Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556511/Gau-30662.inp" -scrdir="/scratch/webmo-13362/556511/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 30663. 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 29-Dec-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,calcFC) SCRF=(PCM,Solvent=W ater) Geom=Connectivity FREQ ---------------------------------------------------------------------- 1/5=1,10=4,11=1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2201,71=2,72=1,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,53=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=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,26=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=1,70=2205,71=1,72=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 7//1,2,3,16; 1/5=1,11=1,18=20,26=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; --------------------------------------------------------- C9H11O3(-1) ethy benzoate saponification TS2 syn in water --------------------------------------------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 O 1 B3 2 A2 3 D1 0 C 4 B4 1 A3 3 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 C 8 B8 7 A7 6 D6 0 C 9 B9 8 A8 7 D7 0 C 6 B10 5 A9 7 D8 0 H 11 B11 6 A10 10 D9 0 H 10 B12 9 A11 11 D10 0 H 9 B13 8 A12 10 D11 0 H 8 B14 7 A13 9 D12 0 H 7 B15 6 A14 8 D13 0 O 5 B16 4 A15 6 D14 0 C 1 B17 2 A16 3 D15 0 H 18 B18 1 A17 17 D16 0 H 18 B19 1 A18 19 D17 0 H 18 B20 1 A19 19 D18 0 O 5 B21 2 A20 3 D19 0 H 22 B22 21 A21 20 D20 0 Variables: B1 1.09221 B2 1.09245 B3 1.43344 B4 1.37951 B5 1.50796 B6 1.39561 B7 1.39113 B8 1.39285 B9 1.39327 B10 1.39776 B11 1.08175 B12 1.08412 B13 1.08372 B14 1.08412 B15 1.08252 B16 1.23224 B17 1.51569 B18 1.09222 B19 1.09254 B20 1.09245 B21 2.0661 B22 0.96516 A1 108.04774 A2 108.66376 A3 115.75127 A4 110.32317 A5 118.54118 A6 120.80063 A7 120.16839 A8 119.40373 A9 122.70301 A10 119.53334 A11 119.9702 A12 120.31392 A13 119.79791 A14 118.65665 A15 121.14275 A16 111.41434 A17 111.14058 A18 109.81244 A19 111.09115 A20 73.91921 A21 118.57918 D1 118.70191 D2 61.60273 D3 -149.92681 D4 162.13229 D5 -179.23132 D6 0.56562 D7 0.20934 D8 -177.96354 D9 179.69879 D10 179.87916 D11 179.70594 D12 179.75307 D13 -179.81232 D14 152.23859 D15 -122.38851 D16 86.18306 D17 119.67112 D18 -120.79221 D19 174.03848 D20 -42.11044 Add virtual bond connecting atoms O22 and C5 Dist= 3.90D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0922 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0924 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.4334 calculate D2E/DX2 analytically ! ! R4 R(1,18) 1.5157 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.3795 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.508 calculate D2E/DX2 analytically ! ! R7 R(5,17) 1.2322 calculate D2E/DX2 analytically ! ! R8 R(5,22) 2.0661 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.3956 calculate D2E/DX2 analytically ! ! R10 R(6,11) 1.3978 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.3911 calculate D2E/DX2 analytically ! ! R12 R(7,16) 1.0825 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.3929 calculate D2E/DX2 analytically ! ! R14 R(8,15) 1.0841 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.3933 calculate D2E/DX2 analytically ! ! R16 R(9,14) 1.0837 calculate D2E/DX2 analytically ! ! R17 R(10,11) 1.3915 calculate D2E/DX2 analytically ! ! R18 R(10,13) 1.0841 calculate D2E/DX2 analytically ! ! R19 R(11,12) 1.0817 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.0922 calculate D2E/DX2 analytically ! ! R21 R(18,20) 1.0925 calculate D2E/DX2 analytically ! ! R22 R(18,21) 1.0924 calculate D2E/DX2 analytically ! ! R23 R(22,23) 0.9652 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.0477 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.6638 calculate D2E/DX2 analytically ! ! A3 A(2,1,18) 111.4143 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.4794 calculate D2E/DX2 analytically ! ! A5 A(3,1,18) 111.1633 calculate D2E/DX2 analytically ! ! A6 A(4,1,18) 108.032 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 115.7513 calculate D2E/DX2 analytically ! ! A8 A(4,5,6) 110.3232 calculate D2E/DX2 analytically ! ! A9 A(4,5,17) 121.1428 calculate D2E/DX2 analytically ! ! A10 A(4,5,22) 98.1388 calculate D2E/DX2 analytically ! ! A11 A(6,5,17) 122.0458 calculate D2E/DX2 analytically ! ! A12 A(6,5,22) 93.7661 calculate D2E/DX2 analytically ! ! A13 A(17,5,22) 103.0403 calculate D2E/DX2 analytically ! ! A14 A(5,6,7) 118.5412 calculate D2E/DX2 analytically ! ! A15 A(5,6,11) 122.703 calculate D2E/DX2 analytically ! ! A16 A(7,6,11) 118.7253 calculate D2E/DX2 analytically ! ! A17 A(6,7,8) 120.8006 calculate D2E/DX2 analytically ! ! A18 A(6,7,16) 118.6567 calculate D2E/DX2 analytically ! ! A19 A(8,7,16) 120.5424 calculate D2E/DX2 analytically ! ! A20 A(7,8,9) 120.1684 calculate D2E/DX2 analytically ! ! A21 A(7,8,15) 119.7979 calculate D2E/DX2 analytically ! ! A22 A(9,8,15) 120.0332 calculate D2E/DX2 analytically ! ! A23 A(8,9,10) 119.4037 calculate D2E/DX2 analytically ! ! A24 A(8,9,14) 120.3139 calculate D2E/DX2 analytically ! ! A25 A(10,9,14) 120.2817 calculate D2E/DX2 analytically ! ! A26 A(9,10,11) 120.3395 calculate D2E/DX2 analytically ! ! A27 A(9,10,13) 119.9702 calculate D2E/DX2 analytically ! ! A28 A(11,10,13) 119.6902 calculate D2E/DX2 analytically ! ! A29 A(6,11,10) 120.5521 calculate D2E/DX2 analytically ! ! A30 A(6,11,12) 119.5333 calculate D2E/DX2 analytically ! ! A31 A(10,11,12) 119.9139 calculate D2E/DX2 analytically ! ! A32 A(1,18,19) 111.1406 calculate D2E/DX2 analytically ! ! A33 A(1,18,20) 109.8124 calculate D2E/DX2 analytically ! ! A34 A(1,18,21) 111.0911 calculate D2E/DX2 analytically ! ! A35 A(19,18,20) 108.1878 calculate D2E/DX2 analytically ! ! A36 A(19,18,21) 108.4032 calculate D2E/DX2 analytically ! ! A37 A(20,18,21) 108.105 calculate D2E/DX2 analytically ! ! A38 A(5,22,23) 103.7919 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -56.194 calculate D2E/DX2 analytically ! ! D2 D(3,1,4,5) 61.6027 calculate D2E/DX2 analytically ! ! D3 D(18,1,4,5) -177.2075 calculate D2E/DX2 analytically ! ! D4 D(2,1,18,19) -58.487 calculate D2E/DX2 analytically ! ! D5 D(2,1,18,20) 61.1841 calculate D2E/DX2 analytically ! ! D6 D(2,1,18,21) -179.2792 calculate D2E/DX2 analytically ! ! D7 D(3,1,18,19) -179.063 calculate D2E/DX2 analytically ! ! D8 D(3,1,18,20) -59.3919 calculate D2E/DX2 analytically ! ! D9 D(3,1,18,21) 60.1448 calculate D2E/DX2 analytically ! ! D10 D(4,1,18,19) 60.799 calculate D2E/DX2 analytically ! ! D11 D(4,1,18,20) -179.5299 calculate D2E/DX2 analytically ! ! D12 D(4,1,18,21) -59.9932 calculate D2E/DX2 analytically ! ! D13 D(1,4,5,6) -176.2407 calculate D2E/DX2 analytically ! ! D14 D(1,4,5,17) -24.0021 calculate D2E/DX2 analytically ! ! D15 D(1,4,5,22) 86.6522 calculate D2E/DX2 analytically ! ! D16 D(4,5,6,7) 162.1323 calculate D2E/DX2 analytically ! ! D17 D(4,5,6,11) -15.8313 calculate D2E/DX2 analytically ! ! D18 D(17,5,6,7) 10.1879 calculate D2E/DX2 analytically ! ! D19 D(17,5,6,11) -167.7757 calculate D2E/DX2 analytically ! ! D20 D(22,5,6,7) -97.7497 calculate D2E/DX2 analytically ! ! D21 D(22,5,6,11) 84.2868 calculate D2E/DX2 analytically ! ! D22 D(4,5,22,23) -124.7074 calculate D2E/DX2 analytically ! ! D23 D(6,5,22,23) 124.1296 calculate D2E/DX2 analytically ! ! D24 D(17,5,22,23) 0.0 calculate D2E/DX2 analytically ! ! D25 D(5,6,7,8) -179.2313 calculate D2E/DX2 analytically ! ! D26 D(5,6,7,16) 0.9564 calculate D2E/DX2 analytically ! ! D27 D(11,6,7,8) -1.1854 calculate D2E/DX2 analytically ! ! D28 D(11,6,7,16) 179.0023 calculate D2E/DX2 analytically ! ! D29 D(5,6,11,10) 179.0084 calculate D2E/DX2 analytically ! ! D30 D(5,6,11,12) -1.2928 calculate D2E/DX2 analytically ! ! D31 D(7,6,11,10) 1.0484 calculate D2E/DX2 analytically ! ! D32 D(7,6,11,12) -179.2528 calculate D2E/DX2 analytically ! ! D33 D(6,7,8,9) 0.5656 calculate D2E/DX2 analytically ! ! D34 D(6,7,8,15) -179.6813 calculate D2E/DX2 analytically ! ! D35 D(16,7,8,9) -179.6256 calculate D2E/DX2 analytically ! ! D36 D(16,7,8,15) 0.1275 calculate D2E/DX2 analytically ! ! D37 D(7,8,9,10) 0.2093 calculate D2E/DX2 analytically ! ! D38 D(7,8,9,14) 179.9153 calculate D2E/DX2 analytically ! ! D39 D(15,8,9,10) -179.5432 calculate D2E/DX2 analytically ! ! D40 D(15,8,9,14) 0.1628 calculate D2E/DX2 analytically ! ! D41 D(8,9,10,11) -0.3432 calculate D2E/DX2 analytically ! ! D42 D(8,9,10,13) 179.5359 calculate D2E/DX2 analytically ! ! D43 D(14,9,10,11) 179.9507 calculate D2E/DX2 analytically ! ! D44 D(14,9,10,13) -0.1701 calculate D2E/DX2 analytically ! ! D45 D(9,10,11,6) -0.294 calculate D2E/DX2 analytically ! ! D46 D(9,10,11,12) -179.9916 calculate D2E/DX2 analytically ! ! D47 D(13,10,11,6) 179.8265 calculate D2E/DX2 analytically ! ! D48 D(13,10,11,12) 0.1289 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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= 119 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.092212 3 1 0 1.038698 0.000000 -0.338450 4 8 0 -0.652214 -1.191199 -0.458722 5 6 0 -0.125585 -2.379135 0.004435 6 6 0 -0.841211 -3.549043 -0.622577 7 6 0 -0.229417 -4.802853 -0.585098 8 6 0 -0.840282 -5.911093 -1.162936 9 6 0 -2.071927 -5.778793 -1.799789 10 6 0 -2.682122 -4.527500 -1.855816 11 6 0 -2.070790 -3.420756 -1.274811 12 1 0 -2.550752 -2.452478 -1.322268 13 1 0 -3.637188 -4.412605 -2.355770 14 1 0 -2.549269 -6.640286 -2.251920 15 1 0 -0.352868 -6.878503 -1.119821 16 1 0 0.730577 -4.897586 -0.093896 17 8 0 1.045967 -2.453777 0.379022 18 6 0 -0.755840 1.191541 -0.553392 19 1 0 -1.789783 1.200178 -0.201504 20 1 0 -0.276905 2.117812 -0.227367 21 1 0 -0.763382 1.179495 -1.645745 22 8 0 -1.188776 -2.501074 1.771787 23 1 0 -0.504132 -2.585747 2.446793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092212 0.000000 3 H 1.092447 1.767962 0.000000 4 O 1.433445 2.061489 2.071860 0.000000 5 C 2.382452 2.619030 2.670844 1.379509 0.000000 6 C 3.700128 4.030366 4.026226 2.371075 1.507962 7 C 4.843797 5.092485 4.973565 3.638513 2.496545 8 C 6.082722 6.382224 6.257105 4.775844 3.787911 9 C 6.397388 6.786089 6.723537 4.985987 4.312905 10 C 5.579972 6.031824 6.053524 4.147686 3.822549 11 C 4.197010 4.646778 4.716700 2.765734 2.550543 12 H 3.777483 4.283772 4.457207 2.437413 2.765313 13 H 6.184648 6.677484 6.738291 4.783964 4.694350 14 H 7.460785 7.859732 7.786416 6.042096 5.396553 15 H 6.977988 7.234045 7.061218 5.733419 4.643266 16 H 4.952667 5.091851 4.913359 3.972721 2.661818 17 O 2.694202 2.761106 2.556529 2.275903 1.232242 18 C 1.515687 2.167736 2.164795 2.386871 3.668532 19 H 2.164337 2.513454 3.075628 2.660622 3.952651 20 H 2.147906 2.510596 2.495652 3.338254 4.505460 21 H 2.163894 3.077397 2.519468 2.653596 3.974132 22 O 3.287520 2.851382 3.958549 2.641750 2.066102 23 H 3.595419 2.962284 4.101706 3.226254 2.480142 6 7 8 9 10 6 C 0.000000 7 C 1.395613 0.000000 8 C 2.423070 1.391132 0.000000 9 C 2.805757 2.413044 1.392852 0.000000 10 C 2.422232 2.776024 2.405574 1.393274 0.000000 11 C 1.397759 2.403446 2.780008 2.415769 1.391464 12 H 2.148151 3.384713 3.861750 3.394359 2.146543 13 H 3.401055 3.860114 3.389838 2.150727 1.084115 14 H 3.889473 3.396494 2.153659 1.083719 2.153698 15 H 3.401622 2.146973 1.084119 2.151020 3.390329 16 H 2.137426 1.082516 2.153518 3.397150 3.858476 17 O 2.400886 2.841530 4.229492 5.052150 4.815960 18 C 4.741858 6.017549 7.129242 7.202163 6.173678 19 H 4.861296 6.214360 7.238513 7.165205 6.028209 20 H 5.708580 6.930067 8.102839 8.249302 7.252385 21 H 4.838595 6.099064 7.107422 7.081934 6.024573 22 O 2.636669 3.431248 4.512458 4.927429 4.415426 23 H 3.234594 3.766084 4.919458 5.539584 5.198700 11 12 13 14 15 11 C 0.000000 12 H 1.081748 0.000000 13 H 2.146121 2.467907 0.000000 14 H 3.398390 4.289754 2.481314 0.000000 15 H 3.864103 4.945845 4.288937 2.482453 0.000000 16 H 3.379829 4.272537 4.942535 4.295516 2.480001 17 O 3.658468 3.978791 5.766110 6.113464 4.876625 18 C 4.850034 4.134218 6.554173 8.212120 8.099929 19 H 4.752261 3.895778 6.289443 8.139650 8.256702 20 H 5.915311 5.220799 7.646433 9.271825 9.040793 21 H 4.796793 4.060857 6.327280 8.043992 8.085570 22 O 3.302351 3.380905 5.165791 5.930787 5.312440 23 H 4.123348 4.290949 6.018144 6.534507 5.583133 16 17 18 19 20 16 H 0.000000 17 O 2.509049 0.000000 18 C 6.284747 4.171840 0.000000 19 H 6.598979 4.661531 1.092218 0.000000 20 H 7.088628 4.797616 1.092542 1.769611 0.000000 21 H 6.447563 4.535867 1.092446 1.771937 1.768869 22 O 3.592765 2.633649 4.385123 4.237258 5.114903 23 H 3.650234 2.587645 4.830360 4.795790 5.415370 21 22 23 21 H 0.000000 22 O 5.040543 0.000000 23 H 5.567147 0.965163 0.000000 Stoichiometry C9H11O3(1-) Framework group C1[X(C9H11O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.921152 0.053379 -0.326357 2 1 0 3.189561 -0.639121 0.474472 3 1 0 3.070924 -0.457772 -1.280157 4 8 0 1.538812 0.405182 -0.184463 5 6 0 0.650472 -0.650096 -0.167577 6 6 0 -0.767368 -0.140229 -0.106624 7 6 0 -1.803338 -1.006948 -0.457766 8 6 0 -3.127444 -0.581020 -0.433748 9 6 0 -3.435402 0.727163 -0.067883 10 6 0 -2.406004 1.603689 0.268647 11 6 0 -1.082426 1.174932 0.246678 12 1 0 -0.288608 1.861244 0.509370 13 1 0 -2.634705 2.626058 0.547508 14 1 0 -4.465980 1.061863 -0.049687 15 1 0 -3.919839 -1.269498 -0.704712 16 1 0 -1.556669 -2.020529 -0.746987 17 8 0 0.934876 -1.730898 -0.686617 18 6 0 3.739313 1.327214 -0.253797 19 1 0 3.602055 1.829385 0.706372 20 1 0 4.800346 1.092822 -0.367451 21 1 0 3.457818 2.021081 -1.049251 22 8 0 0.731364 -1.068213 1.854158 23 1 0 0.970938 -2.002611 1.886469 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8273091 0.5497881 0.4887291 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 414 symmetry adapted cartesian basis functions of A symmetry. There are 390 symmetry adapted basis functions of A symmetry. 390 basis functions, 592 primitive gaussians, 414 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 689.2129881993 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 390 RedAO= T EigKep= 1.48D-06 NBF= 390 NBsUse= 390 1.00D-06 EigRej= -1.00D+00 NBFU= 390 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. Inv3: Mode=1 IEnd= 10738992. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 436. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1863 430. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 446. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 1845 1829. Error on total polarization charges = 0.02263 SCF Done: E(RB3LYP) = -575.553133082 A.U. after 16 cycles NFock= 16 Conv=0.61D-08 -V/T= 2.0041 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 390 NBasis= 390 NAE= 45 NBE= 45 NFC= 0 NFV= 0 NROrb= 390 NOA= 45 NOB= 45 NVA= 345 NVB= 345 **** Warning!!: The largest alpha MO coefficient is 0.14265922D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 2.16D-14 1.39D-09 XBig12= 3.05D-01 1.60D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.16D-14 1.39D-09 XBig12= 2.15D-02 3.97D-02. 66 vectors produced by pass 2 Test12= 2.16D-14 1.39D-09 XBig12= 4.72D-04 3.63D-03. 66 vectors produced by pass 3 Test12= 2.16D-14 1.39D-09 XBig12= 1.99D-06 1.57D-04. 66 vectors produced by pass 4 Test12= 2.16D-14 1.39D-09 XBig12= 5.23D-09 7.63D-06. 61 vectors produced by pass 5 Test12= 2.16D-14 1.39D-09 XBig12= 1.04D-11 2.78D-07. 22 vectors produced by pass 6 Test12= 2.16D-14 1.39D-09 XBig12= 1.86D-14 1.25D-08. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 413 with 72 vectors. 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13241 -19.06715 -19.02013 -10.28700 -10.20888 Alpha occ. eigenvalues -- -10.17770 -10.17285 -10.17247 -10.17205 -10.16967 Alpha occ. eigenvalues -- -10.16865 -10.15751 -1.06783 -0.98064 -0.86220 Alpha occ. eigenvalues -- -0.85607 -0.77020 -0.74772 -0.74428 -0.64856 Alpha occ. eigenvalues -- -0.60831 -0.59787 -0.55458 -0.52489 -0.47909 Alpha occ. eigenvalues -- -0.47501 -0.45557 -0.44208 -0.43563 -0.42091 Alpha occ. eigenvalues -- -0.41318 -0.39278 -0.38526 -0.37046 -0.35656 Alpha occ. eigenvalues -- -0.35221 -0.34569 -0.34466 -0.33189 -0.27789 Alpha occ. eigenvalues -- -0.25665 -0.25526 -0.25342 -0.21328 -0.20948 Alpha virt. eigenvalues -- -0.02755 -0.01270 0.00577 0.01755 0.02505 Alpha virt. eigenvalues -- 0.03368 0.03782 0.03906 0.05427 0.05859 Alpha virt. eigenvalues -- 0.06091 0.06377 0.06497 0.07614 0.07880 Alpha virt. eigenvalues -- 0.08665 0.09034 0.09353 0.10309 0.11839 Alpha virt. eigenvalues -- 0.12483 0.12980 0.13622 0.13828 0.14137 Alpha virt. eigenvalues -- 0.14428 0.14706 0.15580 0.16824 0.17067 Alpha virt. eigenvalues -- 0.17375 0.17900 0.18770 0.19359 0.19547 Alpha virt. eigenvalues -- 0.19645 0.20582 0.20974 0.21260 0.21656 Alpha virt. eigenvalues -- 0.21865 0.22511 0.22978 0.23237 0.23960 Alpha virt. eigenvalues -- 0.24435 0.24924 0.25808 0.26003 0.26740 Alpha virt. eigenvalues -- 0.27425 0.27463 0.28458 0.28689 0.29280 Alpha virt. eigenvalues -- 0.30095 0.30468 0.30863 0.31551 0.32410 Alpha virt. eigenvalues -- 0.32884 0.34358 0.34619 0.36013 0.37098 Alpha virt. eigenvalues -- 0.37934 0.39314 0.39815 0.41179 0.43407 Alpha virt. eigenvalues -- 0.44360 0.44717 0.46166 0.48749 0.49421 Alpha virt. eigenvalues -- 0.50276 0.50786 0.51639 0.51980 0.53012 Alpha virt. eigenvalues -- 0.53151 0.53917 0.54492 0.55154 0.55565 Alpha virt. eigenvalues -- 0.56794 0.58782 0.59861 0.60390 0.60874 Alpha virt. eigenvalues -- 0.62012 0.62763 0.63088 0.63592 0.64575 Alpha virt. eigenvalues -- 0.65028 0.66044 0.66708 0.67614 0.67817 Alpha virt. eigenvalues -- 0.69376 0.70001 0.71613 0.72170 0.72706 Alpha virt. eigenvalues -- 0.73422 0.75254 0.75529 0.76668 0.77901 Alpha virt. eigenvalues -- 0.78678 0.79180 0.80140 0.81560 0.81926 Alpha virt. eigenvalues -- 0.83415 0.83816 0.84821 0.85203 0.86393 Alpha virt. eigenvalues -- 0.87588 0.89559 0.90675 0.90937 0.93056 Alpha virt. eigenvalues -- 0.94700 0.95614 1.00477 1.02157 1.02625 Alpha virt. eigenvalues -- 1.03662 1.05773 1.06673 1.09681 1.11367 Alpha virt. eigenvalues -- 1.12341 1.14289 1.15003 1.17085 1.17821 Alpha virt. eigenvalues -- 1.18221 1.19640 1.19856 1.22115 1.22836 Alpha virt. eigenvalues -- 1.23808 1.25328 1.25533 1.26625 1.27244 Alpha virt. eigenvalues -- 1.29058 1.29625 1.31510 1.33387 1.33677 Alpha virt. eigenvalues -- 1.34577 1.34807 1.35606 1.36773 1.37994 Alpha virt. eigenvalues -- 1.39982 1.43538 1.44621 1.46395 1.48653 Alpha virt. eigenvalues -- 1.49155 1.49681 1.51579 1.52615 1.54304 Alpha virt. eigenvalues -- 1.56450 1.57487 1.60086 1.61000 1.62509 Alpha virt. eigenvalues -- 1.65506 1.66394 1.68898 1.71981 1.72975 Alpha virt. eigenvalues -- 1.74584 1.75354 1.76157 1.79103 1.79234 Alpha virt. eigenvalues -- 1.81038 1.83507 1.86650 1.88880 1.91484 Alpha virt. eigenvalues -- 1.94301 1.96494 1.98843 2.00505 2.05779 Alpha virt. eigenvalues -- 2.07340 2.09585 2.14511 2.14921 2.16344 Alpha virt. eigenvalues -- 2.19036 2.20044 2.22802 2.23446 2.23843 Alpha virt. eigenvalues -- 2.27001 2.30866 2.31727 2.34373 2.35209 Alpha virt. eigenvalues -- 2.36306 2.39765 2.41383 2.43655 2.48924 Alpha virt. eigenvalues -- 2.52175 2.54631 2.57660 2.60364 2.63077 Alpha virt. eigenvalues -- 2.64744 2.66236 2.67373 2.67891 2.68698 Alpha virt. eigenvalues -- 2.70562 2.71499 2.74641 2.75713 2.77093 Alpha virt. eigenvalues -- 2.78180 2.82137 2.82504 2.84566 2.84665 Alpha virt. eigenvalues -- 2.86950 2.89269 2.90770 2.93504 2.98942 Alpha virt. eigenvalues -- 3.03269 3.05633 3.10169 3.10774 3.11865 Alpha virt. eigenvalues -- 3.14297 3.16816 3.18491 3.20220 3.21635 Alpha virt. eigenvalues -- 3.25670 3.27539 3.28708 3.30149 3.31473 Alpha virt. eigenvalues -- 3.31858 3.32248 3.34382 3.35952 3.38291 Alpha virt. eigenvalues -- 3.39964 3.41514 3.43540 3.44836 3.45818 Alpha virt. eigenvalues -- 3.47315 3.48414 3.49151 3.50605 3.53029 Alpha virt. eigenvalues -- 3.55549 3.55925 3.58172 3.59369 3.60050 Alpha virt. eigenvalues -- 3.61386 3.63091 3.64697 3.66690 3.68067 Alpha virt. eigenvalues -- 3.68225 3.73200 3.74786 3.76661 3.77634 Alpha virt. eigenvalues -- 3.79214 3.83758 3.88388 3.89452 3.92186 Alpha virt. eigenvalues -- 3.94062 3.96085 3.96862 3.99190 4.03261 Alpha virt. eigenvalues -- 4.09987 4.12300 4.13967 4.21286 4.22193 Alpha virt. eigenvalues -- 4.24454 4.25134 4.51209 4.54100 4.56664 Alpha virt. eigenvalues -- 4.65384 4.83614 4.88047 5.10028 5.15149 Alpha virt. eigenvalues -- 5.18000 5.25789 5.30872 5.35247 5.46259 Alpha virt. eigenvalues -- 5.74352 5.80402 6.12897 6.84262 6.91206 Alpha virt. eigenvalues -- 6.93477 6.96830 7.00544 7.03392 7.08087 Alpha virt. eigenvalues -- 7.08558 7.11878 7.18810 7.27565 7.29289 Alpha virt. eigenvalues -- 7.34538 7.49390 7.60687 23.68761 23.94282 Alpha virt. eigenvalues -- 23.97090 24.00975 24.04591 24.07888 24.14142 Alpha virt. eigenvalues -- 24.14712 24.23748 50.02015 50.07718 50.10059 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.280774 0.457868 0.389371 0.183278 0.083504 -0.629616 2 H 0.457868 0.579382 -0.049202 -0.042837 -0.046064 0.023978 3 H 0.389371 -0.049202 0.606142 -0.050654 0.029696 0.000997 4 O 0.183278 -0.042837 -0.050654 8.625085 0.508649 -0.884543 5 C 0.083504 -0.046064 0.029696 0.508649 10.749679 -8.296677 6 C -0.629616 0.023978 0.000997 -0.884543 -8.296677 22.592537 7 C -0.096486 0.006248 -0.017877 -0.141587 -0.675966 0.664898 8 C -0.061651 0.000185 0.000188 -0.062412 -1.597201 2.303647 9 C 0.011545 -0.000063 -0.000094 0.024235 0.451227 -1.569195 10 C -0.011779 -0.000332 -0.000144 0.072776 -0.148843 -0.156203 11 C 0.252209 -0.013693 0.016970 0.402288 4.094698 -8.476473 12 H -0.000491 0.000058 -0.000053 0.002841 -0.023274 -0.065086 13 H 0.000041 -0.000000 0.000000 0.000098 -0.001444 0.022116 14 H 0.000025 -0.000000 0.000000 0.000005 0.000528 -0.006004 15 H -0.000069 0.000000 0.000000 0.000022 0.000870 0.013531 16 H 0.000730 -0.000002 0.000034 0.000417 0.008098 -0.118355 17 O -0.047237 0.007915 -0.012721 -0.091027 0.177794 0.236546 18 C 0.061670 -0.046837 -0.022701 -0.015021 0.149179 -0.274834 19 H -0.051324 -0.007974 0.007877 -0.001147 0.008580 -0.003789 20 H -0.052235 -0.003454 -0.003243 0.010327 0.001731 0.001014 21 H -0.030782 0.006999 -0.008182 0.000151 -0.012917 -0.000755 22 O -0.058933 0.009819 -0.000473 -0.122530 0.516562 -0.420460 23 H -0.004069 0.000149 0.000258 0.008078 0.033141 0.002413 7 8 9 10 11 12 1 C -0.096486 -0.061651 0.011545 -0.011779 0.252209 -0.000491 2 H 0.006248 0.000185 -0.000063 -0.000332 -0.013693 0.000058 3 H -0.017877 0.000188 -0.000094 -0.000144 0.016970 -0.000053 4 O -0.141587 -0.062412 0.024235 0.072776 0.402288 0.002841 5 C -0.675966 -1.597201 0.451227 -0.148843 4.094698 -0.023274 6 C 0.664898 2.303647 -1.569195 -0.156203 -8.476473 -0.065086 7 C 11.885747 -0.880269 0.400219 -1.049768 -4.074337 0.019697 8 C -0.880269 7.083868 -0.066531 0.695888 -1.487066 -0.008249 9 C 0.400219 -0.066531 5.657561 0.056133 0.788012 0.029957 10 C -1.049768 0.695888 0.056133 6.928270 -0.517039 -0.084115 11 C -4.074337 -1.487066 0.788012 -0.517039 14.744062 0.465186 12 H 0.019697 -0.008249 0.029957 -0.084115 0.465186 0.557436 13 H -0.019141 0.031330 -0.086022 0.460629 -0.067716 -0.005367 14 H 0.029456 -0.080508 0.456065 -0.075296 0.017284 -0.000367 15 H -0.057212 0.449828 -0.079445 0.025151 -0.012900 0.000098 16 H 0.466657 -0.064805 0.035278 -0.014350 0.020247 -0.000372 17 O 0.001474 0.045806 -0.006198 0.002989 -0.134233 0.000124 18 C 0.016557 -0.015983 0.006982 -0.001347 0.056128 -0.000586 19 H -0.001988 0.000121 -0.000008 -0.000508 0.005573 0.000057 20 H 0.000076 0.000003 -0.000019 0.000116 -0.001302 -0.000018 21 H 0.000179 -0.000165 0.000126 0.000099 0.001005 0.000061 22 O -0.215827 -0.104305 0.021262 0.030713 0.300098 0.001388 23 H -0.041659 -0.003960 0.000165 -0.003079 0.036753 0.000049 13 14 15 16 17 18 1 C 0.000041 0.000025 -0.000069 0.000730 -0.047237 0.061670 2 H -0.000000 -0.000000 0.000000 -0.000002 0.007915 -0.046837 3 H 0.000000 0.000000 0.000000 0.000034 -0.012721 -0.022701 4 O 0.000098 0.000005 0.000022 0.000417 -0.091027 -0.015021 5 C -0.001444 0.000528 0.000870 0.008098 0.177794 0.149179 6 C 0.022116 -0.006004 0.013531 -0.118355 0.236546 -0.274834 7 C -0.019141 0.029456 -0.057212 0.466657 0.001474 0.016557 8 C 0.031330 -0.080508 0.449828 -0.064805 0.045806 -0.015983 9 C -0.086022 0.456065 -0.079445 0.035278 -0.006198 0.006982 10 C 0.460629 -0.075296 0.025151 -0.014350 0.002989 -0.001347 11 C -0.067716 0.017284 -0.012900 0.020247 -0.134233 0.056128 12 H -0.005367 -0.000367 0.000098 -0.000372 0.000124 -0.000586 13 H 0.570062 -0.005187 -0.000376 0.000099 0.000032 -0.000090 14 H -0.005187 0.568234 -0.005257 -0.000355 -0.000003 -0.000003 15 H -0.000376 -0.005257 0.570083 -0.005548 0.000131 0.000001 16 H 0.000099 -0.000355 -0.005548 0.556143 0.008360 -0.000049 17 O 0.000032 -0.000003 0.000131 0.008360 8.570852 0.001215 18 C -0.000090 -0.000003 0.000001 -0.000049 0.001215 5.409947 19 H 0.000000 0.000000 0.000000 0.000000 -0.000633 0.420940 20 H -0.000000 0.000000 -0.000000 -0.000000 0.000502 0.419317 21 H -0.000000 0.000000 -0.000000 0.000000 0.000173 0.419668 22 O 0.000034 -0.000004 0.000022 -0.001153 -0.048522 -0.047607 23 H 0.000002 -0.000000 -0.000001 -0.000008 -0.022645 0.000029 19 20 21 22 23 1 C -0.051324 -0.052235 -0.030782 -0.058933 -0.004069 2 H -0.007974 -0.003454 0.006999 0.009819 0.000149 3 H 0.007877 -0.003243 -0.008182 -0.000473 0.000258 4 O -0.001147 0.010327 0.000151 -0.122530 0.008078 5 C 0.008580 0.001731 -0.012917 0.516562 0.033141 6 C -0.003789 0.001014 -0.000755 -0.420460 0.002413 7 C -0.001988 0.000076 0.000179 -0.215827 -0.041659 8 C 0.000121 0.000003 -0.000165 -0.104305 -0.003960 9 C -0.000008 -0.000019 0.000126 0.021262 0.000165 10 C -0.000508 0.000116 0.000099 0.030713 -0.003079 11 C 0.005573 -0.001302 0.001005 0.300098 0.036753 12 H 0.000057 -0.000018 0.000061 0.001388 0.000049 13 H 0.000000 -0.000000 -0.000000 0.000034 0.000002 14 H 0.000000 0.000000 0.000000 -0.000004 -0.000000 15 H 0.000000 -0.000000 -0.000000 0.000022 -0.000001 16 H 0.000000 -0.000000 0.000000 -0.001153 -0.000008 17 O -0.000633 0.000502 0.000173 -0.048522 -0.022645 18 C 0.420940 0.419317 0.419668 -0.047607 0.000029 19 H 0.564227 -0.027176 -0.034357 0.000268 0.000007 20 H -0.027176 0.550916 -0.027121 0.000021 -0.000002 21 H -0.034357 -0.027121 0.562047 -0.000015 0.000010 22 O 0.000268 0.000021 -0.000015 8.829812 0.216162 23 H 0.000007 -0.000002 0.000010 0.216162 0.547334 Mulliken charges: 1 1 C 0.323656 2 H 0.117856 3 H 0.113811 4 O -0.426492 5 C -0.011549 6 C 1.040313 7 C -0.219091 8 C -0.177761 9 C -0.131190 10 C -0.209962 11 C -0.415755 12 H 0.111026 13 H 0.100898 14 H 0.101387 15 H 0.101071 16 H 0.108933 17 O -0.690693 18 C -0.536574 19 H 0.121250 20 H 0.130548 21 H 0.123777 22 O -0.906332 23 H 0.230872 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.555323 4 O -0.426492 5 C -0.011549 6 C 1.040313 7 C -0.110158 8 C -0.076690 9 C -0.029803 10 C -0.109064 11 C -0.304729 17 O -0.690693 18 C -0.160999 22 O -0.675460 APT charges: 1 1 C -0.476150 2 H 0.345343 3 H 0.363305 4 O -0.197350 5 C 0.157632 6 C -0.326615 7 C -0.351733 8 C -0.470034 9 C -0.468878 10 C -0.567037 11 C -0.566386 12 H 0.251649 13 H 0.596625 14 H 0.836279 15 H 0.710679 16 H 0.358018 17 O -0.500593 18 C -1.359823 19 H 0.265434 20 H 0.762579 21 H 0.285592 22 O -1.237075 23 H 0.588538 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.232498 4 O -0.197350 5 C 0.157632 6 C -0.326615 7 C 0.006285 8 C 0.240645 9 C 0.367402 10 C 0.029588 11 C -0.314737 17 O -0.500593 18 C -0.046218 22 O -0.648537 Electronic spatial extent (au): = 2441.6175 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4596 Y= 5.1748 Z= -4.7214 Tot= 7.4243 Quadrupole moment (field-independent basis, Debye-Ang): XX= -69.4686 YY= -79.5504 ZZ= -93.1291 XY= 3.8628 XZ= -2.3657 YZ= 3.0338 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.2474 YY= 1.1656 ZZ= -12.4130 XY= 3.8628 XZ= -2.3657 YZ= 3.0338 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 11.3605 YYY= 11.5062 ZZZ= -33.9005 XYY= -9.3912 XXY= 4.3376 XXZ= -8.3731 XZZ= 2.7023 YZZ= 11.0781 YYZ= 7.7233 XYZ= -6.8548 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2260.4703 YYYY= -628.7797 ZZZZ= -402.9073 XXXY= -5.5502 XXXZ= -2.1854 YYYX= -0.1858 YYYZ= -9.0585 ZZZX= -27.3543 ZZZY= 22.2294 XXYY= -504.1993 XXZZ= -495.1976 YYZZ= -166.6196 XXYZ= 12.1732 YYXZ= 8.7771 ZZXY= 11.5670 N-N= 6.892129881993D+02 E-N=-2.739222268183D+03 KE= 5.731840493577D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 220.720 -6.209 208.519 6.888 17.048 163.588 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 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 -0.000010539 -0.000237636 -0.000188169 2 1 -0.000139036 -0.000079133 0.000135047 3 1 -0.000018583 0.000025965 0.000006032 4 8 -0.000068010 -0.002155695 0.001433666 5 6 0.000301708 0.001222710 0.001736674 6 6 -0.001015719 -0.000025556 -0.000012183 7 6 -0.000211224 0.000016391 0.000058162 8 6 0.000334878 0.000029047 -0.000000529 9 6 -0.000173473 0.000409840 -0.000026798 10 6 -0.000070536 -0.000488976 -0.000154320 11 6 0.000524746 0.000372061 0.000644612 12 1 0.000092750 -0.000051321 0.000110553 13 1 -0.000013335 -0.000019593 0.000010136 14 1 -0.000006853 -0.000000503 -0.000012625 15 1 -0.000002481 0.000010664 -0.000023037 16 1 -0.000016043 -0.000053280 0.000068114 17 8 0.004359957 0.000133326 -0.001758422 18 6 -0.000051877 -0.000002108 0.000047173 19 1 0.000041984 -0.000018031 0.000001148 20 1 0.000012489 -0.000002581 0.000011965 21 1 0.000021606 -0.000002066 0.000024520 22 8 -0.006225462 0.000930654 0.000888395 23 1 0.002333052 -0.000014180 -0.003000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.006225462 RMS 0.001148103 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006882233 RMS 0.000986752 Search for a saddle point. Step number 1 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01390 0.00036 0.00232 0.00276 0.00317 Eigenvalues --- 0.00655 0.01658 0.01727 0.01795 0.02042 Eigenvalues --- 0.02350 0.02415 0.02626 0.02851 0.02889 Eigenvalues --- 0.02935 0.04321 0.04447 0.04638 0.06082 Eigenvalues --- 0.08692 0.09208 0.09804 0.10638 0.10908 Eigenvalues --- 0.11085 0.11463 0.12173 0.12248 0.12323 Eigenvalues --- 0.12531 0.13222 0.15875 0.16256 0.18686 Eigenvalues --- 0.19372 0.19484 0.19592 0.22016 0.23293 Eigenvalues --- 0.23779 0.28357 0.28940 0.30400 0.31687 Eigenvalues --- 0.32649 0.33172 0.33358 0.34154 0.35030 Eigenvalues --- 0.35254 0.35380 0.35638 0.36027 0.36493 Eigenvalues --- 0.39000 0.40591 0.41085 0.45383 0.45626 Eigenvalues --- 0.49950 0.51938 0.69493 Eigenvectors required to have negative eigenvalues: R8 D14 D18 D17 D19 1 0.88834 0.20707 -0.17370 0.14990 -0.14278 A38 D16 A13 A12 R5 1 0.13110 0.11897 -0.09926 -0.09354 -0.08633 RFO step: Lambda0=7.375207635D-05 Lambda=-1.35996776D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02378320 RMS(Int)= 0.00147786 Iteration 2 RMS(Cart)= 0.00160957 RMS(Int)= 0.00002789 Iteration 3 RMS(Cart)= 0.00000280 RMS(Int)= 0.00002775 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002775 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06398 0.00014 0.00000 -0.00021 -0.00021 2.06377 R2 2.06443 -0.00002 0.00000 -0.00025 -0.00025 2.06417 R3 2.70882 -0.00032 0.00000 0.00127 0.00127 2.71009 R4 2.86423 -0.00006 0.00000 -0.00060 -0.00060 2.86363 R5 2.60689 -0.00254 0.00000 -0.01390 -0.01390 2.59300 R6 2.84964 -0.00017 0.00000 -0.00435 -0.00435 2.84528 R7 2.32860 0.00360 0.00000 0.00220 0.00220 2.33080 R8 3.90437 0.00014 0.00000 0.08708 0.08708 3.99145 R9 2.63733 -0.00011 0.00000 -0.00020 -0.00020 2.63713 R10 2.64138 -0.00072 0.00000 -0.00138 -0.00138 2.64000 R11 2.62886 -0.00017 0.00000 0.00000 0.00000 2.62886 R12 2.04566 0.00002 0.00000 0.00006 0.00006 2.04572 R13 2.63211 0.00016 0.00000 0.00002 0.00002 2.63213 R14 2.04869 -0.00001 0.00000 -0.00009 -0.00009 2.04860 R15 2.63291 -0.00029 0.00000 -0.00005 -0.00005 2.63286 R16 2.04793 0.00001 0.00000 0.00004 0.00004 2.04797 R17 2.62949 0.00027 0.00000 -0.00012 -0.00012 2.62937 R18 2.04868 0.00000 0.00000 -0.00002 -0.00002 2.04866 R19 2.04421 -0.00009 0.00000 -0.00035 -0.00035 2.04385 R20 2.06399 -0.00003 0.00000 -0.00021 -0.00021 2.06378 R21 2.06461 0.00001 0.00000 -0.00007 -0.00007 2.06454 R22 2.06442 -0.00003 0.00000 -0.00013 -0.00013 2.06430 R23 1.82389 -0.00044 0.00000 -0.00156 -0.00156 1.82234 A1 1.88579 0.00006 0.00000 0.00154 0.00154 1.88733 A2 1.89654 -0.00014 0.00000 -0.00298 -0.00298 1.89356 A3 1.94455 -0.00006 0.00000 0.00029 0.00029 1.94484 A4 1.91078 0.00002 0.00000 0.00007 0.00007 1.91084 A5 1.94017 0.00000 0.00000 0.00089 0.00089 1.94105 A6 1.88551 0.00011 0.00000 0.00008 0.00007 1.88559 A7 2.02024 -0.00046 0.00000 0.00136 0.00136 2.02160 A8 1.92550 -0.00019 0.00000 0.00462 0.00443 1.92993 A9 2.11434 0.00002 0.00000 0.00387 0.00377 2.11811 A10 1.71285 -0.00223 0.00000 -0.01609 -0.01606 1.69678 A11 2.13010 0.00008 0.00000 0.00440 0.00431 2.13441 A12 1.63653 -0.00152 0.00000 -0.01754 -0.01753 1.61900 A13 1.79839 0.00347 0.00000 0.00607 0.00610 1.80449 A14 2.06893 0.00023 0.00000 0.00150 0.00149 2.07043 A15 2.14157 -0.00047 0.00000 -0.00289 -0.00289 2.13868 A16 2.07215 0.00023 0.00000 0.00130 0.00130 2.07344 A17 2.10837 -0.00006 0.00000 -0.00062 -0.00062 2.10775 A18 2.07095 0.00007 0.00000 0.00106 0.00106 2.07201 A19 2.10386 -0.00001 0.00000 -0.00044 -0.00044 2.10342 A20 2.09733 -0.00011 0.00000 -0.00045 -0.00045 2.09688 A21 2.09087 0.00006 0.00000 0.00032 0.00032 2.09119 A22 2.09498 0.00005 0.00000 0.00013 0.00013 2.09511 A23 2.08399 0.00007 0.00000 0.00057 0.00057 2.08456 A24 2.09987 -0.00003 0.00000 -0.00027 -0.00027 2.09960 A25 2.09931 -0.00004 0.00000 -0.00030 -0.00030 2.09901 A26 2.10032 -0.00011 0.00000 -0.00024 -0.00024 2.10008 A27 2.09388 0.00004 0.00000 -0.00006 -0.00006 2.09382 A28 2.08899 0.00007 0.00000 0.00030 0.00030 2.08929 A29 2.10403 -0.00002 0.00000 -0.00051 -0.00051 2.10352 A30 2.08625 -0.00010 0.00000 -0.00070 -0.00070 2.08555 A31 2.09289 0.00012 0.00000 0.00120 0.00120 2.09409 A32 1.93977 -0.00003 0.00000 -0.00044 -0.00044 1.93933 A33 1.91659 -0.00002 0.00000 -0.00062 -0.00062 1.91597 A34 1.93891 0.00000 0.00000 0.00030 0.00030 1.93921 A35 1.88823 0.00002 0.00000 0.00021 0.00021 1.88844 A36 1.89199 0.00002 0.00000 0.00047 0.00047 1.89246 A37 1.88679 0.00001 0.00000 0.00011 0.00011 1.88690 A38 1.81151 -0.00688 0.00000 -0.15163 -0.15163 1.65988 D1 -0.98077 0.00001 0.00000 0.00813 0.00813 -0.97264 D2 1.07517 0.00001 0.00000 0.00831 0.00831 1.08348 D3 -3.09285 0.00010 0.00000 0.00947 0.00947 -3.08338 D4 -1.02079 0.00006 0.00000 0.00169 0.00169 -1.01910 D5 1.06786 0.00005 0.00000 0.00126 0.00126 1.06912 D6 -3.12901 0.00005 0.00000 0.00119 0.00119 -3.12782 D7 -3.12524 0.00003 0.00000 -0.00108 -0.00108 -3.12632 D8 -1.03658 0.00002 0.00000 -0.00151 -0.00151 -1.03809 D9 1.04972 0.00002 0.00000 -0.00158 -0.00158 1.04814 D10 1.06114 -0.00008 0.00000 -0.00175 -0.00175 1.05940 D11 -3.13339 -0.00009 0.00000 -0.00217 -0.00217 -3.13556 D12 -1.04708 -0.00008 0.00000 -0.00224 -0.00224 -1.04932 D13 -3.07598 -0.00102 0.00000 -0.02172 -0.02175 -3.09773 D14 -0.41892 -0.00119 0.00000 0.00503 0.00504 -0.41387 D15 1.51237 0.00153 0.00000 0.00270 0.00270 1.51507 D16 2.82974 0.00081 0.00000 -0.01322 -0.01319 2.81656 D17 -0.27631 0.00081 0.00000 -0.00995 -0.00992 -0.28623 D18 0.17781 0.00099 0.00000 -0.04007 -0.04010 0.13771 D19 -2.92824 0.00099 0.00000 -0.03680 -0.03683 -2.96507 D20 -1.70605 -0.00220 0.00000 -0.03670 -0.03670 -1.74275 D21 1.47108 -0.00220 0.00000 -0.03343 -0.03343 1.43765 D22 -2.17656 -0.00048 0.00000 -0.04046 -0.04035 -2.21691 D23 2.16647 0.00026 0.00000 -0.04000 -0.04011 2.12636 D24 -0.00000 -0.00015 0.00000 -0.04038 -0.04038 -0.04038 D25 -3.12818 0.00015 0.00000 0.00599 0.00599 -3.12218 D26 0.01669 0.00006 0.00000 0.00493 0.00494 0.02163 D27 -0.02069 0.00014 0.00000 0.00276 0.00276 -0.01793 D28 3.12418 0.00005 0.00000 0.00171 0.00171 3.12589 D29 3.12429 -0.00008 0.00000 -0.00485 -0.00484 3.11944 D30 -0.02256 -0.00007 0.00000 -0.00689 -0.00689 -0.02945 D31 0.01830 -0.00009 0.00000 -0.00157 -0.00157 0.01672 D32 -3.12855 -0.00007 0.00000 -0.00362 -0.00362 -3.13217 D33 0.00987 -0.00010 0.00000 -0.00170 -0.00170 0.00817 D34 -3.13603 -0.00008 0.00000 -0.00183 -0.00183 -3.13786 D35 -3.13506 -0.00001 0.00000 -0.00063 -0.00062 -3.13568 D36 0.00222 0.00001 0.00000 -0.00076 -0.00076 0.00147 D37 0.00365 -0.00000 0.00000 -0.00061 -0.00061 0.00304 D38 3.14011 0.00002 0.00000 -0.00018 -0.00018 3.13994 D39 -3.13362 -0.00002 0.00000 -0.00048 -0.00047 -3.13409 D40 0.00284 0.00000 0.00000 -0.00004 -0.00004 0.00280 D41 -0.00599 0.00006 0.00000 0.00178 0.00178 -0.00421 D42 3.13349 0.00003 0.00000 0.00178 0.00178 3.13528 D43 3.14073 0.00003 0.00000 0.00135 0.00135 -3.14110 D44 -0.00297 0.00001 0.00000 0.00135 0.00135 -0.00162 D45 -0.00513 -0.00001 0.00000 -0.00068 -0.00068 -0.00581 D46 -3.14145 -0.00002 0.00000 0.00138 0.00138 -3.14007 D47 3.13856 0.00001 0.00000 -0.00068 -0.00068 3.13789 D48 0.00225 -0.00000 0.00000 0.00138 0.00138 0.00363 Item Value Threshold Converged? Maximum Force 0.006882 0.000450 NO RMS Force 0.000987 0.000300 NO Maximum Displacement 0.175964 0.001800 NO RMS Displacement 0.024549 0.001200 NO Predicted change in Energy=-6.685597D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004724 -0.001915 0.001697 2 1 0 -0.009357 -0.010958 1.093670 3 1 0 1.047058 0.005638 -0.324849 4 8 0 -0.636101 -1.194486 -0.471386 5 6 0 -0.118864 -2.376558 -0.004497 6 6 0 -0.836500 -3.548140 -0.620451 7 6 0 -0.222214 -4.800753 -0.587927 8 6 0 -0.834910 -5.908946 -1.163917 9 6 0 -2.071315 -5.777123 -1.791605 10 6 0 -2.684880 -4.527186 -1.839936 11 6 0 -2.070927 -3.420375 -1.261980 12 1 0 -2.552865 -2.452932 -1.301510 13 1 0 -3.644468 -4.413636 -2.331439 14 1 0 -2.550185 -6.638447 -2.242487 15 1 0 -0.345474 -6.875529 -1.126714 16 1 0 0.741197 -4.895205 -0.103330 17 8 0 1.044641 -2.453750 0.397486 18 6 0 -0.751988 1.188548 -0.551954 19 1 0 -1.789835 1.187749 -0.212000 20 1 0 -0.282631 2.115056 -0.213050 21 1 0 -0.746389 1.184857 -1.644311 22 8 0 -1.257826 -2.481658 1.771182 23 1 0 -0.498093 -2.597655 2.353677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092100 0.000000 3 H 1.092313 1.768752 0.000000 4 O 1.434117 2.059841 2.072388 0.000000 5 C 2.377865 2.610369 2.671489 1.372156 0.000000 6 C 3.697356 4.016719 4.032928 2.366868 1.505658 7 C 4.840248 5.080867 4.978118 3.631810 2.495555 8 C 6.079199 6.369027 6.263238 4.769199 3.786125 9 C 6.393661 6.769427 6.731712 4.980299 4.309253 10 C 5.577066 6.013384 6.063773 4.144553 3.818177 11 C 4.194172 4.628529 4.726268 2.763756 2.545853 12 H 3.774533 4.262576 4.467424 2.438602 2.759065 13 H 6.182509 6.658001 6.750319 4.782572 4.689801 14 H 7.457042 7.842790 7.794957 6.036326 5.392923 15 H 6.974419 7.222563 7.066300 5.726095 4.642355 16 H 4.949516 5.084488 4.915372 3.965821 2.663280 17 O 2.692503 2.750058 2.563272 2.272791 1.233408 18 C 1.515370 2.167577 2.165045 2.387211 3.662040 19 H 2.163657 2.512324 3.075399 2.659592 3.942015 20 H 2.147150 2.510404 2.496040 3.338375 4.499434 21 H 2.163780 3.077292 2.519521 2.655031 3.970699 22 O 3.297611 2.849923 3.986537 2.659411 2.112183 23 H 3.538714 2.918473 4.042168 3.157358 2.398684 6 7 8 9 10 6 C 0.000000 7 C 1.395509 0.000000 8 C 2.422553 1.391134 0.000000 9 C 2.804414 2.412740 1.392862 0.000000 10 C 2.421194 2.776165 2.405961 1.393248 0.000000 11 C 1.397030 2.403650 2.780349 2.415526 1.391403 12 H 2.146912 3.384288 3.861908 3.394456 2.147059 13 H 3.400183 3.860249 3.390085 2.150658 1.084103 14 H 3.888150 3.396195 2.153521 1.083739 2.153511 15 H 3.401313 2.147133 1.084073 2.151070 3.390607 16 H 2.138020 1.082550 2.153284 3.396804 3.858658 17 O 2.402619 2.843305 4.231911 5.054316 4.818145 18 C 4.737937 6.012793 7.124311 7.197079 6.169651 19 H 4.848126 6.201687 7.223650 7.147296 6.009307 20 H 5.704781 6.926225 8.098998 8.244860 7.248237 21 H 4.843311 6.100675 7.110601 7.088462 6.035185 22 O 2.652321 3.466423 4.532104 4.920905 4.388717 23 H 3.140602 3.685483 4.842682 5.455952 5.107985 11 12 13 14 15 11 C 0.000000 12 H 1.081561 0.000000 13 H 2.146239 2.469152 0.000000 14 H 3.398098 4.289986 2.480958 0.000000 15 H 3.864398 4.945957 4.289014 2.482319 0.000000 16 H 3.380183 4.272140 4.942716 4.295123 2.479889 17 O 3.659912 3.978523 5.768530 6.115875 4.879317 18 C 4.846226 4.131026 6.551143 8.206904 8.094748 19 H 4.734583 3.876056 6.269546 8.120983 8.242532 20 H 5.910943 5.215862 7.642862 9.267374 9.037109 21 H 4.807155 4.076073 6.341461 8.050812 8.086931 22 O 3.277559 3.334575 5.124461 5.921032 5.341936 23 H 4.027859 4.195644 5.928556 6.454751 5.516939 16 17 18 19 20 16 H 0.000000 17 O 2.510697 0.000000 18 C 6.280360 4.170809 0.000000 19 H 6.589406 4.654702 1.092106 0.000000 20 H 7.085480 4.796707 1.092505 1.769622 0.000000 21 H 6.446292 4.540505 1.092378 1.772090 1.768856 22 O 3.651725 2.681263 4.373014 4.204830 5.100781 23 H 3.584894 2.495480 4.779381 4.751903 5.370675 21 22 23 21 H 0.000000 22 O 5.036913 0.000000 23 H 5.509351 0.964338 0.000000 Stoichiometry C9H11O3(1-) Framework group C1[X(C9H11O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.919722 0.039554 -0.329824 2 1 0 3.175030 -0.634612 0.490542 3 1 0 3.080532 -0.492795 -1.269980 4 8 0 1.535395 0.395239 -0.212274 5 6 0 0.650257 -0.652491 -0.172202 6 6 0 -0.766410 -0.146335 -0.110018 7 6 0 -1.802559 -1.015151 -0.454982 8 6 0 -3.126142 -0.587365 -0.435474 9 6 0 -3.432259 0.723717 -0.078510 10 6 0 -2.402338 1.600998 0.254327 11 6 0 -1.079296 1.170640 0.235484 12 1 0 -0.284241 1.855964 0.496234 13 1 0 -2.630377 2.624965 0.527767 14 1 0 -4.462371 1.060091 -0.063945 15 1 0 -3.919275 -1.276267 -0.702998 16 1 0 -1.557334 -2.031217 -0.736747 17 8 0 0.936395 -1.753103 -0.649769 18 6 0 3.737911 1.313852 -0.274340 19 1 0 3.587756 1.836887 0.672541 20 1 0 4.800006 1.075576 -0.367851 21 1 0 3.468594 1.990067 -1.088890 22 8 0 0.730093 -0.987814 1.911665 23 1 0 0.933296 -1.927741 1.839591 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8246107 0.5489451 0.4904171 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 414 symmetry adapted cartesian basis functions of A symmetry. There are 390 symmetry adapted basis functions of A symmetry. 