.00009 -0.00001 -0.00011 1.88097 D1 -3.13248 -0.00000 -0.00029 -0.00009 -0.00038 -3.13286 D2 -1.05692 -0.00000 -0.00033 -0.00006 -0.00039 -1.05731 D3 1.07598 -0.00000 -0.00031 -0.00010 -0.00041 1.07557 D4 3.11616 0.00000 0.00085 0.00007 0.00091 3.11708 D5 -0.01740 0.00000 0.00066 0.00009 0.00075 -0.01665 D6 -3.13528 0.00000 -0.00031 0.00007 -0.00024 -3.13551 D7 -0.00213 -0.00000 0.00035 -0.00021 0.00014 -0.00199 D8 -0.00115 0.00000 -0.00013 0.00005 -0.00008 -0.00123 D9 3.13200 -0.00000 0.00052 -0.00023 0.00030 3.13230 D10 3.13945 0.00000 -0.00038 0.00027 -0.00011 3.13934 D11 0.00341 0.00000 -0.00027 0.00009 -0.00019 0.00322 D12 0.00629 0.00000 -0.00057 0.00029 -0.00029 0.00601 D13 -3.12975 0.00000 -0.00047 0.00011 -0.00036 -3.13011 D14 -0.00698 -0.00001 0.00090 -0.00051 0.00039 -0.00659 D15 3.12048 -0.00000 0.00032 -0.00017 0.00015 3.12063 D16 -3.14018 -0.00000 0.00025 -0.00023 0.00002 -3.14016 D17 -0.01272 0.00000 -0.00033 0.00010 -0.00023 -0.01294 D18 -0.01477 0.00000 0.00047 0.00005 0.00052 -0.01425 D19 3.11839 -0.00000 0.00113 -0.00023 0.00090 3.11928 D20 0.00983 0.00001 -0.00095 0.00062 -0.00033 0.00950 D21 -3.10828 0.00001 -0.00306 0.00105 -0.00201 -3.11029 D22 -3.11718 0.00000 -0.00034 0.00027 -0.00007 -3.11725 D23 0.04790 0.00001 -0.00246 0.00071 -0.00175 0.04615 D24 -0.00462 -0.00000 0.00023 -0.00028 -0.00004 -0.00466 D25 3.11674 -0.00000 0.00176 -0.00055 0.00121 3.11796 D26 3.11301 -0.00001 0.00238 -0.00072 0.00166 3.11467 D27 -0.04881 -0.00001 0.00391 -0.00100 0.00291 -0.04590 D28 1.37810 -0.00008 -0.01801 0.00159 -0.01642 1.36168 D29 -2.76997 0.00005 -0.02028 0.00369 -0.01658 -2.78655 D30 -0.69011 0.00003 -0.02154 0.00460 -0.01694 -0.70705 D31 -1.73944 -0.00007 -0.02016 0.00203 -0.01813 -1.75758 D32 0.39568 0.00006 -0.02243 0.00414 -0.01830 0.37738 D33 2.47553 0.00003 -0.02369 0.00504 -0.01865 2.45689 D34 -0.00340 -0.00000 0.00052 -0.00017 0.00035 -0.00305 D35 3.13271 -0.00000 0.00042 0.00000 0.00042 3.13313 D36 -3.12470 -0.00000 -0.00100 0.00010 -0.00090 -3.12559 D37 0.01141 0.00000 -0.00110 0.00028 -0.00082 0.01059 D38 -3.10316 0.00003 0.00422 0.00083 0.00503 -3.09813 D39 -0.95476 0.00008 0.00624 0.00182 0.00805 -0.94671 D40 1.07338 -0.00003 0.01002 -0.00067 0.00940 1.08278 D41 1.05670 0.00008 0.00410 0.00030 0.00438 1.06107 D42 -3.07809 0.00012 0.00612 0.00130 0.00740 -3.07069 D43 -1.04995 0.00001 0.00991 -0.00119 0.00876 -1.04119 D44 -1.03114 -0.00004 0.00819 -0.00255 0.00561 -1.02553 D45 1.11726 0.00001 0.01021 -0.00156 0.00863 1.12589 D46 -3.13779 -0.00010 0.01399 -0.00405 0.00998 -3.12780 D47 3.08662 0.00009 0.02102 0.00013 0.02115 3.10777 D48 -1.05472 -0.00000 0.02195 -0.00020 0.02176 -1.03296 D49 1.01816 0.00010 0.01977 0.00119 0.02096 1.03912 D50 -0.17941 -0.00008 -0.04092 -0.00471 -0.04560 -0.22500 D51 2.97392 -0.00004 -0.05700 0.00025 -0.05674 2.91718 D52 -2.34502 -0.00010 -0.04393 -0.00463 -0.04853 -2.39355 D53 0.80831 -0.00005 -0.06001 0.00033 -0.05968 0.74863 D54 1.94110 -0.00002 -0.04745 -0.00262 -0.05009 1.89101 D55 -1.18875 0.00003 -0.06353 0.00233 -0.06124 -1.24999 D56 3.13876 -0.00010 -0.13948 -0.00283 -0.14232 2.99645 D57 -1.02465 -0.00012 -0.15903 -0.00335 -0.16235 -1.18700 D58 1.02866 -0.00017 -0.16317 -0.00191 -0.16513 0.86352 D59 0.00882 -0.00005 -0.15548 0.00208 -0.15338 -0.14456 D60 2.12859 -0.00008 -0.17502 0.00155 -0.17342 1.95518 D61 -2.10128 -0.00013 -0.17916 0.00299 -0.17620 -2.27748 Item Value Threshold Converged? Maximum Force 0.000437 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.392584 0.001800 NO RMS Displacement 0.062893 0.001200 NO Predicted change in Energy=-8.263158D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.092558 0.152817 0.048994 2 8 0 -0.029940 -0.065951 1.451911 3 6 0 1.203269 -0.040600 2.057098 4 6 0 1.165867 -0.235253 3.446961 5 6 0 2.341186 -0.224654 4.175883 6 6 0 3.572877 -0.029619 3.543876 7 6 0 3.602745 0.165868 2.169443 8 6 0 2.420450 0.162502 1.425740 9 1 0 2.464973 0.324494 0.357258 10 1 0 4.548867 0.339277 1.676373 11 6 0 4.844376 -0.064217 4.364888 12 6 0 5.257348 -1.511315 4.691514 13 6 0 6.494294 -1.619709 5.565034 14 8 0 7.221055 -0.666705 5.771307 15 6 0 6.785352 -2.973033 6.170479 16 1 0 7.762573 -2.968831 6.649484 17 1 0 6.017839 -3.211457 6.913416 18 1 0 6.741734 -3.754481 5.407357 19 1 0 4.434753 -2.049818 5.172822 20 1 0 5.462092 -2.046150 3.755851 21 8 0 5.881712 0.601436 3.657120 22 1 0 6.657006 0.576731 4.237369 23 1 0 4.657903 0.457588 5.313495 24 1 0 2.275305 -0.358251 5.250246 25 8 0 -0.025519 -0.425654 4.084588 26 1 0 -0.726726 -0.381141 3.419625 27 1 0 -1.145937 0.100295 -0.217514 28 1 0 0.301833 1.138597 -0.213222 29 1 0 0.459867 -0.618903 -0.494588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421252 0.000000 3 C 2.397720 1.373936 0.000000 4 C 3.644230 2.332133 1.403926 0.000000 5 C 4.805914 3.614893 2.412049 1.383045 0.000000 6 C 5.067830 4.166286 2.797441 2.417721 1.398047 7 C 4.260486 3.710121 2.410962 2.780526 2.402049 8 C 2.865437 2.461156 1.386143 2.411954 2.778392 9 H 2.581756 2.752327 2.148173 3.398126 3.859895 10 H 4.921987 4.602181 3.388552 3.861315 3.382222 11 C 6.561049 5.678415 4.310929 3.795164 2.515437 12 C 7.276251 6.367066 5.053584 4.462898 3.228835 13 C 8.772409 7.867502 6.541724 5.898736 4.596110 14 O 9.322307 8.461384 7.099374 6.500310 5.153048 15 C 9.723639 8.784317 7.528527 6.818475 5.593086 16 H 10.724469 9.806363 8.525786 7.825927 6.560537 17 H 9.786500 8.734866 7.537787 6.664513 5.471092 18 H 9.522949 8.666393 7.462690 6.878837 5.774169 19 H 7.183436 6.141205 4.918046 4.117870 2.950955 20 H 7.030674 6.276285 5.004555 4.672506 3.637902 21 O 6.993692 6.344760 4.985991 4.794101 3.672446 22 H 7.954797 7.272350 5.905754 5.606841 4.390022 23 H 7.097516 6.096048 4.773553 4.019738 2.669605 24 H 5.737681 4.452746 3.383246 2.120806 1.084640 25 O 4.077395 2.657141 2.401854 1.364632 2.376979 26 H 3.471086 2.111103 2.386908 1.898405 3.163621 27 H 1.087839 2.014960 3.272992 4.345734 5.618501 28 H 1.093647 2.081748 2.712461 4.003868 5.028087 29 H 1.093712 2.081952 2.719960 4.022615 5.050554 6 7 8 9 10 6 C 0.000000 7 C 1.388587 0.000000 8 C 2.418988 1.396757 0.000000 9 H 3.392254 2.145625 1.081609 0.000000 10 H 2.139208 1.080896 2.150402 2.466353 0.000000 11 C 1.513924 2.532699 3.816466 4.676939 2.734638 12 C 2.519909 3.451303 4.638420 5.472964 3.608007 13 C 3.892061 4.804100 6.075051 6.865588 4.769067 14 O 4.321635 5.172888 6.528197 7.274251 4.992101 15 C 5.087506 5.999164 7.169136 7.958197 6.014171 16 H 5.986428 6.870318 8.101299 8.860174 6.782575 17 H 5.239821 6.304306 7.378306 8.252819 6.495553 18 H 5.233432 5.975489 7.061836 7.773816 5.957160 19 H 2.734501 3.823844 4.795039 5.719008 4.236266 20 H 2.771365 3.296495 4.422573 5.114012 3.293702 21 O 2.396199 2.756191 4.141504 4.758139 2.401783 22 H 3.218764 3.711285 5.101495 5.717695 3.325558 23 H 2.132182 3.329192 4.495321 5.421342 3.640679 24 H 2.168730 3.395312 3.862525 4.944032 4.292808 25 O 3.660282 4.145115 3.660350 4.545136 5.225861 26 H 4.315738 4.539438 3.765082 4.479170 5.602662 27 H 6.035905 5.315247 3.927247 3.663236 6.006223 28 H 5.116663 4.185608 2.850875 2.380626 4.716649 29 H 5.132961 4.194117 2.853443 2.374045 4.727696 11 12 13 14 15 11 C 0.000000 12 C 1.539911 0.000000 13 C 2.565567 1.518164 0.000000 14 O 2.826590 2.394883 1.216119 0.000000 15 C 3.935576 2.580456 1.510882 2.380823 0.000000 16 H 4.708720 3.497735 2.145855 2.522740 1.088313 17 H 4.216294 2.899254 2.139814 3.037746 1.094476 18 H 4.278406 2.783455 2.154841 3.145881 1.093124 19 H 2.182466 1.094670 2.140218 3.167753 2.715320 20 H 2.163459 1.097011 2.126132 3.009797 2.905264 21 O 1.421300 2.433828 2.991468 2.805675 4.462103 22 H 1.926837 2.554452 2.571675 2.053594 4.044033 23 H 1.098594 2.150064 2.784020 2.836084 4.126696 24 H 2.733211 3.245661 4.414775 4.982679 5.293811 25 O 4.891327 5.427310 6.791572 7.444189 7.564922 26 H 5.659606 6.221265 7.634131 8.293321 8.409306 27 H 7.543827 8.227874 9.734958 10.317985 10.637535 28 H 6.560529 7.458927 8.907472 9.324662 9.984646 29 H 6.568569 7.120947 8.610165 9.218318 9.485611 16 17 18 19 20 16 H 0.000000 17 H 1.781187 0.000000 18 H 1.789480 1.757018 0.000000 19 H 3.754931 2.623973 2.878027 0.000000 20 H 3.810074 3.411307 2.698768 1.750213 0.000000 21 O 5.023812 5.015989 4.772523 3.379377 2.682450 22 H 4.428497 4.681893 4.487253 3.565422 2.922187 23 H 4.812919 4.227418 4.700286 2.521244 3.056416 24 H 6.235632 4.991340 5.613202 2.744195 3.903566 25 O 8.584918 7.230846 7.656795 4.869926 5.731313 26 H 9.444381 8.105949 8.432579 5.700794 6.417692 27 H 11.659192 10.636613 10.426592 8.051261 8.003806 28 H 10.937565 10.118530 9.849133 7.500432 7.247373 29 H 10.482817 9.617220 9.172058 7.068718 6.717554 21 22 23 24 25 21 O 0.000000 22 H 0.968701 0.000000 23 H 2.064456 2.273467 0.000000 24 H 4.057736 4.593410 2.519200 0.000000 25 O 6.011074 6.759013 4.921866 2.580134 0.000000 26 H 6.685305 7.490375 5.769267 3.516232 0.967393 27 H 8.040633 8.997716 8.025228 6.466186 4.476610 28 H 6.811984 7.778925 7.069916 5.998718 4.585326 29 H 6.937024 7.888314 7.246804 6.030495 4.608883 26 27 28 29 26 H 0.000000 27 H 3.692736 0.000000 28 H 4.070026 1.781609 0.000000 29 H 4.097024 1.781186 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 -4.824193 -0.808210 0.764481 2 8 0 -3.995665 0.244874 0.290654 3 6 0 -2.661042 -0.017912 0.097198 4 6 0 -1.927029 1.070214 -0.401015 5 6 0 -0.572825 0.933165 -0.646299 6 6 0 0.080235 -0.277468 -0.396470 7 6 0 -0.652120 -1.350935 0.092916 8 6 0 -2.021258 -1.223709 0.338284 9 1 0 -2.574875 -2.074417 0.712022 10 1 0 -0.159059 -2.296780 0.267855 11 6 0 1.571231 -0.382267 -0.637120 12 6 0 2.367595 0.267453 0.509611 13 6 0 3.871821 0.251676 0.304972 14 8 0 4.396283 -0.428351 -0.556102 15 6 0 4.694554 1.123288 1.224845 16 1 0 5.754951 0.921754 1.085683 17 1 0 4.493067 2.176206 1.004288 18 1 0 4.411996 0.957977 2.267799 19 1 0 2.042236 1.300140 0.670862 20 1 0 2.152604 -0.266397 1.443537 21 8 0 1.931419 -1.749669 -0.780540 22 1 0 2.882913 -1.755770 -0.962205 23 1 0 1.810697 0.156483 -1.564112 24 1 0 -0.039401 1.787087 -1.049682 25 8 0 -2.544619 2.260569 -0.653719 26 1 0 -3.482837 2.157294 -0.441748 27 1 0 -5.827172 -0.393268 0.836931 28 1 0 -4.826910 -1.650563 0.066986 29 1 0 -4.499363 -1.150882 1.751023 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4652201 0.2509749 0.2311810 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 976.5190852765 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= 8.59D-07 NBFU= 488 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262018/Gau-993564.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 0.010472 0.000418 0.000631 Ang= 1.20 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) = -728.716897545 A.U. after 12 cycles NFock= 12 Conv=0.66D-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 0.000000000 -0.000001867 0.000016017 2 8 0.000000035 0.000001801 -0.000003214 3 6 -0.000043010 -0.000012141 0.000040168 4 6 0.000023940 -0.000030075 -0.000055091 5 6 0.000035392 0.000059972 0.000011548 6 6 -0.000174776 0.000011460 -0.000014643 7 6 0.000038072 -0.000082198 0.000022849 8 6 0.000062249 0.000013650 -0.000010556 9 1 -0.000001493 0.000001299 -0.000000006 10 1 0.000012304 0.000035399 -0.000012975 11 6 0.000885294 -0.000196279 0.000116796 12 6 -0.000241798 0.000670010 -0.000040041 13 6 -0.000005872 0.000025035 0.000306887 14 8 0.000177363 -0.000153139 0.000005990 15 6 -0.000149565 0.000014846 0.000054963 16 1 0.000032773 0.000034221 -0.000087606 17 1 0.000105165 -0.000016948 -0.000017568 18 1 0.000001381 -0.000035036 0.000007255 19 1 -0.000037479 -0.000100762 -0.000163703 20 1 -0.000001456 -0.000095737 -0.000014381 21 8 -0.000363639 0.000110534 -0.000159041 22 1 -0.000221394 -0.000136391 0.000069671 23 1 -0.000148009 -0.000137173 -0.000084558 24 1 0.000037667 0.000016427 0.000009095 25 8 -0.000022525 -0.000000231 0.000000924 26 1 -0.000004229 0.000002358 0.000006122 27 1 -0.000000176 -0.000000322 -0.000000911 28 1 0.000000878 0.000000744 -0.000001643 29 1 0.000002908 0.000000544 -0.000002346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000885294 RMS 0.000149408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000472104 RMS 0.000101826 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 12 13 14 15 16 DE= -8.83D-05 DEPred=-8.26D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 4.25D-01 DXNew= 1.8325D+00 1.2744D+00 Trust test= 1.07D+00 RLast= 4.25D-01 DXMaxT set to 1.27D+00 ITU= 1 1 0 1 1 1 1 1 -1 0 0 1 1 -1 1 0 Eigenvalues --- 0.00046 0.00192 0.00606 0.00799 0.01416 Eigenvalues --- 0.01543 0.02041 0.02112 0.02141 0.02168 Eigenvalues --- 0.02173 0.02180 0.02190 0.02212 0.02231 Eigenvalues --- 0.02238 0.03008 0.03728 0.04920 0.05343 Eigenvalues --- 0.05807 0.06007 0.07045 0.07441 0.09011 Eigenvalues --- 0.09661 0.10109 0.10654 0.13326 0.15956 Eigenvalues --- 0.15991 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16004 0.16189 0.16487 0.16787 Eigenvalues --- 0.19433 0.20796 0.22400 0.23577 0.24235 Eigenvalues --- 0.24630 0.24949 0.25000 0.25001 0.25007 Eigenvalues --- 0.25375 0.26805 0.29776 0.31114 0.31316 Eigenvalues --- 0.33628 0.34012 0.34256 0.34301 0.34374 Eigenvalues --- 0.34385 0.34457 0.35039 0.35066 0.35492 Eigenvalues --- 0.35748 0.35822 0.42058 0.42327 0.42545 Eigenvalues --- 0.43511 0.45835 0.46805 0.47333 0.48053 Eigenvalues --- 0.50274 0.52229 0.53469 0.53926 0.54679 Eigenvalues --- 0.97408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 RFO step: Lambda=-2.62643769D-05. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 0.87163 0.31079 0.27204 -0.45446 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01832054 RMS(Int)= 0.00039813 Iteration 2 RMS(Cart)= 0.00041826 RMS(Int)= 0.00001445 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00001445 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68578 -0.00001 0.00003 -0.00003 -0.00000 2.68577 R2 2.05572 0.00000 -0.00000 0.00000 0.00000 2.05572 R3 2.06669 0.00000 -0.00000 0.00000 -0.00000 2.06669 R4 2.06682 0.00000 -0.00001 0.00001 0.00000 2.06682 R5 2.59636 -0.00001 -0.00001 0.00000 -0.00001 2.59636 R6 2.65303 -0.00002 0.00008 -0.00004 0.00004 2.65307 R7 2.61943 0.00006 -0.00014 0.00012 -0.00002 2.61942 R8 2.61358 0.00001 -0.00010 0.00004 -0.00006 2.61352 R9 2.57878 0.00003 -0.00000 0.00005 0.00005 2.57883 R10 2.64193 -0.00008 0.00020 -0.00017 0.00003 2.64195 R11 2.04967 0.00000 0.00001 0.00001 0.00001 2.04969 R12 2.62405 -0.00003 -0.00004 -0.00006 -0.00010 2.62395 R13 2.86090 0.00003 -0.00017 0.00033 0.00017 2.86107 R14 2.63949 -0.00002 0.00007 -0.00001 0.00006 2.63955 R15 2.04260 0.00002 -0.00007 0.00006 -0.00001 2.04259 R16 2.04394 0.00000 -0.00000 0.00000 0.00000 2.04394 R17 2.91001 -0.00034 0.00085 -0.00119 -0.00035 2.90966 R18 2.68587 -0.00039 0.00049 -0.00119 -0.00070 2.68517 R19 2.07604 -0.00011 0.00038 -0.00028 0.00010 2.07614 R20 2.86891 0.00030 -0.00047 0.00063 0.00016 2.86907 R21 2.06863 0.00001 -0.00013 -0.00001 -0.00014 2.06848 R22 2.07305 0.00006 0.00002 0.00020 0.00022 2.07327 R23 2.29813 -0.00001 0.00008 -0.00003 0.00005 2.29818 R24 2.85515 -0.00002 -0.00025 0.00007 -0.00018 2.85498 R25 2.05661 -0.00001 -0.00003 0.00003 -0.00000 2.05661 R26 2.06826 -0.00008 0.00061 -0.00017 0.00044 2.06870 R27 2.06570 0.00002 -0.00031 -0.00014 -0.00045 2.06526 R28 1.83058 -0.00013 0.00020 -0.00002 0.00017 1.83075 R29 1.82811 -0.00000 0.00001 -0.00001 -0.00000 1.82811 A1 1.85153 0.00000 -0.00001 0.00001 0.00000 1.85153 A2 1.93856 0.00000 -0.00001 0.00001 0.00001 1.93856 A3 1.93878 0.00000 -0.00001 0.00001 -0.00000 1.93877 A4 1.91132 -0.00000 0.00000 -0.00000 0.00000 1.91132 A5 1.91056 -0.00000 0.00002 -0.00001 0.00001 1.91057 A6 1.91208 -0.00000 0.00002 -0.00003 -0.00001 1.91207 A7 2.06179 -0.00000 0.00000 -0.00002 -0.00002 2.06177 A8 1.99281 -0.00001 -0.00001 -0.00002 -0.00003 1.99277 A9 2.20215 0.00001 0.00004 0.00000 0.00004 2.20219 A10 2.08820 0.00000 -0.00003 0.00002 -0.00001 2.08819 A11 2.09216 -0.00001 0.00001 -0.00002 -0.00001 2.09214 A12 2.10038 0.00000 -0.00002 -0.00000 -0.00002 2.10036 A13 2.09062 0.00001 0.00002 0.00002 0.00004 2.09065 A14 2.10772 -0.00002 0.00007 -0.00007 -0.00001 2.10772 A15 2.05951 0.00005 -0.00025 0.00028 0.00002 2.05953 A16 2.11586 -0.00003 0.00018 -0.00020 -0.00002 2.11585 A17 2.07836 0.00006 -0.00014 0.00020 0.00005 2.07841 A18 2.08471 -0.00003 -0.00008 0.00000 -0.00007 2.08463 A19 2.11991 -0.00004 0.00023 -0.00021 0.00002 2.11993 A20 2.10421 -0.00003 0.00006 -0.00011 -0.00005 2.10416 A21 2.08625 0.00002 -0.00015 0.00012 -0.00003 2.08622 A22 2.09257 0.00001 0.00010 -0.00002 0.00008 2.09264 A23 2.09568 -0.00001 0.00004 -0.00002 0.00002 2.09570 A24 2.10371 0.00000 0.00003 -0.00002 0.00001 2.10372 A25 2.08379 0.00001 -0.00007 0.00004 -0.00003 2.08376 A26 1.94093 -0.00017 0.00087 -0.00120 -0.00032 1.94061 A27 1.90945 -0.00016 0.00028 -0.00022 0.00006 1.90951 A28 1.89110 0.00001 0.00064 -0.00124 -0.00060 1.89050 A29 1.92837 0.00032 -0.00139 0.00189 0.00049 1.92887 A30 1.88464 -0.00004 0.00045 -0.00071 -0.00026 1.88438 A31 1.90860 0.00003 -0.00084 0.00146 0.00062 1.90923 A32 1.99066 0.00047 -0.00104 0.00175 0.00074 1.99141 A33 1.93266 -0.00015 0.00140 -0.00077 0.00063 1.93329 A34 1.90424 -0.00006 -0.00155 0.00069 -0.00082 1.90341 A35 1.90091 -0.00011 0.00080 0.00055 0.00135 1.90226 A36 1.87956 -0.00018 -0.00090 -0.00089 -0.00174 1.87782 A37 1.84983 -0.00002 0.00128 -0.00158 -0.00032 1.84952 A38 2.12769 0.00025 -0.00018 0.00063 0.00043 2.12812 A39 2.03922 -0.00005 -0.00047 0.00030 -0.00019 2.03903 A40 2.11628 -0.00020 0.00071 -0.00094 -0.00025 2.11603 A41 1.92398 -0.00012 0.00068 -0.00060 0.00001 1.92400 A42 1.90927 0.00011 -0.00488 0.00103 -0.00386 1.90541 A43 1.93146 0.00004 0.00381 -0.00000 0.00378 1.93524 A44 1.90896 0.00001 -0.00196 -0.00046 -0.00248 1.90648 A45 1.92394 -0.00001 0.00303 -0.00069 0.00227 1.92621 A46 1.86520 -0.00003 -0.00068 0.00077 0.00012 1.86532 A47 1.84824 -0.00043 0.00098 -0.00176 -0.00079 1.84746 A48 1.88097 0.00001 -0.00003 0.00004 0.00001 1.88098 D1 -3.13286 -0.00000 -0.00005 -0.00010 -0.00016 -3.13301 D2 -1.05731 -0.00000 -0.00006 -0.00009 -0.00015 -1.05747 D3 1.07557 -0.00000 -0.00006 -0.00011 -0.00017 1.07541 D4 3.11708 -0.00000 0.00020 0.00002 0.00022 3.11730 D5 -0.01665 0.00000 0.00013 0.00010 0.00023 -0.01642 D6 -3.13551 0.00000 -0.00013 0.00010 -0.00003 -3.13555 D7 -0.00199 -0.00000 0.00011 -0.00020 -0.00009 -0.00208 D8 -0.00123 0.00000 -0.00007 0.00002 -0.00004 -0.00127 D9 3.13230 -0.00001 0.00017 -0.00027 -0.00010 3.13220 D10 3.13934 0.00000 -0.00014 0.00023 0.00009 3.13943 D11 0.00322 0.00000 -0.00009 0.00009 -0.00000 0.00322 D12 0.00601 0.00001 -0.00020 0.00031 0.00010 0.00611 D13 -3.13011 0.00000 -0.00016 0.00017 0.00001 -3.13010 D14 -0.00659 -0.00001 0.00036 -0.00045 -0.00010 -0.00669 D15 3.12063 -0.00000 0.00014 -0.00020 -0.00006 3.12057 D16 -3.14016 -0.00000 0.00012 -0.00016 -0.00005 -3.14021 D17 -0.01294 0.00000 -0.00010 0.00009 -0.00001 -0.01295 D18 -0.01425 0.00000 0.00014 -0.00000 0.00014 -0.01411 D19 3.11928 -0.00001 0.00038 -0.00030 0.00009 3.11937 D20 0.00950 0.00001 -0.00037 0.00055 0.00018 0.00968 D21 -3.11029 0.00003 -0.00107 0.00111 0.00005 -3.11024 D22 -3.11725 0.00001 -0.00014 0.00028 0.00014 -3.11711 D23 0.04615 0.00002 -0.00084 0.00085 0.00001 0.04616 D24 -0.00466 -0.00001 0.00009 -0.00021 -0.00012 -0.00478 D25 3.11796 -0.00002 0.00060 -0.00061 -0.00001 3.11795 D26 3.11467 -0.00002 0.00080 -0.00079 0.00002 3.11469 D27 -0.04590 -0.00003 0.00131 -0.00118 0.00012 -0.04577 D28 1.36168 -0.00009 -0.00607 0.00347 -0.00260 1.35908 D29 -2.78655 0.00010 -0.00705 0.00490 -0.00215 -2.78870 D30 -0.70705 0.00005 -0.00753 0.00581 -0.00172 -0.70877 D31 -1.75758 -0.00007 -0.00678 0.00404 -0.00273 -1.76031 D32 0.37738 0.00011 -0.00776 0.00548 -0.00229 0.37510 D33 2.45689 0.00006 -0.00824 0.00639 -0.00186 2.45503 D34 -0.00305 -0.00001 0.00019 -0.00022 -0.00002 -0.00307 D35 3.13313 -0.00000 0.00015 -0.00008 0.00007 3.13320 D36 -3.12559 0.00000 -0.00031 0.00018 -0.00013 -3.12572 D37 0.01059 0.00001 -0.00036 0.00032 -0.00004 0.01055 D38 -3.09813 0.00001 0.00273 0.00091 0.00363 -3.09450 D39 -0.94671 0.00011 0.00414 0.00234 0.00647 -0.94024 D40 1.08278 -0.00004 0.00555 0.00039 0.00596 1.08874 D41 1.06107 0.00011 0.00274 0.00071 0.00344 1.06451 D42 -3.07069 0.00020 0.00415 0.00214 0.00628 -3.06441 D43 -1.04119 0.00006 0.00556 0.00019 0.00576 -1.03543 D44 -1.02553 -0.00010 0.00430 -0.00174 0.00255 -1.02298 D45 1.12589 -0.00000 0.00571 -0.00031 0.00539 1.13128 D46 -3.12780 -0.00014 0.00712 -0.00226 0.00487 -3.12293 D47 3.10777 0.00003 0.00525 0.00048 0.00573 3.11350 D48 -1.03296 -0.00008 0.00561 0.00008 0.00569 -1.02727 D49 1.03912 0.00009 0.00480 0.00126 0.00606 1.04518 D50 -0.22500 -0.00009 -0.01492 -0.00333 -0.01824 -0.24325 D51 2.91718 0.00001 -0.01991 0.00099 -0.01892 2.89826 D52 -2.39355 -0.00015 -0.01666 -0.00400 -0.02065 -2.41420 D53 0.74863 -0.00006 -0.02165 0.00032 -0.02132 0.72731 D54 1.89101 0.00001 -0.01808 -0.00196 -0.02005 1.87096 D55 -1.24999 0.00011 -0.02307 0.00236 -0.02073 -1.27072 D56 2.99645 -0.00011 -0.03989 -0.00288 -0.04277 2.95368 D57 -1.18700 -0.00010 -0.04511 -0.00317 -0.04825 -1.23525 D58 0.86352 -0.00004 -0.04657 -0.00160 -0.04821 0.81531 D59 -0.14456 -0.00002 -0.04486 0.00141 -0.04344 -0.18800 D60 1.95518 -0.00001 -0.05008 0.00112 -0.04892 1.90626 D61 -2.27748 0.00005 -0.05153 0.00269 -0.04889 -2.32637 Item Value Threshold Converged? Maximum Force 0.000472 0.000450 NO RMS Force 0.000102 0.000300 YES Maximum Displacement 0.117811 0.001800 NO RMS Displacement 0.018320 0.001200 NO Predicted change in Energy=-1.165450D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.093681 0.156382 0.050321 2 8 0 -0.029397 -0.069253 1.452073 3 6 0 1.204077 -0.042291 2.056644 4 6 0 1.168247 -0.244405 3.445502 5 6 0 2.343930 -0.233115 4.173766 6 6 0 3.574500 -0.030124 3.542046 7 6 0 3.602840 0.172802 2.168714 8 6 0 2.420085 0.168869 1.425686 9 1 0 2.463370 0.336668 0.358049 10 1 0 4.548034 0.352362 1.676077 11 6 0 4.846641 -0.064222 4.362249 12 6 0 5.262775 -1.511326 4.683937 13 6 0 6.497546 -1.620996 5.560515 14 8 0 7.232181 -0.672248 5.758495 15 6 0 6.775749 -2.970200 6.180783 16 1 0 7.769784 -2.983159 6.623670 17 1 0 6.031674 -3.168477 6.958877 18 1 0 6.679391 -3.767181 5.439204 19 1 0 4.439873 -2.055560 5.158043 20 1 0 5.473820 -2.040258 3.746186 21 8 0 5.881606 0.606356 3.656407 22 1 0 6.658431 0.576649 4.234524 23 1 0 4.658607 0.453604 5.312786 24 1 0 2.279234 -0.372562 5.247465 25 8 0 -0.022062 -0.442687 4.082792 26 1 0 -0.723813 -0.397464 3.418451 27 1 0 -1.146998 0.101059 -0.215868 28 1 0 0.296674 1.145025 -0.207111 29 1 0 0.461478 -0.610382 -0.497473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421250 0.000000 3 C 2.397703 1.373933 0.000000 4 C 3.644221 2.332122 1.403945 0.000000 5 C 4.805877 3.614851 2.412029 1.383013 0.000000 6 C 5.067788 4.166244 2.797405 2.417703 1.398062 7 C 4.260531 3.710163 2.410993 2.780556 2.402053 8 C 2.865450 2.461170 1.386135 2.411960 2.778370 9 H 2.581803 2.752371 2.148174 3.398140 3.859873 10 H 4.922093 4.602261 3.388602 3.861341 3.382204 11 C 6.561110 5.678458 4.310982 3.795190 2.515474 12 C 7.276212 6.366443 5.053094 4.461386 3.227034 13 C 8.773003 7.866905 6.541425 5.896585 4.593671 14 O 9.324062 8.464005 7.102012 6.504174 5.157441 15 C 9.723536 8.779875 7.524939 6.808509 5.582183 16 H 10.719129 9.801199 8.521440 7.821881 6.557794 17 H 9.813399 8.755950 7.557157 6.674348 5.474728 18 H 9.503100 8.635955 7.436100 6.837946 5.734734 19 H 7.178761 6.136285 4.913481 4.112981 2.946707 20 H 7.034323 6.279586 5.007706 4.674768 3.639341 21 O 6.993596 6.344722 4.985906 4.794166 3.672537 22 H 7.954570 7.272294 5.905609 5.607031 4.390253 23 H 7.096909 6.095561 4.773065 4.019524 2.669584 24 H 5.737667 4.452727 3.383251 2.120799 1.084648 25 O 4.077357 2.657102 2.401877 1.364658 2.376997 26 H 3.471039 2.111061 2.386928 1.898434 3.163630 27 H 1.087839 2.014960 3.272982 4.345726 5.618464 28 H 1.093647 2.081750 2.712506 4.003966 5.028182 29 H 1.093712 2.081948 2.719870 4.022501 5.050389 6 7 8 9 10 6 C 0.000000 7 C 1.388533 0.000000 8 C 2.418937 1.396788 0.000000 9 H 3.392195 2.145635 1.081609 0.000000 10 H 2.139137 1.080890 2.150472 2.466428 0.000000 11 C 1.514013 2.532748 3.816531 4.676997 2.734635 12 C 2.519552 3.452248 4.638980 5.474034 3.609904 13 C 3.892209 4.806386 6.076687 6.868237 4.773217 14 O 4.324766 5.174239 6.529700 7.274908 4.992054 15 C 5.084779 6.003542 7.171926 7.964686 6.024493 16 H 5.984750 6.868053 8.097753 8.856483 6.781155 17 H 5.249923 6.325270 7.402544 8.281894 6.519622 18 H 5.215855 5.973671 7.052837 7.773966 5.972809 19 H 2.731795 3.821297 4.791463 5.715703 4.234840 20 H 2.773035 3.299487 4.426088 5.117817 3.296523 21 O 2.396023 2.755716 4.141212 4.757755 2.400965 22 H 3.218436 3.710430 5.100924 5.716920 3.324113 23 H 2.131854 3.328466 4.494619 5.420531 3.639798 24 H 2.168739 3.395301 3.862510 4.944017 4.292759 25 O 3.660310 4.145171 3.660368 4.545160 5.225912 26 H 4.315751 4.539490 3.765095 4.479190 5.602720 27 H 6.035865 5.315293 3.927261 3.663284 6.006329 28 H 5.116767 4.185749 2.850926 2.380634 4.716860 29 H 5.132769 4.194054 2.853404 2.374109 4.727698 11 12 13 14 15 11 C 0.000000 12 C 1.539728 0.000000 13 C 2.566102 1.518248 0.000000 14 O 2.830195 2.395263 1.216144 0.000000 15 C 3.933604 2.580301 1.510789 2.380597 0.000000 16 H 4.709458 3.494847 2.145781 2.525442 1.088312 17 H 4.217011 2.917655 2.137090 3.018824 1.094711 18 H 4.269744 2.768775 2.157289 3.160084 1.092888 19 H 2.182699 1.094594 2.141227 3.173496 2.709037 20 H 2.162778 1.097127 2.124991 3.002112 2.913259 21 O 1.420930 2.433793 2.994346 2.806716 4.468078 22 H 1.926035 2.551365 2.571727 2.052175 4.047447 23 H 1.098646 2.149749 2.783350 2.844202 4.118027 24 H 2.733177 3.242817 4.410300 4.988251 5.276121 25 O 4.891380 5.425206 6.788031 7.448806 7.549842 26 H 5.659660 6.219435 7.631087 8.297538 8.396004 27 H 7.543883 8.227579 9.735046 10.319963 10.635774 28 H 6.560756 7.459270 8.908827 9.326960 9.985924 29 H 6.568473 7.121176 8.611311 9.218643 9.488828 16 17 18 19 20 16 H 0.000000 17 H 1.779813 0.000000 18 H 1.790701 1.757097 0.000000 19 H 3.754573 2.648664 2.832692 0.000000 20 H 3.800057 3.450430 2.702217 1.750035 0.000000 21 O 5.025385 5.017788 4.789849 3.379246 2.679350 22 H 4.428923 4.673424 4.507832 3.564184 2.913757 23 H 4.817591 4.208848 4.681301 2.523429 3.055840 24 H 6.233402 4.982657 5.560718 2.740226 3.903899 25 O 8.580380 7.235296 7.602735 4.864810 5.733258 26 H 9.439303 8.114784 8.381280 5.695534 6.420033 27 H 11.653355 10.663027 10.401705 8.046306 8.007392 28 H 10.933840 10.141396 9.836143 7.496313 7.251029 29 H 10.476263 9.652361 9.158163 7.064065 6.721365 21 22 23 24 25 21 O 0.000000 22 H 0.968792 0.000000 23 H 2.064620 2.275321 0.000000 24 H 4.057934 4.593954 2.519569 0.000000 25 O 6.011289 6.759515 4.921878 2.580183 0.000000 26 H 6.685495 7.490820 5.769165 3.516277 0.967393 27 H 8.040591 8.997604 8.024671 6.466173 4.476563 28 H 6.812371 7.779660 7.069214 5.998835 4.585379 29 H 6.936350 7.886891 7.246176 6.030349 4.608770 26 27 28 29 26 H 0.000000 27 H 3.692680 0.000000 28 H 4.070058 1.781609 0.000000 29 H 4.096915 1.781192 1.786876 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 -4.825797 -0.802636 0.763029 2 8 0 -3.995221 0.248534 0.288543 3 6 0 -2.660906 -0.016686 0.096314 4 6 0 -1.924724 1.069763 -0.402409 5 6 0 -0.570597 0.930238 -0.646538 6 6 0 0.080294 -0.281213 -0.394931 7 6 0 -0.654139 -1.353015 0.094836 8 6 0 -2.023292 -1.223305 0.338991 9 1 0 -2.578572 -2.072754 0.713128 10 1 0 -0.162688 -2.299443 0.271110 11 6 0 1.571395 -0.388601 -0.634354 12 6 0 2.367329 0.264357 0.510590 13 6 0 3.871664 0.251320 0.305933 14 8 0 4.399543 -0.443037 -0.541545 15 6 0 4.690234 1.145332 1.207691 16 1 0 5.749120 0.916188 1.104362 17 1 0 4.518605 2.190209 0.929897 18 1 0 4.377941 1.038649 2.249562 19 1 0 2.038815 1.295829 0.672701 20 1 0 2.155147 -0.270364 1.444795 21 8 0 1.929975 -1.756511 -0.773218 22 1 0 2.882655 -1.763808 -0.949017 23 1 0 1.811523 0.147491 -1.562775 24 1 0 -0.035442 1.782858 -1.050405 25 8 0 -2.540218 2.260878 -0.656778 26 1 0 -3.478742 2.159366 -0.445318 27 1 0 -5.828114 -0.385922 0.834465 28 1 0 -4.829544 -1.645736 0.066444 29 1 0 -4.502096 -1.144800 1.750120 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4642949 0.2511744 0.2310866 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 976.5222363108 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= 8.61D-07 NBFU= 488 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262018/Gau-993564.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999996 0.002819 0.000145 0.000147 Ang= 0.32 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -728.716907559 A.U. after 11 cycles NFock= 11 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 -0.000000296 -0.000001648 0.000010887 2 8 0.000006122 0.000003401 -0.000003739 3 6 -0.000040439 -0.000013591 0.000042109 4 6 0.000001366 -0.000019468 -0.000051745 5 6 0.000035320 0.000058099 0.000011352 6 6 -0.000171112 0.000019234 0.000003699 7 6 0.000022898 -0.000082207 0.000005554 8 6 0.000065239 0.000010429 -0.000014029 9 1 -0.000003404 0.000001551 0.000000010 10 1 0.000011048 0.000032194 -0.000016047 11 6 0.000589521 -0.000200758 0.000097253 12 6 -0.000148319 0.000532024 0.000001326 13 6 -0.000031253 -0.000016827 0.000113680 14 8 0.000076132 -0.000096487 -0.000020112 15 6 -0.000174729 0.000006004 0.000095077 16 1 0.000040891 0.000004539 -0.000043965 17 1 0.000086027 -0.000011594 -0.000017512 18 1 0.000066518 -0.000003054 -0.000025074 19 1 -0.000024748 -0.000068221 -0.000087091 20 1 0.000006777 -0.000107443 -0.000012120 21 8 -0.000211624 0.000108685 -0.000026394 22 1 -0.000122480 -0.000097314 -0.000001825 23 1 -0.000105560 -0.000075207 -0.000064926 24 1 0.000032462 0.000014123 0.000005139 25 8 -0.000006933 -0.000001417 -0.000001663 26 1 -0.000001903 0.000003312 0.000003957 27 1 0.000000334 -0.000000083 -0.000001086 28 1 0.000000253 0.000001140 -0.000001103 29 1 0.000001891 0.000000584 -0.000001610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000589521 RMS 0.000105671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000253580 RMS 0.000058579 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 14 15 16 17 DE= -1.00D-05 DEPred=-1.17D-05 R= 8.59D-01 TightC=F SS= 1.41D+00 RLast= 1.26D-01 DXNew= 2.1432D+00 3.7914D-01 Trust test= 8.59D-01 RLast= 1.26D-01 DXMaxT set to 1.27D+00 ITU= 1 1 1 0 1 1 1 1 1 -1 0 0 1 1 -1 1 0 Eigenvalues --- 0.00078 0.00198 0.00593 0.00799 0.01416 Eigenvalues --- 0.01542 0.02041 0.02111 0.02141 0.02168 Eigenvalues --- 0.02173 0.02179 0.02188 0.02212 0.02230 Eigenvalues --- 0.02238 0.02942 0.03711 0.04910 0.05347 Eigenvalues --- 0.05741 0.05895 0.07050 0.07432 0.08999 Eigenvalues --- 0.09651 0.10109 0.10654 0.13299 0.15960 Eigenvalues --- 0.15981 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16225 0.16479 0.16765 Eigenvalues --- 0.19366 0.20672 0.22400 0.23578 0.24076 Eigenvalues --- 0.24631 0.24951 0.25000 0.25001 0.25008 Eigenvalues --- 0.25433 0.26242 0.29779 0.30916 0.31310 Eigenvalues --- 0.33628 0.34011 0.34259 0.34303 0.34374 Eigenvalues --- 0.34385 0.34455 0.35044 0.35066 0.35494 Eigenvalues --- 0.35748 0.35822 0.41917 0.42328 0.42457 Eigenvalues --- 0.42940 0.45780 0.46804 0.47333 0.48057 Eigenvalues --- 0.50271 0.52224 0.53317 0.53828 0.53943 Eigenvalues --- 0.97414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-4.05225438D-06. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 2.02322 -2.00000 1.34514 0.11657 -0.48494 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02778750 RMS(Int)= 0.00063273 Iteration 2 RMS(Cart)= 0.00068975 RMS(Int)= 0.00001251 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00001251 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68577 -0.00001 -0.00003 -0.00001 -0.00004 2.68574 R2 2.05572 0.00000 0.00000 0.00000 0.00000 2.05572 R3 2.06669 0.00000 0.00000 0.00000 0.00001 2.06670 R4 2.06682 0.00000 0.00001 0.00000 0.00001 2.06683 R5 2.59636 -0.00001 0.00001 -0.00001 -0.00000 2.59635 R6 2.65307 -0.00002 -0.00015 0.00001 -0.00013 2.65294 R7 2.61942 0.00005 0.00020 0.00001 0.00021 2.61963 R8 2.61352 0.00002 0.00017 0.00001 0.00018 2.61369 R9 2.57883 0.00001 -0.00001 -0.00001 -0.00003 2.57880 R10 2.64195 -0.00007 -0.00027 -0.00007 -0.00034 2.64162 R11 2.04969 0.00000 -0.00002 0.00000 -0.00001 2.04967 R12 2.62395 -0.00001 0.00011 -0.00001 0.00011 2.62406 R13 2.86107 0.00005 0.00008 0.00025 0.00032 2.86140 R14 2.63955 -0.00003 -0.00017 0.00001 -0.00017 2.63938 R15 2.04259 0.00002 0.00012 0.00001 0.00013 2.04271 R16 2.04394 0.00000 -0.00000 0.00001 0.00000 2.04395 R17 2.90966 -0.00025 -0.00150 0.00006 -0.00144 2.90823 R18 2.68517 -0.00022 0.00049 -0.00069 -0.00020 2.68497 R19 2.07614 -0.00007 -0.00044 0.00005 -0.00039 2.07575 R20 2.86907 0.00012 -0.00005 0.00016 0.00012 2.86919 R21 2.06848 0.00001 0.00045 -0.00019 0.00026 2.06874 R22 2.07327 0.00006 -0.00004 0.00018 0.00014 2.07341 R23 2.29818 -0.00003 -0.00021 0.00011 -0.00011 2.29807 R24 2.85498 0.00001 0.00040 0.00011 0.00051 2.85548 R25 2.05661 0.00002 0.00017 -0.00004 0.00012 2.05674 R26 2.06870 -0.00007 -0.00101 0.00014 -0.00088 2.06783 R27 2.06526 0.00001 0.00062 -0.00014 0.00048 2.06574 R28 1.83075 -0.00010 -0.00035 0.00002 -0.00033 1.83042 R29 1.82811 -0.00000 0.00000 -0.00001 -0.00001 1.82810 A1 1.85153 0.00000 -0.00000 0.00002 0.00001 1.85154 A2 1.93856 0.00000 0.00002 -0.00000 0.00001 1.93857 A3 1.93877 0.00000 0.00002 -0.00001 0.00001 1.93879 A4 1.91132 -0.00000 -0.00001 -0.00000 -0.00001 1.91131 A5 1.91057 -0.00000 -0.00002 0.00000 -0.00002 1.91055 A6 1.91207 -0.00000 -0.00000 -0.00001 -0.00001 1.91205 A7 2.06177 -0.00000 0.00004 -0.00002 0.00002 2.06179 A8 1.99277 -0.00000 -0.00001 0.00004 0.00003 1.99280 A9 2.20219 -0.00000 -0.00005 -0.00004 -0.00010 2.20210 A10 2.08819 0.00000 0.00006 0.00001 0.00007 2.08826 A11 2.09214 -0.00001 -0.00002 0.00001 -0.00001 2.09214 A12 2.10036 0.00000 0.00006 -0.00001 0.00005 2.10041 A13 2.09065 0.00000 -0.00004 -0.00001 -0.00004 2.09061 A14 2.10772 -0.00002 -0.00009 -0.00004 -0.00013 2.10759 A15 2.05953 0.00004 0.00029 0.00015 0.00044 2.05997 A16 2.11585 -0.00003 -0.00020 -0.00011 -0.00031 2.11554 A17 2.07841 0.00005 0.00016 0.00006 0.00022 2.07863 A18 2.08463 0.00000 0.00019 0.00002 0.00021 2.08484 A19 2.11993 -0.00005 -0.00038 -0.00008 -0.00046 2.11947 A20 2.10416 -0.00002 -0.00007 -0.00001 -0.00008 2.10409 A21 2.08622 0.00002 0.00020 0.00004 0.00025 2.08647 A22 2.09264 -0.00000 -0.00015 -0.00003 -0.00018 2.09246 A23 2.09570 -0.00001 -0.00005 -0.00003 -0.00008 2.09561 A24 2.10372 0.00000 -0.00003 -0.00002 -0.00005 2.10367 A25 2.08376 0.00001 0.00009 0.00005 0.00014 2.08389 A26 1.94061 -0.00009 -0.00067 -0.00022 -0.00089 1.93971 A27 1.90951 -0.00010 -0.00048 -0.00014 -0.00062 1.90889 A28 1.89050 -0.00000 -0.00017 -0.00045 -0.00061 1.88989 A29 1.92887 0.00019 0.00085 0.00071 0.00155 1.93042 A30 1.88438 -0.00001 -0.00023 0.00021 -0.00002 1.88436 A31 1.90923 0.00001 0.00071 -0.00013 0.00058 1.90981 A32 1.99141 0.00023 0.00062 0.00050 0.00113 1.99254 A33 1.93329 -0.00006 -0.00133 0.00025 -0.00107 1.93221 A34 1.90341 0.00000 0.00243 -0.00037 0.00208 1.90549 A35 1.90226 -0.00005 -0.00166 0.00066 -0.00100 1.90126 A36 1.87782 -0.00011 0.00120 -0.00081 0.00041 1.87823 A37 1.84952 -0.00003 -0.00137 -0.00033 -0.00171 1.84780 A38 2.12812 0.00007 0.00023 -0.00053 -0.00030 2.12782 A39 2.03903 0.00006 0.00068 0.00020 0.00087 2.03991 A40 2.11603 -0.00013 -0.00092 0.00033 -0.00059 2.11544 A41 1.92400 -0.00007 -0.00073 -0.00062 -0.00129 1.92271 A42 1.90541 0.00010 0.00718 -0.00064 0.00656 1.91197 A43 1.93524 -0.00001 -0.00600 0.00132 -0.00466 1.93058 A44 1.90648 -0.00000 0.00329 -0.00068 0.00267 1.90915 A45 1.92621 -0.00003 -0.00475 0.00068 -0.00400 1.92221 A46 1.86532 0.00002 0.00112 -0.00009 0.00100 1.86632 A47 1.84746 -0.00020 -0.00051 0.00011 -0.00040 1.84706 A48 1.88098 0.00001 0.00011 -0.00007 0.00004 1.88102 D1 -3.13301 -0.00000 0.00007 -0.00013 -0.00005 -3.13307 D2 -1.05747 -0.00000 0.00007 -0.00012 -0.00005 -1.05752 D3 1.07541 -0.00000 0.00009 -0.00013 -0.00005 1.07536 D4 3.11730 -0.00000 -0.00034 0.00003 -0.00031 3.11698 D5 -0.01642 0.00000 -0.00018 0.00007 -0.00011 -0.01653 D6 -3.13555 0.00000 0.00024 0.00004 0.00028 -3.13527 D7 -0.00208 -0.00000 -0.00009 0.00005 -0.00004 -0.00212 D8 -0.00127 0.00000 0.00008 0.00000 0.00009 -0.00119 D9 3.13220 -0.00000 -0.00024 0.00001 -0.00024 3.13196 D10 3.13943 0.00000 0.00009 0.00001 0.00009 3.13953 D11 0.00322 0.00000 0.00011 0.00004 0.00014 0.00336 D12 0.00611 0.00001 0.00026 0.00005 0.00031 0.00642 D13 -3.13010 0.00000 0.00028 0.00008 0.00036 -3.12974 D14 -0.00669 -0.00001 -0.00038 -0.00008 -0.00046 -0.00715 D15 3.12057 -0.00000 -0.00021 0.00000 -0.00021 3.12036 D16 -3.14021 -0.00000 -0.00006 -0.00008 -0.00014 -3.14035 D17 -0.01295 0.00000 0.00011 -0.00000 0.00011 -0.01284 D18 -0.01411 -0.00000 -0.00030 -0.00002 -0.00032 -0.01443 D19 3.11937 -0.00001 -0.00062 -0.00002 -0.00064 3.11873 D20 0.00968 0.00001 0.00034 0.00010 0.00043 0.01011 D21 -3.11024 0.00002 0.00147 0.00050 0.00197 -3.10827 D22 -3.11711 0.00000 0.00015 0.00001 0.00017 -3.11694 D23 0.04616 0.00001 0.00129 0.00042 0.00171 0.04786 D24 -0.00478 -0.00000 0.00001 -0.00004 -0.00003 -0.00481 D25 3.11795 -0.00001 -0.00084 -0.00015 -0.00099 3.11696 D26 3.11469 -0.00001 -0.00114 -0.00046 -0.00160 3.11309 D27 -0.04577 -0.00002 -0.00199 -0.00056 -0.00255 -0.04832 D28 1.35908 -0.00003 0.01146 0.00165 0.01311 1.37219 D29 -2.78870 0.00008 0.01175 0.00230 0.01405 -2.77465 D30 -0.70877 0.00003 0.01224 0.00180 0.01404 -0.69473 D31 -1.76031 -0.00002 0.01261 0.00206 0.01467 -1.74564 D32 0.37510 0.00009 0.01291 0.00271 0.01562 0.39071 D33 2.45503 0.00004 0.01339 0.00221 0.01561 2.47064 D34 -0.00307 -0.00000 -0.00031 -0.00003 -0.00034 -0.00341 D35 3.13320 -0.00000 -0.00033 -0.00006 -0.00039 3.13282 D36 -3.12572 0.00001 0.00054 0.00008 0.00061 -3.12511 D37 0.01055 0.00001 0.00052 0.00005 0.00056 0.01111 D38 -3.09450 -0.00001 -0.00560 0.00014 -0.00546 -3.09996 D39 -0.94024 0.00005 -0.00836 0.00158 -0.00678 -0.94702 D40 1.08874 -0.00002 -0.00936 0.00111 -0.00824 1.08050 D41 1.06451 0.00005 -0.00511 -0.00001 -0.00513 1.05939 D42 -3.06441 0.00011 -0.00787 0.00143 -0.00645 -3.07086 D43 -1.03543 0.00004 -0.00887 0.00096 -0.00791 -1.04334 D44 -1.02298 -0.00007 -0.00633 -0.00040 -0.00674 -1.02972 D45 1.13128 -0.00001 -0.00909 0.00104 -0.00806 1.12322 D46 -3.12293 -0.00008 -0.01009 0.00057 -0.00952 -3.13244 D47 3.11350 0.00003 -0.00729 0.00243 -0.00486 3.10864 D48 -1.02727 -0.00002 -0.00790 0.00252 -0.00538 -1.03265 D49 1.04518 0.00008 -0.00723 0.00313 -0.00410 1.04108 D50 -0.24325 -0.00004 0.02885 -0.00659 0.02227 -0.22098 D51 2.89826 0.00002 0.03441 -0.00677 0.02763 2.92589 D52 -2.41420 -0.00008 0.03141 -0.00779 0.02363 -2.39056 D53 0.72731 -0.00003 0.03697 -0.00797 0.02900 0.75631 D54 1.87096 0.00003 0.03325 -0.00731 0.02593 1.89689 D55 -1.27072 0.00008 0.03880 -0.00750 0.03130 -1.23942 D56 2.95368 -0.00007 0.06322 -0.01657 0.04665 3.00033 D57 -1.23525 -0.00005 0.07150 -0.01819 0.05327 -1.18198 D58 0.81531 0.00002 0.07359 -0.01790 0.05573 0.87104 D59 -0.18800 -0.00001 0.06873 -0.01675 0.05197 -0.13603 D60 1.90626 0.00000 0.07701 -0.01837 0.05860 1.96485 D61 -2.32637 0.00008 0.07910 -0.01809 0.06105 -2.26531 Item Value Threshold Converged? Maximum Force 0.000254 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.145507 0.001800 NO RMS Displacement 0.027799 0.001200 NO Predicted change in Energy=-1.080094D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.088363 0.143198 0.046953 2 8 0 -0.028635 -0.065926 1.451445 3 6 0 1.203665 -0.039909 2.058442 4 6 0 1.163451 -0.224601 3.449533 5 6 0 2.337660 -0.211994 4.180326 6 6 0 3.570727 -0.025428 3.548809 7 6 0 3.603557 0.160318 2.173089 8 6 0 2.422485 0.155410 1.427558 9 1 0 2.469066 0.310039 0.358071 10 1 0 4.550920 0.328111 1.680323 11 6 0 4.841407 -0.060173 4.371561 12 6 0 5.254869 -1.507237 4.693235 13 6 0 6.492075 -1.620726 5.565992 14 8 0 7.217752 -0.668541 5.779541 15 6 0 6.789125 -2.979467 6.156650 16 1 0 7.764788 -2.973721 6.638951 17 1 0 6.021240 -3.234230 6.893417 18 1 0 6.756390 -3.750977 5.382916 19 1 0 4.431836 -2.047717 5.171702 20 1 0 5.459420 -2.040362 3.756332 21 8 0 5.877120 0.611057 3.667648 22 1 0 6.651521 0.584938 4.248890 23 1 0 4.650926 0.456958 5.321752 24 1 0 2.270154 -0.337505 5.255564 25 8 0 -0.029521 -0.406840 4.086600 26 1 0 -0.729586 -0.364733 3.420283 27 1 0 -1.141440 0.091646 -0.220942 28 1 0 0.309118 1.126056 -0.221506 29 1 0 0.462870 -0.633778 -0.490324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421231 0.000000 3 C 2.397697 1.373930 0.000000 4 C 3.644155 2.332081 1.403875 0.000000 5 C 4.805884 3.614897 2.412043 1.383107 0.000000 6 C 5.067580 4.166051 2.797211 2.417541 1.397882 7 C 4.260401 3.710091 2.410958 2.780573 2.402106 8 C 2.865410 2.461208 1.386249 2.412044 2.778474 9 H 2.581680 2.752330 2.148246 3.398177 3.859977 10 H 4.921894 4.602170 3.388588 3.861417 3.382344 11 C 6.560963 5.678417 4.310928 3.795330 2.515625 12 C 7.270626 6.364117 5.050489 4.464488 3.232776 13 C 8.767747 7.865530 6.539815 5.901085 4.600409 14 O 9.322060 8.462014 7.100071 6.502352 5.155698 15 C 9.714899 8.781202 7.525534 6.823926 5.601812 16 H 10.716418 9.803210 8.522714 7.829923 6.567015 17 H 9.777952 8.732365 7.535894 6.672055 5.483022 18 H 9.512505 8.664446 7.460356 6.888706 5.787555 19 H 7.176027 6.137068 4.913733 4.119704 2.956057 20 H 7.021775 6.271335 4.999609 4.674020 3.642538 21 O 6.993948 6.344116 4.985427 4.792137 3.669882 22 H 7.954712 7.271437 5.904882 5.604751 4.387390 23 H 7.098085 6.095160 4.772806 4.016492 2.664873 24 H 5.737883 4.453033 3.383423 2.121151 1.084641 25 O 4.077346 2.657116 2.401835 1.364642 2.377035 26 H 3.471097 2.111147 2.386960 1.898442 3.163699 27 H 1.087840 2.014954 3.272982 4.345678 5.618496 28 H 1.093650 2.081745 2.712536 4.003834 5.028070 29 H 1.093717 2.081945 2.719864 4.022525 5.050516 6 7 8 9 10 6 C 0.000000 7 C 1.388591 0.000000 8 C 2.418857 1.396700 0.000000 9 H 3.392197 2.145641 1.081611 0.000000 10 H 2.139394 1.080957 2.150338 2.466332 0.000000 11 C 1.514185 2.532621 3.816388 4.676876 2.734577 12 C 2.518294 3.443648 4.631571 5.464141 3.597455 13 C 3.892079 4.798693 6.069833 6.858200 4.760722 14 O 4.323257 5.172612 6.527882 7.273237 4.990881 15 C 5.087756 5.989562 7.159561 7.944008 5.998927 16 H 5.985947 6.861631 8.092607 8.847441 6.768976 17 H 5.242883 6.296796 7.369960 8.239571 6.482936 18 H 5.233748 5.961676 7.048933 7.753842 5.933991 19 H 2.732205 3.814859 4.786427 5.708110 4.224745 20 H 2.769510 3.285404 4.412208 5.100469 3.277934 21 O 2.395555 2.757891 4.142478 4.760121 2.405894 22 H 3.217755 3.712052 5.101877 5.719001 3.328065 23 H 2.131397 3.331525 4.496847 5.424042 3.645080 24 H 2.168385 3.395209 3.862616 4.944119 4.292701 25 O 3.660121 4.145172 3.660460 4.545193 5.225970 26 H 4.315592 4.539526 3.765242 4.479266 5.602788 27 H 6.035664 5.315176 3.927235 3.663154 6.006137 28 H 5.116569 4.185697 2.850944 2.380582 4.716625 29 H 5.132587 4.193837 2.853275 2.373896 4.727482 11 12 13 14 15 11 C 0.000000 12 C 1.538967 0.000000 13 C 2.566456 1.518310 0.000000 14 O 2.828345 2.395074 1.216086 0.000000 15 C 3.937311 2.581275 1.511056 2.380401 0.000000 16 H 4.709137 3.498011 2.145142 2.520256 1.088378 17 H 4.222132 2.900108 2.141760 3.042223 1.094247 18 H 4.279256 2.786502 2.154378 3.141906 1.093143 19 H 2.181354 1.094730 2.140648 3.167479 2.719391 20 H 2.163699 1.097201 2.125404 3.011145 2.900268 21 O 1.420826 2.434378 2.993783 2.809761 4.463042 22 H 1.925546 2.554462 2.573934 2.057844 4.045178 23 H 1.098440 2.148917 2.786800 2.839879 4.132549 24 H 2.733079 3.254691 4.423533 4.986268 5.311593 25 O 4.891557 5.431727 6.796569 7.446980 7.576110 26 H 5.659828 6.224100 7.637668 8.295696 8.417573 27 H 7.543778 8.223036 9.730949 10.317934 10.630111 28 H 6.560873 7.453145 8.903309 9.325361 9.976306 29 H 6.567993 7.113049 8.602578 9.216335 9.471325 16 17 18 19 20 16 H 0.000000 17 H 1.781173 0.000000 18 H 1.788468 1.757579 0.000000 19 H 3.757509 2.626465 2.889508 0.000000 20 H 3.807279 3.403272 2.693346 1.749073 0.000000 21 O 5.024198 5.021214 4.768920 3.379365 2.685584 22 H 4.428974 4.687944 4.482987 3.565033 2.925050 23 H 4.816711 4.239429 4.705681 2.518712 3.056273 24 H 6.249352 5.014402 5.638646 2.757667 3.913929 25 O 8.593872 7.244589 7.675433 4.875821 5.736371 26 H 9.450980 8.116053 8.447391 5.704400 6.420627 27 H 11.652274 10.629183 10.418478 8.044805 7.995969 28 H 10.929824 10.112495 9.836784 7.493753 7.237058 29 H 10.469952 9.600909 9.155341 7.057652 6.706570 21 22 23 24 25 21 O 0.000000 22 H 0.968618 0.000000 23 H 2.064790 2.273717 0.000000 24 H 4.053573 4.589191 2.510703 0.000000 25 O 6.008332 6.756203 4.917147 2.580656 0.000000 26 H 6.682957 7.487936 5.765472 3.516736 0.967389 27 H 8.040591 8.997386 8.025360 6.466471 4.476580 28 H 6.811270 7.778388 7.072955 5.998830 4.585218 29 H 6.939196 7.889538 7.246360 6.030694 4.608924 26 27 28 29 26 H 0.000000 27 H 3.692753 0.000000 28 H 4.069887 1.781607 0.000000 29 H 4.097216 1.781184 1.786874 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 -4.819471 -0.813780 0.773163 2 8 0 -3.994673 0.240551 0.295678 3 6 0 -2.659975 -0.019411 0.098994 4 6 0 -1.929882 1.069653 -0.402771 5 6 0 -0.576030 0.935283 -0.651798 6 6 0 0.080344 -0.273288 -0.401590 7 6 0 -0.648044 -1.347865 0.091278 8 6 0 -2.016801 -1.223557 0.339920 9 1 0 -2.567580 -2.075048 0.716070 10 1 0 -0.152494 -2.292576 0.265694 11 6 0 1.571579 -0.374710 -0.643852 12 6 0 2.365830 0.264894 0.508750 13 6 0 3.870838 0.252111 0.308618 14 8 0 4.398342 -0.416850 -0.559193 15 6 0 4.691867 1.107300 1.245556 16 1 0 5.752407 0.909256 1.102023 17 1 0 4.489815 2.164460 1.048162 18 1 0 4.411055 0.918169 2.284948 19 1 0 2.038850 1.295701 0.678906 20 1 0 2.149951 -0.275772 1.438764 21 8 0 1.931568 -1.740059 -0.801890 22 1 0 2.883086 -1.743144 -0.983063 23 1 0 1.809207 0.174689 -1.564864 24 1 0 -0.045302 1.789501 -1.058103 25 8 0 -2.550936 2.258170 -0.655691 26 1 0 -3.488388 2.153008 -0.441292 27 1 0 -5.823177 -0.401013 0.847955 28 1 0 -4.822283 -1.657024 0.076743 29 1 0 -4.491075 -1.154498 1.759208 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4631860 0.2508166 0.2314307 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 976.5079794039 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= 8.64D-07 NBFU= 488 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262018/Gau-993564.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999986 -0.005300 -0.000210 -0.000443 Ang= -0.61 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) = -728.716900177 A.U. after 11 cycles NFock= 11 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 -0.000000938 0.000000066 0.000002089 2 8 -0.000000303 0.000000605 -0.000002988 3 6 -0.000010033 -0.000004625 0.000022043 4 6 -0.000009317 -0.000001875 -0.000020404 5 6 0.000016082 0.000015390 -0.000000512 6 6 -0.000036704 -0.000004618 0.000019448 7 6 0.000000916 -0.000035019 -0.000014180 8 6 0.000025439 0.000002997 -0.000003645 9 1 -0.000001725 0.000001259 0.000000693 10 1 0.000001259 0.000010344 -0.000001176 11 6 0.000101159 -0.000027672 0.000042523 12 6 -0.000017945 0.000025114 -0.000022503 13 6 0.000147141 -0.000036747 0.000076210 14 8 0.000007983 0.000037270 0.000009903 15 6 0.000047062 0.000052637 0.000036326 16 1 -0.000011378 0.000051237 -0.000046333 17 1 -0.000020621 -0.000013517 -0.000030590 18 1 -0.000124635 -0.000059932 0.000014578 19 1 -0.000020041 -0.000036715 -0.000059925 20 1 0.000011361 0.000043803 -0.000010453 21 8 -0.000070108 0.000034441 -0.000002513 22 1 -0.000015269 -0.000049585 -0.000001149 23 1 -0.000023038 -0.000011225 -0.000004195 24 1 0.000009438 0.000004126 -0.000000056 25 8 -0.000002300 -0.000000823 -0.000003175 26 1 -0.000004129 0.000001803 0.000001165 27 1 0.000000315 0.000000090 -0.000000099 28 1 0.000000173 0.000000523 -0.000000163 29 1 0.000000156 0.000000651 -0.000000919 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147141 RMS 0.000033804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000124318 RMS 0.000027963 Search for a local minimum. Step number 18 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 12 13 14 15 16 17 18 DE= 7.38D-06 DEPred=-1.08D-05 R=-6.83D-01 Trust test=-6.83D-01 RLast= 1.56D-01 DXMaxT set to 6.37D-01 ITU= -1 1 1 1 0 1 1 1 1 1 -1 0 0 1 1 -1 1 0 Eigenvalues --- 0.00071 0.00195 0.00351 0.00802 0.01416 Eigenvalues --- 0.01532 0.02041 0.02109 0.02135 0.02162 Eigenvalues --- 0.02168 0.02174 0.02182 0.02212 0.02224 Eigenvalues --- 0.02238 0.02911 0.03709 0.04796 0.05330 Eigenvalues --- 0.05702 0.05847 0.06895 0.07505 0.08884 Eigenvalues --- 0.09637 0.10108 0.10653 0.13225 0.15864 Eigenvalues --- 0.15991 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16023 0.16172 0.16374 0.16796 Eigenvalues --- 0.19319 0.20535 0.22401 0.23468 0.23619 Eigenvalues --- 0.24615 0.24961 0.24994 0.25000 0.25007 Eigenvalues --- 0.25502 0.26234 0.29780 0.30529 0.31353 Eigenvalues --- 0.33620 0.34011 0.34190 0.34323 0.34374 Eigenvalues --- 0.34385 0.34421 0.35046 0.35066 0.35489 Eigenvalues --- 0.35748 0.35822 0.42159 0.42328 0.42644 Eigenvalues --- 0.44425 0.45687 0.46864 0.47333 0.48084 Eigenvalues --- 0.50270 0.52235 0.52467 0.53712 0.53931 Eigenvalues --- 0.97422 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-2.31303440D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 18 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.65537 0.00105 0.00000 0.02735 0.31623 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02067082 RMS(Int)= 0.00053483 Iteration 2 RMS(Cart)= 0.00056306 RMS(Int)= 0.00001139 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00001138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68574 -0.00000 0.00002 -0.00002 -0.00001 2.68573 R2 2.05572 0.00000 -0.00000 0.00000 -0.00000 2.05572 R3 2.06670 -0.00000 -0.00000 0.00000 0.00000 2.06670 R4 2.06683 0.00000 -0.00001 0.00001 0.00000 2.06683 R5 2.59635 0.00000 -0.00003 0.00002 -0.00002 2.59633 R6 2.65294 -0.00001 0.00016 -0.00021 -0.00004 2.65290 R7 2.61963 0.00002 -0.00019 0.00030 0.00011 2.61974 R8 2.61369 0.00001 -0.00022 0.00027 0.00005 2.61375 R9 2.57880 0.00000 0.00003 -0.00001 0.00002 2.57882 R10 2.64162 -0.00002 0.00027 -0.00041 -0.00014 2.64147 R11 2.04967 -0.00000 0.00000 -0.00001 -0.00000 2.04967 R12 2.62406 0.00001 -0.00016 0.00014 -0.00002 2.62404 R13 2.86140 0.00001 0.00034 0.00001 0.00035 2.86175 R14 2.63938 -0.00001 0.00019 -0.00023 -0.00004 2.63934 R15 2.04271 0.00000 -0.00008 0.00013 0.00005 2.04276 R16 2.04395 -0.00000 -0.00000 -0.00000 -0.00000 2.04394 R17 2.90823 -0.00006 0.00072 -0.00140 -0.00068 2.90755 R18 2.68497 -0.00007 -0.00158 0.00094 -0.00064 2.68434 R19 2.07575 -0.00001 0.00046 -0.00037 0.00009 2.07584 R20 2.86919 0.00007 0.00038 -0.00041 -0.00003 2.86916 R21 2.06874 0.00001 -0.00085 0.00077 -0.00007 2.06867 R22 2.07341 -0.00001 0.00041 -0.00005 0.00036 2.07377 R23 2.29807 0.00004 0.00021 -0.00014 0.00007 2.29814 R24 2.85548 -0.00006 -0.00071 0.00033 -0.00038 2.85510 R25 2.05674 -0.00003 -0.00010 0.00013 0.00004 2.05677 R26 2.06783 -0.00000 -0.00007 0.00054 0.00047 2.06829 R27 2.06574 0.00004 0.00044 -0.00085 -0.00041 2.06533 R28 1.83042 -0.00001 0.00006 0.00010 0.00016 1.83058 R29 1.82810 0.00000 0.00000 0.00000 0.00000 1.82810 A1 1.85154 -0.00000 -0.00001 0.00000 -0.00000 1.85154 A2 1.93857 0.00000 -0.00002 0.00003 0.00001 1.93858 A3 1.93879 0.00000 -0.00001 0.00002 0.00001 1.93880 A4 1.91131 0.00000 0.00002 -0.00003 -0.00001 1.91130 A5 1.91055 -0.00000 0.00001 -0.00001 -0.00000 1.91055 A6 1.91205 -0.00000 0.00001 -0.00001 -0.00000 1.91205 A7 2.06179 0.00001 -0.00001 0.00005 0.00004 2.06183 A8 1.99280 -0.00001 -0.00003 -0.00001 -0.00004 1.99276 A9 2.20210 0.00000 0.00007 -0.00007 -0.00000 2.20209 A10 2.08826 0.00000 -0.00003 0.00008 0.00005 2.08831 A11 2.09214 -0.00000 0.00001 -0.00005 -0.00003 2.09210 A12 2.10041 -0.00000 -0.00009 0.00009 -0.00000 2.10040 A13 2.09061 0.00000 0.00009 -0.00005 0.00004 2.09065 A14 2.10759 0.00000 0.00007 -0.00013 -0.00006 2.10753 A15 2.05997 0.00001 -0.00000 0.00025 0.00025 2.06022 A16 2.11554 -0.00001 -0.00007 -0.00012 -0.00019 2.11535 A17 2.07863 0.00001 -0.00012 0.00028 0.00016 2.07879 A18 2.08484 -0.00000 -0.00015 0.00023 0.00009 2.08493 A19 2.11947 -0.00000 0.00028 -0.00054 -0.00026 2.11921 A20 2.10409 -0.00000 0.00005 -0.00013 -0.00008 2.10400 A21 2.08647 0.00000 0.00002 0.00004 0.00006 2.08653 A22 2.09246 0.00000 -0.00006 0.00007 0.00001 2.09247 A23 2.09561 -0.00000 0.00003 -0.00005 -0.00003 2.09558 A24 2.10367 -0.00000 0.00004 -0.00006 -0.00002 2.10365 A25 2.08389 0.00000 -0.00007 0.00011 0.00005 2.08394 A26 1.93971 -0.00004 0.00171 -0.00211 -0.00040 1.93932 A27 1.90889 -0.00000 0.00055 -0.00063 -0.00008 1.90881 A28 1.88989 0.00000 0.00050 -0.00139 -0.00089 1.88900 A29 1.93042 0.00002 -0.00262 0.00320 0.00058 1.93100 A30 1.88436 0.00001 0.00079 -0.00070 0.00010 1.88446 A31 1.90981 0.00001 -0.00091 0.00160 0.00069 1.91050 A32 1.99254 0.00007 -0.00332 0.00396 0.00069 1.99323 A33 1.93221 -0.00004 0.00419 -0.00357 0.00061 1.93282 A34 1.90549 -0.00002 -0.00470 0.00413 -0.00052 1.90497 A35 1.90126 0.00000 0.00455 -0.00308 0.00147 1.90273 A36 1.87823 -0.00002 -0.00250 0.00055 -0.00187 1.87635 A37 1.84780 0.00000 0.00179 -0.00232 -0.00056 1.84725 A38 2.12782 0.00005 -0.00151 0.00159 0.00008 2.12791 A39 2.03991 -0.00012 0.00079 -0.00103 -0.00023 2.03967 A40 2.11544 0.00008 0.00071 -0.00056 0.00016 2.11560 A41 1.92271 -0.00007 0.00041 -0.00057 -0.00017 1.92254 A42 1.91197 -0.00002 -0.00029 -0.00465 -0.00494 1.90702 A43 1.93058 0.00005 -0.00062 0.00524 0.00462 1.93520 A44 1.90915 0.00005 0.00132 -0.00391 -0.00260 1.90655 A45 1.92221 0.00006 0.00051 0.00257 0.00308 1.92529 A46 1.86632 -0.00007 -0.00137 0.00121 -0.00015 1.86617 A47 1.84706 -0.00006 0.00095 -0.00123 -0.00028 1.84678 A48 1.88102 0.00001 -0.00005 0.00011 0.00005 1.88107 D1 -3.13307 -0.00000 0.00026 -0.00054 -0.00028 -3.13334 D2 -1.05752 -0.00000 0.00027 -0.00055 -0.00028 -1.05780 D3 1.07536 0.00000 0.00026 -0.00054 -0.00028 1.07508 D4 3.11698 0.00000 -0.00027 0.00046 0.00019 3.11717 D5 -0.01653 0.00000 -0.00044 0.00075 0.00031 -0.01621 D6 -3.13527 -0.00000 -0.00038 0.00044 0.00006 -3.13521 D7 -0.00212 -0.00000 0.00000 -0.00010 -0.00010 -0.00222 D8 -0.00119 -0.00000 -0.00023 0.00018 -0.00005 -0.00124 D9 3.13196 -0.00000 0.00016 -0.00037 -0.00021 3.13175 D10 3.13953 0.00000 -0.00011 0.00019 0.00008 3.13961 D11 0.00336 0.00000 -0.00007 0.00017 0.00010 0.00347 D12 0.00642 0.00000 -0.00028 0.00049 0.00021 0.00663 D13 -3.12974 0.00000 -0.00024 0.00047 0.00023 -3.12951 D14 -0.00715 0.00000 0.00067 -0.00081 -0.00014 -0.00729 D15 3.12036 -0.00000 0.00036 -0.00051 -0.00015 3.12021 D16 -3.14035 0.00000 0.00029 -0.00027 0.00002 -3.14032 D17 -0.01284 0.00000 -0.00002 0.00003 0.00001 -0.01283 D18 -0.01443 -0.00000 0.00017 -0.00028 -0.00011 -0.01454 D19 3.11873 -0.00000 0.00056 -0.00083 -0.00027 3.11846 D20 0.01011 -0.00000 -0.00059 0.00076 0.00017 0.01028 D21 -3.10827 0.00000 -0.00160 0.00233 0.00073 -3.10754 D22 -3.11694 0.00000 -0.00027 0.00045 0.00018 -3.11676 D23 0.04786 0.00001 -0.00128 0.00202 0.00074 0.04860 D24 -0.00481 0.00000 0.00007 -0.00008 -0.00001 -0.00482 D25 3.11696 -0.00000 0.00074 -0.00126 -0.00052 3.11644 D26 3.11309 -0.00000 0.00110 -0.00167 -0.00057 3.11252 D27 -0.04832 -0.00001 0.00176 -0.00285 -0.00109 -0.04941 D28 1.37219 0.00001 -0.01036 0.01687 0.00652 1.37870 D29 -2.77465 0.00001 -0.01215 0.01908 0.00692 -2.76773 D30 -0.69473 0.00002 -0.01264 0.01982 0.00718 -0.68755 D31 -1.74564 0.00001 -0.01138 0.01847 0.00708 -1.73855 D32 0.39071 0.00002 -0.01318 0.02067 0.00749 0.39820 D33 2.47064 0.00002 -0.01367 0.02141 0.00775 2.47838 D34 -0.00341 -0.00000 0.00036 -0.00054 -0.00018 -0.00359 D35 3.13282 -0.00000 0.00032 -0.00053 -0.00020 3.13261 D36 -3.12511 0.00000 -0.00031 0.00064 0.00033 -3.12478 D37 0.01111 0.00000 -0.00034 0.00066 0.00031 0.01143 D38 -3.09996 0.00001 0.01348 -0.00853 0.00493 -3.09504 D39 -0.94702 0.00003 0.02035 -0.01247 0.00788 -0.93915 D40 1.08050 -0.00000 0.02209 -0.01488 0.00724 1.08774 D41 1.05939 0.00002 0.01342 -0.00849 0.00491 1.06429 D42 -3.07086 0.00004 0.02029 -0.01242 0.00786 -3.06300 D43 -1.04334 0.00001 0.02203 -0.01483 0.00722 -1.03612 D44 -1.02972 -0.00001 0.01558 -0.01189 0.00367 -1.02605 D45 1.12322 0.00002 0.02245 -0.01582 0.00662 1.12984 D46 -3.13244 -0.00002 0.02419 -0.01823 0.00599 -3.12646 D47 3.10864 0.00003 -0.00575 0.01452 0.00877 3.11740 D48 -1.03265 0.00000 -0.00496 0.01355 0.00860 -1.02406 D49 1.04108 0.00003 -0.00614 0.01564 0.00949 1.05058 D50 -0.22098 -0.00004 -0.03152 0.00666 -0.02485 -0.24582 D51 2.92589 -0.00005 -0.03334 0.00610 -0.02722 2.89867 D52 -2.39056 -0.00004 -0.03817 0.01088 -0.02729 -2.41785 D53 0.75631 -0.00005 -0.04000 0.01032 -0.02967 0.72664 D54 1.89689 -0.00003 -0.04125 0.01486 -0.02640 1.87049 D55 -1.23942 -0.00005 -0.04307 0.01431 -0.02878 -1.26820 D56 3.00033 -0.00002 -0.00717 -0.04352 -0.05069 2.94964 D57 -1.18198 -0.00000 -0.00545 -0.05166 -0.05711 -1.23909 D58 0.87104 -0.00007 -0.00768 -0.04988 -0.05757 0.81347 D59 -0.13603 -0.00003 -0.00898 -0.04407 -0.05305 -0.18908 D60 1.96485 -0.00002 -0.00726 -0.05222 -0.05947 1.90538 D61 -2.26531 -0.00008 -0.00949 -0.05043 -0.05993 -2.32524 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.135849 0.001800 NO RMS Displacement 0.020674 0.001200 NO Predicted change in Energy=-1.126531D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.087820 0.143876 0.047620 2 8 0 -0.027708 -0.068961 1.451534 3 6 0 1.204425 -0.041520 2.058785 4 6 0 1.164434 -0.230388 3.449300 5 6 0 2.338512 -0.216801 4.180337 6 6 0 3.571088 -0.025281 3.549512 7 6 0 3.603779 0.164625 2.174366 8 6 0 2.422857 0.158955 1.428647 9 1 0 2.469143 0.317046 0.359655 10 1 0 4.550775 0.336734 1.682325 11 6 0 4.842068 -0.059966 4.372145 12 6 0 5.263345 -1.507278 4.680576 13 6 0 6.497084 -1.622942 5.557912 14 8 0 7.230216 -0.674939 5.764708 15 6 0 6.778969 -2.977698 6.164429 16 1 0 7.774295 -2.991745 6.604588 17 1 0 6.037739 -3.186437 6.942196 18 1 0 6.684502 -3.767364 5.414767 19 1 0 4.441065 -2.059442 5.146754 20 1 0 5.477952 -2.028146 3.738820 21 8 0 5.873426 0.623849 3.674659 22 1 0 6.650223 0.589903 4.252431 23 1 0 4.647412 0.447155 5.326928 24 1 0 2.271427 -0.345475 5.255225 25 8 0 -0.028204 -0.417470 4.085616 26 1 0 -0.728298 -0.375061 3.419346 27 1 0 -1.140710 0.090121 -0.220573 28 1 0 0.306943 1.128581 -0.218071 29 1 0 0.465657 -0.630065 -0.491727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421228 0.000000 3 C 2.397718 1.373921 0.000000 4 C 3.644124 2.332023 1.403853 0.000000 5 C 4.805885 3.614862 2.412025 1.383134 0.000000 6 C 5.067492 4.165904 2.797075 2.417457 1.397806 7 C 4.260444 3.710088 2.410966 2.780629 2.402146 8 C 2.865478 2.461248 1.386305 2.412107 2.778508 9 H 2.581746 2.752356 2.148283 3.398214 3.860008 10 H 4.921993 4.602212 3.388636 3.861494 3.382391 11 C 6.561012 5.678449 4.310966 3.795482 2.515786 12 C 7.268119 6.363231 5.049462 4.466269 3.235771 13 C 8.766181 7.864485 6.538886 5.901069 4.600942 14 O 9.322510 8.464523 7.102481 6.507876 5.162256 15 C 9.711455 8.775134 7.520173 6.814884 5.592568 16 H 10.706951 9.796320 8.516534 7.827592 6.566965 17 H 9.805542 8.755323 7.556397 6.684883 5.489160 18 H 9.485168 8.627814 7.428040 6.844298 5.746124 19 H 7.167048 6.130791 4.907485 4.118629 2.958042 20 H 7.022853 6.275538 5.003223 4.682115 3.651300 21 O 6.994443 6.343946 4.985312 4.791150 3.668517 22 H 7.954910 7.271443 5.904870 5.604621 4.387119 23 H 7.098274 6.094408 4.772183 4.014435 2.662053 24 H 5.738002 4.453151 3.383506 2.121331 1.084639 25 O 4.077264 2.657038 2.401824 1.364655 2.377096 26 H 3.471030 2.111116 2.387005 1.898489 3.163776 27 H 1.087840 2.014949 3.272989 4.345617 5.618470 28 H 1.093651 2.081748 2.712689 4.003960 5.028252 29 H 1.093717 2.081948 2.719793 4.022403 5.050402 6 7 8 9 10 6 C 0.000000 7 C 1.388582 0.000000 8 C 2.418770 1.396677 0.000000 9 H 3.392146 2.145649 1.081609 0.000000 10 H 2.139446 1.080984 2.150346 2.466381 0.000000 11 C 1.514371 2.532594 3.816372 4.676857 2.734476 12 C 2.517807 3.439550 4.628147 5.459494 3.591329 13 C 3.891998 4.797394 6.068386 6.856365 4.759058 14 O 4.326472 5.171698 6.527442 7.270931 4.986856 15 C 5.083803 5.989709 7.158347 7.945145 6.003296 16 H 5.983339 6.854395 8.084254 8.836963 6.760068 17 H 5.252388 6.315535 7.393121 8.266747 6.503080 18 H 5.213033 5.954124 7.033260 7.746342 5.943697 19 H 2.728709 3.805602 4.776899 5.696708 4.213783 20 H 2.771902 3.281506 4.410659 5.096235 3.268255 21 O 2.395369 2.759177 4.143322 4.761567 2.408575 22 H 3.217703 3.712146 5.101969 5.719229 3.328246 23 H 2.130933 3.332813 4.497588 5.425457 3.647556 24 H 2.168202 3.395152 3.862652 4.944151 4.292604 25 O 3.660072 4.145240 3.660527 4.545222 5.226058 26 H 4.315554 4.539617 3.765347 4.479324 5.602901 27 H 6.035553 5.315211 3.927299 3.663222 6.006233 28 H 5.116710 4.185940 2.851131 2.380643 4.716845 29 H 5.132356 4.193733 2.853248 2.373989 4.727514 11 12 13 14 15 11 C 0.000000 12 C 1.538608 0.000000 13 C 2.566713 1.518291 0.000000 14 O 2.832079 2.395143 1.216124 0.000000 15 C 3.934084 2.580905 1.510855 2.380357 0.000000 16 H 4.709254 3.494329 2.144858 2.523690 1.088398 17 H 4.220143 2.921333 2.138166 3.019288 1.094493 18 H 4.269241 2.768883 2.157350 3.159645 1.092927 19 H 2.181451 1.094692 2.141681 3.174599 2.710101 20 H 2.163142 1.097391 2.124127 3.000970 2.911678 21 O 1.420489 2.434291 2.997277 2.809988 4.471029 22 H 1.925119 2.550472 2.573795 2.055042 4.049702 23 H 1.098487 2.148709 2.785668 2.849846 4.120019 24 H 2.733046 3.260610 4.424897 4.995768 5.298413 25 O 4.891775 5.435269 6.797073 7.454549 7.563983 26 H 5.660043 6.226748 7.637854 8.302324 8.406441 27 H 7.543820 8.221001 9.729408 10.318978 10.625492 28 H 6.561256 7.450531 8.902286 9.326201 9.974214 29 H 6.567743 7.109151 8.600119 9.214350 9.469620 16 17 18 19 20 16 H 0.000000 17 H 1.779750 0.000000 18 H 1.790226 1.757503 0.000000 19 H 3.755648 2.653884 2.832285 0.000000 20 H 3.796622 3.452046 2.699896 1.748826 0.000000 21 O 5.026958 5.022159 4.792554 3.379168 2.682088 22 H 4.429942 4.676614 4.509765 3.563597 2.914138 23 H 4.820357 4.212492 4.681840 2.521522 3.055978 24 H 6.253405 5.010194 5.586592 2.767089 3.925897 25 O 8.593666 7.254164 7.618980 4.878161 5.747374 26 H 9.449173 8.129795 8.392796 5.704681 6.430575 27 H 11.642939 10.656980 10.386106 8.036481 7.998158 28 H 10.921863 10.135621 9.816944 7.485706 7.236107 29 H 10.457122 9.635681 9.132544 7.045527 6.706360 21 22 23 24 25 21 O 0.000000 22 H 0.968703 0.000000 23 H 2.065024 2.277317 0.000000 24 H 4.051194 4.588505 2.505735 0.000000 25 O 6.006868 6.756035 4.914247 2.580983 0.000000 26 H 6.681748 7.487840 5.763086 3.517055 0.967391 27 H 8.040883 8.997565 8.025248 6.466591 4.476448 28 H 6.811301 7.778994 7.074675 5.999084 4.585228 29 H 6.940824 7.889500 7.245980 6.030693 4.608814 26 27 28 29 26 H 0.000000 27 H 3.692626 0.000000 28 H 4.069823 1.781602 0.000000 29 H 4.097200 1.781181 1.786872 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 -4.819031 -0.810833 0.775206 2 8 0 -3.993958 0.242077 0.295079 3 6 0 -2.659368 -0.018726 0.098836 4 6 0 -1.929056 1.069017 -0.405408 5 6 0 -0.575258 0.933669 -0.654351 6 6 0 0.080694 -0.274480 -0.401439 7 6 0 -0.647847 -1.347829 0.093847 8 6 0 -2.016542 -1.222623 0.342248 9 1 0 -2.567605 -2.073157 0.720135 10 1 0 -0.152601 -2.292426 0.269901 11 6 0 1.572204 -0.376848 -0.642770 12 6 0 2.365511 0.256587 0.513404 13 6 0 3.870503 0.249503 0.313012 14 8 0 4.402001 -0.431393 -0.543054 15 6 0 4.685826 1.128504 1.232407 16 1 0 5.744657 0.898466 1.129596 17 1 0 4.517817 2.178052 0.971372 18 1 0 4.369803 1.004527 2.271276 19 1 0 2.034438 1.284367 0.693430 20 1 0 2.153158 -0.293007 1.439211 21 8 0 1.930231 -1.741634 -0.806981 22 1 0 2.883489 -1.745574 -0.979231 23 1 0 1.810605 0.177123 -1.560895 24 1 0 -0.044118 1.786639 -1.062733 25 8 0 -2.549858 2.257110 -0.660991 26 1 0 -3.487354 2.152661 -0.446427 27 1 0 -5.822539 -0.397481 0.849402 28 1 0 -4.822433 -1.655643 0.080686 29 1 0 -4.490455 -1.149476 1.761905 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4614862 0.2509622 0.2314367 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 976.5150360503 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= 8.69D-07 NBFU= 488 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262018/Gau-993564.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999998 0.002144 0.000125 -0.000001 Ang= 0.25 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) = -728.716912340 A.U. after 11 cycles NFock= 11 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 0.000001563 0.000003474 -0.000003443 2 8 0.000000491 0.000000307 -0.000005103 3 6 0.000003053 -0.000003532 0.000013629 4 6 -0.000027073 0.000007514 -0.000007212 5 6 0.000009210 0.000004606 -0.000002944 6 6 0.000058825 -0.000005942 0.000043378 7 6 -0.000024958 -0.000007465 -0.000034776 8 6 0.000011155 -0.000002190 -0.000000952 9 1 -0.000002591 0.000000243 -0.000001755 10 1 -0.000000567 -0.000001855 0.000003836 11 6 -0.000242460 0.000074842 -0.000083182 12 6 0.000015426 -0.000252738 0.000047313 13 6 0.000001590 0.000017043 -0.000072857 14 8 -0.000007132 0.000020712 0.000009525 15 6 0.000085721 0.000020998 -0.000006109 16 1 -0.000019201 -0.000026392 0.000010636 17 1 -0.000031717 0.000003639 0.000014613 18 1 -0.000014503 0.000012074 0.000003503 19 1 -0.000001032 0.000023704 0.000015776 20 1 0.000018584 0.000078610 0.000001023 21 8 0.000047413 0.000046898 0.000038208 22 1 0.000073967 -0.000029852 -0.000017330 23 1 0.000035214 0.000019569 0.000038427 24 1 -0.000005604 -0.000003424 -0.000002372 25 8 0.000011595 -0.000002789 -0.000000442 26 1 0.000002613 0.000000923 -0.000002239 27 1 0.000000222 0.000000689 0.000000043 28 1 0.000000200 0.000000234 0.000000319 29 1 -0.000000003 0.000000099 0.000000484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252738 RMS 0.000046274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000111810 RMS 0.000024569 Search for a local minimum. Step number 19 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 14 15 16 17 18 19 DE= -1.22D-05 DEPred=-1.13D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.57D-01 DXNew= 1.0716D+00 4.7046D-01 Trust test= 1.08D+00 RLast= 1.57D-01 DXMaxT set to 6.37D-01 ITU= 1 -1 1 1 1 0 1 1 1 1 1 -1 0 0 1 1 -1 1 0 Eigenvalues --- 0.00075 0.00192 0.00247 0.00795 0.01416 Eigenvalues --- 0.01532 0.02041 0.02111 0.02137 0.02163 Eigenvalues --- 0.02168 0.02175 0.02183 0.02212 0.02225 Eigenvalues --- 0.02238 0.03039 0.03735 0.04718 0.05319 Eigenvalues --- 0.05826 0.06117 0.06938 0.07618 0.08985 Eigenvalues --- 0.09804 0.10108 0.10653 0.13287 0.15889 Eigenvalues --- 0.15991 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16015 0.16187 0.16503 0.16821 Eigenvalues --- 0.19441 0.20762 0.22401 0.23562 0.24101 Eigenvalues --- 0.24611 0.24953 0.24992 0.25000 0.25007 Eigenvalues --- 0.25523 0.27162 0.29756 0.30988 0.31386 Eigenvalues --- 0.33629 0.34010 0.34240 0.34312 0.34374 Eigenvalues --- 0.34385 0.34446 0.35048 0.35066 0.35487 Eigenvalues --- 0.35749 0.35822 0.42150 0.42327 0.42621 Eigenvalues --- 0.44918 0.45673 0.46922 0.47335 0.48064 Eigenvalues --- 0.50280 0.52237 0.53505 0.53927 0.55572 Eigenvalues --- 0.97434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-5.65198114D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.18924 -0.10150 -0.25900 0.23030 -0.06995 RFO-DIIS coefs: 0.01091 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00340002 RMS(Int)= 0.00001565 Iteration 2 RMS(Cart)= 0.00001609 RMS(Int)= 0.00000215 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000215 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 2.06670 -0.00000 0.00000 -0.00000 -0.00000 2.06670 R4 2.06683 -0.00000 -0.00000 -0.00000 -0.00000 2.06682 R5 2.59633 0.00000 -0.00000 0.00000 -0.00000 2.59633 R6 2.65290 -0.00001 -0.00001 -0.00001 -0.00001 2.65288 R7 2.61974 -0.00000 0.00002 -0.00001 0.00000 2.61974 R8 2.61375 0.00001 0.00001 0.00001 0.00003 2.61377 R9 2.57882 -0.00001 -0.00000 -0.00002 -0.00002 2.57880 R10 2.64147 0.00000 -0.00003 0.00002 -0.00001 2.64146 R11 2.04967 -0.00000 -0.00000 -0.00000 -0.00000 2.04967 R12 2.62404 0.00003 0.00001 0.00005 0.00005 2.62409 R13 2.86175 -0.00003 0.00006 -0.00019 -0.00013 2.86162 R14 2.63934 -0.00001 -0.00001 -0.00002 -0.00003 2.63931 R15 2.04276 -0.00000 0.00001 -0.00001 -0.00000 2.04276 R16 2.04394 0.00000 -0.00000 0.00000 0.00000 2.04395 R17 2.90755 0.00011 -0.00005 0.00042 0.00036 2.90791 R18 2.68434 0.00009 -0.00006 0.00018 0.00012 2.68446 R19 2.07584 0.00004 0.00003 0.00007 0.00010 2.07594 R20 2.86916 -0.00001 -0.00005 0.00011 0.00007 2.86922 R21 2.06867 -0.00000 -0.00001 -0.00001 -0.00002 2.06865 R22 2.07377 -0.00003 0.00006 -0.00013 -0.00007 2.07370 R23 2.29814 0.00001 0.00002 0.00001 0.00003 2.29817 R24 2.85510 0.00000 -0.00005 0.00001 -0.00005 2.85505 R25 2.05677 -0.00001 0.00000 -0.00004 -0.00004 2.05674 R26 2.06829 0.00003 0.00008 0.00010 0.00018 2.06847 R27 2.06533 -0.00001 -0.00006 -0.00006 -0.00011 2.06522 R28 1.83058 0.00005 0.00002 0.00006 0.00009 1.83067 R29 1.82810 -0.00000 0.00000 -0.00000 -0.00000 1.82810 A1 1.85154 -0.00000 -0.00000 -0.00001 -0.00001 1.85153 A2 1.93858 0.00000 0.00000 0.00000 0.00000 1.93858 A3 1.93880 -0.00000 0.00000 -0.00001 -0.00001 1.93879 A4 1.91130 0.00000 -0.00000 0.00000 0.00000 1.91130 A5 1.91055 0.00000 -0.00000 0.00000 0.00000 1.91055 A6 1.91205 0.00000 0.00000 0.00001 0.00001 1.91206 A7 2.06183 -0.00000 0.00001 -0.00002 -0.00001 2.06183 A8 1.99276 0.00001 -0.00000 0.00003 0.00003 1.99279 A9 2.20209 -0.00001 -0.00001 -0.00003 -0.00004 2.20205 A10 2.08831 0.00000 0.00001 0.00000 0.00001 2.08832 A11 2.09210 0.00000 -0.00000 0.00000 -0.00000 2.09210 A12 2.10040 0.00000 0.00000 0.00002 0.00002 2.10042 A13 2.09065 -0.00000 0.00000 -0.00002 -0.00001 2.09064 A14 2.10753 0.00000 -0.00001 0.00002 0.00001 2.10754 A15 2.06022 -0.00001 0.00004 -0.00006 -0.00002 2.06020 A16 2.11535 0.00000 -0.00003 0.00004 0.00001 2.11535 A17 2.07879 -0.00002 0.00002 -0.00006 -0.00004 2.07876 A18 2.08493 0.00002 0.00002 0.00002 0.00005 2.08498 A19 2.11921 0.00000 -0.00005 0.00003 -0.00001 2.11920 A20 2.10400 0.00001 -0.00001 0.00004 0.00003 2.10403 A21 2.08653 -0.00001 0.00001 -0.00005 -0.00004 2.08649 A22 2.09247 -0.00000 -0.00000 0.00001 0.00001 2.09248 A23 2.09558 -0.00000 -0.00001 -0.00000 -0.00001 2.09557 A24 2.10365 -0.00000 -0.00000 -0.00001 -0.00001 2.10363 A25 2.08394 0.00000 0.00001 0.00001 0.00002 2.08397 A26 1.93932 0.00004 -0.00001 0.00015 0.00014 1.93946 A27 1.90881 0.00004 -0.00002 0.00005 0.00002 1.90883 A28 1.88900 0.00001 -0.00010 0.00041 0.00031 1.88930 A29 1.93100 -0.00008 0.00004 -0.00033 -0.00029 1.93071 A30 1.88446 -0.00000 0.00009 -0.00013 -0.00004 1.88442 A31 1.91050 -0.00000 0.00001 -0.00014 -0.00013 1.91037 A32 1.99323 -0.00010 0.00005 -0.00022 -0.00017 1.99306 A33 1.93282 0.00003 0.00014 0.00012 0.00026 1.93308 A34 1.90497 -0.00002 -0.00010 -0.00055 -0.00065 1.90432 A35 1.90273 0.00004 0.00021 0.00020 0.00041 1.90314 A36 1.87635 0.00004 -0.00028 0.00004 -0.00024 1.87611 A37 1.84725 0.00002 -0.00004 0.00047 0.00043 1.84767 A38 2.12791 -0.00002 -0.00008 0.00020 0.00012 2.12803 A39 2.03967 0.00001 -0.00003 -0.00004 -0.00007 2.03960 A40 2.11560 0.00001 0.00012 -0.00017 -0.00005 2.11555 A41 1.92254 0.00006 -0.00005 0.00049 0.00043 1.92297 A42 1.90702 -0.00003 -0.00083 -0.00031 -0.00113 1.90589 A43 1.93520 -0.00002 0.00078 -0.00011 0.00067 1.93587 A44 1.90655 -0.00001 -0.00038 -0.00010 -0.00050 1.90605 A45 1.92529 -0.00000 0.00055 0.00004 0.00058 1.92587 A46 1.86617 0.00000 -0.00008 -0.00004 -0.00011 1.86606 A47 1.84678 0.00007 0.00010 -0.00001 0.00009 1.84686 A48 1.88107 -0.00001 0.00000 -0.00003 -0.00003 1.88104 D1 -3.13334 0.00000 -0.00005 0.00005 0.00000 -3.13334 D2 -1.05780 0.00000 -0.00005 0.00005 0.00000 -1.05780 D3 1.07508 0.00000 -0.00005 0.00006 0.00001 1.07509 D4 3.11717 -0.00000 0.00003 -0.00005 -0.00002 3.11715 D5 -0.01621 -0.00000 0.00005 -0.00005 0.00000 -0.01621 D6 -3.13521 0.00000 0.00001 0.00001 0.00003 -3.13518 D7 -0.00222 0.00000 0.00000 0.00011 0.00011 -0.00212 D8 -0.00124 -0.00000 -0.00001 0.00002 0.00001 -0.00123 D9 3.13175 0.00000 -0.00002 0.00011 0.00009 3.13184 D10 3.13961 -0.00000 -0.00000 -0.00006 -0.00006 3.13955 D11 0.00347 -0.00000 0.00002 -0.00006 -0.00004 0.00343 D12 0.00663 -0.00000 0.00002 -0.00006 -0.00004 0.00659 D13 -3.12951 -0.00000 0.00004 -0.00006 -0.00002 -3.12953 D14 -0.00729 0.00000 -0.00001 0.00007 0.00006 -0.00722 D15 3.12021 0.00000 -0.00002 0.00010 0.00008 3.12029 D16 -3.14032 0.00000 0.00001 -0.00002 -0.00001 -3.14034 D17 -0.01283 -0.00000 -0.00000 0.00001 0.00001 -0.01282 D18 -0.01454 -0.00000 -0.00003 -0.00004 -0.00007 -0.01461 D19 3.11846 0.00000 -0.00005 0.00006 0.00001 3.11847 D20 0.01028 -0.00000 0.00000 -0.00011 -0.00011 0.01017 D21 -3.10754 -0.00000 0.00013 -0.00003 0.00010 -3.10745 D22 -3.11676 -0.00000 0.00001 -0.00014 -0.00013 -3.11689 D23 0.04860 -0.00000 0.00014 -0.00006 0.00008 0.04867 D24 -0.00482 0.00000 0.00001 