390 basis functions, 592 primitive gaussians, 414 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 689.1283225034 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 390 RedAO= T EigKep= 1.44D-06 NBF= 390 NBsUse= 390 1.00D-06 EigRej= -1.00D+00 NBFU= 390 Initial guess from the checkpoint file: "/scratch/webmo-13362/556511/Gau-30663.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999944 0.010589 0.000231 0.000215 Ang= 1.21 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. Inv3: Mode=1 IEnd= 10795827. Iteration 1 A*A^-1 deviation from unit magnitude is 5.66D-15 for 1889. Iteration 1 A*A^-1 deviation from orthogonality is 4.42D-15 for 1885 402. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 1889. Iteration 1 A^-1*A deviation from orthogonality is 6.78D-15 for 1851 1835. Error on total polarization charges = 0.02277 SCF Done: E(RB3LYP) = -575.553835910 A.U. after 13 cycles NFock= 13 Conv=0.26D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000033910 0.000099809 -0.000014229 2 1 0.000021774 -0.000028356 0.000042847 3 1 -0.000001203 -0.000022625 -0.000001034 4 8 0.000108191 -0.000083465 0.000009298 5 6 0.000471273 0.000095518 -0.000514981 6 6 -0.000010296 -0.000061295 0.000120559 7 6 0.000020401 0.000064859 -0.000028652 8 6 -0.000023655 -0.000019907 -0.000017139 9 6 0.000031530 -0.000009670 0.000010220 10 6 0.000011985 0.000055676 -0.000003526 11 6 -0.000004074 0.000001785 -0.000021873 12 1 -0.000016016 -0.000014695 0.000018185 13 1 -0.000000810 0.000002459 0.000005914 14 1 -0.000003105 0.000000265 0.000004506 15 1 -0.000003977 0.000002690 0.000002853 16 1 -0.000008550 -0.000006949 0.000013659 17 8 0.000030783 0.000048741 -0.000145284 18 6 -0.000005898 -0.000001178 0.000000111 19 1 0.000003662 0.000001233 -0.000002982 20 1 0.000005229 -0.000003790 -0.000001072 21 1 0.000005798 0.000001269 -0.000001914 22 8 -0.000691864 -0.000053879 0.000744543 23 1 0.000092731 -0.000068495 -0.000220009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000744543 RMS 0.000156204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000770259 RMS 0.000095310 Search for a saddle point. Step number 2 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.01648 0.00048 0.00237 0.00292 0.00341 Eigenvalues --- 0.00655 0.01660 0.01727 0.01796 0.02041 Eigenvalues --- 0.02350 0.02415 0.02628 0.02843 0.02861 Eigenvalues --- 0.02933 0.04321 0.04447 0.04638 0.06082 Eigenvalues --- 0.08687 0.09185 0.09743 0.10638 0.10887 Eigenvalues --- 0.11081 0.11463 0.12168 0.12232 0.12323 Eigenvalues --- 0.12531 0.13222 0.15873 0.16256 0.18683 Eigenvalues --- 0.19372 0.19482 0.19592 0.22013 0.23293 Eigenvalues --- 0.23779 0.28356 0.28939 0.30400 0.31685 Eigenvalues --- 0.32649 0.33172 0.33358 0.34154 0.35029 Eigenvalues --- 0.35254 0.35380 0.35638 0.36027 0.36493 Eigenvalues --- 0.39000 0.40591 0.41084 0.45382 0.45626 Eigenvalues --- 0.49950 0.51938 0.69493 Eigenvectors required to have negative eigenvalues: R8 D14 D18 D19 D17 1 0.89766 0.20008 -0.17860 -0.14953 0.13956 D16 A13 A12 A38 D13 1 0.11048 -0.09680 -0.09647 0.08919 -0.08689 RFO step: Lambda0=2.558907048D-05 Lambda=-1.62410569D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01424650 RMS(Int)= 0.00035967 Iteration 2 RMS(Cart)= 0.00034881 RMS(Int)= 0.00000483 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000483 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06377 0.00004 0.00000 0.00029 0.00029 2.06406 R2 2.06417 -0.00000 0.00000 -0.00000 -0.00000 2.06417 R3 2.71009 0.00004 0.00000 -0.00050 -0.00050 2.70959 R4 2.86363 0.00000 0.00000 0.00013 0.00013 2.86376 R5 2.59300 -0.00007 0.00000 0.00286 0.00286 2.59586 R6 2.84528 -0.00006 0.00000 0.00141 0.00141 2.84669 R7 2.33080 -0.00002 0.00000 0.00216 0.00216 2.33296 R8 3.99145 0.00077 0.00000 -0.03158 -0.03158 3.95987 R9 2.63713 -0.00004 0.00000 -0.00004 -0.00004 2.63709 R10 2.64000 -0.00001 0.00000 0.00017 0.00017 2.64017 R11 2.62886 0.00001 0.00000 0.00012 0.00012 2.62899 R12 2.04572 0.00000 0.00000 0.00003 0.00003 2.04576 R13 2.63213 -0.00002 0.00000 -0.00004 -0.00004 2.63208 R14 2.04860 -0.00000 0.00000 0.00003 0.00003 2.04863 R15 2.63286 0.00002 0.00000 0.00007 0.00007 2.63293 R16 2.04797 -0.00000 0.00000 0.00001 0.00001 2.04798 R17 2.62937 -0.00004 0.00000 -0.00004 -0.00004 2.62933 R18 2.04866 -0.00000 0.00000 0.00004 0.00004 2.04869 R19 2.04385 -0.00001 0.00000 0.00001 0.00001 2.04386 R20 2.06378 -0.00001 0.00000 0.00003 0.00003 2.06381 R21 2.06454 -0.00000 0.00000 0.00003 0.00003 2.06456 R22 2.06430 0.00001 0.00000 0.00007 0.00007 2.06436 R23 1.82234 -0.00005 0.00000 -0.00028 -0.00028 1.82205 A1 1.88733 -0.00001 0.00000 0.00008 0.00008 1.88741 A2 1.89356 -0.00002 0.00000 -0.00021 -0.00021 1.89336 A3 1.94484 0.00004 0.00000 0.00010 0.00010 1.94494 A4 1.91084 -0.00002 0.00000 0.00025 0.00025 1.91109 A5 1.94105 -0.00000 0.00000 -0.00034 -0.00034 1.94071 A6 1.88559 0.00001 0.00000 0.00013 0.00013 1.88571 A7 2.02160 0.00005 0.00000 0.00012 0.00012 2.02172 A8 1.92993 0.00008 0.00000 -0.00139 -0.00141 1.92852 A9 2.11811 -0.00009 0.00000 -0.00150 -0.00153 2.11659 A10 1.69678 0.00011 0.00000 0.00132 0.00132 1.69810 A11 2.13441 -0.00000 0.00000 -0.00266 -0.00270 2.13171 A12 1.61900 -0.00028 0.00000 0.00553 0.00553 1.62453 A13 1.80449 0.00018 0.00000 0.00477 0.00478 1.80927 A14 2.07043 -0.00002 0.00000 0.00005 0.00005 2.07048 A15 2.13868 -0.00000 0.00000 0.00036 0.00036 2.13904 A16 2.07344 0.00002 0.00000 -0.00039 -0.00039 2.07306 A17 2.10775 -0.00001 0.00000 0.00021 0.00021 2.10796 A18 2.07201 0.00001 0.00000 -0.00017 -0.00017 2.07184 A19 2.10342 0.00000 0.00000 -0.00004 -0.00004 2.10338 A20 2.09688 -0.00001 0.00000 0.00009 0.00009 2.09697 A21 2.09119 0.00000 0.00000 -0.00005 -0.00005 2.09114 A22 2.09511 0.00001 0.00000 -0.00003 -0.00003 2.09507 A23 2.08456 0.00001 0.00000 -0.00023 -0.00023 2.08433 A24 2.09960 -0.00000 0.00000 0.00012 0.00012 2.09973 A25 2.09901 -0.00000 0.00000 0.00011 0.00011 2.09912 A26 2.10008 -0.00000 0.00000 0.00009 0.00009 2.10017 A27 2.09382 0.00000 0.00000 -0.00003 -0.00003 2.09379 A28 2.08929 -0.00000 0.00000 -0.00006 -0.00006 2.08923 A29 2.10352 -0.00001 0.00000 0.00021 0.00021 2.10373 A30 2.08555 0.00002 0.00000 -0.00001 -0.00001 2.08554 A31 2.09409 -0.00000 0.00000 -0.00020 -0.00020 2.09389 A32 1.93933 0.00001 0.00000 0.00034 0.00034 1.93967 A33 1.91597 -0.00000 0.00000 0.00012 0.00012 1.91609 A34 1.93921 -0.00001 0.00000 -0.00022 -0.00022 1.93899 A35 1.88844 0.00000 0.00000 -0.00002 -0.00002 1.88842 A36 1.89246 -0.00000 0.00000 -0.00013 -0.00013 1.89233 A37 1.88690 -0.00000 0.00000 -0.00010 -0.00010 1.88680 A38 1.65988 -0.00041 0.00000 -0.01462 -0.01462 1.64526 D1 -0.97264 0.00002 0.00000 -0.01132 -0.01132 -0.98395 D2 1.08348 -0.00002 0.00000 -0.01120 -0.01120 1.07227 D3 -3.08338 -0.00003 0.00000 -0.01140 -0.01140 -3.09478 D4 -1.01910 -0.00000 0.00000 -0.00033 -0.00033 -1.01944 D5 1.06912 0.00000 0.00000 -0.00006 -0.00006 1.06906 D6 -3.12782 -0.00000 0.00000 -0.00025 -0.00025 -3.12807 D7 -3.12632 -0.00001 0.00000 -0.00027 -0.00027 -3.12659 D8 -1.03809 -0.00001 0.00000 0.00001 0.00001 -1.03809 D9 1.04814 -0.00001 0.00000 -0.00018 -0.00018 1.04796 D10 1.05940 0.00001 0.00000 -0.00045 -0.00045 1.05895 D11 -3.13556 0.00002 0.00000 -0.00017 -0.00017 -3.13573 D12 -1.04932 0.00001 0.00000 -0.00036 -0.00036 -1.04968 D13 -3.09773 -0.00007 0.00000 0.00019 0.00019 -3.09754 D14 -0.41387 -0.00009 0.00000 -0.01230 -0.01230 -0.42617 D15 1.51507 0.00018 0.00000 -0.00607 -0.00607 1.50900 D16 2.81656 -0.00002 0.00000 0.00366 0.00367 2.82023 D17 -0.28623 -0.00003 0.00000 0.00277 0.00277 -0.28345 D18 0.13771 0.00002 0.00000 0.01593 0.01592 0.15364 D19 -2.96507 0.00002 0.00000 0.01503 0.01502 -2.95004 D20 -1.74275 -0.00001 0.00000 0.00707 0.00708 -1.73568 D21 1.43765 -0.00001 0.00000 0.00618 0.00618 1.44383 D22 -2.21691 -0.00003 0.00000 -0.06140 -0.06140 -2.27831 D23 2.12636 -0.00008 0.00000 -0.06098 -0.06097 2.06539 D24 -0.04038 -0.00003 0.00000 -0.06100 -0.06100 -0.10139 D25 -3.12218 -0.00001 0.00000 -0.00235 -0.00235 -3.12454 D26 0.02163 0.00001 0.00000 -0.00138 -0.00138 0.02025 D27 -0.01793 -0.00001 0.00000 -0.00147 -0.00147 -0.01940 D28 3.12589 0.00001 0.00000 -0.00050 -0.00050 3.12538 D29 3.11944 0.00001 0.00000 0.00183 0.00183 3.12127 D30 -0.02945 -0.00001 0.00000 0.00094 0.00094 -0.02852 D31 0.01672 0.00000 0.00000 0.00092 0.00092 0.01765 D32 -3.13217 -0.00001 0.00000 0.00003 0.00003 -3.13214 D33 0.00817 0.00001 0.00000 0.00101 0.00101 0.00918 D34 -3.13786 0.00001 0.00000 0.00109 0.00109 -3.13678 D35 -3.13568 -0.00001 0.00000 0.00002 0.00002 -3.13566 D36 0.00147 -0.00001 0.00000 0.00010 0.00010 0.00157 D37 0.00304 -0.00000 0.00000 0.00003 0.00003 0.00308 D38 3.13994 0.00001 0.00000 0.00027 0.00027 3.14020 D39 -3.13409 -0.00001 0.00000 -0.00005 -0.00005 -3.13414 D40 0.00280 0.00000 0.00000 0.00018 0.00018 0.00298 D41 -0.00421 -0.00000 0.00000 -0.00057 -0.00057 -0.00478 D42 3.13528 0.00001 0.00000 -0.00013 -0.00013 3.13514 D43 -3.14110 -0.00001 0.00000 -0.00081 -0.00081 3.14128 D44 -0.00162 0.00000 0.00000 -0.00037 -0.00037 -0.00199 D45 -0.00581 0.00000 0.00000 0.00009 0.00009 -0.00572 D46 -3.14007 0.00002 0.00000 0.00099 0.00099 -3.13908 D47 3.13789 -0.00001 0.00000 -0.00035 -0.00035 3.13754 D48 0.00363 0.00001 0.00000 0.00055 0.00055 0.00418 Item Value Threshold Converged? Maximum Force 0.000770 0.000450 NO RMS Force 0.000095 0.000300 YES Maximum Displacement 0.101189 0.001800 NO RMS Displacement 0.014185 0.001200 NO Predicted change in Energy= 4.594094D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002813 0.001702 0.008225 2 1 0 -0.027458 -0.002771 1.100191 3 1 0 1.042610 0.006322 -0.308340 4 8 0 -0.641086 -1.191581 -0.465710 5 6 0 -0.121114 -2.374343 0.000843 6 6 0 -0.837865 -3.546039 -0.617743 7 6 0 -0.224522 -4.799040 -0.583353 8 6 0 -0.837207 -5.907573 -1.158862 9 6 0 -2.072269 -5.775643 -1.789113 10 6 0 -2.684395 -4.525077 -1.840432 11 6 0 -2.070745 -3.418160 -1.262409 12 1 0 -2.552227 -2.450554 -1.303627 13 1 0 -3.642897 -4.411210 -2.334022 14 1 0 -2.551250 -6.637219 -2.239403 15 1 0 -0.348747 -6.874570 -1.119174 16 1 0 0.737901 -4.893718 -0.096803 17 8 0 1.047683 -2.450922 0.390930 18 6 0 -0.751929 1.191229 -0.557815 19 1 0 -1.793191 1.193896 -0.228426 20 1 0 -0.284281 2.118396 -0.218303 21 1 0 -0.735384 1.182819 -1.650070 22 8 0 -1.240875 -2.478145 1.768997 23 1 0 -0.475140 -2.651201 2.328786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092253 0.000000 3 H 1.092311 1.768923 0.000000 4 O 1.433852 2.059577 2.072333 0.000000 5 C 2.379000 2.615663 2.667848 1.373670 0.000000 6 C 3.698056 4.020300 4.031276 2.367554 1.506404 7 C 4.842132 5.086979 4.977224 3.633336 2.496224 8 C 6.080940 6.373829 6.263485 4.770692 3.787006 9 C 6.394590 6.771660 6.732479 4.981295 4.310428 10 C 5.576750 6.013138 6.063946 4.144535 3.819209 11 C 4.193603 4.628367 4.725495 2.763387 2.546845 12 H 3.772801 4.259630 4.466507 2.437125 2.760029 13 H 6.181434 6.655791 6.750700 4.781995 4.690776 14 H 7.457991 7.844636 7.796246 6.037357 5.394105 15 H 6.976662 7.228446 7.066823 5.727900 4.643091 16 H 4.952254 5.093126 4.914060 3.967810 2.663586 17 O 2.695435 2.766302 2.554810 2.274140 1.234552 18 C 1.515437 2.167827 2.164858 2.387164 3.663786 19 H 2.163974 2.512976 3.075465 2.659727 3.947244 20 H 2.147308 2.510723 2.495917 3.338333 4.501039 21 H 2.163710 3.077453 2.519057 2.655066 3.969414 22 O 3.283711 2.836752 3.962601 2.647435 2.095473 23 H 3.556120 2.953650 4.039855 3.157093 2.370928 6 7 8 9 10 6 C 0.000000 7 C 1.395487 0.000000 8 C 2.422736 1.391200 0.000000 9 C 2.804816 2.412836 1.392839 0.000000 10 C 2.421395 2.776019 2.405813 1.393287 0.000000 11 C 1.397119 2.403433 2.780200 2.415605 1.391382 12 H 2.146989 3.384139 3.861765 3.394447 2.146922 13 H 3.400344 3.860122 3.389985 2.150692 1.084123 14 H 3.888555 3.396331 2.153578 1.083742 2.153613 15 H 3.401439 2.147175 1.084090 2.151043 3.390514 16 H 2.137909 1.082567 2.153331 3.396874 3.858529 17 O 2.402497 2.842778 4.231205 5.053756 4.817624 18 C 4.738427 6.013496 7.124711 7.196992 6.168929 19 H 4.850897 6.204996 7.225681 7.147594 6.008282 20 H 5.705421 6.927319 8.099787 8.245010 7.247591 21 H 4.841312 6.097664 7.108115 7.087086 6.034481 22 O 2.645627 3.457322 4.527281 4.921874 4.393365 23 H 3.100699 3.627199 4.785262 5.410179 5.076869 11 12 13 14 15 11 C 0.000000 12 H 1.081566 0.000000 13 H 2.146198 2.468896 0.000000 14 H 3.398197 4.289969 2.481080 0.000000 15 H 3.864268 4.945833 4.288988 2.482392 0.000000 16 H 3.380000 4.272051 4.942605 4.295235 2.479883 17 O 3.659736 3.978803 5.767983 6.115230 4.878431 18 C 4.845843 4.130363 6.549804 8.206698 8.095356 19 H 4.734682 3.874817 6.266750 8.120655 8.244998 20 H 5.910589 5.215056 7.641487 9.267404 9.038205 21 H 4.806504 4.077050 6.341497 8.049700 8.084111 22 O 3.280508 3.340872 5.132369 5.923026 5.335351 23 H 4.003855 4.189150 5.905429 6.408347 5.453553 16 17 18 19 20 16 H 0.000000 17 O 2.510199 0.000000 18 C 6.281616 4.171808 0.000000 19 H 6.594148 4.662495 1.092122 0.000000 20 H 7.087267 4.798329 1.092520 1.769636 0.000000 21 H 6.442632 4.533110 1.092413 1.772047 1.768829 22 O 3.637548 2.671574 4.372348 4.216472 5.098296 23 H 3.519067 2.472729 4.813870 4.802225 5.410466 21 22 23 21 H 0.000000 22 O 5.034700 0.000000 23 H 5.531612 0.964190 0.000000 Stoichiometry C9H11O3(1-) Framework group C1[X(C9H11O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.921252 0.040476 -0.318772 2 1 0 3.177568 -0.625879 0.507842 3 1 0 3.082567 -0.500236 -1.254054 4 8 0 1.536805 0.395493 -0.203884 5 6 0 0.650780 -0.653610 -0.167635 6 6 0 -0.766113 -0.145544 -0.108171 7 6 0 -1.802807 -1.013831 -0.452740 8 6 0 -3.126297 -0.585550 -0.433094 9 6 0 -3.431907 0.726001 -0.077515 10 6 0 -2.401363 1.603204 0.253760 11 6 0 -1.078568 1.172136 0.235385 12 1 0 -0.283329 1.857364 0.495847 13 1 0 -2.628795 2.627638 0.526028 14 1 0 -4.461906 1.062715 -0.062596 15 1 0 -3.919773 -1.274561 -0.699386 16 1 0 -1.558104 -2.030323 -0.733482 17 8 0 0.935270 -1.749956 -0.658766 18 6 0 3.738112 1.316180 -0.275532 19 1 0 3.587730 1.848333 0.666237 20 1 0 4.800479 1.078310 -0.367163 21 1 0 3.467756 1.984207 -1.096515 22 8 0 0.732902 -0.999978 1.897381 23 1 0 0.877445 -1.948812 1.805275 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8280381 0.5495272 0.4901304 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 414 symmetry adapted cartesian basis functions of A symmetry. There are 390 symmetry adapted basis functions of A symmetry. 390 basis functions, 592 primitive gaussians, 414 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 689.3862633885 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 390 RedAO= T EigKep= 1.44D-06 NBF= 390 NBsUse= 390 1.00D-06 EigRej= -1.00D+00 NBFU= 390 Initial guess from the checkpoint file: "/scratch/webmo-13362/556511/Gau-30663.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.001412 0.000105 0.000219 Ang= -0.16 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10637067. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 216. Iteration 1 A*A^-1 deviation from orthogonality is 4.01D-15 for 1823 429. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 216. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-14 for 1851 1823. Error on total polarization charges = 0.02273 SCF Done: E(RB3LYP) = -575.553831468 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000006551 -0.000020062 -0.000004291 2 1 0.000020166 -0.000008149 -0.000000958 3 1 -0.000001895 0.000006188 0.000000791 4 8 0.000053171 -0.000017789 -0.000056780 5 6 0.000158988 0.000150178 -0.000366408 6 6 -0.000050856 -0.000016876 0.000092060 7 6 0.000021948 0.000007627 0.000008380 8 6 -0.000005098 -0.000009146 -0.000016626 9 6 0.000016381 0.000003016 0.000004552 10 6 0.000004594 0.000014583 -0.000010145 11 6 0.000002230 -0.000001692 0.000030155 12 1 0.000000315 0.000002550 0.000014764 13 1 0.000003839 0.000002467 -0.000003740 14 1 0.000003506 0.000002783 -0.000007250 15 1 0.000001574 0.000003081 -0.000006502 16 1 -0.000002616 -0.000002792 -0.000003851 17 8 -0.000222218 0.000024182 0.000048120 18 6 -0.000000902 -0.000000679 0.000001693 19 1 -0.000003073 -0.000001969 0.000006733 20 1 -0.000002903 -0.000000516 0.000008221 21 1 -0.000000377 0.000002526 0.000005924 22 8 0.000123576 0.000050902 0.000081166 23 1 -0.000126902 -0.000190413 0.000173992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366408 RMS 0.000072561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000406080 RMS 0.000061308 Search for a saddle point. Step number 3 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.01595 -0.00204 0.00240 0.00297 0.00328 Eigenvalues --- 0.00657 0.01659 0.01727 0.01796 0.02042 Eigenvalues --- 0.02350 0.02415 0.02628 0.02856 0.02929 Eigenvalues --- 0.03056 0.04321 0.04447 0.04638 0.06082 Eigenvalues --- 0.08689 0.09204 0.09794 0.10638 0.10891 Eigenvalues --- 0.11081 0.11463 0.12169 0.12236 0.12323 Eigenvalues --- 0.12531 0.13223 0.15877 0.16257 0.18684 Eigenvalues --- 0.19372 0.19482 0.19592 0.22013 0.23295 Eigenvalues --- 0.23779 0.28356 0.28941 0.30400 0.31686 Eigenvalues --- 0.32649 0.33172 0.33358 0.34154 0.35029 Eigenvalues --- 0.35254 0.35380 0.35638 0.36027 0.36493 Eigenvalues --- 0.39000 0.40591 0.41084 0.45383 0.45626 Eigenvalues --- 0.49950 0.51938 0.69499 Eigenvectors required to have negative eigenvalues: R8 D14 D18 D19 D17 1 0.89088 0.19331 -0.17304 -0.14338 0.14332 D16 A13 D23 A12 D13 1 0.11366 -0.09742 -0.09584 -0.09111 -0.09105 RFO step: Lambda0=5.820268024D-06 Lambda=-2.05349335D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03418705 RMS(Int)= 0.03736701 Iteration 2 RMS(Cart)= 0.03381501 RMS(Int)= 0.00527121 Iteration 3 RMS(Cart)= 0.00510992 RMS(Int)= 0.00010374 Iteration 4 RMS(Cart)= 0.00008669 RMS(Int)= 0.00005271 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06406 -0.00001 0.00000 -0.00059 -0.00059 2.06347 R2 2.06417 -0.00000 0.00000 0.00042 0.00042 2.06459 R3 2.70959 -0.00002 0.00000 -0.00225 -0.00225 2.70734 R4 2.86376 0.00000 0.00000 0.00063 0.00063 2.86439 R5 2.59586 -0.00003 0.00000 0.00698 0.00698 2.60284 R6 2.84669 -0.00005 0.00000 0.00484 0.00484 2.85153 R7 2.33296 -0.00020 0.00000 0.00477 0.00477 2.33773 R8 3.95987 0.00022 0.00000 -0.12346 -0.12346 3.83641 R9 2.63709 0.00000 0.00000 0.00030 0.00030 2.63739 R10 2.64017 -0.00004 0.00000 0.00015 0.00015 2.64032 R11 2.62899 -0.00001 0.00000 0.00024 0.00024 2.62922 R12 2.04576 -0.00000 0.00000 0.00006 0.00006 2.04581 R13 2.63208 -0.00001 0.00000 -0.00012 -0.00012 2.63197 R14 2.04863 -0.00000 0.00000 0.00016 0.00016 2.04879 R15 2.63293 0.00002 0.00000 0.00035 0.00035 2.63328 R16 2.04798 -0.00000 0.00000 0.00001 0.00001 2.04799 R17 2.62933 -0.00000 0.00000 -0.00005 -0.00005 2.62928 R18 2.04869 -0.00000 0.00000 0.00012 0.00012 2.04881 R19 2.04386 0.00000 0.00000 0.00017 0.00017 2.04404 R20 2.06381 0.00000 0.00000 0.00021 0.00021 2.06402 R21 2.06456 -0.00000 0.00000 0.00010 0.00010 2.06467 R22 2.06436 0.00000 0.00000 0.00021 0.00021 2.06457 R23 1.82205 0.00003 0.00000 0.00055 0.00055 1.82261 A1 1.88741 -0.00001 0.00000 -0.00013 -0.00013 1.88728 A2 1.89336 0.00001 0.00000 -0.00030 -0.00030 1.89306 A3 1.94494 0.00001 0.00000 0.00169 0.00169 1.94663 A4 1.91109 0.00001 0.00000 0.00081 0.00080 1.91190 A5 1.94071 0.00000 0.00000 -0.00198 -0.00198 1.93873 A6 1.88571 -0.00002 0.00000 -0.00005 -0.00005 1.88567 A7 2.02172 0.00000 0.00000 -0.00283 -0.00283 2.01889 A8 1.92852 0.00005 0.00000 -0.00400 -0.00414 1.92437 A9 2.11659 -0.00002 0.00000 -0.00259 -0.00278 2.11381 A10 1.69810 0.00018 0.00000 -0.00806 -0.00802 1.69008 A11 2.13171 -0.00001 0.00000 -0.01000 -0.01033 2.12138 A12 1.62453 -0.00016 0.00000 0.01913 0.01915 1.64368 A13 1.80927 -0.00005 0.00000 0.02167 0.02175 1.83102 A14 2.07048 -0.00005 0.00000 -0.00188 -0.00188 2.06860 A15 2.13904 0.00003 0.00000 0.00309 0.00308 2.14213 A16 2.07306 0.00002 0.00000 -0.00134 -0.00135 2.07171 A17 2.10796 -0.00000 0.00000 0.00084 0.00084 2.10880 A18 2.07184 0.00000 0.00000 -0.00083 -0.00082 2.07102 A19 2.10338 0.00000 0.00000 -0.00002 -0.00002 2.10336 A20 2.09697 -0.00001 0.00000 0.00017 0.00017 2.09713 A21 2.09114 0.00000 0.00000 -0.00019 -0.00019 2.09095 A22 2.09507 0.00001 0.00000 0.00001 0.00001 2.09509 A23 2.08433 0.00001 0.00000 -0.00083 -0.00083 2.08350 A24 2.09973 -0.00001 0.00000 0.00037 0.00037 2.10010 A25 2.09912 -0.00000 0.00000 0.00046 0.00046 2.09958 A26 2.10017 0.00000 0.00000 0.00046 0.00046 2.10063 A27 2.09379 -0.00000 0.00000 -0.00032 -0.00032 2.09347 A28 2.08923 0.00000 0.00000 -0.00014 -0.00014 2.08909 A29 2.10373 -0.00002 0.00000 0.00062 0.00062 2.10435 A30 2.08554 0.00000 0.00000 -0.00055 -0.00055 2.08499 A31 2.09389 0.00002 0.00000 -0.00009 -0.00009 2.09380 A32 1.93967 -0.00000 0.00000 0.00022 0.00022 1.93989 A33 1.91609 0.00000 0.00000 0.00094 0.00094 1.91703 A34 1.93899 0.00000 0.00000 -0.00019 -0.00019 1.93880 A35 1.88842 -0.00000 0.00000 -0.00011 -0.00011 1.88831 A36 1.89233 -0.00000 0.00000 -0.00056 -0.00056 1.89177 A37 1.88680 -0.00000 0.00000 -0.00032 -0.00032 1.88648 A38 1.64526 0.00041 0.00000 0.06887 0.06887 1.71413 D1 -0.98395 0.00002 0.00000 0.00719 0.00719 -0.97676 D2 1.07227 0.00002 0.00000 0.00732 0.00732 1.07960 D3 -3.09478 0.00002 0.00000 0.00536 0.00536 -3.08942 D4 -1.01944 -0.00000 0.00000 -0.00085 -0.00085 -1.02028 D5 1.06906 -0.00000 0.00000 -0.00024 -0.00024 1.06882 D6 -3.12807 -0.00000 0.00000 -0.00015 -0.00015 -3.12823 D7 -3.12659 -0.00000 0.00000 -0.00048 -0.00048 -3.12707 D8 -1.03809 -0.00000 0.00000 0.00013 0.00013 -1.03796 D9 1.04796 0.00000 0.00000 0.00021 0.00021 1.04817 D10 1.05895 -0.00000 0.00000 -0.00024 -0.00024 1.05871 D11 -3.13573 -0.00000 0.00000 0.00036 0.00036 -3.13537 D12 -1.04968 0.00000 0.00000 0.00045 0.00045 -1.04924 D13 -3.09754 -0.00002 0.00000 0.01674 0.01676 -3.08078 D14 -0.42617 0.00003 0.00000 -0.02013 -0.02015 -0.44633 D15 1.50900 0.00008 0.00000 -0.00012 -0.00012 1.50888 D16 2.82023 -0.00005 0.00000 0.01060 0.01067 2.83089 D17 -0.28345 -0.00004 0.00000 0.01500 0.01507 -0.26838 D18 0.15364 -0.00009 0.00000 0.04548 0.04537 0.19901 D19 -2.95004 -0.00008 0.00000 0.04988 0.04978 -2.90027 D20 -1.73568 0.00009 0.00000 0.00890 0.00894 -1.72674 D21 1.44383 0.00009 0.00000 0.01330 0.01334 1.45717 D22 -2.27831 -0.00010 0.00000 -0.42364 -0.42365 -2.70196 D23 2.06539 -0.00015 0.00000 -0.42175 -0.42153 1.64386 D24 -0.10139 -0.00007 0.00000 -0.42250 -0.42271 -0.52410 D25 -3.12454 0.00001 0.00000 -0.00144 -0.00145 -3.12598 D26 0.02025 0.00001 0.00000 -0.00005 -0.00005 0.02019 D27 -0.01940 0.00001 0.00000 -0.00557 -0.00557 -0.02497 D28 3.12538 0.00000 0.00000 -0.00418 -0.00418 3.12120 D29 3.12127 -0.00002 0.00000 -0.00104 -0.00105 3.12022 D30 -0.02852 -0.00001 0.00000 -0.00289 -0.00290 -0.03141 D31 0.01765 -0.00001 0.00000 0.00337 0.00337 0.02102 D32 -3.13214 -0.00001 0.00000 0.00153 0.00153 -3.13062 D33 0.00918 -0.00000 0.00000 0.00416 0.00416 0.01334 D34 -3.13678 -0.00000 0.00000 0.00261 0.00261 -3.13417 D35 -3.13566 0.00000 0.00000 0.00275 0.00275 -3.13292 D36 0.00157 0.00000 0.00000 0.00119 0.00119 0.00276 D37 0.00308 -0.00000 0.00000 -0.00045 -0.00045 0.00263 D38 3.14020 -0.00000 0.00000 -0.00106 -0.00106 3.13914 D39 -3.13414 -0.00000 0.00000 0.00111 0.00111 -3.13303 D40 0.00298 -0.00000 0.00000 0.00050 0.00050 0.00348 D41 -0.00478 0.00000 0.00000 -0.00172 -0.00172 -0.00650 D42 3.13514 0.00000 0.00000 -0.00158 -0.00158 3.13357 D43 3.14128 0.00000 0.00000 -0.00111 -0.00111 3.14017 D44 -0.00199 0.00000 0.00000 -0.00097 -0.00097 -0.00295 D45 -0.00572 0.00001 0.00000 0.00023 0.00023 -0.00550 D46 -3.13908 0.00000 0.00000 0.00209 0.00208 -3.13699 D47 3.13754 0.00001 0.00000 0.00008 0.00008 3.13762 D48 0.00418 0.00000 0.00000 0.00194 0.00194 0.00612 Item Value Threshold Converged? Maximum Force 0.000406 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.596507 0.001800 NO RMS Displacement 0.066934 0.001200 NO Predicted change in Energy=-6.944239D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001419 0.018301 -0.004256 2 1 0 0.001568 0.018738 1.087687 3 1 0 1.039642 0.020932 -0.344428 4 8 0 -0.648367 -1.175404 -0.457432 5 6 0 -0.120627 -2.357476 0.013016 6 6 0 -0.838682 -3.532455 -0.604073 7 6 0 -0.227356 -4.786233 -0.557722 8 6 0 -0.838098 -5.898718 -1.127946 9 6 0 -2.067483 -5.769919 -1.769702 10 6 0 -2.675620 -4.517955 -1.836925 11 6 0 -2.065020 -3.407828 -1.261894 12 1 0 -2.544751 -2.439781 -1.314111 13 1 0 -3.629044 -4.405734 -2.340758 14 1 0 -2.544589 -6.634207 -2.216791 15 1 0 -0.351561 -6.866213 -1.076277 16 1 0 0.731962 -4.878237 -0.064504 17 8 0 1.063098 -2.434081 0.364125 18 6 0 -0.757722 1.206286 -0.560987 19 1 0 -1.791932 1.212764 -0.209783 20 1 0 -0.281818 2.135052 -0.237525 21 1 0 -0.764764 1.191333 -1.653386 22 8 0 -1.183567 -2.425710 1.741301 23 1 0 -0.573887 -2.966859 2.256738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091943 0.000000 3 H 1.092534 1.768772 0.000000 4 O 1.432663 2.058101 2.072044 0.000000 5 C 2.378973 2.610793 2.670359 1.377362 0.000000 6 C 3.697758 4.022317 4.027664 2.369264 1.508965 7 C 4.841715 5.084045 4.975903 3.636673 2.497196 8 C 6.081001 6.374194 6.259558 4.774440 3.789056 9 C 6.395362 6.778952 6.724552 4.984528 4.314290 10 C 5.576991 6.025136 6.052455 4.145528 3.823341 11 C 4.194066 4.640331 4.715620 2.763654 2.551333 12 H 3.773708 4.277462 4.454578 2.434917 2.764853 13 H 6.181552 6.671695 6.736270 4.781881 4.695167 14 H 7.458775 7.852653 7.787383 6.040657 5.397967 15 H 6.976415 7.225648 7.064264 5.732048 4.644201 16 H 4.951102 5.083442 4.916796 3.971231 2.662171 17 O 2.697600 2.768882 2.555326 2.277792 1.237074 18 C 1.515768 2.169082 2.163903 2.386447 3.665484 19 H 2.164508 2.515108 3.075127 2.659402 3.948356 20 H 2.148319 2.513022 2.495433 3.337939 4.502396 21 H 2.163947 3.078266 2.517754 2.654298 3.973141 22 O 3.228676 2.794115 3.908833 2.585368 2.030139 23 H 3.788700 3.257548 4.277433 3.252933 2.368772 6 7 8 9 10 6 C 0.000000 7 C 1.395646 0.000000 8 C 2.423560 1.391325 0.000000 9 C 2.806224 2.413007 1.392777 0.000000 10 C 2.421874 2.775307 2.405337 1.393472 0.000000 11 C 1.397199 2.402679 2.779894 2.416061 1.391356 12 H 2.146802 3.383530 3.861549 3.394874 2.146920 13 H 3.400708 3.859466 3.389586 2.150716 1.084186 14 H 3.889967 3.396629 2.153750 1.083749 2.154064 15 H 3.402089 2.147242 1.084175 2.151067 3.390303 16 H 2.137566 1.082598 2.153457 3.397012 3.857835 17 O 2.400124 2.836845 4.224278 5.047927 4.813020 18 C 4.739628 6.015944 7.128042 7.200271 6.170355 19 H 4.856053 6.209422 7.233671 7.160108 6.022428 20 H 5.706583 6.928901 8.102083 8.247711 7.249198 21 H 4.839493 6.100867 7.109872 7.083053 6.023373 22 O 2.616220 3.431022 4.518154 4.928711 4.405384 23 H 2.928182 3.369182 4.485720 5.128372 4.856053 11 12 13 14 15 11 C 0.000000 12 H 1.081658 0.000000 13 H 2.146144 2.468737 0.000000 14 H 3.398725 4.290459 2.481432 0.000000 15 H 3.864043 4.945700 4.288912 2.482734 0.000000 16 H 3.379194 4.271350 4.941960 4.295527 2.479870 17 O 3.657491 3.979080 5.763679 6.108812 4.870299 18 C 4.846684 4.129706 6.550331 8.210232 8.099119 19 H 4.746724 3.889391 6.283594 8.134466 8.251992 20 H 5.912078 5.216225 7.642604 9.270250 9.040528 21 H 4.795437 4.058134 6.324851 8.045140 8.088748 22 O 3.280350 3.344930 5.154033 5.935514 5.324383 23 H 3.846908 4.112551 5.704499 6.111102 5.134528 16 17 18 19 20 16 H 0.000000 17 O 2.503452 0.000000 18 C 6.283874 4.174146 0.000000 19 H 6.594805 4.666910 1.092235 0.000000 20 H 7.088294 4.800809 1.092575 1.769698 0.000000 21 H 6.450148 4.533768 1.092524 1.771871 1.768758 22 O 3.597926 2.635183 4.321257 4.173168 5.052668 23 H 3.278227 2.558428 5.038701 5.003660 5.686488 21 22 23 21 H 0.000000 22 O 4.978181 0.000000 23 H 5.711047 0.964483 0.000000 Stoichiometry C9H11O3(1-) Framework group C1[X(C9H11O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.922727 0.034413 -0.315972 2 1 0 3.182219 -0.644361 0.499055 3 1 0 3.076062 -0.493584 -1.260078 4 8 0 1.541646 0.392503 -0.185936 5 6 0 0.653295 -0.659460 -0.149447 6 6 0 -0.764191 -0.144723 -0.096968 7 6 0 -1.802309 -1.015892 -0.430438 8 6 0 -3.125656 -0.586551 -0.416211 9 6 0 -3.430305 0.730782 -0.082065 10 6 0 -2.398141 1.612064 0.233760 11 6 0 -1.075916 1.179071 0.223286 12 1 0 -0.280001 1.867425 0.473629 13 1 0 -2.624198 2.641504 0.487944 14 1 0 -4.459964 1.068744 -0.072318 15 1 0 -3.919662 -1.279238 -0.671503 16 1 0 -1.558341 -2.036383 -0.697081 17 8 0 0.928158 -1.746633 -0.671805 18 6 0 3.744591 1.306935 -0.263244 19 1 0 3.603381 1.828165 0.686154 20 1 0 4.805619 1.067585 -0.366449 21 1 0 3.469728 1.986201 -1.073587 22 8 0 0.761729 -0.998029 1.849323 23 1 0 0.508321 -1.928619 1.845371 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8503454 0.5512762 0.4897579 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 414 symmetry adapted cartesian basis functions of A symmetry. There are 390 symmetry adapted basis functions of A symmetry. 390 basis functions, 592 primitive gaussians, 414 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 690.6088626056 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 390 RedAO= T EigKep= 1.55D-06 NBF= 390 NBsUse= 390 1.00D-06 EigRej= -1.00D+00 NBFU= 390 Initial guess from the checkpoint file: "/scratch/webmo-13362/556511/Gau-30663.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000653 0.000390 0.001279 Ang= 0.17 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. Inv3: Mode=1 IEnd= 10524387. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1863. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1859 344. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1848. Iteration 1 A^-1*A deviation from orthogonality is 3.93D-15 for 1536 1496. Error on total polarization charges = 0.02250 SCF Done: E(RB3LYP) = -575.553983131 A.U. after 14 cycles NFock= 14 Conv=0.51D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000132290 -0.000079214 -0.000054312 2 1 0.000045874 0.000368090 0.000117399 3 1 0.000035919 0.000022604 0.000058041 4 8 -0.000229409 0.000631488 -0.000465803 5 6 -0.000946553 -0.001117776 0.002695772 6 6 0.000352775 -0.000101593 -0.000603746 7 6 -0.000169976 -0.000151343 0.000226044 8 6 -0.000064375 -0.000084885 -0.000087055 9 6 0.000051781 0.000015358 0.000009238 10 6 -0.000034167 -0.000007629 -0.000046569 11 6 -0.000179328 -0.000068054 -0.000030206 12 1 0.000025144 -0.000026089 -0.000044636 13 1 -0.000010581 0.000007234 -0.000005944 14 1 -0.000006811 0.000007828 -0.000020039 15 1 -0.000006123 -0.000002489 -0.000027417 16 1 0.000021683 0.000009850 -0.000046033 17 8 0.000924942 0.000226553 -0.000620936 18 6 -0.000026685 0.000036333 0.000119710 19 1 0.000018833 0.000003344 0.000010853 20 1 0.000002114 0.000006227 0.000019644 21 1 0.000009879 -0.000021384 0.000030681 22 8 -0.000133585 0.000378580 -0.000809993 23 1 0.000450939 -0.000053034 -0.000424691 ------------------------------------------------------------------- Cartesian Forces: Max 0.002695772 RMS 0.000441537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001216443 RMS 0.000242079 Search for a saddle point. Step number 4 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.01572 0.00023 0.00241 0.00299 0.00332 Eigenvalues --- 0.00657 0.01659 0.01727 0.01796 0.02042 Eigenvalues --- 0.02350 0.02415 0.02628 0.02856 0.02929 Eigenvalues --- 0.03077 0.04321 0.04447 0.04639 0.06082 Eigenvalues --- 0.08689 0.09214 0.09803 0.10638 0.10890 Eigenvalues --- 0.11081 0.11463 0.12170 0.12238 0.12323 Eigenvalues --- 0.12531 0.13223 0.15876 0.16258 0.18684 Eigenvalues --- 0.19372 0.19482 0.19592 0.22014 0.23295 Eigenvalues --- 0.23780 0.28356 0.28941 0.30401 0.31689 Eigenvalues --- 0.32649 0.33172 0.33358 0.34154 0.35029 Eigenvalues --- 0.35254 0.35380 0.35638 0.36027 0.36493 Eigenvalues --- 0.39014 0.40591 0.41091 0.45383 0.45626 Eigenvalues --- 0.49951 0.51938 0.69515 Eigenvectors required to have negative eigenvalues: R8 D14 D18 D19 D17 1 -0.90222 -0.19461 0.17706 0.14860 -0.13835 D16 A13 A12 D13 R5 1 -0.10990 0.10074 0.09384 0.09229 0.08555 RFO step: Lambda0=1.668581586D-04 Lambda=-5.95807261D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01954736 RMS(Int)= 0.00018985 Iteration 2 RMS(Cart)= 0.00027762 RMS(Int)= 0.00002517 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00002517 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06347 0.00011 0.00000 0.00017 0.00017 2.06364 R2 2.06459 0.00002 0.00000 -0.00027 -0.00027 2.06432 R3 2.70734 0.00035 0.00000 0.00206 0.00206 2.70940 R4 2.86439 -0.00005 0.00000 -0.00045 -0.00045 2.86394 R5 2.60284 0.00100 0.00000 -0.00612 -0.00612 2.59671 R6 2.85153 0.00059 0.00000 -0.00242 -0.00242 2.84911 R7 2.33773 0.00069 0.00000 -0.00483 -0.00483 2.33290 R8 3.83641 -0.00122 0.00000 0.09681 0.09681 3.93322 R9 2.63739 0.00015 0.00000 0.00059 0.00059 2.63798 R10 2.64032 0.00022 0.00000 0.00056 0.00056 2.64088 R11 2.62922 0.00014 0.00000 -0.00036 -0.00036 2.62886 R12 2.04581 -0.00000 0.00000 0.00000 0.00000 2.04582 R13 2.63197 -0.00004 0.00000 0.00015 0.00015 2.63212 R14 2.04879 -0.00000 0.00000 -0.00012 -0.00012 2.04868 R15 2.63328 -0.00003 0.00000 -0.00036 -0.00036 2.63292 R16 2.04799 0.00000 0.00000 -0.00002 -0.00002 2.04797 R17 2.62928 0.00001 0.00000 0.00000 0.00000 2.62929 R18 2.04881 0.00001 0.00000 -0.00008 -0.00008 2.04873 R19 2.04404 -0.00003 0.00000 -0.00022 -0.00022 2.04382 R20 2.06402 -0.00003 0.00000 -0.00016 -0.00016 2.06386 R21 2.06467 0.00001 0.00000 -0.00007 -0.00007 2.06460 R22 2.06457 -0.00002 0.00000 -0.00017 -0.00017 2.06441 R23 1.82261 0.00008 0.00000 0.00003 0.00003 1.82264 A1 1.88728 0.00001 0.00000 0.00005 0.00005 1.88733 A2 1.89306 0.00028 0.00000 0.00129 0.00129 1.89435 A3 1.94663 -0.00027 0.00000 -0.00148 -0.00148 1.94515 A4 1.91190 -0.00001 0.00000 -0.00076 -0.00076 1.91113 A5 1.93873 0.00002 0.00000 0.00114 0.00114 1.93987 A6 1.88567 -0.00002 0.00000 -0.00023 -0.00023 1.88544 A7 2.01889 0.00041 0.00000 0.00326 0.00326 2.02215 A8 1.92437 -0.00005 0.00000 0.00546 0.00534 1.92971 A9 2.11381 -0.00022 0.00000 0.00421 0.00404 2.11785 A10 1.69008 -0.00017 0.00000 -0.01038 -0.01036 1.67972 A11 2.12138 0.00002 0.00000 0.00460 0.00447 2.12585 A12 1.64368 0.00021 0.00000 -0.00595 -0.00592 1.63777 A13 1.83102 0.00042 0.00000 -0.01062 -0.01060 1.82042 A14 2.06860 0.00029 0.00000 0.00050 0.00049 2.06909 A15 2.14213 -0.00011 0.00000 -0.00074 -0.00075 2.14138 A16 2.07171 -0.00018 0.00000 0.00007 0.00007 2.07178 A17 2.10880 0.00003 0.00000 -0.00019 -0.00019 2.10861 A18 2.07102 -0.00002 0.00000 0.00036 0.00036 2.07138 A19 2.10336 -0.00001 0.00000 -0.00017 -0.00017 2.10319 A20 2.09713 0.00003 0.00000 -0.00000 -0.00000 2.09713 A21 2.09095 0.00000 0.00000 0.00001 0.00001 2.09096 A22 2.09509 -0.00003 0.00000 -0.00001 -0.00001 2.09507 A23 2.08350 0.00002 0.00000 0.00040 0.00040 2.08390 A24 2.10010 0.00000 0.00000 -0.00019 -0.00019 2.09991 A25 2.09958 -0.00002 0.00000 -0.00021 -0.00021 2.09937 A26 2.10063 -0.00000 0.00000 -0.00012 -0.00012 2.10050 A27 2.09347 0.00001 0.00000 0.00028 0.00028 2.09375 A28 2.08909 -0.00000 0.00000 -0.00015 -0.00015 2.08893 A29 2.10435 0.00010 0.00000 -0.00010 -0.00010 2.10425 A30 2.08499 -0.00004 0.00000 0.00027 0.00027 2.08526 A31 2.09380 -0.00007 0.00000 -0.00014 -0.00014 2.09366 A32 1.93989 0.00002 0.00000 0.00005 0.00005 1.93994 A33 1.91703 -0.00000 0.00000 -0.00095 -0.00095 1.91607 A34 1.93880 -0.00005 0.00000 0.00016 0.00016 1.93896 A35 1.88831 -0.00000 0.00000 -0.00003 -0.00003 1.88827 A36 1.89177 0.00002 0.00000 0.00052 0.00052 1.89228 A37 1.88648 0.00002 0.00000 0.00028 0.00028 1.88675 A38 1.71413 -0.00110 0.00000 -0.02118 -0.02118 1.69295 D1 -0.97676 -0.00020 0.00000 -0.02023 -0.02023 -0.99700 D2 1.07960 -0.00002 0.00000 -0.01986 -0.01986 1.05974 D3 -3.08942 -0.00002 0.00000 -0.01906 -0.01906 -3.10848 D4 -1.02028 -0.00011 0.00000 -0.00240 -0.00240 -1.02268 D5 1.06882 -0.00010 0.00000 -0.00303 -0.00303 1.06580 D6 -3.12823 -0.00011 0.00000 -0.00320 -0.00320 -3.13143 D7 -3.12707 0.00004 0.00000 -0.00223 -0.00223 -3.12930 D8 -1.03796 0.00005 0.00000 -0.00286 -0.00286 -1.04082 D9 1.04817 0.00004 0.00000 -0.00303 -0.00303 1.04514 D10 1.05871 0.00006 0.00000 -0.00184 -0.00184 1.05687 D11 -3.13537 0.00007 0.00000 -0.00246 -0.00246 -3.13783 D12 -1.04924 0.00006 0.00000 -0.00264 -0.00264 -1.05187 D13 -3.08078 0.00015 0.00000 -0.00283 -0.00286 -3.08364 D14 -0.44633 -0.00032 0.00000 0.02540 0.02543 -0.42089 D15 1.50888 -0.00001 0.00000 0.00669 0.00670 1.51558 D16 2.83089 -0.00001 0.00000 0.04117 0.04120 2.87209 D17 -0.26838 -0.00006 0.00000 0.04612 0.04615 -0.22224 D18 0.19901 0.00054 0.00000 0.01293 0.01290 0.21191 D19 -2.90027 0.00049 0.00000 0.01788 0.01785 -2.88242 D20 -1.72674 -0.00012 0.00000 0.02845 0.02845 -1.69829 D21 1.45717 -0.00017 0.00000 0.03340 0.03340 1.49056 D22 -2.70196 0.00006 0.00000 -0.00204 -0.00207 -2.70402 D23 1.64386 0.00010 0.00000 -0.00536 -0.00535 1.63851 D24 -0.52410 -0.00011 0.00000 -0.00521 -0.00519 -0.52929 D25 -3.12598 -0.00001 0.00000 0.00733 0.00734 -3.11865 D26 0.02019 -0.00004 0.00000 0.00510 0.00510 0.02529 D27 -0.02497 0.00005 0.00000 0.00257 0.00257 -0.02240 D28 3.12120 0.00001 0.00000 0.00034 0.00034 3.12154 D29 3.12022 0.00001 0.00000 -0.00793 -0.00793 3.11230 D30 -0.03141 0.00006 0.00000 -0.00522 -0.00522 -0.03663 D31 0.02102 -0.00005 0.00000 -0.00299 -0.00299 0.01803 D32 -3.13062 -0.00001 0.00000 -0.00028 -0.00028 -3.13090 D33 0.01334 -0.00001 0.00000 -0.00057 -0.00057 0.01278 D34 -3.13417 -0.00002 0.00000 -0.00087 -0.00087 -3.13504 D35 -3.13292 0.00002 0.00000 0.00171 0.00171 -3.13120 D36 0.00276 0.00001 0.00000 0.00141 0.00141 0.00417 D37 0.00263 -0.00001 0.00000 -0.00106 -0.00106 0.00157 D38 3.13914 -0.00001 0.00000 -0.00110 -0.00110 3.13805 D39 -3.13303 -0.00000 0.00000 -0.00075 -0.00075 -3.13379 D40 0.00348 -0.00000 0.00000 -0.00079 -0.00079 0.00269 D41 -0.00650 0.00000 0.00000 0.00064 0.00064 -0.00586 D42 3.13357 0.00000 0.00000 0.00003 0.00003 3.13359 D43 3.14017 0.00000 0.00000 0.00068 0.00067 3.14084 D44 -0.00295 -0.00000 0.00000 0.00006 0.00007 -0.00289 D45 -0.00550 0.00003 0.00000 0.00141 0.00141 -0.00408 D46 -3.13699 -0.00002 0.00000 -0.00131 -0.00131 -3.13830 D47 3.13762 0.00003 0.00000 0.00202 0.00202 3.13964 D48 0.00612 -0.00002 0.00000 -0.00070 -0.00070 0.00542 Item Value Threshold Converged? Maximum Force 0.001216 0.000450 NO RMS Force 0.000242 0.000300 YES Maximum Displacement 0.069550 0.001800 NO RMS Displacement 0.019595 0.001200 NO Predicted change in Energy= 5.426813D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001156 0.021734 -0.004982 2 1 0 0.009257 0.024019 1.086997 3 1 0 1.033670 0.024870 -0.354908 4 8 0 -0.653951 -1.173913 -0.452123 5 6 0 -0.109925 -2.355388 -0.008996 6 6 0 -0.834947 -3.531514 -0.612476 7 6 0 -0.235027 -4.790276 -0.546805 8 6 0 -0.849551 -5.902940 -1.112127 9 6 0 -2.071305 -5.769967 -1.767633 10 6 0 -2.668788 -4.514168 -1.852558 11 6 0 -2.054921 -3.403527 -1.282011 12 1 0 -2.525846 -2.432206 -1.349072 13 1 0 -3.616050 -4.398915 -2.367119 14 1 0 -2.550720 -6.634461 -2.211815 15 1 0 -0.371894 -6.873920 -1.046222 16 1 0 0.719187 -4.885500 -0.044382 17 8 0 1.073016 -2.427945 0.336570 18 6 0 -0.767668 1.208103 -0.554363 19 1 0 -1.798860 1.211843 -0.194620 20 1 0 -0.291006 2.137207 -0.233115 21 1 0 -0.783167 1.194549 -1.646605 22 8 0 -1.173658 -2.438080 1.778105 23 1 0 -0.543889 -2.983008 2.264627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092031 0.000000 3 H 1.092393 1.768760 0.000000 4 O 1.433753 2.060042 2.072340 0.000000 5 C 2.379613 2.622400 2.663286 1.374121 0.000000 6 C 3.699977 4.030224 4.025660 2.369970 1.507686 7 C 4.848062 5.089834 4.983176 3.641777 2.496711 8 C 6.086650 6.379854 6.265687 4.778866 3.788016 9 C 6.398145 6.785863 6.724344 4.986299 4.312675 10 C 5.577114 6.033908 6.045991 4.144646 3.821888 11 C 4.192990 4.649850 4.706678 2.760908 2.549935 12 H 3.768615 4.288848 4.437988 2.427305 2.763761 13 H 6.179748 6.681026 6.725976 4.779318 4.693576 14 H 7.461590 7.859453 7.787338 6.042502 5.396328 15 H 6.983671 7.230315 7.074378 5.737821 4.643446 16 H 4.959979 5.087966 4.930219 3.978397 2.662733 17 O 2.696559 2.776121 2.548723 2.275312 1.234516 18 C 1.515529 2.167885 2.164403 2.386919 3.664494 19 H 2.164269 2.514509 3.075358 2.658751 3.951215 20 H 2.147390 2.509665 2.496311 3.338145 4.501826 21 H 2.163784 3.077443 2.517445 2.655767 3.966998 22 O 3.256508 2.817596 3.935500 2.615746 2.081369 23 H 3.804492 3.276430 4.289287 3.265834 2.398249 6 7 8 9 10 6 C 0.000000 7 C 1.395957 0.000000 8 C 2.423535 1.391133 0.000000 9 C 2.806001 2.412910 1.392858 0.000000 10 C 2.422062 2.775683 2.405524 1.393280 0.000000 11 C 1.397496 2.403251 2.780079 2.415810 1.391359 12 H 2.147135 3.384076 3.861619 3.394473 2.146741 13 H 3.400837 3.859796 3.389781 2.150676 1.084142 14 H 3.889735 3.396426 2.153698 1.083737 2.153752 15 H 3.402091 2.147026 1.084113 2.151079 3.390328 16 H 2.138070 1.082600 2.153185 3.396870 3.858207 17 O 2.399766 2.841115 4.227361 5.048123 4.810998 18 C 4.740451 6.021985 7.133353 7.201733 6.167978 19 H 4.858310 6.212490 7.236238 7.162002 6.024345 20 H 5.707381 6.934808 8.107318 8.249098 7.246878 21 H 4.838159 6.109677 7.117895 7.083674 6.015599 22 O 2.650510 3.437886 4.523687 4.947677 4.441539 23 H 2.943348 3.356451 4.474584 5.134128 4.879637 11 12 13 14 15 11 C 0.000000 12 H 1.081541 0.000000 13 H 2.146015 2.468382 0.000000 14 H 3.398424 4.289975 2.481273 0.000000 15 H 3.864169 4.945709 4.288935 2.482585 0.000000 16 H 3.379889 4.272131 4.942283 4.295222 2.479507 17 O 3.654525 3.974067 5.760382 6.109051 4.875097 18 C 4.842894 4.120024 6.545075 8.211713 8.106642 19 H 4.748645 3.891062 6.285104 8.136268 8.254757 20 H 5.908580 5.207630 7.637459 9.271663 9.048099 21 H 4.784621 4.034701 6.311197 8.045937 8.101222 22 O 3.327615 3.407005 5.195482 5.951922 5.319429 23 H 3.877976 4.158168 5.735508 6.115474 5.111800 16 17 18 19 20 16 H 0.000000 17 O 2.511951 0.000000 18 C 6.293077 4.171657 0.000000 19 H 6.598540 4.666679 1.092148 0.000000 20 H 7.097502 4.798511 1.092539 1.769578 0.000000 21 H 6.464610 4.527788 1.092437 1.772059 1.768836 22 O 3.590848 2.669395 4.347399 4.195767 5.075168 23 H 3.247516 2.576796 5.055907 5.021915 5.702567 21 22 23 21 H 0.000000 22 O 5.007705 0.000000 23 H 5.727738 0.964500 0.000000 Stoichiometry C9H11O3(1-) Framework group C1[X(C9H11O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.925103 0.040631 -0.313495 2 1 0 3.188433 -0.654181 0.486771 3 1 0 3.075638 -0.467870 -1.268529 4 8 0 1.543073 0.395367 -0.172783 5 6 0 0.652081 -0.650719 -0.179478 6 6 0 -0.764640 -0.140168 -0.106281 7 6 0 -1.805738 -1.012855 -0.427572 8 6 0 -3.128788 -0.583734 -0.402211 9 6 0 -3.430590 0.734426 -0.068411 10 6 0 -2.396314 1.616568 0.237085 11 6 0 -1.074085 1.183962 0.216084 12 1 0 -0.276389 1.873338 0.457273 13 1 0 -2.620316 2.646506 0.490886 14 1 0 -4.460154 1.072335 -0.051051 15 1 0 -3.924936 -1.277021 -0.648795 16 1 0 -1.564125 -2.033555 -0.695562 17 8 0 0.928897 -1.726576 -0.717934 18 6 0 3.745974 1.312229 -0.235798 19 1 0 3.605079 1.814209 0.723864 20 1 0 4.806881 1.074686 -0.343929 21 1 0 3.470793 2.007142 -1.032534 22 8 0 0.760555 -1.053377 1.859687 23 1 0 0.500879 -1.980949 1.810301 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8342565 0.5501971 0.4888097 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 414 symmetry adapted cartesian basis functions of A symmetry. There are 390 symmetry adapted basis functions of A symmetry. 