0.00006 0.00008 -0.00474 D25 3.11644 0.00000 -0.00008 0.00015 0.00006 3.11650 D26 3.11252 -0.00000 -0.00011 -0.00002 -0.00013 3.11239 D27 -0.04941 0.00000 -0.00021 0.00007 -0.00014 -0.04956 D28 1.37870 0.00003 0.00143 0.00020 0.00163 1.38033 D29 -2.76773 -0.00002 0.00146 -0.00009 0.00137 -2.76635 D30 -0.68755 0.00001 0.00139 0.00001 0.00141 -0.68614 D31 -1.73855 0.00003 0.00156 0.00028 0.00184 -1.73672 D32 0.39820 -0.00002 0.00159 -0.00000 0.00158 0.39979 D33 2.47838 0.00001 0.00152 0.00009 0.00162 2.48000 D34 -0.00359 0.00000 -0.00003 0.00002 -0.00000 -0.00360 D35 3.13261 0.00000 -0.00005 0.00002 -0.00003 3.13259 D36 -3.12478 0.00000 0.00007 -0.00006 0.00001 -3.12477 D37 0.01143 -0.00000 0.00005 -0.00006 -0.00001 0.01142 D38 -3.09504 -0.00002 0.00063 -0.00059 0.00004 -3.09499 D39 -0.93915 -0.00002 0.00106 -0.00039 0.00066 -0.93849 D40 1.08774 0.00001 0.00103 -0.00009 0.00094 1.08868 D41 1.06429 -0.00004 0.00064 -0.00052 0.00012 1.06441 D42 -3.06300 -0.00004 0.00107 -0.00033 0.00074 -3.06227 D43 -1.03612 -0.00001 0.00104 -0.00003 0.00101 -1.03510 D44 -1.02605 0.00001 0.00055 -0.00008 0.00047 -1.02558 D45 1.12984 0.00002 0.00098 0.00011 0.00109 1.13093 D46 -3.12646 0.00004 0.00095 0.00042 0.00137 -3.12509 D47 3.11740 0.00004 0.00156 0.00052 0.00208 3.11948 D48 -1.02406 0.00006 0.00156 0.00052 0.00208 -1.02198 D49 1.05058 0.00000 0.00170 0.00007 0.00177 1.05235 D50 -0.24582 0.00002 -0.00390 0.00026 -0.00363 -0.24946 D51 2.89867 0.00001 -0.00456 0.00017 -0.00438 2.89429 D52 -2.41785 0.00003 -0.00428 0.00011 -0.00417 -2.42202 D53 0.72664 0.00001 -0.00494 0.00002 -0.00492 0.72172 D54 1.87049 -0.00004 -0.00419 -0.00055 -0.00474 1.86575 D55 -1.26820 -0.00005 -0.00485 -0.00064 -0.00549 -1.27370 D56 2.94964 0.00001 -0.00846 0.00023 -0.00824 2.94140 D57 -1.23909 0.00002 -0.00951 0.00021 -0.00929 -1.24838 D58 0.81347 -0.00001 -0.00963 -0.00009 -0.00972 0.80375 D59 -0.18908 -0.00000 -0.00912 0.00014 -0.00898 -0.19806 D60 1.90538 0.00000 -0.01016 0.00012 -0.01004 1.89534 D61 -2.32524 -0.00002 -0.01028 -0.00018 -0.01047 -2.33571 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.020976 0.001800 NO RMS Displacement 0.003400 0.001200 NO Predicted change in Energy=-2.153342D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.087503 0.144160 0.047384 2 8 0 -0.027668 -0.069076 1.451252 3 6 0 1.204334 -0.041655 2.058769 4 6 0 1.164110 -0.230900 3.449219 5 6 0 2.338064 -0.217333 4.180483 6 6 0 3.570726 -0.025384 3.549965 7 6 0 3.603614 0.164841 2.174839 8 6 0 2.422851 0.159159 1.428898 9 1 0 2.469291 0.317526 0.359952 10 1 0 4.550682 0.337223 1.683034 11 6 0 4.841542 -0.060215 4.372722 12 6 0 5.264480 -1.507743 4.678810 13 6 0 6.498211 -1.623222 5.556243 14 8 0 7.232213 -0.675606 5.761805 15 6 0 6.778402 -2.977153 6.165315 16 1 0 7.776841 -2.994733 6.598189 17 1 0 6.042129 -3.178247 6.949908 18 1 0 6.673402 -3.769543 5.420028 19 1 0 4.442708 -2.062055 5.143307 20 1 0 5.480611 -2.025874 3.735933 21 8 0 5.872476 0.625629 3.676467 22 1 0 6.649819 0.589844 4.253469 23 1 0 4.646571 0.445180 5.328417 24 1 0 2.270788 -0.346385 5.255313 25 8 0 -0.028591 -0.418419 4.085265 26 1 0 -0.728558 -0.375926 3.418868 27 1 0 -1.140330 0.090351 -0.221046 28 1 0 0.307196 1.128988 -0.217939 29 1 0 0.466184 -0.629564 -0.492059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421230 0.000000 3 C 2.397715 1.373920 0.000000 4 C 3.644131 2.332037 1.403846 0.000000 5 C 4.805888 3.614882 2.412028 1.383148 0.000000 6 C 5.067490 4.165926 2.797095 2.417475 1.397803 7 C 4.260380 3.710055 2.410946 2.780618 2.402141 8 C 2.865429 2.461227 1.386308 2.412110 2.778517 9 H 2.581657 2.752309 2.148280 3.398212 3.860020 10 H 4.921929 4.602183 3.388624 3.861482 3.382376 11 C 6.560930 5.678404 4.310917 3.795457 2.515759 12 C 7.267916 6.363468 5.049635 4.467130 3.236881 13 C 8.766002 7.864695 6.539023 5.901758 4.601745 14 O 9.322278 8.464905 7.102795 6.509047 5.163651 15 C 9.711453 8.775072 7.520047 6.814643 5.592206 16 H 10.705774 9.795958 8.516153 7.828346 6.568070 17 H 9.810995 8.760400 7.560802 6.688553 5.491523 18 H 9.481150 8.622586 7.423336 6.838010 5.740193 19 H 7.166494 6.130865 4.907491 4.119741 2.959655 20 H 7.022701 6.276142 5.003654 4.683622 3.652950 21 O 6.994526 6.343965 4.985355 4.791032 3.668335 22 H 7.954954 7.271549 5.904982 5.604769 4.387265 23 H 7.098689 6.094701 4.772484 4.014474 2.661932 24 H 5.738004 4.453165 3.383501 2.121331 1.084638 25 O 4.077309 2.657079 2.401820 1.364644 2.377090 26 H 3.471073 2.111142 2.386981 1.898459 3.163761 27 H 1.087840 2.014947 3.272985 4.345629 5.618483 28 H 1.093650 2.081751 2.712685 4.003954 5.028232 29 H 1.093716 2.081945 2.719784 4.022401 5.050399 6 7 8 9 10 6 C 0.000000 7 C 1.388610 0.000000 8 C 2.418801 1.396661 0.000000 9 H 3.392186 2.145651 1.081611 0.000000 10 H 2.139446 1.080983 2.150338 2.466398 0.000000 11 C 1.514304 2.532549 3.816319 4.676813 2.734406 12 C 2.518031 3.438878 4.627672 5.458683 3.589998 13 C 3.892096 4.796848 6.067983 6.855665 4.757937 14 O 4.326837 5.171016 6.526935 7.269921 4.985259 15 C 5.083521 5.989600 7.158277 7.945161 6.003222 16 H 5.983319 6.853084 8.082934 8.834973 6.757868 17 H 5.254331 6.318535 7.397230 8.271223 6.505606 18 H 5.209843 5.952666 7.030719 7.744873 5.944459 19 H 2.728942 3.804596 4.776029 5.695373 4.212088 20 H 2.772040 3.280147 4.409839 5.094784 3.265485 21 O 2.395386 2.759518 4.143557 4.761918 2.409168 22 H 3.217800 3.712236 5.102053 5.719305 3.328262 23 H 2.131142 3.333377 4.498110 5.426094 3.648242 24 H 2.168201 3.395158 3.862661 4.944162 4.292600 25 O 3.660069 4.145218 3.660526 4.545216 5.226035 26 H 4.315543 4.539576 3.765326 4.479295 5.602863 27 H 6.035558 5.315150 3.927252 3.663131 6.006170 28 H 5.116669 4.185850 2.851076 2.380564 4.716753 29 H 5.132365 4.193673 2.853193 2.373887 4.727455 11 12 13 14 15 11 C 0.000000 12 C 1.538800 0.000000 13 C 2.566762 1.518327 0.000000 14 O 2.832590 2.395267 1.216138 0.000000 15 C 3.933617 2.580857 1.510829 2.380312 0.000000 16 H 4.709573 3.493868 2.145131 2.524779 1.088379 17 H 4.219647 2.924587 2.137385 3.015145 1.094588 18 H 4.267514 2.765900 2.157763 3.162519 1.092867 19 H 2.181796 1.094681 2.142004 3.175865 2.708758 20 H 2.162804 1.097356 2.123950 2.999248 2.913947 21 O 1.420555 2.434262 2.997071 2.809045 4.471589 22 H 1.925270 2.549501 2.572522 2.053199 4.049094 23 H 1.098541 2.148885 2.785456 2.851233 4.117944 24 H 2.733064 3.262407 4.426283 4.998066 5.297890 25 O 4.891742 5.436499 6.798123 7.456286 7.563656 26 H 5.659994 6.227758 7.638738 8.303797 8.406177 27 H 7.543750 8.220954 9.729373 10.318947 10.625512 28 H 6.561148 7.450179 8.901938 9.325758 9.974108 29 H 6.567649 7.108638 8.599690 9.213690 9.469736 16 17 18 19 20 16 H 0.000000 17 H 1.779497 0.000000 18 H 1.790523 1.757461 0.000000 19 H 3.755398 2.658541 2.822779 0.000000 20 H 3.795243 3.460188 2.701723 1.749072 0.000000 21 O 5.026937 5.021322 4.795730 3.379276 2.680963 22 H 4.429118 4.673177 4.512834 3.563105 2.911507 23 H 4.821194 4.207854 4.677641 2.522311 3.055771 24 H 6.255693 5.011398 5.579261 2.770074 3.928379 25 O 8.595170 7.257856 7.611067 4.879909 5.749543 26 H 9.450294 8.134092 8.385123 5.706025 6.432467 27 H 11.641978 10.662741 10.381469 8.036134 7.998309 28 H 10.920635 10.140008 9.813809 7.485197 7.235363 29 H 10.455207 9.642087 9.129173 7.044298 6.705974 21 22 23 24 25 21 O 0.000000 22 H 0.968749 0.000000 23 H 2.065029 2.278035 0.000000 24 H 4.050892 4.588696 2.505248 0.000000 25 O 6.006641 6.756186 4.914099 2.580958 0.000000 26 H 6.681550 7.487972 5.763038 3.517026 0.967390 27 H 8.040931 8.997622 8.025626 6.466604 4.476508 28 H 6.811174 7.779012 7.075297 5.999075 4.585278 29 H 6.941189 7.889508 7.246286 6.030678 4.608826 26 27 28 29 26 H 0.000000 27 H 3.692688 0.000000 28 H 4.069879 1.781603 0.000000 29 H 4.097206 1.781183 1.786875 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 -4.818812 -0.811382 0.775419 2 8 0 -3.994042 0.241698 0.295138 3 6 0 -2.659391 -0.018773 0.098878 4 6 0 -1.929363 1.069072 -0.405541 5 6 0 -0.575534 0.934002 -0.654541 6 6 0 0.080709 -0.273978 -0.401588 7 6 0 -0.647592 -1.347419 0.093933 8 6 0 -2.016280 -1.222493 0.342423 9 1 0 -2.567142 -2.073093 0.720463 10 1 0 -0.152105 -2.291872 0.270074 11 6 0 1.572184 -0.376043 -0.642838 12 6 0 2.365629 0.255550 0.514503 13 6 0 3.870627 0.248536 0.313887 14 8 0 4.402347 -0.433870 -0.540857 15 6 0 4.685628 1.130421 1.230761 16 1 0 5.743952 0.895189 1.134913 17 1 0 4.523684 2.178499 0.959779 18 1 0 4.363706 1.016981 2.268959 19 1 0 2.034403 1.282872 0.696785 20 1 0 2.153495 -0.296492 1.438861 21 8 0 1.930262 -1.740670 -0.808822 22 1 0 2.883928 -1.744600 -0.979056 23 1 0 1.811063 0.179120 -1.560183 24 1 0 -0.044613 1.787077 -1.062983 25 8 0 -2.550414 2.257014 -0.661161 26 1 0 -3.487873 2.152360 -0.446538 27 1 0 -5.822429 -0.398290 0.849602 28 1 0 -4.822011 -1.656274 0.081000 29 1 0 -4.490105 -1.149811 1.762148 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4614890 0.2509559 0.2314272 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 976.5097787108 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= 8.70D-07 NBFU= 488 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262018/Gau-993564.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000095 0.000004 -0.000018 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -728.716912664 A.U. after 8 cycles NFock= 8 Conv=0.97D-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 -0.000000417 0.000001905 -0.000002497 2 8 0.000000665 -0.000001616 -0.000001071 3 6 -0.000002428 0.000000365 0.000012121 4 6 -0.000012673 0.000000092 -0.000007974 5 6 0.000007464 0.000006785 -0.000001946 6 6 0.000032231 -0.000015395 0.000038467 7 6 -0.000011727 -0.000007258 -0.000020999 8 6 0.000014473 0.000000209 0.000000931 9 1 -0.000000282 0.000000275 0.000000941 10 1 0.000001500 0.000001683 0.000001529 11 6 -0.000122241 0.000063885 -0.000041210 12 6 0.000015275 -0.000128337 0.000031818 13 6 -0.000014898 0.000004342 -0.000036929 14 8 -0.000007695 0.000006764 -0.000007312 15 6 0.000006524 0.000005547 0.000000825 16 1 -0.000005405 -0.000012492 0.000010328 17 1 -0.000008152 0.000000705 0.000006461 18 1 0.000014177 0.000006573 -0.000007051 19 1 0.000010772 0.000025790 0.000012586 20 1 0.000013924 0.000021633 -0.000005314 21 8 0.000015194 0.000038414 0.000024718 22 1 0.000048140 -0.000025052 -0.000013538 23 1 0.000005083 0.000004803 0.000009062 24 1 -0.000002564 -0.000001062 -0.000001143 25 8 0.000004453 -0.000000464 -0.000002247 26 1 -0.000001682 0.000000373 -0.000000250 27 1 0.000000456 0.000000718 -0.000000307 28 1 0.000000286 0.000000296 0.000000472 29 1 -0.000000455 0.000000518 -0.000000471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128337 RMS 0.000024523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070950 RMS 0.000013250 Search for a local minimum. Step number 20 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 14 15 16 17 18 19 20 DE= -3.24D-07 DEPred=-2.15D-07 R= 1.51D+00 Trust test= 1.51D+00 RLast= 2.65D-02 DXMaxT set to 6.37D-01 ITU= 0 1 -1 1 1 1 0 1 1 1 1 1 -1 0 0 1 1 -1 1 0 Eigenvalues --- 0.00092 0.00186 0.00206 0.00786 0.01416 Eigenvalues --- 0.01531 0.02040 0.02111 0.02137 0.02164 Eigenvalues --- 0.02168 0.02175 0.02183 0.02212 0.02225 Eigenvalues --- 0.02238 0.03068 0.03789 0.04587 0.05228 Eigenvalues --- 0.05762 0.05856 0.06960 0.07502 0.08771 Eigenvalues --- 0.09592 0.10108 0.10653 0.13263 0.15866 Eigenvalues --- 0.15991 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16007 0.16013 0.16203 0.16372 0.16807 Eigenvalues --- 0.19350 0.20693 0.22402 0.23525 0.23708 Eigenvalues --- 0.24607 0.24914 0.24993 0.25001 0.25017 Eigenvalues --- 0.25536 0.26326 0.29758 0.30711 0.31355 Eigenvalues --- 0.33631 0.34029 0.34259 0.34307 0.34374 Eigenvalues --- 0.34385 0.34423 0.35043 0.35066 0.35486 Eigenvalues --- 0.35748 0.35823 0.42130 0.42327 0.42602 Eigenvalues --- 0.44160 0.45662 0.46786 0.47332 0.47988 Eigenvalues --- 0.50276 0.52233 0.53512 0.53875 0.53967 Eigenvalues --- 0.97416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-3.00400133D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.59135 -0.42029 -0.10252 -0.36514 0.25083 RFO-DIIS coefs: 0.04576 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00534363 RMS(Int)= 0.00002060 Iteration 2 RMS(Cart)= 0.00002230 RMS(Int)= 0.00000145 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000145 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 0.00000 2.68574 R2 2.05572 -0.00000 -0.00000 -0.00000 -0.00000 2.05572 R3 2.06670 -0.00000 0.00000 -0.00000 -0.00000 2.06670 R4 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 R5 2.59633 0.00000 -0.00000 0.00001 0.00001 2.59634 R6 2.65288 -0.00001 -0.00004 -0.00001 -0.00006 2.65283 R7 2.61974 0.00001 0.00005 0.00001 0.00006 2.61981 R8 2.61377 0.00001 0.00007 0.00001 0.00007 2.61384 R9 2.57880 -0.00000 -0.00003 0.00001 -0.00002 2.57878 R10 2.64146 -0.00000 -0.00008 0.00001 -0.00007 2.64139 R11 2.04967 -0.00000 -0.00001 0.00000 -0.00001 2.04966 R12 2.62409 0.00001 0.00007 0.00001 0.00009 2.62418 R13 2.86162 -0.00003 -0.00003 -0.00017 -0.00020 2.86142 R14 2.63931 -0.00001 -0.00006 -0.00001 -0.00008 2.63923 R15 2.04276 0.00000 0.00003 -0.00000 0.00003 2.04279 R16 2.04395 -0.00000 0.00000 -0.00001 -0.00000 2.04395 R17 2.90791 0.00007 0.00001 0.00026 0.00027 2.90818 R18 2.68446 0.00005 0.00014 0.00003 0.00017 2.68463 R19 2.07594 0.00001 -0.00001 -0.00001 -0.00003 2.07591 R20 2.86922 -0.00003 0.00002 -0.00004 -0.00002 2.86920 R21 2.06865 -0.00002 0.00005 -0.00008 -0.00003 2.06862 R22 2.07370 -0.00000 -0.00003 -0.00000 -0.00004 2.07366 R23 2.29817 -0.00000 -0.00000 0.00000 -0.00000 2.29816 R24 2.85505 0.00000 0.00002 0.00002 0.00004 2.85509 R25 2.05674 -0.00000 0.00000 -0.00002 -0.00002 2.05672 R26 2.06847 0.00001 -0.00011 0.00003 -0.00007 2.06840 R27 2.06522 -0.00000 0.00010 -0.00001 0.00009 2.06531 R28 1.83067 0.00003 -0.00003 0.00006 0.00003 1.83070 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 1.93858 -0.00000 0.00000 -0.00000 -0.00000 1.93858 A3 1.93879 0.00000 0.00000 0.00001 0.00001 1.93880 A4 1.91130 0.00000 -0.00000 0.00000 -0.00000 1.91130 A5 1.91055 -0.00000 -0.00001 -0.00000 -0.00001 1.91054 A6 1.91206 0.00000 0.00001 0.00000 0.00001 1.91206 A7 2.06183 0.00000 0.00001 0.00002 0.00004 2.06186 A8 1.99279 -0.00000 0.00002 -0.00002 0.00000 1.99279 A9 2.20205 -0.00000 -0.00005 0.00002 -0.00002 2.20203 A10 2.08832 0.00000 0.00002 -0.00000 0.00002 2.08834 A11 2.09210 -0.00000 -0.00001 -0.00001 -0.00001 2.09209 A12 2.10042 0.00000 0.00002 0.00000 0.00002 2.10044 A13 2.09064 -0.00000 -0.00002 0.00000 -0.00001 2.09063 A14 2.10754 0.00000 -0.00002 0.00001 -0.00000 2.10754 A15 2.06020 -0.00000 0.00008 -0.00004 0.00004 2.06024 A16 2.11535 0.00000 -0.00007 0.00003 -0.00004 2.11531 A17 2.07876 -0.00001 0.00002 -0.00002 -0.00000 2.07876 A18 2.08498 0.00001 0.00009 0.00001 0.00011 2.08508 A19 2.11920 -0.00001 -0.00012 0.00000 -0.00012 2.11908 A20 2.10403 0.00000 0.00001 0.00000 0.00001 2.10404 A21 2.08649 -0.00000 0.00003 -0.00003 0.00001 2.08650 A22 2.09248 0.00000 -0.00004 0.00003 -0.00002 2.09247 A23 2.09557 0.00000 -0.00003 0.00001 -0.00002 2.09556 A24 2.10363 -0.00000 -0.00002 0.00000 -0.00002 2.10362 A25 2.08397 0.00000 0.00005 -0.00001 0.00003 2.08400 A26 1.93946 0.00001 0.00002 -0.00011 -0.00009 1.93937 A27 1.90883 0.00002 -0.00009 0.00010 0.00002 1.90884 A28 1.88930 0.00000 0.00016 0.00005 0.00021 1.88951 A29 1.93071 -0.00003 -0.00008 -0.00003 -0.00011 1.93060 A30 1.88442 0.00000 0.00006 -0.00010 -0.00003 1.88439 A31 1.91037 -0.00000 -0.00007 0.00009 0.00001 1.91038 A32 1.99306 -0.00004 -0.00015 0.00002 -0.00013 1.99293 A33 1.93308 0.00001 -0.00006 -0.00018 -0.00024 1.93284 A34 1.90432 0.00000 0.00003 -0.00000 0.00002 1.90435 A35 1.90314 0.00002 -0.00004 -0.00007 -0.00011 1.90303 A36 1.87611 0.00001 0.00018 0.00004 0.00022 1.87633 A37 1.84767 0.00001 0.00005 0.00023 0.00028 1.84795 A38 2.12803 -0.00002 -0.00010 0.00005 -0.00005 2.12798 A39 2.03960 0.00001 0.00012 -0.00007 0.00005 2.03966 A40 2.11555 0.00001 -0.00002 0.00002 -0.00001 2.11555 A41 1.92297 0.00002 0.00007 0.00002 0.00010 1.92307 A42 1.90589 -0.00001 0.00082 -0.00001 0.00081 1.90670 A43 1.93587 -0.00001 -0.00090 0.00006 -0.00083 1.93504 A44 1.90605 -0.00001 0.00057 -0.00010 0.00047 1.90652 A45 1.92587 -0.00001 -0.00054 -0.00001 -0.00054 1.92532 A46 1.86606 0.00001 -0.00001 0.00004 0.00003 1.86608 A47 1.84686 0.00004 0.00019 -0.00003 0.00016 1.84702 A48 1.88104 0.00000 -0.00000 0.00004 0.00003 1.88107 D1 -3.13334 0.00000 0.00001 0.00007 0.00008 -3.13326 D2 -1.05780 0.00000 0.00001 0.00007 0.00008 -1.05772 D3 1.07509 0.00000 0.00002 0.00007 0.00009 1.07518 D4 3.11715 -0.00000 -0.00011 -0.00002 -0.00012 3.11703 D5 -0.01621 -0.00000 -0.00006 -0.00004 -0.00010 -0.01631 D6 -3.13518 0.00000 0.00007 -0.00000 0.00007 -3.13511 D7 -0.00212 0.00000 0.00006 -0.00005 0.00001 -0.00210 D8 -0.00123 0.00000 0.00002 0.00003 0.00005 -0.00118 D9 3.13184 0.00000 0.00001 -0.00002 -0.00001 3.13183 D10 3.13955 -0.00000 -0.00004 0.00002 -0.00001 3.13954 D11 0.00343 0.00000 0.00001 0.00001 0.00002 0.00345 D12 0.00659 -0.00000 0.00002 -0.00001 0.00001 0.00660 D13 -3.12953 -0.00000 0.00007 -0.00002 0.00005 -3.12948 D14 -0.00722 0.00000 -0.00001 -0.00004 -0.00004 -0.00727 D15 3.12029 0.00000 0.00002 -0.00002 0.00000 3.12030 D16 -3.14034 0.00000 0.00000 0.00001 0.00001 -3.14032 D17 -0.01282 0.00000 0.00003 0.00003 0.00006 -0.01276 D18 -0.01461 -0.00000 -0.00015 0.00002 -0.00013 -0.01474 D19 3.11847 -0.00000 -0.00015 -0.00003 -0.00019 3.11828 D20 0.01017 -0.00000 -0.00004 0.00003 -0.00001 0.01016 D21 -3.10745 0.00000 0.00039 0.00000 0.00040 -3.10705 D22 -3.11689 -0.00000 -0.00007 0.00001 -0.00006 -3.11696 D23 0.04867 0.00000 0.00037 -0.00002 0.00034 0.04902 D24 -0.00474 0.00000 0.00008 -0.00001 0.00007 -0.00467 D25 3.11650 -0.00000 -0.00017 -0.00001 -0.00018 3.11632 D26 3.11239 -0.00000 -0.00037 0.00002 -0.00034 3.11205 D27 -0.04956 -0.00000 -0.00062 0.00002 -0.00060 -0.05015 D28 1.38033 0.00001 0.00450 -0.00005 0.00445 1.38478 D29 -2.76635 -0.00001 0.00436 -0.00010 0.00426 -2.76209 D30 -0.68614 0.00001 0.00431 0.00010 0.00441 -0.68173 D31 -1.73672 0.00002 0.00494 -0.00008 0.00486 -1.73185 D32 0.39979 -0.00001 0.00480 -0.00013 0.00468 0.40446 D33 2.48000 0.00001 0.00475 0.00007 0.00482 2.48483 D34 -0.00360 0.00000 -0.00007 -0.00000 -0.00007 -0.00366 D35 3.13259 -0.00000 -0.00012 0.00001 -0.00010 3.13248 D36 -3.12477 0.00000 0.00019 -0.00000 0.00018 -3.12458 D37 0.01142 0.00000 0.00013 0.00002 0.00015 0.01157 D38 -3.09499 -0.00000 -0.00081 0.00008 -0.00074 -3.09573 D39 -0.93849 -0.00001 -0.00101 -0.00015 -0.00116 -0.93965 D40 1.08868 0.00001 -0.00097 0.00002 -0.00095 1.08773 D41 1.06441 -0.00001 -0.00066 0.00004 -0.00062 1.06379 D42 -3.06227 -0.00002 -0.00086 -0.00018 -0.00105 -3.06332 D43 -1.03510 -0.00000 -0.00082 -0.00001 -0.00083 -1.03593 D44 -1.02558 0.00001 -0.00057 0.00001 -0.00055 -1.02613 D45 1.13093 -0.00000 -0.00077 -0.00021 -0.00098 1.12995 D46 -3.12509 0.00002 -0.00072 -0.00004 -0.00077 -3.12586 D47 3.11948 0.00003 -0.00027 0.00052 0.00024 3.11973 D48 -1.02198 0.00003 -0.00035 0.00042 0.00007 -1.02191 D49 1.05235 0.00001 -0.00037 0.00034 -0.00003 1.05232 D50 -0.24946 0.00001 0.00262 -0.00023 0.00239 -0.24706 D51 2.89429 0.00000 0.00285 -0.00011 0.00274 2.89702 D52 -2.42202 0.00002 0.00283 0.00006 0.00289 -2.41913 D53 0.72172 0.00001 0.00306 0.00017 0.00323 0.72495 D54 1.86575 -0.00001 0.00269 -0.00020 0.00250 1.86824 D55 -1.27370 -0.00002 0.00292 -0.00008 0.00284 -1.27086 D56 2.94140 0.00001 0.00885 0.00006 0.00891 2.95032 D57 -1.24838 0.00001 0.01013 -0.00006 0.01006 -1.23832 D58 0.80375 0.00001 0.01008 0.00002 0.01010 0.81385 D59 -0.19806 0.00000 0.00908 0.00017 0.00926 -0.18880 D60 1.89534 0.00000 0.01035 0.00006 0.01040 1.90575 D61 -2.33571 0.00001 0.01031 0.00013 0.01044 -2.32527 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.026618 0.001800 NO RMS Displacement 0.005344 0.001200 NO Predicted change in Energy=-1.318895D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.086372 0.141526 0.046697 2 8 0 -0.027580 -0.068222 1.451135 3 6 0 1.204135 -0.041158 2.059258 4 6 0 1.162854 -0.226641 3.450153 5 6 0 2.336464 -0.212926 4.182039 6 6 0 3.569731 -0.024599 3.551694 7 6 0 3.603661 0.161857 2.176031 8 6 0 2.423329 0.156068 1.429486 9 1 0 2.470556 0.311558 0.360154 10 1 0 4.551252 0.331612 1.684289 11 6 0 4.840082 -0.059669 4.374963 12 6 0 5.263816 -1.507501 4.679226 13 6 0 6.497786 -1.623262 5.556266 14 8 0 7.229889 -0.674809 5.764708 15 6 0 6.780983 -2.978617 6.160817 16 1 0 7.776004 -2.992709 6.601595 17 1 0 6.039370 -3.189183 6.937806 18 1 0 6.687488 -3.767134 5.409843 19 1 0 4.442406 -2.062428 5.143590 20 1 0 5.479794 -2.024452 3.735689 21 8 0 5.871019 0.627680 3.680014 22 1 0 6.648257 0.591534 4.257165 23 1 0 4.644521 0.444262 5.331295 24 1 0 2.268453 -0.339016 5.257170 25 8 0 -0.030466 -0.410577 4.086061 26 1 0 -0.730048 -0.368632 3.419224 27 1 0 -1.139153 0.088738 -0.222117 28 1 0 0.310051 1.125034 -0.220938 29 1 0 0.466316 -0.634469 -0.490502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421231 0.000000 3 C 2.397746 1.373924 0.000000 4 C 3.644122 2.332017 1.403815 0.000000 5 C 4.805916 3.614897 2.412027 1.383187 0.000000 6 C 5.067513 4.165920 2.797085 2.417475 1.397766 7 C 4.260378 3.710029 2.410928 2.780622 2.402149 8 C 2.865470 2.461245 1.386342 2.412127 2.778534 9 H 2.581676 2.752300 2.148299 3.398211 3.860035 10 H 4.921931 4.602166 3.388621 3.861498 3.382390 11 C 6.560817 5.678290 4.310794 3.795413 2.515713 12 C 7.266646 6.363251 5.049298 4.468682 3.239215 13 C 8.764757 7.864518 6.538720 5.903199 4.603710 14 O 9.321466 8.464379 7.102224 6.508989 5.163699 15 C 9.709703 8.775422 7.520152 6.817950 5.596281 16 H 10.705470 9.796723 8.516687 7.830484 6.570392 17 H 9.803353 8.755103 7.555779 6.687360 5.492165 18 H 9.482940 8.628178 7.428087 6.848143 5.750766 19 H 7.165582 6.131219 4.907651 4.122294 2.963145 20 H 7.020138 6.275125 5.002514 4.685044 3.655323 21 O 6.994845 6.343946 4.985379 4.790566 3.667660 22 H 7.955236 7.271580 5.905045 5.604491 4.386839 23 H 7.099294 6.094818 4.772642 4.013827 2.660792 24 H 5.738044 4.453201 3.383509 2.121388 1.084634 25 O 4.077304 2.657076 2.401800 1.364633 2.377106 26 H 3.471098 2.111180 2.387009 1.898472 3.163800 27 H 1.087839 2.014945 3.273002 4.345603 5.618497 28 H 1.093649 2.081750 2.712689 4.003899 5.028190 29 H 1.093716 2.081952 2.719866 4.022469 5.050524 6 7 8 9 10 6 C 0.000000 7 C 1.388656 0.000000 8 C 2.418810 1.396620 0.000000 9 H 3.392213 2.145634 1.081609 0.000000 10 H 2.139502 1.080998 2.150302 2.466380 0.000000 11 C 1.514198 2.532413 3.816160 4.676661 2.734273 12 C 2.517987 3.436403 4.625650 5.455792 3.586047 13 C 3.891984 4.794643 6.066097 6.852860 4.754233 14 O 4.326311 5.169927 6.525912 7.268657 4.983753 15 C 5.083885 5.986357 7.155480 7.940574 5.997384 16 H 5.983671 6.851669 8.081871 8.832981 6.755001 17 H 5.251616 6.311628 7.389726 8.261787 6.496917 18 H 5.213415 5.950169 7.029780 7.740646 5.936579 19 H 2.729183 3.802281 4.774197 5.692562 4.208329 20 H 2.771572 3.276028 4.406271 5.089862 3.259060 21 O 2.395384 2.760412 4.144136 4.762830 2.410884 22 H 3.217861 3.712857 5.102491 5.719988 3.329366 23 H 2.131193 3.334491 4.498985 5.427336 3.649937 24 H 2.168140 3.395154 3.862675 4.944174 4.292597 25 O 3.660047 4.145211 3.660544 4.545215 5.226040 26 H 4.315554 4.539602 3.765389 4.479335 5.602899 27 H 6.035568 5.315143 3.927289 3.663153 6.006171 28 H 5.116631 4.185813 2.851094 2.380587 4.716694 29 H 5.132492 4.193741 2.853279 2.373935 4.727551 11 12 13 14 15 11 C 0.000000 12 C 1.538943 0.000000 13 C 2.566765 1.518315 0.000000 14 O 2.832131 2.395222 1.216136 0.000000 15 C 3.934034 2.580908 1.510850 2.380325 0.000000 16 H 4.709592 3.494629 2.145214 2.524140 1.088371 17 H 4.219042 2.920739 2.137967 3.019200 1.094549 18 H 4.269565 2.768859 2.157224 3.159526 1.092915 19 H 2.181737 1.094665 2.141904 3.175112 2.709815 20 H 2.162932 1.097336 2.124090 3.000214 2.912862 21 O 1.420646 2.434363 2.996648 2.808728 4.470771 22 H 1.925470 2.549659 2.572086 2.052951 4.048146 23 H 1.098526 2.148977 2.785652 2.850315 4.119305 24 H 2.733057 3.266738 4.430124 4.998620 5.305374 25 O 4.891711 5.439165 6.800748 7.456569 7.569364 26 H 5.659969 6.229851 7.640853 8.303953 8.410942 27 H 7.543635 8.220046 9.728488 10.318233 10.624456 28 H 6.561022 7.448600 8.900409 9.324782 9.971946 29 H 6.567570 7.106637 8.597659 9.212774 9.466261 16 17 18 19 20 16 H 0.000000 17 H 1.779758 0.000000 18 H 1.790217 1.757485 0.000000 19 H 3.755540 2.653127 2.831485 0.000000 20 H 3.797831 3.453009 2.701528 1.749228 0.000000 21 O 5.027109 5.020956 4.793050 3.379300 2.681411 22 H 4.428879 4.674441 4.508680 3.563010 2.912151 23 H 4.820023 4.210511 4.681425 2.521820 3.055845 24 H 6.259608 5.016752 5.594923 2.776530 3.932977 25 O 8.598622 7.259202 7.625600 4.884011 5.752419 26 H 9.453370 8.133938 8.398346 5.709349 6.434597 27 H 11.642096 10.655536 10.384750 8.035678 7.996266 28 H 10.919855 10.133370 9.813802 7.484279 7.231902 29 H 10.454219 9.631472 9.128562 7.042113 6.702814 21 22 23 24 25 21 O 0.000000 22 H 0.968766 0.000000 23 H 2.065107 2.278245 0.000000 24 H 4.049741 4.587877 2.502942 0.000000 25 O 6.005862 6.755652 4.912928 2.581016 0.000000 26 H 6.680924 7.487553 5.762188 3.517091 0.967392 27 H 8.041119 8.997806 8.026061 6.466632 4.476483 28 H 6.810959 7.778874 7.076607 5.999037 4.585226 29 H 6.942410 7.890489 7.246680 6.030814 4.608889 26 27 28 29 26 H 0.000000 27 H 3.692685 0.000000 28 H 4.069843 1.781601 0.000000 29 H 4.097306 1.781177 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 -4.817346 -0.814290 0.777498 2 8 0 -3.993983 0.239636 0.296654 3 6 0 -2.659186 -0.019416 0.099481 4 6 0 -1.930704 1.069129 -0.405573 5 6 0 -0.576885 0.935445 -0.655589 6 6 0 0.080800 -0.271779 -0.402982 7 6 0 -0.646018 -1.345949 0.093264 8 6 0 -2.014621 -1.222463 0.342708 9 1 0 -2.564343 -2.073597 0.721198 10 1 0 -0.149441 -2.289922 0.268997 11 6 0 1.572181 -0.372306 -0.644794 12 6 0 2.365489 0.254509 0.515427 13 6 0 3.870509 0.247913 0.315049 14 8 0 4.401942 -0.429332 -0.543965 15 6 0 4.685964 1.123076 1.237975 16 1 0 5.744907 0.894123 1.134187 17 1 0 4.517334 2.173672 0.981362 18 1 0 4.370012 0.994620 2.276308 19 1 0 2.034544 1.281265 0.701275 20 1 0 2.152826 -0.301058 1.437525 21 8 0 1.930752 -1.736177 -0.816600 22 1 0 2.884456 -1.739217 -0.986735 23 1 0 1.811017 0.186882 -1.559685 24 1 0 -0.047125 1.789012 -1.064501 25 8 0 -2.553180 2.256377 -0.660893 26 1 0 -3.490405 2.150756 -0.445716 27 1 0 -5.821352 -0.402250 0.852270 28 1 0 -4.820080 -1.659220 0.083125 29 1 0 -4.487691 -1.152315 1.764048 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4613041 0.2508733 0.2315014 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 976.5060135000 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= 8.71D-07 NBFU= 488 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262018/Gau-993564.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 -0.001199 -0.000049 -0.000114 Ang= -0.14 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) = -728.716913056 A.U. after 10 cycles NFock= 10 Conv=0.57D-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 0.000001217 0.000002373 -0.000000392 2 8 0.000000575 -0.000002184 -0.000000859 3 6 -0.000000934 0.000001056 0.000000018 4 6 -0.000001896 0.000001504 -0.000000295 5 6 -0.000001928 -0.000000927 -0.000001936 6 6 0.000015904 -0.000012712 0.000009480 7 6 -0.000005529 0.000003470 -0.000005453 8 6 0.000001156 -0.000000276 0.000000967 9 1 -0.000000033 0.000000681 -0.000000755 10 1 0.000000715 -0.000000086 0.000001377 11 6 -0.000021353 0.000022696 -0.000013454 12 6 0.000004025 -0.000048103 0.000015907 13 6 0.000012827 -0.000002075 0.000008189 14 8 0.000002961 0.000005252 -0.000005199 15 6 0.000004713 0.000004918 -0.000003101 16 1 -0.000001855 0.000004812 0.000000338 17 1 -0.000006706 -0.000003183 -0.000003419 18 1 -0.000010670 -0.000004754 0.000001072 19 1 0.000002495 0.000002325 -0.000001817 20 1 0.000001456 0.000013729 -0.000001025 21 8 -0.000007211 0.000030808 0.000007473 22 1 0.000009699 -0.000021964 -0.000006281 23 1 -0.000002496 0.000002571 -0.000000464 24 1 -0.000001595 -0.000000402 -0.000000021 25 8 0.000001188 -0.000000873 0.000000857 26 1 0.000001832 -0.000000322 -0.000000773 27 1 0.000000354 0.000000791 -0.000000243 28 1 0.000000657 0.000000476 -0.000000006 29 1 0.000000430 0.000000400 -0.000000186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048103 RMS 0.000008865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028029 RMS 0.000004717 Search for a local minimum. Step number 21 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 14 15 16 17 18 19 20 21 DE= -3.92D-07 DEPred=-1.32D-07 R= 2.97D+00 Trust test= 2.97D+00 RLast= 2.77D-02 DXMaxT set to 6.37D-01 ITU= 0 0 1 -1 1 1 1 0 1 1 1 1 1 -1 0 0 1 1 -1 1 ITU= 0 Eigenvalues --- 0.00084 0.00123 0.00212 0.00772 0.01415 Eigenvalues --- 0.01535 0.02039 0.02111 0.02137 0.02163 Eigenvalues --- 0.02168 0.02175 0.02183 0.02212 0.02225 Eigenvalues --- 0.02238 0.03036 0.03660 0.03985 0.05098 Eigenvalues --- 0.05752 0.05846 0.06972 0.07435 0.08691 Eigenvalues --- 0.09522 0.10108 0.10653 0.13265 0.15842 Eigenvalues --- 0.15992 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16010 0.16019 0.16214 0.16416 0.16787 Eigenvalues --- 0.19169 0.20757 0.22404 0.23132 0.23594 Eigenvalues --- 0.24607 0.24854 0.24994 0.25002 0.25021 Eigenvalues --- 0.25560 0.26067 0.29798 0.29957 0.31357 Eigenvalues --- 0.33639 0.33999 0.34292 0.34348 0.34374 Eigenvalues --- 0.34385 0.34423 0.35045 0.35066 0.35484 Eigenvalues --- 0.35748 0.35823 0.42121 0.42327 0.42595 Eigenvalues --- 0.43865 0.45655 0.46713 0.47315 0.47955 Eigenvalues --- 0.50268 0.52142 0.52285 0.53622 0.53931 Eigenvalues --- 0.97412 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.61473828D-07. 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. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.53655 -0.47323 -0.01063 -0.15697 0.10428 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00178657 RMS(Int)= 0.00000334 Iteration 2 RMS(Cart)= 0.00000360 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 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 0.00000 2.68574 R2 2.05572 -0.00000 -0.00000 0.00000 -0.00000 2.05572 R3 2.06670 -0.00000 -0.00000 0.00000 -0.00000 2.06670 R4 2.06682 0.00000 -0.00000 0.00000 0.00000 2.06682 R5 2.59634 -0.00000 0.00000 -0.00001 -0.00000 2.59634 R6 2.65283 0.00000 -0.00002 0.00001 -0.00001 2.65281 R7 2.61981 -0.00000 0.00002 -0.00000 0.00001 2.61982 R8 2.61384 -0.00000 0.00002 -0.00001 0.00002 2.61386 R9 2.57878 -0.00000 -0.00001 -0.00000 -0.00001 2.57877 R10 2.64139 0.00000 -0.00001 -0.00001 -0.00002 2.64138 R11 2.04966 0.00000 -0.00000 0.00000 -0.00000 2.04966 R12 2.62418 0.00000 0.00004 -0.00000 0.00004 2.62422 R13 2.86142 -0.00001 -0.00013 0.00005 -0.00008 2.86134 R14 2.63923 -0.00000 -0.00003 0.00000 -0.00003 2.63920 R15 2.04279 -0.00000 0.00000 0.00000 0.00001 2.04280 R16 2.04395 0.00000 -0.00000 0.00001 0.00000 2.04395 R17 2.90818 0.00003 0.00028 -0.00007 0.00021 2.90839 R18 2.68463 0.00001 0.00009 -0.00008 0.00001 2.68464 R19 2.07591 0.00000 0.00004 -0.00001 0.00002 2.07594 R20 2.86920 0.00000 -0.00002 0.00002 0.00000 2.86920 R21 2.06862 -0.00000 -0.00005 0.00001 -0.00004 2.06858 R22 2.07366 -0.00001 -0.00002 0.00001 -0.00001 2.07366 R23 2.29816 0.00001 0.00001 -0.00000 0.00001 2.29818 R24 2.85509 -0.00001 -0.00005 0.00000 -0.00005 2.85504 R25 2.05672 -0.00000 -0.00002 0.00002 -0.00000 2.05672 R26 2.06840 0.00000 0.00009 -0.00002 0.00006 2.06846 R27 2.06531 0.00000 -0.00003 0.00000 -0.00003 2.06528 R28 1.83070 0.00000 0.00007 -0.00002 0.00005 1.83075 R29 1.82811 -0.00000 0.00000 -0.00001 -0.00000 1.82810 A1 1.85153 -0.00000 -0.00000 0.00000 -0.00000 1.85153 A2 1.93858 0.00000 -0.00000 0.00000 0.00000 1.93858 A3 1.93880 -0.00000 0.00000 -0.00001 -0.00000 1.93879 A4 1.91130 0.00000 0.00000 0.00000 0.00000 1.91130 A5 1.91054 0.00000 -0.00000 0.00000 0.00000 1.91054 A6 1.91206 0.00000 0.00001 -0.00000 0.00000 1.91207 A7 2.06186 -0.00000 0.00002 -0.00003 -0.00001 2.06185 A8 1.99279 0.00000 -0.00000 0.00002 0.00002 1.99281 A9 2.20203 -0.00000 -0.00001 -0.00002 -0.00003 2.20200 A10 2.08834 -0.00000 0.00001 -0.00000 0.00001 2.08834 A11 2.09209 0.00000 -0.00001 0.00001 0.00000 2.09209 A12 2.10044 0.00000 0.00001 0.00001 0.00001 2.10046 A13 2.09063 -0.00000 -0.00000 -0.00001 -0.00001 2.09061 A14 2.10754 0.00000 0.00001 -0.00001 0.00000 2.10755 A15 2.06024 -0.00000 -0.00001 0.00002 0.00001 2.06025 A16 2.11531 0.00000 0.00000 -0.00001 -0.00001 2.11530 A17 2.07876 -0.00000 -0.00002 0.00000 -0.00001 2.07874 A18 2.08508 0.00000 0.00004 0.00001 0.00005 2.08514 A19 2.11908 0.00000 -0.00003 -0.00001 -0.00004 2.11904 A20 2.10404 0.00000 0.00001 0.00000 0.00001 2.10405 A21 2.08650 -0.00000 -0.00002 0.00000 -0.00002 2.08648 A22 2.09247 0.00000 0.00001 -0.00001 0.00000 2.09247 A23 2.09556 0.00000 -0.00000 -0.00001 -0.00001 2.09555 A24 2.10362 -0.00000 -0.00001 -0.00000 -0.00001 2.10361 A25 2.08400 0.00000 0.00001 0.00001 0.00002 2.08402 A26 1.93937 -0.00001 0.00003 -0.00006 -0.00003 1.93934 A27 1.90884 0.00000 0.00007 -0.00007 -0.00000 1.90884 A28 1.88951 0.00000 0.00015 -0.00008 0.00007 1.88958 A29 1.93060 0.00000 -0.00021 0.00020 -0.00001 1.93059 A30 1.88439 -0.00000 -0.00001 -0.00002 -0.00003 1.88435 A31 1.91038 -0.00000 -0.00003 0.00003 0.00000 1.91038 A32 1.99293 0.00000 -0.00016 0.00017 0.00000 1.99294 A33 1.93284 -0.00000 0.00003 0.00001 0.00004 1.93288 A34 1.90435 -0.00001 -0.00027 0.00004 -0.00024 1.90411 A35 1.90303 0.00000 0.00015 0.00002 0.00017 1.90320 A36 1.87633 0.00000 -0.00004 -0.00010 -0.00014 1.87619 A37 1.84795 0.00000 0.00033 -0.00016 0.00016 1.84812 A38 2.12798 0.00000 0.00002 0.00002 0.00004 2.12801 A39 2.03966 -0.00002 -0.00008 -0.00000 -0.00008 2.03958 A40 2.11555 0.00001 0.00006 -0.00002 0.00005 2.11559 A41 1.92307 -0.00000 0.00020 -0.00011 0.00010 1.92317 A42 1.90670 -0.00000 -0.00058 0.00010 -0.00048 1.90622 A43 1.93504 0.00000 0.00033 0.00001 0.00033 1.93537 A44 1.90652 0.00000 -0.00019 0.00001 -0.00019 1.90634 A45 1.92532 0.00001 0.00032 -0.00003 0.00029 1.92561 A46 1.86608 -0.00001 -0.00011 0.00003 -0.00007 1.86601 A47 1.84702 -0.00000 0.00012 -0.00011 0.00001 1.84703 A48 1.88107 -0.00000 0.00001 -0.00004 -0.00002 1.88105 D1 -3.13326 0.00000 0.00004 0.00001 0.00005 -3.13321 D2 -1.05772 0.00000 0.00003 0.00002 0.00005 -1.05767 D3 1.07518 0.00000 0.00004 0.00001 0.00005 1.07524 D4 3.11703 -0.00000 -0.00002 -0.00006 -0.00008 3.11695 D5 -0.01631 -0.00000 -0.00003 -0.00003 -0.00006 -0.01637 D6 -3.13511 -0.00000 0.00001 0.00001 0.00002 -3.13510 D7 -0.00210 0.00000 0.00001 0.00002 0.00003 -0.00207 D8 -0.00118 -0.00000 0.00001 -0.00002 -0.00001 -0.00119 D9 3.13183 0.00000 0.00001 -0.00000 0.00001 3.13184 D10 3.13954 -0.00000 -0.00002 0.00000 -0.00002 3.13952 D11 0.00345 -0.00000 -0.00000 -0.00000 -0.00000 0.00345 D12 0.00660 -0.00000 -0.00002 0.00003 0.00001 0.00661 D13 -3.12948 0.00000 -0.00000 0.00002 0.00002 -3.12946 D14 -0.00727 0.00000 0.00002 -0.00003 -0.00001 -0.00727 D15 3.12030 -0.00000 0.00002 -0.00002 0.00000 3.12030 D16 -3.14032 -0.00000 0.00002 -0.00004 -0.00002 -3.14035 D17 -0.01276 -0.00000 0.00002 -0.00004 -0.00002 -0.01278 D18 -0.01474 -0.00000 -0.00005 0.00001 -0.00004 -0.01478 D19 3.11828 0.00000 -0.00005 0.00002 -0.00002 3.11826 D20 0.01016 0.00000 -0.00005 0.00006 0.00001 0.01017 D21 -3.10705 -0.00000 0.00005 0.00003 0.00008 -3.10697 D22 -3.11696 0.00000 -0.00005 0.00006 0.00001 -3.11695 D23 0.04902 -0.00000 0.00005 0.00003 0.00008 0.04909 D24 -0.00467 -0.00000 0.00005 -0.00006 -0.00001 -0.00468 D25 3.11632 0.00000 -0.00002 -0.00004 -0.00006 3.11625 D26 3.11205 0.00000 -0.00006 -0.00002 -0.00008 3.11197 D27 -0.05015 0.00000 -0.00012 -0.00001 -0.00013 -0.05028 D28 1.38478 -0.00000 0.00147 -0.00018 0.00129 1.38607 D29 -2.76209 0.00000 0.00127 -0.00001 0.00126 -2.76083 D30 -0.68173 0.00000 0.00137 -0.00006 0.00130 -0.68043 D31 -1.73185 -0.00000 0.00157 -0.00021 0.00136 -1.73049 D32 0.40446 -0.00000 0.00138 -0.00004 0.00133 0.40580 D33 2.48483 0.00000 0.00147 -0.00010 0.00137 2.48620 D34 -0.00366 0.00000 -0.00001 0.00001 -0.00000 -0.00366 D35 3.13248 0.00000 -0.00003 0.00001 -0.00001 3.13247 D36 -3.12458 -0.00000 0.00005 -0.00000 0.00005 -3.12453 D37 0.01157 -0.00000 0.00004 -0.00000 0.00004 0.01160 D38 -3.09573 -0.00000 0.00044 -0.00020 0.00024 -3.09549 D39 -0.93965 0.00000 0.00054 -0.00004 0.00050 -0.93915 D40 1.08773 -0.00000 0.00079 -0.00021 0.00058 1.08831 D41 1.06379 -0.00000 0.00047 -0.00021 0.00026 1.06405 D42 -3.06332 -0.00000 0.00057 -0.00005 0.00052 -3.06280 D43 -1.03593 -0.00000 0.00082 -0.00022 0.00060 -1.03533 D44 -1.02613 -0.00000 0.00063 -0.00034 0.00028 -1.02585 D45 1.12995 0.00000 0.00073 -0.00019 0.00054 1.13049 D46 -3.12586 -0.00000 0.00098 -0.00036 0.00062 -3.12523 D47 3.11973 0.00002 0.00123 0.00017 0.00140 3.12113 D48 -1.02191 0.00001 0.00118 0.00018 0.00136 -1.02055 D49 1.05232 0.00001 0.00103 0.00029 0.00132 1.05364 D50 -0.24706 -0.00000 -0.00258 -0.00039 -0.00297 -0.25003 D51 2.89702 -0.00001 -0.00312 -0.00011 -0.00324 2.89379 D52 -2.41913 -0.00000 -0.00262 -0.00054 -0.00315 -2.42229 D53 0.72495 -0.00000 -0.00316 -0.00026 -0.00342 0.72153 D54 1.86824 -0.00001 -0.00306 -0.00030 -0.00336 1.86488 D55 -1.27086 -0.00001 -0.00360 -0.00003 -0.00363 -1.27449 D56 2.95032 0.00000 -0.00327 -0.00008 -0.00335 2.94696 D57 -1.23832 0.00000 -0.00375 -0.00008 -0.00383 -1.24215 D58 0.81385 -0.00000 -0.00404 0.00003 -0.00401 0.80983 D59 -0.18880 0.00000 -0.00382 0.00019 -0.00362 -0.19243 D60 1.90575 0.00000 -0.00430 0.00020 -0.00410 1.90165 D61 -2.32527 -0.00001 -0.00458 0.00030 -0.00428 -2.32955 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.010492 0.001800 NO RMS Displacement 0.001787 0.001200 NO Predicted change in Energy=-7.474080D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.086169 0.141481 0.046690 2 8 0 -0.027514 -0.068446 1.451109 3 6 0 1.204131 -0.041306 2.059362 4 6 0 1.162750 -0.226870 3.450237 5 6 0 2.336302 -0.213068 4.182231 6 6 0 3.569598 -0.024581 3.552009 7 6 0 3.603613 0.161965 2.176342 8 6 0 2.423361 0.156094 1.429698 9 1 0 2.470648 0.311669 0.360379 10 1 0 4.551232 0.331901 1.684705 11 6 0 4.839896 -0.059653 4.375284 12 6 0 5.264736 -1.507640 4.677833 13 6 0 6.498553 -1.623543 5.555069 14 8 0 7.231545 -0.675546 5.762506 15 6 0 6.780173 -2.978404 6.161390 16 1 0 7.776440 -2.994219 6.599281 17 1 0 6.040384 -3.184963 6.941235 18 1 0 6.681936 -3.768437 5.412639 19 1 0 4.443594 -2.063918 5.141008 20 1 0 5.481669 -2.022889 3.733588 21 8 0 5.870349 0.629305 3.681199 22 1 0 6.647971 0.591955 4.257795 23 1 0 4.643955 0.442957 5.332247 24 1 0 2.268219 -0.339225 5.257349 25 8 0 -0.030589 -0.410990 4.086043 26 1 0 -0.730113 -0.369059 3.419145 27 1 0 -1.138917 0.088651 -0.222243 28 1 0 0.310212 1.125052 -0.220775 29 1 0 0.466633 -0.634408 -0.490545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421232 0.000000 3 C 2.397735 1.373922 0.000000 4 C 3.644120 2.332025 1.403809 0.000000 5 C 4.805910 3.614910 2.412029 1.383196 0.000000 6 C 5.067492 4.165924 2.797089 2.417477 1.397757 7 C 4.260320 3.710005 2.410916 2.780614 2.402149 8 C 2.865426 2.461233 1.386349 2.412132 2.778543 9 H 2.581604 2.752271 2.148302 3.398212 3.860046 10 H 4.921873 4.602147 3.388618 3.861494 3.382387 11 C 6.560739 5.678253 4.310755 3.795402 2.515708 12 C 7.266310 6.363249 5.049261 4.469190 3.239948 13 C 8.764480 7.864501 6.538680 5.903542 4.604178 14 O 9.321320 8.464671 7.102481 6.509851 5.164741 15 C 9.709268 8.774919 7.519668 6.817384 5.595725 16 H 10.704657 9.796200 8.516208 7.830428 6.570543 17 H 9.804827 8.756344 7.556759 6.687952 5.492221 18 H 9.480934 8.625565 7.425787 6.845081 5.747963 19 H 7.164818 6.130912 4.907303 4.122790 2.964048 20 H 7.019868 6.275402 5.002703 4.686048 3.656511 21 O 6.994836 6.343891 4.985344 4.790393 3.667439 22 H 7.955185 7.271569 5.905041 5.604487 4.386828 23 H 7.099442 6.094866 4.772701 4.013654 2.660482 24 H 5.738047 4.453221 3.383512 2.121400 1.084633 25 O 4.077337 2.657108 2.401798 1.364627 2.377099 26 H 3.471133 2.111204 2.386993 1.898451 3.163785 27 H 1.087839 2.014944 3.272994 4.345611 5.618503 28 H 1.093649 2.081752 2.712657 4.003854 5.028128 29 H 1.093717 2.081949 2.719872 4.022491 5.050547 6 7 8 9 10 6 C 0.000000 7 C 1.388675 0.000000 8 C 2.418824 1.396605 0.000000 9 H 3.392235 2.145633 1.081611 0.000000 10 H 2.139512 1.081002 2.150295 2.466389 0.000000 11 C 1.514155 2.532361 3.816105 4.676609 2.734201 12 C 2.518022 3.435749 4.625127 5.455018 3.584942 13 C 3.892005 4.794217 6.065722 6.852289 4.753476 14 O 4.326650 5.169515 6.525602 7.267992 4.982719 15 C 5.083475 5.986072 7.155123 7.940296 5.997250 16 H 5.983488 6.851013 8.081121 8.832000 6.754117 17 H 5.251633 6.312210 7.390708 8.262997 6.497462 18 H 5.212009 5.949601 7.028600 7.739996 5.937185 19 H 2.729044 3.801233 4.773219 5.691252 4.206848 20 H 2.771682 3.275012 4.405579 5.088708 3.257096 21 O 2.395352 2.760633 4.144262 4.763056 2.411329 22 H 3.217861 3.712877 5.102493 5.720003 3.329375 23 H 2.131216 3.334817 4.499246 5.427704 3.650410 24 H 2.168126 3.395154 3.862683 4.944184 4.292591 25 O 3.660034 4.145197 3.660549 4.545216 5.226030 26 H 4.315534 4.539574 3.765380 4.479321 5.602877 27 H 6.035555 5.315090 3.927249 3.663079 6.006115 28 H 5.116557 4.185713 2.851024 2.380507 4.716587 29 H 5.132497 4.193703 2.853246 2.373860 4.727517 11 12 13 14 15 11 C 0.000000 12 C 1.539056 0.000000 13 C 2.566864 1.518315 0.000000 14 O 2.832612 2.395252 1.216144 0.000000 15 C 3.933695 2.580821 1.510822 2.380336 0.000000 16 H 4.709685 3.494358 2.145257 2.524549 1.088369 17 H 4.218157 2.921991 2.137617 3.017522 1.094583 18 H 4.268993 2.767598 2.157425 3.160767 1.092900 19 H 2.181850 1.094646 2.142016 3.175925 2.708701 20 H 2.162856 1.097333 2.123987 2.998984 2.914333 21 O 1.420651 2.434456 2.996890 2.808438 4.471542 22 H 1.925495 2.549131 2.571707 2.052138 4.048285 23 H 1.098539 2.149059 2.785607 2.851630 4.117841 24 H 2.733079 3.268050 4.431009 5.000290 5.304742 25 O 4.891699 5.439975 6.801325 7.457822 7.568696 26 H 5.659941 6.230480 7.641303 8.305015 8.410290 27 H 7.543570 8.219833 9.728304 10.318229 10.624009 28 H 6.560893 7.448136 8.900040 9.324518 9.971498 29 H 6.567500 7.106086 8.597203 9.212294 9.465904 16 17 18 19 20 16 H 0.000000 17 H 1.779664 0.000000 18 H 1.790384 1.757451 0.000000 19 H 3.754980 2.654674 2.826542 0.000000 20 H 3.797585 3.457105 2.703107 1.749318 0.000000 21 O 5.027754 5.020496 4.795486 3.379367 2.681035 22 H 4.429068 4.672807 4.510857 3.562724 2.910750 23 H 4.819960 4.207215 4.679280 2.522130 3.055794 24 H 6.260214 5.016267 5.591467 2.778554 3.934824 25 O 8.598787 7.259736 7.621699 4.885022 5.753906 26 H 9.453369 8.134745 8.394537 5.710045 6.435858 27 H 11.641343 10.657126 10.382425 8.035076 7.996210 28 H 10.919071 10.134372 9.812260 7.483522 7.231217 29 H 10.453116 9.633452 9.126867 7.040889 6.702371 21 22 23 24 25 21 O 0.000000 22 H 0.968790 0.000000 23 H 2.065122 2.278756 0.000000 24 H 4.049399 4.587857 2.502307 0.000000 25 O 6.005596 6.755632 4.912597 2.581013 0.000000 26 H 6.680681 7.487523 5.761939 3.517084 0.967390 27 H 8.041081 8.997760 8.026176 6.466651 4.476534 28 H 6.810748 7.778751 7.076909 5.998978 4.585221 29 H 6.942663 7.890478 7.246768 6.030848 4.608937 26 27 28 29 26 H 0.000000 27 H 3.692740 0.000000 28 H 4.069848 1.781602 0.000000 29 H 4.097351 1.781177 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 -4.817097 -0.814512 0.777866 2 8 0 -3.993941 0.239472 0.296792 3 6 0 -2.659124 -0.019414 0.099553 4 6 0 -1.930841 1.069107 -0.405822 5 6 0 -0.577020 0.935546 -0.655947 6 6 0 0.080851 -0.271522 -0.403126 7 6 0 -0.645797 -1.345685 0.093437 8 6 0 -2.014378 -1.222330 0.342988 9 1 0 -2.563966 -2.073451 0.721710 10 1 0 -0.149078 -2.289567 0.269286 11 6 0 1.572196 -0.371946 -0.644935 12 6 0 2.365512 0.253605 0.516111 13 6 0 3.870533 0.247381 0.315727 14 8 0 4.402323 -0.431103 -0.542099 15 6 0 4.685431 1.124848 1.236908 16 1 0 5.744259 0.894010 1.136182 17 1 0 4.518913 2.174569 0.975241 18 1 0 4.367031 1.001573 2.275106 19 1 0 2.034331 1.280007 0.703380 20 1 0 2.153013 -0.303445 1.437349 21 8 0 1.930641 -1.735679 -0.818135 22 1 0 2.884607 -1.738747 -0.986933 23 1 0 1.811232 0.188192 -1.559208 24 1 0 -0.047410 1.789084 -1.065109 25 8 0 -2.553478 2.256222 -0.661337 26 1 0 -3.490669 2.150510 -0.446061 27 1 0 -5.821171 -0.402633 0.852609 28 1 0 -4.819713 -1.659570 0.083649 29 1 0 -4.487335 -1.152295 1.764464 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4611385 0.2508783 0.2315047 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 976.5042958890 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-1704971/262018/Gau-993564.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000105 0.000005 -0.000016 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) = -728.716913143 A.U. after 9 cycles NFock= 9 Conv=0.36D-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 -0.000000721 0.000001314 -0.000000754 2 8 0.000000030 -0.000002465 0.000001112 3 6 -0.000000434 0.000002955 -0.000001382 4 6 0.000005397 -0.000001136 0.000001017 5 6 -0.000001463 -0.000002696 -0.000002219 6 6 0.000000141 -0.000007638 -0.000003565 7 6 0.000002036 0.000003535 0.000001786 8 6 -0.000000423 0.000000288 0.000001611 9 1 0.000001272 0.000000647 0.000001145 10 1 -0.000000172 -0.000000386 0.000001249 11 6 0.000016507 0.000000630 -0.000002311 12 6 -0.000003436 0.000006030 0.000010367 13 6 -0.000002700 -0.000000447 0.000003032 14 8 0.000002421 -0.000002707 -0.000003839 15 6 -0.000006718 0.000001058 0.000006046 16 1 0.000001097 0.000000209 -0.000000322 17 1 0.000000932 -0.000003327 -0.000002931 18 1 0.000004114 0.000000852 -0.000002674 19 1 0.000000328 0.000002985 -0.000003040 20 1 0.000000348 -0.000002410 -0.000001813 21 8 -0.000010219 0.000021305 0.000010747 22 1 0.000006553 -0.000020142 -0.000008131 23 1 -0.000009646 0.000000953 -0.000003806 24 1 -0.000001107 -0.000000815 0.000000265 25 8 -0.000002929 0.000000152 -0.000000947 26 1 -0.000002138 -0.000000661 0.000000145 27 1 0.000000411 0.000000720 -0.000000418 28 1 0.000000430 0.000000450 0.000000207 29 1 0.000000090 0.000000746 -0.000000578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021305 RMS 0.000004933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014856 RMS 0.000002679 Search for a local minimum. Step number 22 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 14 15 16 17 18 19 20 21 22 DE= -8.69D-08 DEPred=-7.47D-08 R= 1.16D+00 Trust test= 1.16D+00 RLast= 1.32D-02 DXMaxT set to 6.37D-01 ITU= 0 0 0 1 -1 1 1 1 0 1 1 1 1 1 -1 0 0 1 1 -1 ITU= 1 0 Eigenvalues --- 0.00086 0.00130 0.00200 0.00724 0.01414 Eigenvalues --- 0.01534 0.02037 0.02112 0.02137 0.02163 Eigenvalues --- 0.02169 0.02175 0.02183 0.02212 0.02225 Eigenvalues --- 0.02238 0.03042 0.03190 0.03964 0.05146 Eigenvalues --- 0.05824 0.05996 0.07016 0.07426 0.08745 Eigenvalues --- 0.09530 0.10108 0.10653 0.13279 0.15846 Eigenvalues --- 0.15991 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16007 0.16020 0.16231 0.16460 0.16794 Eigenvalues --- 0.19219 0.20773 0.22408 0.23378 0.23657 Eigenvalues --- 0.24610 0.24885 0.24994 0.25003 0.25072 Eigenvalues --- 0.25712 0.25976 0.29802 0.30117 0.31343 Eigenvalues --- 0.33645 0.33999 0.34293 0.34344 0.34374 Eigenvalues --- 0.34385 0.34431 0.35048 0.35066 0.35485 Eigenvalues --- 0.35748 0.35823 0.42107 0.42327 0.42589 Eigenvalues --- 0.43822 0.45659 0.46768 0.47315 0.47974 Eigenvalues --- 0.50271 0.52254 0.52368 0.53645 0.53933 Eigenvalues --- 0.97410 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-2.81978979D-08. 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. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.48640 -0.49301 -0.07297 0.02655 0.05303 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00053662 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68574 0.00000 0.00000 0.00000 0.00000 2.68574 R2 2.05572 -0.00000 -0.00000 -0.00000 -0.00000 2.05572 R3 2.06670 -0.00000 -0.00000 -0.00000 -0.00000 2.06670 R4 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 R5 2.59634 0.00000 -0.00000 0.00000 0.00000 2.59634 R6 2.65281 -0.00000 -0.00000 -0.00001 -0.00001 2.65281 R7 2.61982 0.00000 0.00000 0.00001 0.00001 2.61983 R8 2.61386 -0.00000 0.00000 -0.00000 0.00000 2.61386 R9 2.57877 0.00000 -0.00001 0.00001 0.00001 2.57878 R10 2.64138 0.00000 0.00000 -0.00000 -0.00000 2.64138 R11 2.04966 0.00000 -0.00000 0.00000 0.00000 2.04966 R12 2.62422 -0.00000 0.00001 -0.00001 0.00000 2.62422 R13 2.86134 0.00000 -0.00005 0.00003 -0.00002 2.86132 R14 2.63920 0.00000 -0.00001 0.00000 -0.00001 2.63920 R15 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R16 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R17 2.90839 -0.00000 0.00011 -0.00008 0.00003 2.90842 R18 2.68464 -0.00000 0.00003 -0.00003 -0.00000 2.68464 R19 2.07594 -0.00000 -0.00000 -0.00000 -0.00001 2.07593 R20 2.86920 0.00000 -0.00000 0.00001 0.00001 2.86921 R21 2.06858 -0.00000 -0.00001 -0.00000 -0.00002 2.06857 R22 2.07366 0.00000 -0.00002 0.00001 -0.00000 2.07366 R23 2.29818 -0.00000 0.00000 -0.00000 0.00000 2.29818 R24 2.85504 -0.00000 -0.00000 0.00000 0.00000 2.85504 R25 2.05672 0.00000 -0.00000 0.00000 -0.00000 2.05672 R26 2.06846 -0.00000 -0.00001 -0.00001 -0.00002 2.06845 R27 2.06528 0.00000 0.00002 0.00000 0.00002 2.06530 R28 1.83075 0.00000 0.00001 0.00000 0.00001 1.83076 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 1.93858 -0.00000 0.00000 -0.00000 -0.00000 1.93858 A3 1.93879 0.00000 -0.00000 0.00001 0.00000 1.93880 A4 1.91130 -0.00000 0.00000 -0.00000 -0.00000 1.91130 A5 1.91054 -0.00000 0.00000 -0.00000 -0.00000 1.91054 A6 1.91207 -0.00000 0.00000 0.00000 0.00000 1.91207 A7 2.06185 0.00000 -0.00001 0.00003 0.00002 2.06187 A8 1.99281 -0.00000 0.00001 -0.00002 -0.00001 1.99280 A9 2.20200 0.00000 -0.00001 0.00003 0.00002 2.20202 A10 2.08834 -0.00000 -0.00000 -0.00000 -0.00000 2.08834 A11 2.09209 -0.00000 0.00000 -0.00000 -0.00000 2.09209 A12 2.10046 -0.00000 0.00001 -0.00001 -0.00000 2.10045 A13 2.09061 0.00000 -0.00001 0.00001 0.00000 2.09061 A14 2.10755 0.00000 0.00000 0.00000 0.00001 2.10755 A15 2.06025 -0.00000 -0.00001 0.00000 -0.00001 2.06024 A16 2.11530 0.00000 0.00001 -0.00000 0.00000 2.11530 A17 2.07874 -0.00000 -0.00001 0.00001 -0.00001 2.07874 A18 2.08514 -0.00000 0.00002 -0.00001 0.00001 2.08515 A19 2.11904 0.00000 -0.00001 0.00000 -0.00000 2.11903 A20 2.10405 -0.00000 0.00001 -0.00001 -0.00000 2.10405 A21 2.08648 -0.00000 -0.00001 0.00000 -0.00001 2.08647 A22 2.09247 0.00000 0.00000 0.00001 0.00001 2.09248 A23 2.09555 0.00000 -0.00000 0.00001 0.00000 2.09555 A24 2.10361 0.00000 -0.00000 0.00000 0.00000 2.10361 A25 2.08402 -0.00000 0.00000 -0.00001 -0.00001 2.08401 A26 1.93934 -0.00001 -0.00000 -0.00004 -0.00004 1.93930 A27 1.90884 0.00000 0.00000 0.00003 0.00003 1.90887 A28 1.88958 -0.00000 0.00005 -0.00005 -0.00000 1.88958 A29 1.93059 0.00000 -0.00001 0.00001 0.00001 1.93060 A30 1.88435 -0.00000 -0.00002 -0.00002 -0.00003 1.88432 A31 1.91038 0.00000 -0.00003 0.00007 0.00004 1.91043 A32 1.99294 0.00000 -0.00002 0.00002 -0.00000 1.99293 A33 1.93288 -0.00000 -0.00003 -0.00004 -0.00007 1.93280 A34 1.90411 0.00000 -0.00004 0.00003 -0.00000 1.90411 A35 1.90320 0.00000 -0.00003 0.00005 0.00003 1.90323 A36 1.87619 -0.00000 0.00005 -0.00002 0.00003 1.87622 A37 1.84812 0.00000 0.00007 -0.00004 0.00003 1.84815 A38 2.12801 -0.00000 0.00000 -0.00001 -0.00001 2.12801 A39 2.03958 0.00000 -0.00002 0.00002 0.00000 2.03958 A40 2.11559 -0.00000 0.00002 -0.00002 0.00000 2.11559 A41 1.92317 -0.00000 0.00002 -0.00003 -0.00001 1.92316 A42 1.90622 0.00001 0.00011 0.00006 0.00017 1.90639 A43 1.93537 -0.00000 -0.00013 -0.00003 -0.00016 1.93522 A44 1.90634 0.00000 0.00008 0.00002 0.00010 1.90644 A45 1.92561 -0.00000 -0.00006 -0.00002 -0.00009 1.92553 A46 1.86601 0.00000 -0.00002 0.00000 -0.00001 1.86599 A47 1.84703 -0.00000 0.00001 -0.00001 -0.00000 1.84702 A48 1.88105 0.00000 -0.00001 0.00004 0.00003 1.88107 D1 -3.13321 0.00000 0.00004 0.00002 0.00006 -3.13315 D2 -1.05767 0.00000 0.00004 0.00002 0.00006 -1.05761 D3 1.07524 0.00000 0.00004 0.00002 0.00006 1.07530 D4 3.11695 -0.00000 -0.00005 -0.00002 -0.00007 3.11688 D5 -0.01637 -0.00000 -0.00004 -0.00004 -0.00009 -0.01646 D6 -3.13510 -0.00000 0.00000 -0.00001 -0.00001 -3.13510 D7 -0.00207 -0.00000 0.00001 -0.00004 -0.00003 -0.00210 D8 -0.00119 0.00000 -0.00000 0.00001 0.00001 -0.00118 D9 3.13184 -0.00000 0.00001 -0.00002 -0.00001 3.13183 D10 3.13952 0.00000 -0.00001 0.00003 0.00002 3.13954 D11 0.00345 0.00000 -0.00000 0.00002 0.00001 0.00346 D12 0.00661 -0.00000 -0.00000 0.00000 -0.00000 0.00661 D13 -3.12946 -0.00000 -0.00000 -0.00001 -0.00001 -3.12947 D14 -0.00727 -0.00000 -0.00000 -0.00001 -0.00001 -0.00728 D15 3.12030 -0.00000 0.00000 -0.00001 -0.00001 3.12029 D16 -3.14035 0.00000 -0.00001 0.00002 0.00001 -3.14033 D17 -0.01278 0.00000 -0.00001 0.00002 0.00001 -0.01277 D18 -0.01478 0.00000 -0.00001 0.00001 -0.00000 -0.01478 D19 3.11826 -0.00000 0.00000 -0.00003 -0.00002 3.11823 D20 0.01017 -0.00000 0.00001 -0.00001 -0.00001 0.01017 D21 -3.10697 -0.00000 -0.00001 0.00002 0.00002 -3.10695 D22 -3.11695 0.00000 0.00000 -0.00001 -0.00000 -3.11695 D23 0.04909 -0.00000 -0.00001 0.00003 0.00002 0.04911 D24 -0.00468 0.00000 -0.00001 0.00003 0.00002 -0.00467 D25 3.11625 0.00000 -0.00001 0.00001 0.00001 3.11626 D26 3.11197 0.00000 0.00000 -0.00001 -0.00000 3.11196 D27 -0.05028 0.00000 0.00001 -0.00003 -0.00001 -0.05030 D28 1.38607 -0.00000 0.00012 -0.00011 0.00001 1.38608 D29 -2.76083 -0.00000 0.00011 -0.00010 0.00001 -2.76082 D30 -0.68043 0.00000 0.00011 -0.00003 0.00008 -0.68035 D31 -1.73049 -0.00000 0.00011 -0.00007 0.00003 -1.73046 D32 0.40580 -0.00000 0.00009 -0.00006 0.00003 0.40583 D33 2.48620 0.00000 0.00010 0.00000 0.00010 2.48630 D34 -0.00366 -0.00000 0.00001 -0.00002 -0.00001 -0.00368 D35 3.13247 0.00000 0.00001 -0.00001 -0.00000 3.13246 D36 -3.12453 -0.00000 0.00000 -0.00001 -0.00000 -3.12453 D37 0.01160 -0.00000 0.00000 0.00001 0.00001 0.01161 D38 -3.09549 0.00000 -0.00014 0.00009 -0.00005 -3.09555 D39 -0.93915 0.00000 -0.00022 0.00014 -0.00008 -0.93923 D40 1.08831 0.00000 -0.00017 0.00009 -0.00009 1.08823 D41 1.06405 0.00000 -0.00014 0.00007 -0.00007 1.06398 D42 -3.06280 0.00000 -0.00021 0.00012 -0.00009 -3.06289 D43 -1.03533 -0.00000 -0.00017 0.00007 -0.00010 -1.03543 D44 -1.02585 -0.00000 -0.00009 -0.00001 -0.00010 -1.02595 D45 1.13049 -0.00000 -0.00017 0.00004 -0.00013 1.13036 D46 -3.12523 -0.00000 -0.00012 -0.00001 -0.00013 -3.12536 D47 3.12113 0.00001 0.00005 0.00031 0.00035 3.12148 D48 -1.02055 0.00001 0.00004 0.00028 0.00032 -1.02022 D49 1.05364 0.00001 -0.00000 0.00032 0.00031 1.05395 D50 -0.25003 -0.00000 0.00015 -0.00006 0.00009 -0.24994 D51 2.89379 0.00000 0.00020 0.00005 0.00025 2.89404 D52 -2.42229 -0.00000 0.00023 -0.00006 0.00017 -2.42212 D53 0.72153 0.00000 0.00028 0.00005 0.00033 0.72186 D54 1.86488 -0.00000 0.00013 -0.00003 0.00010 1.86498 D55 -1.27449 0.00000 0.00018 0.00008 0.00026 -1.27422 D56 2.94696 -0.00000 0.00165 -0.00006 0.00159 2.94855 D57 -1.24215 0.00000 0.00184 -0.00002 0.00182 -1.24033 D58 0.80983 0.00000 0.00181 0.00001 0.00181 0.81165 D59 -0.19243 0.00000 0.00170 0.00005 0.00175 -0.19067 D60 1.90165 0.00000 0.00189 0.00009 0.00198 1.90364 D61 -2.32955 0.00000 0.00186 0.00012 0.00198 -2.32758 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.003474 0.001800 NO RMS Displacement 0.000537 0.001200 YES Predicted change in Energy=-1.113526D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.086203 0.141392 0.046717 2 8 0 -0.027508 -0.068476 1.451144 3 6 0 1.204144 -0.041303 2.059386 4 6 0 1.162750 -0.226730 3.450275 5 6 0 2.336302 -0.212893 4.182273 6 6 0 3.569610 -0.024519 3.552044 7 6 0 3.603639 0.161874 2.176354 8 6 0 2.423391 0.155981 1.429709 9 1 0 2.470695 0.311441 0.360376 10 1 0 4.551269 0.331718 1.684708 11 6 0 4.839898 -0.059568 4.375314 12 6 0 5.264640 -1.507581 4.677951 13 6 0 6.498496 -1.623513 5.555134 14 8 0 7.231520 -0.675531 5.762528 15 6 0 6.780230 -2.978430 6.161277 16 1 0 7.775898 -2.993719 6.600546 17 1 0 6.039449 -3.186107 6.939869 18 1 0 6.683774 -3.768081 5.411880 19 1 0 4.443446 -2.063680 5.141228 20 1 0 5.481450 -2.022922 3.733730 21 8 0 5.870402 0.629286 3.681203 22 1 0 6.648102 0.591657 4.257681 23 1 0 4.643957 0.443065 5.332262 24 1 0 2.268200 -0.338934 5.257403 25 8 0 -0.030604 -0.410724 4.086095 26 1 0 -0.730142 -0.368823 3.419208 27 1 0 -1.138964 0.088602 -0.222175 28 1 0 0.310217 1.124931 -0.220804 29 1 0 0.466538 -0.634548 -0.490507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421233 0.000000 3 C 2.397751 1.373923 0.000000 4 C 3.644119 2.332013 1.403804 0.000000 5 C 4.805920 3.614902 2.412026 1.383197 0.000000 6 C 5.067526 4.165931 2.797095 2.417482 1.397756 7 C 4.260365 3.710017 2.410921 2.780616 2.402146 8 C 2.865474 2.461249 1.386354 2.412129 2.778535 9 H 2.581672 2.752296 2.148306 3.398209 3.860037 10 H 4.921929 4.602164 3.388624 3.861496 3.382383 11 C 6.560763 5.678248 4.310750 3.795400 2.515705 12 C 7.266289 6.363187 5.049206 4.469146 3.239920 13 C 8.764463 7.864452 6.538639 5.903526 4.604178 14 O 9.321315 8.464634 7.102447 6.509831 5.164726 15 C 9.709224 8.774878 7.519638 6.817438 5.595815 16 H 10.704869 9.796252 8.516269 7.830336 6.570407 17 H 9.803642 8.755210 7.555731 6.687105 5.491597 18 H 9.481642 8.626461 7.426603 6.846223 5.749071 19 H 7.164782 6.130823 4.907222 4.122702 2.963961 20 H 7.019764 6.275244 5.002558 4.685917 3.656413 21 O 6.994903 6.343924 4.985372 4.790414 3.667451 22 H 7.955239 7.271603 5.905067 5.604529 4.386868 23 H 7.099465 6.094862 4.772697 4.013639 2.660456 24 H 5.738046 4.453205 3.383505 2.121396 1.084633 25 O 4.077314 2.657087 2.401795 1.364630 2.377106 26 H 3.471119 2.111203 2.387016 1.898472 3.163805 27 H 1.087839 2.014945 3.273004 4.345597 5.618499 28 H 1.093648 2.081752 2.712652 4.003826 5.028109 29 H 1.093716 2.081953 2.719919 4.022535 5.050612 6 7 8 9 10 6 C 0.000000 7 C 1.388677 0.000000 8 C 2.418823 1.396602 0.000000 9 H 3.392231 2.145625 1.081610 0.000000 10 H 2.139510 1.081002 2.150296 2.466385 0.000000 11 C 1.514145 2.532351 3.816092 4.676591 2.734186 12 C 2.517988 3.435694 4.625063 5.454945 3.584888 13 C 3.891982 4.794159 6.065658 6.852207 4.753401 14 O 4.326619 5.169469 6.525552 7.267930 4.982661 15 C 5.083479 5.985971 7.155020 7.940138 5.997084 16 H 5.983508 6.851204 8.081305 8.832269 6.754423 17 H 5.251009 6.311357 7.389674 8.261875 6.496652 18 H 5.212606 5.949824 7.028998 7.740169 5.936981 19 H 2.728969 3.801164 4.773143 5.691177 4.206791 20 H 2.771598 3.274894 4.405435 5.088557 3.257001 21 O 2.395367 2.760662 4.144288 4.763079 2.411358 22 H 3.217873 3.712869 5.102492 5.719986 3.329335 23 H 2.131204 3.334829 4.499250 5.427711 3.650431 24 H 2.168127 3.395154 3.862676 4.944175 4.292590 25 O 3.660042 4.145203 3.660551 4.545218 5.226035 26 H 4.315560 4.539602 3.765408 4.479350 5.602906 27 H 6.035578 5.315129 3.927293 3.663149 6.006168 28 H 5.116568 4.185747 2.851064 2.380589 4.716639 29 H 5.132584 4.193786 2.853321 2.373930 4.727606 11 12 13 14 15 11 C 0.000000 12 C 1.539070 0.000000 13 C 2.566875 1.518318 0.000000 14 O 2.832600 2.395251 1.216144 0.000000 15 C 3.933739 2.580826 1.510822 2.380338 0.000000 16 H 4.709670 3.494481 2.145252 2.524405 1.088369 17 H 4.217951 2.921310 2.137736 3.018304 1.094574 18 H 4.269358 2.768114 2.157319 3.160197 1.092908 19 H 2.181804 1.094638 2.142031 3.175898 2.708842 20 H 2.162864 1.097332 2.124011 2.999038 2.914242 21 O 1.420650 2.434472 2.996869 2.808399 4.471484 22 H 1.925495 2.548998 2.571525 2.052000 4.048043 23 H 1.098536 2.149044 2.785630 2.851643 4.117955 24 H 2.733086 3.268051 4.431049 5.000299 5.304936 25 O 4.891703 5.439945 6.801330 7.457814 7.568815 26 H 5.659958 6.230459 7.641311 8.305015 8.410391 27 H 7.543584 8.219804 9.728280 10.318215 10.623972 28 H 6.560896 7.448103 8.900012 9.324503 9.971439 29 H 6.567580 7.106119 8.597229 9.212334 9.465871 16 17 18 19 20 16 H 0.000000 17 H 1.779722 0.000000 18 H 1.790335 1.757441 0.000000 19 H 3.754973 2.653710 2.827951 0.000000 20 H 3.798101 3.455964 2.703211 1.749333 0.000000 21 O 5.027887 5.020429 4.795170 3.379341 2.681091 22 H 4.428979 4.672910 4.510073 3.562581 2.910606 23 H 4.819656 4.207456 4.679845 2.521997 3.055780 24 H 6.259925 5.015915 5.592871 2.778478 3.934765 25 O 8.598593 7.258948 7.623151 4.884946 5.753789 26 H 9.453238 8.133849 8.395943 5.709983 6.435748 27 H 11.641520 10.655900 10.383247 8.035030 7.996099 28 H 10.919272 10.133331 9.812794 7.483463 7.231111 29 H 10.453491 9.632148 9.127498 7.040927 6.702321 21 22 23 24 25 21 O 0.000000 22 H 0.968794 0.000000 23 H 2.065150 2.278904 0.000000 24 H 4.049409 4.587917 2.502268 0.000000 25 O 6.005617 6.755689 4.912576 2.581011 0.000000 26 H 6.680722 7.487593 5.761933 3.517088 0.967392 27 H 8.041138 8.997809 8.026181 6.466632 4.476492 28 H 6.810798 7.778818 7.076920 5.998946 4.585169 29 H 6.942779 7.890539 7.246842 6.030907 4.608962 26 27 28 29 26 H 0.000000 27 H 3.692701 0.000000 28 H 4.069808 1.781601 0.000000 29 H 4.097380 1.781175 1.786881 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 -4.817088 -0.814557 0.777900 2 8 0 -3.993917 0.239438 0.296873 3 6 0 -2.659106 -0.019443 0.099581 4 6 0 -1.930864 1.069089 -0.405820 5 6 0 -0.577049 0.935552 -0.655996 6 6 0 0.080863 -0.271495 -0.403191 7 6 0 -0.645744 -1.345668 0.093417 8 6 0 -2.014318 -1.222344 0.343005 9 1 0 -2.563867 -2.073474 0.721757 10 1 0 -0.148993 -2.289535 0.269259 11 6 0 1.572194 -0.371890 -0.645034 12 6 0 2.365478 0.253684 0.516040 13 6 0 3.870508 0.247446 0.315704 14 8 0 4.402308 -0.430991 -0.542153 15 6 0 4.685415 1.124668 1.237112 16 1 0 5.744364 0.894919 1.135186 17 1 0 4.517625 2.174570 0.977028 18 1 0 4.368087 0.999684 2.275443 19 1 0 2.034262 1.280085 0.703201 20 1 0 2.152915 -0.303332 1.437283 21 8 0 1.930698 -1.735604 -0.818259 22 1 0 2.884722 -1.738648 -0.986754 23 1 0 1.811207 0.188318 -1.559267 24 1 0 -0.047480 1.789103 -1.065186 25 8 0 -2.553544 2.256185 -0.661336 26 1 0 -3.490732 2.150473 -0.446047 27 1 0 -5.821162 -0.402678 0.852629 28 1 0 -4.819690 -1.659595 0.083659 29 1 0 -4.487354 -1.152369 1.764497 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4611333 0.2508774 0.2315072 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 976.5050115170 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-1704971/262018/Gau-993564.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000029 -0.000001 -0.000005 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) = -728.716913177 A.U. after 7 cycles NFock= 7 Conv=0.41D-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 0.000001242 0.000001483 0.000000323 2 8 0.000000633 -0.000001125 -0.000000384 3 6 0.000000719 0.000001076 -0.000004468 4 6 0.000002307 0.000000891 0.000002857 5 6 -0.000003121 -0.000002765 0.000000381 6 6 -0.000002803 -0.000004856 -0.000010442 7 6 0.000001920 0.000004974 0.000004508 8 6 -0.000005050 -0.000000621 0.000000379 9 1 0.000000271 0.000000865 -0.000000616 10 1 -0.000000246 -0.000000316 0.000000751 11 6 0.000022706 -0.000010924 0.000000787 12 6 -0.000004814 0.000015798 0.000008276 13 6 0.000001519 -0.000007439 0.000001571 14 8 0.000001180 -0.000000474 -0.000002696 15 6 -0.000005207 0.000002318 0.000007303 16 1 0.000000701 0.000000897 -0.000001476 17 1 0.000000918 -0.000002580 -0.000003138 18 1 0.000000832 -0.000000903 -0.000002303 19 1 0.000000742 -0.000003244 -0.000002258 20 1 0.000000190 -0.000003522 -0.000000573 21 8 -0.000012072 0.000017812 0.000011291 22 1 0.000001871 -0.000014074 -0.000006627 23 1 -0.000006821 0.000006526 -0.000003483 24 1 -0.000000506 -0.000000504 0.000000423 25 8 -0.000000654 -0.000000796 0.000001126 26 1 0.000001888 -0.000000413 -0.000000874 27 1 0.000000371 0.000000620 -0.000000339 28 1 0.000000702 0.000000665 0.000000019 29 1 0.000000581 0.000000633 -0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022706 RMS 0.000005265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012262 RMS 0.000002447 Search for a local minimum. Step number 23 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 14 15 16 17 18 19 20 21 22 23 DE= -3.37D-08 DEPred=-1.11D-08 R= 3.02D+00 Trust test= 3.02D+00 RLast= 4.57D-03 DXMaxT set to 6.37D-01 ITU= 0 0 0 0 1 -1 1 1 1 0 1 1 1 1 1 -1 0 0 1 1 ITU= -1 1 0 Eigenvalues --- 0.00079 0.00139 0.00188 0.00523 0.01400 Eigenvalues --- 0.01536 0.01707 0.02069 0.02113 0.02140 Eigenvalues --- 0.02167 0.02172 0.02175 0.02187 0.02212 Eigenvalues --- 0.02226 0.02239 0.03068 0.03959 0.05213 Eigenvalues --- 0.05615 0.05878 0.06888 0.07412 0.09020 Eigenvalues --- 0.09656 0.10110 0.10654 0.13269 0.15868 Eigenvalues --- 0.15987 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16100 0.16177 0.16451 0.16908 Eigenvalues --- 0.19315 0.20701 0.22407 0.23540 0.23663 Eigenvalues --- 0.24598 0.24875 0.24992 0.25003 0.25537 Eigenvalues --- 0.25734 0.25883 0.29855 0.30551 0.31335 Eigenvalues --- 0.33653 0.34069 0.34288 0.34337 0.34374 Eigenvalues --- 0.34386 0.34421 0.35047 0.35066 0.35482 Eigenvalues --- 0.35748 0.35835 0.42089 0.42329 0.42588 Eigenvalues --- 0.43717 0.45721 0.46719 0.47381 0.48025 Eigenvalues --- 0.50287 0.52214 0.52724 0.53668 0.53950 Eigenvalues --- 0.97409 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-4.22807362D-08. 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. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.80593 -0.38147 0.18739 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00074088 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000036 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 0.00000 -0.00000 -0.00000 2.68574 R2 2.05572 0.00000 -0.00000 0.00000 -0.00000 2.05572 R3 2.06670 0.00000 -0.00000 0.00000 -0.00000 2.06670 R4 2.06682 0.00000 -0.00000 0.00000 0.00000 2.06682 R5 2.59634 -0.00000 0.00000 -0.00001 -0.00001 2.59633 R6 2.65281 0.00000 -0.00001 0.00002 0.00001 2.65281 R7 2.61983 -0.00000 0.00001 -0.00002 -0.00001 2.61982 R8 2.61386 -0.00000 -0.00000 -0.00001 -0.00001 2.61385 R9 2.57878 -0.00000 0.00002 -0.00001 0.00000 2.57878 R10 2.64138 0.00000 0.00001 0.00000 0.00001 2.64138 R11 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R12 2.62422 -0.00000 -0.00000 -0.00000 -0.00000 2.62422 R13 2.86132 0.00001 -0.00002 0.00003 0.00001 2.86133 R14 2.63920 0.00000 -0.00000 0.00001 0.00000 2.63920 R15 2.04280 -0.00000 -0.00000 -0.00000 -0.00000 2.04279 R16 2.04395 0.00000 -0.00000 0.00001 0.00000 2.04395 R17 2.90842 -0.00000 0.00004 0.00003 0.00008 2.90850 R18 2.68464 -0.00001 -0.00003 -0.00001 -0.00004 2.68460 R19 2.07593 0.00000 -0.00000 0.00002 0.00002 2.07595 R20 2.86921 0.00000 0.00002 -0.00000 0.00001 2.86922 R21 2.06857 -0.00000 -0.00003 0.00001 -0.00002 2.06854 R22 2.07366 0.00000 0.00000 0.00001 0.00001 2.07366 R23 2.29818 0.00000 0.00000 0.00000 0.00000 2.29818 R24 2.85504 -0.00000 -0.00002 -0.00000 -0.00002 2.85502 R25 2.05672 0.00000 0.00000 -0.00000 -0.00000 2.05672 R26 2.06845 -0.00000 -0.00001 -0.00001 -0.00001 2.06843 R27 2.06530 0.00000 0.00001 0.00001 0.00002 2.06532 R28 1.83076 -0.00000 0.00002 -0.00000 0.00002 1.83077 R29 1.82811 -0.00000 0.00000 -0.00001 -0.00000 1.82810 A1 1.85153 0.00000 -0.00000 0.00000 0.00000 1.85153 A2 1.93858 -0.00000 -0.00000 0.00000 -0.00000 1.93858 A3 1.93880 -0.00000 0.00000 -0.00001 -0.00000 1.93879 A4 1.91130 0.00000 0.00000 0.00001 0.00001 1.91131 A5 1.91054 0.00000 -0.00000 0.00000 0.00000 1.91054 A6 1.91207 -0.00000 0.00000 -0.00000 -0.00000 1.91207 A7 2.06187 -0.00000 0.00003 -0.00005 -0.00003 2.06184 A8 1.99280 0.00000 -0.00002 0.00004 0.00002 1.99281 A9 2.20202 -0.00000 0.00003 -0.00005 -0.00001 2.20201 A10 2.08834 -0.00000 -0.00001 0.00001 -0.00001 2.08833 A11 2.09209 0.00000 0.00000 0.00000 0.00000 2.09209 A12 2.10045 0.00000 -0.00001 0.00001 0.00000 2.10046 A13 2.09061 -0.00000 0.00001 -0.00001 -0.00001 2.09061 A14 2.10755 -0.00000 0.00001 -0.00001 0.00000 2.10755 A15 2.06024 0.00000 -0.00002 0.00001 -0.00001 2.06023 A16 2.11530 0.00000 0.00001 0.00000 0.00001 2.11531 A17 2.07874 0.00000 -0.00001 0.00001 -0.00001 2.07873 A18 2.08515 -0.00000 0.00001 -0.00001 -0.00000 2.08514 A19 2.11903 0.00000 0.00000 0.00001 0.00001 2.11904 A20 2.10405 -0.00000 0.00000 0.00000 0.00000 2.10406 A21 2.08647 -0.00000 -0.00002 0.00000 -0.00001 2.08646 A22 2.09248 0.00000 0.00002 -0.00000 0.00001 2.09249 A23 2.09555 -0.00000 0.00001 -0.00001 0.00000 2.09555 A24 2.10361 -0.00000 0.00001 -0.00001 -0.00000 2.10361 A25 2.08401 0.00000 -0.00002 0.00001 -0.00000 2.08401 A26 1.93930 -0.00000 -0.00007 0.00001 -0.00007 1.93923 A27 1.90887 -0.00000 0.00005 -0.00006 -0.00000 1.90887 A28 1.88958 -0.00000 -0.00003 -0.00001 -0.00004 1.88954 A29 1.93060 0.00001 0.00003 0.00008 0.00011 1.93071 A30 1.88432 0.00000 -0.00007 0.00008 0.00001 1.88432 A31 1.91043 -0.00000 0.00008 -0.00010 -0.00001 1.91041 A32 1.99293 0.00001 0.00002 0.00008 0.00009 1.99303 A33 1.93280 -0.00000 -0.00009 0.00005 -0.00004 1.93276 A34 1.90411 0.00000 -0.00006 0.00001 -0.00005 1.90406 A35 1.90323 -0.00000 0.00010 -0.00005 0.00006 1.90329 A36 1.87622 -0.00000 -0.00001 -0.00006 -0.00007 1.87615 A37 1.84815 -0.00000 0.00005 -0.00004 0.00000 1.84815 A38 2.12801 -0.00000 0.00001 -0.00002 -0.00001 2.12800 A39 2.03958 0.00000 -0.00002 0.00002 0.00000 2.03959 A40 2.11559 0.00000 0.00001 -0.00001 0.00001 2.11560 A41 1.92316 -0.00000 -0.00001 0.00001 -0.00000 1.92316 A42 1.90639 0.00000 0.00010 0.00001 0.00011 1.90650 A43 1.93522 -0.00000 -0.00010 -0.00002 -0.00012 1.93510 A44 1.90644 0.00000 0.00008 0.00001 0.00009 1.90653 A45 1.92553 0.00000 -0.00002 -0.00002 -0.00004 1.92549 A46 1.86599 -0.00000 -0.00005 0.00001 -0.00004 1.86596 A47 1.84702 -0.00000 -0.00004 0.00003 -0.00000 1.84702 A48 1.88107 -0.00000 0.00004 -0.00007 -0.00003 1.88105 D1 -3.13315 0.00000 0.00012 0.00001 0.00013 -3.13302 D2 -1.05761 0.00000 0.00011 0.00002 0.00014 -1.05747 D3 1.07530 0.00000 0.00012 0.00001 0.00013 1.07543 D4 3.11688 -0.00000 -0.00012 -0.00006 -0.00018 3.11670 D5 -0.01646 -0.00000 -0.00017 -0.00002 -0.00019 -0.01664 D6 -3.13510 -0.00000 -0.00002 0.00001 -0.00001 -3.13512 D7 -0.00210 0.00000 -0.00006 0.00006 0.00001 -0.00209 D8 -0.00118 -0.00000 0.00002 -0.00003 -0.00001 -0.00119 D9 3.13183 0.00000 -0.00001 0.00002 0.00001 3.13184 D10 3.13954 -0.00000 0.00004 -0.00004 0.00000 3.13954 D11 0.00346 -0.00000 0.00002 -0.00002 0.00000 0.00347 D12 0.00661 0.00000 -0.00000 0.00000 0.00000 0.00661 D13 -3.12947 0.00000 -0.00003 0.00003 0.00000 -3.12947 D14 -0.00728 0.00000 -0.00001 0.00001 -0.00000 -0.00728 D15 3.12029 -0.00000 -0.00002 0.00001 -0.00001 3.12028 D16 -3.14033 -0.00000 0.00002 -0.00004 -0.00002 -3.14036 D17 -0.01277 -0.00000 0.00001 -0.00004 -0.00003 -0.01280 D18 -0.01478 0.00000 0.00002 -0.00001 0.00000 -0.01478 D19 3.11823 0.00000 -0.00002 0.00004 0.00002 3.11826 D20 0.01017 0.00000 -0.00000 0.00003 0.00003 0.01020 D21 -3.10695 -0.00000 -0.00003 -0.00002 -0.00005 -3.10700 D22 -3.11695 0.00000 0.00000 0.00003 0.00004 -3.11692 D23 0.04911 -0.00000 -0.00002 -0.00002 -0.00004 0.04907 D24 -0.00467 -0.00000 0.00002 -0.00006 -0.00004 -0.00471 D25 3.11626 0.00000 0.00003 -0.00002 0.00001 3.11627 D26 3.11196 0.00000 0.00004 -0.00001 0.00004 3.11200 D27 -0.05030 0.00000 0.00006 0.00003 0.00009 -0.05021 D28 1.38608 -0.00000 -0.00056 -0.00009 -0.00065 1.38543 D29 -2.76082 0.00000 -0.00053 -0.00002 -0.00055 -2.76137 D30 -0.68035 -0.00000 -0.00041 -0.00018 -0.00060 -0.68094 D31 -1.73046 -0.00000 -0.00058 -0.00015 -0.00073 -1.73119 D32 0.40583 0.00000 -0.00055 -0.00008 -0.00063 0.40520 D33 2.48630 -0.00000 -0.00044 -0.00024 -0.00067 2.48563 D34 -0.00368 0.00000 -0.00001 0.00004 0.00003 -0.00365 D35 3.13246 0.00000 0.00001 0.00002 0.00002 3.13249 D36 -3.12453 -0.00000 -0.00003 0.00000 -0.00003 -3.12456 D37 0.01161 -0.00000 -0.00001 -0.00002 -0.00003 0.01158 D38 -3.09555 0.00000 0.00007 -0.00034 -0.00027 -3.09581 D39 -0.93923 0.00000 0.00015 -0.00030 -0.00015 -0.93939 D40 1.08823 -0.00000 0.00012 -0.00032 -0.00020 1.08802 D41 1.06398 0.00000 0.00003 -0.00033 -0.00030 1.06369 D42 -3.06289 0.00000 0.00011 -0.00030 -0.00019 -3.06308 D43 -1.03543 0.00000 0.00008 -0.00031 -0.00023 -1.03566 D44 -1.02595 -0.00000 -0.00004 -0.00031 -0.00035 -1.02630 D45 1.13036 -0.00000 0.00003 -0.00027 -0.00024 1.13012 D46 -3.12536 -0.00000 -0.00000 -0.00029 -0.00029 -3.12565 D47 3.12148 0.00001 0.00094 0.00022 0.00116 3.12264 D48 -1.02022 0.00001 0.00090 0.00025 0.00115 -1.01907 D49 1.05395 0.00001 0.00089 0.00033 0.00122 1.05516 D50 -0.24994 -0.00000 -0.00085 -0.00009 -0.00094 -0.25088 D51 2.89404 -0.00000 -0.00064 -0.00012 -0.00076 2.89328 D52 -2.42212 -0.00000 -0.00082 -0.00018 -0.00100 -2.42312 D53 0.72186 -0.00000 -0.00061 -0.00021 -0.00082 0.72104 D54 1.86498 0.00000 -0.00092 -0.00007 -0.00099 1.86399 D55 -1.27422 0.00000 -0.00071 -0.00010 -0.00081 -1.27504 D56 2.94855 -0.00000 0.00086 0.00008 0.00094 2.94949 D57 -1.24033 0.00000 0.00101 0.00011 0.00112 -1.23920 D58 0.81165 0.00000 0.00096 0.00012 0.00107 0.81272 D59 -0.19067 -0.00000 0.00107 0.00005 0.00112 -0.18955 D60 1.90364 0.00000 0.00122 0.00008 