390 basis functions, 592 primitive gaussians, 414 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 689.5173564362 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 390 RedAO= T EigKep= 1.49D-06 NBF= 390 NBsUse= 390 1.00D-06 EigRej= -1.00D+00 NBFU= 390 Initial guess from the checkpoint file: "/scratch/webmo-13362/556511/Gau-30663.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999974 -0.007269 0.000012 0.000229 Ang= -0.83 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. Inv3: Mode=1 IEnd= 10716300. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 215. Iteration 1 A*A^-1 deviation from orthogonality is 5.42D-15 for 1826 425. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 215. Iteration 1 A^-1*A deviation from orthogonality is 1.62D-15 for 1359 1265. Error on total polarization charges = 0.02266 SCF Done: E(RB3LYP) = -575.553913880 A.U. after 13 cycles NFock= 13 Conv=0.41D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000019328 -0.000093099 0.000008845 2 1 -0.000034514 -0.000111056 0.000011625 3 1 -0.000002781 0.000018853 -0.000004754 4 8 -0.000043862 0.000043414 0.000036684 5 6 0.000025735 0.000023404 0.000456511 6 6 -0.000048656 0.000036201 0.000029853 7 6 0.000015740 -0.000013267 0.000078138 8 6 0.000047527 0.000032717 -0.000005505 9 6 -0.000040275 0.000021652 0.000008286 10 6 -0.000011284 -0.000043359 -0.000006670 11 6 -0.000008889 0.000024553 0.000027530 12 1 0.000012094 0.000002916 -0.000020052 13 1 -0.000007357 0.000000375 0.000012824 14 1 -0.000004673 0.000003659 0.000001172 15 1 0.000004322 0.000004576 -0.000014616 16 1 0.000004942 -0.000015056 -0.000022274 17 8 0.000072273 -0.000030772 -0.000085754 18 6 -0.000003852 0.000004278 0.000006204 19 1 -0.000001825 -0.000001944 0.000015866 20 1 -0.000006690 0.000002172 0.000006019 21 1 -0.000015852 0.000001118 0.000010460 22 8 -0.000041667 0.000083120 -0.000327691 23 1 0.000070217 0.000005544 -0.000222703 ------------------------------------------------------------------- Cartesian Forces: Max 0.000456511 RMS 0.000080284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000487965 RMS 0.000088489 Search for a saddle point. Step number 5 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.01301 0.00014 0.00247 0.00290 0.00314 Eigenvalues --- 0.00679 0.01662 0.01727 0.01796 0.02041 Eigenvalues --- 0.02350 0.02416 0.02631 0.02856 0.02929 Eigenvalues --- 0.03036 0.04321 0.04447 0.04640 0.06087 Eigenvalues --- 0.08752 0.09211 0.09839 0.10638 0.10898 Eigenvalues --- 0.11082 0.11463 0.12170 0.12238 0.12323 Eigenvalues --- 0.12531 0.13224 0.15883 0.16258 0.18684 Eigenvalues --- 0.19372 0.19482 0.19592 0.22014 0.23302 Eigenvalues --- 0.23788 0.28356 0.28943 0.30402 0.31688 Eigenvalues --- 0.32649 0.33172 0.33358 0.34155 0.35030 Eigenvalues --- 0.35254 0.35380 0.35638 0.36027 0.36493 Eigenvalues --- 0.39042 0.40592 0.41092 0.45383 0.45626 Eigenvalues --- 0.49951 0.51939 0.69515 Eigenvectors required to have negative eigenvalues: R8 D18 D14 D19 D17 1 -0.89254 0.19607 -0.18456 0.17334 -0.12907 D13 A12 D16 A13 R5 1 0.11774 0.10797 -0.10635 0.09465 0.08652 RFO step: Lambda0=9.273289446D-06 Lambda=-1.37716264D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01944408 RMS(Int)= 0.00036935 Iteration 2 RMS(Cart)= 0.00037972 RMS(Int)= 0.00000368 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000368 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06364 0.00001 0.00000 -0.00042 -0.00042 2.06322 R2 2.06432 0.00000 0.00000 0.00010 0.00010 2.06442 R3 2.70940 -0.00016 0.00000 0.00030 0.00030 2.70970 R4 2.86394 0.00001 0.00000 -0.00012 -0.00012 2.86381 R5 2.59671 -0.00010 0.00000 -0.00259 -0.00259 2.59412 R6 2.84911 -0.00007 0.00000 -0.00131 -0.00131 2.84780 R7 2.33290 0.00005 0.00000 -0.00130 -0.00130 2.33159 R8 3.93322 -0.00049 0.00000 0.02036 0.02036 3.95357 R9 2.63798 0.00001 0.00000 0.00019 0.00019 2.63817 R10 2.64088 0.00000 0.00000 0.00006 0.00006 2.64095 R11 2.62886 -0.00003 0.00000 -0.00024 -0.00024 2.62862 R12 2.04582 -0.00000 0.00000 -0.00002 -0.00002 2.04580 R13 2.63212 0.00003 0.00000 0.00015 0.00015 2.63227 R14 2.04868 -0.00000 0.00000 -0.00001 -0.00001 2.04866 R15 2.63292 -0.00002 0.00000 -0.00010 -0.00010 2.63282 R16 2.04797 -0.00000 0.00000 -0.00001 -0.00001 2.04795 R17 2.62929 0.00002 0.00000 0.00002 0.00002 2.62931 R18 2.04873 -0.00000 0.00000 -0.00002 -0.00002 2.04871 R19 2.04382 -0.00000 0.00000 -0.00003 -0.00003 2.04378 R20 2.06386 0.00000 0.00000 -0.00003 -0.00003 2.06383 R21 2.06460 -0.00000 0.00000 -0.00002 -0.00002 2.06458 R22 2.06441 -0.00000 0.00000 -0.00000 -0.00000 2.06440 R23 1.82264 -0.00007 0.00000 -0.00014 -0.00014 1.82250 A1 1.88733 0.00001 0.00000 0.00071 0.00071 1.88805 A2 1.89435 -0.00009 0.00000 -0.00200 -0.00200 1.89235 A3 1.94515 0.00004 0.00000 0.00119 0.00119 1.94634 A4 1.91113 0.00002 0.00000 0.00011 0.00011 1.91124 A5 1.93987 0.00000 0.00000 -0.00009 -0.00009 1.93978 A6 1.88544 0.00003 0.00000 0.00000 0.00000 1.88544 A7 2.02215 -0.00030 0.00000 -0.00148 -0.00148 2.02067 A8 1.92971 0.00009 0.00000 0.00253 0.00250 1.93222 A9 2.11785 0.00001 0.00000 0.00168 0.00166 2.11951 A10 1.67972 -0.00017 0.00000 -0.00628 -0.00628 1.67344 A11 2.12585 -0.00003 0.00000 0.00084 0.00082 2.12667 A12 1.63777 -0.00023 0.00000 -0.00352 -0.00352 1.63425 A13 1.82042 0.00021 0.00000 -0.00066 -0.00066 1.81976 A14 2.06909 -0.00007 0.00000 -0.00055 -0.00055 2.06854 A15 2.14138 0.00004 0.00000 0.00039 0.00039 2.14177 A16 2.07178 0.00003 0.00000 0.00012 0.00012 2.07190 A17 2.10861 -0.00002 0.00000 -0.00011 -0.00011 2.10850 A18 2.07138 0.00003 0.00000 0.00020 0.00020 2.07158 A19 2.10319 -0.00001 0.00000 -0.00009 -0.00009 2.10310 A20 2.09713 0.00001 0.00000 0.00003 0.00003 2.09717 A21 2.09096 -0.00000 0.00000 -0.00000 -0.00000 2.09096 A22 2.09507 -0.00000 0.00000 -0.00003 -0.00003 2.09504 A23 2.08390 0.00001 0.00000 0.00004 0.00004 2.08394 A24 2.09991 -0.00000 0.00000 -0.00003 -0.00003 2.09987 A25 2.09937 -0.00001 0.00000 -0.00000 -0.00000 2.09936 A26 2.10050 -0.00001 0.00000 0.00004 0.00004 2.10054 A27 2.09375 0.00001 0.00000 0.00003 0.00003 2.09377 A28 2.08893 0.00000 0.00000 -0.00006 -0.00006 2.08887 A29 2.10425 -0.00002 0.00000 -0.00014 -0.00014 2.10411 A30 2.08526 0.00001 0.00000 0.00005 0.00005 2.08530 A31 2.09366 0.00001 0.00000 0.00009 0.00009 2.09375 A32 1.93994 -0.00001 0.00000 -0.00018 -0.00018 1.93976 A33 1.91607 0.00001 0.00000 0.00007 0.00007 1.91614 A34 1.93896 0.00001 0.00000 0.00007 0.00007 1.93902 A35 1.88827 -0.00000 0.00000 0.00007 0.00007 1.88834 A36 1.89228 -0.00000 0.00000 0.00001 0.00001 1.89230 A37 1.88675 -0.00000 0.00000 -0.00003 -0.00003 1.88673 A38 1.69295 -0.00040 0.00000 -0.00301 -0.00301 1.68994 D1 -0.99700 0.00007 0.00000 0.01526 0.01526 -0.98174 D2 1.05974 0.00003 0.00000 0.01503 0.01503 1.07476 D3 -3.10848 0.00006 0.00000 0.01499 0.01499 -3.09350 D4 -1.02268 0.00004 0.00000 0.00280 0.00280 -1.01988 D5 1.06580 0.00004 0.00000 0.00281 0.00281 1.06861 D6 -3.13143 0.00005 0.00000 0.00286 0.00286 -3.12856 D7 -3.12930 0.00000 0.00000 0.00114 0.00114 -3.12816 D8 -1.04082 -0.00000 0.00000 0.00115 0.00115 -1.03967 D9 1.04514 0.00001 0.00000 0.00120 0.00120 1.04634 D10 1.05687 -0.00003 0.00000 0.00105 0.00105 1.05792 D11 -3.13783 -0.00004 0.00000 0.00106 0.00106 -3.13677 D12 -1.05187 -0.00003 0.00000 0.00111 0.00111 -1.05076 D13 -3.08364 -0.00021 0.00000 -0.00968 -0.00969 -3.09333 D14 -0.42089 -0.00006 0.00000 0.00076 0.00077 -0.42013 D15 1.51558 0.00009 0.00000 -0.00382 -0.00382 1.51176 D16 2.87209 0.00016 0.00000 0.01621 0.01622 2.88831 D17 -0.22224 0.00012 0.00000 0.01708 0.01708 -0.20515 D18 0.21191 -0.00001 0.00000 0.00544 0.00544 0.21734 D19 -2.88242 -0.00005 0.00000 0.00631 0.00630 -2.87612 D20 -1.69829 -0.00010 0.00000 0.00840 0.00839 -1.68990 D21 1.49056 -0.00014 0.00000 0.00926 0.00926 1.49983 D22 -2.70402 -0.00001 0.00000 -0.06443 -0.06443 -2.76845 D23 1.63851 -0.00005 0.00000 -0.06577 -0.06577 1.57274 D24 -0.52929 0.00000 0.00000 -0.06524 -0.06524 -0.59453 D25 -3.11865 -0.00004 0.00000 -0.00044 -0.00044 -3.11909 D26 0.02529 -0.00004 0.00000 -0.00032 -0.00032 0.02497 D27 -0.02240 0.00000 0.00000 -0.00127 -0.00127 -0.02367 D28 3.12154 -0.00000 0.00000 -0.00114 -0.00114 3.12040 D29 3.11230 0.00005 0.00000 0.00058 0.00058 3.11287 D30 -0.03663 0.00004 0.00000 0.00000 0.00000 -0.03663 D31 0.01803 0.00001 0.00000 0.00147 0.00147 0.01950 D32 -3.13090 0.00000 0.00000 0.00089 0.00089 -3.13001 D33 0.01278 -0.00002 0.00000 0.00013 0.00013 0.01291 D34 -3.13504 -0.00001 0.00000 0.00037 0.00037 -3.13467 D35 -3.13120 -0.00002 0.00000 0.00000 0.00000 -3.13120 D36 0.00417 -0.00000 0.00000 0.00024 0.00024 0.00441 D37 0.00157 0.00002 0.00000 0.00082 0.00082 0.00239 D38 3.13805 0.00002 0.00000 0.00057 0.00057 3.13861 D39 -3.13379 0.00001 0.00000 0.00058 0.00058 -3.13321 D40 0.00269 0.00000 0.00000 0.00033 0.00033 0.00302 D41 -0.00586 -0.00000 0.00000 -0.00062 -0.00062 -0.00648 D42 3.13359 0.00000 0.00000 -0.00040 -0.00040 3.13319 D43 3.14084 0.00000 0.00000 -0.00037 -0.00037 3.14047 D44 -0.00289 0.00000 0.00000 -0.00015 -0.00015 -0.00304 D45 -0.00408 -0.00001 0.00000 -0.00054 -0.00054 -0.00462 D46 -3.13830 -0.00000 0.00000 0.00004 0.00004 -3.13826 D47 3.13964 -0.00002 0.00000 -0.00075 -0.00075 3.13889 D48 0.00542 -0.00000 0.00000 -0.00017 -0.00017 0.00525 Item Value Threshold Converged? Maximum Force 0.000488 0.000450 NO RMS Force 0.000088 0.000300 YES Maximum Displacement 0.072240 0.001800 NO RMS Displacement 0.019463 0.001200 NO Predicted change in Energy=-2.344846D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004996 0.023935 -0.012272 2 1 0 0.028335 0.012418 1.079228 3 1 0 1.035364 0.036673 -0.375057 4 8 0 -0.647011 -1.170520 -0.464235 5 6 0 -0.101214 -2.351149 -0.025298 6 6 0 -0.830050 -3.528658 -0.619685 7 6 0 -0.236971 -4.789858 -0.538362 8 6 0 -0.855180 -5.905023 -1.094354 9 6 0 -2.073640 -5.772475 -1.756218 10 6 0 -2.663555 -4.514387 -1.857704 11 6 0 -2.045973 -3.400949 -1.296671 12 1 0 -2.511021 -2.427784 -1.376518 13 1 0 -3.607921 -4.399490 -2.377624 14 1 0 -2.556140 -6.639155 -2.192713 15 1 0 -0.383152 -6.877826 -1.016084 16 1 0 0.714695 -4.884978 -0.031128 17 8 0 1.080781 -2.424276 0.320924 18 6 0 -0.774680 1.211885 -0.539062 19 1 0 -1.800915 1.206475 -0.165484 20 1 0 -0.298451 2.140102 -0.214659 21 1 0 -0.804828 1.209499 -1.631078 22 8 0 -1.170298 -2.426627 1.771481 23 1 0 -0.570373 -3.021236 2.236939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091810 0.000000 3 H 1.092444 1.769080 0.000000 4 O 1.433913 2.058571 2.072596 0.000000 5 C 2.377493 2.612128 2.667552 1.372751 0.000000 6 C 3.699617 4.020243 4.031278 2.370334 1.506993 7 C 4.848496 5.074332 4.994087 3.643245 2.495790 8 C 6.087967 6.365624 6.276568 4.780785 3.787000 9 C 6.400035 6.776655 6.731992 4.988235 4.311847 10 C 5.578813 6.030241 6.049165 4.146041 3.821375 11 C 4.193565 4.647443 4.707575 2.761315 2.549620 12 H 3.768612 4.293437 4.433207 2.426418 2.763845 13 H 6.181807 6.681101 6.726805 4.780616 4.693201 14 H 7.463948 7.850385 7.795477 6.044699 5.395494 15 H 6.985170 7.213538 7.087553 5.739992 4.642409 16 H 4.959985 5.068380 4.944064 3.979828 2.661960 17 O 2.694822 2.760462 2.557875 2.274565 1.233827 18 C 1.515463 2.168505 2.164319 2.386996 3.662338 19 H 2.164068 2.514206 3.075197 2.659107 3.945291 20 H 2.147372 2.511568 2.495837 3.338263 4.499566 21 H 2.163772 3.077811 2.517819 2.655356 3.968855 22 O 3.250899 2.804439 3.942134 2.617262 2.092141 23 H 3.829238 3.301788 4.330327 3.275266 2.405586 6 7 8 9 10 6 C 0.000000 7 C 1.396059 0.000000 8 C 2.423438 1.391008 0.000000 9 C 2.805876 2.412896 1.392938 0.000000 10 C 2.422002 2.775763 2.405575 1.393229 0.000000 11 C 1.397529 2.403454 2.780163 2.415799 1.391370 12 H 2.147180 3.384258 3.861685 3.394471 2.146792 13 H 3.400774 3.859867 3.389837 2.150640 1.084133 14 H 3.889601 3.396370 2.153743 1.083729 2.153697 15 H 3.402026 2.146905 1.084105 2.151128 3.390341 16 H 2.138280 1.082590 2.153009 3.396822 3.858276 17 O 2.399100 2.840919 4.226885 5.047309 4.809889 18 C 4.741552 6.025782 7.138992 7.207639 6.172265 19 H 4.854932 6.208137 7.233990 7.163139 6.027936 20 H 5.708020 6.937789 8.112204 8.254489 7.250899 21 H 4.844965 6.124440 7.134916 7.097430 6.022383 22 O 2.654791 3.433851 4.517914 4.945239 4.445171 23 H 2.912939 3.307790 4.415298 5.076853 4.834978 11 12 13 14 15 11 C 0.000000 12 H 1.081524 0.000000 13 H 2.145978 2.468405 0.000000 14 H 3.398403 4.289972 2.481237 0.000000 15 H 3.864244 4.945767 4.288949 2.482599 0.000000 16 H 3.380123 4.272367 4.942342 4.295107 2.479284 17 O 3.653368 3.972702 5.759128 6.108255 4.874915 18 C 4.844419 4.118665 6.549434 8.218698 8.113216 19 H 4.750578 3.895984 6.291715 8.138424 8.251636 20 H 5.909977 5.206819 7.641811 9.278212 9.053866 21 H 4.786282 4.025633 6.314698 8.061259 8.121629 22 O 3.336116 3.421613 5.200891 5.948176 5.310678 23 H 3.848114 4.144318 5.693898 6.054291 5.048812 16 17 18 19 20 16 H 0.000000 17 O 2.512571 0.000000 18 C 6.296664 4.171807 0.000000 19 H 6.591824 4.660806 1.092130 0.000000 20 H 7.100134 4.798195 1.092528 1.769598 0.000000 21 H 6.481623 4.535433 1.092434 1.772051 1.768808 22 O 3.584144 2.677962 4.328266 4.165206 5.055679 23 H 3.204538 2.598805 5.066284 5.015916 5.720462 21 22 23 21 H 0.000000 22 O 4.993234 0.000000 23 H 5.737215 0.964428 0.000000 Stoichiometry C9H11O3(1-) Framework group C1[X(C9H11O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.925423 0.035788 -0.315629 2 1 0 3.176431 -0.669379 0.479219 3 1 0 3.081670 -0.462516 -1.275167 4 8 0 1.543841 0.395784 -0.182437 5 6 0 0.651680 -0.647495 -0.190378 6 6 0 -0.764481 -0.138222 -0.111913 7 6 0 -1.806441 -1.016610 -0.414788 8 6 0 -3.129947 -0.589688 -0.383572 9 6 0 -3.431622 0.731753 -0.062539 10 6 0 -2.396642 1.619547 0.223335 11 6 0 -1.073725 1.189349 0.196327 12 1 0 -0.275402 1.883112 0.422308 13 1 0 -2.620578 2.652012 0.466671 14 1 0 -4.461707 1.067749 -0.040171 15 1 0 -3.926744 -1.287292 -0.615407 16 1 0 -1.565153 -2.039903 -0.672959 17 8 0 0.927214 -1.725853 -0.722877 18 6 0 3.751752 1.302272 -0.216491 19 1 0 3.605897 1.793241 0.748094 20 1 0 4.812296 1.060922 -0.319514 21 1 0 3.485952 2.008100 -1.006789 22 8 0 0.764707 -1.041839 1.861151 23 1 0 0.445263 -1.950936 1.820910 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8400398 0.5498550 0.4885976 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 414 symmetry adapted cartesian basis functions of A symmetry. There are 390 symmetry adapted basis functions of A symmetry. 390 basis functions, 592 primitive gaussians, 414 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 689.5153927806 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 390 RedAO= T EigKep= 1.50D-06 NBF= 390 NBsUse= 390 1.00D-06 EigRej= -1.00D+00 NBFU= 390 Initial guess from the checkpoint file: "/scratch/webmo-13362/556511/Gau-30663.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999998 0.001700 0.000119 0.000335 Ang= 0.20 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. Inv3: Mode=1 IEnd= 10625772. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 674. Iteration 1 A*A^-1 deviation from orthogonality is 3.90D-15 for 1818 422. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 674. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 1062 1018. Error on total polarization charges = 0.02272 SCF Done: E(RB3LYP) = -575.553915028 A.U. after 13 cycles NFock= 13 Conv=0.29D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000014607 -0.000000188 -0.000016612 2 1 -0.000016547 0.000080912 -0.000014250 3 1 0.000003329 0.000004875 0.000004928 4 8 0.000057591 0.000062417 -0.000127126 5 6 -0.000079997 -0.000005050 0.000206510 6 6 -0.000004041 -0.000028488 -0.000078949 7 6 0.000022048 -0.000003789 0.000058676 8 6 -0.000003413 -0.000007631 -0.000023252 9 6 0.000004060 0.000003793 0.000017024 10 6 -0.000002191 0.000005007 -0.000022722 11 6 -0.000014446 0.000015630 0.000098663 12 1 0.000004565 0.000000373 -0.000004631 13 1 -0.000001449 0.000002413 0.000002209 14 1 -0.000000809 0.000003592 -0.000005126 15 1 0.000002034 0.000003392 -0.000012201 16 1 -0.000001406 -0.000015475 -0.000021241 17 8 0.000032619 0.000013791 -0.000094632 18 6 -0.000005837 0.000003096 0.000022570 19 1 0.000000044 0.000000897 0.000011440 20 1 -0.000001091 -0.000000319 0.000007245 21 1 -0.000005417 -0.000000860 0.000009542 22 8 0.000026670 -0.000050187 -0.000040136 23 1 -0.000001707 -0.000088202 0.000022071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000206510 RMS 0.000043040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000228279 RMS 0.000049132 Search for a saddle point. Step number 6 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.01245 -0.00068 0.00248 0.00296 0.00327 Eigenvalues --- 0.00681 0.01662 0.01727 0.01796 0.02041 Eigenvalues --- 0.02350 0.02416 0.02631 0.02856 0.02929 Eigenvalues --- 0.03038 0.04321 0.04447 0.04640 0.06087 Eigenvalues --- 0.08751 0.09208 0.09840 0.10638 0.10912 Eigenvalues --- 0.11083 0.11463 0.12172 0.12245 0.12323 Eigenvalues --- 0.12531 0.13224 0.15883 0.16258 0.18682 Eigenvalues --- 0.19372 0.19482 0.19592 0.22014 0.23302 Eigenvalues --- 0.23788 0.28356 0.28943 0.30402 0.31688 Eigenvalues --- 0.32649 0.33172 0.33358 0.34155 0.35030 Eigenvalues --- 0.35254 0.35380 0.35638 0.36027 0.36493 Eigenvalues --- 0.39045 0.40592 0.41092 0.45383 0.45626 Eigenvalues --- 0.49951 0.51940 0.69515 Eigenvectors required to have negative eigenvalues: R8 D18 D14 D19 D17 1 -0.89326 0.20421 -0.18425 0.18343 -0.11667 D13 A12 D16 A13 R5 1 0.11655 0.11463 -0.09589 0.09258 0.08505 RFO step: Lambda0=4.072435249D-07 Lambda=-6.85145710D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04524544 RMS(Int)= 0.03667983 Iteration 2 RMS(Cart)= 0.03324864 RMS(Int)= 0.00481449 Iteration 3 RMS(Cart)= 0.00466836 RMS(Int)= 0.00007350 Iteration 4 RMS(Cart)= 0.00007159 RMS(Int)= 0.00000719 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000719 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06322 -0.00002 0.00000 -0.00002 -0.00002 2.06320 R2 2.06442 0.00000 0.00000 -0.00036 -0.00036 2.06406 R3 2.70970 0.00006 0.00000 0.00087 0.00087 2.71058 R4 2.86381 -0.00001 0.00000 0.00007 0.00007 2.86388 R5 2.59412 0.00016 0.00000 -0.00188 -0.00188 2.59225 R6 2.84780 0.00001 0.00000 0.00088 0.00088 2.84868 R7 2.33159 0.00000 0.00000 -0.00297 -0.00297 2.32862 R8 3.95357 -0.00001 0.00000 0.02598 0.02598 3.97956 R9 2.63817 0.00003 0.00000 0.00165 0.00165 2.63982 R10 2.64095 -0.00004 0.00000 0.00017 0.00017 2.64112 R11 2.62862 0.00001 0.00000 -0.00028 -0.00028 2.62835 R12 2.04580 -0.00001 0.00000 -0.00018 -0.00018 2.04562 R13 2.63227 -0.00000 0.00000 0.00032 0.00032 2.63259 R14 2.04866 -0.00000 0.00000 -0.00003 -0.00003 2.04864 R15 2.63282 0.00000 0.00000 -0.00027 -0.00027 2.63255 R16 2.04795 -0.00000 0.00000 -0.00002 -0.00002 2.04793 R17 2.62931 -0.00000 0.00000 0.00007 0.00007 2.62938 R18 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R19 2.04378 -0.00000 0.00000 -0.00025 -0.00025 2.04353 R20 2.06383 -0.00000 0.00000 -0.00003 -0.00003 2.06380 R21 2.06458 0.00000 0.00000 -0.00000 -0.00000 2.06458 R22 2.06440 -0.00000 0.00000 -0.00014 -0.00014 2.06426 R23 1.82250 0.00005 0.00000 0.00110 0.00110 1.82361 A1 1.88805 0.00002 0.00000 0.00122 0.00122 1.88926 A2 1.89235 0.00006 0.00000 0.00260 0.00259 1.89494 A3 1.94634 -0.00007 0.00000 -0.00449 -0.00449 1.94185 A4 1.91124 0.00000 0.00000 0.00056 0.00056 1.91181 A5 1.93978 -0.00000 0.00000 0.00075 0.00075 1.94053 A6 1.88544 -0.00001 0.00000 -0.00053 -0.00053 1.88491 A7 2.02067 0.00023 0.00000 0.00700 0.00700 2.02766 A8 1.93222 -0.00004 0.00000 0.00340 0.00337 1.93558 A9 2.11951 -0.00002 0.00000 0.00318 0.00319 2.12270 A10 1.67344 0.00022 0.00000 -0.01439 -0.01437 1.65907 A11 2.12667 0.00002 0.00000 -0.00237 -0.00238 2.12429 A12 1.63425 -0.00020 0.00000 -0.00458 -0.00457 1.62968 A13 1.81976 0.00006 0.00000 0.00892 0.00892 1.82869 A14 2.06854 0.00004 0.00000 -0.00016 -0.00017 2.06838 A15 2.14177 -0.00007 0.00000 0.00010 0.00009 2.14186 A16 2.07190 0.00002 0.00000 -0.00020 -0.00020 2.07169 A17 2.10850 -0.00003 0.00000 -0.00057 -0.00057 2.10792 A18 2.07158 0.00003 0.00000 0.00160 0.00160 2.07318 A19 2.10310 -0.00000 0.00000 -0.00102 -0.00102 2.10208 A20 2.09717 0.00000 0.00000 0.00054 0.00054 2.09771 A21 2.09096 0.00000 0.00000 -0.00022 -0.00022 2.09073 A22 2.09504 -0.00000 0.00000 -0.00033 -0.00033 2.09472 A23 2.08394 0.00001 0.00000 -0.00004 -0.00004 2.08390 A24 2.09987 -0.00000 0.00000 0.00002 0.00002 2.09989 A25 2.09936 -0.00001 0.00000 0.00001 0.00001 2.09937 A26 2.10054 -0.00001 0.00000 -0.00002 -0.00002 2.10052 A27 2.09377 0.00000 0.00000 0.00026 0.00026 2.09404 A28 2.08887 0.00000 0.00000 -0.00024 -0.00024 2.08863 A29 2.10411 -0.00000 0.00000 0.00031 0.00031 2.10442 A30 2.08530 -0.00000 0.00000 -0.00018 -0.00019 2.08512 A31 2.09375 0.00000 0.00000 -0.00009 -0.00010 2.09365 A32 1.93976 0.00000 0.00000 0.00031 0.00031 1.94007 A33 1.91614 -0.00000 0.00000 -0.00107 -0.00107 1.91507 A34 1.93902 -0.00001 0.00000 0.00039 0.00039 1.93941 A35 1.88834 0.00000 0.00000 -0.00046 -0.00046 1.88788 A36 1.89230 0.00000 0.00000 0.00043 0.00043 1.89273 A37 1.88673 0.00000 0.00000 0.00039 0.00039 1.88712 A38 1.68994 0.00004 0.00000 0.03261 0.03261 1.72256 D1 -0.98174 -0.00007 0.00000 -0.06118 -0.06118 -1.04292 D2 1.07476 -0.00002 0.00000 -0.05790 -0.05790 1.01687 D3 -3.09350 -0.00002 0.00000 -0.05698 -0.05698 3.13271 D4 -1.01988 -0.00002 0.00000 -0.00305 -0.00305 -1.02293 D5 1.06861 -0.00002 0.00000 -0.00411 -0.00411 1.06449 D6 -3.12856 -0.00002 0.00000 -0.00407 -0.00407 -3.13263 D7 -3.12816 0.00001 0.00000 -0.00204 -0.00204 -3.13021 D8 -1.03967 0.00001 0.00000 -0.00311 -0.00311 -1.04278 D9 1.04634 0.00001 0.00000 -0.00306 -0.00306 1.04328 D10 1.05792 0.00001 0.00000 -0.00285 -0.00285 1.05508 D11 -3.13677 0.00001 0.00000 -0.00392 -0.00391 -3.14068 D12 -1.05076 0.00001 0.00000 -0.00387 -0.00387 -1.05463 D13 -3.09333 -0.00001 0.00000 0.00217 0.00215 -3.09118 D14 -0.42013 -0.00010 0.00000 0.01024 0.01026 -0.40987 D15 1.51176 0.00012 0.00000 0.01225 0.01226 1.52402 D16 2.88831 -0.00008 0.00000 0.06969 0.06969 2.95800 D17 -0.20515 -0.00009 0.00000 0.07608 0.07608 -0.12907 D18 0.21734 0.00003 0.00000 0.05983 0.05983 0.27718 D19 -2.87612 0.00001 0.00000 0.06622 0.06623 -2.80989 D20 -1.68990 0.00008 0.00000 0.05282 0.05281 -1.63708 D21 1.49983 0.00006 0.00000 0.05921 0.05921 1.55904 D22 -2.76845 -0.00008 0.00000 -0.41797 -0.41793 3.09681 D23 1.57274 -0.00004 0.00000 -0.41924 -0.41927 1.15347 D24 -0.59453 -0.00000 0.00000 -0.41734 -0.41734 -1.01187 D25 -3.11909 0.00000 0.00000 0.00710 0.00710 -3.11199 D26 0.02497 -0.00001 0.00000 0.00352 0.00352 0.02850 D27 -0.02367 0.00002 0.00000 0.00097 0.00097 -0.02270 D28 3.12040 0.00001 0.00000 -0.00260 -0.00260 3.11779 D29 3.11287 -0.00000 0.00000 -0.00986 -0.00986 3.10301 D30 -0.03663 0.00002 0.00000 -0.00478 -0.00478 -0.04141 D31 0.01950 -0.00002 0.00000 -0.00346 -0.00346 0.01604 D32 -3.13001 -0.00000 0.00000 0.00162 0.00162 -3.12838 D33 0.01291 -0.00000 0.00000 0.00101 0.00101 0.01392 D34 -3.13467 -0.00001 0.00000 -0.00037 -0.00037 -3.13504 D35 -3.13120 0.00000 0.00000 0.00465 0.00465 -3.12655 D36 0.00441 0.00000 0.00000 0.00327 0.00327 0.00767 D37 0.00239 -0.00000 0.00000 -0.00051 -0.00051 0.00188 D38 3.13861 -0.00000 0.00000 -0.00251 -0.00251 3.13610 D39 -3.13321 0.00000 0.00000 0.00087 0.00087 -3.13233 D40 0.00302 -0.00000 0.00000 -0.00112 -0.00113 0.00189 D41 -0.00648 -0.00000 0.00000 -0.00198 -0.00198 -0.00847 D42 3.13319 -0.00000 0.00000 -0.00208 -0.00207 3.13111 D43 3.14047 -0.00000 0.00000 0.00002 0.00001 3.14049 D44 -0.00304 0.00000 0.00000 -0.00008 -0.00008 -0.00312 D45 -0.00462 0.00002 0.00000 0.00400 0.00400 -0.00062 D46 -3.13826 -0.00000 0.00000 -0.00110 -0.00110 -3.13936 D47 3.13889 0.00001 0.00000 0.00409 0.00410 -3.14020 D48 0.00525 -0.00001 0.00000 -0.00101 -0.00101 0.00424 Item Value Threshold Converged? Maximum Force 0.000228 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.503556 0.001800 NO RMS Displacement 0.070719 0.001200 NO Predicted change in Energy=-2.440359D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000293 0.045393 -0.006784 2 1 0 0.032319 0.053843 1.084511 3 1 0 1.027086 0.053658 -0.379134 4 8 0 -0.655720 -1.156050 -0.435287 5 6 0 -0.071879 -2.335410 -0.048041 6 6 0 -0.814999 -3.516239 -0.618866 7 6 0 -0.235477 -4.782941 -0.513766 8 6 0 -0.863297 -5.899895 -1.054834 9 6 0 -2.076486 -5.765103 -1.726212 10 6 0 -2.651985 -4.502678 -1.851788 11 6 0 -2.026747 -3.387245 -1.303242 12 1 0 -2.480177 -2.410562 -1.402719 13 1 0 -3.590999 -4.385571 -2.380826 14 1 0 -2.564902 -6.633294 -2.152989 15 1 0 -0.402211 -6.876322 -0.958692 16 1 0 0.714098 -4.880990 -0.003382 17 8 0 1.124733 -2.400276 0.238946 18 6 0 -0.786075 1.224908 -0.542614 19 1 0 -1.809324 1.222580 -0.160941 20 1 0 -0.308986 2.157592 -0.232605 21 1 0 -0.824318 1.209252 -1.634191 22 8 0 -1.074135 -2.440347 1.801079 23 1 0 -0.728013 -3.287706 2.106744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091797 0.000000 3 H 1.092253 1.769694 0.000000 4 O 1.434375 2.060832 2.073254 0.000000 5 C 2.382254 2.646141 2.650470 1.371758 0.000000 6 C 3.704668 4.045359 4.024290 2.372670 1.507456 7 C 4.860599 5.101048 5.000488 3.652000 2.496812 8 C 6.098413 6.389517 6.282906 4.788631 3.787549 9 C 6.405569 6.797600 6.730881 4.992838 4.312482 10 C 5.578850 6.048903 6.038582 4.146260 3.821976 11 C 4.191980 4.667141 4.692514 2.758857 2.550176 12 H 3.759399 4.309552 4.406926 2.416271 2.764182 13 H 6.177937 6.696671 6.711203 4.778158 4.693533 14 H 7.469356 7.870500 7.795144 6.049436 5.396089 15 H 6.998447 7.238141 7.099535 5.749759 4.643090 16 H 4.977828 5.099109 4.958820 3.992257 2.664532 17 O 2.702969 2.816212 2.532459 2.274357 1.232253 18 C 1.515502 2.165340 2.164742 2.386938 3.664771 19 H 2.164313 2.511722 3.075584 2.657810 3.961157 20 H 2.146633 2.505402 2.496617 3.337892 4.503038 21 H 2.164026 3.075734 2.517591 2.657151 3.955587 22 O 3.256021 2.821117 3.922821 2.612629 2.105891 23 H 4.013350 3.576174 4.519367 3.318299 2.445502 6 7 8 9 10 6 C 0.000000 7 C 1.396935 0.000000 8 C 2.423678 1.390862 0.000000 9 C 2.806236 2.413293 1.393106 0.000000 10 C 2.422329 2.776394 2.405568 1.393085 0.000000 11 C 1.397621 2.404140 2.780059 2.415696 1.391408 12 H 2.147036 3.384834 3.861446 3.394195 2.146656 13 H 3.400944 3.860485 3.389954 2.150669 1.084132 14 H 3.889952 3.396628 2.153898 1.083718 2.153562 15 H 3.402357 2.146625 1.084091 2.151068 3.390176 16 H 2.139978 1.082496 2.152184 3.396640 3.858788 17 O 2.396617 2.844967 4.227701 5.042986 4.801548 18 C 4.741848 6.033096 7.143609 7.205992 6.164479 19 H 4.863619 6.218342 7.240419 7.165834 6.028899 20 H 5.709431 6.946614 8.118276 8.253727 7.243659 21 H 4.833346 6.124416 7.132821 7.086468 6.001155 22 O 2.660983 3.398471 4.491009 4.949798 4.481770 23 H 2.736557 3.057023 4.103341 4.758932 4.565940 11 12 13 14 15 11 C 0.000000 12 H 1.081390 0.000000 13 H 2.145863 2.468053 0.000000 14 H 3.398311 4.289703 2.481339 0.000000 15 H 3.864128 4.945515 4.288901 2.482467 0.000000 16 H 3.381293 4.273705 4.942827 4.294557 2.477925 17 O 3.644760 3.961129 5.748281 6.103540 4.878614 18 C 4.836298 4.101999 6.536368 8.216378 8.120985 19 H 4.754221 3.897663 6.289167 8.139651 8.258849 20 H 5.902727 5.191460 7.628856 9.276675 9.063525 21 H 4.762683 3.987292 6.286019 8.050113 8.124714 22 O 3.382440 3.498881 5.254220 5.952969 5.267418 23 H 3.650291 4.019427 5.435098 5.719480 4.730878 16 17 18 19 20 16 H 0.000000 17 O 2.526120 0.000000 18 C 6.310569 4.171809 0.000000 19 H 6.606516 4.679070 1.092116 0.000000 20 H 7.116240 4.801257 1.092528 1.769293 0.000000 21 H 6.489785 4.509561 1.092359 1.772253 1.769000 22 O 3.522868 2.697571 4.360043 4.219842 5.085506 23 H 3.011789 2.776485 5.233179 5.162782 5.941330 21 22 23 21 H 0.000000 22 O 5.018274 0.000000 23 H 5.850342 0.965012 0.000000 Stoichiometry C9H11O3(1-) Framework group C1[X(C9H11O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.936885 0.033646 -0.284799 2 1 0 3.200131 -0.671157 0.506387 3 1 0 3.088637 -0.460191 -1.247147 4 8 0 1.554430 0.387584 -0.139957 5 6 0 0.654369 -0.644875 -0.215049 6 6 0 -0.760290 -0.133161 -0.118553 7 6 0 -1.808261 -1.013246 -0.398970 8 6 0 -3.129933 -0.581908 -0.358621 9 6 0 -3.424848 0.744742 -0.052402 10 6 0 -2.384692 1.633456 0.210177 11 6 0 -1.063336 1.198780 0.177152 12 1 0 -0.260964 1.893622 0.384030 13 1 0 -2.602978 2.670236 0.439919 14 1 0 -4.453670 1.084211 -0.025386 15 1 0 -3.931116 -1.280021 -0.573095 16 1 0 -1.573797 -2.039781 -0.650068 17 8 0 0.924494 -1.696363 -0.798020 18 6 0 3.758228 1.303386 -0.185284 19 1 0 3.615013 1.790738 0.781513 20 1 0 4.819122 1.065705 -0.293124 21 1 0 3.486703 2.010499 -0.972374 22 8 0 0.752175 -1.125744 1.832871 23 1 0 0.095396 -1.832606 1.848280 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8350532 0.5503452 0.4877295 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 414 symmetry adapted cartesian basis functions of A symmetry. There are 390 symmetry adapted basis functions of A symmetry. 390 basis functions, 592 primitive gaussians, 414 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 689.2470702228 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 390 RedAO= T EigKep= 1.62D-06 NBF= 390 NBsUse= 390 1.00D-06 EigRej= -1.00D+00 NBFU= 390 Initial guess from the checkpoint file: "/scratch/webmo-13362/556511/Gau-30663.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999967 -0.007658 0.001542 0.002080 Ang= -0.93 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. Inv3: Mode=1 IEnd= 10773075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1878. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1725 497. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1878. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 1872 375. Error on total polarization charges = 0.02302 SCF Done: E(RB3LYP) = -575.553808310 A.U. after 14 cycles NFock= 14 Conv=0.70D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000101697 -0.000260171 -0.000227906 2 1 0.000198932 -0.000250751 0.000224055 3 1 -0.000036884 -0.000039602 0.000105812 4 8 0.000204081 0.000140457 -0.000245370 5 6 -0.000109033 -0.000167090 -0.000564604 6 6 0.000205250 0.000107319 -0.000285977 7 6 -0.000179694 0.000333236 -0.000026061 8 6 -0.000026034 -0.000068433 0.000013516 9 6 0.000046226 0.000096788 -0.000030789 10 6 -0.000043090 -0.000142955 0.000044504 11 6 0.000024440 0.000072840 0.000079290 12 1 -0.000029077 0.000012904 0.000040798 13 1 -0.000004797 -0.000013121 0.000041385 14 1 0.000002098 -0.000002958 0.000033090 15 1 0.000001393 0.000011768 0.000019399 16 1 0.000020159 0.000016415 0.000059203 17 8 0.000260021 0.000346126 0.000011868 18 6 0.000003439 0.000057177 -0.000003199 19 1 -0.000004547 -0.000025402 -0.000011087 20 1 -0.000022955 0.000010205 -0.000018160 21 1 0.000010187 -0.000027179 0.000003202 22 8 -0.000290031 -0.000635228 0.000417451 23 1 -0.000128389 0.000427655 0.000319581 ------------------------------------------------------------------- Cartesian Forces: Max 0.000635228 RMS 0.000181701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001193316 RMS 0.000200857 Search for a saddle point. Step number 7 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.01241 0.00047 0.00248 0.00296 0.00328 Eigenvalues --- 0.00684 0.01662 0.01727 0.01797 0.02042 Eigenvalues --- 0.02350 0.02416 0.02631 0.02856 0.02929 Eigenvalues --- 0.03051 0.04321 0.04447 0.04641 0.06087 Eigenvalues --- 0.08751 0.09209 0.09839 0.10638 0.10912 Eigenvalues --- 0.11083 0.11463 0.12172 0.12245 0.12323 Eigenvalues --- 0.12531 0.13224 0.15885 0.16258 0.18683 Eigenvalues --- 0.19372 0.19481 0.19592 0.22015 0.23304 Eigenvalues --- 0.23791 0.28356 0.28943 0.30404 0.31687 Eigenvalues --- 0.32650 0.33172 0.33358 0.34155 0.35032 Eigenvalues --- 0.35254 0.35380 0.35638 0.36027 0.36493 Eigenvalues --- 0.39073 0.40592 0.41095 0.45384 0.45627 Eigenvalues --- 0.49952 0.51942 0.69515 Eigenvectors required to have negative eigenvalues: R8 D18 D14 D19 D17 1 -0.89223 0.19649 -0.18556 0.17478 -0.12537 D13 A12 D16 A13 R5 1 0.11617 0.11423 -0.10366 0.09146 0.08494 RFO step: Lambda0=5.225010479D-05 Lambda=-1.61974270D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03427716 RMS(Int)= 0.00870272 Iteration 2 RMS(Cart)= 0.00879802 RMS(Int)= 0.00024607 Iteration 3 RMS(Cart)= 0.00023143 RMS(Int)= 0.00000710 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000710 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06320 0.00023 0.00000 0.00036 0.00036 2.06356 R2 2.06406 -0.00007 0.00000 0.00022 0.00022 2.06428 R3 2.71058 -0.00040 0.00000 -0.00122 -0.00122 2.70936 R4 2.86388 0.00003 0.00000 0.00005 0.00005 2.86393 R5 2.59225 -0.00040 0.00000 0.00347 0.00347 2.59571 R6 2.84868 -0.00033 0.00000 -0.00011 -0.00011 2.84857 R7 2.32862 0.00024 0.00000 0.00308 0.00308 2.33170 R8 3.97956 0.00086 0.00000 -0.03586 -0.03586 3.94370 R9 2.63982 -0.00035 0.00000 -0.00136 -0.00136 2.63846 R10 2.64112 -0.00004 0.00000 -0.00019 -0.00019 2.64093 R11 2.62835 -0.00002 0.00000 0.00029 0.00029 2.62864 R12 2.04562 0.00004 0.00000 0.00017 0.00017 2.04579 R13 2.63259 -0.00005 0.00000 -0.00028 -0.00028 2.63231 R14 2.04864 -0.00001 0.00000 0.00002 0.00002 2.04865 R15 2.63255 -0.00006 0.00000 0.00017 0.00017 2.63272 R16 2.04793 -0.00001 0.00000 0.00002 0.00002 2.04794 R17 2.62938 0.00008 0.00000 0.00005 0.00005 2.62943 R18 2.04871 -0.00002 0.00000 0.00000 0.00000 2.04871 R19 2.04353 0.00002 0.00000 0.00018 0.00018 2.04371 R20 2.06380 0.00000 0.00000 0.00004 0.00004 2.06384 R21 2.06458 -0.00001 0.00000 0.00000 0.00000 2.06458 R22 2.06426 -0.00000 0.00000 0.00012 0.00012 2.06438 R23 1.82361 -0.00032 0.00000 -0.00075 -0.00075 1.82286 A1 1.88926 -0.00015 0.00000 -0.00154 -0.00154 1.88773 A2 1.89494 -0.00017 0.00000 -0.00148 -0.00148 1.89346 A3 1.94185 0.00024 0.00000 0.00306 0.00306 1.94491 A4 1.91181 -0.00002 0.00000 -0.00003 -0.00003 1.91178 A5 1.94053 0.00006 0.00000 -0.00057 -0.00057 1.93996 A6 1.88491 0.00002 0.00000 0.00052 0.00052 1.88543 A7 2.02766 -0.00119 0.00000 -0.00568 -0.00568 2.02198 A8 1.93558 0.00018 0.00000 -0.00319 -0.00323 1.93235 A9 2.12270 -0.00045 0.00000 -0.00405 -0.00408 2.11862 A10 1.65907 0.00003 0.00000 0.01071 0.01072 1.66979 A11 2.12429 0.00030 0.00000 0.00099 0.00096 2.12524 A12 1.62968 -0.00019 0.00000 0.00404 0.00405 1.63373 A13 1.82869 0.00011 0.00000 -0.00100 -0.00099 1.82769 A14 2.06838 -0.00023 0.00000 0.00003 0.00002 2.06839 A15 2.14186 0.00017 0.00000 0.00016 0.00015 2.14201 A16 2.07169 0.00008 0.00000 0.00018 0.00018 2.07187 A17 2.10792 0.00006 0.00000 0.00048 0.00048 2.10841 A18 2.07318 -0.00006 0.00000 -0.00111 -0.00111 2.07207 A19 2.10208 -0.00001 0.00000 0.00063 0.00063 2.10271 A20 2.09771 -0.00005 0.00000 -0.00046 -0.00046 2.09725 A21 2.09073 0.00001 0.00000 0.00017 0.00017 2.09091 A22 2.09472 0.00004 0.00000 0.00029 0.00029 2.09501 A23 2.08390 0.00001 0.00000 0.00004 0.00004 2.08394 A24 2.09989 -0.00002 0.00000 -0.00003 -0.00003 2.09987 A25 2.09937 0.00001 0.00000 -0.00000 -0.00000 2.09937 A26 2.10052 -0.00002 0.00000 0.00003 0.00003 2.10055 A27 2.09404 0.00000 0.00000 -0.00020 -0.00020 2.09383 A28 2.08863 0.00001 0.00000 0.00018 0.00018 2.08880 A29 2.10442 -0.00008 0.00000 -0.00027 -0.00027 2.10415 A30 2.08512 0.00004 0.00000 0.00012 0.00011 2.08523 A31 2.09365 0.00005 0.00000 0.00014 0.00014 2.09379 A32 1.94007 -0.00002 0.00000 -0.00017 -0.00017 1.93990 A33 1.91507 0.00006 0.00000 0.00103 0.00103 1.91610 A34 1.93941 -0.00005 0.00000 -0.00054 -0.00054 1.93887 A35 1.88788 -0.00000 0.00000 0.00036 0.00036 1.88824 A36 1.89273 0.00002 0.00000 -0.00040 -0.00040 1.89233 A37 1.88712 0.00000 0.00000 -0.00027 -0.00027 1.88685 A38 1.72256 0.00068 0.00000 -0.01004 -0.01004 1.71252 D1 -1.04292 0.00027 0.00000 0.03948 0.03948 -1.00343 D2 1.01687 -0.00002 0.00000 0.03676 0.03676 1.05362 D3 3.13271 0.00006 0.00000 0.03636 0.03636 -3.11411 D4 -1.02293 0.00000 0.00000 0.00099 0.00099 -1.02194 D5 1.06449 0.00002 0.00000 0.00200 0.00200 1.06649 D6 -3.13263 0.00003 0.00000 0.00198 0.00198 -3.13065 D7 -3.13021 -0.00002 0.00000 0.00125 0.00125 -3.12895 D8 -1.04278 0.00000 0.00000 0.00226 0.00226 -1.04052 D9 1.04328 0.00001 0.00000 0.00224 0.00224 1.04552 D10 1.05508 -0.00004 0.00000 0.00130 0.00130 1.05638 D11 -3.14068 -0.00002 0.00000 0.00231 0.00231 -3.13837 D12 -1.05463 -0.00002 0.00000 0.00229 0.00229 -1.05233 D13 -3.09118 -0.00016 0.00000 -0.00298 -0.00300 -3.09418 D14 -0.40987 0.00000 0.00000 -0.01600 -0.01598 -0.42585 D15 1.52402 0.00001 0.00000 -0.01113 -0.01114 1.51289 D16 2.95800 0.00000 0.00000 -0.04591 -0.04591 2.91209 D17 -0.12907 -0.00013 0.00000 -0.05391 -0.05391 -0.18298 D18 0.27718 0.00007 0.00000 -0.03133 -0.03132 0.24585 D19 -2.80989 -0.00006 0.00000 -0.03933 -0.03933 -2.84922 D20 -1.63708 -0.00002 0.00000 -0.03314 -0.03314 -1.67023 D21 1.55904 -0.00015 0.00000 -0.04114 -0.04115 1.51789 D22 3.09681 0.00035 0.00000 0.24516 0.24517 -2.94121 D23 1.15347 0.00019 0.00000 0.24685 0.24684 1.40031 D24 -1.01187 -0.00009 0.00000 0.24461 0.24461 -0.76726 D25 -3.11199 -0.00011 0.00000 -0.00751 -0.00751 -3.11950 D26 0.02850 -0.00007 0.00000 -0.00489 -0.00489 0.02361 D27 -0.02270 0.00002 0.00000 0.00017 0.00017 -0.02253 D28 3.11779 0.00006 0.00000 0.00279 0.00279 3.12058 D29 3.10301 0.00012 0.00000 0.00942 0.00942 3.11243 D30 -0.04141 0.00005 0.00000 0.00581 0.00581 -0.03560 D31 0.01604 0.00000 0.00000 0.00140 0.00140 0.01745 D32 -3.12838 -0.00007 0.00000 -0.00220 -0.00220 -3.13059 D33 0.01392 -0.00002 0.00000 -0.00095 -0.00095 0.01297 D34 -3.13504 0.00001 0.00000 0.00034 0.00034 -3.13471 D35 -3.12655 -0.00005 0.00000 -0.00361 -0.00361 -3.13016 D36 0.00767 -0.00003 0.00000 -0.00233 -0.00233 0.00535 D37 0.00188 -0.00001 0.00000 0.00015 0.00015 0.00203 D38 3.13610 0.00003 0.00000 0.00196 0.00196 3.13806 D39 -3.13233 -0.00004 0.00000 -0.00113 -0.00113 -3.13347 D40 0.00189 0.00000 0.00000 0.00067 0.00067 0.00257 D41 -0.00847 0.00003 0.00000 0.00142 0.00142 -0.00704 D42 3.13111 0.00005 0.00000 0.00196 0.00196 3.13307 D43 3.14049 -0.00001 0.00000 -0.00038 -0.00038 3.14011 D44 -0.00312 0.00000 0.00000 0.00015 0.00015 -0.00297 D45 -0.00062 -0.00003 0.00000 -0.00222 -0.00222 -0.00283 D46 -3.13936 0.00004 0.00000 0.00141 0.00141 -3.13796 D47 -3.14020 -0.00004 0.00000 -0.00275 -0.00275 3.14024 D48 0.00424 0.00003 0.00000 0.00088 0.00088 0.00511 Item Value Threshold Converged? Maximum Force 0.001193 0.000450 NO RMS Force 0.000201 0.000300 YES Maximum Displacement 0.273570 0.001800 NO RMS Displacement 0.041433 0.001200 NO Predicted change in Energy=-7.042678D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001346 0.032932 -0.009252 2 1 0 0.023460 0.028195 1.082504 3 1 0 1.032157 0.044238 -0.370592 4 8 0 -0.650211 -1.163522 -0.455972 5 6 0 -0.090586 -2.344207 -0.032227 6 6 0 -0.823552 -3.522940 -0.620110 7 6 0 -0.235491 -4.786032 -0.529556 8 6 0 -0.857609 -5.902433 -1.078684 9 6 0 -2.074803 -5.769557 -1.742850 10 6 0 -2.659773 -4.509969 -1.853212 11 6 0 -2.038909 -3.395305 -1.298104 12 1 0 -2.500245 -2.420983 -1.384569 13 1 0 -3.603033 -4.394784 -2.375071 14 1 0 -2.560005 -6.637190 -2.174422 15 1 0 -0.389539 -6.876547 -0.993337 16 1 0 0.715671 -4.881833 -0.021520 17 8 0 1.098961 -2.413001 0.288261 18 6 0 -0.778013 1.218387 -0.542284 19 1 0 -1.805007 1.213988 -0.170767 20 1 0 -0.302956 2.148138 -0.220558 21 1 0 -0.805906 1.211536 -1.634331 22 8 0 -1.132201 -2.429574 1.774142 23 1 0 -0.630957 -3.142939 2.186879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091990 0.000000 3 H 1.092367 1.768959 0.000000 4 O 1.433732 2.059353 2.072761 0.000000 5 C 2.379027 2.623724 2.660773 1.373593 0.000000 6 C 3.701057 4.028260 4.028730 2.371463 1.507400 7 C 4.852753 5.083559 4.996369 3.646914 2.496165 8 C 6.091802 6.373333 6.279770 4.784147 3.787396 9 C 6.401925 6.782276 6.733239 4.990098 4.312351 10 C 5.578503 6.034327 6.047256 4.146001 3.821941 11 C 4.192444 4.651991 4.703422 2.760167 2.550139 12 H 3.764459 4.295813 4.425305 2.422008 2.764268 13 H 6.180074 6.683489 6.723677 4.779450 4.693726 14 H 7.465856 7.855521 7.797365 6.046604 5.395992 15 H 6.990144 7.221852 7.092693 5.744159 4.642759 16 H 4.966420 5.080000 4.948554 3.984999 2.662651 17 O 2.697380 2.783337 2.544911 2.274793 1.233883 18 C 1.515529 2.167684 2.164445 2.386896 3.663986 19 H 2.164230 2.513978 3.075345 2.658468 3.952112 20 H 2.147405 2.509716 2.496284 3.338128 4.501304 21 H 2.163711 3.077229 2.517557 2.655875 3.965064 22 O 3.244897 2.802596 3.924803 2.609332 2.086916 23 H 3.912665 3.421110 4.411882 3.301988 2.419588 6 7 8 9 10 6 C 0.000000 7 C 1.396215 0.000000 8 C 2.423518 1.391016 0.000000 9 C 2.805970 2.412980 1.392959 0.000000 10 C 2.422081 2.775864 2.405545 1.393174 0.000000 11 C 1.397519 2.403560 2.780162 2.415815 1.391435 12 H 2.147093 3.384319 3.861647 3.394454 2.146844 13 H 3.400811 3.859966 3.389835 2.150626 1.084133 14 H 3.889693 3.396430 2.153755 1.083726 2.153648 15 H 3.402109 2.146877 1.084100 2.151119 3.390287 16 H 2.138716 1.082584 2.152773 3.396730 3.858368 17 O 2.398574 2.842685 4.227628 5.046252 4.807418 18 C 4.742184 6.028892 7.141438 7.207939 6.170382 19 H 4.858359 6.212274 7.236389 7.163389 6.027017 20 H 5.708921 6.941379 8.115154 8.255102 7.249175 21 H 4.841923 6.125089 7.135824 7.096305 6.018335 22 O 2.650124 3.415261 4.502751 4.940974 4.451878 23 H 2.839133 3.199244 4.281364 4.942326 4.723050 11 12 13 14 15 11 C 0.000000 12 H 1.081486 0.000000 13 H 2.145996 2.468426 0.000000 14 H 3.398424 4.289970 2.481240 0.000000 15 H 3.864240 4.945726 4.288926 2.482575 0.000000 16 H 3.380405 4.272681 4.942431 4.294917 2.478871 17 O 3.650712 3.968968 5.755827 6.107095 4.876614 18 C 4.842239 4.113458 6.545802 8.218847 8.116792 19 H 4.750914 3.894828 6.288893 8.137914 8.254510 20 H 5.907995 5.201909 7.638210 9.278677 9.058125 21 H 4.780830 4.016013 6.308997 8.060463 8.124120 22 O 3.345662 3.442248 5.213734 5.944225 5.290185 23 H 3.767110 4.095204 5.586746 5.912018 4.910385 16 17 18 19 20 16 H 0.000000 17 O 2.517540 0.000000 18 C 6.301981 4.171309 0.000000 19 H 6.598115 4.668917 1.092135 0.000000 20 H 7.106174 4.798777 1.092531 1.769540 0.000000 21 H 6.484250 4.523510 1.092425 1.772069 1.768880 22 O 3.557051 2.680710 4.335769 4.184601 5.061810 23 H 3.116759 2.670239 5.146952 5.091139 5.822270 21 22 23 21 H 0.000000 22 O 4.998183 0.000000 23 H 5.796007 0.964618 0.000000 Stoichiometry C9H11O3(1-) Framework group C1[X(C9H11O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.929888 0.033118 -0.299835 2 1 0 3.183038 -0.667388 0.498695 3 1 0 3.086475 -0.470238 -1.256590 4 8 0 1.548345 0.392995 -0.167864 5 6 0 0.652907 -0.648244 -0.195564 6 6 0 -0.762655 -0.136451 -0.114899 7 6 0 -1.806927 -1.015776 -0.407642 8 6 0 -3.129808 -0.587114 -0.373599 9 6 0 -3.428729 0.736763 -0.060023 10 6 0 -2.391671 1.625166 0.215995 11 6 0 -1.069331 1.193096 0.187286 12 1 0 -0.269365 1.887276 0.405876 13 1 0 -2.613411 2.659494 0.453355 14 1 0 -4.458325 1.074131 -0.036005 15 1 0 -3.928336 -1.285316 -0.597517 16 1 0 -1.568271 -2.040867 -0.661057 17 8 0 0.926807 -1.716854 -0.748303 18 6 0 3.755621 1.300556 -0.207136 19 1 0 3.608781 1.797040 0.754478 20 1 0 4.816359 1.059038 -0.307775 21 1 0 3.490143 2.001643 -1.001737 22 8 0 0.758263 -1.065270 1.846545 23 1 0 0.289837 -1.908470 1.837762 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8421796 0.5502589 0.4883437 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 414 symmetry adapted cartesian basis functions of A symmetry. There are 390 symmetry adapted basis functions of A symmetry. 