0.00130 1.90494 D61 -2.32758 0.00000 0.00116 0.00009 0.00125 -2.32633 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.002914 0.001800 NO RMS Displacement 0.000741 0.001200 YES Predicted change in Energy=-1.711331D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.086314 0.141782 0.046844 2 8 0 -0.027511 -0.068769 1.451163 3 6 0 1.204159 -0.041463 2.059355 4 6 0 1.162906 -0.227364 3.450189 5 6 0 2.336494 -0.213463 4.182116 6 6 0 3.569719 -0.024558 3.551874 7 6 0 3.603604 0.162335 2.176249 8 6 0 2.423310 0.156366 1.429674 9 1 0 2.470508 0.312198 0.360388 10 1 0 4.551164 0.332577 1.684610 11 6 0 4.840065 -0.059488 4.375073 12 6 0 5.264652 -1.507526 4.678008 13 6 0 6.498761 -1.623564 5.554834 14 8 0 7.232615 -0.675951 5.760986 15 6 0 6.779782 -2.978145 6.162034 16 1 0 7.775239 -2.993443 6.601781 17 1 0 6.038517 -3.185242 6.940309 18 1 0 6.683530 -3.768184 5.413005 19 1 0 4.443450 -2.063331 5.141596 20 1 0 5.481123 -2.023121 3.733843 21 8 0 5.870520 0.629214 3.680787 22 1 0 6.648563 0.590744 4.256763 23 1 0 4.644161 0.443366 5.331926 24 1 0 2.268477 -0.339873 5.257210 25 8 0 -0.030353 -0.411909 4.086029 26 1 0 -0.729928 -0.369984 3.419185 27 1 0 -1.139074 0.088892 -0.222030 28 1 0 0.309880 1.125541 -0.220205 29 1 0 0.466577 -0.633769 -0.490788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421233 0.000000 3 C 2.397729 1.373919 0.000000 4 C 3.644116 2.332027 1.403809 0.000000 5 C 4.805900 3.614908 2.412028 1.383192 0.000000 6 C 5.067493 4.165934 2.797101 2.417482 1.397760 7 C 4.260316 3.710008 2.410920 2.780610 2.402143 8 C 2.865423 2.461234 1.386349 2.412125 2.778533 9 H 2.581606 2.752277 2.148303 3.398208 3.860037 10 H 4.921878 4.602156 3.388625 3.861488 3.382374 11 C 6.560739 5.678260 4.310764 3.795403 2.515712 12 C 7.266412 6.363140 5.049187 4.468856 3.239540 13 C 8.764566 7.864460 6.538671 5.903410 4.604042 14 O 9.321311 8.464791 7.102600 6.510175 5.165146 15 C 9.709417 8.774737 7.519551 6.816905 5.595208 16 H 10.705179 9.796197 8.516273 7.829857 6.569856 17 H 9.803189 8.754417 7.555003 6.685923 5.490362 18 H 9.482316 8.626699 7.426905 6.845973 5.748726 19 H 7.165039 6.130829 4.907256 4.122329 2.963423 20 H 7.019767 6.274964 5.002330 4.685318 3.655749 21 O 6.994784 6.343908 4.985356 4.790462 3.667529 22 H 7.955097 7.271610 5.905068 5.604667 4.387056 23 H 7.099327 6.094844 4.772671 4.013720 2.660604 24 H 5.738027 4.453207 3.383504 2.121384 1.084635 25 O 4.077343 2.657117 2.401803 1.364631 2.377094 26 H 3.471143 2.111215 2.386997 1.898453 3.163780 27 H 1.087839 2.014945 3.272988 4.345610 5.618496 28 H 1.093648 2.081750 2.712569 4.003723 5.027974 29 H 1.093717 2.081952 2.719942 4.022603 5.050671 6 7 8 9 10 6 C 0.000000 7 C 1.388676 0.000000 8 C 2.418826 1.396605 0.000000 9 H 3.392234 2.145628 1.081611 0.000000 10 H 2.139498 1.081000 2.150303 2.466396 0.000000 11 C 1.514152 2.532364 3.816107 4.676606 2.734185 12 C 2.517970 3.436032 4.625304 5.455317 3.585454 13 C 3.892037 4.794393 6.065838 6.852464 4.753762 14 O 4.326812 5.169408 6.525522 7.267776 4.982384 15 C 5.083416 5.986418 7.155364 7.940737 5.997912 16 H 5.983528 6.851773 8.081777 8.833030 6.755415 17 H 5.250370 6.311208 7.389396 8.261848 6.496895 18 H 5.212903 5.950757 7.029829 7.741318 5.938363 19 H 2.728959 3.801606 4.773508 5.691712 4.207461 20 H 2.771432 3.275271 4.405631 5.088980 3.257836 21 O 2.395354 2.760528 4.144195 4.762943 2.411103 22 H 3.217879 3.712660 5.102341 5.719744 3.328919 23 H 2.131188 3.334671 4.499124 5.427537 3.650182 24 H 2.168138 3.395158 3.862675 4.944176 4.292588 25 O 3.660038 4.145197 3.660549 4.545221 5.226028 26 H 4.315540 4.539576 3.765383 4.479330 5.602881 27 H 6.035558 5.315086 3.927246 3.663081 6.006119 28 H 5.116430 4.185615 2.850963 2.380531 4.716524 29 H 5.132616 4.193782 2.853295 2.373835 4.727582 11 12 13 14 15 11 C 0.000000 12 C 1.539110 0.000000 13 C 2.566991 1.518325 0.000000 14 O 2.832857 2.395253 1.216146 0.000000 15 C 3.933738 2.580828 1.510813 2.380335 0.000000 16 H 4.709731 3.494552 2.145241 2.524310 1.088368 17 H 4.217471 2.920891 2.137804 3.018810 1.094567 18 H 4.269671 2.768394 2.157231 3.159824 1.092918 19 H 2.181799 1.094626 2.142070 3.176147 2.708621 20 H 2.162866 1.097336 2.123968 2.998650 2.914566 21 O 1.420627 2.434581 2.996956 2.808200 4.471732 22 H 1.925478 2.548607 2.571107 2.051419 4.047746 23 H 1.098548 2.149093 2.785934 2.852553 4.117851 24 H 2.733101 3.267408 4.430772 5.000940 5.303872 25 O 4.891699 5.439476 6.801090 7.458278 7.567913 26 H 5.659942 6.230059 7.641099 8.305404 8.409606 27 H 7.543572 8.219893 9.728370 10.318268 10.624089 28 H 6.560751 7.448175 8.900050 9.324392 9.971602 29 H 6.567633 7.106436 8.597469 9.212260 9.466399 16 17 18 19 20 16 H 0.000000 17 H 1.779773 0.000000 18 H 1.790318 1.757419 0.000000 19 H 3.754739 2.652978 2.828099 0.000000 20 H 3.798625 3.455812 2.703814 1.749328 0.000000 21 O 5.028300 5.020237 4.795693 3.379392 2.681292 22 H 4.428871 4.672435 4.509808 3.562242 2.910095 23 H 4.819527 4.206890 4.680038 2.521913 3.055803 24 H 6.258892 5.014195 5.591983 2.777441 3.933836 25 O 8.597708 7.257374 7.622445 4.884294 5.752948 26 H 9.452477 8.132394 8.395382 5.709462 6.434985 27 H 11.641742 10.655368 10.383823 8.035242 7.996033 28 H 10.919574 10.132773 9.813512 7.483596 7.231205 29 H 10.454144 9.632120 9.128518 7.041513 6.702498 21 22 23 24 25 21 O 0.000000 22 H 0.968803 0.000000 23 H 2.065128 2.279325 0.000000 24 H 4.049561 4.588256 2.502583 0.000000 25 O 6.005702 6.755915 4.912722 2.580983 0.000000 26 H 6.680774 7.487768 5.762026 3.517055 0.967390 27 H 8.041041 8.997708 8.026076 6.466631 4.476543 28 H 6.810638 7.778699 7.076546 5.998801 4.585102 29 H 6.942605 7.890223 7.246822 6.030979 4.609058 26 27 28 29 26 H 0.000000 27 H 3.692752 0.000000 28 H 4.069762 1.781605 0.000000 29 H 4.097450 1.781175 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 -4.817197 -0.814310 0.777682 2 8 0 -3.993898 0.239670 0.296841 3 6 0 -2.659115 -0.019356 0.099573 4 6 0 -1.930733 1.069071 -0.405862 5 6 0 -0.576932 0.935373 -0.655997 6 6 0 0.080845 -0.271737 -0.403117 7 6 0 -0.645905 -1.345811 0.093492 8 6 0 -2.014471 -1.222316 0.343055 9 1 0 -2.564125 -2.073371 0.721830 10 1 0 -0.149252 -2.289713 0.269400 11 6 0 1.572166 -0.372319 -0.644979 12 6 0 2.365461 0.254112 0.515679 13 6 0 3.870535 0.247496 0.315631 14 8 0 4.402473 -0.432477 -0.540926 15 6 0 4.685305 1.126150 1.235779 16 1 0 5.744338 0.896851 1.133716 17 1 0 4.516795 2.175712 0.974822 18 1 0 4.368418 1.001942 2.274348 19 1 0 2.034305 1.280677 0.701972 20 1 0 2.152716 -0.302160 1.437334 21 8 0 1.930619 -1.736127 -0.817381 22 1 0 2.884830 -1.739381 -0.984868 23 1 0 1.811098 0.187299 -1.559608 24 1 0 -0.047271 1.788852 -1.065224 25 8 0 -2.553259 2.256237 -0.661431 26 1 0 -3.490456 2.150628 -0.446139 27 1 0 -5.821257 -0.402375 0.852307 28 1 0 -4.819752 -1.659299 0.083382 29 1 0 -4.487614 -1.152210 1.764300 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4611232 0.2508916 0.2314959 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 976.5059967356 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-1704971/262018/Gau-993564.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000203 0.000005 0.000009 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -728.716913201 A.U. after 8 cycles NFock= 8 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 -0.000001171 0.000000299 -0.000000567 2 8 -0.000000492 -0.000000190 0.000000206 3 6 0.000002735 0.000001501 -0.000001751 4 6 0.000003121 -0.000000998 0.000002560 5 6 -0.000001223 -0.000001941 0.000000925 6 6 -0.000006452 0.000001233 -0.000011365 7 6 0.000004443 0.000000590 0.000005823 8 6 -0.000003234 0.000000811 0.000000020 9 1 0.000000897 0.000000609 0.000001139 10 1 -0.000000139 -0.000000002 0.000000550 11 6 0.000019233 -0.000013681 0.000006754 12 6 -0.000002735 0.000022674 0.000000925 13 6 -0.000001634 -0.000005432 -0.000004165 14 8 0.000001407 0.000003084 0.000002279 15 6 -0.000003586 0.000000964 0.000004174 16 1 0.000000037 -0.000000160 -0.000001665 17 1 0.000000965 -0.000000666 -0.000001138 18 1 0.000000747 -0.000001263 -0.000001413 19 1 -0.000001024 -0.000002995 -0.000001876 20 1 0.000000984 -0.000004255 -0.000000803 21 8 -0.000006535 0.000001361 0.000006639 22 1 0.000001011 -0.000004980 -0.000002332 23 1 -0.000004094 0.000002639 -0.000001369 24 1 -0.000000036 -0.000000743 -0.000000449 25 8 -0.000001680 -0.000000013 -0.000002050 26 1 -0.000002368 -0.000000418 -0.000000085 27 1 0.000000422 0.000000483 -0.000000532 28 1 0.000000166 0.000000614 0.000000079 29 1 0.000000234 0.000000874 -0.000000513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022674 RMS 0.000004427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015474 RMS 0.000002153 Search for a local minimum. Step number 24 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 14 15 16 17 18 19 20 21 22 23 24 DE= -2.43D-08 DEPred=-1.71D-08 R= 1.42D+00 Trust test= 1.42D+00 RLast= 4.47D-03 DXMaxT set to 6.37D-01 ITU= 0 0 0 0 0 1 -1 1 1 1 0 1 1 1 1 1 -1 0 0 1 ITU= 1 -1 1 0 Eigenvalues --- 0.00083 0.00136 0.00165 0.00402 0.01379 Eigenvalues --- 0.01508 0.01542 0.02058 0.02113 0.02140 Eigenvalues --- 0.02166 0.02171 0.02175 0.02188 0.02212 Eigenvalues --- 0.02226 0.02239 0.03057 0.03947 0.05158 Eigenvalues --- 0.05537 0.05895 0.06864 0.07433 0.08903 Eigenvalues --- 0.09648 0.10109 0.10654 0.13257 0.15845 Eigenvalues --- 0.15981 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16108 0.16145 0.16349 0.16894 Eigenvalues --- 0.19275 0.20644 0.22411 0.23398 0.23576 Eigenvalues --- 0.24598 0.24883 0.24992 0.25007 0.25405 Eigenvalues --- 0.25906 0.26233 0.29861 0.30579 0.31339 Eigenvalues --- 0.33637 0.34079 0.34291 0.34339 0.34374 Eigenvalues --- 0.34386 0.34415 0.35048 0.35066 0.35479 Eigenvalues --- 0.35748 0.35834 0.42141 0.42329 0.42627 Eigenvalues --- 0.43810 0.45697 0.46768 0.47371 0.47943 Eigenvalues --- 0.50318 0.52243 0.52448 0.53637 0.53956 Eigenvalues --- 0.97432 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-2.61444021D-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. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.61272 -1.28837 0.59853 0.07711 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00057802 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000014 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 -0.00000 0.00000 0.00000 2.68574 R2 2.05572 0.00000 0.00000 0.00000 0.00000 2.05572 R3 2.06670 -0.00000 0.00000 -0.00000 -0.00000 2.06669 R4 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 R5 2.59633 0.00000 -0.00001 0.00001 0.00001 2.59634 R6 2.65281 0.00000 0.00001 -0.00001 0.00000 2.65282 R7 2.61982 -0.00000 -0.00001 0.00001 -0.00000 2.61982 R8 2.61385 -0.00000 -0.00001 0.00000 -0.00001 2.61385 R9 2.57878 0.00000 -0.00000 0.00001 0.00001 2.57879 R10 2.64138 0.00000 0.00001 0.00000 0.00001 2.64140 R11 2.04966 -0.00000 0.00000 -0.00000 -0.00000 2.04966 R12 2.62422 -0.00001 -0.00001 -0.00001 -0.00002 2.62420 R13 2.86133 0.00001 0.00003 0.00002 0.00004 2.86138 R14 2.63920 0.00000 0.00001 0.00001 0.00001 2.63921 R15 2.04279 -0.00000 -0.00000 -0.00000 -0.00000 2.04279 R16 2.04395 -0.00000 0.00000 -0.00001 -0.00000 2.04395 R17 2.90850 -0.00002 0.00001 -0.00007 -0.00006 2.90844 R18 2.68460 -0.00001 -0.00003 -0.00000 -0.00003 2.68456 R19 2.07595 0.00000 0.00002 -0.00001 0.00001 2.07596 R20 2.86922 -0.00000 0.00000 -0.00001 -0.00001 2.86921 R21 2.06854 0.00000 -0.00000 -0.00000 -0.00000 2.06854 R22 2.07366 0.00000 0.00001 0.00001 0.00002 2.07368 R23 2.29818 0.00000 0.00000 0.00001 0.00001 2.29819 R24 2.85502 -0.00000 -0.00001 -0.00000 -0.00001 2.85501 R25 2.05672 -0.00000 0.00000 -0.00000 -0.00000 2.05672 R26 2.06843 -0.00000 -0.00000 -0.00000 -0.00000 2.06843 R27 2.06532 0.00000 0.00000 0.00000 0.00000 2.06532 R28 1.83077 -0.00000 0.00000 0.00001 0.00001 1.83078 R29 1.82810 0.00000 -0.00000 0.00001 0.00000 1.82811 A1 1.85153 0.00000 0.00000 -0.00000 0.00000 1.85153 A2 1.93858 -0.00000 -0.00000 -0.00000 -0.00000 1.93858 A3 1.93879 0.00000 -0.00000 0.00001 0.00000 1.93880 A4 1.91131 -0.00000 0.00000 -0.00000 -0.00000 1.91131 A5 1.91054 -0.00000 0.00000 -0.00000 -0.00000 1.91053 A6 1.91207 -0.00000 -0.00000 0.00000 0.00000 1.91207 A7 2.06184 0.00001 -0.00003 0.00006 0.00003 2.06187 A8 1.99281 -0.00000 0.00002 -0.00004 -0.00002 1.99279 A9 2.20201 0.00000 -0.00002 0.00004 0.00003 2.20204 A10 2.08833 -0.00000 -0.00000 -0.00000 -0.00000 2.08833 A11 2.09209 -0.00000 0.00000 -0.00000 -0.00000 2.09209 A12 2.10046 -0.00000 0.00000 -0.00002 -0.00001 2.10044 A13 2.09061 0.00000 -0.00001 0.00002 0.00001 2.09062 A14 2.10755 0.00000 -0.00000 0.00001 0.00000 2.10756 A15 2.06023 0.00000 -0.00000 -0.00000 -0.00001 2.06022 A16 2.11531 -0.00000 0.00001 -0.00000 0.00001 2.11532 A17 2.07873 0.00000 0.00000 0.00000 0.00000 2.07874 A18 2.08514 -0.00000 -0.00001 -0.00001 -0.00002 2.08512 A19 2.11904 0.00000 0.00001 0.00000 0.00002 2.11906 A20 2.10406 -0.00000 0.00000 -0.00001 -0.00001 2.10405 A21 2.08646 0.00000 -0.00000 0.00000 -0.00000 2.08645 A22 2.09249 0.00000 0.00000 0.00001 0.00001 2.09250 A23 2.09555 0.00000 -0.00000 0.00001 0.00001 2.09556 A24 2.10361 0.00000 -0.00000 0.00001 0.00001 2.10361 A25 2.08401 -0.00000 0.00000 -0.00001 -0.00001 2.08400 A26 1.93923 0.00000 -0.00001 -0.00000 -0.00001 1.93922 A27 1.90887 0.00000 -0.00002 0.00003 0.00001 1.90889 A28 1.88954 -0.00000 -0.00003 -0.00002 -0.00005 1.88948 A29 1.93071 -0.00000 0.00007 -0.00005 0.00002 1.93073 A30 1.88432 0.00000 0.00003 -0.00001 0.00002 1.88434 A31 1.91041 0.00000 -0.00004 0.00006 0.00002 1.91043 A32 1.99303 -0.00000 0.00006 -0.00003 0.00003 1.99305 A33 1.93276 0.00000 0.00002 -0.00002 0.00000 1.93276 A34 1.90406 0.00000 -0.00001 0.00002 0.00001 1.90407 A35 1.90329 0.00000 0.00000 0.00002 0.00003 1.90332 A36 1.87615 -0.00000 -0.00005 0.00001 -0.00005 1.87611 A37 1.84815 -0.00000 -0.00003 0.00000 -0.00003 1.84812 A38 2.12800 -0.00000 -0.00001 0.00000 -0.00000 2.12800 A39 2.03959 0.00000 0.00001 -0.00000 0.00000 2.03959 A40 2.11560 -0.00000 -0.00000 -0.00000 -0.00000 2.11560 A41 1.92316 -0.00000 -0.00000 -0.00001 -0.00001 1.92315 A42 1.90650 0.00000 -0.00001 0.00000 -0.00001 1.90650 A43 1.93510 0.00000 0.00001 0.00000 0.00001 1.93511 A44 1.90653 0.00000 0.00000 0.00000 0.00000 1.90653 A45 1.92549 -0.00000 0.00001 -0.00001 0.00000 1.92549 A46 1.86596 0.00000 -0.00001 0.00001 0.00000 1.86596 A47 1.84702 0.00000 -0.00000 -0.00000 -0.00000 1.84702 A48 1.88105 0.00000 -0.00003 0.00006 0.00003 1.88108 D1 -3.13302 -0.00000 0.00003 -0.00000 0.00003 -3.13298 D2 -1.05747 -0.00000 0.00004 -0.00001 0.00003 -1.05744 D3 1.07543 0.00000 0.00003 0.00000 0.00004 1.07547 D4 3.11670 0.00000 -0.00006 0.00002 -0.00004 3.11666 D5 -0.01664 -0.00000 -0.00005 -0.00002 -0.00007 -0.01671 D6 -3.13512 -0.00000 -0.00000 -0.00002 -0.00002 -3.13514 D7 -0.00209 -0.00000 0.00002 -0.00006 -0.00003 -0.00213 D8 -0.00119 0.00000 -0.00002 0.00002 0.00001 -0.00118 D9 3.13184 -0.00000 0.00001 -0.00002 -0.00001 3.13183 D10 3.13954 0.00000 -0.00001 0.00004 0.00003 3.13957 D11 0.00347 0.00000 -0.00001 0.00002 0.00001 0.00348 D12 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00661 D13 -3.12947 -0.00000 0.00001 -0.00003 -0.00002 -3.12948 D14 -0.00728 0.00000 0.00001 -0.00001 0.00000 -0.00728 D15 3.12028 -0.00000 0.00000 -0.00001 -0.00001 3.12027 D16 -3.14036 0.00000 -0.00002 0.00004 0.00001 -3.14034 D17 -0.01280 0.00000 -0.00003 0.00003 0.00000 -0.01279 D18 -0.01478 0.00000 0.00001 0.00000 0.00001 -0.01477 D19 3.11826 -0.00000 0.00003 -0.00004 -0.00001 3.11825 D20 0.01020 -0.00000 0.00002 -0.00003 -0.00001 0.01018 D21 -3.10700 -0.00000 -0.00005 -0.00001 -0.00006 -3.10706 D22 -3.11692 -0.00000 0.00003 -0.00003 -0.00000 -3.11692 D23 0.04907 -0.00000 -0.00004 -0.00001 -0.00005 0.04902 D24 -0.00471 0.00000 -0.00004 0.00006 0.00002 -0.00469 D25 3.11627 0.00000 0.00001 0.00003 0.00004 3.11631 D26 3.11200 0.00000 0.00003 0.00004 0.00007 3.11207 D27 -0.05021 0.00000 0.00008 0.00001 0.00008 -0.05012 D28 1.38543 -0.00000 -0.00051 -0.00008 -0.00058 1.38485 D29 -2.76137 -0.00000 -0.00044 -0.00011 -0.00056 -2.76193 D30 -0.68094 -0.00000 -0.00052 -0.00004 -0.00056 -0.68150 D31 -1.73119 -0.00000 -0.00057 -0.00006 -0.00063 -1.73182 D32 0.40520 -0.00000 -0.00051 -0.00009 -0.00061 0.40459 D33 2.48563 -0.00000 -0.00059 -0.00002 -0.00061 2.48502 D34 -0.00365 -0.00000 0.00003 -0.00004 -0.00001 -0.00366 D35 3.13249 -0.00000 0.00002 -0.00001 0.00000 3.13249 D36 -3.12456 -0.00000 -0.00002 -0.00001 -0.00003 -3.12459 D37 0.01158 0.00000 -0.00003 0.00001 -0.00001 0.01157 D38 -3.09581 0.00000 -0.00014 0.00016 0.00002 -3.09579 D39 -0.93939 0.00000 -0.00008 0.00016 0.00008 -0.93931 D40 1.08802 0.00000 -0.00011 0.00016 0.00005 1.08807 D41 1.06369 0.00000 -0.00016 0.00015 -0.00000 1.06368 D42 -3.06308 0.00000 -0.00009 0.00015 0.00006 -3.06302 D43 -1.03566 0.00000 -0.00012 0.00015 0.00003 -1.03564 D44 -1.02630 -0.00000 -0.00017 0.00012 -0.00005 -1.02635 D45 1.13012 -0.00000 -0.00010 0.00012 0.00001 1.13014 D46 -3.12565 -0.00000 -0.00013 0.00012 -0.00001 -3.12566 D47 3.12264 0.00000 0.00036 0.00013 0.00049 3.12313 D48 -1.01907 0.00000 0.00038 0.00012 0.00049 -1.01858 D49 1.05516 0.00000 0.00043 0.00010 0.00054 1.05570 D50 -0.25088 -0.00000 -0.00041 0.00003 -0.00037 -0.25126 D51 2.89328 -0.00000 -0.00039 0.00003 -0.00036 2.89292 D52 -2.42312 -0.00000 -0.00048 0.00006 -0.00042 -2.42354 D53 0.72104 -0.00000 -0.00046 0.00006 -0.00040 0.72064 D54 1.86399 0.00000 -0.00042 0.00004 -0.00037 1.86362 D55 -1.27504 0.00000 -0.00040 0.00004 -0.00035 -1.27539 D56 2.94949 -0.00000 -0.00024 -0.00002 -0.00026 2.94924 D57 -1.23920 -0.00000 -0.00025 -0.00002 -0.00027 -1.23947 D58 0.81272 0.00000 -0.00026 -0.00000 -0.00026 0.81246 D59 -0.18955 -0.00000 -0.00022 -0.00002 -0.00024 -0.18979 D60 1.90494 -0.00000 -0.00023 -0.00002 -0.00025 1.90469 D61 -2.32633 0.00000 -0.00024 -0.00000 -0.00024 -2.32657 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001994 0.001800 NO RMS Displacement 0.000578 0.001200 YES Predicted change in Energy=-4.890510D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.086527 0.142127 0.046951 2 8 0 -0.027514 -0.068916 1.451189 3 6 0 1.204204 -0.041533 2.059288 4 6 0 1.163078 -0.227903 3.450064 5 6 0 2.336707 -0.214009 4.181917 6 6 0 3.569859 -0.024645 3.551656 7 6 0 3.603626 0.162694 2.176100 8 6 0 2.423276 0.156740 1.429599 9 1 0 2.470386 0.312920 0.360362 10 1 0 4.551125 0.333257 1.684460 11 6 0 4.840262 -0.059521 4.374813 12 6 0 5.264707 -1.507511 4.678013 13 6 0 6.498827 -1.623538 5.554817 14 8 0 7.233015 -0.676067 5.760463 15 6 0 6.779449 -2.977918 6.162640 16 1 0 7.775028 -2.993396 6.602101 17 1 0 6.038325 -3.184283 6.941243 18 1 0 6.682643 -3.768317 5.414060 19 1 0 4.443448 -2.063162 5.141680 20 1 0 5.481134 -2.023320 3.733945 21 8 0 5.870737 0.628958 3.680369 22 1 0 6.648927 0.590137 4.256129 23 1 0 4.644388 0.443546 5.331566 24 1 0 2.268778 -0.340778 5.256974 25 8 0 -0.030118 -0.412882 4.085910 26 1 0 -0.729757 -0.370877 3.419136 27 1 0 -1.139307 0.089110 -0.221819 28 1 0 0.309428 1.126065 -0.219790 29 1 0 0.466463 -0.633113 -0.491027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421235 0.000000 3 C 2.397753 1.373923 0.000000 4 C 3.644121 2.332014 1.403811 0.000000 5 C 4.805918 3.614895 2.412025 1.383187 0.000000 6 C 5.067537 4.165936 2.797101 2.417484 1.397766 7 C 4.260391 3.710030 2.410930 2.780616 2.402143 8 C 2.865492 2.461252 1.386347 2.412122 2.778526 9 H 2.581705 2.752310 2.148302 3.398206 3.860027 10 H 4.921970 4.602184 3.388635 3.861492 3.382371 11 C 6.560816 5.678284 4.310788 3.795417 2.515723 12 C 7.266619 6.363141 5.049208 4.468626 3.239204 13 C 8.764762 7.864461 6.538693 5.903220 4.603789 14 O 9.321446 8.464854 7.102668 6.510217 5.165185 15 C 9.709684 8.774668 7.519522 6.816470 5.594677 16 H 10.705398 9.796129 8.516242 7.829506 6.569446 17 H 9.803575 8.754462 7.555070 6.685547 5.489843 18 H 9.482568 8.626478 7.426756 6.845247 5.747907 19 H 7.165210 6.130762 4.907222 4.121961 2.962915 20 H 7.020110 6.275020 5.002408 4.685052 3.655366 21 O 6.994836 6.343945 4.985378 4.790543 3.667629 22 H 7.955139 7.271651 5.905093 5.604772 4.387185 23 H 7.099265 6.094802 4.772627 4.013778 2.660726 24 H 5.738032 4.453186 3.383499 2.121376 1.084635 25 O 4.077304 2.657079 2.401801 1.364636 2.377105 26 H 3.471102 2.111193 2.387019 1.898479 3.163803 27 H 1.087839 2.014947 3.273005 4.345596 5.618492 28 H 1.093648 2.081750 2.712583 4.003721 5.027991 29 H 1.093716 2.081955 2.719988 4.022645 5.050730 6 7 8 9 10 6 C 0.000000 7 C 1.388665 0.000000 8 C 2.418818 1.396612 0.000000 9 H 3.392220 2.145626 1.081609 0.000000 10 H 2.139485 1.080997 2.150314 2.466400 0.000000 11 C 1.514175 2.532387 3.816133 4.676627 2.734204 12 C 2.517951 3.436327 4.625544 5.455668 3.585943 13 C 3.892038 4.794637 6.066048 6.852779 4.754183 14 O 4.326879 5.169491 6.525606 7.267862 4.982476 15 C 5.083357 5.986801 7.155697 7.941289 5.998616 16 H 5.983489 6.852079 8.082041 8.833474 6.755987 17 H 5.250326 6.311624 7.389806 8.262482 6.497585 18 H 5.212777 5.951267 7.030236 7.742059 5.939376 19 H 2.728898 3.801894 4.773741 5.692078 4.207943 20 H 2.771444 3.275756 4.406038 5.089567 3.258644 21 O 2.395371 2.760438 4.144145 4.762848 2.410906 22 H 3.217902 3.712557 5.102277 5.719620 3.328699 23 H 2.131172 3.334520 4.498994 5.427359 3.649964 24 H 2.168147 3.395156 3.862667 4.944166 4.292585 25 O 3.660053 4.145209 3.660547 4.545219 5.226037 26 H 4.315569 4.539609 3.765403 4.479351 5.602912 27 H 6.035587 5.315153 3.927309 3.663183 6.006207 28 H 5.116479 4.185704 2.851040 2.380655 4.716642 29 H 5.132699 4.193885 2.853383 2.373931 4.727693 11 12 13 14 15 11 C 0.000000 12 C 1.539078 0.000000 13 C 2.566983 1.518321 0.000000 14 O 2.832918 2.395252 1.216150 0.000000 15 C 3.933677 2.580824 1.510808 2.380333 0.000000 16 H 4.709702 3.494521 2.145228 2.524311 1.088367 17 H 4.217352 2.921002 2.137794 3.018720 1.094565 18 H 4.269611 2.768312 2.157239 3.159891 1.092920 19 H 2.181771 1.094624 2.142087 3.176257 2.708512 20 H 2.162854 1.097344 2.123935 2.998491 2.914693 21 O 1.420610 2.434556 2.996964 2.808146 4.471798 22 H 1.925464 2.548368 2.570891 2.051208 4.047572 23 H 1.098553 2.149081 2.785969 2.852801 4.117716 24 H 2.733101 3.266811 4.430293 5.000956 5.302913 25 O 4.891720 5.439115 6.800772 7.458317 7.567193 26 H 5.659980 6.229792 7.640859 8.305461 8.409022 27 H 7.543631 8.220034 9.728504 10.318380 10.624249 28 H 6.560827 7.448423 8.900285 9.324546 9.971924 29 H 6.567764 7.106807 8.597825 9.212448 9.466953 16 17 18 19 20 16 H 0.000000 17 H 1.779773 0.000000 18 H 1.790321 1.757421 0.000000 19 H 3.754676 2.653106 2.827674 0.000000 20 H 3.798594 3.456161 2.703965 1.749313 0.000000 21 O 5.028349 5.020178 4.795926 3.379363 2.681276 22 H 4.428702 4.672143 4.509774 3.562069 2.909738 23 H 4.819516 4.206574 4.679859 2.521908 3.055808 24 H 6.258157 5.013159 5.590608 2.776524 3.933166 25 O 8.597126 7.256693 7.621292 4.883735 5.752502 26 H 9.451997 8.131877 8.394403 5.709031 6.434659 27 H 11.641869 10.655654 10.383920 8.035331 7.996291 28 H 10.919860 10.133102 9.813925 7.483760 7.231680 29 H 10.454594 9.632900 9.129100 7.041935 6.702984 21 22 23 24 25 21 O 0.000000 22 H 0.968807 0.000000 23 H 2.065129 2.279524 0.000000 24 H 4.049713 4.588463 2.502848 0.000000 25 O 6.005829 6.756083 4.912854 2.580991 0.000000 26 H 6.680900 7.487929 5.762127 3.517069 0.967392 27 H 8.041096 8.997757 8.026010 6.466608 4.476474 28 H 6.810765 7.778838 7.076388 5.998803 4.585052 29 H 6.942590 7.890165 7.246851 6.031030 4.609061 26 27 28 29 26 H 0.000000 27 H 3.692678 0.000000 28 H 4.069708 1.781604 0.000000 29 H 4.097448 1.781173 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 -4.817431 -0.813933 0.777393 2 8 0 -3.993894 0.239922 0.296680 3 6 0 -2.659132 -0.019302 0.099509 4 6 0 -1.930572 1.069045 -0.405849 5 6 0 -0.576771 0.935184 -0.655870 6 6 0 0.080840 -0.272016 -0.402950 7 6 0 -0.646069 -1.345999 0.093592 8 6 0 -2.014650 -1.222338 0.343034 9 1 0 -2.564427 -2.073330 0.721766 10 1 0 -0.149534 -2.289951 0.269556 11 6 0 1.572180 -0.372772 -0.644775 12 6 0 2.365467 0.254311 0.515493 13 6 0 3.870541 0.247596 0.315475 14 8 0 4.402531 -0.433158 -0.540436 15 6 0 4.685250 1.127143 1.234815 16 1 0 5.744272 0.897619 1.133157 17 1 0 4.516893 2.176441 0.972703 18 1 0 4.368192 1.004085 2.273470 19 1 0 2.034274 1.280962 0.701241 20 1 0 2.152762 -0.301446 1.437477 21 8 0 1.930611 -1.736664 -0.816417 22 1 0 2.884901 -1.740055 -0.983463 23 1 0 1.811058 0.186341 -1.559732 24 1 0 -0.046978 1.788603 -1.065049 25 8 0 -2.552952 2.256284 -0.661465 26 1 0 -3.490186 2.150800 -0.446260 27 1 0 -5.821429 -0.401830 0.851914 28 1 0 -4.820049 -1.658899 0.083064 29 1 0 -4.488025 -1.151923 1.764038 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4611675 0.2509015 0.2314856 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 976.5069439912 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-1704971/262018/Gau-993564.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000155 0.000006 0.000012 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -728.716913195 A.U. after 8 cycles NFock= 8 Conv=0.39D-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 0.000002151 0.000000574 0.000000717 2 8 0.000000280 0.000001287 -0.000001119 3 6 0.000001775 -0.000000841 -0.000002982 4 6 -0.000002537 0.000000704 0.000002015 5 6 -0.000001895 -0.000000326 0.000001527 6 6 -0.000001072 0.000000948 -0.000003802 7 6 0.000000305 0.000001390 0.000002305 8 6 -0.000003690 -0.000000368 -0.000000693 9 1 -0.000000333 0.000000824 -0.000001164 10 1 -0.000000053 0.000000475 0.000000079 11 6 0.000002547 -0.000004789 -0.000000138 12 6 -0.000000844 0.000004275 0.000000851 13 6 -0.000001067 -0.000003827 -0.000002316 14 8 -0.000000231 0.000000676 0.000000637 15 6 -0.000000877 -0.000000467 0.000000554 16 1 0.000000167 -0.000001068 0.000000208 17 1 0.000000169 -0.000000270 -0.000000060 18 1 0.000000630 0.000000116 -0.000000399 19 1 0.000000594 -0.000002166 0.000000291 20 1 0.000000254 -0.000000814 0.000000221 21 8 -0.000002610 -0.000000567 0.000003309 22 1 -0.000000325 0.000001378 0.000000513 23 1 0.000000397 0.000002469 0.000000082 24 1 0.000000036 -0.000000504 0.000000066 25 8 0.000001705 -0.000000984 0.000000947 26 1 0.000002747 -0.000000078 -0.000001174 27 1 0.000000378 0.000000473 -0.000000222 28 1 0.000000534 0.000000820 -0.000000021 29 1 0.000000865 0.000000659 -0.000000233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004789 RMS 0.000001524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006442 RMS 0.000001277 Search for a local minimum. Step number 25 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 14 15 16 17 18 19 20 21 22 23 24 25 DE= 6.43D-09 DEPred=-4.89D-09 R=-1.31D+00 Trust test=-1.31D+00 RLast= 2.05D-03 DXMaxT set to 3.19D-01 ITU= -1 0 0 0 0 0 1 -1 1 1 1 0 1 1 1 1 1 -1 0 0 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00082 0.00123 0.00165 0.00378 0.01399 Eigenvalues --- 0.01515 0.01574 0.02055 0.02115 0.02141 Eigenvalues --- 0.02166 0.02171 0.02175 0.02197 0.02212 Eigenvalues --- 0.02226 0.02239 0.03044 0.03981 0.05011 Eigenvalues --- 0.05543 0.05937 0.06840 0.07408 0.08644 Eigenvalues --- 0.09519 0.10110 0.10654 0.13251 0.15813 Eigenvalues --- 0.15981 0.15997 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16131 0.16227 0.16391 0.17090 Eigenvalues --- 0.19241 0.20659 0.22429 0.22850 0.23584 Eigenvalues --- 0.24605 0.24796 0.24992 0.25004 0.25483 Eigenvalues --- 0.26009 0.27295 0.29862 0.30070 0.31358 Eigenvalues --- 0.33633 0.34038 0.34293 0.34366 0.34376 Eigenvalues --- 0.34390 0.34416 0.35055 0.35066 0.35479 Eigenvalues --- 0.35748 0.35866 0.42071 0.42339 0.42636 Eigenvalues --- 0.43641 0.45569 0.46688 0.47411 0.47985 Eigenvalues --- 0.50399 0.52098 0.52589 0.53606 0.54009 Eigenvalues --- 0.97369 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-7.49012306D-10. 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. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.08513 -0.09946 0.01432 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006462 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 0.00000 -0.00000 -0.00000 2.68574 R2 2.05572 -0.00000 0.00000 -0.00000 -0.00000 2.05572 R3 2.06669 0.00000 -0.00000 0.00000 0.00000 2.06670 R4 2.06682 0.00000 -0.00000 0.00000 0.00000 2.06682 R5 2.59634 -0.00000 0.00000 -0.00000 -0.00000 2.59633 R6 2.65282 0.00000 0.00000 0.00001 0.00001 2.65282 R7 2.61982 -0.00000 -0.00000 -0.00001 -0.00001 2.61981 R8 2.61385 -0.00000 -0.00000 -0.00000 -0.00000 2.61384 R9 2.57879 -0.00000 0.00000 -0.00001 -0.00001 2.57878 R10 2.64140 0.00000 0.00000 0.00000 0.00000 2.64140 R11 2.04966 0.00000 -0.00000 0.00000 0.00000 2.04966 R12 2.62420 -0.00000 -0.00000 -0.00000 -0.00000 2.62419 R13 2.86138 0.00000 0.00000 0.00001 0.00001 2.86138 R14 2.63921 0.00000 0.00000 0.00000 0.00000 2.63922 R15 2.04279 -0.00000 -0.00000 -0.00000 -0.00000 2.04279 R16 2.04395 0.00000 -0.00000 0.00000 0.00000 2.04395 R17 2.90844 0.00000 -0.00001 0.00000 -0.00000 2.90843 R18 2.68456 -0.00000 -0.00000 -0.00000 -0.00001 2.68456 R19 2.07596 0.00000 0.00000 0.00000 0.00000 2.07597 R20 2.86921 -0.00000 -0.00000 0.00000 -0.00000 2.86921 R21 2.06854 0.00000 0.00000 0.00000 0.00000 2.06854 R22 2.07368 0.00000 0.00000 0.00000 0.00000 2.07368 R23 2.29819 0.00000 0.00000 0.00000 0.00000 2.29819 R24 2.85501 0.00000 -0.00000 0.00000 0.00000 2.85502 R25 2.05672 0.00000 -0.00000 0.00000 0.00000 2.05672 R26 2.06843 -0.00000 -0.00000 -0.00000 -0.00000 2.06843 R27 2.06532 -0.00000 0.00000 -0.00000 -0.00000 2.06532 R28 1.83078 -0.00000 0.00000 -0.00000 -0.00000 1.83078 R29 1.82811 -0.00000 0.00000 -0.00000 -0.00000 1.82810 A1 1.85153 -0.00000 0.00000 -0.00000 -0.00000 1.85153 A2 1.93858 0.00000 -0.00000 0.00000 0.00000 1.93858 A3 1.93880 -0.00000 0.00000 -0.00000 -0.00000 1.93880 A4 1.91131 0.00000 -0.00000 0.00000 0.00000 1.91131 A5 1.91053 0.00000 -0.00000 0.00000 0.00000 1.91054 A6 1.91207 -0.00000 0.00000 -0.00000 -0.00000 1.91207 A7 2.06187 -0.00001 0.00000 -0.00002 -0.00002 2.06185 A8 1.99279 0.00000 -0.00000 0.00001 0.00001 1.99280 A9 2.20204 -0.00001 0.00000 -0.00002 -0.00002 2.20202 A10 2.08833 0.00000 -0.00000 0.00000 0.00000 2.08833 A11 2.09209 -0.00000 -0.00000 0.00000 -0.00000 2.09209 A12 2.10044 0.00000 -0.00000 0.00000 0.00000 2.10045 A13 2.09062 -0.00000 0.00000 -0.00000 -0.00000 2.09062 A14 2.10756 -0.00000 0.00000 -0.00000 -0.00000 2.10755 A15 2.06022 0.00000 -0.00000 0.00000 0.00000 2.06023 A16 2.11532 0.00000 0.00000 0.00000 0.00000 2.11532 A17 2.07874 0.00000 0.00000 0.00000 0.00000 2.07874 A18 2.08512 -0.00000 -0.00000 -0.00000 -0.00001 2.08512 A19 2.11906 0.00000 0.00000 0.00000 0.00000 2.11906 A20 2.10405 0.00000 -0.00000 0.00000 0.00000 2.10405 A21 2.08645 0.00000 0.00000 0.00000 0.00000 2.08646 A22 2.09250 -0.00000 0.00000 -0.00000 -0.00000 2.09250 A23 2.09556 -0.00000 0.00000 -0.00000 -0.00000 2.09556 A24 2.10361 -0.00000 0.00000 -0.00000 -0.00000 2.10361 A25 2.08400 0.00000 -0.00000 0.00001 0.00000 2.08400 A26 1.93922 0.00000 -0.00000 0.00001 0.00001 1.93923 A27 1.90889 -0.00000 0.00000 -0.00001 -0.00001 1.90888 A28 1.88948 -0.00000 -0.00000 -0.00000 -0.00001 1.88948 A29 1.93073 0.00000 0.00000 0.00001 0.00001 1.93074 A30 1.88434 0.00000 0.00000 0.00001 0.00001 1.88436 A31 1.91043 -0.00000 0.00000 -0.00002 -0.00002 1.91041 A32 1.99305 0.00000 0.00000 0.00001 0.00001 1.99306 A33 1.93276 0.00000 0.00000 0.00001 0.00002 1.93278 A34 1.90407 0.00000 0.00000 0.00000 0.00000 1.90407 A35 1.90332 -0.00000 0.00000 -0.00001 -0.00001 1.90331 A36 1.87611 -0.00000 -0.00000 -0.00001 -0.00001 1.87610 A37 1.84812 -0.00000 -0.00000 -0.00001 -0.00001 1.84811 A38 2.12800 -0.00000 -0.00000 -0.00000 -0.00000 2.12799 A39 2.03959 0.00000 0.00000 0.00001 0.00001 2.03960 A40 2.11560 -0.00000 -0.00000 -0.00000 -0.00000 2.11559 A41 1.92315 0.00000 -0.00000 0.00000 0.00000 1.92315 A42 1.90650 -0.00000 -0.00000 0.00000 -0.00000 1.90650 A43 1.93511 -0.00000 0.00000 -0.00000 0.00000 1.93511 A44 1.90653 -0.00000 -0.00000 -0.00000 -0.00000 1.90653 A45 1.92549 -0.00000 0.00000 -0.00000 -0.00000 1.92549 A46 1.86596 0.00000 0.00000 0.00000 0.00000 1.86596 A47 1.84702 0.00000 -0.00000 0.00001 0.00001 1.84702 A48 1.88108 -0.00000 0.00000 -0.00003 -0.00002 1.88105 D1 -3.13298 -0.00000 0.00000 -0.00001 -0.00001 -3.13299 D2 -1.05744 0.00000 0.00000 -0.00001 -0.00001 -1.05744 D3 1.07547 -0.00000 0.00000 -0.00001 -0.00001 1.07546 D4 3.11666 -0.00000 -0.00000 0.00000 0.00000 3.11666 D5 -0.01671 0.00000 -0.00000 0.00002 0.00001 -0.01670 D6 -3.13514 0.00000 -0.00000 0.00001 0.00001 -3.13513 D7 -0.00213 0.00000 -0.00000 0.00002 0.00002 -0.00211 D8 -0.00118 -0.00000 0.00000 -0.00001 -0.00001 -0.00119 D9 3.13183 0.00000 -0.00000 0.00001 0.00001 3.13184 D10 3.13957 -0.00000 0.00000 -0.00002 -0.00002 3.13956 D11 0.00348 -0.00000 0.00000 -0.00001 -0.00001 0.00347 D12 0.00661 -0.00000 -0.00000 -0.00000 -0.00000 0.00661 D13 -3.12948 0.00000 -0.00000 0.00001 0.00001 -3.12948 D14 -0.00728 0.00000 0.00000 0.00000 0.00000 -0.00728 D15 3.12027 0.00000 -0.00000 0.00001 0.00001 3.12027 D16 -3.14034 -0.00000 0.00000 -0.00001 -0.00001 -3.14035 D17 -0.01279 -0.00000 0.00000 -0.00001 -0.00001 -0.01280 D18 -0.01477 -0.00000 0.00000 -0.00000 -0.00000 -0.01477 D19 3.11825 0.00000 -0.00000 0.00001 0.00001 3.11826 D20 0.01018 0.00000 -0.00000 0.00001 0.00001 0.01019 D21 -3.10706 -0.00000 -0.00000 -0.00000 -0.00001 -3.10707 D22 -3.11692 0.00000 -0.00000 0.00000 0.00000 -3.11691 D23 0.04902 -0.00000 -0.00000 -0.00001 -0.00001 0.04901 D24 -0.00469 -0.00000 0.00000 -0.00002 -0.00001 -0.00470 D25 3.11631 -0.00000 0.00000 -0.00000 -0.00000 3.11631 D26 3.11207 -0.00000 0.00001 -0.00000 0.00000 3.11207 D27 -0.05012 0.00000 0.00001 0.00001 0.00001 -0.05011 D28 1.38485 0.00000 -0.00004 -0.00004 -0.00008 1.38477 D29 -2.76193 0.00000 -0.00004 -0.00002 -0.00006 -2.76199 D30 -0.68150 -0.00000 -0.00004 -0.00006 -0.00010 -0.68160 D31 -1.73182 -0.00000 -0.00004 -0.00005 -0.00009 -1.73191 D32 0.40459 0.00000 -0.00004 -0.00004 -0.00008 0.40451 D33 2.48502 -0.00000 -0.00004 -0.00007 -0.00011 2.48490 D34 -0.00366 0.00000 -0.00000 0.00001 0.00001 -0.00365 D35 3.13249 0.00000 0.00000 0.00000 0.00000 3.13250 D36 -3.12459 0.00000 -0.00000 0.00000 -0.00000 -3.12459 D37 0.01157 -0.00000 -0.00000 -0.00001 -0.00001 0.01156 D38 -3.09579 -0.00000 0.00001 -0.00005 -0.00005 -3.09584 D39 -0.93931 -0.00000 0.00001 -0.00005 -0.00004 -0.93935 D40 1.08807 -0.00000 0.00001 -0.00005 -0.00004 1.08803 D41 1.06368 -0.00000 0.00000 -0.00005 -0.00005 1.06363 D42 -3.06302 -0.00000 0.00001 -0.00005 -0.00004 -3.06306 D43 -1.03564 -0.00000 0.00001 -0.00005 -0.00005 -1.03568 D44 -1.02635 -0.00000 0.00000 -0.00004 -0.00004 -1.02638 D45 1.13014 0.00000 0.00000 -0.00004 -0.00003 1.13011 D46 -3.12566 0.00000 0.00000 -0.00004 -0.00004 -3.12570 D47 3.12313 -0.00000 0.00003 -0.00006 -0.00003 3.12309 D48 -1.01858 -0.00000 0.00003 -0.00005 -0.00002 -1.01860 D49 1.05570 0.00000 0.00003 -0.00004 -0.00001 1.05569 D50 -0.25126 0.00000 -0.00002 0.00004 0.00002 -0.25124 D51 2.89292 0.00000 -0.00002 0.00003 0.00001 2.89293 D52 -2.42354 -0.00000 -0.00002 0.00002 0.00000 -2.42354 D53 0.72064 -0.00000 -0.00002 0.00001 -0.00001 0.72063 D54 1.86362 0.00000 -0.00002 0.00004 0.00003 1.86364 D55 -1.27539 0.00000 -0.00002 0.00003 0.00001 -1.27538 D56 2.94924 0.00000 -0.00004 0.00001 -0.00003 2.94921 D57 -1.23947 -0.00000 -0.00004 0.00001 -0.00003 -1.23950 D58 0.81246 0.00000 -0.00004 0.00001 -0.00002 0.81244 D59 -0.18979 -0.00000 -0.00004 -0.00000 -0.00004 -0.18983 D60 1.90469 -0.00000 -0.00004 -0.00000 -0.00004 1.90465 D61 -2.32657 0.00000 -0.00004 0.00000 -0.00004 -2.32660 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000209 0.001800 YES RMS Displacement 0.000065 0.001200 YES Predicted change in Energy=-5.671297D-10 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) 1.0936 -DE/DX = 0.0 ! ! R4 R(1,29) 1.0937 -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) 1.0946 -DE/DX = 0.0 ! ! R22 R(12,20) 1.0973 -DE/DX = 0.0 ! ! R23 R(13,14) 1.2162 -DE/DX = 0.0 ! ! R24 R(13,15) 1.5108 -DE/DX = 0.0 ! ! R25 R(15,16) 1.0884 -DE/DX = 0.0 ! ! R26 R(15,17) 1.0946 -DE/DX = 0.0 ! ! R27 R(15,18) 1.0929 -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) 111.0724 -DE/DX = 0.0 ! ! A3 A(2,1,29) 111.0849 -DE/DX = 0.0 ! ! A4 A(27,1,28) 109.5098 -DE/DX = 0.0 ! ! A5 A(27,1,29) 109.4655 -DE/DX = 0.0 ! ! A6 A(28,1,29) 109.5533 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.1364 -DE/DX = 0.0 ! ! A8 A(2,3,4) 114.1785 -DE/DX = 0.0 ! ! A9 A(2,3,8) 126.1673 -DE/DX = 0.0 ! ! A10 A(4,3,8) 119.6525 -DE/DX = 0.0 ! ! A11 A(3,4,5) 119.8679 -DE/DX = 0.0 ! ! A12 A(3,4,25) 120.3466 -DE/DX = 0.0 ! ! A13 A(5,4,25) 119.7837 -DE/DX = 0.0 ! ! A14 A(4,5,6) 120.754 -DE/DX = 0.0 ! ! A15 A(4,5,24) 118.0421 -DE/DX = 0.0 ! ! A16 A(6,5,24) 121.1989 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.1028 -DE/DX = 0.0 ! ! A18 A(5,6,11) 119.4688 -DE/DX = 0.0 ! ! A19 A(7,6,11) 121.4133 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.5531 -DE/DX = 0.0 ! ! A21 A(6,7,10) 119.5451 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.8913 -DE/DX = 0.0 ! ! A23 A(3,8,7) 120.0668 -DE/DX = 0.0 ! ! A24 A(3,8,9) 120.5282 -DE/DX = 0.0 ! ! A25 A(7,8,9) 119.4043 -DE/DX = 0.0 ! ! A26 A(6,11,12) 111.1092 -DE/DX = 0.0 ! ! A27 A(6,11,21) 109.3711 -DE/DX = 0.0 ! ! A28 A(6,11,23) 108.2593 -DE/DX = 0.0 ! ! A29 A(12,11,21) 110.6226 -DE/DX = 0.0 ! ! A30 A(12,11,23) 107.9648 -DE/DX = 0.0 ! ! A31 A(21,11,23) 109.4595 -DE/DX = 0.0 ! ! A32 A(11,12,13) 114.1934 -DE/DX = 0.0 ! ! A33 A(11,12,19) 110.7392 -DE/DX = 0.0 ! ! A34 A(11,12,20) 109.0953 -DE/DX = 0.0 ! ! A35 A(13,12,19) 109.052 -DE/DX = 0.0 ! ! A36 A(13,12,20) 107.493 -DE/DX = 0.0 ! ! A37 A(19,12,20) 105.8896 -DE/DX = 0.0 ! ! A38 A(12,13,14) 121.9252 -DE/DX = 0.0 ! ! A39 A(12,13,15) 116.86 -DE/DX = 0.0 ! ! A40 A(14,13,15) 121.2147 -DE/DX = 0.0 ! ! A41 A(13,15,16) 110.1881 -DE/DX = 0.0 ! ! A42 A(13,15,17) 109.2343 -DE/DX = 0.0 ! ! A43 A(13,15,18) 110.8736 -DE/DX = 0.0 ! ! A44 A(16,15,17) 109.2363 -DE/DX = 0.0 ! ! A45 A(16,15,18) 110.3224 -DE/DX = 0.0 ! ! A46 A(17,15,18) 106.9116 -DE/DX = 0.0 ! ! A47 A(11,21,22) 105.8263 -DE/DX = 0.0 ! ! A48 A(4,25,26) 107.7777 -DE/DX = 0.0 ! ! D1 D(27,1,2,3) -179.5068 -DE/DX = 0.0 ! ! D2 D(28,1,2,3) -60.5867 -DE/DX = 0.0 ! ! D3 D(29,1,2,3) 61.6196 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 178.5716 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) -0.9575 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) -179.6302 -DE/DX = 0.0 ! ! D7 D(2,3,4,25) -0.1219 -DE/DX = 0.0 ! ! D8 D(8,3,4,5) -0.0677 -DE/DX = 0.0 ! ! D9 D(8,3,4,25) 179.4406 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) 179.8843 -DE/DX = 0.0 ! ! D11 D(2,3,8,9) 0.1994 -DE/DX = 0.0 ! ! D12 D(4,3,8,7) 0.3786 -DE/DX = 0.0 ! ! D13 D(4,3,8,9) -179.3062 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) -0.4174 -DE/DX = 0.0 ! ! D15 D(3,4,5,24) 178.778 -DE/DX = 0.0 ! ! D16 D(25,4,5,6) -179.9284 -DE/DX = 0.0 ! ! D17 D(25,4,5,24) -0.733 -DE/DX = 0.0 ! ! D18 D(3,4,25,26) -0.8461 -DE/DX = 0.0 ! ! D19 D(5,4,25,26) 178.6626 -DE/DX = 0.0 ! ! D20 D(4,5,6,7) 0.5835 -DE/DX = 0.0 ! ! D21 D(4,5,6,11) -178.0215 -DE/DX = 0.0 ! ! D22 D(24,5,6,7) -178.5862 -DE/DX = 0.0 ! ! D23 D(24,5,6,11) 2.8087 -DE/DX = 0.0 ! ! D24 D(5,6,7,8) -0.2687 -DE/DX = 0.0 ! ! D25 D(5,6,7,10) 178.5512 -DE/DX = 0.0 ! ! D26 D(11,6,7,8) 178.3082 -DE/DX = 0.0 ! ! D27 D(11,6,7,10) -2.8719 -DE/DX = 0.0 ! ! D28 D(5,6,11,12) 79.3458 -DE/DX = 0.0 ! ! D29 D(5,6,11,21) -158.2469 -DE/DX = 0.0 ! ! D30 D(5,6,11,23) -39.0473 -DE/DX = 0.0 ! ! D31 D(7,6,11,12) -99.2259 -DE/DX = 0.0 ! ! D32 D(7,6,11,21) 23.1813 -DE/DX = 0.0 ! ! D33 D(7,6,11,23) 142.3809 -DE/DX = 0.0 ! ! D34 D(6,7,8,3) -0.2098 -DE/DX = 0.0 ! ! D35 D(6,7,8,9) 179.4786 -DE/DX = 0.0 ! ! D36 D(10,7,8,3) -179.0256 -DE/DX = 0.0 ! ! D37 D(10,7,8,9) 0.6628 -DE/DX = 0.0 ! ! D38 D(6,11,12,13) -177.376 -DE/DX = 0.0 ! ! D39 D(6,11,12,19) -53.8185 -DE/DX = 0.0 ! ! D40 D(6,11,12,20) 62.342 -DE/DX = 0.0 ! ! D41 D(21,11,12,13) 60.9445 -DE/DX = 0.0 ! ! D42 D(21,11,12,19) -175.498 -DE/DX = 0.0 ! ! D43 D(21,11,12,20) -59.3375 -DE/DX = 0.0 ! ! D44 D(23,11,12,13) -58.8052 -DE/DX = 0.0 ! ! D45 D(23,11,12,19) 64.7522 -DE/DX = 0.0 ! ! D46 D(23,11,12,20) -179.0873 -DE/DX = 0.0 ! ! D47 D(6,11,21,22) 178.942 -DE/DX = 0.0 ! ! D48 D(12,11,21,22) -58.3603 -DE/DX = 0.0 ! ! D49 D(23,11,21,22) 60.4872 -DE/DX = 0.0 ! ! D50 D(11,12,13,14) -14.396 -DE/DX = 0.0 ! ! D51 D(11,12,13,15) 165.7521 -DE/DX = 0.0 ! ! D52 D(19,12,13,14) -138.8584 -DE/DX = 0.0 ! ! D53 D(19,12,13,15) 41.2896 -DE/DX = 0.0 ! ! D54 D(20,12,13,14) 106.7773 -DE/DX = 0.0 ! ! D55 D(20,12,13,15) -73.0747 -DE/DX = 0.0 ! ! D56 D(12,13,15,16) 168.9788 -DE/DX = 0.0 ! ! D57 D(12,13,15,17) -71.0163 -DE/DX = 0.0 ! ! D58 D(12,13,15,18) 46.5507 -DE/DX = 0.0 ! ! D59 D(14,13,15,16) -10.8743 -DE/DX = 0.0 ! ! D60 D(14,13,15,17) 109.1306 -DE/DX = 0.0 ! ! D61 D(14,13,15,18) -133.3024 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.086527 0.142127 0.046951 2 8 0 -0.027514 -0.068916 1.451189 3 6 0 1.204204 -0.041533 2.059288 4 6 0 1.163078 -0.227903 3.450064 5 6 0 2.336707 -0.214009 4.181917 6 6 0 3.569859 -0.024645 3.551656 7 6 0 3.603626 0.162694 2.176100 8 6 0 2.423276 0.156740 1.429599 9 1 0 2.470386 0.312920 0.360362 10 1 0 4.551125 0.333257 1.684460 11 6 0 4.840262 -0.059521 4.374813 12 6 0 5.264707 -1.507511 4.678013 13 6 0 6.498827 -1.623538 5.554817 14 8 0 7.233015 -0.676067 5.760463 15 6 0 6.779449 -2.977918 6.162640 16 1 0 7.775028 -2.993396 6.602101 17 1 0 6.038325 -3.184283 6.941243 18 1 0 6.682643 -3.768317 5.414060 19 1 0 4.443448 -2.063162 5.141680 20 1 0 5.481134 -2.023320 3.733945 21 8 0 5.870737 0.628958 3.680369 22 1 0 6.648927 0.590137 4.256129 23 1 0 4.644388 0.443546 5.331566 24 1 0 2.268778 -0.340778 5.256974 25 8 0 -0.030118 -0.412882 4.085910 26 1 0 -0.729757 -0.370877 3.419136 27 1 0 -1.139307 0.089110 -0.221819 28 1 0 0.309428 1.126065 -0.219790 29 1 0 0.466463 -0.633113 -0.491027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421235 0.000000 3 C 2.397753 1.373923 0.000000 4 C 3.644121 2.332014 1.403811 0.000000 5 C 4.805918 3.614895 2.412025 1.383187 0.000000 6 C 5.067537 4.165936 2.797101 2.417484 1.397766 7 C 4.260391 3.710030 2.410930 2.780616 2.402143 8 C 2.865492 2.461252 1.386347 2.412122 2.778526 9 H 2.581705 2.752310 2.148302 3.398206 3.860027 10 H 4.921970 4.602184 3.388635 3.861492 3.382371 11 C 6.560816 5.678284 4.310788 3.795417 2.515723 12 C 7.266619 6.363141 5.049208 4.468626 3.239204 13 C 8.764762 7.864461 6.538693 5.903220 4.603789 14 O 9.321446 8.464854 7.102668 6.510217 5.165185 15 C 9.709684 8.774668 7.519522 6.816470 5.594677 16 H 10.705398 9.796129 8.516242 7.829506 6.569446 17 H 9.803575 8.754462 7.555070 6.685547 5.489843 18 H 9.482568 8.626478 7.426756 6.845247 5.747907 19 H 7.165210 6.130762 4.907222 4.121961 2.962915 20 H 7.020110 6.275020 5.002408 4.685052 3.655366 21 O 6.994836 6.343945 4.985378 4.790543 3.667629 22 H 7.955139 7.271651 5.905093 5.604772 4.387185 23 H 7.099265 6.094802 4.772627 4.013778 2.660726 24 H 5.738032 4.453186 3.383499 2.121376 1.084635 25 O 4.077304 2.657079 2.401801 1.364636 2.377105 26 H 3.471102 2.111193 2.387019 1.898479 3.163803 27 H 1.087839 2.014947 3.273005 4.345596 5.618492 28 H 1.093648 2.081750 2.712583 4.003721 5.027991 29 H 1.093716 2.081955 2.719988 4.022645 5.050730 6 7 8 9 10 6 C 0.000000 7 C 1.388665 0.000000 8 C 2.418818 1.396612 0.000000 9 H 3.392220 2.145626 1.081609 0.000000 10 H 2.139485 1.080997 2.150314 2.466400 0.000000 11 C 1.514175 2.532387 3.816133 4.676627 2.734204 12 C 2.517951 3.436327 4.625544 5.455668 3.585943 13 C 3.892038 4.794637 6.066048 6.852779 4.754183 14 O 4.326879 5.169491 6.525606 7.267862 4.982476 15 C 5.083357 5.986801 7.155697 7.941289 5.998616 16 H 5.983489 6.852079 8.082041 8.833474 6.755987 17 H 5.250326 6.311624 7.389806 8.262482 6.497585 18 H 5.212777 5.951267 7.030236 7.742059 5.939376 19 H 2.728898 3.801894 4.773741 5.692078 4.207943 20 H 2.771444 3.275756 4.406038 5.089567 3.258644 21 O 2.395371 2.760438 4.144145 4.762848 2.410906 22 H 3.217902 3.712557 5.102277 5.719620 3.328699 23 H 2.131172 3.334520 4.498994 5.427359 3.649964 24 H 2.168147 3.395156 3.862667 4.944166 4.292585 25 O 3.660053 4.145209 3.660547 4.545219 5.226037 26 H 4.315569 4.539609 3.765403 4.479351 5.602912 27 H 6.035587 5.315153 3.927309 3.663183 6.006207 28 H 5.116479 4.185704 2.851040 2.380655 4.716642 29 H 5.132699 4.193885 2.853383 2.373931 4.727693 11 12 13 14 15 11 C 0.000000 12 C 1.539078 0.000000 13 C 2.566983 1.518321 0.000000 14 O 2.832918 2.395252 1.216150 0.000000 15 C 3.933677 2.580824 1.510808 2.380333 0.000000 16 H 4.709702 3.494521 2.145228 2.524311 1.088367 17 H 4.217352 2.921002 2.137794 3.018720 1.094565 18 H 4.269611 2.768312 2.157239 3.159891 1.092920 19 H 2.181771 1.094624 2.142087 3.176257 2.708512 20 H 2.162854 1.097344 2.123935 2.998491 2.914693 21 O 1.420610 2.434556 2.996964 2.808146 4.471798 22 H 1.925464 2.548368 2.570891 2.051208 4.047572 23 H 1.098553 2.149081 2.785969 2.852801 4.117716 24 H 2.733101 3.266811 4.430293 5.000956 5.302913 25 O 4.891720 5.439115 6.800772 7.458317 7.567193 26 H 5.659980 6.229792 7.640859 8.305461 8.409022 27 H 7.543631 8.220034 9.728504 10.318380 10.624249 28 H 6.560827 7.448423 8.900285 9.324546 9.971924 29 H 6.567764 7.106807 8.597825 9.212448 9.466953 16 17 18 19 20 16 H 0.000000 17 H 1.779773 0.000000 18 H 1.790321 1.757421 0.000000 19 H 3.754676 2.653106 2.827674 0.000000 20 H 3.798594 3.456161 2.703965 1.749313 0.000000 21 O 5.028349 5.020178 4.795926 3.379363 2.681276 22 H 4.428702 4.672143 4.509774 3.562069 2.909738 23 H 4.819516 4.206574 4.679859 2.521908 3.055808 24 H 6.258157 5.013159 5.590608 2.776524 3.933166 25 O 8.597126 7.256693 7.621292 4.883735 5.752502 26 H 9.451997 8.131877 8.394403 5.709031 6.434659 27 H 11.641869 10.655654 10.383920 8.035331 7.996291 28 H 10.919860 10.133102 9.813925 7.483760 7.231680 29 H 10.454594 9.632900 9.129100 7.041935 6.702984 21 22 23 24 25 21 O 0.000000 22 H 0.968807 0.000000 23 H 2.065129 2.279524 0.000000 24 H 4.049713 4.588463 2.502848 0.000000 25 O 6.005829 6.756083 4.912854 2.580991 0.000000 26 H 6.680900 7.487929 5.762127 3.517069 0.967392 27 H 8.041096 8.997757 8.026010 6.466608 4.476474 28 H 6.810765 7.778838 7.076388 5.998803 4.585052 29 H 6.942590 7.890165 7.246851 6.031030 4.609061 26 27 28 29 26 H 0.000000 27 H 3.692678 0.000000 28 H 4.069708 1.781604 0.000000 29 H 4.097448 1.781173 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 -4.817431 -0.813933 0.777393 2 8 0 -3.993894 0.239922 0.296680 3 6 0 -2.659132 -0.019302 0.099509 4 6 0 -1.930572 1.069045 -0.405849 5 6 0 -0.576771 0.935184 -0.655870 6 6 0 0.080840 -0.272016 -0.402950 7 6 0 -0.646069 -1.345999 0.093592 8 6 0 -2.014650 -1.222338 0.343034 9 1 0 -2.564427 -2.073330 0.721766 10 1 0 -0.149534 -2.289951 0.269556 11 6 0 1.572180 -0.372772 -0.644775 12 6 0 2.365467 0.254311 0.515493 13 6 0 3.870541 0.247596 0.315475 14 8 0 4.402531 -0.433158 -0.540436 15 6 0 4.685250 1.127143 1.234815 16 1 0 5.744272 0.897619 1.133157 17 1 0 4.516893 2.176441 0.972703 18 1 0 4.368192 1.004085 2.273470 19 1 0 2.034274 1.280962 0.701241 20 1 0 2.152762 -0.301446 1.437477 21 8 0 1.930611 -1.736664 -0.816417 22 1 0 2.884901 -1.740055 -0.983463 23 1 0 1.811058 0.186341 -1.559732 24 1 0 -0.046978 1.788603 -1.065049 25 8 0 -2.552952 2.256284 -0.661465 26 1 0 -3.490186 2.150800 -0.446260 27 1 0 -5.821429 -0.401830 0.851914 28 1 0 -4.820049 -1.658899 0.083064 29 1 0 -4.488025 -1.151923 1.764038 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4611675 0.2509015 0.2314856 ********************************************************************** 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 -19.15332 -19.13256 -19.11425 -10.27940 Alpha occ. eigenvalues -- -10.23614 -10.23461 -10.23344 -10.23204 -10.18859 Alpha occ. eigenvalues -- -10.18672 -10.17725 -10.17641 -10.17080 -10.16518 Alpha occ. eigenvalues -- -1.08842 -1.06728 -1.05702 -1.02062 -0.86010 Alpha occ. eigenvalues -- -0.80137 -0.77272 -0.75064 -0.74268 -0.71157 Alpha occ. eigenvalues -- -0.64895 -0.61816 -0.60294 -0.55435 -0.54930 Alpha occ. eigenvalues -- -0.53195 -0.51477 -0.49792 -0.48537 -0.48048 Alpha occ. eigenvalues -- -0.47570 -0.45894 -0.45418 -0.45115 -0.43174 Alpha occ. eigenvalues -- -0.42724 -0.41963 -0.41093 -0.40436 -0.39667 Alpha occ. eigenvalues -- -0.38285 -0.37067 -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 -0.01148 -0.00552 -0.00112 0.00394 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 0.06844 0.07330 0.08086 0.08795 Alpha virt. eigenvalues -- 0.09471 0.10002 0.10116 0.10995 0.11411 Alpha virt. eigenvalues -- 0.12142 0.12446 0.12946 0.13773 0.13834 Alpha virt. eigenvalues -- 0.14171 0.14411 0.14886 0.15543 0.16182 Alpha virt. eigenvalues -- 0.16289 0.16944 0.17341 0.17746 0.17966 Alpha virt. eigenvalues -- 0.18262 0.18934 0.19721 0.19826 0.20205 Alpha virt. eigenvalues -- 0.20272 0.20693 0.21112 0.21219 0.21803 Alpha virt. eigenvalues -- 0.22398 0.22494 0.22916 0.23138 0.23593 Alpha virt. eigenvalues -- 0.24118 0.24331 0.25184 0.25689 0.26067 Alpha virt. eigenvalues -- 0.26503 0.26765 0.27623 0.27831 0.28186 Alpha virt. eigenvalues -- 0.28876 0.29567 0.29638 0.30138 0.30996 Alpha virt. eigenvalues -- 0.31280 0.31984 0.32285 0.32559 0.33349 Alpha virt. eigenvalues -- 0.33538 0.34050 0.34798 0.35689 0.36862 Alpha virt. eigenvalues -- 0.37789 0.38966 0.39636 0.40568 0.40824 Alpha virt. eigenvalues -- 0.41836 0.41953 0.42559 0.42815 0.43239 Alpha virt. eigenvalues -- 0.44737 0.45497 0.46051 0.48460 0.49779 Alpha virt. eigenvalues -- 0.50321 0.50552 0.51026 0.51726 0.52314 Alpha virt. eigenvalues -- 0.52916 0.53706 0.54610 0.55102 0.55658 Alpha virt. eigenvalues -- 0.56571 0.57431 0.57897 0.58039 0.58830 Alpha virt. eigenvalues -- 0.59617 0.60464 0.61081 0.61745 0.62419 Alpha virt. eigenvalues -- 0.62714 0.63903 0.64206 0.64649 0.64940 Alpha virt. eigenvalues -- 0.66753 0.67224 0.67367 0.68002 0.68313 Alpha virt. eigenvalues -- 0.69340 0.69789 0.70695 0.71335 0.72142 Alpha virt. eigenvalues -- 0.72580 0.72905 0.73767 0.74073 0.74936 Alpha virt. eigenvalues -- 0.76231 0.77148 0.77625 0.78411 0.79543 Alpha virt. eigenvalues -- 0.79992 0.81364 0.83129 0.83461 0.84887 Alpha virt. eigenvalues -- 0.85404 0.85830 0.87052 0.87984 0.89462 Alpha virt. eigenvalues -- 0.90486 0.91827 0.92952 0.95466 0.95978 Alpha virt. eigenvalues -- 0.96605 0.97981 0.98974 1.00656 1.00853 Alpha virt. eigenvalues -- 1.01544 1.02929 1.04037 1.04630 1.05705 Alpha virt. eigenvalues -- 1.07346 1.08050 1.08781 1.09108 1.10362 Alpha virt. eigenvalues -- 1.11071 1.11868 1.12642 1.13206 1.14540 Alpha virt. eigenvalues -- 1.15166 1.15568 1.16730 1.18692 1.18923 Alpha virt. eigenvalues -- 1.20155 1.20536 1.21435 1.22087 1.23582 Alpha virt. eigenvalues -- 1.24401 1.24922 1.26381 1.27368 1.29458 Alpha virt. eigenvalues -- 1.30582 1.31650 1.32535 1.33512 1.35350 Alpha virt. eigenvalues -- 1.36279 1.36421 1.37665 1.38300 1.39693 Alpha virt. eigenvalues -- 1.41274 1.42270 1.43074 1.43737 1.44883 Alpha virt. eigenvalues -- 1.45677 1.45935 1.49894 1.51792 1.52766 Alpha virt. eigenvalues -- 1.55312 1.57256 1.58249 1.59141 1.61283 Alpha virt. eigenvalues -- 1.62180 1.63183 1.66504 1.68846 1.69138 Alpha virt. eigenvalues -- 1.70135 1.70469 1.71182 1.72807 1.75599 Alpha virt. eigenvalues -- 1.76697 1.78317 1.80341 1.80594 1.82135 Alpha virt. eigenvalues -- 1.83154 1.84927 1.86990 1.88536 1.89161 Alpha virt. eigenvalues -- 1.89235 1.91313 1.94562 1.96470 1.96959 Alpha virt. eigenvalues -- 2.00160 2.01077 2.03746 2.06144 2.07163 Alpha virt. eigenvalues -- 2.08120 2.11057 2.11537 2.14153 2.15758 Alpha virt. eigenvalues -- 2.17918 2.20060 2.20844 2.23518 2.24208 Alpha virt. eigenvalues -- 2.25394 2.26195 2.29040 2.29680 2.30729 Alpha virt. eigenvalues -- 2.31708 2.33463 2.34738 2.36265 2.36526 Alpha virt. eigenvalues -- 2.37494 2.38490 2.41656 2.43463 2.43959 Alpha virt. eigenvalues -- 2.47471 2.49876 2.52330 2.54400 2.57390 Alpha virt. eigenvalues -- 2.58696 2.62649 2.62980 2.63513 2.64816 Alpha virt. eigenvalues -- 2.66558 2.67444 2.68911 2.70572 2.71771 Alpha virt. eigenvalues -- 2.75288 2.77842 2.78212 2.79548 2.80850 Alpha virt. eigenvalues -- 2.81775 2.83233 2.85834 2.88585 2.91390 Alpha virt. eigenvalues -- 2.92458 2.93267 2.94524 2.97142 2.97478 Alpha virt. eigenvalues -- 2.99754 3.03074 3.05421 3.06681 3.09620 Alpha virt. eigenvalues -- 3.11154 3.12249 3.13159 3.13991 3.18203 Alpha virt. eigenvalues -- 3.18796 3.21077 3.21708 3.24670 3.25977 Alpha virt. eigenvalues -- 3.27849 3.29494 3.30225 3.31619 3.33043 Alpha virt. eigenvalues -- 3.33695 3.35889 3.36787 3.38267 3.39378 Alpha virt. eigenvalues -- 3.39909 3.42725 3.43465 3.45177 3.46403 Alpha virt. eigenvalues -- 3.47851 3.48202 3.50106 3.50537 3.51791 Alpha virt. eigenvalues -- 3.54468 3.55173 3.56999 3.58193 3.59472 Alpha virt. eigenvalues -- 3.60508 3.60943 3.62134 3.63020 3.63491 Alpha virt. eigenvalues -- 3.65479 3.67321 3.68408 3.70695 3.71543 Alpha virt. eigenvalues -- 3.73465 3.75880 3.76727 3.78409 3.79685 Alpha virt. eigenvalues -- 3.82153 3.84022 3.86747 3.88465 3.89845 Alpha virt. eigenvalues -- 3.94677 3.95490 3.97846 3.99930 4.01660 Alpha virt. eigenvalues -- 4.04338 4.08962 4.10689 4.15255 4.16110 Alpha virt. eigenvalues -- 4.17356 4.18693 4.21819 4.24015 4.24314 Alpha virt. eigenvalues -- 4.26398 4.27611 4.40302 4.47389 4.50285 Alpha virt. eigenvalues -- 4.55507 4.69650 4.79302 4.87189 5.00083 Alpha virt. eigenvalues -- 5.05552 5.08531 5.13461 5.28818 5.33889 Alpha virt. eigenvalues -- 5.45870 5.52388 5.61288 5.84803 5.88416 Alpha virt. eigenvalues -- 5.97855 6.01967 6.82539 6.84657 6.86816 Alpha virt. eigenvalues -- 6.92132 6.93273 6.99468 7.03036 7.03889 Alpha virt. eigenvalues -- 7.04445 7.06635 7.08140 7.09894 7.19894 Alpha virt. eigenvalues -- 7.22604 7.26340 7.30594 7.36487 7.40014 Alpha virt. eigenvalues -- 7.45879 7.52998 23.70256 23.90750 23.93232 Alpha virt. eigenvalues -- 23.97862 23.99885 24.04340 24.09204 24.09972 Alpha virt. eigenvalues -- 24.15549 24.20123 24.22120 49.98534 49.99455 Alpha virt. eigenvalues -- 50.03528 50.06465 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.820409 0.228213 -0.054927 0.054889 0.055017 -0.022510 2 O 0.228213 8.599398 0.390438 -0.668553 0.069828 -0.080249 3 C -0.054927 0.390438 8.618796 -2.096505 0.569671 -1.379480 4 C 0.054889 -0.668553 -2.096505 11.812731 -3.296673 0.309960 5 C 0.055017 0.069828 0.569671 -3.296673 13.147384 -2.100238 6 C -0.022510 -0.080249 -1.379480 0.309960 -2.100238 11.773152 7 C -0.007612 0.087531 -0.571043 0.094282 -2.926413 2.588352 8 C -0.163851 0.075299 0.769594 -1.346629 -0.252865 -1.352094 9 H -0.008447 -0.011232 -0.167134 -0.039129 -0.021988 0.060072 10 H 0.001529 -0.000517 0.032144 -0.046522 0.105901 0.054631 11 C -0.010727 -0.014026 -0.406897 0.829053 0.807045 -3.469487 12 C -0.001375 -0.000931 -0.029670 0.069578 -0.606779 0.130413 13 C -0.000164 -0.000036 0.006149 -0.014160 0.156155 -0.110193 14 O -0.000002 0.000000 0.000469 -0.004445 -0.005306 0.023852 15 C -0.000081 -0.000018 -0.005697 0.027282 0.016913 -0.383722 16 H 0.000000 0.000000 0.000005 -0.000005 0.000176 0.000557 17 H 0.000000 -0.000000 0.000038 0.000115 0.001080 0.001711 18 H -0.000000 0.000000 -0.000126 0.000211 -0.002722 0.000341 19 H -0.000012 0.000007 0.000961 0.022547 0.005630 -0.057218 20 H 0.000026 -0.000002 0.005758 -0.014401 -0.007742 0.067706 21 O -0.000100 -0.000030 0.004887 -0.019737 0.118429 -0.133992 22 H -0.000012 0.000001 -0.003814 0.008713 -0.014571 0.024075 23 H -0.000043 -0.000024 -0.001235 0.039065 0.051394 -0.263769 24 H 0.000159 -0.001020 0.022754 -0.014444 0.353509 -0.024642 25 O 0.002590 -0.008396 0.068948 0.252702 -0.129641 -0.106617 26 H 0.000954 0.033719 -0.155811 0.092421 0.053240 0.020771 27 H 0.401838 -0.048636 0.009737 0.014240 0.002148 0.000049 28 H 0.416200 -0.041532 -0.018448 0.003015 -0.002338 0.004171 29 H 0.425870 -0.041776 -0.027130 -0.005368 0.003062 -0.003444 7 8 9 10 11 12 1 C -0.007612 -0.163851 -0.008447 0.001529 -0.010727 -0.001375 2 O 0.087531 0.075299 -0.011232 -0.000517 -0.014026 -0.000931 3 C -0.571043 0.769594 -0.167134 0.032144 -0.406897 -0.029670 4 C 0.094282 -1.346629 -0.039129 -0.046522 0.829053 0.069578 5 C -2.926413 -0.252865 -0.021988 0.105901 0.807045 -0.606779 6 C 2.588352 -1.352094 0.060072 0.054631 -3.469487 0.130413 7 C 10.358825 -1.110207 0.044285 0.319977 -2.806020 0.727664 8 C -1.110207 7.889276 0.461578 -0.063445 1.122634 -0.061082 9 H 0.044285 0.461578 0.589630 -0.005811 0.012406 0.000655 10 H 0.319977 -0.063445 -0.005811 0.550651 -0.031430 -0.017563 11 C -2.806020 1.122634 0.012406 -0.031430 9.693799 -1.043373 12 C 0.727664 -0.061082 0.000655 -0.017563 -1.043373 6.696240 13 C -0.201179 0.058756 -0.000041 0.000348 0.809802 -0.862333 14 O 0.012480 -0.000291 0.000000 0.000110 -0.126386 0.033494 15 C 0.009623 0.017526 0.000013 -0.000635 -0.260626 0.425978 16 H -0.000069 -0.000006 -0.000000 -0.000000 -0.000629 0.005424 17 H -0.000801 -0.000156 0.000000 -0.000000 -0.001962 -0.008832 18 H 0.001532 0.000213 -0.000000 0.000001 0.010836 0.000840 19 H 0.005647 -0.001255 0.000001 0.000059 -0.081617 0.486182 20 H 0.039237 -0.001814 0.000016 0.000163 -0.105338 0.417838 21 O -0.250485 0.105688 0.000199 -0.003952 0.382458 -0.084996 22 H -0.004317 -0.016337 -0.000000 -0.001371 0.001620 0.045468 23 H -0.045371 0.007903 0.000029 -0.000467 0.553519 -0.063286 24 H 0.028066 -0.001224 0.000125 -0.000454 -0.033396 0.009661 25 O -0.035194 0.018354 -0.000094 0.000216 -0.000448 -0.000953 26 H -0.003091 -0.021826 -0.000104 -0.000009 0.001171 0.000040 27 H -0.002302 -0.008728 0.000166 -0.000001 0.000013 -0.000002 28 H -0.002421 0.013969 -0.000677 0.000036 0.000643 -0.000008 29 H 0.015320 0.007089 -0.001005 0.000048 -0.000698 0.000009 13 14 15 16 17 18 1 C -0.000164 -0.000002 -0.000081 0.000000 0.000000 -0.000000 2 O -0.000036 0.000000 -0.000018 0.000000 -0.000000 0.000000 3 C 0.006149 0.000469 -0.005697 0.000005 0.000038 -0.000126 4 C -0.014160 -0.004445 0.027282 -0.000005 0.000115 0.000211 5 C 0.156155 -0.005306 0.016913 0.000176 0.001080 -0.002722 6 C -0.110193 0.023852 -0.383722 0.000557 0.001711 0.000341 7 C -0.201179 0.012480 0.009623 -0.000069 -0.000801 0.001532 8 C 0.058756 -0.000291 0.017526 -0.000006 -0.000156 0.000213 9 H -0.000041 0.000000 0.000013 -0.000000 0.000000 -0.000000 10 H 0.000348 0.000110 -0.000635 -0.000000 -0.000000 0.000001 11 C 0.809802 -0.126386 -0.260626 -0.000629 -0.001962 0.010836 12 C -0.862333 0.033494 0.425978 0.005424 -0.008832 0.000840 13 C 6.562963 0.358327 -1.028004 -0.078693 -0.000617 -0.023647 14 O 0.358327 8.192405 -0.040888 0.005645 0.000149 0.002572 15 C -1.028004 -0.040888 6.544735 0.452070 0.370523 0.375690 16 H -0.078693 0.005645 0.452070 0.513045 -0.021482 -0.024192 17 H -0.000617 0.000149 0.370523 -0.021482 0.540371 -0.028133 18 H -0.023647 0.002572 0.375690 -0.024192 -0.028133 0.549437 19 H -0.101505 0.003394 0.046231 0.000277 0.000257 -0.000773 20 H -0.030691 -0.003752 -0.022690 -0.000292 0.000383 0.000964 21 O -0.010355 -0.010975 0.038662 0.000080 0.000014 -0.000116 22 H -0.047731 0.027865 0.004187 0.000038 -0.000022 0.000007 23 H 0.008623 0.001682 0.022879 -0.000001 0.000064 -0.000009 24 H -0.003292 0.000097 0.000043 -0.000001 0.000002 -0.000000 25 O 0.000236 -0.000001 -0.000111 -0.000000 0.000000 0.000000 26 H -0.000028 -0.000000 0.000005 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 -0.000009 0.000000 0.000000 -0.000000 -0.000000 -0.000000 19 20 21 22 23 24 1 C -0.000012 0.000026 -0.000100 -0.000012 -0.000043 0.000159 2 O 0.000007 -0.000002 -0.000030 0.000001 -0.000024 -0.001020 3 C 0.000961 0.005758 0.004887 -0.003814 -0.001235 0.022754 4 C 0.022547 -0.014401 -0.019737 0.008713 0.039065 -0.014444 5 C 0.005630 -0.007742 0.118429 -0.014571 0.051394 0.353509 6 C -0.057218 0.067706 -0.133992 0.024075 -0.263769 -0.024642 7 C 0.005647 0.039237 -0.250485 -0.004317 -0.045371 0.028066 8 C -0.001255 -0.001814 0.105688 -0.016337 0.007903 -0.001224 9 H 0.000001 0.000016 0.000199 -0.000000 0.000029 0.000125 10 H 0.000059 0.000163 -0.003952 -0.001371 -0.000467 -0.000454 11 C -0.081617 -0.105338 0.382458 0.001620 0.553519 -0.033396 12 C 0.486182 0.417838 -0.084996 0.045468 -0.063286 0.009661 13 C -0.101505 -0.030691 -0.010355 -0.047731 0.008623 -0.003292 14 O 0.003394 -0.003752 -0.010975 0.027865 0.001682 0.000097 15 C 0.046231 -0.022690 0.038662 0.004187 0.022879 0.000043 16 H 0.000277 -0.000292 0.000080 0.000038 -0.000001 -0.000001 17 H 0.000257 0.000383 0.000014 -0.000022 0.000064 0.000002 18 H -0.000773 0.000964 -0.000116 0.000007 -0.000009 -0.000000 19 H 0.566364 -0.032091 0.011366 -0.000540 -0.000933 0.000902 20 H -0.032091 0.535491 -0.001208 0.000162 0.007079 0.000097 21 O 0.011366 -0.001208 8.037889 0.253617 -0.040234 0.000627 22 H -0.000540 0.000162 0.253617 0.444391 -0.005492 -0.000084 23 H -0.000933 0.007079 -0.040234 -0.005492 0.626427 0.003639 24 H 0.000902 0.000097 0.000627 -0.000084 0.003639 0.572884 25 O -0.000067 0.000004 0.000003 -0.000001 -0.000099 -0.001389 26 H 0.000001 -0.000000 0.000002 0.000000 0.000005 0.000013 27 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 28 H 0.000000 0.000000 0.000001 -0.000000 0.000000 -0.000001 29 H -0.000000 -0.000001 -0.000003 -0.000000 -0.000000 -0.000004 25 26 27 28 29 1 C 0.002590 0.000954 0.401838 0.416200 0.425870 2 O -0.008396 0.033719 -0.048636 -0.041532 -0.041776 3 C 0.068948 -0.155811 0.009737 -0.018448 -0.027130 4 C 0.252702 0.092421 0.014240 0.003015 -0.005368 5 C -0.129641 0.053240 0.002148 -0.002338 0.003062 6 C -0.106617 0.020771 0.000049 0.004171 -0.003444 7 C -0.035194 -0.003091 -0.002302 -0.002421 0.015320 8 C 0.018354 -0.021826 -0.008728 0.013969 0.007089 9 H -0.000094 -0.000104 0.000166 -0.000677 -0.001005 10 H 0.000216 -0.000009 -0.000001 0.000036 0.000048 11 C -0.000448 0.001171 0.000013 0.000643 -0.000698 12 C -0.000953 0.000040 -0.000002 -0.000008 0.000009 13 C 0.000236 -0.000028 -0.000000 0.000007 -0.000009 14 O -0.000001 -0.000000 0.000000 -0.000000 0.000000 15 C -0.000111 0.000005 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 H 0.000000 0.000000 0.000000 0.000000 -0.000000 19 H -0.000067 0.000001 -0.000000 0.000000 -0.000000 20 H 0.000004 -0.000000 0.000000 0.000000 -0.000001 21 O 0.000003 0.000002 0.000000 0.000001 -0.000003 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 -0.001389 0.000013 -0.000001 -0.000001 -0.000004 25 O 8.152958 0.264136 0.000015 0.000178 0.000115 26 H 0.264136 0.407275 0.000228 -0.000024 0.000007 27 H 0.000015 0.000228 0.547369 -0.026886 -0.027811 28 H 0.000178 -0.000024 -0.026886 0.562220 -0.048439 29 H 0.000115 0.000007 -0.027811 -0.048439 0.566437 Mulliken charges: 1 1 C -0.137831 2 O -0.567458 3 C 0.417566 4 C -0.064231 5 C -0.149304 6 C 0.427845 7 C -0.366298 8 C -0.146069 9 H 0.086485 10 H 0.106364 11 C 0.168063 12 C -0.268303 13 C 0.551312 14 O -0.470493 15 C -0.609888 16 H 0.148054 17 H 0.147300 18 H 0.137075 19 H 0.126186 20 H 0.145097 21 O -0.397739 22 H 0.284148 23 H 0.098656 24 H 0.087373 25 O -0.477445 26 H 0.306905 27 H 0.138566 28 H 0.140332 29 H 0.137732 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.278799 2 O -0.567458 3 C 0.417566 4 C -0.064231 5 C -0.061931 6 C 0.427845 7 C -0.259934 8 C -0.059583 11 C 0.266719 12 C 0.002980 13 C 0.551312 14 O -0.470493 15 C -0.177459 21 O -0.113591 25 O -0.170540 Electronic spatial extent (au): = 4674.3834 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7196 Y= 1.0115 Z= 3.1109 Tot= 3.6956 Quadrupole moment (field-independent basis, Debye-Ang): XX= -74.5038 YY= -91.4784 ZZ= -90.2242 XY= 13.2231 XZ= 3.8104 YZ= -1.9707 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.8983 YY= -6.0762 ZZ= -4.8221 XY= 13.2231 XZ= 3.8104 YZ= -1.9707 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -111.4064 YYY= -2.9106 ZZZ= 0.7140 XYY= -0.8548 XXY= 13.0116 XXZ= 49.5487 XZZ= 5.8481 YZZ= 0.9646 YYZ= 6.3893 XYZ= 3.5312 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4608.2651 YYYY= -774.7442 ZZZZ= -346.3404 XXXY= 115.4899 XXXZ= 76.3951 YYYX= -7.9452 YYYZ= -0.3175 ZZZX= -11.0911 ZZZY= 0.1324 XXYY= -888.7171 XXZZ= -869.6897 YYZZ= -192.5271 XXYZ= -7.6167 YYXZ= -15.7154 ZZXY= -3.8530 N-N= 9.765069439912D+02 E-N=-3.656420604463D+03 KE= 7.258676960321D+02 B after Tr= 0.027978 0.073774 -0.002277 Rot= 0.999867 0.009637 0.006084 0.011699 Ang= 1.87 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 O,13,B13,12,A12,11,D11,0 C,13,B14,12,A13,11,D12,0 H,15,B15,13,A14,12,D13,0 H,15,B16,13,A15,12,D14,0 H,15,B17,13,A16,12,D15,0 H,12,B18,11,A17,6,D16,0 H,12,B19,11,A18,6,D17,0 O,11,B20,6,A19,7,D18,0 H,21,B21,11,A20,6,D19,0 H,11,B22,6,A21,7,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=1.42123467 B2=1.37392263 B3=1.40381073 B4=1.38318735 B5=1.39776622 B6=1.38866521 B7=1.39661235 B8=1.08160941 B9=1.08099731 B10=1.51417486 B11=1.53907772 B12=1.51832131 B13=1.21615044 B14=1.51080832 B15=1.08836726 B16=1.09456527 B17=1.09291986 B18=1.09462448 B19=1.09734401 B20=1.4206101 B21=0.96880665 B22=1.09855309 B23=1.08463489 B24=1.3646363 B25=0.96739201 B26=1.08783931 B27=1.09364788 B28=1.09371634 A1=118.13640849 A2=114.17852314 A3=119.86790611 A4=120.75402434 A5=119.10279366 A6=120.55312643 A7=119.40427299 A8=119.89130625 A9=121.41328309 A10=111.10918205 A11=114.19343488 A12=121.92518556 A13=116.8599591 A14=110.18813622 A15=109.23427453 A16=110.87356809 A17=110.73921568 A18=109.09528009 A19=109.37106738 A20=105.82626711 A21=108.25932608 A22=121.19890794 A23=119.78365766 A24=107.77772622 A25=106.08479098 A26=111.0723983 A27=111.08490619 D1=178.57160388 D2=-179.63020689 D3=-0.41735824 D4=0.58353475 D5=-0.26867301 D6=179.47860861 D7=-179.02560682 D8=178.30822127 D9=-99.22593644 D10=-177.37595922 D11=-14.39598092 D12=165.75206512 D13=168.97879626 D14=-71.01628143 D15=46.55065883 D16=-53.81847747 D17=62.34199019 D18=23.18127791 D19=178.94197715 D20=142.38090922 D21=-178.58624884 D22=-179.92841074 D23=178.66259699 D24=-179.5067697 D25=-60.58670558 D26=61.61962351 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C11H14O4\ESSELMAN\17-Ma y-2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C11H14O4 vanillin acetone a ldol addition product\\0,1\C,-0.0865270152,0.1421270562,0.0469507212\O ,-0.0275143559,-0.0689160268,1.4511894154\C,1.2042038688,-0.0415332873 ,2.0592879221\C,1.1630779543,-0.2279034899,3.4500644621\C,2.3367074101 ,-0.2140089941,4.1819169634\C,3.5698592709,-0.0246454528,3.5516564383\ C,3.6036263054,0.1626942465,2.176100298\C,2.4232764376,0.1567401105,1. 429598597\H,2.4703855571,0.3129199985,0.3603617295\H,4.5511249816,0.33 32567095,1.6844602939\C,4.8402618703,-0.0595205127,4.374812843\C,5.264 7073495,-1.5075107613,4.6780133013\C,6.4988273795,-1.6235376758,5.5548 172176\O,7.2330149343,-0.6760670886,5.7604625895\C,6.7794490982,-2.977 9175471,6.1626398888\H,7.7750281185,-2.9933959727,6.6021010534\H,6.038 3253213,-3.1842827223,6.9412425467\H,6.6826432167,-3.7683168363,5.4140 602909\H,4.4434477586,-2.0631621461,5.141680177\H,5.4811339941,-2.0233 199134,3.7339453424\O,5.8707365978,0.6289581321,3.6803691494\H,6.64892 68215,0.5901374508,4.2561288765\H,4.6443880305,0.4435460728,5.33156586 13\H,2.2687783541,-0.3407780027,5.2569742215\O,-0.0301177084,-0.412882 2836,4.0859097263\H,-0.7297570134,-0.3708773966,3.4191355993\H,-1.1393 074379,0.0891103614,-0.2218186496\H,0.3094278267,1.1260653623,-0.21979 04459\H,0.4664625556,-0.6331133626,-0.4910272051\\Version=ES64L-G16Rev C.01\State=1-A\HF=-728.7169132\RMSD=3.851e-09\RMSF=1.524e-06\Dipole=-0 .6638125,-1.1145195,-0.6566905\Quadrupole=-4.1778964,-1.7897168,5.9676 132,-7.4568734,6.9094704,-4.979728\PG=C01 [X(C11H14O4)]\\@ The archive entry for this job was punched. Change starts when someone sees the next step. -- William Drayton Job cpu time: 0 days 10 hours 2 minutes 29.5 seconds. Elapsed time: 0 days 0 hours 37 minutes 57.2 seconds. File lengths (MBytes): RWF= 146 Int= 0 D2E= 0 Chk= 18 Scr= 1 Normal termination of Gaussian 16 at Sat May 17 18:52:00 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-1704971/262018/Gau-993564.chk" ------------------------------------------------ C11H14O4 vanillin acetone aldol addition product ------------------------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0865270152,0.1421270562,0.0469507212 O,0,-0.0275143559,-0.0689160268,1.4511894154 C,0,1.2042038688,-0.0415332873,2.0592879221 C,0,1.1630779543,-0.2279034899,3.4500644621 C,0,2.3367074101,-0.2140089941,4.1819169634 C,0,3.5698592709,-0.0246454528,3.5516564383 C,0,3.6036263054,0.1626942465,2.176100298 C,0,2.4232764376,0.1567401105,1.429598597 H,0,2.4703855571,0.3129199985,0.3603617295 H,0,4.5511249816,0.3332567095,1.6844602939 C,0,4.8402618703,-0.0595205127,4.374812843 C,0,5.2647073495,-1.5075107613,4.6780133013 C,0,6.4988273795,-1.6235376758,5.5548172176 O,0,7.2330149343,-0.6760670886,5.7604625895 C,0,6.7794490982,-2.9779175471,6.1626398888 H,0,7.7750281185,-2.9933959727,6.6021010534 H,0,6.0383253213,-3.1842827223,6.9412425467 H,0,6.6826432167,-3.7683168363,5.4140602909 H,0,4.4434477586,-2.0631621461,5.141680177 H,0,5.4811339941,-2.0233199134,3.7339453424 O,0,5.8707365978,0.6289581321,3.6803691494 H,0,6.6489268215,0.5901374508,4.2561288765 H,0,4.6443880305,0.4435460728,5.3315658613 H,0,2.2687783541,-0.3407780027,5.2569742215 O,0,-0.0301177084,-0.4128822836,4.0859097263 H,0,-0.7297570134,-0.3708773966,3.4191355993 H,0,-1.1393074379,0.0891103614,-0.2218186496 H,0,0.3094278267,1.1260653623,-0.2197904459 H,0,0.4664625556,-0.6331133626,-0.4910272051 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) 1.0936 calculate D2E/DX2 analytically ! ! R4 R(1,29) 1.0937 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) 1.3863 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) 1.0946 calculate D2E/DX2 analytically ! ! R22 R(12,20) 1.0973 calculate D2E/DX2 analytically ! ! R23 R(13,14) 1.2162 calculate D2E/DX2 analytically ! ! R24 R(13,15) 1.5108 calculate D2E/DX2 analytically ! ! R25 R(15,16) 1.0884 calculate D2E/DX2 analytically ! ! R26 R(15,17) 1.0946 calculate D2E/DX2 analytically ! ! R27 R(15,18) 1.0929 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) 111.0724 calculate D2E/DX2 analytically ! ! A3 A(2,1,29) 111.0849 calculate D2E/DX2 analytically ! ! A4 A(27,1,28) 109.5098 calculate D2E/DX2 analytically ! ! A5 A(27,1,29) 109.4655 calculate D2E/DX2 analytically ! ! A6 A(28,1,29) 109.5533 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.1364 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 114.1785 calculate D2E/DX2 analytically ! ! A9 A(2,3,8) 126.1673 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 119.6525 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 119.8679 calculate D2E/DX2 analytically ! ! A12 A(3,4,25) 120.3466 calculate D2E/DX2 analytically ! ! A13 A(5,4,25) 119.7837 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 120.754 calculate D2E/DX2 analytically ! ! A15 A(4,5,24) 118.0421 calculate D2E/DX2 analytically ! ! A16 A(6,5,24) 121.1989 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 119.1028 calculate D2E/DX2 analytically ! ! A18 A(5,6,11) 119.4688 calculate D2E/DX2 analytically ! ! A19 A(7,6,11) 121.4133 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 120.5531 calculate D2E/DX2 analytically ! ! A21 A(6,7,10) 119.5451 calculate D2E/DX2 analytically ! ! A22 A(8,7,10) 119.8913 calculate D2E/DX2 analytically ! ! A23 A(3,8,7) 120.0668 calculate D2E/DX2 analytically ! ! A24 A(3,8,9) 120.5282 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 119.4043 calculate D2E/DX2 analytically ! ! A26 A(6,11,12) 111.1092 calculate D2E/DX2 analytically ! ! A27 A(6,11,21) 109.3711 calculate D2E/DX2 analytically ! ! A28 A(6,11,23) 108.2593 calculate D2E/DX2 analytically ! ! A29 A(12,11,21) 110.6226 calculate D2E/DX2 analytically ! ! A30 A(12,11,23) 107.9648 calculate D2E/DX2 analytically ! ! A31 A(21,11,23) 109.4595 calculate D2E/DX2 analytically ! ! A32 A(11,12,13) 114.1934 calculate D2E/DX2 analytically ! ! A33 A(11,12,19) 110.7392 calculate D2E/DX2 analytically ! ! A34 A(11,12,20) 109.0953 calculate D2E/DX2 analytically ! ! A35 A(13,12,19) 109.052 calculate D2E/DX2 analytically ! ! A36 A(13,12,20) 107.493 calculate D2E/DX2 analytically ! ! A37 A(19,12,20) 105.8896 calculate D2E/DX2 analytically ! ! A38 A(12,13,14) 121.9252 calculate D2E/DX2 analytically ! ! A39 A(12,13,15) 116.86 calculate D2E/DX2 analytically ! ! A40 A(14,13,15) 121.2147 calculate D2E/DX2 analytically ! ! A41 A(13,15,16) 110.1881 calculate D2E/DX2 analytically ! ! A42 A(13,15,17) 109.2343 calculate D2E/DX2 analytically ! ! A43 A(13,15,18) 110.8736 calculate D2E/DX2 analytically ! ! A44 A(16,15,17) 109.2363 calculate D2E/DX2 analytically ! ! A45 A(16,15,18) 110.3224 calculate D2E/DX2 analytically ! ! A46 A(17,15,18) 106.9116 calculate D2E/DX2 analytically ! ! A47 A(11,21,22) 105.8263 calculate D2E/DX2 analytically ! ! A48 A(4,25,26) 107.7777 calculate D2E/DX2 analytically ! ! D1 D(27,1,2,3) -179.5068 calculate D2E/DX2 analytically ! ! D2 D(28,1,2,3) -60.5867 