390 basis functions, 592 primitive gaussians, 414 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 689.6063407511 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 390 RedAO= T EigKep= 1.59D-06 NBF= 390 NBsUse= 390 1.00D-06 EigRej= -1.00D+00 NBFU= 390 Initial guess from the checkpoint file: "/scratch/webmo-13362/556511/Gau-30663.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999982 0.005823 -0.000801 -0.001150 Ang= 0.69 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. Inv3: Mode=1 IEnd= 10693632. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1882. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 1721 496. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1882. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1801 507. Error on total polarization charges = 0.02278 SCF Done: E(RB3LYP) = -575.553910341 A.U. after 14 cycles NFock= 14 Conv=0.27D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000030898 0.000017850 0.000061716 2 1 0.000016237 -0.000017418 -0.000015048 3 1 0.000003434 0.000004626 -0.000015955 4 8 -0.000056988 -0.000056617 0.000156409 5 6 0.000136671 -0.000019619 -0.000013503 6 6 -0.000027617 0.000045021 0.000108560 7 6 0.000042366 0.000024436 0.000011996 8 6 0.000001973 0.000011516 -0.000007707 9 6 -0.000003742 -0.000021740 0.000000584 10 6 0.000009249 0.000023028 0.000010536 11 6 -0.000055823 -0.000049060 -0.000078802 12 1 0.000002395 -0.000006507 0.000003625 13 1 -0.000004955 -0.000000163 0.000003677 14 1 -0.000000922 -0.000000898 -0.000001618 15 1 0.000004797 -0.000000400 -0.000008714 16 1 0.000004875 0.000003529 -0.000030433 17 8 -0.000175700 -0.000062134 0.000024220 18 6 -0.000006631 -0.000008676 -0.000002086 19 1 -0.000004178 0.000000144 0.000008063 20 1 -0.000003270 -0.000002720 0.000004989 21 1 -0.000009486 0.000004278 0.000003284 22 8 -0.000086839 0.000083717 -0.000229219 23 1 0.000183258 0.000027807 0.000005424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000229219 RMS 0.000057092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000237060 RMS 0.000053494 Search for a saddle point. Step number 8 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01238 0.00034 0.00248 0.00294 0.00326 Eigenvalues --- 0.00686 0.01662 0.01727 0.01797 0.02043 Eigenvalues --- 0.02350 0.02416 0.02631 0.02856 0.02929 Eigenvalues --- 0.03050 0.04321 0.04447 0.04641 0.06087 Eigenvalues --- 0.08752 0.09210 0.09840 0.10638 0.10908 Eigenvalues --- 0.11082 0.11463 0.12171 0.12242 0.12323 Eigenvalues --- 0.12531 0.13224 0.15886 0.16258 0.18687 Eigenvalues --- 0.19372 0.19482 0.19592 0.22016 0.23306 Eigenvalues --- 0.23792 0.28357 0.28944 0.30405 0.31689 Eigenvalues --- 0.32650 0.33172 0.33358 0.34155 0.35033 Eigenvalues --- 0.35254 0.35380 0.35638 0.36028 0.36493 Eigenvalues --- 0.39080 0.40592 0.41096 0.45384 0.45627 Eigenvalues --- 0.49952 0.51941 0.69512 Eigenvectors required to have negative eigenvalues: R8 D18 D14 D19 D17 1 -0.89044 0.19520 -0.18515 0.17295 -0.12619 D13 A12 D16 A13 R5 1 0.11447 0.11392 -0.10394 0.09111 0.08474 RFO step: Lambda0=1.892296973D-06 Lambda=-5.13153215D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03312479 RMS(Int)= 0.00333253 Iteration 2 RMS(Cart)= 0.00321047 RMS(Int)= 0.00001530 Iteration 3 RMS(Cart)= 0.00001491 RMS(Int)= 0.00000889 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000889 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06356 -0.00001 0.00000 -0.00063 -0.00063 2.06293 R2 2.06428 0.00001 0.00000 0.00012 0.00012 2.06440 R3 2.70936 0.00003 0.00000 0.00120 0.00120 2.71056 R4 2.86393 -0.00000 0.00000 -0.00029 -0.00029 2.86364 R5 2.59571 -0.00011 0.00000 -0.00457 -0.00457 2.59114 R6 2.84857 -0.00001 0.00000 -0.00208 -0.00208 2.84649 R7 2.33170 -0.00016 0.00000 -0.00197 -0.00197 2.32973 R8 3.94370 -0.00024 0.00000 0.03560 0.03560 3.97931 R9 2.63846 -0.00001 0.00000 -0.00013 -0.00013 2.63833 R10 2.64093 0.00007 0.00000 0.00017 0.00017 2.64110 R11 2.62864 0.00000 0.00000 -0.00009 -0.00009 2.62855 R12 2.04579 -0.00001 0.00000 -0.00013 -0.00013 2.04566 R13 2.63231 0.00000 0.00000 0.00001 0.00001 2.63232 R14 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R15 2.63272 0.00001 0.00000 0.00013 0.00013 2.63285 R16 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R17 2.62943 -0.00001 0.00000 -0.00025 -0.00025 2.62918 R18 2.04871 0.00000 0.00000 -0.00001 -0.00001 2.04870 R19 2.04371 -0.00001 0.00000 0.00005 0.00005 2.04377 R20 2.06384 0.00000 0.00000 -0.00004 -0.00004 2.06380 R21 2.06458 -0.00000 0.00000 -0.00003 -0.00003 2.06455 R22 2.06438 0.00000 0.00000 -0.00003 -0.00003 2.06435 R23 1.82286 0.00007 0.00000 -0.00009 -0.00009 1.82277 A1 1.88773 -0.00000 0.00000 0.00048 0.00048 1.88821 A2 1.89346 -0.00001 0.00000 -0.00087 -0.00087 1.89259 A3 1.94491 0.00002 0.00000 0.00135 0.00135 1.94626 A4 1.91178 0.00000 0.00000 -0.00100 -0.00100 1.91077 A5 1.93996 -0.00000 0.00000 0.00016 0.00016 1.94011 A6 1.88543 -0.00001 0.00000 -0.00019 -0.00019 1.88524 A7 2.02198 -0.00013 0.00000 -0.00092 -0.00092 2.02106 A8 1.93235 0.00012 0.00000 0.00235 0.00231 1.93466 A9 2.11862 0.00002 0.00000 0.00270 0.00265 2.12127 A10 1.66979 -0.00018 0.00000 0.00136 0.00137 1.67116 A11 2.12524 -0.00008 0.00000 0.00254 0.00248 2.12772 A12 1.63373 0.00011 0.00000 -0.00353 -0.00353 1.63020 A13 1.82769 -0.00002 0.00000 -0.01244 -0.01243 1.81526 A14 2.06839 -0.00012 0.00000 -0.00057 -0.00058 2.06782 A15 2.14201 0.00013 0.00000 0.00017 0.00017 2.14218 A16 2.07187 -0.00002 0.00000 0.00020 0.00020 2.07207 A17 2.10841 0.00001 0.00000 -0.00016 -0.00016 2.10825 A18 2.07207 -0.00000 0.00000 -0.00013 -0.00013 2.07194 A19 2.10271 -0.00000 0.00000 0.00028 0.00028 2.10299 A20 2.09725 0.00001 0.00000 0.00003 0.00003 2.09728 A21 2.09091 -0.00001 0.00000 0.00001 0.00001 2.09092 A22 2.09501 -0.00001 0.00000 -0.00004 -0.00004 2.09497 A23 2.08394 -0.00001 0.00000 0.00005 0.00005 2.08399 A24 2.09987 0.00000 0.00000 -0.00000 -0.00000 2.09986 A25 2.09937 0.00000 0.00000 -0.00005 -0.00005 2.09932 A26 2.10055 0.00000 0.00000 -0.00003 -0.00003 2.10051 A27 2.09383 -0.00000 0.00000 -0.00002 -0.00002 2.09381 A28 2.08880 -0.00000 0.00000 0.00005 0.00005 2.08885 A29 2.10415 0.00000 0.00000 -0.00012 -0.00012 2.10403 A30 2.08523 -0.00000 0.00000 0.00009 0.00008 2.08531 A31 2.09379 0.00000 0.00000 0.00003 0.00003 2.09382 A32 1.93990 0.00000 0.00000 -0.00017 -0.00017 1.93973 A33 1.91610 -0.00001 0.00000 -0.00031 -0.00031 1.91579 A34 1.93887 0.00000 0.00000 0.00036 0.00036 1.93922 A35 1.88824 0.00000 0.00000 0.00006 0.00006 1.88830 A36 1.89233 -0.00000 0.00000 0.00013 0.00013 1.89246 A37 1.88685 -0.00000 0.00000 -0.00006 -0.00006 1.88678 A38 1.71252 -0.00017 0.00000 -0.03252 -0.03252 1.68000 D1 -1.00343 0.00002 0.00000 0.02175 0.02175 -0.98169 D2 1.05362 0.00002 0.00000 0.02125 0.02125 1.07488 D3 -3.11411 0.00001 0.00000 0.02073 0.02073 -3.09338 D4 -1.02194 0.00000 0.00000 0.00222 0.00222 -1.01972 D5 1.06649 0.00000 0.00000 0.00198 0.00198 1.06848 D6 -3.13065 0.00000 0.00000 0.00193 0.00193 -3.12872 D7 -3.12895 -0.00000 0.00000 0.00057 0.00057 -3.12838 D8 -1.04052 -0.00000 0.00000 0.00033 0.00033 -1.04019 D9 1.04552 -0.00000 0.00000 0.00028 0.00028 1.04580 D10 1.05638 0.00000 0.00000 0.00183 0.00183 1.05821 D11 -3.13837 0.00000 0.00000 0.00159 0.00159 -3.13678 D12 -1.05233 0.00000 0.00000 0.00154 0.00154 -1.05079 D13 -3.09418 0.00001 0.00000 0.00381 0.00380 -3.09037 D14 -0.42585 0.00009 0.00000 0.02006 0.02007 -0.40578 D15 1.51289 -0.00006 0.00000 0.00675 0.00675 1.51964 D16 2.91209 0.00008 0.00000 -0.01952 -0.01951 2.89258 D17 -0.18298 0.00010 0.00000 -0.01449 -0.01449 -0.19747 D18 0.24585 -0.00004 0.00000 -0.03589 -0.03590 0.20995 D19 -2.84922 -0.00002 0.00000 -0.03087 -0.03088 -2.88010 D20 -1.67023 -0.00007 0.00000 -0.01916 -0.01916 -1.68939 D21 1.51789 -0.00004 0.00000 -0.01414 -0.01413 1.50375 D22 -2.94121 0.00014 0.00000 0.19880 0.19879 -2.74242 D23 1.40031 0.00003 0.00000 0.19675 0.19677 1.59708 D24 -0.76726 0.00008 0.00000 0.19848 0.19846 -0.56880 D25 -3.11950 0.00001 0.00000 0.00325 0.00325 -3.11626 D26 0.02361 0.00000 0.00000 0.00315 0.00315 0.02676 D27 -0.02253 -0.00001 0.00000 -0.00157 -0.00157 -0.02410 D28 3.12058 -0.00002 0.00000 -0.00167 -0.00166 3.11891 D29 3.11243 -0.00002 0.00000 -0.00251 -0.00251 3.10991 D30 -0.03560 -0.00001 0.00000 -0.00324 -0.00324 -0.03885 D31 0.01745 0.00001 0.00000 0.00254 0.00254 0.01999 D32 -3.13059 0.00001 0.00000 0.00181 0.00181 -3.12877 D33 0.01297 0.00000 0.00000 -0.00006 -0.00007 0.01291 D34 -3.13471 -0.00000 0.00000 -0.00029 -0.00029 -3.13500 D35 -3.13016 0.00001 0.00000 0.00003 0.00003 -3.13013 D36 0.00535 0.00001 0.00000 -0.00020 -0.00020 0.00515 D37 0.00203 0.00001 0.00000 0.00076 0.00076 0.00278 D38 3.13806 -0.00000 0.00000 0.00023 0.00023 3.13829 D39 -3.13347 0.00001 0.00000 0.00098 0.00098 -3.13248 D40 0.00257 0.00000 0.00000 0.00046 0.00046 0.00303 D41 -0.00704 -0.00000 0.00000 0.00021 0.00021 -0.00683 D42 3.13307 -0.00001 0.00000 -0.00063 -0.00063 3.13244 D43 3.14011 0.00000 0.00000 0.00074 0.00074 3.14084 D44 -0.00297 -0.00000 0.00000 -0.00010 -0.00010 -0.00307 D45 -0.00283 -0.00000 0.00000 -0.00188 -0.00188 -0.00472 D46 -3.13796 -0.00001 0.00000 -0.00115 -0.00115 -3.13910 D47 3.14024 -0.00000 0.00000 -0.00105 -0.00105 3.13919 D48 0.00511 -0.00000 0.00000 -0.00031 -0.00031 0.00480 Item Value Threshold Converged? Maximum Force 0.000237 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.257036 0.001800 NO RMS Displacement 0.033729 0.001200 NO Predicted change in Energy=-2.792539D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007354 0.023412 -0.014904 2 1 0 0.038310 0.011602 1.076250 3 1 0 1.035103 0.034828 -0.385052 4 8 0 -0.649198 -1.170534 -0.463053 5 6 0 -0.102668 -2.350849 -0.029141 6 6 0 -0.831973 -3.528703 -0.620501 7 6 0 -0.238250 -4.789553 -0.537035 8 6 0 -0.855077 -5.905348 -1.093198 9 6 0 -2.072492 -5.773930 -1.757256 10 6 0 -2.662666 -4.516152 -1.861226 11 6 0 -2.046607 -3.401979 -1.300145 12 1 0 -2.511379 -2.428906 -1.382554 13 1 0 -3.605847 -4.402039 -2.383449 14 1 0 -2.553676 -6.641154 -2.194114 15 1 0 -0.382627 -6.877837 -1.013632 16 1 0 0.713007 -4.883867 -0.029040 17 8 0 1.076433 -2.424497 0.323273 18 6 0 -0.774896 1.212156 -0.535797 19 1 0 -1.798412 1.207607 -0.154868 20 1 0 -0.295380 2.139633 -0.214179 21 1 0 -0.812711 1.210410 -1.627547 22 8 0 -1.180687 -2.430781 1.777984 23 1 0 -0.562863 -3.006922 2.243551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091657 0.000000 3 H 1.092432 1.769050 0.000000 4 O 1.434366 2.059020 2.072644 0.000000 5 C 2.376851 2.612075 2.666955 1.371174 0.000000 6 C 3.699829 4.021208 4.029908 2.370476 1.506297 7 C 4.847430 5.072500 4.991911 3.643028 2.494718 8 C 6.087421 6.365135 6.273750 4.780997 3.785868 9 C 6.400838 6.779131 6.729172 4.989186 4.310924 10 C 5.580820 6.035278 6.046817 4.147541 3.820819 11 C 4.195701 4.652598 4.705951 2.762756 2.549358 12 H 3.772048 4.301477 4.431989 2.428312 2.764002 13 H 6.184645 6.688020 6.724418 4.782501 4.692804 14 H 7.464869 7.853205 7.792354 6.045767 5.394559 15 H 6.984037 7.211737 7.084490 5.739991 4.641252 16 H 4.957775 5.063842 4.942070 3.979047 2.661110 17 O 2.692499 2.753044 2.559630 2.273441 1.232842 18 C 1.515373 2.168254 2.164467 2.387112 3.661092 19 H 2.163955 2.513886 3.075256 2.659178 3.943851 20 H 2.147033 2.510990 2.495914 3.338313 4.498423 21 H 2.163813 3.077644 2.517976 2.655500 3.967572 22 O 3.263273 2.818442 3.958241 2.625442 2.105758 23 H 3.822131 3.291729 4.326116 3.271922 2.409842 6 7 8 9 10 6 C 0.000000 7 C 1.396144 0.000000 8 C 2.423307 1.390968 0.000000 9 C 2.805734 2.412961 1.392962 0.000000 10 C 2.421960 2.775973 2.405641 1.393242 0.000000 11 C 1.397609 2.403717 2.780185 2.415734 1.391302 12 H 2.147250 3.384475 3.861698 3.394438 2.146767 13 H 3.400747 3.860068 3.389900 2.150670 1.084126 14 H 3.889457 3.396401 2.153756 1.083726 2.153678 15 H 3.401935 2.146839 1.084101 2.151100 3.390361 16 H 2.138518 1.082517 2.152845 3.396755 3.858405 17 O 2.398331 2.839368 4.225334 5.046091 4.809149 18 C 4.741959 6.025654 7.139747 7.209793 6.175269 19 H 4.856279 6.208550 7.236330 7.168307 6.034899 20 H 5.708158 6.936939 8.112192 8.256131 7.253708 21 H 4.844967 6.125258 7.135919 7.098231 6.022495 22 O 2.660782 3.436758 4.519107 4.946704 4.448469 23 H 2.923605 3.318856 4.429465 5.093306 4.851406 11 12 13 14 15 11 C 0.000000 12 H 1.081515 0.000000 13 H 2.145902 2.468380 0.000000 14 H 3.398316 4.289924 2.481240 0.000000 15 H 3.864260 4.945773 4.288953 2.482541 0.000000 16 H 3.380410 4.272645 4.942459 4.294976 2.479062 17 O 3.652990 3.972689 5.758538 6.106974 4.873234 18 C 4.846826 4.121857 6.553418 8.221226 8.113580 19 H 4.756211 3.903814 6.300914 8.144446 8.253262 20 H 5.912325 5.210308 7.645809 9.280209 9.053259 21 H 4.785795 4.023695 6.314474 8.062197 8.122906 22 O 3.341844 3.429248 5.204304 5.948942 5.310963 23 H 3.862039 4.156856 5.710974 6.071561 5.062184 16 17 18 19 20 16 H 0.000000 17 O 2.510917 0.000000 18 C 6.295407 4.170211 0.000000 19 H 6.590077 4.656772 1.092114 0.000000 20 H 7.097935 4.796041 1.092515 1.769547 0.000000 21 H 6.482535 4.537302 1.092406 1.772117 1.768812 22 O 3.587345 2.685296 4.334655 4.165977 5.063711 23 H 3.211765 2.591134 5.056712 5.004122 5.709554 21 22 23 21 H 0.000000 22 O 4.999132 0.000000 23 H 5.730070 0.964571 0.000000 Stoichiometry C9H11O3(1-) Framework group C1[X(C9H11O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.925521 0.036333 -0.321195 2 1 0 3.178250 -0.676332 0.466174 3 1 0 3.077941 -0.453134 -1.285870 4 8 0 1.544298 0.396706 -0.180627 5 6 0 0.651570 -0.643935 -0.195472 6 6 0 -0.764358 -0.136794 -0.112487 7 6 0 -1.805311 -1.016161 -0.416373 8 6 0 -3.129199 -0.590607 -0.384511 9 6 0 -3.432318 0.730139 -0.061880 10 6 0 -2.398310 1.618915 0.224523 11 6 0 -1.074969 1.190284 0.196860 12 1 0 -0.277303 1.884908 0.422471 13 1 0 -2.623339 2.651004 0.468417 14 1 0 -4.462754 1.065034 -0.039328 15 1 0 -3.925274 -1.288677 -0.617401 16 1 0 -1.563105 -2.038602 -0.676746 17 8 0 0.927406 -1.722740 -0.724615 18 6 0 3.753257 1.301016 -0.212639 19 1 0 3.610815 1.782923 0.756995 20 1 0 4.813179 1.059318 -0.320973 21 1 0 3.486036 2.014525 -0.995486 22 8 0 0.761607 -1.045785 1.868656 23 1 0 0.463770 -1.961562 1.813491 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8372295 0.5493933 0.4885509 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 414 symmetry adapted cartesian basis functions of A symmetry. There are 390 symmetry adapted basis functions of A symmetry. 390 basis functions, 592 primitive gaussians, 414 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 689.3093649029 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 390 RedAO= T EigKep= 1.48D-06 NBF= 390 NBsUse= 390 1.00D-06 EigRej= -1.00D+00 NBFU= 390 Initial guess from the checkpoint file: "/scratch/webmo-13362/556511/Gau-30663.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 0.001002 -0.000704 -0.001007 Ang= 0.18 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. Inv3: Mode=1 IEnd= 10716300. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 204. Iteration 1 A*A^-1 deviation from orthogonality is 5.16D-15 for 1504 659. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 204. Iteration 1 A^-1*A deviation from orthogonality is 1.52D-15 for 1842 1824. Error on total polarization charges = 0.02276 SCF Done: E(RB3LYP) = -575.553913032 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000073694 -0.000037055 -0.000124090 2 1 -0.000016587 0.000020835 0.000043406 3 1 -0.000015624 0.000000535 0.000018018 4 8 0.000140589 0.000172547 -0.000333847 5 6 -0.000327110 0.000012067 0.000039972 6 6 0.000043523 -0.000088800 -0.000244706 7 6 -0.000079230 -0.000035306 -0.000058936 8 6 -0.000003726 -0.000024966 0.000001448 9 6 0.000009935 0.000042503 -0.000002178 10 6 -0.000028181 -0.000039580 -0.000009714 11 6 0.000089127 0.000086917 0.000173210 12 1 -0.000015291 0.000012744 0.000009136 13 1 -0.000003696 -0.000001059 0.000013152 14 1 -0.000002574 0.000002968 0.000004436 15 1 -0.000001318 0.000003857 -0.000004613 16 1 0.000001509 -0.000000080 0.000035356 17 8 0.000427834 0.000059911 -0.000017598 18 6 -0.000000735 0.000019789 0.000025261 19 1 0.000001253 -0.000004153 0.000007789 20 1 -0.000004144 0.000006861 0.000000494 21 1 -0.000003880 -0.000005585 0.000007154 22 8 0.000063903 -0.000274551 0.000385944 23 1 -0.000201881 0.000069604 0.000030907 ------------------------------------------------------------------- Cartesian Forces: Max 0.000427834 RMS 0.000113663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000445796 RMS 0.000100974 Search for a saddle point. Step number 9 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01051 0.00044 0.00245 0.00257 0.00335 Eigenvalues --- 0.00706 0.01663 0.01727 0.01797 0.02043 Eigenvalues --- 0.02350 0.02416 0.02631 0.02856 0.02929 Eigenvalues --- 0.03000 0.04322 0.04447 0.04641 0.06087 Eigenvalues --- 0.08754 0.09211 0.09844 0.10638 0.10926 Eigenvalues --- 0.11084 0.11463 0.12172 0.12245 0.12323 Eigenvalues --- 0.12531 0.13224 0.15886 0.16258 0.18688 Eigenvalues --- 0.19372 0.19482 0.19592 0.22020 0.23317 Eigenvalues --- 0.23798 0.28361 0.28944 0.30408 0.31693 Eigenvalues --- 0.32651 0.33172 0.33358 0.34155 0.35037 Eigenvalues --- 0.35254 0.35380 0.35638 0.36028 0.36494 Eigenvalues --- 0.39116 0.40594 0.41098 0.45386 0.45628 Eigenvalues --- 0.49952 0.51942 0.69504 Eigenvectors required to have negative eigenvalues: R8 D18 D14 D19 D17 1 -0.89509 0.20562 -0.18259 0.17943 -0.12204 D13 A12 A13 D16 R5 1 0.11846 0.10864 0.09852 -0.09584 0.08216 RFO step: Lambda0=5.904918433D-06 Lambda=-1.09088638D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01002806 RMS(Int)= 0.00009169 Iteration 2 RMS(Cart)= 0.00009402 RMS(Int)= 0.00000336 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000336 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06293 0.00004 0.00000 0.00040 0.00040 2.06333 R2 2.06440 -0.00002 0.00000 -0.00005 -0.00005 2.06434 R3 2.71056 -0.00006 0.00000 -0.00072 -0.00072 2.70984 R4 2.86364 0.00000 0.00000 0.00016 0.00016 2.86380 R5 2.59114 0.00025 0.00000 0.00293 0.00293 2.59407 R6 2.84649 0.00006 0.00000 0.00120 0.00120 2.84769 R7 2.32973 0.00040 0.00000 0.00152 0.00152 2.33126 R8 3.97931 0.00045 0.00000 -0.02048 -0.02048 3.95883 R9 2.63833 0.00000 0.00000 -0.00013 -0.00013 2.63820 R10 2.64110 -0.00012 0.00000 -0.00020 -0.00020 2.64090 R11 2.62855 -0.00000 0.00000 0.00015 0.00015 2.62870 R12 2.04566 0.00002 0.00000 0.00010 0.00010 2.04576 R13 2.63232 -0.00001 0.00000 -0.00008 -0.00008 2.63223 R14 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R15 2.63285 -0.00002 0.00000 0.00002 0.00002 2.63286 R16 2.04794 -0.00000 0.00000 0.00001 0.00001 2.04795 R17 2.62918 0.00002 0.00000 0.00007 0.00007 2.62925 R18 2.04870 -0.00000 0.00000 0.00001 0.00001 2.04871 R19 2.04377 0.00002 0.00000 -0.00000 -0.00000 2.04376 R20 2.06380 -0.00000 0.00000 0.00002 0.00002 2.06382 R21 2.06455 0.00000 0.00000 0.00002 0.00002 2.06458 R22 2.06435 -0.00000 0.00000 0.00003 0.00003 2.06438 R23 1.82277 -0.00016 0.00000 -0.00016 -0.00016 1.82261 A1 1.88821 0.00001 0.00000 -0.00018 -0.00018 1.88802 A2 1.89259 0.00000 0.00000 0.00024 0.00024 1.89283 A3 1.94626 -0.00003 0.00000 -0.00059 -0.00059 1.94567 A4 1.91077 -0.00000 0.00000 0.00050 0.00050 1.91127 A5 1.94011 0.00000 0.00000 -0.00011 -0.00011 1.94000 A6 1.88524 0.00002 0.00000 0.00018 0.00018 1.88542 A7 2.02106 0.00021 0.00000 0.00044 0.00044 2.02150 A8 1.93466 -0.00023 0.00000 -0.00232 -0.00234 1.93232 A9 2.12127 -0.00003 0.00000 -0.00175 -0.00177 2.11950 A10 1.67116 0.00033 0.00000 0.00314 0.00315 1.67431 A11 2.12772 0.00016 0.00000 -0.00056 -0.00058 2.12714 A12 1.63020 -0.00017 0.00000 0.00169 0.00169 1.63189 A13 1.81526 0.00003 0.00000 0.00472 0.00472 1.81998 A14 2.06782 0.00024 0.00000 0.00091 0.00090 2.06872 A15 2.14218 -0.00027 0.00000 -0.00072 -0.00072 2.14145 A16 2.07207 0.00003 0.00000 -0.00000 -0.00001 2.07206 A17 2.10825 -0.00001 0.00000 0.00007 0.00008 2.10833 A18 2.07194 -0.00000 0.00000 -0.00006 -0.00006 2.07188 A19 2.10299 0.00001 0.00000 -0.00001 -0.00001 2.10298 A20 2.09728 -0.00002 0.00000 -0.00008 -0.00008 2.09720 A21 2.09092 0.00001 0.00000 0.00003 0.00003 2.09094 A22 2.09497 0.00001 0.00000 0.00005 0.00005 2.09502 A23 2.08399 0.00001 0.00000 0.00001 0.00001 2.08400 A24 2.09986 -0.00001 0.00000 -0.00001 -0.00001 2.09985 A25 2.09932 -0.00001 0.00000 -0.00000 -0.00000 2.09932 A26 2.10051 -0.00001 0.00000 -0.00003 -0.00003 2.10049 A27 2.09381 0.00001 0.00000 -0.00002 -0.00002 2.09380 A28 2.08885 0.00001 0.00000 0.00005 0.00005 2.08890 A29 2.10403 0.00000 0.00000 0.00005 0.00005 2.10408 A30 2.08531 0.00000 0.00000 -0.00003 -0.00003 2.08528 A31 2.09382 -0.00000 0.00000 -0.00002 -0.00002 2.09380 A32 1.93973 -0.00000 0.00000 0.00006 0.00006 1.93979 A33 1.91579 0.00001 0.00000 0.00022 0.00022 1.91601 A34 1.93922 -0.00001 0.00000 -0.00018 -0.00018 1.93904 A35 1.88830 -0.00000 0.00000 0.00000 0.00000 1.88830 A36 1.89246 0.00001 0.00000 -0.00010 -0.00010 1.89235 A37 1.88678 0.00000 0.00000 -0.00000 -0.00000 1.88678 A38 1.68000 0.00028 0.00000 0.01116 0.01116 1.69115 D1 -0.98169 -0.00003 0.00000 -0.00708 -0.00708 -0.98877 D2 1.07488 -0.00002 0.00000 -0.00688 -0.00688 1.06800 D3 -3.09338 -0.00000 0.00000 -0.00661 -0.00661 -3.09999 D4 -1.01972 -0.00000 0.00000 -0.00041 -0.00041 -1.02013 D5 1.06848 -0.00000 0.00000 -0.00023 -0.00023 1.06825 D6 -3.12872 -0.00000 0.00000 -0.00020 -0.00020 -3.12892 D7 -3.12838 0.00001 0.00000 0.00030 0.00030 -3.12808 D8 -1.04019 0.00001 0.00000 0.00049 0.00049 -1.03970 D9 1.04580 0.00001 0.00000 0.00052 0.00052 1.04632 D10 1.05821 -0.00001 0.00000 -0.00036 -0.00036 1.05785 D11 -3.13678 -0.00000 0.00000 -0.00017 -0.00017 -3.13695 D12 -1.05079 -0.00000 0.00000 -0.00014 -0.00014 -1.05093 D13 -3.09037 -0.00001 0.00000 -0.00345 -0.00345 -3.09383 D14 -0.40578 -0.00018 0.00000 -0.01352 -0.01352 -0.41930 D15 1.51964 0.00008 0.00000 -0.00618 -0.00618 1.51346 D16 2.89258 -0.00015 0.00000 -0.00564 -0.00564 2.88694 D17 -0.19747 -0.00020 0.00000 -0.00980 -0.00980 -0.20727 D18 0.20995 0.00007 0.00000 0.00484 0.00484 0.21479 D19 -2.88010 0.00003 0.00000 0.00068 0.00068 -2.87942 D20 -1.68939 0.00011 0.00000 -0.00186 -0.00186 -1.69124 D21 1.50375 0.00006 0.00000 -0.00601 -0.00601 1.49774 D22 -2.74242 -0.00013 0.00000 -0.03070 -0.03070 -2.77312 D23 1.59708 0.00009 0.00000 -0.02890 -0.02890 1.56818 D24 -0.56880 -0.00003 0.00000 -0.03002 -0.03001 -0.59881 D25 -3.11626 -0.00002 0.00000 -0.00283 -0.00283 -3.11909 D26 0.02676 -0.00000 0.00000 -0.00214 -0.00214 0.02462 D27 -0.02410 0.00002 0.00000 0.00113 0.00113 -0.02297 D28 3.11891 0.00004 0.00000 0.00182 0.00182 3.12073 D29 3.10991 0.00003 0.00000 0.00295 0.00295 3.11286 D30 -0.03885 0.00003 0.00000 0.00277 0.00277 -0.03608 D31 0.01999 -0.00002 0.00000 -0.00124 -0.00124 0.01874 D32 -3.12877 -0.00002 0.00000 -0.00142 -0.00142 -3.13019 D33 0.01291 -0.00000 0.00000 -0.00034 -0.00034 0.01257 D34 -3.13500 0.00000 0.00000 0.00000 0.00000 -3.13500 D35 -3.13013 -0.00002 0.00000 -0.00104 -0.00104 -3.13117 D36 0.00515 -0.00001 0.00000 -0.00070 -0.00070 0.00444 D37 0.00278 -0.00001 0.00000 -0.00037 -0.00037 0.00242 D38 3.13829 0.00000 0.00000 0.00020 0.00020 3.13850 D39 -3.13248 -0.00002 0.00000 -0.00070 -0.00070 -3.13319 D40 0.00303 -0.00000 0.00000 -0.00013 -0.00013 0.00289 D41 -0.00683 0.00001 0.00000 0.00025 0.00025 -0.00658 D42 3.13244 0.00001 0.00000 0.00077 0.00077 3.13321 D43 3.14084 -0.00001 0.00000 -0.00032 -0.00032 3.14052 D44 -0.00307 0.00000 0.00000 0.00020 0.00020 -0.00287 D45 -0.00472 0.00001 0.00000 0.00056 0.00056 -0.00415 D46 -3.13910 0.00001 0.00000 0.00074 0.00074 -3.13837 D47 3.13919 0.00000 0.00000 0.00004 0.00004 3.13924 D48 0.00480 0.00001 0.00000 0.00022 0.00022 0.00502 Item Value Threshold Converged? Maximum Force 0.000446 0.000450 YES RMS Force 0.000101 0.000300 YES Maximum Displacement 0.043925 0.001800 NO RMS Displacement 0.010025 0.001200 NO Predicted change in Energy=-2.518452D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003219 0.025053 -0.010171 2 1 0 0.020910 0.017062 1.081522 3 1 0 1.035425 0.036026 -0.367630 4 8 0 -0.647435 -1.170163 -0.462300 5 6 0 -0.100661 -2.350784 -0.024644 6 6 0 -0.829287 -3.528321 -0.619081 7 6 0 -0.234805 -4.789060 -0.540631 8 6 0 -0.853217 -5.903977 -1.096991 9 6 0 -2.073290 -5.771619 -1.755868 10 6 0 -2.664749 -4.513974 -1.854123 11 6 0 -2.047067 -3.400824 -1.292703 12 1 0 -2.513168 -2.427973 -1.370057 13 1 0 -3.610418 -4.399259 -2.371703 14 1 0 -2.555848 -6.638092 -2.192709 15 1 0 -0.380065 -6.876435 -1.021318 16 1 0 0.718101 -4.884182 -0.035772 17 8 0 1.081139 -2.423204 0.321753 18 6 0 -0.773014 1.212167 -0.543878 19 1 0 -1.801108 1.208412 -0.175437 20 1 0 -0.297757 2.140821 -0.219307 21 1 0 -0.797628 1.207090 -1.636010 22 8 0 -1.172067 -2.432003 1.773741 23 1 0 -0.574412 -3.030166 2.237683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091866 0.000000 3 H 1.092404 1.769079 0.000000 4 O 1.433985 2.059023 2.072649 0.000000 5 C 2.378151 2.616310 2.665557 1.372724 0.000000 6 C 3.700042 4.023012 4.030502 2.370350 1.506932 7 C 4.849096 5.078935 4.992482 3.643188 2.495882 8 C 6.088354 6.369358 6.275553 4.780604 3.787010 9 C 6.400059 6.778295 6.732018 4.987963 4.311672 10 C 5.578618 6.030013 6.050078 4.145817 3.821116 11 C 4.193471 4.647087 4.708445 2.761229 2.549324 12 H 3.768133 4.290686 4.434937 2.426328 2.763382 13 H 6.181403 6.679461 6.728441 4.780392 4.692902 14 H 7.463900 7.851837 7.795641 6.044386 5.395318 15 H 6.985690 7.218242 7.086116 5.739819 4.642514 16 H 4.961079 5.075097 4.941586 3.980019 2.662442 17 O 2.695561 2.766990 2.554438 2.274383 1.233648 18 C 1.515460 2.168067 2.164444 2.387032 3.662824 19 H 2.164081 2.513764 3.075280 2.659111 3.947421 20 H 2.147276 2.510788 2.495903 3.338253 4.500139 21 H 2.163774 3.077524 2.517987 2.655463 3.967459 22 O 3.255882 2.810744 3.943306 2.620565 2.094922 23 H 3.836779 3.313112 4.333678 3.279459 2.409175 6 7 8 9 10 6 C 0.000000 7 C 1.396076 0.000000 8 C 2.423368 1.391046 0.000000 9 C 2.805747 2.412934 1.392917 0.000000 10 C 2.421933 2.775890 2.405620 1.393252 0.000000 11 C 1.397502 2.403562 2.780172 2.415757 1.391339 12 H 2.147134 3.384320 3.861684 3.394453 2.146787 13 H 3.400721 3.859992 3.389871 2.150671 1.084130 14 H 3.889472 3.396399 2.153713 1.083729 2.153690 15 H 3.401979 2.146926 1.084100 2.151091 3.390364 16 H 2.138462 1.082571 2.152953 3.396784 3.858385 17 O 2.399204 2.841248 4.227333 5.047655 4.810139 18 C 4.741418 6.025314 7.138058 7.206449 6.171231 19 H 4.855708 6.209376 7.234213 7.161891 6.025742 20 H 5.708022 6.937612 8.111574 8.253499 7.249935 21 H 4.843476 6.121311 7.131683 7.095355 6.021983 22 O 2.654244 3.433730 4.516345 4.942002 4.441182 23 H 2.911052 3.305763 4.410960 5.070567 4.828465 11 12 13 14 15 11 C 0.000000 12 H 1.081514 0.000000 13 H 2.145968 2.468445 0.000000 14 H 3.398349 4.289951 2.481236 0.000000 15 H 3.864249 4.945762 4.288954 2.482539 0.000000 16 H 3.380294 4.272514 4.942449 4.295035 2.479182 17 O 3.653476 3.972567 5.759358 6.108640 4.875471 18 C 4.843928 4.118413 6.548275 8.217281 8.112203 19 H 4.749088 3.893256 6.288336 8.136747 8.252250 20 H 5.909492 5.206357 7.640627 9.276993 9.053226 21 H 4.786630 4.028336 6.315392 8.059040 8.117609 22 O 3.332765 3.417899 5.196187 5.944642 5.309670 23 H 3.843140 4.139710 5.686667 6.047445 5.045061 16 17 18 19 20 16 H 0.000000 17 O 2.513172 0.000000 18 C 6.296591 4.171705 0.000000 19 H 6.594363 4.662959 1.092126 0.000000 20 H 7.100445 4.798377 1.092526 1.769569 0.000000 21 H 6.477792 4.532288 1.092422 1.772075 1.768834 22 O 3.586119 2.680539 4.337116 4.177034 5.064324 23 H 3.205708 2.603852 5.076801 5.029262 5.731705 21 22 23 21 H 0.000000 22 O 5.000960 0.000000 23 H 5.745403 0.964485 0.000000 Stoichiometry C9H11O3(1-) Framework group C1[X(C9H11O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.926560 0.035436 -0.312471 2 1 0 3.179252 -0.664696 0.486360 3 1 0 3.082886 -0.468253 -1.269135 4 8 0 1.544602 0.394797 -0.180697 5 6 0 0.652027 -0.648077 -0.190347 6 6 0 -0.763979 -0.138460 -0.112495 7 6 0 -1.806073 -1.015589 -0.418618 8 6 0 -3.129344 -0.587777 -0.387947 9 6 0 -3.430510 0.733011 -0.063856 10 6 0 -2.395320 1.619427 0.225623 11 6 0 -1.072696 1.188388 0.199245 12 1 0 -0.274152 1.881000 0.427913 13 1 0 -2.618897 2.651392 0.471386 14 1 0 -4.460390 1.069670 -0.042024 15 1 0 -3.926340 -1.284205 -0.622594 16 1 0 -1.565333 -2.038382 -0.679191 17 8 0 0.928017 -1.726335 -0.722397 18 6 0 3.751626 1.303292 -0.220692 19 1 0 3.605625 1.799504 0.741179 20 1 0 4.812356 1.062308 -0.322642 21 1 0 3.484923 2.004392 -1.014867 22 8 0 0.758815 -1.043416 1.864160 23 1 0 0.434860 -1.951000 1.824437 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8377775 0.5498455 0.4887177 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 414 symmetry adapted cartesian basis functions of A symmetry. There are 390 symmetry adapted basis functions of A symmetry. 390 basis functions, 592 primitive gaussians, 414 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 689.4499205066 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 390 RedAO= T EigKep= 1.51D-06 NBF= 390 NBsUse= 390 1.00D-06 EigRej= -1.00D+00 NBFU= 390 Initial guess from the checkpoint file: "/scratch/webmo-13362/556511/Gau-30663.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000728 0.000180 0.000216 Ang= 0.09 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. Inv3: Mode=1 IEnd= 10625772. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 433. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1485 896. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 433. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1556 716. Error on total polarization charges = 0.02273 SCF Done: E(RB3LYP) = -575.553916344 A.U. after 12 cycles NFock= 12 Conv=0.23D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000001601 -0.000002460 0.000009885 2 1 0.000008735 -0.000007720 -0.000000179 3 1 -0.000002444 0.000001358 -0.000003084 4 8 -0.000008295 -0.000013954 0.000018207 5 6 -0.000002341 0.000002073 0.000034963 6 6 -0.000007522 0.000000094 0.000015021 7 6 0.000006220 0.000004996 -0.000012576 8 6 -0.000001765 0.000001423 -0.000005585 9 6 0.000001510 -0.000002537 -0.000003367 10 6 -0.000001373 0.000005782 0.000005099 11 6 0.000006172 -0.000009603 -0.000010908 12 1 -0.000002603 -0.000001348 0.000006066 13 1 -0.000003902 0.000000394 0.000004602 14 1 -0.000001347 0.000000716 -0.000001696 15 1 0.000002496 0.000000763 -0.000008215 16 1 0.000004815 0.000005312 -0.000006478 17 8 -0.000008138 0.000001409 -0.000034187 18 6 -0.000003263 -0.000001441 0.000003431 19 1 -0.000003153 -0.000001293 0.000008387 20 1 -0.000003187 -0.000000107 0.000005590 21 1 -0.000007157 0.000002494 0.000005014 22 8 0.000036666 0.000079989 0.000001152 23 1 -0.000008523 -0.000066340 -0.000031144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079989 RMS 0.000016092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058570 RMS 0.000012453 Search for a saddle point. Step number 10 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01010 -0.00087 0.00241 0.00294 0.00318 Eigenvalues --- 0.00707 0.01664 0.01728 0.01803 0.02046 Eigenvalues --- 0.02350 0.02416 0.02630 0.02856 0.02930 Eigenvalues --- 0.03018 0.04322 0.04448 0.04642 0.06087 Eigenvalues --- 0.08768 0.09215 0.09856 0.10639 0.11048 Eigenvalues --- 0.11122 0.11465 0.12180 0.12311 0.12332 Eigenvalues --- 0.12531 0.13226 0.15917 0.16259 0.18692 Eigenvalues --- 0.19375 0.19483 0.19593 0.22011 0.23393 Eigenvalues --- 0.23817 0.28399 0.28947 0.30412 0.31709 Eigenvalues --- 0.32653 0.33172 0.33358 0.34155 0.35040 Eigenvalues --- 0.35255 0.35380 0.35638 0.36029 0.36497 Eigenvalues --- 0.39162 0.40600 0.41104 0.45388 0.45630 Eigenvalues --- 0.49953 0.51941 0.69474 Eigenvectors required to have negative eigenvalues: R8 D18 D14 D19 D17 1 -0.89521 0.19259 -0.18491 0.16076 -0.14172 D13 D16 A12 A13 A10 1 0.11573 -0.10989 0.10057 0.09893 0.08657 RFO step: Lambda0=8.061516313D-08 Lambda=-8.73389055D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03713741 RMS(Int)= 0.03753036 Iteration 2 RMS(Cart)= 0.03321462 RMS(Int)= 0.00542802 Iteration 3 RMS(Cart)= 0.00528170 RMS(Int)= 0.00009624 Iteration 4 RMS(Cart)= 0.00009357 RMS(Int)= 0.00000965 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000965 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06333 -0.00000 0.00000 0.00028 0.00028 2.06360 R2 2.06434 -0.00000 0.00000 -0.00039 -0.00039 2.06396 R3 2.70984 -0.00001 0.00000 -0.00007 -0.00007 2.70977 R4 2.86380 0.00000 0.00000 0.00011 0.00011 2.86391 R5 2.59407 -0.00002 0.00000 -0.00197 -0.00197 2.59211 R6 2.84769 -0.00000 0.00000 -0.00002 -0.00002 2.84767 R7 2.33126 -0.00002 0.00000 -0.00211 -0.00211 2.32915 R8 3.95883 -0.00003 0.00000 0.00048 0.00048 3.95931 R9 2.63820 -0.00001 0.00000 0.00078 0.00078 2.63898 R10 2.64090 -0.00000 0.00000 0.00021 0.00021 2.64111 R11 2.62870 -0.00000 0.00000 -0.00011 -0.00011 2.62859 R12 2.04576 0.00000 0.00000 -0.00008 -0.00008 2.04568 R13 2.63223 -0.00000 0.00000 -0.00008 -0.00008 2.63215 R14 2.04865 0.00000 0.00000 0.00002 0.00002 2.04867 R15 2.63286 0.00000 0.00000 0.00009 0.00009 2.63296 R16 2.04795 0.00000 0.00000 -0.00002 -0.00002 2.04793 R17 2.62925 0.00000 0.00000 -0.00004 -0.00004 2.62921 R18 2.04871 -0.00000 0.00000 -0.00002 -0.00002 2.04869 R19 2.04376 -0.00000 0.00000 -0.00005 -0.00005 2.04371 R20 2.06382 0.00000 0.00000 0.00008 0.00008 2.06390 R21 2.06458 -0.00000 0.00000 -0.00005 -0.00005 2.06452 R22 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R23 1.82261 0.00001 0.00000 0.00119 0.00119 1.82380 A1 1.88802 -0.00000 0.00000 -0.00091 -0.00091 1.88711 A2 1.89283 -0.00000 0.00000 0.00043 0.00043 1.89326 A3 1.94567 0.00001 0.00000 0.00015 0.00015 1.94582 A4 1.91127 0.00000 0.00000 0.00040 0.00040 1.91167 A5 1.94000 -0.00000 0.00000 0.00066 0.00066 1.94066 A6 1.88542 -0.00001 0.00000 -0.00071 -0.00071 1.88471 A7 2.02150 -0.00001 0.00000 0.00089 0.00089 2.02239 A8 1.93232 0.00003 0.00000 0.00491 0.00491 1.93723 A9 2.11950 0.00001 0.00000 0.00143 0.00147 2.12097 A10 1.67431 -0.00003 0.00000 -0.02001 -0.01999 1.65432 A11 2.12714 -0.00004 0.00000 -0.00538 -0.00541 2.12174 A12 1.63189 0.00002 0.00000 0.00275 0.00278 1.63466 A13 1.81998 0.00001 0.00000 0.01388 0.01390 1.83388 A14 2.06872 -0.00004 0.00000 -0.00415 -0.00415 2.06457 A15 2.14145 0.00004 0.00000 0.00437 0.00437 2.14582 A16 2.07206 -0.00000 0.00000 -0.00038 -0.00038 2.07168 A17 2.10833 0.00001 0.00000 0.00021 0.00021 2.10853 A18 2.07188 -0.00001 0.00000 0.00004 0.00004 2.07192 A19 2.10298 0.00000 0.00000 -0.00025 -0.00025 2.10273 A20 2.09720 -0.00000 0.00000 0.00002 0.00002 2.09722 A21 2.09094 0.00000 0.00000 -0.00017 -0.00017 2.09077 A22 2.09502 0.00000 0.00000 0.00015 0.00015 2.09517 A23 2.08400 -0.00000 0.00000 -0.00016 -0.00016 2.08384 A24 2.09985 -0.00000 0.00000 0.00003 0.00003 2.09989 A25 2.09932 0.00000 0.00000 0.00012 0.00013 2.09944 A26 2.10049 0.00000 0.00000 0.00034 0.00034 2.10083 A27 2.09380 -0.00000 0.00000 -0.00015 -0.00015 2.09365 A28 2.08890 -0.00000 0.00000 -0.00019 -0.00019 2.08871 A29 2.10408 -0.00000 0.00000 -0.00004 -0.00004 2.10404 A30 2.08528 0.00000 0.00000 -0.00012 -0.00012 2.08516 A31 2.09380 0.00000 0.00000 0.00017 0.00017 2.09397 A32 1.93979 0.00000 0.00000 0.00054 0.00054 1.94033 A33 1.91601 0.00000 0.00000 0.00011 0.00011 1.91612 A34 1.93904 -0.00000 0.00000 -0.00048 -0.00048 1.93856 A35 1.88830 -0.00000 0.00000 -0.00026 -0.00026 1.88804 A36 1.89235 -0.00000 0.00000 -0.00010 -0.00010 1.89225 A37 1.88678 -0.00000 0.00000 0.00020 0.00020 1.88698 A38 1.69115 -0.00003 0.00000 0.04207 0.04207 1.73322 D1 -0.98877 0.00000 0.00000 -0.05176 -0.05176 -1.04053 D2 1.06800 0.00000 0.00000 -0.05238 -0.05238 1.01562 D3 -3.09999 -0.00000 0.00000 -0.05178 -0.05178 3.13142 D4 -1.02013 -0.00000 0.00000 -0.00584 -0.00584 -1.02598 D5 1.06825 0.00000 0.00000 -0.00576 -0.00576 1.06249 D6 -3.12892 0.00000 0.00000 -0.00575 -0.00575 -3.13467 D7 -3.12808 -0.00000 0.00000 -0.00524 -0.00524 -3.13332 D8 -1.03970 -0.00000 0.00000 -0.00515 -0.00515 -1.04485 D9 1.04632 -0.00000 0.00000 -0.00515 -0.00515 1.04117 D10 1.05785 0.00000 0.00000 -0.00567 -0.00567 1.05218 D11 -3.13695 0.00000 0.00000 -0.00559 -0.00559 3.14064 D12 -1.05093 0.00000 0.00000 -0.00558 -0.00558 -1.05652 D13 -3.09383 0.00001 0.00000 0.00343 0.00341 -3.09042 D14 -0.41930 -0.00000 0.00000 0.00400 0.00400 -0.41530 D15 1.51346 -0.00001 0.00000 0.00758 0.00761 1.52107 D16 2.88694 0.00001 0.00000 0.05166 0.05167 2.93860 D17 -0.20727 0.00001 0.00000 0.05553 0.05553 -0.15173 D18 0.21479 0.00001 0.00000 0.04895 0.04894 0.26373 D19 -2.87942 0.00002 0.00000 0.05282 0.05281 -2.82661 D20 -1.69124 -0.00001 0.00000 0.03178 0.03179 -1.65946 D21 1.49774 -0.00000 0.00000 0.03565 0.03566 1.53340 D22 -2.77312 -0.00003 0.00000 -0.42187 -0.42184 3.08823 D23 1.56818 -0.00006 0.00000 -0.42509 -0.42506 1.14312 D24 -0.59881 -0.00003 0.00000 -0.42376 -0.42382 -1.02263 D25 -3.11909 0.00000 0.00000 0.00291 0.00290 -3.11619 D26 0.02462 0.00000 0.00000 0.00181 0.00180 0.02641 D27 -0.02297 -0.00000 0.00000 -0.00067 -0.00066 -0.02363 D28 3.12073 -0.00000 0.00000 -0.00177 -0.00176 3.11897 D29 3.11286 -0.00001 0.00000 -0.00572 -0.00573 3.10713 D30 -0.03608 -0.00001 0.00000 -0.00354 -0.00355 -0.03963 D31 0.01874 0.00000 0.00000 -0.00175 -0.00175 0.01699 D32 -3.13019 0.00000 0.00000 0.00043 0.00043 -3.12976 D33 0.01257 0.00000 0.00000 0.00203 0.00203 0.01460 D34 -3.13500 0.00000 0.00000 0.00108 0.00108 -3.13392 D35 -3.13117 0.00000 0.00000 0.00315 0.00315 -3.12802 D36 0.00444 -0.00000 0.00000 0.00220 0.00220 0.00665 D37 0.00242 -0.00000 0.00000 -0.00097 -0.00096 0.00145 D38 3.13850 -0.00000 0.00000 -0.00166 -0.00166 3.13684 D39 -3.13319 -0.00000 0.00000 -0.00001 -0.00001 -3.13320 D40 0.00289 -0.00000 0.00000 -0.00071 -0.00071 0.00218 D41 -0.00658 -0.00000 0.00000 -0.00144 -0.00144 -0.00801 D42 3.13321 -0.00000 0.00000 -0.00102 -0.00102 3.13219 D43 3.14052 0.00000 0.00000 -0.00074 -0.00074 3.13978 D44 -0.00287 -0.00000 0.00000 -0.00033 -0.00033 -0.00320 D45 -0.00415 -0.00000 0.00000 0.00281 0.00281 -0.00134 D46 -3.13837 -0.00000 0.00000 0.00063 0.00062 -3.13774 D47 3.13924 0.00000 0.00000 0.00240 0.00240 -3.14155 D48 0.00502 -0.00000 0.00000 0.00021 0.00021 0.00523 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.459125 0.001800 NO RMS Displacement 0.067521 0.001200 NO Predicted change in Energy=-2.984132D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002082 0.041881 -0.003063 2 1 0 0.027733 0.045140 1.088643 3 1 0 1.031825 0.043087 -0.367105 4 8 0 -0.658925 -1.153804 -0.438516 5 6 0 -0.080796 -2.334194 -0.046135 6 6 0 -0.820318 -3.514794 -0.620680 7 6 0 -0.227933 -4.775981 -0.527579 8 6 0 -0.850334 -5.897019 -1.066781 9 6 0 -2.071272 -5.770847 -1.725175 10 6 0 -2.660020 -4.513202 -1.839160 11 6 0 -2.039934 -3.394103 -1.292464 12 1 0 -2.504330 -2.421473 -1.381566 13 1 0 -3.605897 -4.403213 -2.357363 14 1 0 -2.556215 -6.641919 -2.150034 15 1 0 -0.379044 -6.869358 -0.978798 16 1 0 0.727029 -4.866240 -0.025817 17 8 0 1.115344 -2.400886 0.243579 18 6 0 -0.771510 1.227652 -0.543703 19 1 0 -1.798775 1.230728 -0.172828 20 1 0 -0.292250 2.157120 -0.227549 21 1 0 -0.798839 1.213919 -1.635697 22 8 0 -1.091215 -2.422773 1.787159 23 1 0 -0.763606 -3.273124 2.104998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092012 0.000000 3 H 1.092199 1.768447 0.000000 4 O 1.433949 2.059412 2.072747 0.000000 5 C 2.377909 2.638319 2.644316 1.371683 0.000000 6 C 3.702395 4.039072 4.019110 2.373500 1.506921 7 C 4.851785 5.091242 4.983588 3.648815 2.493143 8 C 6.093328 6.381701 6.270321 4.788470 3.785186 9 C 6.407204 6.793312 6.728699 4.996729 4.311816 10 C 5.586306 6.047688 6.046192 4.153522 3.823011 11 C 4.199806 4.666188 4.701730 2.766831 2.552443 12 H 3.774981 4.312477 4.428045 2.429372 2.768485 13 H 6.190242 6.698214 6.726007 4.788035 4.695631 14 H 7.471783 7.866548 7.793726 6.053793 5.395423 15 H 6.990174 7.228420 7.081427 5.747851 4.639669 16 H 4.961422 5.084554 4.930604 3.984139 2.657866 17 O 2.695793 2.807147 2.520499 2.273433 1.232532 18 C 1.515517 2.168335 2.164810 2.386436 3.662159 19 H 2.164546 2.516557 3.075797 2.656283 3.959314 20 H 2.147385 2.509025 2.498357 3.337840 4.499947 21 H 2.163479 3.077547 2.516248 2.656866 3.953656 22 O 3.236465 2.798314 3.902385 2.598226 2.095174 23 H 4.002431 3.559505 4.509115 3.312392 2.444421 6 7 8 9 10 6 C 0.000000 7 C 1.396489 0.000000 8 C 2.423821 1.390989 0.000000 9 C 2.806166 2.412860 1.392872 0.000000 10 C 2.421986 2.775671 2.405511 1.393300 0.000000 11 C 1.397614 2.403744 2.780409 2.416016 1.391318 12 H 2.147136 3.384521 3.861893 3.394688 2.146850 13 H 3.400707 3.859755 3.389719 2.150618 1.084120 14 H 3.889881 3.396319 2.153682 1.083717 2.153799 15 H 3.402363 2.146779 1.084111 2.151149 3.390360 16 H 2.138820 1.082527 2.152716 3.396560 3.858102 17 O 2.394686 2.835516 4.219464 5.038566 4.801360 18 C 4.743322 6.028213 7.144282 7.215556 6.180784 19 H 4.865997 6.218838 7.245928 7.176774 6.042445 20 H 5.709992 6.939888 8.116953 8.261989 7.259258 21 H 4.836471 6.118232 7.133847 7.100285 6.025389 22 O 2.657740 3.411870 4.502598 4.950414 4.470037 23 H 2.736958 3.078309 4.117345 4.755926 4.548689 11 12 13 14 15 11 C 0.000000 12 H 1.081485 0.000000 13 H 2.145822 2.468385 0.000000 14 H 3.398570 4.290151 2.481254 0.000000 15 H 3.864498 4.945982 4.288927 2.482659 0.000000 16 H 3.380484 4.272777 4.942141 4.294768 2.478721 17 O 3.647148 3.967816 5.750159 6.098860 4.867714 18 C 4.850790 4.125627 6.559707 8.227735 8.118184 19 H 4.764536 3.911193 6.307073 8.152400 8.262966 20 H 5.916462 5.214266 7.652080 9.286795 9.058102 21 H 4.784558 4.023601 6.320803 8.066418 8.120783 22 O 3.365654 3.469540 5.236682 5.953899 5.284868 23 H 3.631309 3.988929 5.410027 5.715551 4.752956 16 17 18 19 20 16 H 0.000000 17 O 2.510245 0.000000 18 C 6.296773 4.164892 0.000000 19 H 6.601084 4.674838 1.092168 0.000000 20 H 7.099803 4.793611 1.092499 1.769410 0.000000 21 H 6.472119 4.501399 1.092423 1.772045 1.768938 22 O 3.544492 2.692957 4.342894 4.205978 5.066834 23 H 3.049653 2.784984 5.222324 5.152160 5.928786 21 22 23 21 H 0.000000 22 O 5.002695 0.000000 23 H 5.841883 0.965115 0.000000 Stoichiometry C9H11O3(1-) Framework group C1[X(C9H11O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.934476 0.025818 -0.285287 2 1 0 3.192305 -0.667991 0.517610 3 1 0 3.082026 -0.487254 -1.238117 4 8 0 1.554595 0.389979 -0.145552 5 6 0 0.654148 -0.643230 -0.202023 6 6 0 -0.760658 -0.131742 -0.115336 7 6 0 -1.802776 -1.015425 -0.403910 8 6 0 -3.126971 -0.590960 -0.369479 9 6 0 -3.429617 0.733329 -0.061651 10 6 0 -2.394811 1.626216 0.208929 11 6 0 -1.071260 1.198153 0.181703 12 1 0 -0.273205 1.895788 0.396237 13 1 0 -2.619528 2.661093 0.440982 14 1 0 -4.460184 1.067746 -0.038446 15 1 0 -3.923469 -1.292757 -0.589408 16 1 0 -1.561084 -2.040363 -0.654811 17 8 0 0.923546 -1.702377 -0.771905 18 6 0 3.762652 1.292880 -0.211340 19 1 0 3.621272 1.801300 0.744876 20 1 0 4.822504 1.048457 -0.313935 21 1 0 3.494457 1.984742 -1.013080 22 8 0 0.763237 -1.082164 1.843751 23 1 0 0.102775 -1.784495 1.888118 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8465440 0.5493101 0.4881397 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 414 symmetry adapted cartesian basis functions of A symmetry. There are 390 symmetry adapted basis functions of A symmetry. 390 basis functions, 592 primitive gaussians, 414 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 689.6020803675 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 390 RedAO= T EigKep= 1.63D-06 NBF= 390 NBsUse= 390 1.00D-06 EigRej= -1.00D+00 NBFU= 390 Initial guess from the checkpoint file: "/scratch/webmo-13362/556511/Gau-30663.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001859 0.001116 0.001326 Ang= -0.29 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. Inv3: Mode=1 IEnd= 10727643. Iteration 1 A*A^-1 deviation from unit magnitude is 6.99D-15 for 202. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1881 400. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 202. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 1787 443. Error on total polarization charges = 0.02294 SCF Done: E(RB3LYP) = -575.553795941 A.U. after 14 cycles NFock= 14 Conv=0.59D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000074551 -0.000038423 -0.000185908 2 1 -0.000016818 0.000102505 0.000086491 3 1 -0.000031630 0.000044677 -0.000028301 4 8 0.000177914 0.000451296 -0.000760553 5 6 -0.000435589 -0.000193707 -0.000232405 6 6 0.000141160 -0.000233379 -0.000287878 7 6 -0.000198784 -0.000109176 0.000130719 8 6 0.000021089 -0.000043721 -0.000007515 9 6 -0.000011253 0.000116215 -0.000002349 10 6 -0.000065573 -0.000127678 -0.000046726 11 6 0.000039394 0.000222073 0.000189133 12 1 -0.000012440 0.000032397 -0.000007126 13 1 -0.000007663 0.000009060 0.000019495 14 1 -0.000015033 0.000013766 0.000005183 15 1 -0.000012256 0.000010143 -0.000016578 16 1 0.000008744 -0.000010861 -0.000034244 17 8 0.000640023 0.000247134 0.000276752 18 6 -0.000021538 0.000050984 0.000117310 19 1 0.000017702 -0.000005575 0.000021829 20 1 0.000000888 0.000010576 0.000006197 21 1 0.000005605 -0.000016442 0.000026212 22 8 -0.000039049 -0.000953757 0.000423688 23 1 -0.000110341 0.000421893 0.000306573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000953757 RMS 0.000223769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000739681 RMS 0.000213727 Search for a saddle point. Step number 11 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01135 0.00040 0.00128 0.00259 0.00447 Eigenvalues --- 0.00721 0.01665 0.01728 0.01805 0.02054 Eigenvalues --- 0.02350 0.02416 0.02639 0.02856 0.02930 Eigenvalues --- 0.03029 0.04322 0.04448 0.04643 0.06087 Eigenvalues --- 0.08770 0.09206 0.09883 0.10638 0.11041 Eigenvalues --- 0.11127 0.11464 0.12180 0.12307 0.12330 Eigenvalues --- 0.12531 0.13228 0.15928 0.16260 0.18692 Eigenvalues --- 0.19374 0.19483 0.19593 0.22009 0.23375 Eigenvalues --- 0.23816 0.28394 0.28947 0.30414 0.31699 Eigenvalues --- 0.32653 0.33172 0.33358 0.34154 0.35041 Eigenvalues --- 0.35255 0.35380 0.35638 0.36028 0.36496 Eigenvalues --- 0.39182 0.40596 0.41105 0.45387 0.45630 Eigenvalues --- 0.49953 0.51942 0.69482 Eigenvectors required to have negative eigenvalues: R8 D17 D14 D16 D18 1 -0.89610 -0.18349 -0.17363 -0.15486 0.14583 D13 D19 A12 A13 A10 1 0.12618 0.11720 0.10435 0.09213 0.08850 RFO step: Lambda0=1.976572693D-05 Lambda=-1.55293404D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03338090 RMS(Int)= 0.00683096 Iteration 2 RMS(Cart)= 0.00693120 RMS(Int)= 0.00015540 Iteration 3 RMS(Cart)= 0.00014668 RMS(Int)= 0.00000479 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000479 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06360 0.00009 0.00000 -0.00033 -0.00033 2.06328 R2 2.06396 -0.00002 0.00000 0.00050 0.00050 2.06445 R3 2.70977 0.00008 0.00000 -0.00008 -0.00008 2.70969 R4 2.86391 -0.00003 0.00000 0.00003 0.00003 2.86394 R5 2.59211 0.00070 0.00000 0.00371 0.00371 2.59582 R6 2.84767 0.00017 0.00000 0.00078 0.00078 2.84845 R7 2.32915 0.00067 0.00000 0.00209 0.00209 2.33124 R8 3.95931 0.00074 0.00000 -0.01277 -0.01277 3.94653 R9 2.63898 0.00003 0.00000 -0.00064 -0.00063 2.63835 R10 2.64111 -0.00004 0.00000 -0.00004 -0.00004 2.64107 R11 2.62859 0.00004 0.00000 0.00027 0.00027 2.62886 R12 2.04568 -0.00001 0.00000 0.00010 0.00010 2.04577 R13 2.63215 0.00004 0.00000 -0.00004 -0.00004 2.63211 R14 2.04867 -0.00002 0.00000 -0.00002 -0.00002 2.04865 R15 2.63296 -0.00009 0.00000 -0.00001 -0.00001 2.63294 R16 2.04793 -0.00001 0.00000 0.00002 0.00002 2.04795 R17 2.62921 0.00004 0.00000 -0.00001 -0.00001 2.62920 R18 2.04869 -0.00000 0.00000 0.00002 0.00002 2.04871 R19 2.04371 0.00003 0.00000 0.00002 0.00002 2.04373 R20 2.06390 -0.00001 0.00000 -0.00009 -0.00009 2.06381 R21 2.06452 0.00001 0.00000 0.00006 0.00006 2.06458 R22 2.06438 -0.00002 0.00000 -0.00000 -0.00000 2.06438 R23 1.82380 -0.00031 0.00000 -0.00077 -0.00077 1.82304 A1 1.88711 0.00005 0.00000 0.00017 0.00016 1.88728 A2 1.89326 0.00005 0.00000 0.00176 0.00176 1.89503 A3 1.94582 -0.00019 0.00000 -0.00099 -0.00099 1.94483 A4 1.91167 -0.00002 0.00000 -0.00037 -0.00037 1.91130 A5 1.94066 0.00001 0.00000 -0.00110 -0.00111 1.93956 A6 1.88471 0.00011 0.00000 0.00060 0.00060 1.88531 A7 2.02239 0.00033 0.00000 -0.00040 -0.00040 2.02199 A8 1.93723 -0.00044 0.00000 -0.00468 -0.00469 1.93254 A9 2.12097 -0.00018 0.00000 -0.00294 -0.00294 2.11802 A10 1.65432 0.00068 0.00000 0.01609 0.01610 1.67042 A11 2.12174 0.00058 0.00000 0.00416 0.00415 2.12588 A12 1.63466 -0.00043 0.00000 -0.00181 -0.00179 1.63287 A13 1.83388 -0.00017 0.00000 -0.00642 -0.00641 1.82747 A14 2.06457 0.00065 0.00000 0.00356 0.00355 2.06812 A15 2.14582 -0.00069 0.00000 -0.00365 -0.00365 2.14217 A16 2.07168 0.00004 0.00000 0.00028 0.00028 2.07197 A17 2.10853 -0.00006 0.00000 -0.00019 -0.00019 2.10835 A18 2.07192 0.00005 0.00000 -0.00000 -0.00000 2.07192 A19 2.10273 0.00002 0.00000 0.00019 0.00019 2.10292 A20 2.09722 -0.00000 0.00000 -0.00002 -0.00002 2.09721 A21 2.09077 0.00001 0.00000 0.00013 0.00013 2.09090 A22 2.09517 -0.00001 0.00000 -0.00011 -0.00011 2.09506 A23 2.08384 0.00005 0.00000 0.00017 0.00016 2.08401 A24 2.09989 -0.00001 0.00000 -0.00002 -0.00002 2.09986 A25 2.09944 -0.00004 0.00000 -0.00014 -0.00014 2.09930 A26 2.10083 -0.00005 0.00000 -0.00028 -0.00028 2.10054 A27 2.09365 0.00003 0.00000 0.00013 0.00013 2.09378 A28 2.08871 0.00001 0.00000 0.00015 0.00015 2.08886 A29 2.10404 0.00002 0.00000 0.00006 0.00006 2.10410 A30 2.08516 -0.00001 0.00000 0.00001 0.00001 2.08517 A31 2.09397 -0.00001 0.00000 -0.00007 -0.00008 2.09390 A32 1.94033 -0.00002 0.00000 -0.00059 -0.00059 1.93974 A33 1.91612 0.00001 0.00000 -0.00001 -0.00001 1.91611 A34 1.93856 -0.00002 0.00000 0.00035 0.00035 1.93891 A35 1.88804 0.00000 0.00000 0.00034 0.00034 1.88838 A36 1.89225 0.00002 0.00000 0.00010 0.00010 1.89235 A37 1.88698 0.00001 0.00000 -0.00017 -0.00017 1.88681 A38 1.73322 0.00066 0.00000 -0.01503 -0.01503 1.71819 D1 -1.04053 0.00004 0.00000 0.05509 0.05509 -0.98544 D2 1.01562 0.00011 0.00000 0.05610 0.05610 1.07172 D3 3.13142 0.00017 0.00000 0.05491 0.05491 -3.09686 D4 -1.02598 -0.00002 0.00000 0.00310 0.00310 -1.02287 D5 1.06249 -0.00002 0.00000 0.00314 0.00314 1.06563 D6 -3.13467 -0.00002 0.00000 0.00314 0.00314 -3.13153 D7 -3.13332 0.00004 0.00000 0.00433 0.00433 -3.12899 D8 -1.04485 0.00003 0.00000 0.00437 0.00437 -1.04048 D9 1.04117 0.00004 0.00000 0.00437 0.00437 1.04554 D10 1.05218 -0.00001 0.00000 0.00506 0.00506 1.05724 D11 3.14064 -0.00001 0.00000 0.00510 0.00510 -3.13744 D12 -1.05652 -0.00000 0.00000 0.00510 0.00510 -1.05141 D13 -3.09042 -0.00012 0.00000 0.00255 0.00252 -3.08789 D14 -0.41530 -0.00008 0.00000 -0.00358 -0.00357 -0.41887 D15 1.52107 0.00012 0.00000 -0.00127 -0.00125 1.51982 D16 2.93860 -0.00017 0.00000 -0.04020 -0.04020 2.89840 D17 -0.15173 -0.00027 0.00000 -0.04462 -0.04462 -0.19635 D18 0.26373 0.00002 0.00000 -0.03187 -0.03187 0.23186 D19 -2.82661 -0.00008 0.00000 -0.03629 -0.03629 -2.86289 D20 -1.65946 0.00034 0.00000 -0.02410 -0.02410 -1.68356 D21 1.53340 0.00025 0.00000 -0.02852 -0.02852 1.50488 D22 3.08823 -0.00000 0.00000 0.23120 0.23121 -2.96374 D23 1.14312 0.00043 0.00000 0.23450 0.23450 1.37762 D24 -1.02263 0.00001 0.00000 0.23238 0.23237 -0.79026 D25 -3.11619 -0.00003 0.00000 -0.00316 -0.00317 -3.11936 D26 0.02641 -0.00005 0.00000 -0.00319 -0.00320 0.02321 D27 -0.02363 0.00004 0.00000 0.00094 0.00095 -0.02269 D28 3.11897 0.00002 0.00000 0.00091 0.00091 3.11988 D29 3.10713 0.00008 0.00000 0.00508 0.00508 3.11220 D30 -0.03963 0.00008 0.00000 0.00388 0.00387 -0.03576 D31 0.01699 -0.00003 0.00000 0.00056 0.00056 0.01755 D32 -3.12976 -0.00004 0.00000 -0.00065 -0.00065 -3.13041 D33 0.01460 -0.00002 0.00000 -0.00149 -0.00149 0.01311 D34 -3.13392 -0.00002 0.00000 -0.00100 -0.00100 -3.13492 D35 -3.12802 0.00000 0.00000 -0.00145 -0.00146 -3.12948 D36 0.00665 0.00001 0.00000 -0.00096 -0.00096 0.00568 D37 0.00145 -0.00000 0.00000 0.00052 0.00052 0.00197 D38 3.13684 0.00001 0.00000 0.00112 0.00113 3.13796 D39 -3.13320 -0.00001 0.00000 0.00003 0.00002 -3.13318 D40 0.00218 0.00001 0.00000 0.00063 0.00063 0.00282 D41 -0.00801 0.00001 0.00000 0.00098 0.00098 -0.00704 D42 3.13219 0.00002 0.00000 0.00085 0.00085 3.13304 D43 3.13978 -0.00000 0.00000 0.00037 0.00037 3.14015 D44 -0.00320 0.00001 0.00000 0.00024 0.00024 -0.00295 D45 -0.00134 0.00001 0.00000 -0.00152 -0.00152 -0.00286 D46 -3.13774 0.00001 0.00000 -0.00031 -0.00031 -3.13805 D47 -3.14155 -0.00000 0.00000 -0.00140 -0.00140 3.14024 D48 0.00523 0.00000 0.00000 -0.00018 -0.00018 0.00505 Item Value Threshold Converged? Maximum Force 0.000740 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.233612 0.001800 NO RMS Displacement 0.038637 0.001200 NO Predicted change in Energy=-8.159325D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010076 0.032950 -0.018345 2 1 0 0.046502 0.027340 1.072872 3 1 0 1.036304 0.045696 -0.392729 4 8 0 -0.645851 -1.163328 -0.459672 5 6 0 -0.092729 -2.344034 -0.027354 6 6 0 -0.823823 -3.523018 -0.616894 7 6 0 -0.231616 -4.784470 -0.531615 8 6 0 -0.851718 -5.901206 -1.082640 9 6 0 -2.070797 -5.769986 -1.743445 10 6 0 -2.659942 -4.511767 -1.848614 11 6 0 -2.041227 -3.396984 -1.291662 12 1 0 -2.505622 -2.423755 -1.374100 13 1 0 -3.604777 -4.397962 -2.367915 14 1 0 -2.554395 -6.637754 -2.176546 15 1 0 -0.380340 -6.874090 -1.001596 16 1 0 0.721340 -4.878569 -0.026645 17 8 0 1.093683 -2.413912 0.303409 18 6 0 -0.776518 1.218672 -0.540041 19 1 0 -1.798765 1.213019 -0.155712 20 1 0 -0.297995 2.148271 -0.223045 21 1 0 -0.818049 1.213289 -1.631659 22 8 0 -1.150216 -2.422302 1.771833 23 1 0 -0.670725 -3.149502 2.186481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091839 0.000000 3 H 1.092461 1.768624 0.000000 4 O 1.433908 2.060518 2.072648 0.000000 5 C 2.379224 2.617881 2.668150 1.373648 0.000000 6 C 3.701157 4.027135 4.030638 2.371609 1.507335 7 C 4.850712 5.079887 4.995740 3.645468 2.495856 8 C 6.090125 6.371867 6.277439 4.783090 3.787236 9 C 6.401569 6.784069 6.730578 4.989975 4.312177 10 C 5.579726 6.038495 6.045851 4.147019 3.821863 11 C 4.194476 4.655709 4.704394 2.761974 2.550259 12 H 3.768582 4.302195 4.427926 2.425614 2.764441 13 H 6.182284 6.689855 6.722135 4.781160 4.693754 14 H 7.465430 7.857918 7.793820 6.046448 5.395819 15 H 6.987591 7.219097 7.089503 5.742559 4.642551 16 H 4.962760 5.072700 4.947889 3.982428 2.662062 17 O 2.695341 2.765569 2.556867 2.274253 1.233637 18 C 1.515530 2.167515 2.164232 2.386935 3.663781 19 H 2.164102 2.514013 3.075133 2.658690 3.947109 20 H 2.147415 2.509268 2.495990 3.338216 4.501248 21 H 2.163740 3.077078 2.517309 2.655469 3.969185 22 O 3.252581 2.814504 3.944264 2.611324 2.088416 23 H 3.930999 3.441928 4.446973 3.308720 2.425680 6 7 8 9 10 6 C 0.000000 7 C 1.396153 0.000000 8 C 2.423525 1.391134 0.000000 9 C 2.805874 2.412957 1.392852 0.000000 10 C 2.422002 2.775900 2.405604 1.393294 0.000000 11 C 1.397595 2.403640 2.780243 2.415807 1.391311 12 H 2.147135 3.384355 3.861737 3.394518 2.146805 13 H 3.400781 3.860001 3.389839 2.150699 1.084131 14 H 3.889599 3.396434 2.153659 1.083727 2.153718 15 H 3.402111 2.146978 1.084099 2.151054 3.390368 16 H 2.138560 1.082577 2.153002 3.396772 3.858391 17 O 2.398729 2.841343 4.226930 5.046463 4.808523 18 C 4.742549 6.027828 7.140919 7.208654 6.172324 19 H 4.857289 6.210245 7.236594 7.166399 6.031644 20 H 5.709214 6.939922 8.114159 8.255498 7.251026 21 H 4.843799 6.125937 7.135726 7.095633 6.017965 22 O 2.650306 3.424842 4.509976 4.940814 4.444409 23 H 2.832289 3.202185 4.276889 4.926607 4.700504 11 12 13 14 15 11 C 0.000000 12 H 1.081495 0.000000 13 H 2.145919 2.468462 0.000000 14 H 3.398375 4.289998 2.481248 0.000000 15 H 3.864319 4.945813 4.288943 2.482515 0.000000 16 H 3.380405 4.272590 4.942450 4.295026 2.479180 17 O 3.652169 3.971036 5.757426 6.107331 4.875344 18 C 4.844450 4.117369 6.548798 8.219637 8.115590 19 H 4.754082 3.900032 6.295922 8.141830 8.254017 20 H 5.910215 5.205955 7.641233 9.279102 9.056264 21 H 4.781880 4.017752 6.308254 8.059198 8.123686 22 O 3.336002 3.425496 5.202463 5.944027 5.301230 23 H 3.746598 4.070785 5.559662 5.895093 4.911285 16 17 18 19 20 16 H 0.000000 17 O 2.514381 0.000000 18 C 6.299484 4.171897 0.000000 19 H 6.593560 4.661725 1.092122 0.000000 20 H 7.103104 4.798690 1.092531 1.769616 0.000000 21 H 6.485099 4.533849 1.092421 1.772068 1.768853 22 O 3.573582 2.681683 4.329100 4.165526 5.059245 23 H 3.134557 2.683317 5.150345 5.078379 5.831907 21 22 23 21 H 0.000000 22 O 4.991154 0.000000 23 H 5.799469 0.964709 0.000000 Stoichiometry C9H11O3(1-) Framework group C1[X(C9H11O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.929147 0.031279 -0.313625 2 1 0 3.184354 -0.677658 0.476559 3 1 0 3.082890 -0.462386 -1.275981 4 8 0 1.548152 0.391644 -0.175491 5 6 0 0.652935 -0.650124 -0.190118 6 6 0 -0.762685 -0.138131 -0.113028 7 6 0 -1.805959 -1.016950 -0.410516 8 6 0 -3.129025 -0.588199 -0.380139 9 6 0 -3.428773 0.735175 -0.065703 10 6 0 -2.392480 1.623193 0.214990 11 6 0 -1.070201 1.191106 0.190010 12 1 0 -0.270818 1.884862 0.412094 13 1 0 -2.614986 2.657196 0.453039 14 1 0 -4.458397 1.072655 -0.044612 15 1 0 -3.926852 -1.285952 -0.607918 16 1 0 -1.566298 -2.041492 -0.665174 17 8 0 0.927169 -1.724568 -0.730698 18 6 0 3.756506 1.296853 -0.210514 19 1 0 3.612667 1.783741 0.756430 20 1 0 4.816705 1.055245 -0.316476 21 1 0 3.489659 2.006162 -0.997316 22 8 0 0.759765 -1.044555 1.857928 23 1 0 0.273601 -1.877754 1.867297 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8422351 0.5498472 0.4886386 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 414 symmetry adapted cartesian basis functions of A symmetry. There are 390 symmetry adapted basis functions of A symmetry. 390 basis functions, 592 primitive gaussians, 414 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 689.5649056958 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 390 RedAO= T EigKep= 1.62D-06 NBF= 390 NBsUse= 390 1.00D-06 EigRej= -1.00D+00 NBFU= 390 Initial guess from the checkpoint file: "/scratch/webmo-13362/556511/Gau-30663.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999996 0.002647 -0.000569 -0.000556 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. Inv3: Mode=1 IEnd= 10670988. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1866. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 1856 425. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1866. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 1877 1876. Error on total polarization charges = 0.02277 SCF Done: E(RB3LYP) = -575.553898402 A.U. after 14 cycles NFock= 14 Conv=0.28D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000039924 -0.000006182 -0.000004242 2 1 -0.000035743 -0.000046645 0.000004388 3 1 0.000019530 -0.000003136 0.000013398 4 8 -0.000178446 -0.000094561 0.000331579 5 6 0.000221992 0.000056195 -0.000146043 6 6 -0.000045609 0.000043042 0.000090610 7 6 0.000002976 0.000034905 0.000036945 8 6 -0.000004135 0.000007443 -0.000018935 9 6 0.000000486 -0.000034455 0.000012322 10 6 0.000013146 0.000040437 0.000010917 11 6 0.000013220 -0.000043106 -0.000086618 12 1 -0.000002875 -0.000007827 0.000014693 13 1 -0.000007948 -0.000000262 0.000008388 14 1 -0.000001399 -0.000000575 -0.000001264 15 1 0.000003985 -0.000000787 -0.000009431 16 1 0.000002510 -0.000005155 -0.000008248 17 8 -0.000039943 -0.000082619 -0.000064294 18 6 -0.000003266 -0.000015798 -0.000022198 19 1 -0.000000183 0.000002816 0.000012688 20 1 -0.000001193 -0.000004149 0.000003149 21 1 -0.000012254 0.000003190 0.000002930 22 8 -0.000188407 0.000100472 -0.000074265 23 1 0.000203632 0.000056759 -0.000106468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000331579 RMS 0.000074171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000344190 RMS 0.000065242 Search for a saddle point. Step number 12 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01133 0.00033 0.00257 0.00383 0.00464 Eigenvalues --- 0.00729 0.01666 0.01728 0.01806 0.02057 Eigenvalues --- 0.02350 0.02417 0.02639 0.02856 0.02930 Eigenvalues --- 0.03072 0.04322 0.04448 0.04643 0.06088 Eigenvalues --- 0.08776 0.09217 0.09922 0.10639 0.11049 Eigenvalues --- 0.11152 0.11464 0.12181 0.12316 0.12341 Eigenvalues --- 0.12531 0.13230 0.15957 0.16261 0.18697 Eigenvalues --- 0.19375 0.19484 0.19594 0.22012 0.23384 Eigenvalues --- 0.23819 0.28399 0.28947 0.30416 0.31702 Eigenvalues --- 0.32653 0.33172 0.33358 0.34155 0.35043 Eigenvalues --- 0.35255 0.35380 0.35638 0.36029 0.36497 Eigenvalues --- 0.39214 0.40598 0.41112 0.45389 0.45630 Eigenvalues --- 0.49954 0.51949 0.69492 Eigenvectors required to have negative eigenvalues: R8 D14 D17 D18 D16 1 -0.89557 -0.18164 -0.16893 0.16157 -0.13878 D19 D13 A12 A13 A10 1 0.13142 0.11659 0.10452 0.09286 0.08758 RFO step: Lambda0=2.433877939D-07 Lambda=-4.75311611D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02954356 RMS(Int)= 0.00268336 Iteration 2 RMS(Cart)= 0.00254028 RMS(Int)= 0.00000790 Iteration 3 RMS(Cart)= 0.00000778 RMS(Int)= 0.00000378 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000378 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06328 0.00000 0.00000 -0.00009 -0.00009 2.06319 R2 2.06445 0.00001 0.00000 -0.00011 -0.00011 2.06435 R3 2.70969 -0.00005 0.00000 0.00040 0.00040 2.71010 R4 2.86394 -0.00001 0.00000 -0.00025 -0.00025 2.86369 R5 2.59582 -0.00019 0.00000 -0.00338 -0.00338 2.59244 R6 2.84845 -0.00003 0.00000 -0.00137 -0.00137 2.84708 R7 2.33124 -0.00005 0.00000 -0.00064 -0.00064 2.33059 R8 3.94653 -0.00015 0.00000 0.02203 0.02203 3.96856 R9 2.63835 -0.00002 0.00000 -0.00007 -0.00007 2.63828 R10 2.64107 0.00001 0.00000 -0.00006 -0.00006 2.64101 R11 2.62886 0.00001 0.00000 -0.00024 -0.00024 2.62863 R12 2.04577 -0.00000 0.00000 -0.00007 -0.00007 2.04570 R13 2.63211 -0.00001 0.00000 0.00015 0.00015 2.63226 R14 2.04865 0.00000 0.00000 0.00001 0.00001 2.04866 R15 2.63294 0.00002 0.00000 -0.00007 -0.00007 2.63287 R16 2.04795 0.00000 0.00000 -0.00000 -0.00000 2.04794 R17 2.62920 -0.00002 0.00000 -0.00001 -0.00001 2.62919 R18 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 R19 2.04373 -0.00001 0.00000 0.00003 0.00003 2.04376 R20 2.06381 -0.00000 0.00000 -0.00000 -0.00000 2.06381 R21 2.06458 -0.00000 0.00000 -0.00002 -0.00002 2.06456 R22 2.06438 0.00000 0.00000 -0.00000 -0.00000 2.06437 R23 1.82304 0.00000 0.00000 -0.00037 -0.00037 1.82266 A1 1.88728 -0.00000 0.00000 0.00081 0.00081 1.88809 A2 1.89503 -0.00005 0.00000 -0.00279 -0.00279 1.89223 A3 1.94483 0.00004 0.00000 0.00142 0.00142 1.94625 A4 1.91130 0.00001 0.00000 -0.00019 -0.00019 1.91111 A5 1.93956 -0.00002 0.00000 0.00054 0.00054 1.94009 A6 1.88531 0.00001 0.00000 0.00009 0.00009 1.88540 A7 2.02199 -0.00021 0.00000 -0.00105 -0.00105 2.02093 A8 1.93254 0.00009 0.00000 0.00128 0.00126 1.93380 A9 2.11802 0.00006 0.00000 0.00275 0.00273 2.12076 A10 1.67042 -0.00026 0.00000 0.00023 0.00024 1.67065 A11 2.12588 -0.00010 0.00000 0.00101 0.00098 2.12687 A12 1.63287 0.00009 0.00000 -0.00115 -0.00115 1.63172 A13 1.82747 0.00005 0.00000 -0.00878 -0.00877 1.81870 A14 2.06812 -0.00007 0.00000 0.00008 0.00008 2.06820 A15 2.14217 0.00008 0.00000 -0.00022 -0.00022 2.14195 A16 2.07197 -0.00001 0.00000 0.00002 0.00002 2.07199 A17 2.10835 0.00001 0.00000 -0.00003 -0.00003 2.10831 A18 2.07192 0.00000 0.00000 0.00018 0.00018 2.07210 A19 2.10292 -0.00001 0.00000 -0.00015 -0.00015 2.10277 A20 2.09721 0.00001 0.00000 0.00007 0.00007 2.09728 A21 2.09090 -0.00000 0.00000 -0.00001 -0.00001 2.09089 A22 2.09506 -0.00000 0.00000 -0.00006 -0.00006 2.09499 A23 2.08401 -0.00001 0.00000 -0.00007 -0.00007 2.08393 A24 2.09986 0.00001 0.00000 0.00003 0.00003 2.09989 A25 2.09930 0.00001 0.00000 0.00005 0.00005 2.09935 A26 2.10054 0.00001 0.00000 -0.00002 -0.00002 2.10052 A27 2.09378 -0.00000 0.00000 0.00003 0.00003 2.09381 A28 2.08886 -0.00000 0.00000 -0.00001 -0.00001 2.08885 A29 2.10410 0.00001 0.00000 0.00001 0.00001 2.10411 A30 2.08517 -0.00001 0.00000 0.00010 0.00010 2.08527 A31 2.09390 -0.00000 0.00000 -0.00011 -0.00011 2.09378 A32 1.93974 0.00001 0.00000 0.00014 0.00014 1.93988 A33 1.91611 -0.00001 0.00000 -0.00022 -0.00022 1.91589 A34 1.93891 0.00000 0.00000 0.00014 0.00014 1.93905 A35 1.88838 0.00000 0.00000 -0.00009 -0.00009 1.88829 A36 1.89235 -0.00000 0.00000 0.00006 0.00006 1.89241 A37 1.88681 0.00000 0.00000 -0.00004 -0.00004 1.88677 A38 1.71819 -0.00034 0.00000 -0.03371 -0.03371 1.68448 D1 -0.98544 -0.00004 0.00000 -0.00449 -0.00449 -0.98992 D2 1.07172 -0.00007 0.00000 -0.00523 -0.00523 1.06649 D3 -3.09686 -0.00007 0.00000 -0.00463 -0.00463 -3.10149 D4 -1.02287 0.00002 0.00000 0.00306 0.00306 -1.01981 D5 1.06563 0.00002 0.00000 0.00289 0.00289 1.06852 D6 -3.13153 0.00001 0.00000 0.00279 0.00279 -3.12873 D7 -3.12899 0.00000 0.00000 0.00069 0.00069 -3.12830 D8 -1.04048 -0.00000 0.00000 0.00052 0.00052 -1.03997 D9 1.04554 -0.00000 0.00000 0.00042 0.00042 1.04596 D10 1.05724 -0.00001 0.00000 0.00054 0.00054 1.05778 D11 -3.13744 -0.00001 0.00000 0.00037 0.00037 -3.13707 D12 -1.05141 -0.00001 0.00000 0.00027 0.00027 -1.05114 D13 -3.08789 -0.00005 0.00000 -0.00553 -0.00554 -3.09343 D14 -0.41887 0.00004 0.00000 0.00504 0.00505 -0.41382 D15 1.51982 -0.00006 0.00000 -0.00456 -0.00456 1.51526 D16 2.89840 0.00017 0.00000 -0.00131 -0.00131 2.89709 D17 -0.19635 0.00019 0.00000 0.00151 0.00151 -0.19484 D18 0.23186 0.00002 0.00000 -0.01249 -0.01249 0.21936 D19 -2.86289 0.00004 0.00000 -0.00967 -0.00967 -2.87257 D20 -1.68356 -0.00007 0.00000 -0.00137 -0.00137 -1.68492 D21 1.50488 -0.00005 0.00000 0.00146 0.00146 1.50633 D22 -2.96374 0.00010 0.00000 0.17511 0.17511 -2.78864 D23 1.37762 0.00003 0.00000 0.17395 0.17396 1.55158 D24 -0.79026 0.00008 0.00000 0.17552 0.17551 -0.61475 D25 -3.11936 0.00001 0.00000 0.00183 0.00183 -3.11753 D26 0.02321 0.00001 0.00000 0.00300 0.00300 0.02621 D27 -0.02269 -0.00000 0.00000 -0.00089 -0.00089 -0.02358 D28 3.11988 -0.00000 0.00000 0.00028 0.00028 3.12016 D29 3.11220 -0.00002 0.00000 -0.00130 -0.00130 3.11090 D30 -0.03576 -0.00001 0.00000 -0.00210 -0.00210 -0.03786 D31 0.01755 0.00000 0.00000 0.00153 0.00153 0.01908 D32 -3.13041 0.00000 0.00000 0.00073 0.00073 -3.12968 D33 0.01311 0.00000 0.00000 -0.00010 -0.00010 0.01300 D34 -3.13492 0.00000 0.00000 0.00021 0.00021 -3.13471 D35 -3.12948 -0.00000 0.00000 -0.00130 -0.00130 -3.13078 D36 0.00568 -0.00000 0.00000 -0.00099 -0.00099 0.00469 D37 0.00197 0.00000 0.00000 0.00047 0.00047 0.00244 D38 3.13796 -0.00000 0.00000 0.00024 0.00024 3.13820 D39 -3.13318 0.00000 0.00000 0.00016 0.00016 -3.13302 D40 0.00282 -0.00000 0.00000 -0.00007 -0.00007 0.00275 D41 -0.00704 -0.00000 0.00000 0.00016 0.00016 -0.00687 D42 3.13304 -0.00000 0.00000 -0.00025 -0.00025 3.13279 D43 3.14015 0.00000 0.00000 0.00040 0.00040 3.14055 D44 -0.00295 0.00000 0.00000 -0.00002 -0.00002 -0.00297 D45 -0.00286 0.00000 0.00000 -0.00118 -0.00118 -0.00404 D46 -3.13805 -0.00000 0.00000 -0.00038 -0.00038 -3.13843 D47 3.14024 0.00000 0.00000 -0.00077 -0.00077 3.13947 D48 0.00505 -0.00000 0.00000 0.00003 0.00003 0.00508 Item Value Threshold Converged? Maximum Force 0.000344 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.207217 0.001800 NO RMS Displacement 0.029640 0.001200 NO Predicted change in Energy=-2.587809D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003570 0.025649 -0.011335 2 1 0 0.027330 0.015406 1.080151 3 1 0 1.033755 0.036742 -0.374577 4 8 0 -0.649908 -1.168920 -0.461527 5 6 0 -0.099677 -2.349155 -0.029920 6 6 0 -0.829635 -3.527326 -0.620643 7 6 0 -0.237213 -4.788680 -0.535985 8 6 0 -0.855603 -5.904616 -1.090229 9 6 0 -2.073292 -5.772823 -1.753652 10 6 0 -2.662350 -4.514585 -1.858562 11 6 0 -2.044915 -3.400407 -1.298997 12 1 0 -2.509166 -2.427107 -1.381611 13 1 0 -3.605921 -4.400188 -2.380025 14 1 0 -2.555660 -6.640104 -2.189086 15 1 0 -0.384195 -6.877514 -1.009473 16 1 0 0.714013 -4.883636 -0.028002 17 8 0 1.082509 -2.421517 0.313915 18 6 0 -0.775338 1.213600 -0.539078 19 1 0 -1.801404 1.209589 -0.165048 20 1 0 -0.298071 2.141638 -0.215719 21 1 0 -0.805842 1.210144 -1.631065 22 8 0 -1.167589 -2.429744 1.776561 23 1 0 -0.572598 -3.039847 2.228272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091792 0.000000 3 H 1.092405 1.769062 0.000000 4 O 1.434121 2.058653 2.072656 0.000000 5 C 2.377120 2.615250 2.663824 1.371858 0.000000 6 C 3.699881 4.022193 4.029311 2.370590 1.506612 7 C 4.848814 5.075541 4.992606 3.643971 2.495256 8 C 6.088533 6.366850 6.275473 4.781673 3.786422 9 C 6.400883 6.778395 6.731020 4.989141 4.311370 10 C 5.579704 6.032514 6.047973 4.146697 3.821036 11 C 4.194308 4.649981 4.706033 2.761690 2.549439 12 H 3.769286 4.296505 4.431361 2.426196 2.763835 13 H 6.182811 6.683622 6.725679 4.781186 4.692918 14 H 7.464886 7.852106 7.794653 6.045676 5.395007 15 H 6.985721 7.214446 7.086650 5.740983 4.641822 16 H 4.960452 5.069531 4.942921 3.980871 2.661896 17 O 2.694164 2.763894 2.553319 2.274111 1.233297 18 C 1.515400 2.168375 2.164457 2.387080 3.661828 19 H 2.164087 2.514133 3.075321 2.659163 3.946998 20 H 2.147130 2.511181 2.495913 3.338264 4.499011 21 H 2.163725 3.077706 2.517887 2.655575 3.966225 22 O 3.255325 2.809195 3.944219 2.620441 2.100073 23 H 3.839932 3.318534 4.338271 3.277402 2.408348 6 7 8 9 10 6 C 0.000000 7 C 1.396118 0.000000 8 C 2.423364 1.391009 0.000000 9 C 2.805824 2.412972 1.392934 0.000000 10 C 2.421976 2.775901 2.405589 1.393255 0.000000 11 C 1.397561 2.403597 2.780128 2.415755 1.391306 12 H 2.147179 3.384358 3.861637 3.394439 2.146744 13 H 3.400747 3.860001 3.389856 2.150680 1.084129 14 H 3.889546 3.396426 2.153746 1.083725 2.153709 15 H 3.401965 2.146863 1.084102 2.151091 3.390336 16 H 2.138609 1.082540 2.152770 3.396702 3.858364 17 O 2.398438 2.840327 4.226095 5.046301 4.808800 18 C 4.741939 6.026355 7.139973 7.209020 6.173650 19 H 4.856981 6.209954 7.236188 7.166007 6.031201 20 H 5.708211 6.937981 8.112818 8.255624 7.252175 21 H 4.844083 6.124413 7.135460 7.098118 6.022532 22 O 2.658098 3.431916 4.515590 4.945591 4.449156 23 H 2.901727 3.288163 4.393113 5.057366 4.821216 11 12 13 14 15 11 C 0.000000 12 H 1.081511 0.000000 13 H 2.145909 2.468350 0.000000 14 H 3.398347 4.289932 2.481276 0.000000 15 H 3.864206 4.945716 4.288948 2.482561 0.000000 16 H 3.380396 4.272665 4.942425 4.294907 2.478890 17 O 3.652463 3.971771 5.757936 6.107190 4.874268 18 C 4.845447 4.119560 6.551023 8.220264 8.114209 19 H 4.753651 3.899553 6.295396 8.141457 8.253652 20 H 5.910940 5.207848 7.643401 9.279541 9.054422 21 H 4.785682 4.024069 6.314840 8.062236 8.122461 22 O 3.342295 3.431310 5.206277 5.948128 5.306444 23 H 3.839185 4.142101 5.682251 6.033857 5.024557 16 17 18 19 20 16 H 0.000000 17 O 2.512911 0.000000 18 C 6.297273 4.170524 0.000000 19 H 6.593443 4.661683 1.092120 0.000000 20 H 7.100283 4.796759 1.092520 1.769546 0.000000 21 H 6.481815 4.531863 1.092419 1.772104 1.768818 22 O 3.580287 2.683718 4.334744 4.173286 5.061895 23 H 3.185231 2.605086 5.078498 5.029478 5.735525 21 22 23 21 H 0.000000 22 O 4.999156 0.000000 23 H 5.745547 0.964512 0.000000 Stoichiometry C9H11O3(1-) Framework group C1[X(C9H11O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.926457 0.035425 -0.312947 2 1 0 3.178083 -0.670585 0.480932 3 1 0 3.081025 -0.462098 -1.273119 4 8 0 1.545022 0.395987 -0.177543 5 6 0 0.651892 -0.645166 -0.195270 6 6 0 -0.764012 -0.136864 -0.113264 7 6 0 -1.805898 -1.016008 -0.414469 8 6 0 -3.129522 -0.589561 -0.381816 9 6 0 -3.431436 0.731918 -0.061179 10 6 0 -2.396501 1.620403 0.222833 11 6 0 -1.073504 1.190721 0.194813 12 1 0 -0.275194 1.885002 0.419180 13 1 0 -2.620571 2.652995 0.465491 14 1 0 -4.461622 1.067542 -0.038093 15 1 0 -3.926296 -1.287611 -0.612370 16 1 0 -1.564890 -2.039283 -0.672766 17 8 0 0.927177 -1.721526 -0.730703 18 6 0 3.753444 1.301377 -0.213456 19 1 0 3.609025 1.791487 0.751769 20 1 0 4.813697 1.059373 -0.317841 21 1 0 3.487236 2.008062 -1.002829 22 8 0 0.761705 -1.050257 1.862434 23 1 0 0.422757 -1.951986 1.814670 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8387540 0.5496758 0.4885085 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 414 symmetry adapted cartesian basis functions of A symmetry. There are 390 symmetry adapted basis functions of A symmetry. 390 basis functions, 592 primitive gaussians, 414 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 689.4141007436 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 390 RedAO= T EigKep= 1.50D-06 NBF= 390 NBsUse= 390 1.00D-06 EigRej= -1.00D+00 NBFU= 390 Initial guess from the checkpoint file: "/scratch/webmo-13362/556511/Gau-30663.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999998 -0.001688 -0.000589 -0.000754 Ang= -0.22 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10614483. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1847. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1854 416. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1868. Iteration 1 A^-1*A deviation from orthogonality is 3.23D-15 for 1854 416. Error on total polarization charges = 0.02276 SCF Done: E(RB3LYP) = -575.553917347 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000023618 -0.000009630 -0.000043048 2 1 -0.000008850 0.000043922 0.000005564 3 1 -0.000014449 0.000009475 -0.000002275 4 8 0.000148929 0.000124257 -0.000239826 5 6 -0.000187816 -0.000019778 0.000054359 6 6 0.000015309 -0.000042941 -0.000119120 7 6 -0.000042087 -0.000061984 -0.000006931 8 6 0.000011837 -0.000008248 0.000003046 9 6 -0.000003039 0.000045490 -0.000011342 10 6 -0.000025051 -0.000053002 -0.000006792 11 6 0.000029822 0.000062419 0.000082027 12 1 -0.000003618 0.000006327 0.000000096 13 1 -0.000003224 -0.000000358 0.000009838 14 1 -0.000003114 0.000001972 0.000002725 15 1 0.000001244 0.000003601 -0.000008168 16 1 0.000013987 0.000018310 -0.000004505 17 8 0.000111461 0.000060486 -0.000015829 18 6 -0.000001798 0.000013739 0.000023283 19 1 -0.000003692 -0.000004002 0.000008821 20 1 -0.000006524 0.000004827 0.000004737 21 1 -0.000007283 -0.000000831 0.000008307 22 8 0.000160345 -0.000142157 0.000146975 23 1 -0.000158769 -0.000051893 0.000108058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000239826 RMS 0.000066294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000338610 RMS 0.000069358 Search for a saddle point. Step number 13 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 8 9 10 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00991 0.00060 0.00257 0.00337 0.00462 Eigenvalues --- 0.00737 0.01666 0.01728 0.01806 0.02055 Eigenvalues --- 0.02350 0.02417 0.02638 0.02856 0.02930 Eigenvalues --- 0.03073 0.04322 0.04449 0.04644 0.06089 Eigenvalues --- 0.08775 0.09217 0.09920 0.10639 0.11048 Eigenvalues --- 0.11160 0.11464 0.12181 0.12316 0.12341 Eigenvalues --- 0.12532 0.13232 0.15953 0.16260 0.18698 Eigenvalues --- 0.19375 0.19484 0.19594 0.22012 0.23383 Eigenvalues --- 0.23820 0.28398 0.28951 0.30425 0.31700 Eigenvalues --- 0.32653 0.33172 0.33359 0.34154 0.35051 Eigenvalues --- 0.35255 0.35380 0.35638 0.36029 0.36496 Eigenvalues --- 0.39262 0.40599 0.41116 0.45389 0.45630 Eigenvalues --- 0.49955 0.51954 0.69506 Eigenvectors required to have negative eigenvalues: R8 D14 D18 D17 D19 1 -0.89288 -0.18453 0.17302 -0.16944 0.13796 D16 D13 A12 A13 A10 1 -0.13438 0.11990 0.10173 0.09735 0.09102 RFO step: Lambda0=1.149199295D-06 Lambda=-1.77826436D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01363423 RMS(Int)= 0.00056715 Iteration 2 RMS(Cart)= 0.00053765 RMS(Int)= 0.00000118 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06319 0.00000 0.00000 0.00014 0.00014 2.06333 R2 2.06435 -0.00001 0.00000 -0.00001 -0.00001 2.06434 R3 2.71010 0.00002 0.00000 -0.00035 -0.00035 2.70975 R4 2.86369 0.00001 0.00000 0.00015 0.00015 2.86384 R5 2.59244 0.00020 0.00000 0.00182 0.00182 2.59426 R6 2.84708 0.00004 0.00000 0.00083 0.00083 2.84791 R7 2.33059 0.00010 0.00000 0.00050 0.00050 2.33110 R8 3.96856 0.00024 0.00000 -0.01294 -0.01294 3.95562 R9 2.63828 0.00002 0.00000 0.00011 0.00011 2.63839 R10 2.64101 -0.00004 0.00000 -0.00004 -0.00004 2.64097 R11 2.62863 -0.00001 0.00000 -0.00000 -0.00000 2.62863 R12 2.04570 0.00001 0.00000 0.00005 0.00005 2.04575 R13 2.63226 0.00001 0.00000 0.00003 0.00003 2.63229 R14 2.04866 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R15 2.63287 -0.00002 0.00000 -0.00009 -0.00009 2.63278 R16 2.04794 -0.00000 0.00000 0.00000 0.00000 2.04795 R17 2.62919 0.00003 0.00000 0.00014 0.00014 2.62933 R18 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 R19 2.04376 0.00001 0.00000 -0.00002 -0.00002 2.04374 R20 2.06381 0.00000 0.00000 0.00001 0.00001 2.06382 R21 2.06456 0.00000 0.00000 0.00001 0.00001 2.06457 R22 2.06437 -0.00000 0.00000 0.00000 0.00000 2.06438 R23 1.82266 -0.00002 0.00000 0.00016 0.00016 1.82283 A1 1.88809 0.00001 0.00000 -0.00014 -0.00014 1.88795 A2 1.89223 0.00004 0.00000 0.00087 0.00087 1.89310 A3 1.94625 -0.00005 0.00000 -0.00083 -0.00083 1.94543 A4 1.91111 0.00001 0.00000 0.00036 0.00036 1.91147 A5 1.94009 0.00001 0.00000 -0.00017 -0.00017 1.93992 A6 1.88540 -0.00001 0.00000 -0.00005 -0.00005 1.88536 A7 2.02093 0.00026 0.00000 0.00073 0.00073 2.02166 A8 1.93380 -0.00010 0.00000 -0.00075 -0.00076 1.93304 A9 2.12076 -0.00005 0.00000 -0.00125 -0.00126 2.11950 A10 1.67065 0.00028 0.00000 -0.00005 -0.00005 1.67060 A11 2.12687 0.00008 0.00000 -0.00074 -0.00075 2.12611 A12 1.63172 -0.00013 0.00000 0.00080 0.00080 1.63252 A13 1.81870 -0.00002 0.00000 0.00470 0.00470 1.82339 A14 2.06820 0.00008 0.00000 -0.00000 -0.00000 2.06820 A15 2.14195 -0.00010 0.00000 0.00010 0.00010 2.14206 A16 2.07199 0.00002 0.00000 -0.00003 -0.00003 2.07195 A17 2.10831 -0.00000 0.00000 0.00005 0.00005 2.10836 A18 2.07210 -0.00002 0.00000 -0.00014 -0.00014 2.07195 A19 2.10277 0.00002 0.00000 0.00010 0.00010 2.10287 A20 2.09728 -0.00001 0.00000 -0.00004 -0.00004 2.09724 A21 2.09089 0.00001 0.00000 0.00003 0.00003 2.09092 A22 2.09499 0.00001 0.00000 0.00001 0.00001 2.09501 A23 2.08393 0.00002 0.00000 0.00004 0.00004 2.08397 A24 2.09989 -0.00001 0.00000 -0.00003 -0.00003 2.09986 A25 2.09935 -0.00001 0.00000 -0.00001 -0.00001 2.09934 A26 2.10052 -0.00001 0.00000 0.00001 0.00001 2.10053 A27 2.09381 0.00000 0.00000 0.00001 0.00001 2.09382 A28 2.08885 0.00000 0.00000 -0.00002 -0.00002 2.08883 A29 2.10411 -0.00001 0.00000 -0.00001 -0.00001 2.10410 A30 2.08527 0.00001 0.00000 -0.00002 -0.00002 2.08526 A31 2.09378 0.00000 0.00000 0.00003 0.00003 2.09381 A32 1.93988 -0.00000 0.00000 -0.00003 -0.00003 1.93984 A33 1.91589 0.00001 0.00000 0.00013 0.00013 1.91602 A34 1.93905 -0.00000 0.00000 -0.00008 -0.00008 1.93897 A35 1.88829 -0.00000 0.00000 0.00000 0.00000 1.88829 A36 1.89241 0.00000 0.00000 -0.00005 -0.00005 1.89236 A37 1.88677 -0.00000 0.00000 0.00003 0.00003 1.88681 A38 1.68448 0.00034 0.00000 0.01682 0.01682 1.70130 D1 -0.98992 -0.00003 0.00000 -0.00395 -0.00395 -0.99388 D2 1.06649 0.00002 0.00000 -0.00342 -0.00342 1.06307 D3 -3.10149 0.00002 0.00000 -0.00344 -0.00344 -3.10493 D4 -1.01981 -0.00001 0.00000 -0.00110 -0.00110 -1.02091 D5 1.06852 -0.00001 0.00000 -0.00104 -0.00104 1.06749 D6 -3.12873 -0.00000 0.00000 -0.00097 -0.00097 -3.12970 D7 -3.12830 0.00000 0.00000 -0.00025 -0.00025 -3.12854 D8 -1.03997 0.00000 0.00000 -0.00018 -0.00018 -1.04015 D9 1.04596 0.00001 0.00000 -0.00011 -0.00011 1.04585 D10 1.05778 -0.00000 0.00000 -0.00055 -0.00055 1.05723 D11 -3.13707 0.00000 0.00000 -0.00049 -0.00049 -3.13756 D12 -1.05114 0.00000 0.00000 -0.00041 -0.00041 -1.05156 D13 -3.09343 0.00001 0.00000 -0.00015 -0.00016 -3.09358 D14 -0.41382 -0.00010 0.00000 -0.00616 -0.00616 -0.41998 D15 1.51526 0.00006 0.00000 -0.00089 -0.00089 1.51437 D16 2.89709 -0.00013 0.00000 0.00615 0.00615 2.90324 D17 -0.19484 -0.00015 0.00000 0.00455 0.00455 -0.19029 D18 0.21936 0.00002 0.00000 0.01234 0.01234 0.23170 D19 -2.87257 -0.00000 0.00000 0.01074 0.01073 -2.86183 D20 -1.68492 0.00011 0.00000 0.00632 0.00632 -1.67860 D21 1.50633 0.00009 0.00000 0.00472 0.00472 1.51105 D22 -2.78864 -0.00010 0.00000 -0.08096 -0.08096 -2.86959 D23 1.55158 -0.00001 0.00000 -0.08029 -0.08029 1.47129 D24 -0.61475 -0.00005 0.00000 -0.08093 -0.08093 -0.69568 D25 -3.11753 -0.00001 0.00000 -0.00102 -0.00102 -3.11855 D26 0.02621 -0.00001 0.00000 -0.00164 -0.00164 0.02457 D27 -0.02358 0.00001 0.00000 0.00052 0.00052 -0.02306 D28 3.12016 0.00001 0.00000 -0.00010 -0.00010 3.12006 D29 3.11090 0.00002 0.00000 0.00082 0.00082 3.11173 D30 -0.03786 0.00002 0.00000 0.00127 0.00127 -0.03659 D31 0.01908 -0.00001 0.00000 -0.00078 -0.00078 0.01830 D32 -3.12968 -0.00001 0.00000 -0.00033 -0.00033 -3.13002 D33 0.01300 -0.00000 0.00000 -0.00004 -0.00004 0.01296 D34 -3.13471 -0.00000 0.00000 -0.00008 -0.00008 -3.13479 D35 -3.13078 -0.00000 0.00000 0.00059 0.00059 -3.13019 D36 0.00469 0.00000 0.00000 0.00056 0.00056 0.00525 D37 0.00244 -0.00000 0.00000 -0.00018 -0.00018 0.00226 D38 3.13820 0.00000 0.00000 -0.00004 -0.00004 3.13816 D39 -3.13302 -0.00000 0.00000 -0.00015 -0.00015 -3.13317 D40 0.00275 0.00000 0.00000 -0.00001 -0.00001 0.00274 D41 -0.00687 0.00001 0.00000 -0.00008 -0.00008 -0.00695 D42 3.13279 0.00001 0.00000 0.00010 0.00010 3.13289 D43 3.14055 -0.00000 0.00000 -0.00022 -0.00022 3.14033 D44 -0.00297 -0.00000 0.00000 -0.00004 -0.00004 -0.00301 D45 -0.00404 -0.00000 0.00000 0.00057 0.00057 -0.00348 D46 -3.13843 -0.00000 0.00000 0.00012 0.00012 -3.13831 D47 3.13947 0.00000 0.00000 0.00039 0.00039 3.13986 D48 0.00508 0.00000 0.00000 -0.00006 -0.00006 0.00503 Item Value Threshold Converged? Maximum Force 0.000339 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.105351 0.001800 NO RMS Displacement 0.013563 0.001200 NO Predicted change in Energy=-8.501874D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003580 0.029644 -0.011661 2 1 0 0.028231 0.021910 1.079902 3 1 0 1.033502 0.041647 -0.375610 4 8 0 -0.648998 -1.165995 -0.459730 5 6 0 -0.095050 -2.346549 -0.030696 6 6 0 -0.826484 -3.525010 -0.620131 7 6 0 -0.236102 -4.787184 -0.532536 8 6 0 -0.856219 -5.903415 -1.084249 9 6 0 -2.073679 -5.771171 -1.748032 10 6 0 -2.660839 -4.512325 -1.855660 11 6 0 -2.041804 -3.397822 -1.298324 12 1 0 -2.504634 -2.424032 -1.382940 13 1 0 -3.604251 -4.397640 -2.377349 14 1 0 -2.557379 -6.638678 -2.181540 15 1 0 -0.386353 -6.876870 -1.001279 16 1 0 0.715235 -4.882280 -0.024733 17 8 0 1.090575 -2.417351 0.302406 18 6 0 -0.777026 1.216165 -0.540338 19 1 0 -1.802939 1.211253 -0.165882 20 1 0 -0.300825 2.145195 -0.218234 21 1 0 -0.808023 1.211405 -1.632309 22 8 0 -1.151428 -2.428704 1.774546 23 1 0 -0.606291 -3.095597 2.208746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091868 0.000000 3 H 1.092402 1.769032 0.000000 4 O 1.433937 2.059181 2.072748 0.000000 5 C 2.378315 2.618821 2.663846 1.372821 0.000000 6 C 3.700650 4.025083 4.029936 2.371115 1.507050 7 C 4.850834 5.079095 4.995411 3.645380 2.495683 8 C 6.090229 6.369873 6.278295 4.782899 3.786905 9 C 6.401519 6.780489 6.732531 4.989698 4.311873 10 C 5.579332 6.033897 6.047922 4.146571 3.821564 11 C 4.193641 4.651405 4.705195 2.761195 2.549884 12 H 3.767236 4.296932 4.428622 2.424532 2.764175 13 H 6.181728 6.684304 6.724803 4.780618 4.693425 14 H 7.465481 7.854032 7.796317 6.046223 5.395513 15 H 6.987942 7.217781 7.090369 5.742505 4.642273 16 H 4.963227 5.073783 4.946662 3.982604 2.662053 17 O 2.695919 2.771835 2.551399 2.274393 1.233563 18 C 1.515480 2.167916 2.164403 2.386959 3.663026 19 H 2.164138 2.513900 3.075282 2.658802 3.948812 20 H 2.147298 2.510333 2.496018 3.338191 4.500364 21 H 2.163738 3.077387 2.517706 2.655609 3.966426 22 O 3.250854 2.807069 3.936969 2.615122 2.093223 23 H 3.881917 3.375760 4.382935 3.293320 2.416100 6 7 8 9 10 6 C 0.000000 7 C 1.396175 0.000000 8 C 2.423448 1.391009 0.000000 9 C 2.805868 2.412955 1.392948 0.000000 10 C 2.422020 2.775888 2.405589 1.393210 0.000000 11 C 1.397543 2.403605 2.780187 2.415790 1.391382 12 H 2.147142 3.384363 3.861683 3.394459 2.146819 13 H 3.400777 3.859988 3.389859 2.150645 1.084130 14 H 3.889591 3.396406 2.153742 1.083726 2.153666 15 H 3.402052 2.146878 1.084100 2.151112 3.390328 16 H 2.138592 1.082566 2.152849 3.396753 3.858372 17 O 2.398562 2.841357 4.226756 5.046277 4.808250 18 C 4.742105 6.027675 7.140766 7.208516 6.172068 19 H 4.857159 6.210528 7.235895 7.164548 6.029153 20 H 5.708683 6.939802 8.114097 8.255431 7.250751 21 H 4.843396 6.125330 7.136061 7.097299 6.020291 22 O 2.653668 3.423868 4.509266 4.942792 4.449516 23 H 2.869744 3.242396 4.334758 4.996801 4.769453 11 12 13 14 15 11 C 0.000000 12 H 1.081498 0.000000 13 H 2.145966 2.468427 0.000000 14 H 3.398387 4.289963 2.481236 0.000000 15 H 3.864264 4.945761 4.288941 2.482561 0.000000 16 H 3.380372 4.272618 4.942432 4.294968 2.479018 17 O 3.651775 3.970638 5.757084 6.107140 4.875267 18 C 4.843871 4.116509 6.548482 8.219596 8.115560 19 H 4.752163 3.897294 6.292455 8.139623 8.253626 20 H 5.909538 5.204915 7.640882 9.279171 9.056386 21 H 4.783173 4.019587 6.311526 8.061371 8.123805 22 O 3.342826 3.435244 5.208769 5.945687 5.298748 23 H 3.801523 4.117635 5.631638 5.969488 4.964944 16 17 18 19 20 16 H 0.000000 17 O 2.514712 0.000000 18 C 6.299502 4.171402 0.000000 19 H 6.594866 4.664599 1.092126 0.000000 20 H 7.103184 4.798321 1.092526 1.769557 0.000000 21 H 6.483642 4.529423 1.092421 1.772080 1.768847 22 O 3.569575 2.682145 4.334044 4.176004 5.061151 23 H 3.150729 2.640739 5.116435 5.061598 5.783549 21 22 23 21 H 0.000000 22 O 4.997498 0.000000 23 H 5.774485 0.964599 0.000000 Stoichiometry C9H11O3(1-) Framework group C1[X(C9H11O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.928316 0.034016 -0.307886 2 1 0 3.180686 -0.670390 0.487285 3 1 0 3.084155 -0.464911 -1.267119 4 8 0 1.546820 0.394199 -0.174044 5 6 0 0.652406 -0.647062 -0.194975 6 6 0 -0.763301 -0.136758 -0.113958 7 6 0 -1.806389 -1.015998 -0.410959 8 6 0 -3.129623 -0.588370 -0.377904 9 6 0 -3.429985 0.734386 -0.061034 10 6 0 -2.393995 1.622831 0.219007 11 6 0 -1.071329 1.191891 0.190899 12 1 0 -0.272168 1.886131 0.412283 13 1 0 -2.616893 2.656348 0.458792 14 1 0 -4.459862 1.070943 -0.037683 15 1 0 -3.927284 -1.286464 -0.605223 16 1 0 -1.566416 -2.040142 -0.666868 17 8 0 0.926840 -1.720151 -0.737969 18 6 0 3.754726 1.300540 -0.209690 19 1 0 3.608939 1.792311 0.754492 20 1 0 4.815233 1.058913 -0.312428 21 1 0 3.489020 2.005695 -1.000602 22 8 0 0.759917 -1.055597 1.855177 23 1 0 0.351025 -1.928902 1.830759 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8405082 0.5499461 0.4884406 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 414 symmetry adapted cartesian basis functions of A symmetry. There are 390 symmetry adapted basis functions of A symmetry. 390 basis functions, 592 primitive gaussians, 414 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 689.5019232708 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 390 RedAO= T EigKep= 1.55D-06 NBF= 390 NBsUse= 390 1.00D-06 EigRej= -1.00D+00 NBFU= 390 Initial guess from the checkpoint file: "/scratch/webmo-13362/556511/Gau-30663.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000176 0.000304 0.000417 Ang= -0.06 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. Inv3: Mode=1 IEnd= 10637067. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 201. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1844 320. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 3.35D-15 for 1861 373. Error on total polarization charges = 0.02277 SCF Done: E(RB3LYP) = -575.553926281 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000003002 0.000005295 0.000008066 2 1 0.000005663 -0.000007087 -0.000003511 3 1 -0.000001156 -0.000001496 -0.000003020 4 8 -0.000023281 -0.000014895 0.000036663 5 6 0.000008678 0.000000301 0.000000172 6 6 0.000000180 0.000006110 0.000008334 7 6 0.000012345 0.000015362 -0.000000190 8 6 0.000001258 0.000003698 -0.000004985 9 6 -0.000002367 -0.000005401 0.000000068 10 6 -0.000000165 0.000007444 0.000005625 11 6 -0.000004759 -0.000006887 -0.000011839 12 1 -0.000004276 -0.000000311 0.000006371 13 1 -0.000005348 0.000000070 0.000006947 14 1 -0.000001855 0.000000610 -0.000000395 15 1 0.000003028 0.000000857 -0.000008661 16 1 0.000001396 -0.000003605 -0.000011348 17 8 -0.000028529 -0.000009887 -0.000007467 18 6 -0.000003013 -0.000001307 0.000001127 19 1 -0.000002848 -0.000001179 0.000008985 20 1 -0.000003669 -0.000000251 0.000005144 21 1 -0.000008386 0.000002555 0.000004818 22 8 -0.000012184 0.000014245 -0.000089361 23 1 0.000066285 -0.000004241 0.000048457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089361 RMS 0.000016997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053986 RMS 0.000013124 Search for a saddle point. Step number 14 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01033 0.00091 0.00257 0.00348 0.00460 Eigenvalues --- 0.00740 0.01667 0.01728 0.01807 0.02057 Eigenvalues --- 0.02350 0.02417 0.02638 0.02856 0.02930 Eigenvalues --- 0.03078 0.04322 0.04449 0.04644 0.06089 Eigenvalues --- 0.08777 0.09218 0.09926 0.10640 0.11049 Eigenvalues --- 0.11169 0.11464 0.12181 0.12318 0.12347 Eigenvalues --- 0.12533 0.13233 0.15955 0.16260 0.18700 Eigenvalues --- 0.19375 0.19485 0.19594 0.22017 0.23381 Eigenvalues --- 0.23820 0.28398 0.28951 0.30425 0.31701 Eigenvalues --- 0.32653 0.33172 0.33359 0.34154 0.35052 Eigenvalues --- 0.35255 0.35380 0.35638 0.36029 0.36496 Eigenvalues --- 0.39274 0.40599 0.41117 0.45389 0.45630 Eigenvalues --- 0.49955 0.51946 0.69492 Eigenvectors required to have negative eigenvalues: R8 D14 D18 D17 D19 1 -0.89446 -0.18632 0.17482 -0.16621 0.13974 D16 D13 A12 A13 A10 1 -0.13113 0.11685 0.10188 0.09801 0.08925 RFO step: Lambda0=1.254241445D-07 Lambda=-2.29280379D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00442635 RMS(Int)= 0.00006108 Iteration 2 RMS(Cart)= 0.00005806 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06333 -0.00000 0.00000 -0.00003 -0.00003 2.06330 R2 2.06434 0.00000 0.00000 -0.00001 -0.00001 2.06433 R3 2.70975 0.00000 0.00000 0.00008 0.00008 2.70983 R4 2.86384 -0.00000 0.00000 -0.00003 -0.00003 2.86381 R5 2.59426 -0.00003 0.00000 -0.00042 -0.00042 2.59384 R6 2.84791 -0.00001 0.00000 -0.00020 -0.00020 2.84771 R7 2.33110 -0.00003 0.00000 -0.00015 -0.00015 2.33095 R8 3.95562 -0.00005 0.00000 0.00368 0.00368 3.95930 R9 2.63839 -0.00001 0.00000 -0.00003 -0.00003 2.63836 R10 2.64097 0.00001 0.00000 -0.00002 -0.00002 2.64096 R11 2.62863 0.00000 0.00000 -0.00002 -0.00002 2.62861 R12 2.04575 -0.00000 0.00000 -0.00001 -0.00001 2.04574 R13 2.63229 0.00000 0.00000 0.00001 0.00001 2.63231 R14 2.04865 0.00000 0.00000 -0.00000 -0.00000 2.04865 R15 2.63278 0.00000 0.00000 -0.00000 -0.00000 2.63278 R16 2.04795 0.00000 0.00000 -0.00000 -0.00000 2.04795 R17 2.62933 -0.00001 0.00000 -0.00001 -0.00001 2.62932 R18 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 R19 2.04374 0.00000 0.00000 0.00001 0.00001 2.04374 R20 2.06382 -0.00000 0.00000 -0.00000 -0.00000 2.06382 R21 2.06457 0.00000 0.00000 -0.00000 -0.00000 2.06457 R22 2.06438 0.00000 0.00000 -0.00000 -0.00000 2.06437 R23 1.82283 0.00005 0.00000 0.00003 0.00003 1.82285 A1 1.88795 -0.00000 0.00000 0.00007 0.00007 1.88802 A2 1.89310 -0.00001 0.00000 -0.00025 -0.00025 1.89285 A3 1.94543 0.00001 0.00000 0.00017 0.00017 1.94560 A4 1.91147 -0.00000 0.00000 -0.00009 -0.00009 1.91138 A5 1.93992 -0.00000 0.00000 0.00006 0.00006 1.93998 A6 1.88536 0.00001 0.00000 0.00003 0.00003 1.88538 A7 2.02166 -0.00005 0.00000 -0.00010 -0.00010 2.02156 A8 1.93304 0.00001 0.00000 0.00006 0.00006 1.93311 A9 2.11950 0.00000 0.00000 0.00027 0.00027 2.11976 A10 1.67060 -0.00004 0.00000 0.00032 0.00032 1.67092 A11 2.12611 -0.00001 0.00000 0.00029 0.00029 2.12641 A12 1.63252 0.00004 0.00000 -0.00030 -0.00030 1.63222 A13 1.82339 -0.00001 0.00000 -0.00123 -0.00123 1.82216 A14 2.06820 -0.00001 0.00000 0.00006 0.00006 2.06826 A15 2.14206 0.00001 0.00000 -0.00012 -0.00012 2.14194 A16 2.07195 0.00000 0.00000 0.00004 0.00004 2.07200 A17 2.10836 -0.00000 0.00000 -0.00003 -0.00003 2.10834 A18 2.07195 0.00001 0.00000 0.00002 0.00002 2.07198 A19 2.10287 -0.00000 0.00000 0.00000 0.00000 2.10287 A20 2.09724 0.00000 0.00000 0.00000 0.00000 2.09724 A21 2.09092 -0.00000 0.00000 0.00001 0.00001 2.09093 A22 2.09501 -0.00000 0.00000 -0.00001 -0.00001 2.09500 A23 2.08397 -0.00000 0.00000 0.00001 0.00001 2.08398 A24 2.09986 0.00000 0.00000 -0.00001 -0.00001 2.09985 A25 2.09934 0.00000 0.00000 -0.00000 -0.00000 2.09934 A26 2.10053 -0.00000 0.00000 -0.00001 -0.00001 2.10052 A27 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A28 2.08883 -0.00000 0.00000 0.00001 0.00001 2.08884 A29 2.10410 0.00000 0.00000 -0.00001 -0.00001 2.10409 A30 2.08526 -0.00000 0.00000 0.00002 0.00002 2.08528 A31 2.09381 -0.00000 0.00000 -0.00001 -0.00001 2.09380 A32 1.93984 0.00000 0.00000 -0.00001 -0.00001 1.93984 A33 1.91602 -0.00000 0.00000 -0.00003 -0.00003 1.91599 A34 1.93897 0.00000 0.00000 0.00004 0.00004 1.93901 A35 1.88829 0.00000 0.00000 -0.00000 -0.00000 1.88828 A36 1.89236 -0.00000 0.00000 0.00001 0.00001 1.89237 A37 1.88681 0.00000 0.00000 -0.00000 -0.00000 1.88680 A38 1.70130 0.00002 0.00000 -0.00242 -0.00242 1.69888 D1 -0.99388 0.00000 0.00000 0.00102 0.00102 -0.99286 D2 1.06307 -0.00001 0.00000 0.00090 0.00090 1.06398 D3 -3.10493 -0.00001 0.00000 0.00094 0.00094 -3.10399 D4 -1.02091 0.00000 0.00000 0.00025 0.00025 -1.02066 D5 1.06749 -0.00000 0.00000 0.00022 0.00022 1.06771 D6 -3.12970 -0.00000 0.00000 0.00022 0.00022 -3.12948 D7 -3.12854 -0.00000 0.00000 0.00000 0.00000 -3.12854 D8 -1.04015 -0.00000 0.00000 -0.00002 -0.00002 -1.04017 D9 1.04585 -0.00000 0.00000 -0.00003 -0.00003 1.04583 D10 1.05723 0.00000 0.00000 0.00006 0.00006 1.05729 D11 -3.13756 0.00000 0.00000 0.00003 0.00003 -3.13752 D12 -1.05156 -0.00000 0.00000 0.00003 0.00003 -1.05152 D13 -3.09358 0.00001 0.00000 -0.00037 -0.00037 -3.09395 D14 -0.41998 0.00002 0.00000 0.00101 0.00101 -0.41897 D15 1.51437 -0.00002 0.00000 -0.00018 -0.00018 1.51419 D16 2.90324 0.00002 0.00000 -0.00195 -0.00195 2.90129 D17 -0.19029 0.00002 0.00000 -0.00161 -0.00161 -0.19190 D18 0.23170 0.00000 0.00000 -0.00332 -0.00332 0.22838 D19 -2.86183 0.00001 0.00000 -0.00298 -0.00298 -2.86482 D20 -1.67860 -0.00001 0.00000 -0.00171 -0.00171 -1.68032 D21 1.51105 -0.00000 0.00000 -0.00137 -0.00137 1.50968 D22 -2.86959 0.00004 0.00000 0.02681 0.02681 -2.84279 D23 1.47129 0.00003 0.00000 0.02675 0.02675 1.49804 D24 -0.69568 0.00002 0.00000 0.02685 0.02685 -0.66883 D25 -3.11855 0.00000 0.00000 0.00027 0.00027 -3.11828 D26 0.02457 0.00000 0.00000 0.00043 0.00043 0.02500 D27 -0.02306 -0.00000 0.00000 -0.00006 -0.00006 -0.02311 D28 3.12006 -0.00000 0.00000 0.00010 0.00010 3.12016 D29 3.11173 -0.00000 0.00000 -0.00017 -0.00017 3.11156 D30 -0.03659 -0.00000 0.00000 -0.00027 -0.00027 -0.03685 D31 0.01830 0.00000 0.00000 0.00017 0.00017 0.01847 D32 -3.13002 0.00000 0.00000 0.00007 0.00007 -3.12995 D33 0.01296 0.00000 0.00000 -0.00005 -0.00005 0.01291 D34 -3.13479 0.00000 0.00000 -0.00002 -0.00002 -3.13481 D35 -3.13019 0.00000 0.00000 -0.00021 -0.00021 -3.13039 D36 0.00525 -0.00000 0.00000 -0.00018 -0.00018 0.00507 D37 0.00226 -0.00000 0.00000 0.00003 0.00003 0.00229 D38 3.13816 -0.00000 0.00000 0.00004 0.00004 3.13820 D39 -3.13317 0.00000 0.00000 0.00001 0.00001 -3.13316 D40 0.00274 -0.00000 0.00000 0.00001 0.00001 0.00275 D41 -0.00695 -0.00000 0.00000 0.00008 0.00008 -0.00687 D42 3.13289 -0.00000 0.00000 0.00001 0.00001 3.13290 D43 3.14033 0.00000 0.00000 0.00008 0.00008 3.14041 D44 -0.00301 -0.00000 0.00000 0.00000 0.00000 -0.00301 D45 -0.00348 0.00000 0.00000 -0.00018 -0.00018 -0.00366 D46 -3.13831 -0.00000 0.00000 -0.00008 -0.00008 -3.13840 D47 3.13986 0.00000 0.00000 -0.00011 -0.00011 3.13975 D48 0.00503 -0.00000 0.00000 -0.00001 -0.00001 0.00501 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.033308 0.001800 NO RMS Displacement 0.004433 0.001200 NO Predicted change in Energy=-1.083683D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003347 0.028428 -0.011461 2 1 0 0.027066 0.020035 1.080100 3 1 0 1.033552 0.040357 -0.374597 4 8 0 -0.649006 -1.167030 -0.460478 5 6 0 -0.096182 -2.347500 -0.030470 6 6 0 -0.827253 -3.525805 -0.620398 7 6 0 -0.236425 -4.787818 -0.533776 8 6 0 -0.856179 -5.903823 -1.086330 9 6 0 -2.073735 -5.771484 -1.749933 10 6 0 -2.661338 -4.512763 -1.856569 11 6 0 -2.042594 -3.398468 -1.298507 12 1 0 -2.505726 -2.424757 -1.382421 13 1 0 -3.604827 -4.398008 -2.378101 14 1 0 -2.557168 -6.638828 -2.184064 15 1 0 -0.385980 -6.877183 -1.004143 16 1 0 0.714882 -4.883009 -0.025946 17 8 0 1.088514 -2.418690 0.305558 18 6 0 -0.776690 1.215216 -0.540329 19 1 0 -1.802883 1.210315 -0.166641 20 1 0 -0.300598 2.144056 -0.217526 21 1 0 -0.806864 1.210867 -1.632324 22 8 0 -1.155835 -2.429541 1.775118 23 1 0 -0.595279 -3.077971 2.217603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091851 0.000000 3 H 1.092398 1.769059 0.000000 4 O 1.433981 2.059023 2.072719 0.000000 5 C 2.378088 2.617972 2.663942 1.372599 0.000000 6 C 3.700443 4.024244 4.029954 2.370899 1.506945 7 C 4.850416 5.078334 4.994943 3.644955 2.495624 8 C 6.089805 6.369115 6.277812 4.782449 3.786801 9 C 6.401214 6.779687 6.732332 4.989343 4.311721 10 C 5.579193 6.033059 6.048088 4.146382 3.821391 11 C 4.193564 4.650529 4.705508 2.761104 2.549700 12 H 3.767373 4.296051 4.429333 2.424720 2.763990 13 H 6.181686 6.683480 6.725152 4.780520 4.693244 14 H 7.465169 7.853247 7.796086 6.045859 5.395361 15 H 6.987450 7.217083 7.089694 5.742003 4.642203 16 H 4.962732 5.073092 4.945972 3.982148 2.662076 17 O 2.695640 2.770192 2.551968 2.274298 1.233486 18 C 1.515462 2.168011 2.164426 2.387002 3.662785 19 H 2.164117 2.513930 3.075290 2.658861 3.948344 20 H 2.147260 2.510511 2.496032 3.338220 4.500095 21 H 2.163747 3.077460 2.517757 2.655662 3.966482 22 O 3.252258 2.807620 3.938920 2.617002 2.095171 23 H 3.869987 3.358403 4.369961 3.290395 2.415889 6 7 8 9 10 6 C 0.000000 7 C 1.396158 0.000000 8 C 2.423406 1.390998 0.000000 9 C 2.805823 2.412953 1.392956 0.000000 10 C 2.421998 2.775903 2.405601 1.393208 0.000000 11 C 1.397533 2.403612 2.780181 2.415774 1.391378 12 H 2.147151 3.384373 3.861680 3.394446 2.146812 13 H 3.400761 3.860002 3.389870 2.150645 1.084129 14 H 3.889546 3.396400 2.153745 1.083726 2.153661 15 H 3.402016 2.146871 1.084099 2.151114 3.390334 16 H 2.138587 1.082561 2.152837 3.396749 3.858384 17 O 2.398595 2.841252 4.226740 5.046394 4.808464 18 C 4.741967 6.027300 7.140388 7.208290 6.172044 19 H 4.856808 6.210168 7.235540 7.164196 6.028800 20 H 5.708502 6.939382 8.113683 8.255185 7.250711 21 H 4.843601 6.125066 7.135780 7.097325 6.020739 22 O 2.654856 3.426044 4.510910 4.943391 4.449214 23 H 2.882468 3.259209 4.355397 5.018186 4.788122 11 12 13 14 15 11 C 0.000000 12 H 1.081501 0.000000 13 H 2.145967 2.468424 0.000000 14 H 3.398372 4.289950 2.481233 0.000000 15 H 3.864257 4.945757 4.288945 2.482556 0.000000 16 H 3.380377 4.272627 4.942443 4.294961 2.479011 17 O 3.651961 3.970877 5.757358 6.107273 4.875203 18 C 4.843906 4.116806 6.548591 8.219366 8.115091 19 H 4.751785 3.896904 6.292125 8.139287 8.253281 20 H 5.909538 5.205154 7.640983 9.278925 9.055872 21 H 4.783767 4.020740 6.312231 8.061371 8.123319 22 O 3.342504 3.433989 5.207845 5.946172 5.300800 23 H 3.815819 4.127550 5.649812 5.991944 4.985726 16 17 18 19 20 16 H 0.000000 17 O 2.514431 0.000000 18 C 6.299025 4.171304 0.000000 19 H 6.594508 4.663992 1.092125 0.000000 20 H 7.102644 4.798114 1.092525 1.769554 0.000000 21 H 6.483169 4.530068 1.092420 1.772084 1.768842 22 O 3.572522 2.682690 4.334663 4.175842 5.061606 23 H 3.163573 2.631678 5.105933 5.052952 5.769425 21 22 23 21 H 0.000000 22 O 4.998501 0.000000 23 H 5.767221 0.964613 0.000000 Stoichiometry C9H11O3(1-) Framework group C1[X(C9H11O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.927789 0.034614 -0.309042 2 1 0 3.179890 -0.669865 0.486126 3 1 0 3.083629 -0.464248 -1.268304 4 8 0 1.546210 0.394674 -0.175254 5 6 0 0.652230 -0.646685 -0.195177 6 6 0 -0.763521 -0.136866 -0.113839 7 6 0 -1.806374 -1.015914 -0.412150 8 6 0 -3.129653 -0.588459 -0.379131 9 6 0 -3.430273 0.733925 -0.060927 10 6 0 -2.394490 1.622188 0.220444 11 6 0 -1.071767 1.191442 0.192236 12 1 0 -0.272757 1.885554 0.414580 13 1 0 -2.617592 2.655415 0.461281 14 1 0 -4.460197 1.070338 -0.037570 15 1 0 -3.927162 -1.286386 -0.607494 16 1 0 -1.566210 -2.039798 -0.668900 17 8 0 0.926962 -1.720553 -0.736303 18 6 0 3.754102 1.301169 -0.210709 19 1 0 3.608271 1.792823 0.753525 20 1 0 4.814620 1.059591 -0.313441 21 1 0 3.488402 2.006401 -1.001553 22 8 0 0.760134 -1.054628 1.857061 23 1 0 0.374396 -1.938262 1.827484 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8396571 0.5498989 0.4884670 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 414 symmetry adapted cartesian basis functions of A symmetry. There are 390 symmetry adapted basis functions of A symmetry. 390 basis functions, 592 primitive gaussians, 414 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 689.4666785284 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 390 RedAO= T EigKep= 1.54D-06 NBF= 390 NBsUse= 390 1.00D-06 EigRej= -1.00D+00 NBFU= 390 Initial guess from the checkpoint file: "/scratch/webmo-13362/556511/Gau-30663.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000042 -0.000091 -0.000119 Ang= -0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10625772. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 212. Iteration 1 A*A^-1 deviation from orthogonality is 3.56D-15 for 1500 658. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 212. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 1350 1256. Error on total polarization charges = 0.02277 SCF Done: E(RB3LYP) = -575.553926646 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000001258 0.000003279 0.000001932 2 1 0.000005056 -0.000000199 -0.000002021 3 1 -0.000002406 0.000001499 -0.000004215 4 8 -0.000005810 -0.000003452 0.000013558 5 6 -0.000007355 -0.000013146 -0.000011668 6 6 0.000003807 0.000001639 -0.000003790 7 6 0.000004091 0.000000536 -0.000008803 8 6 0.000001736 0.000002031 -0.000004556 9 6 -0.000002432 -0.000000749 -0.000000967 10 6 -0.000002713 0.000000380 0.000004460 11 6 -0.000002326 -0.000000798 0.000002327 12 1 -0.000003543 -0.000000072 0.000005873 13 1 -0.000005299 -0.000000104 0.000007367 14 1 -0.000002020 0.000000637 -0.000000024 15 1 0.000002777 0.000000953 -0.000008378 16 1 0.000003649 0.000000576 -0.000009255 17 8 0.000008854 0.000004822 0.000000541 18 6 -0.000004029 -0.000000013 0.000004923 19 1 -0.000002550 -0.000001387 0.000008873 20 1 -0.000003722 0.000000075 0.000004667 21 1 -0.000008013 0.000001819 0.000005009 22 8 0.000022937 0.000043436 -0.000000228 23 1 -0.000001947 -0.000041761 -0.000005626 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043436 RMS 0.000009110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024392 RMS 0.000005538 Search for a saddle point. Step number 15 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 8 9 10 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01029 0.00160 0.00257 0.00365 0.00462 Eigenvalues --- 0.00744 0.01667 0.01728 0.01807 0.02057 Eigenvalues --- 0.02350 0.02417 0.02639 0.02856 0.02929 Eigenvalues --- 0.03072 0.04322 0.04449 0.04644 0.06089 Eigenvalues --- 0.08778 0.09218 0.09932 0.10639 0.11051 Eigenvalues --- 0.11184 0.11464 0.12182 0.12320 0.12368 Eigenvalues --- 0.12533 0.13234 0.15958 0.16261 0.18701 Eigenvalues --- 0.19375 0.19485 0.19594 0.22024 0.23378 Eigenvalues --- 0.23823 0.28398 0.28950 0.30426 0.31701 Eigenvalues --- 0.32653 0.33172 0.33359 0.34154 0.35053 Eigenvalues --- 0.35255 0.35380 0.35638 0.36028 0.36496 Eigenvalues --- 0.39289 0.40599 0.41118 0.45389 0.45630 Eigenvalues --- 0.49955 0.51959 0.69478 Eigenvectors required to have negative eigenvalues: R8 D14 D18 D17 D19 1 -0.89401 -0.18872 0.17987 -0.16147 0.14462 D16 D13 A12 A13 A10 1 -0.12622 0.11452 0.10122 0.09844 0.08943 RFO step: Lambda0=3.710894586D-10 Lambda=-8.09740880D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00204408 RMS(Int)= 0.00001248 Iteration 2 RMS(Cart)= 0.00001184 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06330 -0.00000 0.00000 -0.00000 -0.00000 2.06330 R2 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R3 2.70983 0.00000 0.00000 -0.00000 -0.00000 2.70983 R4 2.86381 0.00000 0.00000 0.00000 0.00000 2.86381 R5 2.59384 0.00000 0.00000 -0.00000 -0.00000 2.59383 R6 2.84771 -0.00000 0.00000 0.00001 0.00001 2.84772 R7 2.33095 0.00001 0.00000 -0.00003 -0.00003 2.33092 R8 3.95930 -0.00001 0.00000 -0.00027 -0.00027 3.95903 R9 2.63836 0.00000 0.00000 0.00002 0.00002 2.63837 R10 2.64096 0.00000 0.00000 0.00001 0.00001 2.64097 R11 2.62861 -0.00000 0.00000 -0.00000 -0.00000 2.62860 R12 2.04574 -0.00000 0.00000 -0.00000 -0.00000 2.04574 R13 2.63231 -0.00000 0.00000 0.00000 0.00000 2.63231 R14 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R15 2.63278 0.00000 0.00000 0.00000 0.00000 2.63278 R16 2.04795 0.00000 0.00000 -0.00000 -0.00000 2.04795 R17 2.62932 0.00000 0.00000 0.00000 0.00000 2.62932 R18 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 R19 2.04374 0.00000 0.00000 -0.00000 -0.00000 2.04374 R20 2.06382 0.00000 0.00000 0.00000 0.00000 2.06382 R21 2.06457 -0.00000 0.00000 -0.00000 -0.00000 2.06457 R22 2.06437 0.00000 0.00000 -0.00000 -0.00000 2.06437 R23 1.82285 0.00002 0.00000 0.00005 0.00005 1.82291 A1 1.88802 -0.00000 0.00000 -0.00003 -0.00003 1.88799 A2 1.89285 0.00000 0.00000 0.00006 0.00006 1.89292 A3 1.94560 0.00000 0.00000 -0.00003 -0.00003 1.94558 A4 1.91138 0.00000 0.00000 0.00001 0.00001 1.91139 A5 1.93998 0.00000 0.00000 0.00000 0.00000 1.93998 A6 1.88538 -0.00001 0.00000 -0.00001 -0.00001 1.88537 A7 2.02156 0.00002 0.00000 0.00003 0.00003 2.02159 A8 1.93311 0.00000 0.00000 0.00011 0.00011 1.93321 A9 2.11976 0.00000 0.00000 0.00001 0.00001 2.11978 A10 1.67092 -0.00001 0.00000 -0.00059 -0.00059 1.67033 A11 2.12641 -0.00001 0.00000 -0.00011 -0.00011 2.12630 A12 1.63222 0.00001 0.00000 0.00012 0.00012 1.63234 A13 1.82216 -0.00000 0.00000 0.00040 0.00040 1.82256 A14 2.06826 -0.00001 0.00000 -0.00008 -0.00008 2.06818 A15 2.14194 0.00001 0.00000 0.00009 0.00009 2.14203 A16 2.07200 -0.00000 0.00000 -0.00001 -0.00001 2.07199 A17 2.10834 0.00000 0.00000 0.00000 0.00000 2.10834 A18 2.07198 -0.00000 0.00000 0.00002 0.00002 2.07199 A19 2.10287 -0.00000 0.00000 -0.00002 -0.00002 2.10285 A20 2.09724 -0.00000 0.00000 0.00000 0.00000 2.09725 A21 2.09093 -0.00000 0.00000 -0.00001 -0.00001 2.09092 A22 2.09500 0.00000 0.00000 0.00000 0.00000 2.09500 A23 2.08398 -0.00000 0.00000 -0.00001 -0.00001 2.08397 A24 2.09985 -0.00000 0.00000 0.00000 0.00000 2.09985 A25 2.09934 0.00000 0.00000 0.00000 0.00000 2.09934 A26 2.10052 0.00000 0.00000 0.00001 0.00001 2.10053 A27 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A28 2.08884 -0.00000 0.00000 -0.00001 -0.00001 2.08884 A29 2.10409 -0.00000 0.00000 -0.00000 -0.00000 2.10409 A30 2.08528 0.00000 0.00000 -0.00000 -0.00000 2.08528 A31 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A32 1.93984 -0.00000 0.00000 0.00000 0.00000 1.93984 A33 1.91599 0.00000 0.00000 0.00000 0.00000 1.91599 A34 1.93901 0.00000 0.00000 -0.00001 -0.00001 1.93900 A35 1.88828 -0.00000 0.00000 -0.00000 -0.00000 1.88828 A36 1.89237 -0.00000 0.00000 0.00000 0.00000 1.89237 A37 1.88680 -0.00000 0.00000 0.00000 0.00000 1.88681 A38 1.69888 0.00000 0.00000 0.00149 0.00149 1.70036 D1 -0.99286 0.00000 0.00000 -0.00065 -0.00065 -0.99351 D2 1.06398 0.00000 0.00000 -0.00064 -0.00064 1.06334 D3 -3.10399 0.00000 0.00000 -0.00065 -0.00065 -3.10464 D4 -1.02066 -0.00000 0.00000 -0.00015 -0.00015 -1.02081 D5 1.06771 -0.00000 0.00000 -0.00015 -0.00015 1.06756 D6 -3.12948 0.00000 0.00000 -0.00014 -0.00014 -3.12962 D7 -3.12854 -0.00000 0.00000 -0.00009 -0.00009 -3.12863 D8 -1.04017 -0.00000 0.00000 -0.00009 -0.00009 -1.04026 D9 1.04583 -0.00000 0.00000 -0.00009 -0.00009 1.04574 D10 1.05729 0.00000 0.00000 -0.00009 -0.00009 1.05720 D11 -3.13752 0.00000 0.00000 -0.00009 -0.00009 -3.13761 D12 -1.05152 0.00000 0.00000 -0.00009 -0.00009 -1.05162 D13 -3.09395 0.00001 0.00000 0.00035 0.00035 -3.09360 D14 -0.41897 0.00001 0.00000 0.00035 0.00035 -0.41862 D15 1.51419 -0.00000 0.00000 0.00044 0.00044 1.51463 D16 2.90129 0.00000 0.00000 0.00161 0.00161 2.90290 D17 -0.19190 0.00000 0.00000 0.00165 0.00165 -0.19025 D18 0.22838 -0.00000 0.00000 0.00158 0.00158 0.22995 D19 -2.86482 -0.00000 0.00000 0.00162 0.00162 -2.86320 D20 -1.68032 -0.00001 0.00000 0.00104 0.00104 -1.67927 D21 1.50968 -0.00001 0.00000 0.00108 0.00108 1.51076 D22 -2.84279 -0.00002 0.00000 -0.01206 -0.01206 -2.85485 D23 1.49804 -0.00002 0.00000 -0.01212 -0.01212 1.48592 D24 -0.66883 -0.00002 0.00000 -0.01215 -0.01215 -0.68098 D25 -3.11828 -0.00000 0.00000 0.00003 0.00003 -3.11824 D26 0.02500 -0.00000 0.00000 -0.00002 -0.00002 0.02498 D27 -0.02311 -0.00000 0.00000 -0.00000 -0.00000 -0.02312 D28 3.12016 0.00000 0.00000 -0.00006 -0.00006 3.12011 D29 3.11156 0.00000 0.00000 -0.00009 -0.00009 3.11146 D30 -0.03685 0.00000 0.00000 -0.00003 -0.00003 -0.03689 D31 0.01847 0.00000 0.00000 -0.00005 -0.00005 0.01842 D32 -3.12995 0.00000 0.00000 0.00001 0.00001 -3.12994 D33 0.01291 -0.00000 0.00000 0.00004 0.00004 0.01295 D34 -3.13481 0.00000 0.00000 0.00002 0.00002 -3.13479 D35 -3.13039 -0.00000 0.00000 0.00009 0.00009 -3.13030 D36 0.00507 -0.00000 0.00000 0.00007 0.00007 0.00514 D37 0.00229 0.00000 0.00000 -0.00001 -0.00001 0.00228 D38 3.13820 0.00000 0.00000 -0.00004 -0.00004 3.13816 D39 -3.13316 0.00000 0.00000 0.00001 0.00001 -3.13315 D40 0.00275 0.00000 0.00000 -0.00002 -0.00002 0.00273 D41 -0.00687 0.00000 0.00000 -0.00004 -0.00004 -0.00691 D42 3.13290 0.00000 0.00000 -0.00003 -0.00003 3.13288 D43 3.14041 0.00000 0.00000 -0.00002 -0.00002 3.14039 D44 -0.00301 0.00000 0.00000 -0.00000 -0.00000 -0.00301 D45 -0.00366 -0.00000 0.00000 0.00008 0.00008 -0.00358 D46 -3.13840 0.00000 0.00000 0.00001 0.00001 -3.13838 D47 3.13975 -0.00000 0.00000 0.00006 0.00006 3.13981 D48 0.00501 0.00000 0.00000 -0.00000 -0.00000 0.00501 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.014786 0.001800 NO RMS Displacement 0.002043 0.001200 NO Predicted change in Energy=-4.046848D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003554 0.028946 -0.011701 2 1 0 0.028283 0.020731 1.079837 3 1 0 1.033432 0.040817 -0.375763 4 8 0 -0.649233 -1.166542 -0.460004 5 6 0 -0.095614 -2.347013 -0.031030 6 6 0 -0.826946 -3.525409 -0.620460 7 6 0 -0.236401 -4.787512 -0.533070 8 6 0 -0.856296 -5.903676 -1.085140 9 6 0 -2.073689 -5.771429 -1.749062 10 6 0 -2.660992 -4.512635 -1.856489 11 6 0 -2.042146 -3.398180 -1.298856 12 1 0 -2.505056 -2.424417 -1.383373 13 1 0 -3.604337 -4.397946 -2.378295 14 1 0 -2.557213 -6.638896 -2.182846 15 1 0 -0.386322 -6.877093 -1.002341 16 1 0 0.714821 -4.882649 -0.025075 17 8 0 1.089463 -2.418023 0.303629 18 6 0 -0.776941 1.215686 -0.540007 19 1 0 -1.802826 1.210797 -0.165474 20 1 0 -0.300601 2.144557 -0.217661 21 1 0 -0.808013 1.211253 -1.631976 22 8 0 -1.153820 -2.428975 1.775247 23 1 0 -0.600310 -3.085796 2.214276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091849 0.000000 3 H 1.092397 1.769039 0.000000 4 O 1.433979 2.059067 2.072721 0.000000 5 C 2.378106 2.618318 2.663704 1.372597 0.000000 6 C 3.700507 4.024616 4.029746 2.370988 1.506948 7 C 4.850533 5.078457 4.994995 3.645160 2.495576 8 C 6.089960 6.369318 6.277841 4.782689 3.786772 9 C 6.401384 6.780124 6.732188 4.989563 4.311733 10 C 5.579337 6.033707 6.047747 4.146527 3.821437 11 C 4.193668 4.651216 4.705102 2.761176 2.549769 12 H 3.767439 4.296971 4.428720 2.424653 2.764097 13 H 6.181829 6.684259 6.724705 4.780633 4.693305 14 H 7.465354 7.853695 7.795951 6.046092 5.395372 15 H 6.987613 7.217156 7.089836 5.742268 4.642153 16 H 4.962847 5.072998 4.946212 3.982369 2.662009 17 O 2.695606 2.770582 2.551590 2.274292 1.233469 18 C 1.515464 2.167994 2.164427 2.386989 3.662797 19 H 2.164122 2.513964 3.075294 2.658809 3.948500 20 H 2.147263 2.510439 2.496069 3.338211 4.500117 21 H 2.163743 3.077445 2.517720 2.655681 3.966333 22 O 3.251780 2.807494 3.938374 2.616236 2.095031 23 H 3.875725 3.366391 4.376428 3.292067 2.417006 6 7 8 9 10 6 C 0.000000 7 C 1.396167 0.000000 8 C 2.423415 1.390998 0.000000 9 C 2.805836 2.412956 1.392956 0.000000 10 C 2.422005 2.775902 2.405597 1.393208 0.000000 11 C 1.397541 2.403620 2.780184 2.415780 1.391378 12 H 2.147155 3.384380 3.861683 3.394451 2.146814 13 H 3.400766 3.860001 3.389867 2.150645 1.084129 14 H 3.889560 3.396403 2.153746 1.083726 2.153663 15 H 3.402024 2.146868 1.084100 2.151114 3.390332 16 H 2.138605 1.082559 2.152822 3.396741 3.858380 17 O 2.398513 2.841207 4.226634 5.046226 4.808265 18 C 4.742041 6.027488 7.140643 7.208546 6.172230 19 H 4.857057 6.210356 7.235843 7.164677 6.029399 20 H 5.708573 6.939538 8.113900 8.255415 7.250890 21 H 4.843500 6.125318 7.136076 7.097429 6.020534 22 O 2.654888 3.425301 4.510420 4.943573 4.450024 23 H 2.877560 3.252104 4.346508 5.009144 4.780524 11 12 13 14 15 11 C 0.000000 12 H 1.081500 0.000000 13 H 2.145964 2.468422 0.000000 14 H 3.398378 4.289955 2.481235 0.000000 15 H 3.864261 4.945760 4.288944 2.482559 0.000000 16 H 3.380390 4.272644 4.942439 4.294949 2.478986 17 O 3.651800 3.970716 5.757132 6.107091 4.875120 18 C 4.844002 4.116794 6.548765 8.219655 8.115380 19 H 4.752315 3.897587 6.292854 8.139813 8.253532 20 H 5.909645 5.205193 7.641162 9.279186 9.056116 21 H 4.783402 4.019933 6.311857 8.061514 8.123768 22 O 3.343440 3.435512 5.209011 5.946381 5.299981 23 H 3.810325 4.124144 5.642484 5.982363 4.976580 16 17 18 19 20 16 H 0.000000 17 O 2.514514 0.000000 18 C 6.299222 4.171214 0.000000 19 H 6.594569 4.664089 1.092125 0.000000 20 H 7.102802 4.798037 1.092525 1.769552 0.000000 21 H 6.483579 4.529750 1.092420 1.772084 1.768844 22 O 3.571204 2.682927 4.334281 4.175589 5.061310 23 H 3.157998 2.636631 5.110775 5.056675 5.775875 21 22 23 21 H 0.000000 22 O 4.998001 0.000000 23 H 5.770739 0.964641 0.000000 Stoichiometry C9H11O3(1-) Framework group C1[X(C9H11O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.927974 0.034386 -0.308741 2 1 0 3.180237 -0.670598 0.485926 3 1 0 3.083535 -0.463922 -1.268336 4 8 0 1.546474 0.394541 -0.174416 5 6 0 0.652270 -0.646601 -0.195537 6 6 0 -0.763442 -0.136699 -0.113976 7 6 0 -1.806356 -1.015963 -0.411481 8 6 0 -3.129644 -0.588549 -0.378296 9 6 0 -3.430230 0.734008 -0.060778 10 6 0 -2.394399 1.622479 0.219756 11 6 0 -1.071666 1.191771 0.191451 12 1 0 -0.272622 1.886046 0.413157 13 1 0 -2.617472 2.655844 0.460029 14 1 0 -4.460161 1.070392 -0.037326 15 1 0 -3.927188 -1.286647 -0.606013 16 1 0 -1.566243 -2.039969 -0.667787 17 8 0 0.926850 -1.719987 -0.737656 18 6 0 3.754453 1.300792 -0.209846 19 1 0 3.608833 1.791940 0.754678 20 1 0 4.814926 1.059146 -0.312873 21 1 0 3.488706 2.006480 -1.000265 22 8 0 0.760365 -1.055530 1.856351 23 1 0 0.364177 -1.934641 1.829277 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8399609 0.5498939 0.4884451 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 414 symmetry adapted cartesian basis functions of A symmetry. There are 390 symmetry adapted basis functions of A symmetry. 390 basis functions, 592 primitive gaussians, 414 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 689.4716510956 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 390 RedAO= T EigKep= 1.54D-06 NBF= 390 NBsUse= 390 1.00D-06 EigRej= -1.00D+00 NBFU= 390 Initial guess from the checkpoint file: "/scratch/webmo-13362/556511/Gau-30663.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000057 0.000029 0.000046 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. Inv3: Mode=1 IEnd= 10648368. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 430. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 1502 659. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 430. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 1572 664. Error on total polarization charges = 0.02277 SCF Done: E(RB3LYP) = -575.553927037 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000000026 0.000002017 0.000000521 2 1 0.000003639 -0.000000060 -0.000001067 3 1 -0.000002234 0.000002114 -0.000004184 4 8 -0.000002618 0.000001159 0.000003081 5 6 -0.000003653 -0.000006217 -0.000005218 6 6 0.000001357 -0.000000919 -0.000001823 7 6 0.000002014 -0.000000005 -0.000006055 8 6 0.000001557 0.000001215 -0.000004923 9 6 -0.000001905 0.000000530 -0.000000582 10 6 -0.000003264 -0.000000201 0.000003870 11 6 -0.000000738 0.000000995 0.000002859 12 1 -0.000003569 -0.000000128 0.000006191 13 1 -0.000005284 -0.000000011 0.000007529 14 1 -0.000002233 0.000000744 0.000000221 15 1 0.000002570 0.000001112 -0.000008401 16 1 0.000003926 0.000000880 -0.000009615 17 8 0.000005753 0.000002732 -0.000003496 18 6 -0.000004039 0.000000165 0.000005360 19 1 -0.000002416 -0.000001378 0.000009030 20 1 -0.000003541 0.000000181 0.000004509 21 1 -0.000008095 0.000001724 0.000005097 22 8 0.000010776 0.000000120 -0.000002272 23 1 0.000011970 -0.000006768 -0.000000631 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011970 RMS 0.000004189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007287 RMS 0.000001303 Search for a saddle point. Step number 16 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01043 0.00153 0.00257 0.00370 0.00461 Eigenvalues --- 0.00747 0.01667 0.01729 0.01808 0.02058 Eigenvalues --- 0.02350 0.02417 0.02639 0.02856 0.02929 Eigenvalues --- 0.03067 0.04322 0.04449 0.04644 0.06089 Eigenvalues --- 0.08782 0.09218 0.09938 0.10639 0.11051 Eigenvalues --- 0.11194 0.11464 0.12182 0.12321 0.12384 Eigenvalues --- 0.12534 0.13235 0.15958 0.16262 0.18700 Eigenvalues --- 0.19375 0.19485 0.19594 0.22022 0.23375 Eigenvalues --- 0.23827 0.28398 0.28950 0.30427 0.31702 Eigenvalues --- 0.32653 0.33172 0.33359 0.34154 0.35054 Eigenvalues --- 0.35255 0.35380 0.35638 0.36028 0.36496 Eigenvalues --- 0.39310 0.40599 0.41120 0.45390 0.45630 Eigenvalues --- 0.49955 0.51947 0.69479 Eigenvectors required to have negative eigenvalues: R8 D14 D18 D17 D19 1 -0.89382 -0.19306 0.18660 -0.15363 0.15172 D16 D13 A12 A13 A10 1 -0.11875 0.10964 0.10097 0.09895 0.08845 RFO step: Lambda0=6.637089116D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026830 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06330 -0.00000 0.00000 -0.00001 -0.00001 2.06329 R2 2.06433 -0.00000 0.00000 0.00000 0.00000 2.06433 R3 2.70983 0.00000 0.00000 0.00001 0.00001 2.70983 R4 2.86381 -0.00000 0.00000 -0.00000 -0.00000 2.86381 R5 2.59383 0.00000 0.00000 -0.00001 -0.00001 2.59382 R6 2.84772 0.00000 0.00000 -0.00001 -0.00001 2.84771 R7 2.33092 0.00000 0.00000 -0.00001 -0.00001 2.33091 R8 3.95903 -0.00000 0.00000 0.00018 0.00018 3.95922 R9 2.63837 0.00000 0.00000 0.00000 0.00000 2.63838 R10 2.64097 -0.00000 0.00000 -0.00000 -0.00000 2.64097 R11 2.62860 0.00000 0.00000 -0.00000 -0.00000 2.62860 R12 2.04574 -0.00000 0.00000 -0.00000 -0.00000 2.04574 R13 2.63231 0.00000 0.00000 0.00000 0.00000 2.63231 R14 2.04865 0.00000 0.00000 -0.00000 -0.00000 2.04865 R15 2.63278 -0.00000 0.00000 -0.00000 -0.00000 2.63278 R16 2.04795 0.00000 0.00000 -0.00000 -0.00000 2.04795 R17 2.62932 0.00000 0.00000 0.00000 0.00000 2.62933 R18 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R19 2.04374 0.00000 0.00000 -0.00000 -0.00000 2.04374 R20 2.06382 0.00000 0.00000 -0.00000 -0.00000 2.06382 R21 2.06457 0.00000 0.00000 -0.00000 -0.00000 2.06457 R22 2.06437 -0.00000 0.00000 -0.00000 -0.00000 2.06437 R23 1.82291 0.00000 0.00000 0.00001 0.00001 1.82291 A1 1.88799 0.00000 0.00000 -0.00000 -0.00000 1.88799 A2 1.89292 0.00000 0.00000 0.00003 0.00003 1.89295 A3 1.94558 -0.00000 0.00000 -0.00002 -0.00002 1.94556 A4 1.91139 0.00000 0.00000 -0.00001 -0.00001 1.91138 A5 1.93998 -0.00000 0.00000 -0.00000 -0.00000 1.93998 A6 1.88537 -0.00000 0.00000 -0.00000 -0.00000 1.88537 A7 2.02159 0.00001 0.00000 0.00003 0.00003 2.02162 A8 1.93321 -0.00000 0.00000 0.00001 0.00001 1.93322 A9 2.11978 -0.00000 0.00000 0.00001 0.00001 2.11978 A10 1.67033 -0.00000 0.00000 -0.00004 -0.00004 1.67029 A11 2.12630 0.00000 0.00000 0.00002 0.00002 2.12632 A12 1.63234 0.00000 0.00000 -0.00001 -0.00001 1.63233 A13 1.82256 -0.00000 0.00000 -0.00003 -0.00003 1.82254 A14 2.06818 0.00000 0.00000 0.00001 0.00001 2.06820 A15 2.14203 -0.00000 0.00000 -0.00002 -0.00002 2.14201 A16 2.07199 -0.00000 0.00000 0.00000 0.00000 2.07199 A17 2.10834 -0.00000 0.00000 -0.00000 -0.00000 2.10834 A18 2.07199 0.00000 0.00000 0.00001 0.00001 2.07200 A19 2.10285 0.00000 0.00000 -0.00000 -0.00000 2.10285 A20 2.09725 0.00000 0.00000 0.00000 0.00000 2.09725 A21 2.09092 -0.00000 0.00000 -0.00000 -0.00000 2.09092 A22 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09500 A23 2.08397 -0.00000 0.00000 -0.00000 -0.00000 2.08397 A24 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A25 2.09934 0.00000 0.00000 0.00000 0.00000 2.09934 A26 2.10053 -0.00000 0.00000 -0.00000 -0.00000 2.10053 A27 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A28 2.08884 0.00000 0.00000 -0.00000 -0.00000 2.08884 A29 2.10409 0.00000 0.00000 0.00000 0.00000 2.10409 A30 2.08528 -0.00000 0.00000 0.00000 0.00000 2.08528 A31 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A32 1.93984 -0.00000 0.00000 -0.00000 -0.00000 1.93984 A33 1.91599 -0.00000 0.00000 -0.00000 -0.00000 1.91599 A34 1.93900 0.00000 0.00000 0.00000 0.00000 1.93900 A35 1.88828 -0.00000 0.00000 0.00000 0.00000 1.88828 A36 1.89237 0.00000 0.00000 0.00000 0.00000 1.89238 A37 1.88681 0.00000 0.00000 0.00000 0.00000 1.88681 A38 1.70036 0.00000 0.00000 0.00004 0.00004 1.70040 D1 -0.99351 -0.00000 0.00000 0.00012 0.00012 -0.99339 D2 1.06334 0.00000 0.00000 0.00013 0.00013 1.06346 D3 -3.10464 0.00000 0.00000 0.00012 0.00012 -3.10452 D4 -1.02081 -0.00000 0.00000 -0.00000 -0.00000 -1.02081 D5 1.06756 -0.00000 0.00000 -0.00001 -0.00001 1.06756 D6 -3.12962 -0.00000 0.00000 -0.00001 -0.00001 -3.12963 D7 -3.12863 0.00000 0.00000 0.00001 0.00001 -3.12862 D8 -1.04026 0.00000 0.00000 0.00001 0.00001 -1.04025 D9 1.04574 0.00000 0.00000 0.00001 0.00001 1.04575 D10 1.05720 0.00000 0.00000 0.00002 0.00002 1.05722 D11 -3.13761 0.00000 0.00000 0.00002 0.00002 -3.13760 D12 -1.05162 0.00000 0.00000 0.00002 0.00002 -1.05160 D13 -3.09360 0.00000 0.00000 0.00020 0.00020 -3.09340 D14 -0.41862 0.00000 0.00000 0.00029 0.00029 -0.41833 D15 1.51463 -0.00000 0.00000 0.00023 0.00023 1.51486 D16 2.90290 0.00000 0.00000 0.00025 0.00025 2.90316 D17 -0.19025 0.00000 0.00000 0.00029 0.00029 -0.18996 D18 0.22995 -0.00000 0.00000 0.00017 0.00017 0.23012 D19 -2.86320 0.00000 0.00000 0.00020 0.00020 -2.86299 D20 -1.67927 0.00000 0.00000 0.00020 0.00020 -1.67907 D21 1.51076 0.00000 0.00000 0.00024 0.00024 1.51100 D22 -2.85485 -0.00000 0.00000 -0.00052 -0.00052 -2.85536 D23 1.48592 0.00000 0.00000 -0.00052 -0.00052 1.48540 D24 -0.68098 -0.00000 0.00000 -0.00053 -0.00053 -0.68151 D25 -3.11824 0.00000 0.00000 0.00004 0.00004 -3.11821 D26 0.02498 0.00000 0.00000 0.00003 0.00003 0.02501 D27 -0.02312 -0.00000 0.00000 0.00000 0.00000 -0.02311 D28 3.12011 0.00000 0.00000 0.00000 0.00000 3.12011 D29 3.11146 -0.00000 0.00000 -0.00004 -0.00004 3.11143 D30 -0.03689 -0.00000 0.00000 -0.00003 -0.00003 -0.03692 D31 0.01842 0.00000 0.00000 -0.00000 -0.00000 0.01841 D32 -3.12994 0.00000 0.00000 0.00001 0.00001 -3.12993 D33 0.01295 0.00000 0.00000 -0.00000 -0.00000 0.01295 D34 -3.13479 0.00000 0.00000 -0.00000 -0.00000 -3.13479 D35 -3.13030 -0.00000 0.00000 0.00000 0.00000 -3.13030 D36 0.00514 -0.00000 0.00000 -0.00000 -0.00000 0.00514 D37 0.00228 -0.00000 0.00000 -0.00000 -0.00000 0.00227 D38 3.13816 -0.00000 0.00000 -0.00001 -0.00001 3.13815 D39 -3.13315 -0.00000 0.00000 -0.00000 -0.00000 -3.13315 D40 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D41 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00691 D42 3.13288 -0.00000 0.00000 -0.00000 -0.00000 3.13287 D43 3.14039 0.00000 0.00000 0.00001 0.00001 3.14040 D44 -0.00301 -0.00000 0.00000 -0.00000 -0.00000 -0.00301 D45 -0.00358 -0.00000 0.00000 -0.00000 -0.00000 -0.00358 D46 -3.13838 -0.00000 0.00000 -0.00001 -0.00001 -3.13839 D47 3.13981 0.00000 0.00000 0.00001 0.00001 3.13982 D48 0.00501 0.00000 0.00000 -0.00000 -0.00000 0.00501 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001065 0.001800 YES RMS Displacement 0.000268 0.001200 YES Predicted change in Energy=-1.669006D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0918 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0924 -DE/DX = 0.0 ! ! R3 R(1,4) 1.434 -DE/DX = 0.0 ! ! R4 R(1,18) 1.5155 -DE/DX = 0.0 ! ! R5 R(4,5) 1.3726 -DE/DX = 0.0 ! ! R6 R(5,6) 1.5069 -DE/DX = 0.0 ! ! R7 R(5,17) 1.2335 -DE/DX = 0.0 ! ! R8 R(5,22) 2.095 -DE/DX = 0.0 ! ! R9 R(6,7) 1.3962 -DE/DX = 0.0 ! ! R10 R(6,11) 1.3975 -DE/DX = 0.0 ! ! R11 R(7,8) 1.391 -DE/DX = 0.0 ! ! R12 R(7,16) 1.0826 -DE/DX = 0.0 ! ! R13 R(8,9) 1.393 -DE/DX = 0.0 ! ! R14 R(8,15) 1.0841 -DE/DX = 0.0 ! ! R15 R(9,10) 1.3932 -DE/DX = 0.0 ! ! R16 R(9,14) 1.0837 -DE/DX = 0.0 ! ! R17 R(10,11) 1.3914 -DE/DX = 0.0 ! ! R18 R(10,13) 1.0841 -DE/DX = 0.0 ! ! R19 R(11,12) 1.0815 -DE/DX = 0.0 ! ! R20 R(18,19) 1.0921 -DE/DX = 0.0 ! ! R21 R(18,20) 1.0925 -DE/DX = 0.0 ! ! R22 R(18,21) 1.0924 -DE/DX = 0.0 ! ! R23 R(22,23) 0.9646 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.1739 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.4561 -DE/DX = 0.0 ! ! A3 A(2,1,18) 111.4733 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.5145 -DE/DX = 0.0 ! ! A5 A(3,1,18) 111.1527 -DE/DX = 0.0 ! ! A6 A(4,1,18) 108.0238 -DE/DX = 0.0 ! ! A7 A(1,4,5) 115.8284 -DE/DX = 0.0 ! ! A8 A(4,5,6) 110.765 -DE/DX = 0.0 ! ! A9 A(4,5,17) 121.4543 -DE/DX = 0.0 ! ! A10 A(4,5,22) 95.703 -DE/DX = 0.0 ! ! A11 A(6,5,17) 121.828 -DE/DX = 0.0 ! ! A12 A(6,5,22) 93.5264 -DE/DX = 0.0 ! ! A13 A(17,5,22) 104.425 -DE/DX = 0.0 ! ! A14 A(5,6,7) 118.4983 -DE/DX = 0.0 ! ! A15 A(5,6,11) 122.729 -DE/DX = 0.0 ! ! A16 A(7,6,11) 118.716 -DE/DX = 0.0 ! ! A17 A(6,7,8) 120.799 -DE/DX = 0.0 ! ! A18 A(6,7,16) 118.7164 -DE/DX = 0.0 ! ! A19 A(8,7,16) 120.4845 -DE/DX = 0.0 ! ! A20 A(7,8,9) 120.1633 -DE/DX = 0.0 ! ! A21 A(7,8,15) 119.8009 -DE/DX = 0.0 ! ! A22 A(9,8,15) 120.0349 -DE/DX = 0.0 ! ! A23 A(8,9,10) 119.4029 -DE/DX = 0.0 ! ! A24 A(8,9,14) 120.3128 -DE/DX = 0.0 ! ! A25 A(10,9,14) 120.2835 -DE/DX = 0.0 ! ! A26 A(9,10,11) 120.3513 -DE/DX = 0.0 ! ! A27 A(9,10,13) 119.967 -DE/DX = 0.0 ! ! A28 A(11,10,13) 119.6816 -DE/DX = 0.0 ! ! A29 A(6,11,10) 120.5552 -DE/DX = 0.0 ! ! A30 A(6,11,12) 119.4776 -DE/DX = 0.0 ! ! A31 A(10,11,12) 119.9661 -DE/DX = 0.0 ! ! A32 A(1,18,19) 111.1447 -DE/DX = 0.0 ! ! A33 A(1,18,20) 109.7782 -DE/DX = 0.0 ! ! A34 A(1,18,21) 111.0964 -DE/DX = 0.0 ! ! A35 A(19,18,20) 108.1905 -DE/DX = 0.0 ! ! A36 A(19,18,21) 108.425 -DE/DX = 0.0 ! ! A37 A(20,18,21) 108.106 -DE/DX = 0.0 ! ! A38 A(5,22,23) 97.4236 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -56.9237 -DE/DX = 0.0 ! ! D2 D(3,1,4,5) 60.9246 -DE/DX = 0.0 ! ! D3 D(18,1,4,5) -177.8827 -DE/DX = 0.0 ! ! D4 D(2,1,18,19) -58.4879 -DE/DX = 0.0 ! ! D5 D(2,1,18,20) 61.1669 -DE/DX = 0.0 ! ! D6 D(2,1,18,21) -179.3141 -DE/DX = 0.0 ! ! D7 D(3,1,18,19) -179.2575 -DE/DX = 0.0 ! ! D8 D(3,1,18,20) -59.6027 -DE/DX = 0.0 ! ! D9 D(3,1,18,21) 59.9163 -DE/DX = 0.0 ! ! D10 D(4,1,18,19) 60.5731 -DE/DX = 0.0 ! ! D11 D(4,1,18,20) -179.7721 -DE/DX = 0.0 ! ! D12 D(4,1,18,21) -60.2531 -DE/DX = 0.0 ! ! D13 D(1,4,5,6) -177.2501 -DE/DX = 0.0 ! ! D14 D(1,4,5,17) -23.985 -DE/DX = 0.0 ! ! D15 D(1,4,5,22) 86.7817 -DE/DX = 0.0 ! ! D16 D(4,5,6,7) 166.3241 -DE/DX = 0.0 ! ! D17 D(4,5,6,11) -10.9003 -DE/DX = 0.0 ! ! D18 D(17,5,6,7) 13.1753 -DE/DX = 0.0 ! ! D19 D(17,5,6,11) -164.0491 -DE/DX = 0.0 ! ! D20 D(22,5,6,7) -96.2153 -DE/DX = 0.0 ! ! D21 D(22,5,6,11) 86.5602 -DE/DX = 0.0 ! ! D22 D(4,5,22,23) -163.5706 -DE/DX = 0.0 ! ! D23 D(6,5,22,23) 85.1368 -DE/DX = 0.0 ! ! D24 D(17,5,22,23) -39.0174 -DE/DX = 0.0 ! ! D25 D(5,6,7,8) -178.6622 -DE/DX = 0.0 ! ! D26 D(5,6,7,16) 1.4311 -DE/DX = 0.0 ! ! D27 D(11,6,7,8) -1.3245 -DE/DX = 0.0 ! ! D28 D(11,6,7,16) 178.7689 -DE/DX = 0.0 ! ! D29 D(5,6,11,10) 178.2738 -DE/DX = 0.0 ! ! D30 D(5,6,11,12) -2.1135 -DE/DX = 0.0 ! ! D31 D(7,6,11,10) 1.0551 -DE/DX = 0.0 ! ! D32 D(7,6,11,12) -179.3322 -DE/DX = 0.0 ! ! D33 D(6,7,8,9) 0.742 -DE/DX = 0.0 ! ! D34 D(6,7,8,15) -179.6103 -DE/DX = 0.0 ! ! D35 D(16,7,8,9) -179.353 -DE/DX = 0.0 ! ! D36 D(16,7,8,15) 0.2947 -DE/DX = 0.0 ! ! D37 D(7,8,9,10) 0.1304 -DE/DX = 0.0 ! ! D38 D(7,8,9,14) 179.8033 -DE/DX = 0.0 ! ! D39 D(15,8,9,10) -179.5164 -DE/DX = 0.0 ! ! D40 D(15,8,9,14) 0.1565 -DE/DX = 0.0 ! ! D41 D(8,9,10,11) -0.3959 -DE/DX = 0.0 ! ! D42 D(8,9,10,13) 179.5005 -DE/DX = 0.0 ! ! D43 D(14,9,10,11) 179.9311 -DE/DX = 0.0 ! ! D44 D(14,9,10,13) -0.1725 -DE/DX = 0.0 ! ! D45 D(9,10,11,6) -0.2053 -DE/DX = 0.0 ! ! D46 D(9,10,11,12) -179.8161 -DE/DX = 0.0 ! ! D47 D(13,10,11,6) 179.898 -DE/DX = 0.0 ! ! D48 D(13,10,11,12) 0.2871 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003554 0.028946 -0.011701 2 1 0 0.028283 0.020731 1.079837 3 1 0 1.033432 0.040817 -0.375763 4 8 0 -0.649233 -1.166542 -0.460004 5 6 0 -0.095614 -2.347013 -0.031030 6 6 0 -0.826946 -3.525409 -0.620460 7 6 0 -0.236401 -4.787512 -0.533070 8 6 0 -0.856296 -5.903676 -1.085140 9 6 0 -2.073689 -5.771429 -1.749062 10 6 0 -2.660992 -4.512635 -1.856489 11 6 0 -2.042146 -3.398180 -1.298856 12 1 0 -2.505056 -2.424417 -1.383373 13 1 0 -3.604337 -4.397946 -2.378295 14 1 0 -2.557213 -6.638896 -2.182846 15 1 0 -0.386322 -6.877093 -1.002341 16 1 0 0.714821 -4.882649 -0.025075 17 8 0 1.089463 -2.418023 0.303629 18 6 0 -0.776941 1.215686 -0.540007 19 1 0 -1.802826 1.210797 -0.165474 20 1 0 -0.300601 2.144557 -0.217661 21 1 0 -0.808013 1.211253 -1.631976 22 8 0 -1.153820 -2.428975 1.775247 23 1 0 -0.600310 -3.085796 2.214276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091849 0.000000 3 H 1.092397 1.769039 0.000000 4 O 1.433979 2.059067 2.072721 0.000000 5 C 2.378106 2.618318 2.663704 1.372597 0.000000 6 C 3.700507 4.024616 4.029746 2.370988 1.506948 7 C 4.850533 5.078457 4.994995 3.645160 2.495576 8 C 6.089960 6.369318 6.277841 4.782689 3.786772 9 C 6.401384 6.780124 6.732188 4.989563 4.311733 10 C 5.579337 6.033707 6.047747 4.146527 3.821437 11 C 4.193668 4.651216 4.705102 2.761176 2.549769 12 H 3.767439 4.296971 4.428720 2.424653 2.764097 13 H 6.181829 6.684259 6.724705 4.780633 4.693305 14 H 7.465354 7.853695 7.795951 6.046092 5.395372 15 H 6.987613 7.217156 7.089836 5.742268 4.642153 16 H 4.962847 5.072998 4.946212 3.982369 2.662009 17 O 2.695606 2.770582 2.551590 2.274292 1.233469 18 C 1.515464 2.167994 2.164427 2.386989 3.662797 19 H 2.164122 2.513964 3.075294 2.658809 3.948500 20 H 2.147263 2.510439 2.496069 3.338211 4.500117 21 H 2.163743 3.077445 2.517720 2.655681 3.966333 22 O 3.251780 2.807494 3.938374 2.616236 2.095031 23 H 3.875725 3.366391 4.376428 3.292067 2.417006 6 7 8 9 10 6 C 0.000000 7 C 1.396167 0.000000 8 C 2.423415 1.390998 0.000000 9 C 2.805836 2.412956 1.392956 0.000000 10 C 2.422005 2.775902 2.405597 1.393208 0.000000 11 C 1.397541 2.403620 2.780184 2.415780 1.391378 12 H 2.147155 3.384380 3.861683 3.394451 2.146814 13 H 3.400766 3.860001 3.389867 2.150645 1.084129 14 H 3.889560 3.396403 2.153746 1.083726 2.153663 15 H 3.402024 2.146868 1.084100 2.151114 3.390332 16 H 2.138605 1.082559 2.152822 3.396741 3.858380 17 O 2.398513 2.841207 4.226634 5.046226 4.808265 18 C 4.742041 6.027488 7.140643 7.208546 6.172230 19 H 4.857057 6.210356 7.235843 7.164677 6.029399 20 H 5.708573 6.939538 8.113900 8.255415 7.250890 21 H 4.843500 6.125318 7.136076 7.097429 6.020534 22 O 2.654888 3.425301 4.510420 4.943573 4.450024 23 H 2.877560 3.252104 4.346508 5.009144 4.780524 11 12 13 14 15 11 C 0.000000 12 H 1.081500 0.000000 13 H 2.145964 2.468422 0.000000 14 H 3.398378 4.289955 2.481235 0.000000 15 H 3.864261 4.945760 4.288944 2.482559 0.000000 16 H 3.380390 4.272644 4.942439 4.294949 2.478986 17 O 3.651800 3.970716 5.757132 6.107091 4.875120 18 C 4.844002 4.116794 6.548765 8.219655 8.115380 19 H 4.752315 3.897587 6.292854 8.139813 8.253532 20 H 5.909645 5.205193 7.641162 9.279186 9.056116 21 H 4.783402 4.019933 6.311857 8.061514 8.123768 22 O 3.343440 3.435512 5.209011 5.946381 5.299981 23 H 3.810325 4.124144 5.642484 5.982363 4.976580 16 17 18 19 20 16 H 0.000000 17 O 2.514514 0.000000 18 C 6.299222 4.171214 0.000000 19 H 6.594569 4.664089 1.092125 0.000000 20 H 7.102802 4.798037 1.092525 1.769552 0.000000 21 H 6.483579 4.529750 1.092420 1.772084 1.768844 22 O 3.571204 2.682927 4.334281 4.175589 5.061310 23 H 3.157998 2.636631 5.110775 5.056675 5.775875 21 22 23 21 H 0.000000 22 O 4.998001 0.000000 23 H 5.770739 0.964641 0.000000 Stoichiometry C9H11O3(1-) Framework group C1[X(C9H11O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.927974 0.034386 -0.308741 2 1 0 3.180237 -0.670598 0.485926 3 1 0 3.083535 -0.463922 -1.268336 4 8 0 1.546474 0.394541 -0.174416 5 6 0 0.652270 -0.646601 -0.195537 6 6 0 -0.763442 -0.136699 -0.113976 7 6 0 -1.806356 -1.015963 -0.411481 8 6 0 -3.129644 -0.588549 -0.378296 9 6 0 -3.430230 0.734008 -0.060778 10 6 0 -2.394399 1.622479 0.219756 11 6 0 -1.071666 1.191771 0.191451 12 1 0 -0.272622 1.886046 0.413157 13 1 0 -2.617472 2.655844 0.460029 14 1 0 -4.460161 1.070392 -0.037326 15 1 0 -3.927188 -1.286647 -0.606013 16 1 0 -1.566243 -2.039969 -0.667787 17 8 0 0.926850 -1.719987 -0.737656 18 6 0 3.754453 1.300792 -0.209846 19 1 0 3.608833 1.791940 0.754678 20 1 0 4.814926 1.059146 -0.312873 21 1 0 3.488706 2.006480 -1.000265 22 8 0 0.760365 -1.055530 1.856351 23 1 0 0.364177 -1.934641 1.829277 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8399609 0.5498939 0.4884451 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13320 -19.07015 -19.01994 -10.28696 -10.20905 Alpha occ. eigenvalues -- -10.17836 -10.17269 -10.17241 -10.17183 -10.16939 Alpha occ. eigenvalues -- -10.16854 -10.15758 -1.07004 -0.98205 -0.86241 Alpha occ. eigenvalues -- -0.85563 -0.77065 -0.74785 -0.74445 -0.64900 Alpha occ. eigenvalues -- -0.60858 -0.59795 -0.55481 -0.52560 -0.47950 Alpha occ. eigenvalues -- -0.47572 -0.45618 -0.44239 -0.43568 -0.42092 Alpha occ. eigenvalues -- -0.41200 -0.39283 -0.38554 -0.37080 -0.35441 Alpha occ. eigenvalues -- -0.35217 -0.34792 -0.34529 -0.33285 -0.27733 Alpha occ. eigenvalues -- -0.26081 -0.25683 -0.25332 -0.21119 -0.20960 Alpha virt. eigenvalues -- -0.02804 -0.01272 0.00568 0.01783 0.02502 Alpha virt. eigenvalues -- 0.03436 0.03732 0.03901 0.05387 0.05834 Alpha virt. eigenvalues -- 0.06058 0.06315 0.06454 0.07684 0.07841 Alpha virt. eigenvalues -- 0.08794 0.09028 0.09337 0.10202 0.11866 Alpha virt. eigenvalues -- 0.12352 0.13065 0.13659 0.13964 0.14132 Alpha virt. eigenvalues -- 0.14391 0.14742 0.15559 0.16815 0.17133 Alpha virt. eigenvalues -- 0.17382 0.18105 0.18819 0.19100 0.19537 Alpha virt. eigenvalues -- 0.20090 0.20488 0.20978 0.21262 0.21471 Alpha virt. eigenvalues -- 0.21966 0.22512 0.23021 0.23666 0.23914 Alpha virt. eigenvalues -- 0.24295 0.24948 0.25910 0.26263 0.26747 Alpha virt. eigenvalues -- 0.27499 0.27878 0.28477 0.28738 0.29229 Alpha virt. eigenvalues -- 0.29503 0.30500 0.31282 0.31487 0.32121 Alpha virt. eigenvalues -- 0.33194 0.34399 0.34586 0.35475 0.36711 Alpha virt. eigenvalues -- 0.38416 0.39440 0.39826 0.41010 0.43476 Alpha virt. eigenvalues -- 0.44117 0.44481 0.46107 0.48861 0.49418 Alpha virt. eigenvalues -- 0.50410 0.50753 0.51564 0.51802 0.52878 Alpha virt. eigenvalues -- 0.53053 0.54008 0.54555 0.55324 0.56035 Alpha virt. eigenvalues -- 0.57398 0.58825 0.59884 0.60291 0.61364 Alpha virt. eigenvalues -- 0.62056 0.62631 0.63325 0.63781 0.64287 Alpha virt. eigenvalues -- 0.64584 0.65420 0.65964 0.67823 0.68034 Alpha virt. eigenvalues -- 0.69116 0.69882 0.71721 0.72414 0.72582 Alpha virt. eigenvalues -- 0.73916 0.75371 0.75546 0.76495 0.77290 Alpha virt. eigenvalues -- 0.78695 0.78874 0.80207 0.81575 0.82201 Alpha virt. eigenvalues -- 0.83594 0.84081 0.85137 0.85373 0.85806 Alpha virt. eigenvalues -- 0.87355 0.89072 0.89893 0.91610 0.93484 Alpha virt. eigenvalues -- 0.94754 0.95223 1.00412 1.01591 1.02984 Alpha virt. eigenvalues -- 1.03736 1.05676 1.07185 1.09437 1.10557 Alpha virt. eigenvalues -- 1.12068 1.13748 1.14245 1.17240 1.17954 Alpha virt. eigenvalues -- 1.18704 1.19520 1.19732 1.21348 1.22310 Alpha virt. eigenvalues -- 1.23744 1.25600 1.25900 1.26807 1.27340 Alpha virt. eigenvalues -- 1.28782 1.29780 1.32178 1.32389 1.33730 Alpha virt. eigenvalues -- 1.34790 1.34946 1.35495 1.36566 1.38393 Alpha virt. eigenvalues -- 1.39093 1.43196 1.45188 1.46352 1.48812 Alpha virt. eigenvalues -- 1.49167 1.49993 1.51396 1.52672 1.55549 Alpha virt. eigenvalues -- 1.56509 1.57723 1.60757 1.61111 1.63547 Alpha virt. eigenvalues -- 1.65119 1.66546 1.68586 1.72368 1.73084 Alpha virt. eigenvalues -- 1.73830 1.75882 1.77279 1.79133 1.79685 Alpha virt. eigenvalues -- 1.81233 1.83895 1.85258 1.89845 1.91364 Alpha virt. eigenvalues -- 1.94074 1.96375 1.99250 2.01765 2.05163 Alpha virt. eigenvalues -- 2.08137 2.11337 2.12851 2.15677 2.16194 Alpha virt. eigenvalues -- 2.18716 2.19217 2.22031 2.23527 2.23758 Alpha virt. eigenvalues -- 2.25683 2.29948 2.31632 2.34361 2.35181 Alpha virt. eigenvalues -- 2.36671 2.39942 2.41339 2.42424 2.48932 Alpha virt. eigenvalues -- 2.52421 2.53787 2.58174 2.60384 2.63104 Alpha virt. eigenvalues -- 2.66456 2.67285 2.67793 2.68033 2.68514 Alpha virt. eigenvalues -- 2.71379 2.72849 2.74788 2.76036 2.77230 Alpha virt. eigenvalues -- 2.78430 2.81626 2.83151 2.84548 2.84682 Alpha virt. eigenvalues -- 2.87192 2.88761 2.90549 2.92709 2.98902 Alpha virt. eigenvalues -- 3.03042 3.05236 3.10023 3.10860 3.11906 Alpha virt. eigenvalues -- 3.14367 3.16337 3.19080 3.19963 3.21591 Alpha virt. eigenvalues -- 3.25514 3.27294 3.28924 3.30221 3.31078 Alpha virt. eigenvalues -- 3.31639 3.32289 3.34098 3.35604 3.38407 Alpha virt. eigenvalues -- 3.39874 3.41619 3.43719 3.44995 3.46278 Alpha virt. eigenvalues -- 3.47158 3.48480 3.49486 3.51062 3.52878 Alpha virt. eigenvalues -- 3.55486 3.56488 3.57929 3.59110 3.60141 Alpha virt. eigenvalues -- 3.61217 3.62989 3.65012 3.66644 3.67757 Alpha virt. eigenvalues -- 3.68305 3.73601 3.74631 3.76580 3.77851 Alpha virt. eigenvalues -- 3.79362 3.83716 3.88454 3.89642 3.92177 Alpha virt. eigenvalues -- 3.94001 3.96021 3.96755 3.98813 4.02860 Alpha virt. eigenvalues -- 4.10012 4.12351 4.15023 4.21180 4.22241 Alpha virt. eigenvalues -- 4.24478 4.25123 4.51324 4.54131 4.56714 Alpha virt. eigenvalues -- 4.65454 4.83609 4.88274 5.10088 5.15721 Alpha virt. eigenvalues -- 5.17724 5.26956 5.31008 5.35585 5.46773 Alpha virt. eigenvalues -- 5.73626 5.81644 6.12113 6.84418 6.90221 Alpha virt. eigenvalues -- 6.94195 6.97970 6.99051 7.00447 7.07168 Alpha virt. eigenvalues -- 7.08654 7.12529 7.17795 7.27081 7.28766 Alpha virt. eigenvalues -- 7.34446 7.49687 7.60856 23.69236 23.94301 Alpha virt. eigenvalues -- 23.97260 24.01008 24.04656 24.07953 24.14207 Alpha virt. eigenvalues -- 24.14925 24.24296 50.02197 50.08247 50.09502 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.208741 0.467106 0.386368 0.098917 -0.180691 -0.088812 2 H 0.467106 0.573923 -0.048891 -0.042438 -0.054337 0.020593 3 H 0.386368 -0.048891 0.607018 -0.052668 0.036516 -0.000530 4 O 0.098917 -0.042438 -0.052668 8.638746 0.063725 -0.280951 5 C -0.180691 -0.054337 0.036516 0.063725 7.477272 -2.484996 6 C -0.088812 0.020593 -0.000530 -0.280951 -2.484996 15.268394 7 C 0.056015 0.009320 -0.008818 -0.318183 2.626433 -3.479577 8 C -0.011422 -0.000020 -0.000887 0.007953 -0.623576 0.925908 9 C -0.005293 -0.000041 0.000025 0.010970 0.040651 -1.004758 10 C -0.002754 -0.000625 -0.001369 0.109956 -0.290227 -0.947671 11 C -0.109652 -0.019188 0.004396 0.454970 -1.451563 -2.571822 12 H 0.000539 0.000039 -0.000054 0.003999 -0.016397 -0.078740 13 H 0.000066 -0.000000 0.000000 0.000028 0.000730 0.031751 14 H 0.000019 -0.000000 0.000000 0.000007 -0.000295 -0.004773 15 H -0.000018 0.000000 0.000000 0.000028 0.002686 0.012676 16 H 0.001040 0.000002 0.000037 0.000300 0.018893 -0.121501 17 O 0.000231 0.008616 -0.013424 -0.085283 0.428040 -0.058412 18 C 0.060727 -0.040361 -0.018096 -0.068708 0.142220 -0.030828 19 H -0.052027 -0.007968 0.007819 -0.000213 0.006057 -0.004220 20 H -0.052230 -0.003548 -0.003463 0.010382 0.001032 -0.000062 21 H -0.030468 0.006925 -0.008336 0.000584 -0.013524 0.004091 22 O 0.016539 0.009355 -0.000659 -0.118772 -0.047908 0.004499 23 H -0.001337 -0.000394 0.000154 0.011854 0.059809 -0.027657 7 8 9 10 11 12 1 C 0.056015 -0.011422 -0.005293 -0.002754 -0.109652 0.000539 2 H 0.009320 -0.000020 -0.000041 -0.000625 -0.019188 0.000039 3 H -0.008818 -0.000887 0.000025 -0.001369 0.004396 -0.000054 4 O -0.318183 0.007953 0.010970 0.109956 0.454970 0.003999 5 C 2.626433 -0.623576 0.040651 -0.290227 -1.451563 -0.016397 6 C -3.479577 0.925908 -1.004758 -0.947671 -2.571822 -0.078740 7 C 21.845871 -2.943970 0.496957 -2.376523 -9.846376 0.020068 8 C -2.943970 6.803919 0.141224 0.764706 0.873627 -0.011195 9 C 0.496957 0.141224 5.500094 0.214207 0.375092 0.032113 10 C -2.376523 0.764706 0.214207 7.679327 0.701384 -0.078127 11 C -9.846376 0.873627 0.375092 0.701384 17.414395 0.464757 12 H 0.020068 -0.011195 0.032113 -0.078127 0.464757 0.557068 13 H -0.004641 0.025133 -0.086364 0.452430 -0.079194 -0.005452 14 H 0.023989 -0.077567 0.455374 -0.073645 0.018403 -0.000364 15 H -0.049470 0.443474 -0.081020 0.024394 -0.012809 0.000096 16 H 0.472517 -0.076369 0.034997 -0.015953 0.020931 -0.000375 17 O -0.003666 -0.017044 -0.001035 -0.002336 -0.066585 0.000075 18 C 0.078296 -0.007526 0.002943 -0.022294 -0.097391 0.000031 19 H -0.002686 0.000114 0.000004 -0.000073 0.007474 0.000067 20 H -0.000203 0.000013 -0.000021 0.000169 -0.000313 -0.000017 21 H 0.000632 -0.000072 0.000102 -0.000086 -0.000914 0.000055 22 O -0.607331 0.073486 -0.007878 0.134524 0.452367 0.001469 23 H -0.066128 -0.012117 0.000535 0.001449 0.058219 0.000029 13 14 15 16 17 18 1 C 0.000066 0.000019 -0.000018 0.001040 0.000231 0.060727 2 H -0.000000 -0.000000 0.000000 0.000002 0.008616 -0.040361 3 H 0.000000 0.000000 0.000000 0.000037 -0.013424 -0.018096 4 O 0.000028 0.000007 0.000028 0.000300 -0.085283 -0.068708 5 C 0.000730 -0.000295 0.002686 0.018893 0.428040 0.142220 6 C 0.031751 -0.004773 0.012676 -0.121501 -0.058412 -0.030828 7 C -0.004641 0.023989 -0.049470 0.472517 -0.003666 0.078296 8 C 0.025133 -0.077567 0.443474 -0.076369 -0.017044 -0.007526 9 C -0.086364 0.455374 -0.081020 0.034997 -0.001035 0.002943 10 C 0.452430 -0.073645 0.024394 -0.015953 -0.002336 -0.022294 11 C -0.079194 0.018403 -0.012809 0.020931 -0.066585 -0.097391 12 H -0.005452 -0.000364 0.000096 -0.000375 0.000075 0.000031 13 H 0.570311 -0.005207 -0.000379 0.000101 0.000041 -0.000051 14 H -0.005207 0.568497 -0.005237 -0.000358 -0.000003 -0.000004 15 H -0.000379 -0.005237 0.570016 -0.005574 0.000111 0.000005 16 H 0.000101 -0.000358 -0.005574 0.556352 0.007645 -0.000030 17 O 0.000041 -0.000003 0.000111 0.007645 8.518441 0.006535 18 C -0.000051 -0.000004 0.000005 -0.000030 0.006535 5.308075 19 H 0.000000 0.000000 -0.000000 0.000000 -0.000647 0.422265 20 H -0.000000 0.000000 -0.000000 -0.000000 0.000499 0.420655 21 H -0.000000 0.000000 -0.000000 0.000000 0.000198 0.416691 22 O -0.000103 0.000001 -0.000012 -0.000916 -0.031927 -0.013266 23 H 0.000003 0.000000 -0.000003 0.000160 -0.017079 0.000022 19 20 21 22 23 1 C -0.052027 -0.052230 -0.030468 0.016539 -0.001337 2 H -0.007968 -0.003548 0.006925 0.009355 -0.000394 3 H 0.007819 -0.003463 -0.008336 -0.000659 0.000154 4 O -0.000213 0.010382 0.000584 -0.118772 0.011854 5 C 0.006057 0.001032 -0.013524 -0.047908 0.059809 6 C -0.004220 -0.000062 0.004091 0.004499 -0.027657 7 C -0.002686 -0.000203 0.000632 -0.607331 -0.066128 8 C 0.000114 0.000013 -0.000072 0.073486 -0.012117 9 C 0.000004 -0.000021 0.000102 -0.007878 0.000535 10 C -0.000073 0.000169 -0.000086 0.134524 0.001449 11 C 0.007474 -0.000313 -0.000914 0.452367 0.058219 12 H 0.000067 -0.000017 0.000055 0.001469 0.000029 13 H 0.000000 -0.000000 -0.000000 -0.000103 0.000003 14 H 0.000000 0.000000 0.000000 0.000001 0.000000 15 H -0.000000 -0.000000 -0.000000 -0.000012 -0.000003 16 H 0.000000 -0.000000 0.000000 -0.000916 0.000160 17 O -0.000647 0.000499 0.000198 -0.031927 -0.017079 18 C 0.422265 0.420655 0.416691 -0.013266 0.000022 19 H 0.564306 -0.027179 -0.034561 0.000079 0.000018 20 H -0.027179 0.550953 -0.027213 0.000037 -0.000001 21 H -0.034561 -0.027213 0.562451 -0.000019 0.000004 22 O 0.000079 0.000037 -0.000019 8.823860 0.229389 23 H 0.000018 -0.000001 0.000004 0.229389 0.536670 Mulliken charges: 1 1 C 0.238396 2 H 0.121932 3 H 0.114864 4 O -0.445205 5 C 0.259449 6 C 0.917397 7 C 0.077475 8 C -0.277792 9 C -0.118878 10 C -0.270863 11 C -0.590209 12 H 0.110315 13 H 0.100797 14 H 0.101161 15 H 0.101037 16 H 0.108101 17 O -0.672992 18 C -0.559909 19 H 0.121368 20 H 0.130510 21 H 0.123461 22 O -0.916814 23 H 0.226400 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.475192 4 O -0.445205 5 C 0.259449 6 C 0.917397 7 C 0.185576 8 C -0.176755 9 C -0.017718 10 C -0.170066 11 C -0.479894 17 O -0.672992 18 C -0.184571 22 O -0.690414 Electronic spatial extent (au): = 2439.5751 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.4425 Y= 5.2711 Z= -4.7667 Tot= 7.8966 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.7130 YY= -79.7818 ZZ= -93.7903 XY= 6.6542 XZ= -4.5592 YZ= 3.0533 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.7154 YY= 1.6466 ZZ= -12.3619 XY= 6.6542 XZ= -4.5592 YZ= 3.0533 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.5540 YYY= 13.1410 ZZZ= -34.6359 XYY= -15.4656 XXY= 7.5660 XXZ= -10.2912 XZZ= -1.2384 YZZ= 12.6279 YYZ= 6.2510 XYZ= -0.8425 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2262.8034 YYYY= -629.7836 ZZZZ= -399.6317 XXXY= 1.1836 XXXZ= -7.9033 YYYX= 13.4042 YYYZ= -6.2300 ZZZX= -36.3431 ZZZY= 25.5026 XXYY= -511.0891 XXZZ= -501.1578 YYZZ= -171.0691 XXYZ= 17.8418 YYXZ= -2.8259 ZZXY= 23.1353 N-N= 6.894716510956D+02 E-N=-2.739598154279D+03 KE= 5.731873374467D+02 B after Tr= -0.016414 -0.045678 0.039586 Rot= 0.999988 -0.002847 0.003883 0.000753 Ang= -0.56 deg. Final structure in terms of initial Z-matrix: C H,1,B1 H,1,B2,2,A1 O,1,B3,2,A2,3,D1,0 C,4,B4,1,A3,3,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 C,8,B8,7,A7,6,D6,0 C,9,B9,8,A8,7,D7,0 C,6,B10,5,A9,7,D8,0 H,11,B11,6,A10,10,D9,0 H,10,B12,9,A11,11,D10,0 H,9,B13,8,A12,10,D11,0 H,8,B14,7,A13,9,D12,0 H,7,B15,6,A14,8,D13,0 O,5,B16,4,A15,6,D14,0 C,1,B17,2,A16,3,D15,0 H,18,B18,1,A17,17,D16,0 H,18,B19,1,A18,19,D17,0 H,18,B20,1,A19,19,D18,0 O,5,B21,2,A20,3,D19,0 H,22,B22,21,A21,20,D20,0 Variables: B1=1.09184942 B2=1.09239737 B3=1.43397915 B4=1.37259731 B5=1.50694774 B6=1.39616727 B7=1.3909976 B8=1.39295599 B9=1.39320769 B10=1.39754108 B11=1.08150042 B12=1.08412888 B13=1.08372592 B14=1.08409975 B15=1.08255899 B16=1.23346933 B17=1.51546408 B18=1.09212546 B19=1.09252455 B20=1.09241969 B21=2.09503106 B22=0.96464135 A1=108.17392135 A2=108.45606998 A3=115.82841692 A4=110.76501106 A5=118.49827121 A6=120.79903313 A7=120.16332333 A8=119.40293194 A9=122.72902751 A10=119.47760904 A11=119.96699174 A12=120.31278826 A13=119.80087877 A14=118.71644096 A15=121.45425515 A16=111.4732848 A17=111.14471741 A18=109.77820685 A19=111.09636017 A20=72.15082703 A21=140.03933454 D1=118.69900584 D2=60.92461126 D3=-151.15352562 D4=166.32412128 D5=-178.66224244 D6=0.7420384 D7=0.13040443 D8=-177.2244671 D9=179.61272219 D10=179.89642814 D11=179.67291022 D12=179.64768183 D13=-179.90661508 D14=153.26508487 D15=-122.49774299 D16=87.4499063 D17=119.65483344 D18=-120.82617357 D19=175.22904692 D20=-84.47580894 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\FTS\RB3LYP\6-311+G(2d,p)\C9H11O3(1-)\BESSELMAN\29 -Dec-2020\0\\#N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,calcFC) SCRF=( PCM,Solvent=Water) Geom=Connectivity FREQ\\C9H11O3(-1) ethy benzoate s aponification TS2 syn in water\\-1,1\C,0.0035537118,0.0289459001,-0.01 17012968\H,0.0282833321,0.0207311889,1.0798371247\H,1.033432363,0.0408 170442,-0.3757631759\O,-0.6492327332,-1.1665418526,-0.4600037692\C,-0. 0956140685,-2.3470126681,-0.0310301022\C,-0.8269456508,-3.5254090369,- 0.6204599983\C,-0.2364007986,-4.7875116029,-0.5330703637\C,-0.85629629 29,-5.9036759011,-1.0851402564\C,-2.073688961,-5.7714292145,-1.7490621 642\C,-2.6609916128,-4.5126350347,-1.8564887085\C,-2.0421464461,-3.398 1800949,-1.2988558163\H,-2.5050560416,-2.4244169375,-1.3833731044\H,-3 .6043369474,-4.3979462195,-2.3782946968\H,-2.5572126026,-6.6388959597, -2.1828457676\H,-0.3863216882,-6.8770927696,-1.0023408243\H,0.71482141 09,-4.8826491543,-0.0250751675\O,1.0894627964,-2.4180234401,0.30362924 67\C,-0.7769414959,1.2156856613,-0.5400074179\H,-1.8028258339,1.210796 5963,-0.1654737811\H,-0.3006006545,2.1445571815,-0.2176613346\H,-0.808 0128629,1.2112533405,-1.631976149\O,-1.1538197234,-2.4289747637,1.7752 473243\H,-0.6003101693,-3.0857956033,2.2142763536\\Version=ES64L-G16Re vC.01\State=1-A\HF=-575.553927\RMSD=4.482e-09\RMSF=4.189e-06\Dipole=-0 .5182127,-0.567374,-3.0102529\Quadrupole=-1.4996191,10.3964831,-8.8968 64,-0.0079485,3.7404574,-2.664576\PG=C01 [X(C9H11O3)]\\@ The archive entry for this job was punched. I FIND THAT THE THREE TRULY GREAT TIMES FOR THINKING THOUGHTS ARE WHEN I AM STANDING IN THE SHOWER, SITTING ON THE JOHN, OR WALKING. -- COLIN FLETCHER Job cpu time: 0 days 12 hours 35 minutes 31.9 seconds. Elapsed time: 0 days 1 hours 3 minutes 15.4 seconds. File lengths (MBytes): RWF= 358 Int= 0 D2E= 0 Chk= 19 Scr= 1 Normal termination of Gaussian 16 at Tue Dec 29 15:25:06 2020. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/556511/Gau-30663.chk" --------------------------------------------------------- C9H11O3(-1) ethy benzoate saponification TS2 syn in water --------------------------------------------------------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0035537118,0.0289459001,-0.0117012968 H,0,0.0282833321,0.0207311889,1.0798371247 H,0,1.033432363,0.0408170442,-0.3757631759 O,0,-0.6492327332,-1.1665418526,-0.4600037692 C,0,-0.0956140685,-2.3470126681,-0.0310301022 C,0,-0.8269456508,-3.5254090369,-0.6204599983 C,0,-0.2364007986,-4.7875116029,-0.5330703637 C,0,-0.8562962929,-5.9036759011,-1.0851402564 C,0,-2.073688961,-5.7714292145,-1.7490621642 C,0,-2.6609916128,-4.5126350347,-1.8564887085 C,0,-2.0421464461,-3.3981800949,-1.2988558163 H,0,-2.5050560416,-2.4244169375,-1.3833731044 H,0,-3.6043369474,-4.3979462195,-2.3782946968 H,0,-2.5572126026,-6.6388959597,-2.1828457676 H,0,-0.3863216882,-6.8770927696,-1.0023408243 H,0,0.7148214109,-4.8826491543,-0.0250751675 O,0,1.0894627964,-2.4180234401,0.3036292467 C,0,-0.7769414959,1.2156856613,-0.5400074179 H,0,-1.8028258339,1.2107965963,-0.1654737811 H,0,-0.3006006545,2.1445571815,-0.2176613346 H,0,-0.8080128629,1.2112533405,-1.631976149 O,0,-1.1538197234,-2.4289747637,1.7752473243 H,0,-0.6003101693,-3.0857956033,2.2142763536 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0918 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0924 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.434 calculate D2E/DX2 analytically ! ! R4 R(1,18) 1.5155 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.3726 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.5069 calculate D2E/DX2 analytically ! ! R7 R(5,17) 1.2335 calculate D2E/DX2 analytically ! ! R8 R(5,22) 2.095 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.3962 calculate D2E/DX2 analytically ! ! R10 R(6,11) 1.3975 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.391 calculate D2E/DX2 analytically ! ! R12 R(7,16) 1.0826 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.393 calculate D2E/DX2 analytically ! ! R14 R(8,15) 1.0841 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.3932 calculate D2E/DX2 analytically ! ! R16 R(9,14) 1.0837 calculate D2E/DX2 analytically ! ! R17 R(10,11) 1.3914 calculate D2E/DX2 analytically ! ! R18 R(10,13) 1.0841 calculate D2E/DX2 analytically ! ! R19 R(11,12) 1.0815 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.0921 calculate D2E/DX2 analytically ! ! R21 R(18,20) 1.0925 calculate D2E/DX2 analytically ! ! R22 R(18,21) 1.0924 calculate D2E/DX2 analytically ! ! R23 R(22,23) 0.9646 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.1739 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.4561 calculate D2E/DX2 analytically ! ! A3 A(2,1,18) 111.4733 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.5145 calculate D2E/DX2 analytically ! ! A5 A(3,1,18) 111.1527 calculate D2E/DX2 analytically ! ! A6 A(4,1,18) 108.0238 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 115.8284 calculate D2E/DX2 analytically ! ! A8 A(4,5,6) 110.765 calculate D2E/DX2 analytically ! ! A9 A(4,5,17) 121.4543 calculate D2E/DX2 analytically ! ! A10 A(4,5,22) 95.703 calculate D2E/DX2 analytically ! ! A11 A(6,5,17) 121.828 calculate D2E/DX2 analytically ! ! A12 A(6,5,22) 93.5264 calculate D2E/DX2 analytically ! ! A13 A(17,5,22) 104.425 calculate D2E/DX2 analytically ! ! A14 A(5,6,7) 118.4983 calculate D2E/DX2 analytically ! ! A15 A(5,6,11) 122.729 calculate D2E/DX2 analytically ! ! A16 A(7,6,11) 118.716 calculate D2E/DX2 analytically ! ! A17 A(6,7,8) 120.799 calculate D2E/DX2 analytically ! ! A18 A(6,7,16) 118.7164 calculate D2E/DX2 analytically ! ! A19 A(8,7,16) 120.4845 calculate D2E/DX2 analytically ! ! A20 A(7,8,9) 120.1633 calculate D2E/DX2 analytically ! ! A21 A(7,8,15) 119.8009 calculate D2E/DX2 analytically ! ! A22 A(9,8,15) 120.0349 calculate D2E/DX2 analytically ! ! A23 A(8,9,10) 119.4029 calculate D2E/DX2 analytically ! ! A24 A(8,9,14) 120.3128 calculate D2E/DX2 analytically ! ! A25 A(10,9,14) 120.2835 calculate D2E/DX2 analytically ! ! A26 A(9,10,11) 120.3513 calculate D2E/DX2 analytically ! ! A27 A(9,10,13) 119.967 calculate D2E/DX2 analytically ! ! A28 A(11,10,13) 119.6816 calculate D2E/DX2 analytically ! ! A29 A(6,11,10) 120.5552 calculate D2E/DX2 analytically ! ! A30 A(6,11,12) 119.4776 calculate D2E/DX2 analytically ! ! A31 A(10,11,12) 119.9661 calculate D2E/DX2 analytically ! ! A32 A(1,18,19) 111.1447 calculate D2E/DX2 analytically ! ! A33 A(1,18,20) 109.7782 calculate D2E/DX2 analytically ! ! A34 A(1,18,21) 111.0964 calculate D2E/DX2 analytically ! ! A35 A(19,18,20) 108.1905 calculate D2E/DX2 analytically ! ! A36 A(19,18,21) 108.425 calculate D2E/DX2 analytically ! ! A37 A(20,18,21) 108.106 calculate D2E/DX2 analytically ! ! A38 A(5,22,23) 97.4236 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -56.9237 calculate D2E/DX2 analytically ! ! D2 D(3,1,4,5) 60.9246 calculate D2E/DX2 analytically ! ! D3 D(18,1,4,5) -177.8827 calculate D2E/DX2 analytically ! ! D4 D(2,1,18,19) -58.4879 calculate D2E/DX2 analytically ! ! D5 D(2,1,18,20) 61.1669 calculate D2E/DX2 analytically ! ! D6 D(2,1,18,21) -179.3141 calculate D2E/DX2 analytically ! ! D7 D(3,1,18,19) -179.2575 calculate D2E/DX2 analytically ! ! D8 D(3,1,18,20) -59.6027 calculate D2E/DX2 analytically ! ! D9 D(3,1,18,21) 59.9163 calculate D2E/DX2 analytically ! ! D10 D(4,1,18,19) 60.5731 calculate D2E/DX2 analytically ! ! D11 D(4,1,18,20) -179.7721 calculate D2E/DX2 analytically ! ! D12 D(4,1,18,21) -60.2531 calculate D2E/DX2 analytically ! ! D13 D(1,4,5,6) -177.2501 calculate D2E/DX2 analytically ! ! D14 D(1,4,5,17) -23.985 calculate D2E/DX2 analytically ! ! D15 D(1,4,5,22) 86.7817 calculate D2E/DX2 analytically ! ! D16 D(4,5,6,7) 166.3241 calculate D2E/DX2 analytically ! ! D17 D(4,5,6,11) -10.9003 calculate D2E/DX2 analytically ! ! D18 D(17,5,6,7) 13.1753 calculate D2E/DX2 analytically ! ! D19 D(17,5,6,11) -164.0491 calculate D2E/DX2 analytically ! ! D20 D(22,5,6,7) -96.2153 calculate D2E/DX2 analytically ! ! D21 D(22,5,6,11) 86.5602 calculate D2E/DX2 analytically ! ! D22 D(4,5,22,23) -163.5706 calculate D2E/DX2 analytically ! ! D23 D(6,5,22,23) 85.1368 calculate D2E/DX2 analytically ! ! D24 D(17,5,22,23) -39.0174 calculate D2E/DX2 analytically ! ! D25 D(5,6,7,8) -178.6622 calculate D2E/DX2 analytically ! ! D26 D(5,6,7,16) 1.4311 calculate D2E/DX2 analytically ! ! D27 D(11,6,7,8) -1.3245 calculate D2E/DX2 analytically ! ! D28 D(11,6,7,16) 178.7689 calculate D2E/DX2 analytically ! ! D29 D(5,6,11,10) 178.2738 calculate D2E/DX2 analytically ! ! D30 D(5,6,11,12) -2.1135 calculate D2E/DX2 analytically ! ! D31 D(7,6,11,10) 1.0551 calculate D2E/DX2 analytically ! ! D32 D(7,6,11,12) -179.3322 calculate D2E/DX2 analytically ! ! D33 D(6,7,8,9) 0.742 calculate D2E/DX2 analytically ! ! D34 D(6,7,8,15) -179.6103 calculate D2E/DX2 analytically ! ! D35 D(16,7,8,9) -179.353 calculate D2E/DX2 analytically ! ! D36 D(16,7,8,15) 0.2947 calculate D2E/DX2 analytically ! ! D37 D(7,8,9,10) 0.1304 calculate D2E/DX2 analytically ! ! D38 D(7,8,9,14) 179.8033 calculate D2E/DX2 analytically ! ! D39 D(15,8,9,10) -179.5164 calculate D2E/DX2 analytically ! ! D40 D(15,8,9,14) 0.1565 calculate D2E/DX2 analytically ! ! D41 D(8,9,10,11) -0.3959 calculate D2E/DX2 analytically ! ! D42 D(8,9,10,13) 179.5005 calculate D2E/DX2 analytically ! ! D43 D(14,9,10,11) 179.9311 calculate D2E/DX2 analytically ! ! D44 D(14,9,10,13) -0.1725 calculate D2E/DX2 analytically ! ! D45 D(9,10,11,6) -0.2053 calculate D2E/DX2 analytically ! ! D46 D(9,10,11,12) -179.8161 calculate D2E/DX2 analytically ! ! D47 D(13,10,11,6) 179.898 calculate D2E/DX2 analytically ! ! D48 D(13,10,11,12) 0.2871 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003554 0.028946 -0.011701 2 1 0 0.028283 0.020731 1.079837 3 1 0 1.033432 0.040817 -0.375763 4 8 0 -0.649233 -1.166542 -0.460004 5 6 0 -0.095614 -2.347013 -0.031030 6 6 0 -0.826946 -3.525409 -0.620460 7 6 0 -0.236401 -4.787512 -0.533070 8 6 0 -0.856296 -5.903676 -1.085140 9 6 0 -2.073689 -5.771429 -1.749062 10 6 0 -2.660992 -4.512635 -1.856489 11 6 0 -2.042146 -3.398180 -1.298856 12 1 0 -2.505056 -2.424417 -1.383373 13 1 0 -3.604337 -4.397946 -2.378295 14 1 0 -2.557213 -6.638896 -2.182846 15 1 0 -0.386322 -6.877093 -1.002341 16 1 0 0.714821 -4.882649 -0.025075 17 8 0 1.089463 -2.418023 0.303629 18 6 0 -0.776941 1.215686 -0.540007 19 1 0 -1.802826 1.210797 -0.165474 20 1 0 -0.300601 2.144557 -0.217661 21 1 0 -0.808013 1.211253 -1.631976 22 8 0 -1.153820 -2.428975 1.775247 23 1 0 -0.600310 -3.085796 2.214276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091849 0.000000 3 H 1.092397 1.769039 0.000000 4 O 1.433979 2.059067 2.072721 0.000000 5 C 2.378106 2.618318 2.663704 1.372597 0.000000 6 C 3.700507 4.024616 4.029746 2.370988 1.506948 7 C 4.850533 5.078457 4.994995 3.645160 2.495576 8 C 6.089960 6.369318 6.277841 4.782689 3.786772 9 C 6.401384 6.780124 6.732188 4.989563 4.311733 10 C 5.579337 6.033707 6.047747 4.146527 3.821437 11 C 4.193668 4.651216 4.705102 2.761176 2.549769 12 H 3.767439 4.296971 4.428720 2.424653 2.764097 13 H 6.181829 6.684259 6.724705 4.780633 4.693305 14 H 7.465354 7.853695 7.795951 6.046092 5.395372 15 H 6.987613 7.217156 7.089836 5.742268 4.642153 16 H 4.962847 5.072998 4.946212 3.982369 2.662009 17 O 2.695606 2.770582 2.551590 2.274292 1.233469 18 C 1.515464 2.167994 2.164427 2.386989 3.662797 19 H 2.164122 2.513964 3.075294 2.658809 3.948500 20 H 2.147263 2.510439 2.496069 3.338211 4.500117 21 H 2.163743 3.077445 2.517720 2.655681 3.966333 22 O 3.251780 2.807494 3.938374 2.616236 2.095031 23 H 3.875725 3.366391 4.376428 3.292067 2.417006 6 7 8 9 10 6 C 0.000000 7 C 1.396167 0.000000 8 C 2.423415 1.390998 0.000000 9 C 2.805836 2.412956 1.392956 0.000000 10 C 2.422005 2.775902 2.405597 1.393208 0.000000 11 C 1.397541 2.403620 2.780184 2.415780 1.391378 12 H 2.147155 3.384380 3.861683 3.394451 2.146814 13 H 3.400766 3.860001 3.389867 2.150645 1.084129 14 H 3.889560 3.396403 2.153746 1.083726 2.153663 15 H 3.402024 2.146868 1.084100 2.151114 3.390332 16 H 2.138605 1.082559 2.152822 3.396741 3.858380 17 O 2.398513 2.841207 4.226634 5.046226 4.808265 18 C 4.742041 6.027488 7.140643 7.208546 6.172230 19 H 4.857057 6.210356 7.235843 7.164677 6.029399 20 H 5.708573 6.939538 8.113900 8.255415 7.250890 21 H 4.843500 6.125318 7.136076 7.097429 6.020534 22 O 2.654888 3.425301 4.510420 4.943573 4.450024 23 H 2.877560 3.252104 4.346508 5.009144 4.780524 11 12 13 14 15 11 C 0.000000 12 H 1.081500 0.000000 13 H 2.145964 2.468422 0.000000 14 H 3.398378 4.289955 2.481235 0.000000 15 H 3.864261 4.945760 4.288944 2.482559 0.000000 16 H 3.380390 4.272644 4.942439 4.294949 2.478986 17 O 3.651800 3.970716 5.757132 6.107091 4.875120 18 C 4.844002 4.116794 6.548765 8.219655 8.115380 19 H 4.752315 3.897587 6.292854 8.139813 8.253532 20 H 5.909645 5.205193 7.641162 9.279186 9.056116 21 H 4.783402 4.019933 6.311857 8.061514 8.123768 22 O 3.343440 3.435512 5.209011 5.946381 5.299981 23 H 3.810325 4.124144 5.642484 5.982363 4.976580 16 17 18 19 20 16 H 0.000000 17 O 2.514514 0.000000 18 C 6.299222 4.171214 0.000000 19 H 6.594569 4.664089 1.092125 0.000000 20 H 7.102802 4.798037 1.092525 1.769552 0.000000 21 H 6.483579 4.529750 1.092420 1.772084 1.768844 22 O 3.571204 2.682927 4.334281 4.175589 5.061310 23 H 3.157998 2.636631 5.110775 5.056675 5.775875 21 22 23 21 H 0.000000 22 O 4.998001 0.000000 23 H 5.770739 0.964641 0.000000 Stoichiometry C9H11O3(1-) Framework group C1[X(C9H11O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.927974 0.034386 -0.308741 2 1 0 3.180237 -0.670598 0.485926 3 1 0 3.083535 -0.463922 -1.268336 4 8 0 1.546474 0.394541 -0.174416 5 6 0 0.652270 -0.646601 -0.195537 6 6 0 -0.763442 -0.136699 -0.113976 7 6 0 -1.806356 -1.015963 -0.411481 8 6 0 -3.129644 -0.588549 -0.378296 9 6 0 -3.430230 0.734008 -0.060778 10 6 0 -2.394399 1.622479 0.219756 11 6 0 -1.071666 1.191771 0.191451 12 1 0 -0.272622 1.886046 0.413157 13 1 0 -2.617472 2.655844 0.460029 14 1 0 -4.460161 1.070392 -0.037326 15 1 0 -3.927188 -1.286647 -0.606013 16 1 0 -1.566243 -2.039969 -0.667787 17 8 0 0.926850 -1.719987 -0.737656 18 6 0 3.754453 1.300792 -0.209846 19 1 0 3.608833 1.791940 0.754678 20 1 0 4.814926 1.059146 -0.312873 21 1 0 3.488706 2.006480 -1.000265 22 8 0 0.760365 -1.055530 1.856351 23 1 0 0.364177 -1.934641 1.829277 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8399609 0.5498939 0.4884451 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 414 symmetry adapted cartesian basis functions of A symmetry. There are 390 symmetry adapted basis functions of A symmetry. 