calculate D2E/DX2 analytically ! ! D3 D(29,1,2,3) 61.6196 calculate D2E/DX2 analytically ! ! D4 D(1,2,3,4) 178.5716 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,8) -0.9575 calculate D2E/DX2 analytically ! ! D6 D(2,3,4,5) -179.6302 calculate D2E/DX2 analytically ! ! D7 D(2,3,4,25) -0.1219 calculate D2E/DX2 analytically ! ! D8 D(8,3,4,5) -0.0677 calculate D2E/DX2 analytically ! ! D9 D(8,3,4,25) 179.4406 calculate D2E/DX2 analytically ! ! D10 D(2,3,8,7) 179.8843 calculate D2E/DX2 analytically ! ! D11 D(2,3,8,9) 0.1994 calculate D2E/DX2 analytically ! ! D12 D(4,3,8,7) 0.3786 calculate D2E/DX2 analytically ! ! D13 D(4,3,8,9) -179.3062 calculate D2E/DX2 analytically ! ! D14 D(3,4,5,6) -0.4174 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,24) 178.778 calculate D2E/DX2 analytically ! ! D16 D(25,4,5,6) -179.9284 calculate D2E/DX2 analytically ! ! D17 D(25,4,5,24) -0.733 calculate D2E/DX2 analytically ! ! D18 D(3,4,25,26) -0.8461 calculate D2E/DX2 analytically ! ! D19 D(5,4,25,26) 178.6626 calculate D2E/DX2 analytically ! ! D20 D(4,5,6,7) 0.5835 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,11) -178.0215 calculate D2E/DX2 analytically ! ! D22 D(24,5,6,7) -178.5862 calculate D2E/DX2 analytically ! ! D23 D(24,5,6,11) 2.8087 calculate D2E/DX2 analytically ! ! D24 D(5,6,7,8) -0.2687 calculate D2E/DX2 analytically ! ! D25 D(5,6,7,10) 178.5512 calculate D2E/DX2 analytically ! ! D26 D(11,6,7,8) 178.3082 calculate D2E/DX2 analytically ! ! D27 D(11,6,7,10) -2.8719 calculate D2E/DX2 analytically ! ! D28 D(5,6,11,12) 79.3458 calculate D2E/DX2 analytically ! ! D29 D(5,6,11,21) -158.2469 calculate D2E/DX2 analytically ! ! D30 D(5,6,11,23) -39.0473 calculate D2E/DX2 analytically ! ! D31 D(7,6,11,12) -99.2259 calculate D2E/DX2 analytically ! ! D32 D(7,6,11,21) 23.1813 calculate D2E/DX2 analytically ! ! D33 D(7,6,11,23) 142.3809 calculate D2E/DX2 analytically ! ! D34 D(6,7,8,3) -0.2098 calculate D2E/DX2 analytically ! ! D35 D(6,7,8,9) 179.4786 calculate D2E/DX2 analytically ! ! D36 D(10,7,8,3) -179.0256 calculate D2E/DX2 analytically ! ! D37 D(10,7,8,9) 0.6628 calculate D2E/DX2 analytically ! ! D38 D(6,11,12,13) -177.376 calculate D2E/DX2 analytically ! ! D39 D(6,11,12,19) -53.8185 calculate D2E/DX2 analytically ! ! D40 D(6,11,12,20) 62.342 calculate D2E/DX2 analytically ! ! D41 D(21,11,12,13) 60.9445 calculate D2E/DX2 analytically ! ! D42 D(21,11,12,19) -175.498 calculate D2E/DX2 analytically ! ! D43 D(21,11,12,20) -59.3375 calculate D2E/DX2 analytically ! ! D44 D(23,11,12,13) -58.8052 calculate D2E/DX2 analytically ! ! D45 D(23,11,12,19) 64.7522 calculate D2E/DX2 analytically ! ! D46 D(23,11,12,20) -179.0873 calculate D2E/DX2 analytically ! ! D47 D(6,11,21,22) 178.942 calculate D2E/DX2 analytically ! ! D48 D(12,11,21,22) -58.3603 calculate D2E/DX2 analytically ! ! D49 D(23,11,21,22) 60.4872 calculate D2E/DX2 analytically ! ! D50 D(11,12,13,14) -14.396 calculate D2E/DX2 analytically ! ! D51 D(11,12,13,15) 165.7521 calculate D2E/DX2 analytically ! ! D52 D(19,12,13,14) -138.8584 calculate D2E/DX2 analytically ! ! D53 D(19,12,13,15) 41.2896 calculate D2E/DX2 analytically ! ! D54 D(20,12,13,14) 106.7773 calculate D2E/DX2 analytically ! ! D55 D(20,12,13,15) -73.0747 calculate D2E/DX2 analytically ! ! D56 D(12,13,15,16) 168.9788 calculate D2E/DX2 analytically ! ! D57 D(12,13,15,17) -71.0163 calculate D2E/DX2 analytically ! ! D58 D(12,13,15,18) 46.5507 calculate D2E/DX2 analytically ! ! D59 D(14,13,15,16) -10.8743 calculate D2E/DX2 analytically ! ! D60 D(14,13,15,17) 109.1306 calculate D2E/DX2 analytically ! ! D61 D(14,13,15,18) -133.3024 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 -0.086527 0.142127 0.046951 2 8 0 -0.027514 -0.068916 1.451189 3 6 0 1.204204 -0.041533 2.059288 4 6 0 1.163078 -0.227903 3.450064 5 6 0 2.336707 -0.214009 4.181917 6 6 0 3.569859 -0.024645 3.551656 7 6 0 3.603626 0.162694 2.176100 8 6 0 2.423276 0.156740 1.429599 9 1 0 2.470386 0.312920 0.360362 10 1 0 4.551125 0.333257 1.684460 11 6 0 4.840262 -0.059521 4.374813 12 6 0 5.264707 -1.507511 4.678013 13 6 0 6.498827 -1.623538 5.554817 14 8 0 7.233015 -0.676067 5.760463 15 6 0 6.779449 -2.977918 6.162640 16 1 0 7.775028 -2.993396 6.602101 17 1 0 6.038325 -3.184283 6.941243 18 1 0 6.682643 -3.768317 5.414060 19 1 0 4.443448 -2.063162 5.141680 20 1 0 5.481134 -2.023320 3.733945 21 8 0 5.870737 0.628958 3.680369 22 1 0 6.648927 0.590137 4.256129 23 1 0 4.644388 0.443546 5.331566 24 1 0 2.268778 -0.340778 5.256974 25 8 0 -0.030118 -0.412882 4.085910 26 1 0 -0.729757 -0.370877 3.419136 27 1 0 -1.139307 0.089110 -0.221819 28 1 0 0.309428 1.126065 -0.219790 29 1 0 0.466463 -0.633113 -0.491027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421235 0.000000 3 C 2.397753 1.373923 0.000000 4 C 3.644121 2.332014 1.403811 0.000000 5 C 4.805918 3.614895 2.412025 1.383187 0.000000 6 C 5.067537 4.165936 2.797101 2.417484 1.397766 7 C 4.260391 3.710030 2.410930 2.780616 2.402143 8 C 2.865492 2.461252 1.386347 2.412122 2.778526 9 H 2.581705 2.752310 2.148302 3.398206 3.860027 10 H 4.921970 4.602184 3.388635 3.861492 3.382371 11 C 6.560816 5.678284 4.310788 3.795417 2.515723 12 C 7.266619 6.363141 5.049208 4.468626 3.239204 13 C 8.764762 7.864461 6.538693 5.903220 4.603789 14 O 9.321446 8.464854 7.102668 6.510217 5.165185 15 C 9.709684 8.774668 7.519522 6.816470 5.594677 16 H 10.705398 9.796129 8.516242 7.829506 6.569446 17 H 9.803575 8.754462 7.555070 6.685547 5.489843 18 H 9.482568 8.626478 7.426756 6.845247 5.747907 19 H 7.165210 6.130762 4.907222 4.121961 2.962915 20 H 7.020110 6.275020 5.002408 4.685052 3.655366 21 O 6.994836 6.343945 4.985378 4.790543 3.667629 22 H 7.955139 7.271651 5.905093 5.604772 4.387185 23 H 7.099265 6.094802 4.772627 4.013778 2.660726 24 H 5.738032 4.453186 3.383499 2.121376 1.084635 25 O 4.077304 2.657079 2.401801 1.364636 2.377105 26 H 3.471102 2.111193 2.387019 1.898479 3.163803 27 H 1.087839 2.014947 3.273005 4.345596 5.618492 28 H 1.093648 2.081750 2.712583 4.003721 5.027991 29 H 1.093716 2.081955 2.719988 4.022645 5.050730 6 7 8 9 10 6 C 0.000000 7 C 1.388665 0.000000 8 C 2.418818 1.396612 0.000000 9 H 3.392220 2.145626 1.081609 0.000000 10 H 2.139485 1.080997 2.150314 2.466400 0.000000 11 C 1.514175 2.532387 3.816133 4.676627 2.734204 12 C 2.517951 3.436327 4.625544 5.455668 3.585943 13 C 3.892038 4.794637 6.066048 6.852779 4.754183 14 O 4.326879 5.169491 6.525606 7.267862 4.982476 15 C 5.083357 5.986801 7.155697 7.941289 5.998616 16 H 5.983489 6.852079 8.082041 8.833474 6.755987 17 H 5.250326 6.311624 7.389806 8.262482 6.497585 18 H 5.212777 5.951267 7.030236 7.742059 5.939376 19 H 2.728898 3.801894 4.773741 5.692078 4.207943 20 H 2.771444 3.275756 4.406038 5.089567 3.258644 21 O 2.395371 2.760438 4.144145 4.762848 2.410906 22 H 3.217902 3.712557 5.102277 5.719620 3.328699 23 H 2.131172 3.334520 4.498994 5.427359 3.649964 24 H 2.168147 3.395156 3.862667 4.944166 4.292585 25 O 3.660053 4.145209 3.660547 4.545219 5.226037 26 H 4.315569 4.539609 3.765403 4.479351 5.602912 27 H 6.035587 5.315153 3.927309 3.663183 6.006207 28 H 5.116479 4.185704 2.851040 2.380655 4.716642 29 H 5.132699 4.193885 2.853383 2.373931 4.727693 11 12 13 14 15 11 C 0.000000 12 C 1.539078 0.000000 13 C 2.566983 1.518321 0.000000 14 O 2.832918 2.395252 1.216150 0.000000 15 C 3.933677 2.580824 1.510808 2.380333 0.000000 16 H 4.709702 3.494521 2.145228 2.524311 1.088367 17 H 4.217352 2.921002 2.137794 3.018720 1.094565 18 H 4.269611 2.768312 2.157239 3.159891 1.092920 19 H 2.181771 1.094624 2.142087 3.176257 2.708512 20 H 2.162854 1.097344 2.123935 2.998491 2.914693 21 O 1.420610 2.434556 2.996964 2.808146 4.471798 22 H 1.925464 2.548368 2.570891 2.051208 4.047572 23 H 1.098553 2.149081 2.785969 2.852801 4.117716 24 H 2.733101 3.266811 4.430293 5.000956 5.302913 25 O 4.891720 5.439115 6.800772 7.458317 7.567193 26 H 5.659980 6.229792 7.640859 8.305461 8.409022 27 H 7.543631 8.220034 9.728504 10.318380 10.624249 28 H 6.560827 7.448423 8.900285 9.324546 9.971924 29 H 6.567764 7.106807 8.597825 9.212448 9.466953 16 17 18 19 20 16 H 0.000000 17 H 1.779773 0.000000 18 H 1.790321 1.757421 0.000000 19 H 3.754676 2.653106 2.827674 0.000000 20 H 3.798594 3.456161 2.703965 1.749313 0.000000 21 O 5.028349 5.020178 4.795926 3.379363 2.681276 22 H 4.428702 4.672143 4.509774 3.562069 2.909738 23 H 4.819516 4.206574 4.679859 2.521908 3.055808 24 H 6.258157 5.013159 5.590608 2.776524 3.933166 25 O 8.597126 7.256693 7.621292 4.883735 5.752502 26 H 9.451997 8.131877 8.394403 5.709031 6.434659 27 H 11.641869 10.655654 10.383920 8.035331 7.996291 28 H 10.919860 10.133102 9.813925 7.483760 7.231680 29 H 10.454594 9.632900 9.129100 7.041935 6.702984 21 22 23 24 25 21 O 0.000000 22 H 0.968807 0.000000 23 H 2.065129 2.279524 0.000000 24 H 4.049713 4.588463 2.502848 0.000000 25 O 6.005829 6.756083 4.912854 2.580991 0.000000 26 H 6.680900 7.487929 5.762127 3.517069 0.967392 27 H 8.041096 8.997757 8.026010 6.466608 4.476474 28 H 6.810765 7.778838 7.076388 5.998803 4.585052 29 H 6.942590 7.890165 7.246851 6.031030 4.609061 26 27 28 29 26 H 0.000000 27 H 3.692678 0.000000 28 H 4.069708 1.781604 0.000000 29 H 4.097448 1.781173 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 -4.817431 -0.813933 0.777393 2 8 0 -3.993894 0.239922 0.296680 3 6 0 -2.659132 -0.019302 0.099509 4 6 0 -1.930572 1.069045 -0.405849 5 6 0 -0.576771 0.935184 -0.655870 6 6 0 0.080840 -0.272016 -0.402950 7 6 0 -0.646069 -1.345999 0.093592 8 6 0 -2.014650 -1.222338 0.343034 9 1 0 -2.564427 -2.073330 0.721766 10 1 0 -0.149534 -2.289951 0.269556 11 6 0 1.572180 -0.372772 -0.644775 12 6 0 2.365467 0.254311 0.515493 13 6 0 3.870541 0.247596 0.315475 14 8 0 4.402531 -0.433158 -0.540436 15 6 0 4.685250 1.127143 1.234815 16 1 0 5.744272 0.897619 1.133157 17 1 0 4.516893 2.176441 0.972703 18 1 0 4.368192 1.004085 2.273470 19 1 0 2.034274 1.280962 0.701241 20 1 0 2.152762 -0.301446 1.437477 21 8 0 1.930611 -1.736664 -0.816417 22 1 0 2.884901 -1.740055 -0.983463 23 1 0 1.811058 0.186341 -1.559732 24 1 0 -0.046978 1.788603 -1.065049 25 8 0 -2.552952 2.256284 -0.661465 26 1 0 -3.490186 2.150800 -0.446260 27 1 0 -5.821429 -0.401830 0.851914 28 1 0 -4.820049 -1.658899 0.083064 29 1 0 -4.488025 -1.151923 1.764038 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4611675 0.2509015 0.2314856 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 976.5069439912 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-1704971/262018/Gau-993564.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) = -728.716913195 A.U. after 1 cycles NFock= 1 Conv=0.51D-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 0.17125985D+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= 6.25D-06 1.89D-04. 82 vectors produced by pass 5 Test12= 2.69D-14 1.11D-09 XBig12= 9.14D-09 8.37D-06. 32 vectors produced by pass 6 Test12= 2.69D-14 1.11D-09 XBig12= 1.32D-11 3.33D-07. 3 vectors produced by pass 7 Test12= 2.69D-14 1.11D-09 XBig12= 1.64D-14 1.25D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-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 -19.15332 -19.13256 -19.11425 -10.27940 Alpha occ. eigenvalues -- -10.23614 -10.23461 -10.23344 -10.23204 -10.18859 Alpha occ. eigenvalues -- -10.18672 -10.17725 -10.17641 -10.17080 -10.16518 Alpha occ. eigenvalues -- -1.08842 -1.06728 -1.05702 -1.02062 -0.86010 Alpha occ. eigenvalues -- -0.80137 -0.77272 -0.75064 -0.74268 -0.71157 Alpha occ. eigenvalues -- -0.64895 -0.61816 -0.60294 -0.55435 -0.54930 Alpha occ. eigenvalues -- -0.53195 -0.51477 -0.49792 -0.48537 -0.48048 Alpha occ. eigenvalues -- -0.47570 -0.45894 -0.45418 -0.45115 -0.43174 Alpha occ. eigenvalues -- -0.42724 -0.41963 -0.41093 -0.40436 -0.39667 Alpha occ. eigenvalues -- -0.38285 -0.37067 -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 -0.01148 -0.00552 -0.00112 0.00394 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 0.06844 0.07330 0.08086 0.08795 Alpha virt. eigenvalues -- 0.09471 0.10002 0.10116 0.10995 0.11411 Alpha virt. eigenvalues -- 0.12142 0.12446 0.12946 0.13773 0.13834 Alpha virt. eigenvalues -- 0.14171 0.14411 0.14886 0.15543 0.16182 Alpha virt. eigenvalues -- 0.16289 0.16944 0.17341 0.17746 0.17966 Alpha virt. eigenvalues -- 0.18262 0.18934 0.19721 0.19826 0.20205 Alpha virt. eigenvalues -- 0.20272 0.20693 0.21112 0.21219 0.21803 Alpha virt. eigenvalues -- 0.22398 0.22494 0.22916 0.23138 0.23593 Alpha virt. eigenvalues -- 0.24118 0.24331 0.25184 0.25689 0.26067 Alpha virt. eigenvalues -- 0.26503 0.26765 0.27623 0.27831 0.28186 Alpha virt. eigenvalues -- 0.28876 0.29567 0.29638 0.30138 0.30996 Alpha virt. eigenvalues -- 0.31280 0.31984 0.32285 0.32559 0.33349 Alpha virt. eigenvalues -- 0.33538 0.34050 0.34798 0.35689 0.36862 Alpha virt. eigenvalues -- 0.37789 0.38966 0.39636 0.40568 0.40824 Alpha virt. eigenvalues -- 0.41836 0.41953 0.42559 0.42815 0.43239 Alpha virt. eigenvalues -- 0.44737 0.45497 0.46051 0.48460 0.49779 Alpha virt. eigenvalues -- 0.50321 0.50552 0.51026 0.51726 0.52314 Alpha virt. eigenvalues -- 0.52916 0.53706 0.54610 0.55102 0.55658 Alpha virt. eigenvalues -- 0.56571 0.57431 0.57897 0.58039 0.58830 Alpha virt. eigenvalues -- 0.59617 0.60464 0.61081 0.61745 0.62419 Alpha virt. eigenvalues -- 0.62714 0.63903 0.64206 0.64649 0.64940 Alpha virt. eigenvalues -- 0.66753 0.67224 0.67367 0.68002 0.68313 Alpha virt. eigenvalues -- 0.69340 0.69789 0.70695 0.71335 0.72142 Alpha virt. eigenvalues -- 0.72580 0.72905 0.73767 0.74073 0.74936 Alpha virt. eigenvalues -- 0.76231 0.77148 0.77625 0.78411 0.79543 Alpha virt. eigenvalues -- 0.79992 0.81364 0.83129 0.83461 0.84887 Alpha virt. eigenvalues -- 0.85404 0.85830 0.87052 0.87984 0.89462 Alpha virt. eigenvalues -- 0.90486 0.91827 0.92952 0.95466 0.95978 Alpha virt. eigenvalues -- 0.96605 0.97981 0.98974 1.00656 1.00853 Alpha virt. eigenvalues -- 1.01544 1.02929 1.04037 1.04630 1.05705 Alpha virt. eigenvalues -- 1.07346 1.08050 1.08781 1.09108 1.10362 Alpha virt. eigenvalues -- 1.11071 1.11868 1.12642 1.13206 1.14540 Alpha virt. eigenvalues -- 1.15166 1.15568 1.16730 1.18692 1.18923 Alpha virt. eigenvalues -- 1.20155 1.20536 1.21435 1.22087 1.23582 Alpha virt. eigenvalues -- 1.24401 1.24922 1.26381 1.27368 1.29458 Alpha virt. eigenvalues -- 1.30582 1.31650 1.32535 1.33512 1.35350 Alpha virt. eigenvalues -- 1.36279 1.36421 1.37665 1.38300 1.39693 Alpha virt. eigenvalues -- 1.41274 1.42270 1.43074 1.43737 1.44883 Alpha virt. eigenvalues -- 1.45677 1.45935 1.49894 1.51792 1.52766 Alpha virt. eigenvalues -- 1.55312 1.57256 1.58249 1.59141 1.61283 Alpha virt. eigenvalues -- 1.62180 1.63183 1.66504 1.68846 1.69138 Alpha virt. eigenvalues -- 1.70135 1.70469 1.71182 1.72807 1.75599 Alpha virt. eigenvalues -- 1.76697 1.78317 1.80341 1.80594 1.82135 Alpha virt. eigenvalues -- 1.83154 1.84927 1.86990 1.88536 1.89161 Alpha virt. eigenvalues -- 1.89235 1.91313 1.94562 1.96470 1.96959 Alpha virt. eigenvalues -- 2.00160 2.01077 2.03746 2.06144 2.07163 Alpha virt. eigenvalues -- 2.08120 2.11057 2.11537 2.14153 2.15758 Alpha virt. eigenvalues -- 2.17918 2.20060 2.20844 2.23518 2.24208 Alpha virt. eigenvalues -- 2.25394 2.26195 2.29040 2.29680 2.30729 Alpha virt. eigenvalues -- 2.31708 2.33463 2.34738 2.36265 2.36526 Alpha virt. eigenvalues -- 2.37494 2.38490 2.41656 2.43463 2.43959 Alpha virt. eigenvalues -- 2.47471 2.49876 2.52330 2.54400 2.57390 Alpha virt. eigenvalues -- 2.58696 2.62649 2.62980 2.63513 2.64816 Alpha virt. eigenvalues -- 2.66558 2.67444 2.68911 2.70572 2.71771 Alpha virt. eigenvalues -- 2.75288 2.77842 2.78212 2.79548 2.80850 Alpha virt. eigenvalues -- 2.81775 2.83233 2.85834 2.88585 2.91390 Alpha virt. eigenvalues -- 2.92458 2.93267 2.94524 2.97142 2.97478 Alpha virt. eigenvalues -- 2.99754 3.03074 3.05421 3.06681 3.09620 Alpha virt. eigenvalues -- 3.11154 3.12249 3.13159 3.13991 3.18203 Alpha virt. eigenvalues -- 3.18796 3.21077 3.21708 3.24670 3.25977 Alpha virt. eigenvalues -- 3.27849 3.29494 3.30225 3.31619 3.33043 Alpha virt. eigenvalues -- 3.33695 3.35889 3.36787 3.38267 3.39378 Alpha virt. eigenvalues -- 3.39909 3.42725 3.43465 3.45177 3.46403 Alpha virt. eigenvalues -- 3.47851 3.48202 3.50106 3.50537 3.51791 Alpha virt. eigenvalues -- 3.54468 3.55173 3.56999 3.58193 3.59472 Alpha virt. eigenvalues -- 3.60508 3.60943 3.62134 3.63020 3.63491 Alpha virt. eigenvalues -- 3.65479 3.67321 3.68408 3.70695 3.71543 Alpha virt. eigenvalues -- 3.73465 3.75880 3.76727 3.78409 3.79685 Alpha virt. eigenvalues -- 3.82153 3.84022 3.86747 3.88465 3.89845 Alpha virt. eigenvalues -- 3.94677 3.95490 3.97846 3.99930 4.01660 Alpha virt. eigenvalues -- 4.04338 4.08962 4.10689 4.15255 4.16110 Alpha virt. eigenvalues -- 4.17356 4.18693 4.21819 4.24015 4.24314 Alpha virt. eigenvalues -- 4.26398 4.27611 4.40302 4.47389 4.50285 Alpha virt. eigenvalues -- 4.55507 4.69650 4.79302 4.87189 5.00083 Alpha virt. eigenvalues -- 5.05552 5.08531 5.13461 5.28818 5.33889 Alpha virt. eigenvalues -- 5.45870 5.52388 5.61288 5.84803 5.88416 Alpha virt. eigenvalues -- 5.97855 6.01967 6.82539 6.84657 6.86816 Alpha virt. eigenvalues -- 6.92132 6.93273 6.99468 7.03036 7.03889 Alpha virt. eigenvalues -- 7.04445 7.06635 7.08140 7.09894 7.19894 Alpha virt. eigenvalues -- 7.22604 7.26340 7.30594 7.36487 7.40014 Alpha virt. eigenvalues -- 7.45879 7.52998 23.70256 23.90750 23.93232 Alpha virt. eigenvalues -- 23.97862 23.99885 24.04340 24.09204 24.09972 Alpha virt. eigenvalues -- 24.15549 24.20123 24.22120 49.98534 49.99455 Alpha virt. eigenvalues -- 50.03528 50.06465 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.820409 0.228213 -0.054927 0.054889 0.055017 -0.022510 2 O 0.228213 8.599399 0.390438 -0.668553 0.069828 -0.080249 3 C -0.054927 0.390438 8.618796 -2.096505 0.569672 -1.379480 4 C 0.054889 -0.668553 -2.096505 11.812731 -3.296674 0.309960 5 C 0.055017 0.069828 0.569672 -3.296674 13.147386 -2.100239 6 C -0.022510 -0.080249 -1.379480 0.309960 -2.100239 11.773153 7 C -0.007612 0.087531 -0.571044 0.094282 -2.926414 2.588352 8 C -0.163851 0.075299 0.769594 -1.346629 -0.252865 -1.352094 9 H -0.008447 -0.011232 -0.167134 -0.039129 -0.021988 0.060072 10 H 0.001529 -0.000517 0.032144 -0.046522 0.105901 0.054631 11 C -0.010727 -0.014026 -0.406897 0.829053 0.807045 -3.469487 12 C -0.001375 -0.000931 -0.029670 0.069578 -0.606779 0.130413 13 C -0.000164 -0.000036 0.006149 -0.014160 0.156155 -0.110193 14 O -0.000002 0.000000 0.000469 -0.004445 -0.005306 0.023851 15 C -0.000081 -0.000018 -0.005697 0.027282 0.016913 -0.383722 16 H 0.000000 0.000000 0.000005 -0.000005 0.000176 0.000557 17 H 0.000000 -0.000000 0.000038 0.000115 0.001080 0.001711 18 H -0.000000 0.000000 -0.000126 0.000211 -0.002722 0.000341 19 H -0.000012 0.000007 0.000961 0.022547 0.005631 -0.057218 20 H 0.000026 -0.000002 0.005758 -0.014401 -0.007742 0.067706 21 O -0.000100 -0.000030 0.004887 -0.019737 0.118429 -0.133992 22 H -0.000012 0.000001 -0.003814 0.008713 -0.014571 0.024075 23 H -0.000043 -0.000024 -0.001235 0.039065 0.051394 -0.263769 24 H 0.000159 -0.001020 0.022754 -0.014444 0.353509 -0.024642 25 O 0.002590 -0.008396 0.068948 0.252702 -0.129641 -0.106617 26 H 0.000954 0.033719 -0.155811 0.092421 0.053240 0.020771 27 H 0.401838 -0.048636 0.009737 0.014240 0.002148 0.000049 28 H 0.416200 -0.041532 -0.018447 0.003015 -0.002338 0.004171 29 H 0.425870 -0.041776 -0.027130 -0.005368 0.003062 -0.003444 7 8 9 10 11 12 1 C -0.007612 -0.163851 -0.008447 0.001529 -0.010727 -0.001375 2 O 0.087531 0.075299 -0.011232 -0.000517 -0.014026 -0.000931 3 C -0.571044 0.769594 -0.167134 0.032144 -0.406897 -0.029670 4 C 0.094282 -1.346629 -0.039129 -0.046522 0.829053 0.069578 5 C -2.926414 -0.252865 -0.021988 0.105901 0.807045 -0.606779 6 C 2.588352 -1.352094 0.060072 0.054631 -3.469487 0.130413 7 C 10.358825 -1.110207 0.044285 0.319977 -2.806020 0.727664 8 C -1.110207 7.889276 0.461578 -0.063445 1.122634 -0.061082 9 H 0.044285 0.461578 0.589630 -0.005811 0.012406 0.000655 10 H 0.319977 -0.063445 -0.005811 0.550651 -0.031430 -0.017563 11 C -2.806020 1.122634 0.012406 -0.031430 9.693799 -1.043373 12 C 0.727664 -0.061082 0.000655 -0.017563 -1.043373 6.696241 13 C -0.201179 0.058756 -0.000041 0.000348 0.809802 -0.862334 14 O 0.012480 -0.000291 0.000000 0.000110 -0.126386 0.033494 15 C 0.009623 0.017526 0.000013 -0.000635 -0.260626 0.425979 16 H -0.000069 -0.000006 -0.000000 -0.000000 -0.000629 0.005424 17 H -0.000801 -0.000156 0.000000 -0.000000 -0.001962 -0.008832 18 H 0.001532 0.000213 -0.000000 0.000001 0.010836 0.000840 19 H 0.005647 -0.001255 0.000001 0.000059 -0.081617 0.486182 20 H 0.039237 -0.001814 0.000016 0.000163 -0.105338 0.417838 21 O -0.250485 0.105688 0.000199 -0.003952 0.382458 -0.084996 22 H -0.004317 -0.016337 -0.000000 -0.001371 0.001620 0.045468 23 H -0.045371 0.007903 0.000029 -0.000467 0.553519 -0.063286 24 H 0.028066 -0.001224 0.000125 -0.000454 -0.033396 0.009661 25 O -0.035194 0.018354 -0.000094 0.000216 -0.000448 -0.000953 26 H -0.003091 -0.021826 -0.000104 -0.000009 0.001171 0.000040 27 H -0.002302 -0.008728 0.000166 -0.000001 0.000013 -0.000002 28 H -0.002421 0.013969 -0.000677 0.000036 0.000643 -0.000008 29 H 0.015320 0.007089 -0.001005 0.000048 -0.000698 0.000009 13 14 15 16 17 18 1 C -0.000164 -0.000002 -0.000081 0.000000 0.000000 -0.000000 2 O -0.000036 0.000000 -0.000018 0.000000 -0.000000 0.000000 3 C 0.006149 0.000469 -0.005697 0.000005 0.000038 -0.000126 4 C -0.014160 -0.004445 0.027282 -0.000005 0.000115 0.000211 5 C 0.156155 -0.005306 0.016913 0.000176 0.001080 -0.002722 6 C -0.110193 0.023851 -0.383722 0.000557 0.001711 0.000341 7 C -0.201179 0.012480 0.009623 -0.000069 -0.000801 0.001532 8 C 0.058756 -0.000291 0.017526 -0.000006 -0.000156 0.000213 9 H -0.000041 0.000000 0.000013 -0.000000 0.000000 -0.000000 10 H 0.000348 0.000110 -0.000635 -0.000000 -0.000000 0.000001 11 C 0.809802 -0.126386 -0.260626 -0.000629 -0.001962 0.010836 12 C -0.862334 0.033494 0.425979 0.005424 -0.008832 0.000840 13 C 6.562964 0.358328 -1.028005 -0.078693 -0.000617 -0.023647 14 O 0.358328 8.192405 -0.040888 0.005645 0.000149 0.002572 15 C -1.028005 -0.040888 6.544736 0.452070 0.370523 0.375690 16 H -0.078693 0.005645 0.452070 0.513045 -0.021482 -0.024192 17 H -0.000617 0.000149 0.370523 -0.021482 0.540371 -0.028133 18 H -0.023647 0.002572 0.375690 -0.024192 -0.028133 0.549437 19 H -0.101505 0.003394 0.046231 0.000277 0.000257 -0.000773 20 H -0.030691 -0.003752 -0.022690 -0.000292 0.000383 0.000964 21 O -0.010355 -0.010975 0.038662 0.000080 0.000014 -0.000116 22 H -0.047731 0.027865 0.004187 0.000038 -0.000022 0.000007 23 H 0.008623 0.001682 0.022879 -0.000001 0.000064 -0.000009 24 H -0.003292 0.000097 0.000043 -0.000001 0.000002 -0.000000 25 O 0.000236 -0.000001 -0.000111 -0.000000 0.000000 0.000000 26 H -0.000028 -0.000000 0.000005 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 -0.000009 0.000000 0.000000 -0.000000 -0.000000 -0.000000 19 20 21 22 23 24 1 C -0.000012 0.000026 -0.000100 -0.000012 -0.000043 0.000159 2 O 0.000007 -0.000002 -0.000030 0.000001 -0.000024 -0.001020 3 C 0.000961 0.005758 0.004887 -0.003814 -0.001235 0.022754 4 C 0.022547 -0.014401 -0.019737 0.008713 0.039065 -0.014444 5 C 0.005631 -0.007742 0.118429 -0.014571 0.051394 0.353509 6 C -0.057218 0.067706 -0.133992 0.024075 -0.263769 -0.024642 7 C 0.005647 0.039237 -0.250485 -0.004317 -0.045371 0.028066 8 C -0.001255 -0.001814 0.105688 -0.016337 0.007903 -0.001224 9 H 0.000001 0.000016 0.000199 -0.000000 0.000029 0.000125 10 H 0.000059 0.000163 -0.003952 -0.001371 -0.000467 -0.000454 11 C -0.081617 -0.105338 0.382458 0.001620 0.553519 -0.033396 12 C 0.486182 0.417838 -0.084996 0.045468 -0.063286 0.009661 13 C -0.101505 -0.030691 -0.010355 -0.047731 0.008623 -0.003292 14 O 0.003394 -0.003752 -0.010975 0.027865 0.001682 0.000097 15 C 0.046231 -0.022690 0.038662 0.004187 0.022879 0.000043 16 H 0.000277 -0.000292 0.000080 0.000038 -0.000001 -0.000001 17 H 0.000257 0.000383 0.000014 -0.000022 0.000064 0.000002 18 H -0.000773 0.000964 -0.000116 0.000007 -0.000009 -0.000000 19 H 0.566363 -0.032091 0.011366 -0.000540 -0.000933 0.000902 20 H -0.032091 0.535491 -0.001208 0.000162 0.007079 0.000097 21 O 0.011366 -0.001208 8.037889 0.253617 -0.040234 0.000627 22 H -0.000540 0.000162 0.253617 0.444391 -0.005492 -0.000084 23 H -0.000933 0.007079 -0.040234 -0.005492 0.626427 0.003639 24 H 0.000902 0.000097 0.000627 -0.000084 0.003639 0.572883 25 O -0.000067 0.000004 0.000003 -0.000001 -0.000099 -0.001389 26 H 0.000001 -0.000000 0.000002 0.000000 0.000005 0.000013 27 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 28 H 0.000000 0.000000 0.000001 -0.000000 0.000000 -0.000001 29 H -0.000000 -0.000001 -0.000003 -0.000000 -0.000000 -0.000004 25 26 27 28 29 1 C 0.002590 0.000954 0.401838 0.416200 0.425870 2 O -0.008396 0.033719 -0.048636 -0.041532 -0.041776 3 C 0.068948 -0.155811 0.009737 -0.018447 -0.027130 4 C 0.252702 0.092421 0.014240 0.003015 -0.005368 5 C -0.129641 0.053240 0.002148 -0.002338 0.003062 6 C -0.106617 0.020771 0.000049 0.004171 -0.003444 7 C -0.035194 -0.003091 -0.002302 -0.002421 0.015320 8 C 0.018354 -0.021826 -0.008728 0.013969 0.007089 9 H -0.000094 -0.000104 0.000166 -0.000677 -0.001005 10 H 0.000216 -0.000009 -0.000001 0.000036 0.000048 11 C -0.000448 0.001171 0.000013 0.000643 -0.000698 12 C -0.000953 0.000040 -0.000002 -0.000008 0.000009 13 C 0.000236 -0.000028 -0.000000 0.000007 -0.000009 14 O -0.000001 -0.000000 0.000000 -0.000000 0.000000 15 C -0.000111 0.000005 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 H 0.000000 0.000000 0.000000 0.000000 -0.000000 19 H -0.000067 0.000001 -0.000000 0.000000 -0.000000 20 H 0.000004 -0.000000 0.000000 0.000000 -0.000001 21 O 0.000003 0.000002 0.000000 0.000001 -0.000003 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 -0.001389 0.000013 -0.000001 -0.000001 -0.000004 25 O 8.152958 0.264136 0.000015 0.000178 0.000115 26 H 0.264136 0.407275 0.000228 -0.000024 0.000007 27 H 0.000015 0.000228 0.547369 -0.026886 -0.027811 28 H 0.000178 -0.000024 -0.026886 0.562220 -0.048439 29 H 0.000115 0.000007 -0.027811 -0.048439 0.566437 Mulliken charges: 1 1 C -0.137831 2 O -0.567458 3 C 0.417566 4 C -0.064231 5 C -0.149305 6 C 0.427844 7 C -0.366298 8 C -0.146068 9 H 0.086485 10 H 0.106364 11 C 0.168063 12 C -0.268303 13 C 0.551311 14 O -0.470493 15 C -0.609888 16 H 0.148054 17 H 0.147300 18 H 0.137075 19 H 0.126186 20 H 0.145097 21 O -0.397739 22 H 0.284148 23 H 0.098656 24 H 0.087373 25 O -0.477445 26 H 0.306905 27 H 0.138566 28 H 0.140332 29 H 0.137732 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.278799 2 O -0.567458 3 C 0.417566 4 C -0.064231 5 C -0.061932 6 C 0.427844 7 C -0.259934 8 C -0.059583 11 C 0.266719 12 C 0.002980 13 C 0.551311 14 O -0.470493 15 C -0.177459 21 O -0.113591 25 O -0.170540 APT charges: 1 1 C 0.527918 2 O -0.927201 3 C 0.475014 4 C 0.461804 5 C -0.102434 6 C 0.012605 7 C -0.121993 8 C -0.058000 9 H 0.044582 10 H 0.071815 11 C 0.547297 12 C -0.184967 13 C 0.855873 14 O -0.737673 15 C -0.144152 16 H 0.007844 17 H 0.026401 18 H 0.023184 19 H 0.010183 20 H 0.019236 21 O -0.669303 22 H 0.344012 23 H -0.074301 24 H 0.048068 25 O -0.719597 26 H 0.322313 27 H -0.001017 28 H -0.027945 29 H -0.029566 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.469390 2 O -0.927201 3 C 0.475014 4 C 0.461804 5 C -0.054365 6 C 0.012605 7 C -0.050178 8 C -0.013419 11 C 0.472997 12 C -0.155548 13 C 0.855873 14 O -0.737673 15 C -0.086722 21 O -0.325291 25 O -0.397284 Electronic spatial extent (au): = 4674.3834 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7196 Y= 1.0115 Z= 3.1109 Tot= 3.6956 Quadrupole moment (field-independent basis, Debye-Ang): XX= -74.5038 YY= -91.4784 ZZ= -90.2242 XY= 13.2231 XZ= 3.8104 YZ= -1.9707 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.8983 YY= -6.0762 ZZ= -4.8221 XY= 13.2231 XZ= 3.8104 YZ= -1.9707 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -111.4063 YYY= -2.9106 ZZZ= 0.7140 XYY= -0.8548 XXY= 13.0116 XXZ= 49.5487 XZZ= 5.8481 YZZ= 0.9646 YYZ= 6.3893 XYZ= 3.5312 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4608.2646 YYYY= -774.7442 ZZZZ= -346.3403 XXXY= 115.4900 XXXZ= 76.3951 YYYX= -7.9452 YYYZ= -0.3175 ZZZX= -11.0911 ZZZY= 0.1324 XXYY= -888.7170 XXZZ= -869.6896 YYZZ= -192.5271 XXYZ= -7.6166 YYXZ= -15.7154 ZZXY= -3.8530 N-N= 9.765069439912D+02 E-N=-3.656420608648D+03 KE= 7.258676972667D+02 Exact polarizability: 200.485 1.132 139.620 -8.110 -4.067 108.122 Approx polarizability: 253.768 -10.736 233.479 -19.417 -12.316 171.262 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 --- -5.4526 -2.4015 -1.4768 0.0005 0.0008 0.0009 Low frequencies --- 23.6873 47.0235 55.9530 Diagonal vibrational polarizability: 38.4989394 59.0582080 219.6570468 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 -- 23.6639 47.0221 55.9528 Red. masses -- 4.1506 4.2555 4.8157 Frc consts -- 0.0014 0.0055 0.0089 IR Inten -- 3.9223 1.8152 1.1924 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 0.00 -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 0.00 -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 8 -0.00 -0.06 0.02 0.03 -0.13 0.22 -0.03 0.27 -0.16 15 6 0.01 0.18 -0.19 -0.14 0.15 0.00 -0.08 -0.05 0.14 16 1 0.01 0.18 -0.18 -0.13 0.12 0.16 -0.06 0.07 0.02 17 1 -0.00 0.14 -0.34 -0.10 0.10 -0.21 -0.18 -0.00 0.41 18 1 0.03 0.32 -0.17 -0.26 0.35 -0.01 -0.01 -0.34 0.13 19 1 0.00 0.06 -0.11 -0.08 -0.02 -0.05 -0.10 0.01 -0.09 20 1 0.03 0.12 0.02 -0.11 -0.02 -0.05 -0.03 0.06 0.01 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 0.04 27 1 -0.05 0.01 -0.18 0.09 0.09 0.34 0.04 0.19 0.22 28 1 -0.05 0.06 -0.26 -0.05 0.02 0.28 -0.11 0.07 0.21 29 1 -0.11 -0.12 -0.19 0.21 0.11 0.20 0.11 0.19 0.13 4 5 6 A A A Frequencies -- 76.9891 83.1427 111.6366 Red. masses -- 3.0247 3.4896 1.1179 Frc consts -- 0.0106 0.0142 0.0082 IR Inten -- 1.9377 3.8163 0.1221 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 8 -0.01 -0.09 0.02 0.01 0.01 0.03 -0.00 0.06 -0.04 15 6 0.09 -0.15 0.05 -0.09 -0.03 0.10 -0.00 -0.01 0.02 16 1 0.06 -0.35 0.16 -0.10 -0.10 0.22 -0.05 -0.37 0.40 17 1 0.32 -0.12 0.01 0.01 -0.02 0.08 0.43 -0.04 -0.40 18 1 -0.03 -0.07 0.02 -0.23 -0.02 0.06 -0.36 0.45 -0.04 19 1 0.13 0.28 -0.35 -0.03 0.12 -0.29 -0.00 -0.03 0.05 20 1 -0.10 0.43 -0.01 -0.14 0.22 -0.08 0.02 -0.05 0.01 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 0.00 -0.10 0.14 0.08 0.14 -0.39 -0.01 0.00 0.01 29 1 0.11 0.03 0.08 -0.16 -0.31 -0.21 -0.01 0.03 0.01 7 8 9 A A A Frequencies -- 157.1975 178.5755 211.2116 Red. masses -- 3.5363 3.9618 5.0894 Frc consts -- 0.0515 0.0744 0.1338 IR Inten -- 2.0435 2.9892 7.0976 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 0.05 -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 8 -0.07 0.01 -0.03 -0.11 0.01 -0.04 0.31 0.05 0.00 15 6 0.11 -0.01 -0.05 -0.08 -0.00 -0.02 -0.07 0.06 0.09 16 1 0.09 -0.08 -0.11 -0.08 0.00 -0.01 -0.02 0.20 0.26 17 1 0.16 -0.02 -0.12 -0.09 -0.02 -0.08 -0.16 0.05 0.10 18 1 0.17 0.08 -0.03 -0.09 0.05 -0.02 -0.22 -0.01 0.04 19 1 0.01 -0.06 0.25 -0.10 -0.11 0.13 0.12 -0.11 -0.07 20 1 0.06 -0.13 0.10 -0.05 -0.17 0.01 0.17 -0.11 -0.11 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 -0.04 -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 -0.17 0.20 -0.27 0.43 -0.25 0.07 -0.12 0.03 -0.10 29 1 0.16 -0.40 -0.16 0.26 -0.06 0.04 0.18 -0.22 -0.08 10 11 12 A A A Frequencies -- 235.0224 236.2469 255.1867 Red. masses -- 4.0567 1.3220 4.4227 Frc consts -- 0.1320 0.0435 0.1697 IR Inten -- 1.6590 0.4688 1.6240 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 8 -0.10 -0.04 0.00 -0.00 -0.00 0.00 0.09 0.02 0.03 15 6 -0.08 -0.02 -0.00 -0.00 -0.00 0.00 0.11 0.01 0.01 16 1 -0.08 -0.02 0.01 -0.00 -0.00 0.00 0.10 -0.04 -0.04 17 1 -0.07 -0.01 0.03 -0.00 -0.00 0.00 0.14 0.01 0.02 18 1 -0.10 -0.05 -0.01 -0.00 -0.00 -0.00 0.15 0.01 0.02 19 1 -0.04 0.12 -0.20 -0.00 0.00 -0.01 0.05 0.03 -0.00 20 1 -0.11 0.22 0.00 -0.00 0.01 0.00 0.07 0.05 0.03 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 0.00 -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 0.31 -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 0.30 0.11 0.15 0.54 -0.08 -0.39 -0.10 28 1 -0.05 0.03 -0.12 -0.43 0.20 -0.25 0.30 -0.21 0.10 29 1 0.32 -0.23 -0.12 0.35 -0.36 -0.24 -0.01 -0.03 0.11 13 14 15 A A A Frequencies -- 320.0444 343.2895 353.7623 Red. masses -- 4.6741 4.3816 4.2500 Frc consts -- 0.2821 0.3042 0.3134 IR Inten -- 3.3180 0.4987 1.2884 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 0.03 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 8 0.03 -0.08 -0.10 -0.04 0.07 0.08 -0.03 -0.01 -0.02 15 6 -0.21 -0.05 -0.04 0.19 0.01 -0.01 -0.05 0.00 0.00 16 1 -0.16 0.12 0.13 0.13 -0.16 -0.22 -0.03 0.05 0.05 17 1 -0.35 -0.08 -0.07 0.31 0.03 -0.01 -0.09 -0.01 -0.01 18 1 -0.36 -0.08 -0.08 0.38 0.08 0.06 -0.09 -0.00 -0.01 19 1 0.07 -0.10 0.20 -0.17 -0.08 -0.00 0.02 -0.02 0.09 20 1 0.06 -0.25 -0.08 -0.09 -0.08 -0.03 0.00 -0.09 -0.04 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 -0.07 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 -0.08 -0.01 -0.01 -0.25 -0.00 -0.03 -0.41 -0.06 0.09 29 1 0.03 -0.05 -0.02 0.09 -0.10 -0.07 -0.40 -0.06 0.10 16 17 18 A A A Frequencies -- 412.0351 425.8322 454.0703 Red. masses -- 4.5251 1.1758 1.9195 Frc consts -- 0.4526 0.1256 0.2332 IR Inten -- 7.9240 84.3479 4.6059 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 8 0.10 -0.02 -0.01 0.02 -0.00 0.00 -0.01 0.02 -0.06 15 6 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.04 0.02 -0.00 16 1 -0.00 0.02 0.06 0.00 -0.01 0.00 0.00 0.21 0.00 17 1 -0.03 -0.01 0.02 0.01 0.00 0.01 -0.23 -0.06 -0.18 18 1 -0.08 -0.05 -0.03 -0.00 -0.01 -0.00 0.01 0.14 0.03 19 1 0.06 -0.02 0.29 -0.00 -0.02 0.07 0.24 0.19 -0.39 20 1 0.12 -0.19 -0.06 0.02 -0.06 -0.03 -0.19 0.47 0.26 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 -0.00 0.02 -0.03 0.01 0.01 -0.02 -0.04 -0.02 0.01 29 1 0.19 0.03 -0.07 0.03 -0.01 -0.02 -0.00 -0.00 0.00 19 20 21 A A A Frequencies -- 467.0415 502.9354 509.9218 Red. masses -- 2.5317 4.3449 4.1467 Frc consts -- 0.3254 0.6475 0.6353 IR Inten -- 1.1789 22.9437 3.6874 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 8 0.03 0.03 -0.04 0.15 0.12 0.04 -0.06 -0.10 -0.01 15 6 -0.02 0.00 -0.01 0.03 -0.06 -0.08 -0.01 0.04 0.05 16 1 0.01 0.13 -0.04 -0.01 -0.10 -0.37 0.00 0.01 0.29 17 1 -0.16 -0.05 -0.15 -0.01 -0.11 -0.26 0.08 0.10 0.26 18 1 0.04 0.12 0.02 0.32 0.16 0.03 -0.27 -0.19 -0.05 19 1 0.17 0.12 -0.19 0.01 -0.01 -0.09 -0.02 0.03 0.03 20 1 -0.16 0.25 0.14 -0.33 -0.01 -0.06 0.33 0.10 0.14 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 -0.01 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 0.02 0.03 -0.03 -0.16 -0.01 0.04 -0.23 -0.04 0.04 29 1 0.04 -0.02 -0.02 -0.17 -0.01 0.05 -0.19 -0.04 0.05 22 23 24 A A A Frequencies -- 580.2964 587.1045 602.7683 Red. masses -- 1.1107 3.9061 3.8379 Frc consts -- 0.2204 0.7933 0.8216 IR Inten -- 117.5307 13.5434 16.4467 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 0.06 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 8 -0.01 0.01 -0.03 0.14 0.04 0.06 -0.04 0.01 -0.02 15 6 0.01 0.01 0.01 -0.07 -0.10 -0.11 0.02 0.02 0.03 16 1 0.02 0.05 0.04 -0.12 -0.32 -0.20 0.04 0.13 0.00 17 1 -0.03 -0.00 -0.01 0.15 -0.02 0.05 -0.10 -0.03 -0.11 18 1 -0.01 0.02 0.01 -0.04 -0.20 -0.11 0.07 0.13 0.06 19 1 0.04 -0.00 -0.04 -0.08 0.04 -0.13 0.04 -0.03 0.16 20 1 -0.03 0.03 0.01 0.04 0.20 0.20 -0.09 -0.21 -0.20 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 -0.18 -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 -0.22 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 -0.12 -0.06 0.04 -0.13 -0.08 0.05 29 1 0.01 0.01 -0.00 -0.11 -0.06 0.04 -0.14 -0.08 0.06 25 26 27 A A A Frequencies -- 626.3109 643.3005 739.6945 Red. masses -- 5.1680 3.6945 3.3629 Frc consts -- 1.1944 0.9008 1.0841 IR Inten -- 8.9832 4.3209 0.2303 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 8 0.12 0.06 0.09 -0.04 0.03 0.01 0.01 -0.00 -0.00 15 6 -0.11 -0.13 -0.15 0.00 -0.00 0.01 -0.00 -0.01 -0.01 16 1 -0.18 -0.36 -0.29 -0.00 0.01 -0.09 -0.00 -0.00 0.02 17 1 0.08 -0.07 -0.02 -0.03 -0.03 -0.09 -0.01 -0.00 0.01 18 1 -0.03 -0.19 -0.13 0.12 0.10 0.06 -0.04 -0.03 -0.03 19 1 -0.08 0.04 -0.03 -0.03 -0.08 0.01 0.01 0.03 0.03 20 1 -0.00 0.10 0.12 -0.07 -0.16 -0.19 -0.01 0.02 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 0.02 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 0.03 -0.03 -0.01 -0.01 0.01 -0.03 -0.01 0.01 29 1 0.11 0.03 -0.03 0.02 0.01 -0.01 -0.00 0.02 -0.00 28 29 30 A A A Frequencies -- 753.0602 776.3667 814.2442 Red. masses -- 4.1264 5.3471 1.5225 Frc consts -- 1.3787 1.8989 0.5947 IR Inten -- 2.4160 33.2999 43.8006 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 8 -0.02 0.06 0.07 0.01 -0.03 -0.03 -0.02 0.02 0.02 15 6 -0.11 -0.12 -0.09 0.04 0.05 0.03 -0.02 -0.02 0.00 16 1 -0.13 -0.14 -0.24 0.05 0.04 0.10 -0.03 -0.01 -0.09 17 1 -0.13 -0.14 -0.19 0.08 0.07 0.11 -0.05 -0.05 -0.09 18 1 -0.00 -0.01 -0.05 -0.01 -0.02 0.01 0.07 0.07 0.04 19 1 0.07 0.02 0.18 -0.04 -0.01 -0.12 0.03 -0.02 0.05 20 1 0.17 -0.10 -0.10 -0.11 0.06 0.06 0.15 -0.05 -0.06 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 -0.05 0.02 0.00 -0.10 0.02 0.01 -0.01 0.00 -0.01 29 1 -0.06 0.02 0.01 -0.10 0.02 0.02 0.00 -0.01 -0.01 31 32 33 A A A Frequencies -- 832.2979 856.3009 892.3212 Red. masses -- 2.0663 2.4466 1.6929 Frc consts -- 0.8433 1.0570 0.7942 IR Inten -- 11.6104 3.2486 17.3215 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 -0.02 -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 8 0.01 0.02 0.00 -0.07 0.04 0.05 0.02 -0.01 -0.02 15 6 -0.02 -0.09 -0.00 -0.07 -0.00 0.01 0.02 0.01 0.00 16 1 0.04 0.20 -0.04 -0.13 -0.21 -0.26 0.04 0.06 0.07 17 1 -0.32 -0.21 -0.33 0.10 0.01 -0.03 -0.02 0.00 0.01 18 1 0.03 0.19 0.04 0.19 0.06 0.09 -0.04 -0.01 -0.01 19 1 -0.11 0.07 0.51 0.31 -0.06 -0.20 -0.13 -0.00 0.02 20 1 0.33 -0.20 -0.13 0.34 0.10 0.04 -0.15 -0.05 -0.05 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 -- 933.0465 945.4923 973.2846 Red. masses -- 2.2129 1.4774 2.3295 Frc consts -- 1.1350 0.7782 1.3002 IR Inten -- 13.0890 2.8394 14.9254 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 8 0.02 -0.03 -0.02 -0.01 0.01 0.01 0.05 -0.06 -0.07 15 6 0.02 -0.01 0.09 0.00 0.00 -0.05 -0.04 0.09 0.14 16 1 0.03 0.12 -0.11 0.00 -0.03 0.08 -0.13 -0.18 -0.32 17 1 -0.10 -0.10 -0.21 0.03 0.04 0.10 0.27 0.11 0.01 18 1 0.24 0.29 0.19 -0.13 -0.14 -0.10 0.47 0.26 0.31 19 1 -0.32 -0.09 -0.05 0.09 0.03 0.02 0.02 0.04 0.11 20 1 0.21 -0.06 -0.06 -0.15 0.00 -0.01 0.10 -0.04 -0.03 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 -0.03 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 -0.13 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 -0.01 -0.01 0.01 -0.02 -0.01 0.01 29 1 0.02 0.02 -0.01 -0.00 -0.00 0.00 -0.02 -0.01 0.01 37 38 39 A A A Frequencies -- 981.7489 1052.2135 1077.1888 Red. masses -- 1.9962 6.9494 2.8740 Frc consts -- 1.1336 4.5332 1.9648 IR Inten -- 4.6875 47.7244 5.5439 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 -0.00 -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 0.21 -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 8 0.02 -0.01 -0.03 -0.00 -0.00 0.01 -0.02 0.04 -0.00 15 6 -0.05 0.10 0.01 0.01 -0.02 0.01 0.02 0.07 -0.09 16 1 -0.15 -0.30 -0.13 0.02 0.05 -0.01 0.01 -0.13 0.20 17 1 0.34 0.21 0.25 -0.05 -0.04 -0.06 0.13 0.16 0.29 18 1 0.14 -0.12 0.05 0.01 0.05 0.02 -0.20 -0.33 -0.19 19 1 0.45 0.16 0.32 -0.04 -0.02 -0.09 -0.15 -0.06 0.10 20 1 -0.05 -0.02 -0.00 -0.01 0.02 0.01 -0.26 -0.30 -0.45 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 -0.12 -0.20 0.06 0.00 0.00 -0.00 29 1 0.02 0.01 -0.01 -0.11 -0.18 0.10 0.00 0.00 -0.00 40 41 42 A A A Frequencies -- 1098.8912 1148.0813 1166.9299 Red. masses -- 3.4416 1.9368 1.7337 Frc consts -- 2.4486 1.5041 1.3910 IR Inten -- 46.7649 64.9860 2.0369 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 8 -0.02 -0.00 0.04 0.00 -0.01 -0.02 -0.00 -0.01 -0.01 15 6 0.04 -0.07 0.04 -0.02 0.02 -0.01 -0.02 0.01 -0.00 16 1 0.09 0.22 -0.01 -0.05 -0.09 -0.04 -0.04 -0.07 -0.06 17 1 -0.20 -0.16 -0.22 0.06 0.04 0.03 0.04 0.01 -0.00 18 1 0.00 0.20 0.05 0.03 -0.04 0.00 0.03 -0.02 0.01 19 1 0.17 -0.02 -0.24 -0.16 -0.03 0.00 -0.14 -0.03 -0.03 20 1 -0.14 0.11 0.08 0.06 -0.01 0.00 -0.01 -0.01 -0.01 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 0.03 0.04 -0.01 0.02 0.03 -0.00 0.08 0.01 0.01 29 1 0.02 0.04 -0.02 0.01 0.03 -0.02 0.09 0.02 -0.04 43 44 45 A A A Frequencies -- 1172.5805 1183.1012 1197.5073 Red. masses -- 1.2686 2.0668 1.4729 Frc consts -- 1.0277 1.7045 1.2445 IR Inten -- 0.7007 71.0714 17.2490 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 -0.00 -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 8 0.00 0.00 0.00 -0.02 -0.04 -0.04 0.00 -0.00 -0.00 15 6 0.00 -0.00 -0.00 -0.13 -0.01 0.02 -0.01 0.00 -0.00 16 1 0.00 0.00 0.00 -0.24 -0.32 -0.45 -0.01 -0.02 -0.01 17 1 -0.00 -0.00 0.00 0.13 -0.02 -0.17 0.01 0.01 0.00 18 1 -0.00 0.00 -0.00 0.16 -0.02 0.10 0.00 -0.01 -0.00 19 1 0.00 0.00 0.00 -0.36 -0.08 -0.15 -0.05 -0.01 -0.01 20 1 0.00 0.00 0.00 -0.45 -0.06 -0.11 0.03 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 -0.29 -0.46 0.39 -0.01 -0.00 0.00 -0.36 -0.10 0.02 29 1 0.36 0.56 -0.05 -0.00 0.00 0.00 -0.32 -0.05 0.16 46 47 48 A A A Frequencies -- 1224.2202 1231.1025 1244.5962 Red. masses -- 1.3685 1.4452 1.5832 Frc consts -- 1.2084 1.2905 1.4449 IR Inten -- 15.5230 61.5582 132.0196 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 8 0.00 0.00 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.00 15 6 -0.02 0.03 -0.03 -0.00 0.00 -0.00 0.00 -0.01 0.01 16 1 -0.05 -0.13 0.03 -0.01 -0.02 -0.00 0.01 0.04 -0.03 17 1 0.05 0.06 0.08 0.01 0.01 0.01 -0.02 -0.02 -0.03 18 1 0.00 -0.13 -0.04 0.00 -0.02 -0.01 -0.01 0.04 0.01 19 1 -0.43 -0.10 -0.13 -0.07 -0.02 -0.02 0.21 0.05 0.08 20 1 0.60 0.16 0.22 0.09 0.03 0.03 -0.25 -0.09 -0.14 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 0.00 0.25 0.04 -0.01 -0.05 -0.01 0.02 29 1 -0.02 0.00 0.01 0.23 0.01 -0.10 -0.05 -0.01 0.01 49 50 51 A A A Frequencies -- 1270.7228 1292.6058 1325.2222 Red. masses -- 1.6659 4.0511 1.6177 Frc consts -- 1.5849 3.9880 1.6739 IR Inten -- 95.8739 257.7672 24.9481 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 8 0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 15 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 16 1 -0.00 0.01 -0.02 0.00 -0.00 0.02 -0.00 -0.00 -0.01 17 1 -0.00 -0.01 -0.02 0.00 0.01 0.02 -0.00 -0.00 -0.00 18 1 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 19 1 0.11 0.03 0.05 -0.14 -0.04 -0.05 0.02 0.00 0.00 20 1 -0.11 -0.05 -0.08 0.04 0.03 0.04 -0.02 -0.01 -0.01 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 -0.04 0.10 0.01 -0.01 0.11 0.01 0.01 29 1 0.11 0.03 -0.02 0.10 0.00 -0.03 0.10 -0.01 -0.05 52 53 54 A A A Frequencies -- 1339.5970 1367.2716 1384.5352 Red. masses -- 1.5437 1.3289 2.6377 Frc consts -- 1.6321 1.4638 2.9790 IR Inten -- 25.7611 11.3274 80.0272 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 8 -0.03 0.00 0.01 0.01 -0.00 -0.01 -0.00 0.00 0.00 15 6 -0.01 0.01 0.01 -0.00 -0.02 -0.01 0.00 0.00 0.01 16 1 -0.05 -0.10 -0.15 0.03 0.09 0.04 -0.00 -0.01 -0.03 17 1 -0.03 -0.05 -0.17 0.04 0.03 0.11 -0.01 -0.01 -0.03 18 1 -0.06 -0.14 -0.03 0.03 0.12 0.02 -0.03 -0.02 -0.01 19 1 0.60 0.16 0.26 -0.16 -0.02 -0.08 0.01 0.01 0.05 20 1 0.16 0.01 0.01 -0.35 -0.17 -0.23 -0.11 -0.03 -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 0.01 -0.02 -0.00 0.00 0.13 0.04 -0.04 29 1 -0.01 -0.01 0.00 -0.02 -0.00 0.01 0.13 0.04 -0.03 55 56 57 A A A Frequencies -- 1390.3915 1428.9191 1442.8996 Red. masses -- 1.3607 1.2071 1.3796 Frc consts -- 1.5498 1.4521 1.6923 IR Inten -- 43.3702 35.6830 42.9282 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 0.13 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 8 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.01 15 6 -0.09 -0.10 -0.09 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 16 1 0.06 0.39 0.26 0.01 0.01 0.05 0.01 0.04 0.04 17 1 0.37 0.13 0.48 -0.01 -0.01 -0.01 0.03 -0.01 -0.05 18 1 0.32 0.47 0.12 0.03 -0.01 0.01 0.04 -0.05 0.01 19 1 0.11 0.03 0.04 -0.28 -0.22 0.51 0.05 -0.08 0.49 20 1 0.08 0.02 0.03 -0.31 0.50 0.19 -0.10 0.38 0.18 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 0.01 0.00 0.00 -0.01 29 1 0.01 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.01 0.00 58 59 60 A A A Frequencies -- 1463.5503 1476.0364 1476.6635 Red. masses -- 1.0584 1.2969 1.0621 Frc consts -- 1.3357 1.6648 1.3645 IR Inten -- 17.5649 21.1473 17.2775 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 0.01 -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 -0.00 -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 0.02 -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 8 0.01 -0.01 -0.02 -0.00 0.00 0.00 -0.00 -0.00 0.00 15 6 0.05 -0.00 -0.01 -0.00 0.01 -0.01 -0.01 0.03 -0.04 16 1 -0.07 -0.42 -0.19 -0.01 -0.09 0.15 -0.04 -0.38 0.58 17 1 -0.47 0.04 0.48 -0.09 -0.01 -0.03 -0.37 -0.05 -0.09 18 1 -0.23 0.52 -0.02 0.14 -0.03 0.03 0.54 -0.08 0.13 19 1 0.03 0.00 0.06 -0.00 0.00 -0.02 0.05 0.02 -0.03 20 1 0.00 0.04 0.02 -0.01 -0.01 -0.01 -0.04 -0.04 -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 -0.10 0.04 28 1 0.00 0.00 -0.00 0.34 0.24 -0.33 -0.07 -0.05 0.07 29 1 0.00 0.00 0.00 0.39 0.34 0.01 -0.08 -0.07 -0.00 61 62 63 A A A Frequencies -- 1489.0563 1491.5510 1506.6349 Red. masses -- 2.3116 1.0483 1.0842 Frc consts -- 3.0199 1.3741 1.4500 IR Inten -- 24.9224 9.1368 20.9088 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 0.02 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 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 15 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 16 1 -0.00 -0.02 0.01 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 1 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 19 1 0.03 0.01 0.06 -0.00 -0.00 -0.00 0.01 0.00 0.01 20 1 -0.01 0.02 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 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 -0.01 -0.00 -0.03 0.02 0.00 24 1 -0.03 -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 -0.06 0.13 0.18 0.68 -0.10 -0.32 0.13 28 1 0.37 0.01 -0.02 0.47 -0.02 -0.01 -0.29 0.36 -0.45 29 1 0.26 -0.01 -0.09 -0.48 0.04 0.15 -0.16 0.58 0.26 64 65 66 A A A Frequencies -- 1545.6372 1628.3876 1661.4029 Red. masses -- 2.9122 6.9867 5.9816 Frc consts -- 4.0991 10.9154 9.7279 IR Inten -- 193.5442 35.7245 3.8841 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 8 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 17 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 18 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 19 1 -0.01 -0.00 -0.03 -0.01 -0.00 -0.01 0.00 -0.00 -0.00 20 1 0.01 -0.01 -0.01 0.00 0.00 -0.00 0.01 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 0.09 0.10 -0.13 -0.00 0.01 0.00 -0.03 -0.02 0.04 29 1 0.11 0.14 0.01 -0.01 0.00 -0.01 -0.04 -0.03 -0.01 67 68 69 A A A Frequencies -- 1754.5270 2975.3340 3011.7904 Red. masses -- 9.5274 1.0827 1.0335 Frc consts -- 17.2800 5.6473 5.5233 IR Inten -- 169.6332 29.2160 53.6824 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 8 0.20 -0.25 -0.32 -0.00 0.00 0.00 0.00 -0.00 -0.00 15 6 0.01 -0.02 -0.03 -0.00 0.00 -0.00 0.00 -0.00 -0.00 16 1 0.06 0.19 0.19 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 1 -0.03 -0.23 -0.06 -0.00 -0.00 0.00 -0.00 -0.00 0.00 19 1 0.23 0.07 -0.11 -0.01 0.01 0.00 0.00 -0.01 -0.00 20 1 0.13 -0.09 -0.02 0.04 0.09 -0.13 0.00 0.01 -0.01 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 0.00 -0.50 -0.43 29 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.21 -0.19 0.61 70 71 72 A A A Frequencies -- 3015.2747 3029.0099 3056.2647 Red. masses -- 1.0622 1.0396 1.0956 Frc consts -- 5.6898 5.6197 6.0298 IR Inten -- 7.6640 3.0442 7.9189 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 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 15 6 0.00 0.01 0.01 -0.01 -0.04 -0.03 -0.00 0.00 -0.01 16 1 -0.08 0.02 0.01 0.37 -0.09 -0.04 0.04 -0.01 -0.01 17 1 0.02 -0.15 0.04 -0.11 0.68 -0.18 0.01 -0.03 0.01 18 1 0.04 0.02 -0.14 -0.16 -0.07 0.51 -0.03 -0.01 0.10 19 1 -0.13 0.43 0.06 -0.02 0.05 0.01 -0.27 0.83 0.15 20 1 -0.17 -0.44 0.70 -0.04 -0.11 0.18 0.09 0.21 -0.37 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 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 29 1 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 73 74 75 A A A Frequencies -- 3070.7802 3083.4318 3132.4076 Red. masses -- 1.1066 1.0974 1.1004 Frc consts -- 6.1481 6.1472 6.3614 IR Inten -- 29.9083 6.8427 19.3214 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 8 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 15 6 -0.00 -0.00 0.00 -0.00 0.06 -0.07 -0.00 0.00 0.00 16 1 0.00 -0.00 -0.00 0.13 -0.02 -0.03 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 1 0.00 0.00 -0.00 -0.22 -0.07 0.70 0.00 0.00 -0.00 19 1 -0.00 0.00 0.00 0.03 -0.08 -0.02 0.00 -0.00 -0.00 20 1 0.00 -0.00 -0.00 -0.01 -0.03 0.05 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 -0.02 0.55 0.45 -0.00 0.00 0.00 -0.01 -0.16 -0.15 29 1 0.23 -0.22 0.62 0.00 -0.00 0.00 0.05 -0.05 0.19 76 77 78 A A A Frequencies -- 3137.0082 3164.8161 3192.2242 Red. masses -- 1.1025 1.0899 1.0876 Frc consts -- 6.3921 6.4318 6.5297 IR Inten -- 10.2762 5.9603 6.0184 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 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 15 6 -0.08 0.03 0.03 0.00 -0.00 0.00 0.00 -0.00 -0.00 16 1 0.89 -0.19 -0.08 -0.00 0.00 0.00 -0.00 0.00 0.00 17 1 0.02 -0.20 0.06 -0.00 0.00 -0.00 -0.00 0.00 -0.00 18 1 0.09 0.05 -0.33 0.00 -0.00 0.00 -0.00 -0.00 0.00 19 1 0.00 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 20 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 21 8 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 22 1 0.00 -0.00 -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 -0.00 0.02 0.01 29 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.02 79 80 81 A A A Frequencies -- 3209.4208 3737.8780 3776.0706 Red. masses -- 1.0926 1.0655 1.0650 Frc consts -- 6.6307 8.7713 8.9474 IR Inten -- 2.5600 161.5663 106.6392 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 8 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 15 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 17 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 18 1 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 19 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 20 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 21 8 0.00 0.00 -0.00 -0.06 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 0.01 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 29 1 -0.00 0.00 -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 8 and mass 15.99491 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 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 -- 1235.136408 7193.027089 7796.342542 X 0.999834 0.017940 0.003328 Y -0.017938 0.999839 -0.000529 Z -0.003337 0.000469 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): 1.46117 0.25090 0.23149 Zero-point vibrational energy 616807.5 (Joules/Mol) 147.42052 (Kcal/Mol) Warning -- explicit consideration of 24 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 34.05 67.65 80.50 110.77 119.62 (Kelvin) 160.62 226.17 256.93 303.89 338.14 339.91 367.16 460.47 493.92 508.99 592.83 612.68 653.31 671.97 723.61 733.66 834.92 844.71 867.25 901.12 925.57 1064.26 1083.49 1117.02 1171.52 1197.49 1232.03 1283.85 1342.45 1360.35 1400.34 1412.52 1513.90 1549.83 1581.06 1651.83 1678.95 1687.08 1702.22 1722.95 1761.38 1771.28 1790.70 1828.29 1859.77 1906.70 1927.38 1967.20 1992.04 2000.46 2055.90 2076.01 2105.72 2123.69 2124.59 2142.42 2146.01 2167.71 2223.83 2342.89 2390.39 2524.37 4280.84 4333.29 4338.31 4358.07 4397.28 4418.17 4436.37 4506.84 4513.46 4553.46 4592.90 4617.64 5377.97 5432.92 Zero-point correction= 0.234930 (Hartree/Particle) Thermal correction to Energy= 0.250329 Thermal correction to Enthalpy= 0.251273 Thermal correction to Gibbs Free Energy= 0.190987 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= -728.525926 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 157.084 57.071 126.883 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 52.348 Vibration 1 0.593 1.985 6.300 Vibration 2 0.595 1.979 4.939 Vibration 3 0.596 1.975 4.595 Vibration 4 0.599 1.965 3.966 Vibration 5 0.600 1.961 3.815 Vibration 6 0.607 1.940 3.240 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 0.141998D-87 -87.847719 -202.276848 Total V=0 0.163034D+21 20.212278 46.540491 Vib (Bot) 0.398215-102 -102.399883 -235.784444 Vib (Bot) 1 0.875223D+01 0.942119 2.169308 Vib (Bot) 2 0.439752D+01 0.643208 1.481040 Vib (Bot) 3 0.369233D+01 0.567301 1.306259 Vib (Bot) 4 0.267619D+01 0.427517 0.984395 Vib (Bot) 5 0.247576D+01 0.393708 0.906547 Vib (Bot) 6 0.183398D+01 0.263395 0.606490 Vib (Bot) 7 0.128716D+01 0.109632 0.252437 Vib (Bot) 8 0.112529D+01 0.051264 0.118039 Vib (Bot) 9 0.939907D+00 -0.026915 -0.061974 Vib (Bot) 10 0.836182D+00 -0.077699 -0.178909 Vib (Bot) 11 0.831392D+00 -0.080194 -0.184654 Vib (Bot) 12 0.762923D+00 -0.117519 -0.270599 Vib (Bot) 13 0.587347D+00 -0.231105 -0.532139 Vib (Bot) 14 0.539770D+00 -0.267791 -0.616612 Vib (Bot) 15 0.520257D+00 -0.283782 -0.653433 Vib (Bot) 16 0.428731D+00 -0.367815 -0.846926 Vib (Bot) 17 0.410499D+00 -0.386688 -0.890383 Vib (Bot) 18 0.376416D+00 -0.424332 -0.977061 Vib (Bot) 19 0.362053D+00 -0.441228 -1.015965 Vib (Bot) 20 0.325935D+00 -0.486869 -1.121058 Vib (Bot) 21 0.319461D+00 -0.495582 -1.141121 Vib (Bot) 22 0.262515D+00 -0.580846 -1.337446 Vib (Bot) 23 0.257699D+00 -0.588887 -1.355963 Vib (Bot) 24 0.247017D+00 -0.607273 -1.398297 Vib (V=0) 0.457209D+06 5.660115 13.032896 Vib (V=0) 1 0.926650D+01 0.966916 2.226406 Vib (V=0) 2 0.492585D+01 0.692481 1.594497 Vib (V=0) 3 0.422603D+01 0.625933 1.441264 Vib (V=0) 4 0.322250D+01 0.508193 1.170158 Vib (V=0) 5 0.302574D+01 0.480832 1.107157 Vib (V=0) 6 0.240092D+01 0.380378 0.875852 Vib (V=0) 7 0.188086D+01 0.274357 0.631730 Vib (V=0) 8 0.173137D+01 0.238390 0.548913 Vib (V=0) 9 0.156462D+01 0.194410 0.447646 Vib (V=0) 10 0.147427D+01 0.168577 0.388162 Vib (V=0) 11 0.147016D+01 0.167365 0.385372 Vib (V=0) 12 0.141217D+01 0.149886 0.345126 Vib (V=0) 13 0.127135D+01 0.104264 0.240077 Vib (V=0) 14 0.123577D+01 0.091936 0.211691 Vib (V=0) 15 0.122157D+01 0.086919 0.200139 Vib (V=0) 16 0.115864D+01 0.063950 0.147249 Vib (V=0) 17 0.114692D+01 0.059534 0.137083 Vib (V=0) 18 0.112585D+01 0.051481 0.118539 Vib (V=0) 19 0.111732D+01 0.048177 0.110932 Vib (V=0) 20 0.109685D+01 0.040148 0.092445 Vib (V=0) 21 0.109334D+01 0.038756 0.089239 Vib (V=0) 22 0.106472D+01 0.027237 0.062716 Vib (V=0) 23 0.106250D+01 0.026330 0.060627 Vib (V=0) 24 0.105769D+01 0.024358 0.056087 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.119690D+09 8.078060 18.600419 Rotational 0.297923D+07 6.474104 14.907176 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002149 0.000000577 0.000000687 2 8 0.000000310 0.000001288 -0.000001102 3 6 0.000001828 -0.000000843 -0.000002943 4 6 -0.000002526 0.000000727 0.000001870 5 6 -0.000001892 -0.000000355 0.000001557 6 6 -0.000001035 0.000000969 -0.000003825 7 6 0.000000240 0.000001405 0.000002222 8 6 -0.000003713 -0.000000375 -0.000000666 9 1 -0.000000335 0.000000818 -0.000001115 10 1 -0.000000067 0.000000472 0.000000092 11 6 0.000002587 -0.000004768 -0.000000147 12 6 -0.000000854 0.000004266 0.000000855 13 6 -0.000001062 -0.000003813 -0.000002330 14 8 -0.000000209 0.000000704 0.000000651 15 6 -0.000000882 -0.000000489 0.000000580 16 1 0.000000181 -0.000001066 0.000000214 17 1 0.000000160 -0.000000276 -0.000000050 18 1 0.000000628 0.000000101 -0.000000415 19 1 0.000000577 -0.000002180 0.000000302 20 1 0.000000256 -0.000000826 0.000000198 21 8 -0.000002592 -0.000000560 0.000003300 22 1 -0.000000345 0.000001376 0.000000509 23 1 0.000000388 0.000002472 0.000000104 24 1 0.000000032 -0.000000509 0.000000119 25 8 0.000001685 -0.000000986 0.000000974 26 1 0.000002728 -0.000000079 -0.000001182 27 1 0.000000378 0.000000472 -0.000000219 28 1 0.000000528 0.000000807 -0.000000016 29 1 0.000000858 0.000000667 -0.000000224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004768 RMS 0.000001521 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006410 RMS 0.000001274 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 0.01543 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 --- 0.05108 0.05304 0.05548 0.06321 0.07341 Eigenvalues --- 0.07737 0.08632 0.08661 0.10921 0.11209 Eigenvalues --- 0.11268 0.12065 0.12164 0.12782 0.12960 Eigenvalues --- 0.13246 0.16907 0.17164 0.18027 0.18249 Eigenvalues --- 0.18386 0.18444 0.18852 0.19212 0.19522 Eigenvalues --- 0.20096 0.20701 0.21738 0.22337 0.22575 Eigenvalues --- 0.23072 0.26902 0.28261 0.29542 0.30339 Eigenvalues --- 0.30898 0.32398 0.32518 0.32656 0.32786 Eigenvalues --- 0.33114 0.33286 0.33783 0.34233 0.34696 Eigenvalues --- 0.35289 0.35678 0.36470 0.37027 0.37572 Eigenvalues --- 0.39068 0.40223 0.41007 0.44106 0.45774 Eigenvalues --- 0.47209 0.48123 0.50728 0.51773 0.52168 Eigenvalues --- 0.81043 Angle between quadratic step and forces= 75.68 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00005039 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 0.00000 -0.00000 -0.00000 2.68574 R2 2.05572 -0.00000 0.00000 -0.00000 -0.00000 2.05572 R3 2.06669 0.00000 0.00000 0.00000 0.00000 2.06670 R4 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 R5 2.59634 -0.00000 0.00000 -0.00000 -0.00000 2.59634 R6 2.65282 0.00000 0.00000 0.00001 0.00001 2.65283 R7 2.61982 -0.00000 0.00000 -0.00001 -0.00001 2.61981 R8 2.61385 -0.00000 0.00000 -0.00000 -0.00000 2.61384 R9 2.57879 -0.00000 0.00000 -0.00001 -0.00001 2.57878 R10 2.64140 0.00000 0.00000 0.00000 0.00000 2.64140 R11 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R12 2.62420 -0.00000 0.00000 -0.00000 -0.00000 2.62419 R13 2.86138 0.00000 0.00000 0.00001 0.00001 2.86139 R14 2.63921 0.00000 0.00000 0.00000 0.00000 2.63922 R15 2.04279 -0.00000 0.00000 -0.00000 -0.00000 2.04279 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.90844 0.00000 0.00000 -0.00001 -0.00001 2.90843 R18 2.68456 -0.00000 0.00000 -0.00001 -0.00001 2.68456 R19 2.07596 0.00000 0.00000 0.00000 0.00000 2.07597 R20 2.86921 -0.00000 0.00000 -0.00000 -0.00000 2.86921 R21 2.06854 0.00000 0.00000 0.00000 0.00000 2.06854 R22 2.07368 0.00000 0.00000 0.00000 0.00000 2.07368 R23 2.29819 0.00000 0.00000 0.00000 0.00000 2.29819 R24 2.85501 0.00000 0.00000 0.00000 0.00000 2.85502 R25 2.05672 0.00000 0.00000 0.00000 0.00000 2.05672 R26 2.06843 -0.00000 0.00000 -0.00000 -0.00000 2.06843 R27 2.06532 -0.00000 0.00000 -0.00000 -0.00000 2.06532 R28 1.83078 -0.00000 0.00000 -0.00000 -0.00000 1.83078 R29 1.82811 -0.00000 0.00000 -0.00000 -0.00000 1.82810 A1 1.85153 -0.00000 0.00000 0.00000 0.00000 1.85153 A2 1.93858 0.00000 0.00000 0.00000 0.00000 1.93858 A3 1.93880 -0.00000 0.00000 -0.00000 -0.00000 1.93880 A4 1.91131 0.00000 0.00000 0.00000 0.00000 1.91131 A5 1.91053 0.00000 0.00000 0.00000 0.00000 1.91054 A6 1.91207 -0.00000 0.00000 -0.00000 -0.00000 1.91207 A7 2.06187 -0.00001 0.00000 -0.00002 -0.00002 2.06185 A8 1.99279 0.00000 0.00000 0.00001 0.00001 1.99280 A9 2.20204 -0.00001 0.00000 -0.00001 -0.00001 2.20202 A10 2.08833 0.00000 0.00000 0.00000 0.00000 2.08833 A11 2.09209 -0.00000 0.00000 -0.00000 -0.00000 2.09209 A12 2.10044 0.00000 0.00000 0.00000 0.00000 2.10045 A13 2.09062 -0.00000 0.00000 -0.00000 -0.00000 2.09062 A14 2.10756 -0.00000 0.00000 -0.00000 -0.00000 2.10755 A15 2.06022 0.00000 0.00000 0.00000 0.00000 2.06023 A16 2.11532 0.00000 0.00000 -0.00000 -0.00000 2.11532 A17 2.07874 0.00000 0.00000 0.00000 0.00000 2.07874 A18 2.08512 -0.00000 0.00000 -0.00001 -0.00001 2.08512 A19 2.11906 0.00000 0.00000 0.00000 0.00000 2.11907 A20 2.10405 0.00000 0.00000 0.00000 0.00000 2.10405 A21 2.08645 0.00000 0.00000 0.00000 0.00000 2.08646 A22 2.09250 -0.00000 0.00000 -0.00000 -0.00000 2.09250 A23 2.09556 -0.00000 0.00000 -0.00000 -0.00000 2.09556 A24 2.10361 -0.00000 0.00000 -0.00000 -0.00000 2.10361 A25 2.08400 0.00000 0.00000 0.00000 0.00000 2.08400 A26 1.93922 0.00000 0.00000 0.00001 0.00001 1.93923 A27 1.90889 -0.00000 0.00000 -0.00001 -0.00001 1.90888 A28 1.88948 -0.00000 0.00000 -0.00001 -0.00001 1.88948 A29 1.93073 0.00000 0.00000 0.00001 0.00001 1.93074 A30 1.88434 0.00000 0.00000 0.00002 0.00002 1.88436 A31 1.91043 -0.00000 0.00000 -0.00002 -0.00002 1.91041 A32 1.99305 0.00000 0.00000 0.00001 0.00001 1.99306 A33 1.93276 0.00000 0.00000 0.00002 0.00002 1.93278 A34 1.90407 0.00000 0.00000 0.00001 0.00001 1.90408 A35 1.90332 -0.00000 0.00000 -0.00001 -0.00001 1.90330 A36 1.87611 -0.00000 0.00000 -0.00001 -0.00001 1.87610 A37 1.84812 -0.00000 0.00000 -0.00001 -0.00001 1.84811 A38 2.12800 -0.00000 0.00000 -0.00000 -0.00000 2.12799 A39 2.03959 0.00000 0.00000 0.00001 0.00001 2.03960 A40 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11559 A41 1.92315 0.00000 0.00000 0.00000 0.00000 1.92315 A42 1.90650 -0.00000 0.00000 -0.00000 -0.00000 1.90649 A43 1.93511 -0.00000 0.00000 0.00001 0.00001 1.93511 A44 1.90653 -0.00000 0.00000 -0.00001 -0.00001 1.90653 A45 1.92549 -0.00000 0.00000 -0.00000 -0.00000 1.92548 A46 1.86596 0.00000 0.00000 0.00001 0.00001 1.86597 A47 1.84702 0.00000 0.00000 0.00001 0.00001 1.84703 A48 1.88108 -0.00000 0.00000 -0.00002 -0.00002 1.88106 D1 -3.13298 -0.00000 0.00000 -0.00005 -0.00005 -3.13303 D2 -1.05744 0.00000 0.00000 -0.00005 -0.00005 -1.05748 D3 1.07547 -0.00000 0.00000 -0.00005 -0.00005 1.07542 D4 3.11666 -0.00000 0.00000 0.00006 0.00006 3.11672 D5 -0.01671 0.00000 0.00000 0.00007 0.00007 -0.01664 D6 -3.13514 0.00000 0.00000 0.00001 0.00001 -3.13513 D7 -0.00213 0.00000 0.00000 0.00002 0.00002 -0.00211 D8 -0.00118 -0.00000 0.00000 -0.00001 -0.00001 -0.00119 D9 3.13183 0.00000 0.00000 0.00001 0.00001 3.13184 D10 3.13957 -0.00000 0.00000 -0.00002 -0.00002 3.13956 D11 0.00348 -0.00000 0.00000 -0.00001 -0.00001 0.00347 D12 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00661 D13 -3.12948 0.00000 0.00000 0.00001 0.00001 -3.12948 D14 -0.00728 0.00000 0.00000 0.00000 0.00000 -0.00728 D15 3.12027 0.00000 0.00000 0.00001 0.00001 3.12027 D16 -3.14034 -0.00000 0.00000 -0.00001 -0.00001 -3.14035 D17 -0.01279 -0.00000 0.00000 -0.00001 -0.00001 -0.01280 D18 -0.01477 -0.00000 0.00000 -0.00000 -0.00000 -0.01477 D19 3.11825 0.00000 0.00000 0.00001 0.00001 3.11826 D20 0.01018 0.00000 0.00000 0.00000 0.00000 0.01019 D21 -3.10706 -0.00000 0.00000 -0.00001 -0.00001 -3.10707 D22 -3.11692 0.00000 0.00000 0.00000 0.00000 -3.11692 D23 0.04902 -0.00000 0.00000 -0.00001 -0.00001 0.04901 D24 -0.00469 -0.00000 0.00000 -0.00001 -0.00001 -0.00470 D25 3.11631 -0.00000 0.00000 0.00000 0.00000 3.11631 D26 3.11207 -0.00000 0.00000 0.00000 0.00000 3.11207 D27 -0.05012 0.00000 0.00000 0.00001 0.00001 -0.05011 D28 1.38485 0.00000 0.00000 -0.00006 -0.00006 1.38478 D29 -2.76193 0.00000 0.00000 -0.00005 -0.00005 -2.76198 D30 -0.68150 -0.00000 0.00000 -0.00009 -0.00009 -0.68159 D31 -1.73182 -0.00000 0.00000 -0.00008 -0.00008 -1.73190 D32 0.40459 0.00000 0.00000 -0.00007 -0.00007 0.40452 D33 2.48502 -0.00000 0.00000 -0.00010 -0.00010 2.48492 D34 -0.00366 0.00000 0.00000 0.00001 0.00001 -0.00365 D35 3.13249 0.00000 0.00000 0.00000 0.00000 3.13250 D36 -3.12459 0.00000 0.00000 -0.00000 -0.00000 -3.12459 D37 0.01157 -0.00000 0.00000 -0.00001 -0.00001 0.01156 D38 -3.09579 -0.00000 0.00000 -0.00004 -0.00004 -3.09584 D39 -0.93931 -0.00000 0.00000 -0.00004 -0.00004 -0.93935 D40 1.08807 -0.00000 0.00000 -0.00004 -0.00004 1.08803 D41 1.06368 -0.00000 0.00000 -0.00004 -0.00004 1.06364 D42 -3.06302 -0.00000 0.00000 -0.00004 -0.00004 -3.06306 D43 -1.03564 -0.00000 0.00000 -0.00004 -0.00004 -1.03568 D44 -1.02635 -0.00000 0.00000 -0.00003 -0.00003 -1.02638 D45 1.13014 0.00000 0.00000 -0.00003 -0.00003 1.13011 D46 -3.12566 0.00000 0.00000 -0.00003 -0.00003 -3.12569 D47 3.12313 -0.00000 0.00000 -0.00006 -0.00006 3.12307 D48 -1.01858 -0.00000 0.00000 -0.00004 -0.00004 -1.01862 D49 1.05570 0.00000 0.00000 -0.00003 -0.00003 1.05567 D50 -0.25126 0.00000 0.00000 0.00005 0.00005 -0.25120 D51 2.89292 0.00000 0.00000 0.00003 0.00003 2.89295 D52 -2.42354 -0.00000 0.00000 0.00003 0.00003 -2.42350 D53 0.72064 -0.00000 0.00000 0.00001 0.00001 0.72065 D54 1.86362 0.00000 0.00000 0.00006 0.00006 1.86367 D55 -1.27539 0.00000 0.00000 0.00004 0.00004 -1.27535 D56 2.94924 0.00000 0.00000 -0.00003 -0.00003 2.94921 D57 -1.23947 -0.00000 0.00000 -0.00004 -0.00004 -1.23951 D58 0.81246 0.00000 0.00000 -0.00003 -0.00003 0.81243 D59 -0.18979 -0.00000 0.00000 -0.00005 -0.00005 -0.18984 D60 1.90469 -0.00000 0.00000 -0.00006 -0.00006 1.90463 D61 -2.32657 0.00000 0.00000 -0.00005 -0.00005 -2.32661 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000196 0.001800 YES RMS Displacement 0.000050 0.001200 YES Predicted change in Energy=-5.759983D-10 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) 1.0936 -DE/DX = 0.0 ! ! R4 R(1,29) 1.0937 -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) 1.0946 -DE/DX = 0.0 ! ! R22 R(12,20) 1.0973 -DE/DX = 0.0 ! ! R23 R(13,14) 1.2162 -DE/DX = 0.0 ! ! R24 R(13,15) 1.5108 -DE/DX = 0.0 ! ! R25 R(15,16) 1.0884 -DE/DX = 0.0 ! ! R26 R(15,17) 1.0946 -DE/DX = 0.0 ! ! R27 R(15,18) 1.0929 -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) 111.0724 -DE/DX = 0.0 ! ! A3 A(2,1,29) 111.0849 -DE/DX = 0.0 ! ! A4 A(27,1,28) 109.5098 -DE/DX = 0.0 ! ! A5 A(27,1,29) 109.4655 -DE/DX = 0.0 ! ! A6 A(28,1,29) 109.5533 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.1364 -DE/DX = 0.0 ! ! A8 A(2,3,4) 114.1785 -DE/DX = 0.0 ! ! A9 A(2,3,8) 126.1673 -DE/DX = 0.0 ! ! A10 A(4,3,8) 119.6525 -DE/DX = 0.0 ! ! A11 A(3,4,5) 119.8679 -DE/DX = 0.0 ! ! A12 A(3,4,25) 120.3466 -DE/DX = 0.0 ! ! A13 A(5,4,25) 119.7837 -DE/DX = 0.0 ! ! A14 A(4,5,6) 120.754 -DE/DX = 0.0 ! ! A15 A(4,5,24) 118.0421 -DE/DX = 0.0 ! ! A16 A(6,5,24) 121.1989 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.1028 -DE/DX = 0.0 ! ! A18 A(5,6,11) 119.4688 -DE/DX = 0.0 ! ! A19 A(7,6,11) 121.4133 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.5531 -DE/DX = 0.0 ! ! A21 A(6,7,10) 119.5451 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.8913 -DE/DX = 0.0 ! ! A23 A(3,8,7) 120.0668 -DE/DX = 0.0 ! ! A24 A(3,8,9) 120.5282 -DE/DX = 0.0 ! ! A25 A(7,8,9) 119.4043 -DE/DX = 0.0 ! ! A26 A(6,11,12) 111.1092 -DE/DX = 0.0 ! ! A27 A(6,11,21) 109.3711 -DE/DX = 0.0 ! ! A28 A(6,11,23) 108.2593 -DE/DX = 0.0 ! ! A29 A(12,11,21) 110.6226 -DE/DX = 0.0 ! ! A30 A(12,11,23) 107.9648 -DE/DX = 0.0 ! ! A31 A(21,11,23) 109.4595 -DE/DX = 0.0 ! ! A32 A(11,12,13) 114.1934 -DE/DX = 0.0 ! ! A33 A(11,12,19) 110.7392 -DE/DX = 0.0 ! ! A34 A(11,12,20) 109.0953 -DE/DX = 0.0 ! ! A35 A(13,12,19) 109.052 -DE/DX = 0.0 ! ! A36 A(13,12,20) 107.493 -DE/DX = 0.0 ! ! A37 A(19,12,20) 105.8896 -DE/DX = 0.0 ! ! A38 A(12,13,14) 121.9252 -DE/DX = 0.0 ! ! A39 A(12,13,15) 116.86 -DE/DX = 0.0 ! ! A40 A(14,13,15) 121.2147 -DE/DX = 0.0 ! ! A41 A(13,15,16) 110.1881 -DE/DX = 0.0 ! ! A42 A(13,15,17) 109.2343 -DE/DX = 0.0 ! ! A43 A(13,15,18) 110.8736 -DE/DX = 0.0 ! ! A44 A(16,15,17) 109.2363 -DE/DX = 0.0 ! ! A45 A(16,15,18) 110.3224 -DE/DX = 0.0 ! ! A46 A(17,15,18) 106.9116 -DE/DX = 0.0 ! ! A47 A(11,21,22) 105.8263 -DE/DX = 0.0 ! ! A48 A(4,25,26) 107.7777 -DE/DX = 0.0 ! ! D1 D(27,1,2,3) -179.5068 -DE/DX = 0.0 ! ! D2 D(28,1,2,3) -60.5867 -DE/DX = 0.0 ! ! D3 D(29,1,2,3) 61.6196 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 178.5716 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) -0.9575 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) -179.6302 -DE/DX = 0.0 ! ! D7 D(2,3,4,25) -0.1219 -DE/DX = 0.0 ! ! D8 D(8,3,4,5) -0.0677 -DE/DX = 0.0 ! ! D9 D(8,3,4,25) 179.4406 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) 179.8843 -DE/DX = 0.0 ! ! D11 D(2,3,8,9) 0.1994 -DE/DX = 0.0 ! ! D12 D(4,3,8,7) 0.3786 -DE/DX = 0.0 ! ! D13 D(4,3,8,9) -179.3062 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) -0.4174 -DE/DX = 0.0 ! ! D15 D(3,4,5,24) 178.778 -DE/DX = 0.0 ! ! D16 D(25,4,5,6) -179.9284 -DE/DX = 0.0 ! ! D17 D(25,4,5,24) -0.733 -DE/DX = 0.0 ! ! D18 D(3,4,25,26) -0.8461 -DE/DX = 0.0 ! ! D19 D(5,4,25,26) 178.6626 -DE/DX = 0.0 ! ! D20 D(4,5,6,7) 0.5835 -DE/DX = 0.0 ! ! D21 D(4,5,6,11) -178.0215 -DE/DX = 0.0 ! ! D22 D(24,5,6,7) -178.5862 -DE/DX = 0.0 ! ! D23 D(24,5,6,11) 2.8087 -DE/DX = 0.0 ! ! D24 D(5,6,7,8) -0.2687 -DE/DX = 0.0 ! ! D25 D(5,6,7,10) 178.5512 -DE/DX = 0.0 ! ! D26 D(11,6,7,8) 178.3082 -DE/DX = 0.0 ! ! D27 D(11,6,7,10) -2.8719 -DE/DX = 0.0 ! ! D28 D(5,6,11,12) 79.3458 -DE/DX = 0.0 ! ! D29 D(5,6,11,21) -158.2469 -DE/DX = 0.0 ! ! D30 D(5,6,11,23) -39.0473 -DE/DX = 0.0 ! ! D31 D(7,6,11,12) -99.2259 -DE/DX = 0.0 ! ! D32 D(7,6,11,21) 23.1813 -DE/DX = 0.0 ! ! D33 D(7,6,11,23) 142.3809 -DE/DX = 0.0 ! ! D34 D(6,7,8,3) -0.2098 -DE/DX = 0.0 ! ! D35 D(6,7,8,9) 179.4786 -DE/DX = 0.0 ! ! D36 D(10,7,8,3) -179.0256 -DE/DX = 0.0 ! ! D37 D(10,7,8,9) 0.6628 -DE/DX = 0.0 ! ! D38 D(6,11,12,13) -177.376 -DE/DX = 0.0 ! ! D39 D(6,11,12,19) -53.8185 -DE/DX = 0.0 ! ! D40 D(6,11,12,20) 62.342 -DE/DX = 0.0 ! ! D41 D(21,11,12,13) 60.9445 -DE/DX = 0.0 ! ! D42 D(21,11,12,19) -175.498 -DE/DX = 0.0 ! ! D43 D(21,11,12,20) -59.3375 -DE/DX = 0.0 ! ! D44 D(23,11,12,13) -58.8052 -DE/DX = 0.0 ! ! D45 D(23,11,12,19) 64.7522 -DE/DX = 0.0 ! ! D46 D(23,11,12,20) -179.0873 -DE/DX = 0.0 ! ! D47 D(6,11,21,22) 178.942 -DE/DX = 0.0 ! ! D48 D(12,11,21,22) -58.3603 -DE/DX = 0.0 ! ! D49 D(23,11,21,22) 60.4872 -DE/DX = 0.0 ! ! D50 D(11,12,13,14) -14.396 -DE/DX = 0.0 ! ! D51 D(11,12,13,15) 165.7521 -DE/DX = 0.0 ! ! D52 D(19,12,13,14) -138.8584 -DE/DX = 0.0 ! ! D53 D(19,12,13,15) 41.2896 -DE/DX = 0.0 ! ! D54 D(20,12,13,14) 106.7773 -DE/DX = 0.0 ! ! D55 D(20,12,13,15) -73.0747 -DE/DX = 0.0 ! ! D56 D(12,13,15,16) 168.9788 -DE/DX = 0.0 ! ! D57 D(12,13,15,17) -71.0163 -DE/DX = 0.0 ! ! D58 D(12,13,15,18) 46.5507 -DE/DX = 0.0 ! ! D59 D(14,13,15,16) -10.8743 -DE/DX = 0.0 ! ! D60 D(14,13,15,17) 109.1306 -DE/DX = 0.0 ! ! D61 D(14,13,15,18) -133.3024 -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 0.369564D+01 0.123273D+02 x -0.663812D+00 -0.168724D+01 -0.562803D+01 y -0.111452D+01 -0.283282D+01 -0.944928D+01 z -0.656693D+00 -0.166915D+01 -0.556767D+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 0.149409D+03 0.221401D+02 0.246342D+02 aniso 0.828524D+02 0.122775D+02 0.136605D+02 xx 0.179392D+03 0.265832D+02 0.295778D+02 yx -0.329007D+01 -0.487538D+00 -0.542459D+00 yy 0.112172D+03 0.166222D+02 0.184947D+02 zx 0.296303D+02 0.439076D+01 0.488537D+01 zy -0.151757D+02 -0.224881D+01 -0.250214D+01 zz 0.156662D+03 0.232148D+02 0.258300D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.24528985 -0.13127951 -0.17129708 8 -1.26515249 2.16708447 -1.11502671 6 0.19113019 3.57826858 -2.73637445 6 -0.99042110 5.78375904 -3.61795870 6 0.27122702 7.36291389 -5.27527612 6 2.72443575 6.79874135 -6.07555458 6 3.88050439 4.61085518 -5.20201641 6 2.61700131 2.99848719 -3.53789971 1 3.54457984 1.29544347 -2.89218030 1 5.76038545 4.13849282 -5.84692518 6 4.08614537 8.60909800 -7.82364699 6 5.17113486 10.87041691 -6.35115556 6 6.46481092 12.83323755 -7.99618190 8 7.04395073 12.39984230 -10.17756878 6 7.01157781 15.36499418 -6.79519937 1 8.25071463 16.47253530 -8.00679892 1 5.23442363 16.38732258 -6.52140291 1 7.86083015 15.12562119 -4.92784443 1 3.69512611 11.79293341 -5.23346993 1 6.57088225 10.18170108 -4.98494728 8 6.03933683 7.29819556 -9.11727052 1 6.81969630 8.53039067 -10.22383591 1 2.71452141 9.33988516 -9.19995594 1 -0.70846649 9.03182119 -5.95060346 8 -3.38578104 6.36929194 -2.86327066 1 -3.96194229 5.03746289 -1.75140692 1 -1.69306146 -0.94058060 1.04318516 1 0.17739836 -1.44405230 -1.71051452 1 1.46697971 0.21338706 0.93373719 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.145397D+01 0.369564D+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 0.369564D+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 0.149409D+03 0.221401D+02 0.246342D+02 aniso 0.828524D+02 0.122775D+02 0.136605D+02 xx 0.145595D+03 0.215750D+02 0.240054D+02 yx 0.150477D+02 0.222983D+01 0.248102D+01 yy 0.167963D+03 0.248896D+02 0.276934D+02 zx -0.275595D+02 -0.408390D+01 -0.454395D+01 zy -0.318459D+02 -0.471907D+01 -0.525067D+01 zz 0.134668D+03 0.199557D+02 0.222037D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\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 vanillin acetone aldol addition product\\0,1\C ,-0.0865270152,0.1421270562,0.0469507212\O,-0.0275143559,-0.0689160268 ,1.4511894154\C,1.2042038688,-0.0415332873,2.0592879221\C,1.1630779543 ,-0.2279034899,3.4500644621\C,2.3367074101,-0.2140089941,4.1819169634\ 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SI MONUMENTUM REQUIRIS, CIRCUMSPICE -- FROM SIR CHRISTOPHER WREN'S TOMBSTONE Job cpu time: 0 days 3 hours 58 minutes 9.3 seconds. Elapsed time: 0 days 0 hours 14 minutes 57.7 seconds. File lengths (MBytes): RWF= 571 Int= 0 D2E= 0 Chk= 20 Scr= 1 Normal termination of Gaussian 16 at Sat May 17 19:06:58 2025.