390 basis functions, 592 primitive gaussians, 414 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 689.4716510956 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 390 RedAO= T EigKep= 1.54D-06 NBF= 390 NBsUse= 390 1.00D-06 EigRej= -1.00D+00 NBFU= 390 Initial guess from the checkpoint file: "/scratch/webmo-13362/556511/Gau-30663.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. Inv3: Mode=1 IEnd= 10648368. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 430. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 1882 231. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 430. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1572 664. Error on total polarization charges = 0.02277 SCF Done: E(RB3LYP) = -575.553927037 A.U. after 1 cycles NFock= 1 Conv=0.29D-08 -V/T= 2.0041 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 390 NBasis= 390 NAE= 45 NBE= 45 NFC= 0 NFV= 0 NROrb= 390 NOA= 45 NOB= 45 NVA= 345 NVB= 345 **** Warning!!: The largest alpha MO coefficient is 0.15729235D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 2.16D-14 1.39D-09 XBig12= 1.62D+02 5.74D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 2.16D-14 1.39D-09 XBig12= 3.05D+01 1.26D+00. 69 vectors produced by pass 2 Test12= 2.16D-14 1.39D-09 XBig12= 3.61D-01 7.34D-02. 69 vectors produced by pass 3 Test12= 2.16D-14 1.39D-09 XBig12= 1.89D-03 3.78D-03. 69 vectors produced by pass 4 Test12= 2.16D-14 1.39D-09 XBig12= 5.09D-06 2.06D-04. 63 vectors produced by pass 5 Test12= 2.16D-14 1.39D-09 XBig12= 8.96D-09 8.25D-06. 23 vectors produced by pass 6 Test12= 2.16D-14 1.39D-09 XBig12= 1.33D-11 3.29D-07. 3 vectors produced by pass 7 Test12= 2.16D-14 1.39D-09 XBig12= 2.05D-14 1.56D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 434 with 72 vectors. Isotropic polarizability for W= 0.000000 183.52 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13320 -19.07015 -19.01994 -10.28696 -10.20905 Alpha occ. eigenvalues -- -10.17836 -10.17269 -10.17241 -10.17183 -10.16939 Alpha occ. eigenvalues -- -10.16854 -10.15758 -1.07004 -0.98205 -0.86241 Alpha occ. eigenvalues -- -0.85563 -0.77065 -0.74785 -0.74445 -0.64900 Alpha occ. eigenvalues -- -0.60858 -0.59795 -0.55481 -0.52560 -0.47950 Alpha occ. eigenvalues -- -0.47572 -0.45618 -0.44239 -0.43568 -0.42092 Alpha occ. eigenvalues -- -0.41200 -0.39283 -0.38554 -0.37080 -0.35441 Alpha occ. eigenvalues -- -0.35217 -0.34792 -0.34529 -0.33285 -0.27733 Alpha occ. eigenvalues -- -0.26081 -0.25683 -0.25332 -0.21119 -0.20960 Alpha virt. eigenvalues -- -0.02804 -0.01272 0.00568 0.01783 0.02502 Alpha virt. eigenvalues -- 0.03436 0.03732 0.03901 0.05387 0.05834 Alpha virt. eigenvalues -- 0.06058 0.06315 0.06454 0.07684 0.07841 Alpha virt. eigenvalues -- 0.08794 0.09028 0.09337 0.10202 0.11866 Alpha virt. eigenvalues -- 0.12352 0.13065 0.13659 0.13964 0.14132 Alpha virt. eigenvalues -- 0.14391 0.14742 0.15559 0.16815 0.17133 Alpha virt. eigenvalues -- 0.17382 0.18105 0.18819 0.19100 0.19537 Alpha virt. eigenvalues -- 0.20090 0.20488 0.20978 0.21262 0.21471 Alpha virt. eigenvalues -- 0.21966 0.22512 0.23021 0.23666 0.23914 Alpha virt. eigenvalues -- 0.24295 0.24948 0.25910 0.26263 0.26747 Alpha virt. eigenvalues -- 0.27499 0.27878 0.28477 0.28738 0.29229 Alpha virt. eigenvalues -- 0.29503 0.30500 0.31282 0.31487 0.32121 Alpha virt. eigenvalues -- 0.33194 0.34399 0.34586 0.35475 0.36711 Alpha virt. eigenvalues -- 0.38416 0.39440 0.39826 0.41010 0.43476 Alpha virt. eigenvalues -- 0.44117 0.44481 0.46107 0.48861 0.49418 Alpha virt. eigenvalues -- 0.50410 0.50753 0.51564 0.51802 0.52878 Alpha virt. eigenvalues -- 0.53053 0.54008 0.54555 0.55324 0.56035 Alpha virt. eigenvalues -- 0.57398 0.58825 0.59884 0.60291 0.61364 Alpha virt. eigenvalues -- 0.62056 0.62631 0.63325 0.63781 0.64287 Alpha virt. eigenvalues -- 0.64584 0.65420 0.65964 0.67823 0.68034 Alpha virt. eigenvalues -- 0.69116 0.69882 0.71721 0.72414 0.72582 Alpha virt. eigenvalues -- 0.73916 0.75371 0.75546 0.76495 0.77290 Alpha virt. eigenvalues -- 0.78695 0.78874 0.80207 0.81575 0.82201 Alpha virt. eigenvalues -- 0.83594 0.84081 0.85137 0.85373 0.85806 Alpha virt. eigenvalues -- 0.87355 0.89072 0.89893 0.91610 0.93484 Alpha virt. eigenvalues -- 0.94754 0.95223 1.00412 1.01591 1.02984 Alpha virt. eigenvalues -- 1.03736 1.05676 1.07185 1.09437 1.10557 Alpha virt. eigenvalues -- 1.12068 1.13748 1.14245 1.17240 1.17954 Alpha virt. eigenvalues -- 1.18704 1.19520 1.19732 1.21348 1.22310 Alpha virt. eigenvalues -- 1.23744 1.25600 1.25900 1.26807 1.27340 Alpha virt. eigenvalues -- 1.28782 1.29780 1.32178 1.32389 1.33730 Alpha virt. eigenvalues -- 1.34790 1.34946 1.35495 1.36566 1.38393 Alpha virt. eigenvalues -- 1.39093 1.43196 1.45188 1.46352 1.48812 Alpha virt. eigenvalues -- 1.49167 1.49993 1.51396 1.52672 1.55549 Alpha virt. eigenvalues -- 1.56509 1.57723 1.60757 1.61111 1.63547 Alpha virt. eigenvalues -- 1.65119 1.66546 1.68586 1.72368 1.73084 Alpha virt. eigenvalues -- 1.73830 1.75882 1.77279 1.79133 1.79685 Alpha virt. eigenvalues -- 1.81233 1.83895 1.85258 1.89845 1.91364 Alpha virt. eigenvalues -- 1.94074 1.96375 1.99250 2.01765 2.05163 Alpha virt. eigenvalues -- 2.08137 2.11337 2.12851 2.15677 2.16194 Alpha virt. eigenvalues -- 2.18716 2.19217 2.22031 2.23527 2.23758 Alpha virt. eigenvalues -- 2.25683 2.29948 2.31632 2.34361 2.35181 Alpha virt. eigenvalues -- 2.36671 2.39942 2.41339 2.42424 2.48932 Alpha virt. eigenvalues -- 2.52421 2.53787 2.58174 2.60384 2.63104 Alpha virt. eigenvalues -- 2.66456 2.67285 2.67793 2.68033 2.68514 Alpha virt. eigenvalues -- 2.71379 2.72849 2.74788 2.76036 2.77230 Alpha virt. eigenvalues -- 2.78430 2.81626 2.83151 2.84548 2.84682 Alpha virt. eigenvalues -- 2.87192 2.88761 2.90549 2.92709 2.98902 Alpha virt. eigenvalues -- 3.03042 3.05236 3.10023 3.10860 3.11906 Alpha virt. eigenvalues -- 3.14367 3.16337 3.19080 3.19963 3.21591 Alpha virt. eigenvalues -- 3.25514 3.27294 3.28924 3.30221 3.31078 Alpha virt. eigenvalues -- 3.31639 3.32289 3.34098 3.35604 3.38407 Alpha virt. eigenvalues -- 3.39874 3.41619 3.43719 3.44995 3.46278 Alpha virt. eigenvalues -- 3.47158 3.48480 3.49486 3.51062 3.52878 Alpha virt. eigenvalues -- 3.55486 3.56488 3.57929 3.59110 3.60141 Alpha virt. eigenvalues -- 3.61217 3.62989 3.65012 3.66644 3.67757 Alpha virt. eigenvalues -- 3.68305 3.73601 3.74631 3.76580 3.77851 Alpha virt. eigenvalues -- 3.79362 3.83716 3.88454 3.89642 3.92177 Alpha virt. eigenvalues -- 3.94001 3.96021 3.96755 3.98813 4.02860 Alpha virt. eigenvalues -- 4.10012 4.12351 4.15023 4.21180 4.22241 Alpha virt. eigenvalues -- 4.24478 4.25123 4.51324 4.54131 4.56714 Alpha virt. eigenvalues -- 4.65454 4.83609 4.88274 5.10088 5.15721 Alpha virt. eigenvalues -- 5.17724 5.26956 5.31008 5.35585 5.46773 Alpha virt. eigenvalues -- 5.73626 5.81644 6.12113 6.84418 6.90221 Alpha virt. eigenvalues -- 6.94195 6.97970 6.99051 7.00447 7.07168 Alpha virt. eigenvalues -- 7.08654 7.12529 7.17795 7.27081 7.28766 Alpha virt. eigenvalues -- 7.34446 7.49687 7.60856 23.69236 23.94301 Alpha virt. eigenvalues -- 23.97260 24.01008 24.04656 24.07953 24.14207 Alpha virt. eigenvalues -- 24.14925 24.24296 50.02197 50.08247 50.09502 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.208741 0.467106 0.386368 0.098917 -0.180691 -0.088812 2 H 0.467106 0.573923 -0.048891 -0.042438 -0.054337 0.020593 3 H 0.386368 -0.048891 0.607018 -0.052668 0.036516 -0.000530 4 O 0.098917 -0.042438 -0.052668 8.638746 0.063725 -0.280951 5 C -0.180691 -0.054337 0.036516 0.063725 7.477272 -2.484996 6 C -0.088812 0.020593 -0.000530 -0.280951 -2.484996 15.268394 7 C 0.056015 0.009320 -0.008818 -0.318183 2.626433 -3.479576 8 C -0.011422 -0.000020 -0.000887 0.007953 -0.623576 0.925908 9 C -0.005293 -0.000041 0.000025 0.010970 0.040651 -1.004758 10 C -0.002754 -0.000625 -0.001369 0.109956 -0.290226 -0.947671 11 C -0.109652 -0.019188 0.004396 0.454970 -1.451563 -2.571822 12 H 0.000539 0.000039 -0.000054 0.003999 -0.016397 -0.078740 13 H 0.000066 -0.000000 0.000000 0.000028 0.000730 0.031751 14 H 0.000019 -0.000000 0.000000 0.000007 -0.000295 -0.004773 15 H -0.000018 0.000000 0.000000 0.000028 0.002686 0.012676 16 H 0.001040 0.000002 0.000037 0.000300 0.018893 -0.121501 17 O 0.000231 0.008616 -0.013424 -0.085283 0.428040 -0.058412 18 C 0.060727 -0.040361 -0.018096 -0.068708 0.142220 -0.030828 19 H -0.052027 -0.007968 0.007819 -0.000213 0.006057 -0.004220 20 H -0.052230 -0.003548 -0.003463 0.010382 0.001032 -0.000062 21 H -0.030468 0.006925 -0.008336 0.000584 -0.013524 0.004091 22 O 0.016539 0.009355 -0.000659 -0.118772 -0.047908 0.004499 23 H -0.001337 -0.000394 0.000154 0.011854 0.059809 -0.027657 7 8 9 10 11 12 1 C 0.056015 -0.011422 -0.005293 -0.002754 -0.109652 0.000539 2 H 0.009320 -0.000020 -0.000041 -0.000625 -0.019188 0.000039 3 H -0.008818 -0.000887 0.000025 -0.001369 0.004396 -0.000054 4 O -0.318183 0.007953 0.010970 0.109956 0.454970 0.003999 5 C 2.626433 -0.623576 0.040651 -0.290226 -1.451563 -0.016397 6 C -3.479576 0.925908 -1.004758 -0.947671 -2.571822 -0.078740 7 C 21.845870 -2.943970 0.496957 -2.376523 -9.846376 0.020068 8 C -2.943970 6.803919 0.141224 0.764706 0.873627 -0.011195 9 C 0.496957 0.141224 5.500094 0.214207 0.375092 0.032113 10 C -2.376523 0.764706 0.214207 7.679327 0.701384 -0.078127 11 C -9.846376 0.873627 0.375092 0.701384 17.414395 0.464757 12 H 0.020068 -0.011195 0.032113 -0.078127 0.464757 0.557068 13 H -0.004641 0.025133 -0.086364 0.452430 -0.079194 -0.005452 14 H 0.023989 -0.077567 0.455374 -0.073645 0.018403 -0.000364 15 H -0.049470 0.443474 -0.081020 0.024394 -0.012809 0.000096 16 H 0.472517 -0.076369 0.034997 -0.015953 0.020931 -0.000375 17 O -0.003666 -0.017044 -0.001035 -0.002336 -0.066585 0.000075 18 C 0.078296 -0.007526 0.002943 -0.022294 -0.097391 0.000031 19 H -0.002686 0.000114 0.000004 -0.000073 0.007474 0.000067 20 H -0.000203 0.000013 -0.000021 0.000169 -0.000313 -0.000017 21 H 0.000632 -0.000072 0.000102 -0.000086 -0.000914 0.000055 22 O -0.607331 0.073486 -0.007878 0.134524 0.452367 0.001469 23 H -0.066128 -0.012117 0.000535 0.001449 0.058219 0.000029 13 14 15 16 17 18 1 C 0.000066 0.000019 -0.000018 0.001040 0.000231 0.060727 2 H -0.000000 -0.000000 0.000000 0.000002 0.008616 -0.040361 3 H 0.000000 0.000000 0.000000 0.000037 -0.013424 -0.018096 4 O 0.000028 0.000007 0.000028 0.000300 -0.085283 -0.068708 5 C 0.000730 -0.000295 0.002686 0.018893 0.428040 0.142220 6 C 0.031751 -0.004773 0.012676 -0.121501 -0.058412 -0.030828 7 C -0.004641 0.023989 -0.049470 0.472517 -0.003666 0.078296 8 C 0.025133 -0.077567 0.443474 -0.076369 -0.017044 -0.007526 9 C -0.086364 0.455374 -0.081020 0.034997 -0.001035 0.002943 10 C 0.452430 -0.073645 0.024394 -0.015953 -0.002336 -0.022294 11 C -0.079194 0.018403 -0.012809 0.020931 -0.066585 -0.097391 12 H -0.005452 -0.000364 0.000096 -0.000375 0.000075 0.000031 13 H 0.570311 -0.005207 -0.000379 0.000101 0.000041 -0.000051 14 H -0.005207 0.568497 -0.005237 -0.000358 -0.000003 -0.000004 15 H -0.000379 -0.005237 0.570016 -0.005574 0.000111 0.000005 16 H 0.000101 -0.000358 -0.005574 0.556352 0.007645 -0.000030 17 O 0.000041 -0.000003 0.000111 0.007645 8.518441 0.006535 18 C -0.000051 -0.000004 0.000005 -0.000030 0.006535 5.308075 19 H 0.000000 0.000000 -0.000000 0.000000 -0.000647 0.422265 20 H -0.000000 0.000000 -0.000000 -0.000000 0.000499 0.420655 21 H -0.000000 0.000000 -0.000000 0.000000 0.000198 0.416691 22 O -0.000103 0.000001 -0.000012 -0.000916 -0.031927 -0.013266 23 H 0.000003 0.000000 -0.000003 0.000160 -0.017079 0.000022 19 20 21 22 23 1 C -0.052027 -0.052230 -0.030468 0.016539 -0.001337 2 H -0.007968 -0.003548 0.006925 0.009355 -0.000394 3 H 0.007819 -0.003463 -0.008336 -0.000659 0.000154 4 O -0.000213 0.010382 0.000584 -0.118772 0.011854 5 C 0.006057 0.001032 -0.013524 -0.047908 0.059809 6 C -0.004220 -0.000062 0.004091 0.004499 -0.027657 7 C -0.002686 -0.000203 0.000632 -0.607331 -0.066128 8 C 0.000114 0.000013 -0.000072 0.073486 -0.012117 9 C 0.000004 -0.000021 0.000102 -0.007878 0.000535 10 C -0.000073 0.000169 -0.000086 0.134524 0.001449 11 C 0.007474 -0.000313 -0.000914 0.452367 0.058219 12 H 0.000067 -0.000017 0.000055 0.001469 0.000029 13 H 0.000000 -0.000000 -0.000000 -0.000103 0.000003 14 H 0.000000 0.000000 0.000000 0.000001 0.000000 15 H -0.000000 -0.000000 -0.000000 -0.000012 -0.000003 16 H 0.000000 -0.000000 0.000000 -0.000916 0.000160 17 O -0.000647 0.000499 0.000198 -0.031927 -0.017079 18 C 0.422265 0.420655 0.416691 -0.013266 0.000022 19 H 0.564306 -0.027179 -0.034561 0.000079 0.000018 20 H -0.027179 0.550953 -0.027213 0.000037 -0.000001 21 H -0.034561 -0.027213 0.562451 -0.000019 0.000004 22 O 0.000079 0.000037 -0.000019 8.823860 0.229389 23 H 0.000018 -0.000001 0.000004 0.229389 0.536670 Mulliken charges: 1 1 C 0.238396 2 H 0.121932 3 H 0.114864 4 O -0.445205 5 C 0.259449 6 C 0.917397 7 C 0.077475 8 C -0.277792 9 C -0.118878 10 C -0.270863 11 C -0.590209 12 H 0.110315 13 H 0.100797 14 H 0.101161 15 H 0.101037 16 H 0.108101 17 O -0.672992 18 C -0.559909 19 H 0.121368 20 H 0.130510 21 H 0.123461 22 O -0.916814 23 H 0.226400 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.475192 4 O -0.445205 5 C 0.259449 6 C 0.917397 7 C 0.185576 8 C -0.176755 9 C -0.017718 10 C -0.170066 11 C -0.479894 17 O -0.672992 18 C -0.184571 22 O -0.690414 APT charges: 1 1 C 0.702735 2 H -0.043272 3 H -0.066565 4 O -1.307633 5 C 2.352691 6 C -0.078527 7 C -0.094288 8 C -0.019032 9 C -0.086586 10 C -0.020268 11 C -0.088360 12 H 0.070412 13 H 0.030152 14 H 0.036733 15 H 0.030550 16 H 0.076684 17 O -1.311836 18 C 0.064535 19 H -0.022501 20 H -0.021194 21 H -0.023429 22 O -1.356017 23 H 0.175015 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.592897 4 O -1.307633 5 C 2.352691 6 C -0.078527 7 C -0.017604 8 C 0.011518 9 C -0.049853 10 C 0.009885 11 C -0.017948 17 O -1.311836 18 C -0.002588 22 O -1.181002 Electronic spatial extent (au): = 2439.5751 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.4425 Y= 5.2711 Z= -4.7667 Tot= 7.8966 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.7130 YY= -79.7818 ZZ= -93.7903 XY= 6.6542 XZ= -4.5592 YZ= 3.0533 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.7154 YY= 1.6466 ZZ= -12.3619 XY= 6.6542 XZ= -4.5592 YZ= 3.0533 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.5540 YYY= 13.1410 ZZZ= -34.6359 XYY= -15.4656 XXY= 7.5660 XXZ= -10.2912 XZZ= -1.2384 YZZ= 12.6279 YYZ= 6.2510 XYZ= -0.8425 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2262.8034 YYYY= -629.7836 ZZZZ= -399.6317 XXXY= 1.1836 XXXZ= -7.9033 YYYX= 13.4042 YYYZ= -6.2300 ZZZX= -36.3431 ZZZY= 25.5026 XXYY= -511.0891 XXZZ= -501.1578 YYZZ= -171.0691 XXYZ= 17.8418 YYXZ= -2.8259 ZZXY= 23.1353 N-N= 6.894716510956D+02 E-N=-2.739598153672D+03 KE= 5.731873373481D+02 Exact polarizability: 214.366 -7.803 183.385 7.640 6.866 152.823 Approx polarizability: 222.596 -7.074 210.276 7.302 14.678 164.334 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 --- -190.0692 -0.0008 -0.0005 0.0008 8.2345 17.5227 Low frequencies --- 31.5690 41.2349 67.4037 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 126.7397093 109.9726074 491.3972199 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 -- -189.9281 40.7991 67.1870 Red. masses -- 10.7314 3.5350 2.2113 Frc consts -- 0.2281 0.0035 0.0059 IR Inten -- 491.5319 3.1613 3.1104 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.06 0.00 0.01 -0.00 0.02 -0.00 0.20 2 1 -0.09 -0.05 -0.07 -0.03 -0.10 -0.09 0.01 0.23 0.42 3 1 0.01 0.02 -0.07 0.03 0.14 -0.07 0.06 -0.28 0.35 4 8 -0.02 -0.00 -0.10 0.00 0.01 -0.00 0.01 -0.00 0.07 5 6 -0.02 0.15 -0.46 0.00 0.02 -0.06 0.00 0.01 -0.03 6 6 0.00 0.03 -0.11 0.00 0.01 -0.03 0.00 0.01 -0.01 7 6 0.01 0.00 -0.05 -0.01 -0.04 0.17 -0.00 0.00 0.03 8 6 0.01 -0.01 0.01 -0.01 -0.05 0.22 0.00 -0.00 0.04 9 6 0.01 -0.02 0.03 -0.01 -0.01 0.05 0.00 0.01 0.01 10 6 0.01 -0.01 0.02 0.00 0.04 -0.16 0.01 0.02 -0.03 11 6 0.01 0.01 -0.04 0.01 0.05 -0.19 0.01 0.02 -0.04 12 1 0.01 0.02 -0.07 0.02 0.09 -0.35 0.01 0.02 -0.08 13 1 0.00 -0.02 0.05 0.01 0.08 -0.30 0.01 0.02 -0.06 14 1 0.01 -0.03 0.06 -0.01 -0.02 0.08 0.00 0.01 0.03 15 1 0.00 -0.02 0.04 -0.02 -0.09 0.38 -0.00 -0.01 0.08 16 1 0.01 0.01 -0.08 -0.02 -0.07 0.30 -0.00 -0.01 0.05 17 8 0.02 0.05 -0.09 -0.00 0.04 -0.11 0.00 0.04 -0.07 18 6 -0.00 -0.02 0.02 0.02 -0.02 0.20 -0.02 0.05 -0.15 19 1 -0.05 -0.05 0.03 -0.00 -0.15 0.27 -0.08 0.35 -0.31 20 1 -0.00 -0.03 0.07 0.02 -0.02 0.20 -0.00 0.04 -0.01 21 1 0.04 0.00 0.03 0.05 0.10 0.29 0.01 -0.21 -0.39 22 8 -0.00 -0.12 0.65 0.00 -0.06 -0.08 -0.03 -0.12 -0.01 23 1 -0.08 -0.08 0.46 -0.07 -0.03 -0.09 -0.10 -0.09 -0.07 4 5 6 A A A Frequencies -- 82.4616 103.6605 127.5105 Red. masses -- 3.2413 4.0271 5.0548 Frc consts -- 0.0130 0.0255 0.0484 IR Inten -- 19.3170 8.1050 15.5420 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 -0.16 -0.04 0.06 0.03 -0.04 -0.06 0.05 2 1 0.19 -0.09 -0.34 -0.05 0.12 0.08 -0.15 -0.03 0.10 3 1 -0.21 0.22 -0.28 0.11 0.05 0.06 -0.06 -0.13 0.09 4 8 0.01 -0.01 0.20 -0.07 -0.06 -0.10 -0.02 0.07 -0.00 5 6 0.01 -0.01 0.09 -0.02 -0.10 -0.01 -0.03 0.08 0.03 6 6 0.01 -0.01 0.08 -0.01 -0.08 0.03 -0.05 0.05 0.11 7 6 0.01 -0.01 0.08 -0.07 -0.01 0.04 -0.01 0.00 0.08 8 6 0.02 0.02 -0.03 -0.04 0.09 -0.02 -0.02 -0.03 -0.07 9 6 0.02 0.04 -0.12 0.05 0.13 -0.07 -0.08 -0.03 -0.16 10 6 0.01 0.03 -0.09 0.11 0.05 -0.04 -0.13 0.00 -0.07 11 6 0.01 0.01 0.01 0.07 -0.05 0.02 -0.11 0.04 0.08 12 1 0.00 0.01 0.02 0.12 -0.11 0.02 -0.15 0.07 0.13 13 1 0.01 0.05 -0.16 0.18 0.07 -0.07 -0.18 0.00 -0.12 14 1 0.02 0.06 -0.21 0.08 0.21 -0.13 -0.09 -0.04 -0.30 15 1 0.02 0.02 -0.04 -0.08 0.15 -0.03 0.02 -0.07 -0.12 16 1 0.01 -0.02 0.13 -0.14 -0.04 0.06 0.05 0.01 0.11 17 8 0.02 0.04 0.01 -0.03 -0.12 0.02 -0.09 0.11 -0.05 18 6 -0.03 0.06 -0.12 -0.20 0.17 0.08 0.12 -0.16 0.00 19 1 0.19 -0.13 0.01 -0.38 0.18 0.05 0.15 -0.07 -0.04 20 1 -0.05 0.11 -0.43 -0.15 0.31 0.21 0.09 -0.31 0.07 21 1 -0.25 0.19 0.08 -0.20 0.11 0.03 0.26 -0.17 -0.06 22 8 -0.04 -0.18 0.07 0.20 -0.07 0.02 0.35 -0.05 0.01 23 1 -0.09 -0.16 0.00 0.33 -0.13 0.03 0.38 -0.06 0.04 7 8 9 A A A Frequencies -- 208.5359 226.5056 254.8719 Red. masses -- 1.4862 2.3630 2.3750 Frc consts -- 0.0381 0.0714 0.0909 IR Inten -- 70.1100 14.8600 38.4325 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.01 -0.01 -0.03 0.07 -0.06 0.02 0.07 2 1 -0.03 0.01 -0.01 0.05 -0.01 0.07 -0.12 0.05 0.13 3 1 0.00 0.01 -0.01 -0.05 -0.04 0.07 -0.06 -0.06 0.11 4 8 -0.00 0.03 -0.04 0.00 -0.03 0.12 -0.05 0.06 0.00 5 6 0.00 0.02 0.02 -0.01 -0.02 0.02 -0.01 0.01 -0.05 6 6 -0.00 0.03 -0.03 -0.02 0.01 -0.11 -0.02 -0.10 0.02 7 6 0.00 0.03 -0.03 -0.03 0.03 -0.13 -0.06 -0.07 0.06 8 6 -0.00 0.00 0.01 -0.03 0.02 -0.01 -0.04 0.01 0.02 9 6 -0.02 -0.01 0.04 -0.03 -0.01 0.11 0.03 0.05 -0.05 10 6 -0.02 0.01 -0.01 -0.01 0.00 -0.01 0.07 -0.02 0.01 11 6 -0.01 0.03 -0.05 -0.01 0.02 -0.13 0.04 -0.10 0.05 12 1 -0.02 0.05 -0.07 -0.00 0.03 -0.18 0.07 -0.15 0.08 13 1 -0.03 0.01 0.00 -0.00 -0.00 0.03 0.13 -0.00 -0.01 14 1 -0.02 -0.03 0.09 -0.03 -0.04 0.26 0.05 0.11 -0.13 15 1 0.00 -0.01 0.02 -0.04 0.02 0.02 -0.08 0.06 0.02 16 1 0.01 0.03 -0.03 -0.04 0.04 -0.18 -0.12 -0.10 0.08 17 8 0.02 -0.02 0.11 -0.00 -0.02 0.01 0.09 0.06 -0.10 18 6 0.03 -0.01 -0.01 -0.03 -0.00 -0.01 0.04 -0.04 -0.01 19 1 0.01 0.01 -0.02 0.35 -0.19 0.15 0.39 -0.14 0.09 20 1 0.02 -0.04 0.04 -0.06 0.08 -0.50 -0.01 -0.11 -0.39 21 1 0.08 -0.01 -0.03 -0.41 0.13 0.24 -0.16 0.06 0.15 22 8 -0.04 -0.08 0.01 0.14 0.03 0.01 -0.07 0.11 0.00 23 1 0.78 -0.44 -0.35 0.10 0.04 0.19 0.54 -0.17 -0.02 10 11 12 A A A Frequencies -- 264.0358 281.1633 326.0247 Red. masses -- 2.2862 2.2728 4.8282 Frc consts -- 0.0939 0.1059 0.3024 IR Inten -- 23.3204 54.7075 3.6968 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.05 -0.06 0.02 -0.06 -0.04 0.26 0.07 -0.01 2 1 -0.04 -0.04 -0.15 0.14 -0.12 -0.13 0.36 0.07 -0.04 3 1 -0.19 0.12 -0.11 -0.06 0.04 -0.10 0.30 0.12 -0.03 4 8 -0.06 0.06 0.11 0.04 -0.09 0.15 0.16 -0.10 0.02 5 6 0.00 -0.01 0.04 -0.01 -0.01 0.00 0.06 -0.07 -0.03 6 6 -0.04 -0.08 -0.05 0.02 0.02 0.01 -0.05 -0.06 -0.02 7 6 -0.08 -0.03 -0.06 0.03 0.01 -0.01 -0.17 0.01 0.03 8 6 -0.06 0.03 -0.00 0.03 -0.02 -0.00 -0.18 0.06 0.02 9 6 -0.01 0.03 0.05 0.02 -0.02 0.00 -0.17 0.08 -0.03 10 6 0.04 -0.00 -0.01 0.00 -0.00 -0.00 -0.11 -0.01 0.01 11 6 0.01 -0.06 -0.07 0.01 0.02 -0.00 -0.11 -0.07 0.02 12 1 0.05 -0.10 -0.10 0.01 0.03 -0.01 -0.12 -0.07 0.05 13 1 0.10 0.01 0.01 -0.01 -0.01 -0.01 -0.03 0.00 0.03 14 1 0.01 0.07 0.13 0.01 -0.03 0.01 -0.16 0.13 -0.07 15 1 -0.10 0.07 0.01 0.04 -0.03 -0.01 -0.18 0.06 0.02 16 1 -0.14 -0.04 -0.09 0.05 0.01 -0.01 -0.28 -0.03 0.05 17 8 0.13 0.03 0.03 -0.08 0.03 -0.13 0.01 -0.07 -0.04 18 6 0.05 -0.04 -0.01 -0.09 -0.00 0.00 0.22 0.14 0.00 19 1 -0.23 0.16 -0.16 -0.41 0.10 -0.10 0.19 0.15 -0.00 20 1 0.05 -0.24 0.44 -0.03 0.09 0.34 0.22 0.15 0.04 21 1 0.48 -0.14 -0.25 0.07 -0.12 -0.15 0.24 0.13 -0.01 22 8 0.06 -0.01 0.00 -0.02 0.13 0.02 -0.01 0.02 0.03 23 1 -0.14 0.08 0.12 0.65 -0.18 0.17 0.14 -0.05 0.10 13 14 15 A A A Frequencies -- 381.0966 417.5803 471.3733 Red. masses -- 4.7692 2.8739 3.8834 Frc consts -- 0.4081 0.2953 0.5084 IR Inten -- 16.3309 0.0666 13.1397 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.20 -0.02 -0.01 0.01 0.00 0.05 -0.05 -0.02 2 1 -0.01 -0.19 -0.00 -0.00 0.01 0.00 -0.03 -0.00 0.05 3 1 0.02 -0.21 -0.02 -0.01 0.01 0.00 0.13 -0.11 0.03 4 8 0.08 -0.03 -0.02 -0.01 0.00 0.01 0.04 0.02 -0.12 5 6 0.10 0.04 -0.05 -0.00 -0.00 -0.01 0.03 -0.00 0.15 6 6 0.02 0.04 -0.03 0.00 0.00 -0.00 -0.01 -0.10 0.29 7 6 -0.03 0.06 0.07 -0.01 -0.05 0.20 -0.02 -0.00 -0.04 8 6 -0.05 0.05 0.03 0.02 0.05 -0.20 -0.02 0.05 -0.13 9 6 -0.11 0.05 -0.05 0.00 0.00 -0.00 -0.04 -0.03 0.20 10 6 -0.11 0.02 0.04 -0.01 -0.05 0.20 0.01 0.01 -0.12 11 6 -0.09 0.03 0.04 0.02 0.05 -0.20 -0.00 -0.03 -0.06 12 1 -0.13 0.07 0.10 0.03 0.11 -0.45 0.01 0.04 -0.34 13 1 -0.10 0.01 0.08 -0.02 -0.11 0.44 0.06 0.08 -0.38 14 1 -0.12 0.05 -0.13 0.00 0.00 -0.01 -0.04 -0.05 0.36 15 1 -0.01 0.00 0.05 0.03 0.11 -0.44 -0.01 0.12 -0.41 16 1 -0.07 0.03 0.13 -0.03 -0.12 0.44 -0.04 0.06 -0.31 17 8 0.34 0.05 0.03 -0.01 -0.00 -0.00 0.02 0.10 -0.08 18 6 -0.22 -0.09 0.00 0.01 0.00 0.00 -0.03 -0.01 0.00 19 1 -0.42 -0.15 -0.00 0.02 0.00 0.00 -0.09 -0.05 0.01 20 1 -0.14 0.25 0.03 0.00 -0.01 -0.00 0.00 0.12 -0.01 21 1 -0.44 -0.16 0.01 0.01 0.00 -0.00 -0.12 -0.02 0.03 22 8 0.02 0.00 -0.04 0.00 0.00 -0.00 -0.03 -0.01 0.07 23 1 -0.04 0.03 -0.10 0.00 -0.00 0.02 -0.03 -0.01 -0.02 16 17 18 A A A Frequencies -- 493.5023 611.9362 634.4300 Red. masses -- 3.6933 1.7029 6.3846 Frc consts -- 0.5300 0.3757 1.5141 IR Inten -- 22.6805 334.3984 0.6630 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.10 -0.02 0.03 -0.02 -0.02 0.01 -0.00 -0.00 2 1 0.09 -0.11 -0.02 -0.03 0.02 0.03 0.01 -0.00 -0.00 3 1 0.06 -0.09 -0.03 0.08 -0.06 0.01 0.01 -0.00 -0.00 4 8 0.13 0.09 0.02 0.01 0.03 -0.09 -0.00 -0.01 0.00 5 6 -0.02 0.19 0.03 -0.01 -0.02 0.15 0.00 0.01 -0.02 6 6 -0.07 -0.06 -0.09 -0.02 0.02 -0.06 -0.05 -0.13 -0.03 7 6 -0.08 -0.12 -0.03 -0.01 -0.01 -0.04 0.16 -0.28 -0.06 8 6 -0.06 -0.04 0.01 -0.01 -0.02 0.03 0.31 0.14 0.05 9 6 0.07 0.01 -0.04 0.02 0.01 -0.05 0.05 0.13 0.04 10 6 0.09 -0.04 0.03 0.01 -0.00 0.04 -0.16 0.30 0.06 11 6 0.03 -0.11 -0.03 0.01 0.01 -0.03 -0.29 -0.12 -0.04 12 1 0.11 -0.22 0.02 0.02 -0.04 0.07 -0.17 -0.25 -0.08 13 1 0.13 -0.05 0.10 -0.01 -0.04 0.19 0.00 0.34 0.06 14 1 0.09 0.09 -0.04 0.02 0.00 -0.00 -0.08 -0.26 -0.07 15 1 -0.14 0.03 0.09 -0.04 -0.04 0.19 0.19 0.27 0.06 16 1 -0.12 -0.15 0.03 -0.00 -0.04 0.09 -0.00 -0.30 -0.09 17 8 -0.15 0.14 0.10 -0.00 0.07 -0.02 -0.02 -0.01 0.01 18 6 -0.05 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 19 1 -0.24 -0.06 -0.00 -0.04 -0.03 0.01 0.00 0.00 -0.00 20 1 0.02 0.28 0.04 0.02 0.07 0.01 0.01 0.01 0.00 21 1 -0.23 -0.06 0.01 -0.04 0.00 0.02 0.00 0.00 -0.00 22 8 0.03 -0.00 0.01 -0.03 -0.06 -0.00 -0.00 -0.00 -0.01 23 1 -0.12 0.09 -0.60 0.11 -0.15 0.89 0.02 -0.01 0.07 19 20 21 A A A Frequencies -- 641.7977 686.5054 708.0641 Red. masses -- 2.7309 5.4586 1.7724 Frc consts -- 0.6627 1.5157 0.5236 IR Inten -- 70.7825 19.4115 71.0632 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 0.01 0.04 -0.02 -0.01 -0.00 0.00 0.00 2 1 0.04 -0.05 -0.02 0.11 0.01 -0.01 -0.01 -0.00 -0.00 3 1 -0.00 0.01 -0.02 0.14 0.00 -0.00 -0.01 0.00 -0.00 4 8 0.02 0.01 0.05 -0.04 -0.16 -0.03 0.00 0.01 -0.00 5 6 -0.06 0.10 -0.22 -0.11 -0.06 0.08 0.01 0.00 0.00 6 6 -0.06 0.00 0.07 -0.23 0.09 -0.01 0.02 0.02 -0.09 7 6 -0.04 -0.05 0.04 -0.10 -0.15 -0.03 0.00 -0.01 0.08 8 6 -0.02 -0.03 -0.06 -0.09 -0.16 -0.07 0.01 0.05 -0.14 9 6 0.05 -0.04 0.08 0.24 -0.09 0.00 -0.02 -0.01 0.07 10 6 0.03 0.04 -0.04 0.01 0.22 0.03 0.01 0.02 -0.14 11 6 0.01 0.02 0.07 0.00 0.22 0.06 -0.00 -0.03 0.07 12 1 0.06 0.03 -0.10 0.15 0.04 0.13 -0.04 -0.12 0.48 13 1 -0.02 0.09 -0.30 -0.30 0.14 0.07 0.01 -0.05 0.16 14 1 0.07 0.01 -0.02 0.22 -0.13 0.11 -0.05 -0.14 0.60 15 1 -0.05 0.07 -0.29 -0.28 0.02 0.03 0.01 -0.04 0.16 16 1 0.03 0.01 -0.11 0.13 -0.12 0.08 -0.04 -0.12 0.48 17 8 0.01 -0.01 0.13 0.14 0.05 -0.05 -0.01 -0.00 -0.00 18 6 0.01 0.01 -0.00 0.05 0.05 0.00 -0.00 -0.00 -0.00 19 1 -0.02 0.02 -0.01 0.09 0.06 0.01 -0.01 -0.01 -0.00 20 1 0.03 0.08 0.00 0.04 -0.01 -0.00 -0.00 -0.00 0.00 21 1 -0.04 -0.02 -0.01 0.10 0.06 -0.00 -0.01 -0.00 0.00 22 8 -0.02 -0.03 -0.13 0.02 0.02 0.05 -0.00 -0.00 0.00 23 1 0.13 -0.13 0.77 -0.05 0.08 -0.45 0.00 -0.00 0.02 22 23 24 A A A Frequencies -- 780.0076 816.6752 831.0536 Red. masses -- 1.9923 1.0960 5.7169 Frc consts -- 0.7142 0.4307 2.3263 IR Inten -- 10.2112 0.1041 32.7048 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.01 -0.01 0.07 0.04 -0.00 -0.00 2 1 0.01 -0.04 -0.02 -0.09 -0.41 -0.27 -0.16 -0.06 0.01 3 1 0.00 0.03 -0.01 0.07 0.47 -0.18 -0.21 -0.08 -0.00 4 8 -0.01 -0.01 0.02 -0.00 0.01 -0.03 0.07 0.38 0.06 5 6 -0.02 0.03 -0.09 0.00 -0.00 0.01 0.15 -0.15 -0.02 6 6 -0.01 -0.05 0.21 0.00 0.00 -0.01 0.01 -0.01 0.03 7 6 0.00 0.02 -0.08 0.00 -0.00 0.00 -0.05 -0.05 -0.02 8 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.09 -0.08 -0.02 9 6 0.01 0.03 -0.13 -0.00 -0.00 0.00 0.07 -0.03 -0.02 10 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.04 0.13 0.03 11 6 0.01 0.02 -0.08 -0.00 -0.00 0.00 -0.01 0.11 0.02 12 1 -0.00 -0.00 0.02 -0.00 -0.00 0.01 0.01 0.11 -0.02 13 1 -0.03 -0.13 0.55 0.00 0.00 -0.01 -0.21 0.10 0.05 14 1 -0.03 -0.13 0.53 0.00 0.00 -0.02 0.06 -0.06 0.05 15 1 -0.03 -0.14 0.52 0.00 0.00 -0.02 -0.19 0.01 0.04 16 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.02 -0.05 -0.04 17 8 0.01 -0.00 0.03 -0.00 0.00 -0.00 -0.05 -0.26 -0.10 18 6 0.01 0.01 0.00 0.00 -0.01 0.05 0.01 -0.08 -0.01 19 1 0.02 0.04 -0.01 0.18 0.42 -0.15 -0.34 -0.16 -0.02 20 1 0.01 0.01 -0.01 -0.01 0.03 -0.19 0.12 0.41 0.05 21 1 -0.01 -0.02 -0.02 -0.21 -0.38 -0.22 -0.32 -0.15 0.04 22 8 -0.00 0.00 -0.03 -0.00 -0.00 0.00 -0.01 0.00 0.04 23 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.01 25 26 27 A A A Frequencies -- 859.5893 896.5763 938.0090 Red. masses -- 1.2517 2.6480 1.4521 Frc consts -- 0.5449 1.2541 0.7528 IR Inten -- 0.0393 1.1042 1.5815 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.08 -0.14 -0.02 -0.00 -0.00 -0.00 2 1 -0.00 -0.00 -0.00 -0.12 -0.18 -0.01 -0.01 -0.01 -0.00 3 1 0.00 0.00 -0.00 -0.12 -0.19 -0.02 -0.00 -0.00 -0.00 4 8 0.00 -0.00 -0.00 -0.17 0.04 0.02 -0.00 0.00 -0.00 5 6 -0.00 0.00 -0.00 -0.14 -0.04 0.00 -0.01 -0.01 0.03 6 6 0.00 -0.00 0.00 -0.04 0.01 -0.01 -0.00 0.02 -0.08 7 6 0.00 0.02 -0.07 0.03 0.05 0.01 -0.00 -0.02 0.10 8 6 0.00 0.02 -0.07 0.07 0.05 0.02 0.00 0.00 0.01 9 6 0.00 -0.00 -0.00 -0.02 -0.00 0.01 0.00 0.03 -0.10 10 6 -0.00 -0.02 0.07 0.02 -0.06 -0.01 0.00 -0.00 -0.00 11 6 -0.00 -0.02 0.07 0.01 -0.02 -0.01 -0.01 -0.03 0.10 12 1 0.03 0.12 -0.48 -0.00 -0.03 0.03 0.03 0.12 -0.53 13 1 0.03 0.12 -0.48 0.06 -0.04 -0.03 0.02 -0.00 -0.00 14 1 -0.00 -0.01 0.02 -0.03 -0.02 -0.06 -0.04 -0.14 0.59 15 1 -0.03 -0.13 0.50 0.14 -0.02 -0.00 0.01 0.01 -0.05 16 1 -0.04 -0.12 0.45 0.04 0.05 0.06 0.06 0.15 -0.52 17 8 -0.00 0.00 0.00 0.04 0.00 -0.01 0.00 0.00 -0.00 18 6 -0.00 -0.00 0.00 0.18 0.07 -0.00 0.01 0.00 0.00 19 1 0.00 0.00 -0.00 -0.21 0.01 -0.03 -0.01 0.00 -0.00 20 1 -0.00 -0.01 -0.00 0.33 0.72 0.07 0.01 0.02 0.00 21 1 0.00 -0.00 -0.00 -0.20 0.00 0.06 -0.01 -0.00 0.00 22 8 0.00 0.00 0.00 0.01 0.01 0.01 0.00 -0.00 0.01 23 1 -0.01 0.00 -0.01 -0.01 0.02 -0.10 0.00 -0.00 0.00 28 29 30 A A A Frequencies -- 990.9677 1004.2813 1015.9104 Red. masses -- 1.3753 1.2940 5.8473 Frc consts -- 0.7957 0.7689 3.5556 IR Inten -- 0.0927 0.0383 2.4411 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 0.07 0.04 0.00 2 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.14 0.07 0.00 3 1 0.00 -0.00 0.00 0.00 0.00 0.00 0.13 0.07 -0.01 4 8 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.03 0.01 5 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.03 -0.02 -0.01 6 6 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.05 0.01 0.01 7 6 0.00 0.03 -0.09 -0.00 -0.01 0.05 -0.09 0.35 0.09 8 6 -0.00 -0.02 0.08 0.00 0.02 -0.08 0.02 0.03 0.01 9 6 0.01 -0.01 0.01 -0.00 -0.02 0.09 0.37 -0.13 -0.01 10 6 0.01 0.02 -0.09 0.01 0.02 -0.08 -0.01 -0.03 0.00 11 6 -0.01 -0.02 0.09 -0.01 -0.01 0.04 -0.27 -0.22 -0.08 12 1 0.02 0.12 -0.48 0.02 0.06 -0.28 -0.27 -0.26 -0.03 13 1 -0.03 -0.12 0.49 -0.02 -0.11 0.47 -0.07 -0.05 -0.05 14 1 0.01 0.00 -0.03 0.03 0.13 -0.50 0.38 -0.16 -0.01 15 1 0.03 0.12 -0.44 -0.03 -0.13 0.50 0.01 0.07 0.03 16 1 -0.06 -0.13 0.49 0.04 0.09 -0.31 -0.12 0.36 0.08 17 8 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.02 -0.01 18 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.05 -0.04 -0.00 19 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.06 0.01 20 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.08 -0.16 -0.01 21 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.04 -0.02 22 8 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 23 1 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.02 31 32 33 A A A Frequencies -- 1032.0597 1046.8297 1082.9531 Red. masses -- 3.6226 2.1819 2.7147 Frc consts -- 2.2734 1.4087 1.8758 IR Inten -- 32.4694 41.0152 364.6681 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.09 0.00 0.14 0.05 -0.00 -0.15 -0.05 0.01 2 1 0.38 0.17 0.01 0.21 0.10 0.01 -0.08 -0.08 -0.02 3 1 0.34 0.18 -0.01 0.19 0.10 -0.01 -0.08 -0.07 0.01 4 8 -0.01 0.09 0.01 -0.06 0.03 0.01 0.19 0.04 -0.01 5 6 -0.16 -0.07 -0.00 -0.06 -0.02 -0.00 -0.13 -0.06 -0.01 6 6 -0.13 0.02 -0.00 -0.03 -0.00 -0.00 -0.10 -0.02 0.00 7 6 -0.02 -0.07 -0.02 0.06 0.07 0.02 -0.06 0.09 0.02 8 6 0.15 0.16 0.05 -0.04 -0.12 -0.03 0.10 0.02 0.01 9 6 -0.03 -0.01 -0.01 -0.12 0.03 0.00 -0.06 -0.06 -0.02 10 6 0.00 -0.17 -0.04 0.04 0.13 0.03 -0.01 0.06 0.01 11 6 0.06 0.11 0.03 0.02 -0.07 -0.02 0.09 -0.01 -0.00 12 1 -0.00 0.18 0.04 0.26 -0.33 -0.07 0.42 -0.37 -0.06 13 1 -0.18 -0.21 -0.06 0.35 0.20 0.07 -0.06 0.05 0.01 14 1 -0.05 -0.10 -0.03 -0.14 0.00 -0.00 -0.18 -0.42 -0.12 15 1 0.09 0.22 0.08 0.20 -0.38 -0.10 0.34 -0.23 -0.03 16 1 -0.22 -0.10 -0.06 0.40 0.13 0.09 -0.27 0.05 -0.00 17 8 0.03 -0.03 -0.01 0.01 -0.00 -0.00 0.02 -0.01 -0.00 18 6 -0.11 -0.11 -0.01 -0.06 -0.07 -0.01 0.01 0.07 0.01 19 1 -0.01 -0.16 0.02 -0.02 -0.10 0.01 0.08 0.11 -0.00 20 1 -0.16 -0.34 -0.02 -0.08 -0.16 -0.01 -0.00 -0.00 0.00 21 1 -0.00 -0.12 -0.04 -0.02 -0.08 -0.03 0.09 0.11 0.02 22 8 0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 0.01 23 1 -0.00 0.01 -0.05 -0.00 0.00 -0.03 -0.00 0.00 -0.01 34 35 36 A A A Frequencies -- 1097.9680 1129.7889 1171.7952 Red. masses -- 2.1954 2.2083 1.5135 Frc consts -- 1.5594 1.6607 1.2244 IR Inten -- 168.3625 26.6803 7.3865 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.02 0.00 -0.08 0.22 0.03 0.00 -0.03 0.17 2 1 -0.02 -0.04 -0.02 -0.06 0.19 0.01 0.44 -0.31 -0.22 3 1 -0.02 -0.03 0.01 -0.07 0.19 0.04 -0.42 0.33 -0.08 4 8 0.13 0.04 -0.00 0.06 -0.09 -0.02 -0.01 0.01 -0.06 5 6 -0.10 -0.05 -0.01 -0.01 -0.01 -0.01 -0.00 0.00 0.00 6 6 -0.11 0.07 0.02 -0.03 0.02 0.01 0.01 -0.00 0.00 7 6 0.08 -0.04 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 8 6 -0.02 -0.02 -0.00 0.01 0.00 0.00 0.00 -0.01 -0.00 9 6 -0.01 0.08 0.02 -0.00 0.00 0.00 0.00 0.01 0.00 10 6 0.06 -0.10 -0.02 0.00 -0.01 -0.00 -0.01 0.00 -0.00 11 6 -0.10 -0.02 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 12 1 -0.25 0.12 0.03 0.05 -0.07 -0.01 0.01 -0.01 -0.01 13 1 0.36 -0.05 0.01 0.01 -0.01 -0.00 -0.06 -0.01 -0.01 14 1 0.12 0.44 0.12 -0.00 -0.00 -0.00 0.03 0.09 0.02 15 1 -0.09 0.06 0.00 0.03 -0.01 -0.00 0.04 -0.05 -0.01 16 1 0.66 0.06 0.10 0.02 0.01 0.01 -0.03 -0.01 -0.00 17 8 0.03 -0.03 -0.02 0.00 0.03 0.01 0.00 0.00 -0.00 18 6 0.00 0.03 0.00 0.09 -0.16 -0.03 -0.00 0.02 -0.11 19 1 0.04 0.06 -0.00 -0.47 -0.23 -0.07 -0.11 -0.33 0.07 20 1 -0.01 -0.01 0.00 0.22 0.45 0.04 0.02 -0.02 0.22 21 1 0.05 0.06 0.01 -0.46 -0.24 0.08 0.13 0.32 0.13 22 8 0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 23 1 -0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 37 38 39 A A A Frequencies -- 1173.8025 1186.1353 1240.2232 Red. masses -- 1.1304 1.1561 4.0526 Frc consts -- 0.9176 0.9583 3.6727 IR Inten -- 0.4138 29.9914 368.7986 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.01 0.00 0.00 0.04 0.00 0.00 2 1 -0.04 0.03 0.02 0.03 0.01 -0.00 -0.25 -0.08 0.01 3 1 0.05 -0.03 0.01 0.04 0.01 0.00 -0.34 -0.06 -0.01 4 8 -0.00 0.00 0.01 0.01 0.00 -0.00 -0.06 -0.04 -0.00 5 6 -0.01 -0.00 0.00 -0.04 -0.01 -0.00 0.31 0.12 0.04 6 6 0.00 0.01 0.00 0.03 -0.01 -0.00 -0.29 0.14 0.03 7 6 -0.01 -0.01 -0.00 -0.04 -0.01 -0.00 -0.10 -0.01 -0.01 8 6 0.04 -0.05 -0.01 0.01 -0.04 -0.01 0.11 0.02 0.01 9 6 0.02 0.07 0.02 0.00 -0.01 -0.00 -0.02 0.01 0.00 10 6 -0.04 -0.01 -0.01 0.06 0.02 0.01 0.07 -0.09 -0.02 11 6 -0.00 -0.01 -0.00 -0.04 0.04 0.01 -0.04 0.03 0.00 12 1 0.07 -0.08 -0.02 -0.38 0.40 0.08 0.20 -0.25 -0.05 13 1 -0.39 -0.08 -0.04 0.53 0.11 0.06 0.48 -0.02 0.02 14 1 0.21 0.63 0.17 -0.01 -0.06 -0.02 -0.05 -0.09 -0.03 15 1 0.36 -0.39 -0.08 0.24 -0.29 -0.06 0.35 -0.22 -0.04 16 1 -0.23 -0.05 -0.04 -0.46 -0.09 -0.07 -0.00 0.01 0.01 17 8 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 -0.08 -0.04 18 6 -0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.01 0.02 0.00 19 1 0.01 0.03 -0.01 -0.01 -0.00 -0.00 0.04 -0.00 0.02 20 1 -0.00 -0.00 -0.02 0.00 0.01 0.00 -0.02 -0.03 0.00 21 1 -0.01 -0.03 -0.01 -0.01 -0.00 0.00 0.03 0.00 -0.02 22 8 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 23 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.05 40 41 42 A A A Frequencies -- 1280.3652 1322.6127 1344.3450 Red. masses -- 1.1202 4.6959 1.5287 Frc consts -- 1.0820 4.8399 1.6278 IR Inten -- 0.2351 9.7845 3.1329 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.03 -0.00 -0.01 -0.00 -0.00 0.00 0.00 2 1 0.62 0.22 -0.02 0.07 0.02 -0.00 -0.01 -0.00 0.00 3 1 -0.58 -0.26 0.03 0.08 0.01 -0.00 -0.01 0.00 -0.00 4 8 -0.00 0.00 -0.03 -0.01 0.01 0.00 0.00 -0.00 -0.00 5 6 -0.00 0.00 -0.00 -0.07 -0.01 0.00 0.02 0.01 -0.00 6 6 0.00 -0.00 0.00 0.13 0.32 0.09 -0.03 -0.06 -0.02 7 6 0.00 0.00 0.00 -0.16 -0.06 -0.03 -0.13 0.00 -0.01 8 6 -0.00 -0.00 -0.00 0.12 -0.18 -0.04 0.04 -0.00 0.00 9 6 0.00 0.00 -0.00 0.06 0.17 0.05 0.03 0.09 0.02 10 6 -0.00 0.00 0.00 -0.22 -0.06 -0.03 -0.03 0.01 0.00 11 6 0.00 -0.00 -0.00 0.11 -0.16 -0.03 0.10 -0.06 -0.01 12 1 -0.00 0.00 -0.00 0.13 -0.18 -0.04 -0.37 0.45 0.08 13 1 -0.00 0.00 0.00 0.44 0.07 0.04 -0.28 -0.03 -0.02 14 1 0.00 0.00 -0.00 -0.06 -0.18 -0.05 -0.09 -0.29 -0.08 15 1 -0.00 0.00 0.00 -0.39 0.36 0.07 0.24 -0.22 -0.04 16 1 -0.00 -0.00 0.00 -0.27 -0.08 -0.04 0.54 0.14 0.08 17 8 0.00 0.00 0.00 0.03 -0.03 -0.01 -0.01 0.01 0.00 18 6 0.01 -0.01 0.09 -0.00 -0.00 0.00 0.00 0.00 -0.00 19 1 0.09 0.25 -0.03 0.01 0.01 -0.00 -0.00 -0.00 0.00 20 1 -0.01 0.02 -0.12 0.00 0.01 -0.00 0.00 -0.00 0.00 21 1 -0.09 -0.23 -0.08 0.01 0.01 0.00 -0.00 -0.00 0.00 22 8 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 23 1 0.00 -0.00 0.00 -0.01 0.01 -0.02 -0.00 0.00 -0.00 43 44 45 A A A Frequencies -- 1387.7443 1410.6081 1476.0406 Red. masses -- 1.3295 1.3480 1.0397 Frc consts -- 1.5086 1.5803 1.3346 IR Inten -- 3.4389 7.2038 8.8254 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.07 -0.00 0.06 0.06 0.00 -0.00 0.00 -0.02 2 1 0.54 0.20 0.03 -0.25 -0.08 -0.02 0.00 0.03 0.00 3 1 0.58 0.19 -0.03 -0.26 -0.08 0.02 0.01 -0.05 0.00 4 8 -0.03 0.02 0.01 0.02 -0.01 -0.00 -0.00 -0.00 0.00 5 6 0.07 0.01 -0.01 -0.03 -0.01 0.00 0.00 -0.00 0.00 6 6 -0.02 0.01 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 7 6 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 8 6 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 9 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 10 6 0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 11 6 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 12 1 0.03 -0.04 -0.01 -0.02 0.02 0.00 0.00 0.00 0.00 13 1 0.02 -0.01 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 14 1 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 15 1 0.03 -0.02 -0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 16 1 0.03 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 17 8 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 18 6 0.00 -0.07 -0.01 -0.10 -0.11 -0.01 -0.00 0.00 -0.05 19 1 0.09 0.21 -0.12 0.41 0.27 -0.11 0.48 0.07 0.01 20 1 0.10 0.33 0.03 0.07 0.55 0.07 0.05 -0.09 0.70 21 1 0.12 0.18 0.16 0.43 0.25 0.12 -0.49 -0.05 0.09 22 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 23 1 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 46 47 48 A A A Frequencies -- 1477.0271 1486.0984 1509.0896 Red. masses -- 2.1553 1.0484 1.0983 Frc consts -- 2.7704 1.3642 1.4736 IR Inten -- 13.0144 3.6322 21.9614 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.02 0.03 0.00 0.03 -0.07 -0.01 2 1 -0.00 -0.00 0.00 0.00 -0.25 -0.22 -0.17 0.39 0.44 3 1 -0.00 0.00 -0.00 0.05 -0.28 0.16 -0.27 0.47 -0.32 4 8 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.01 -0.00 -0.00 5 6 0.04 -0.02 -0.01 -0.00 0.00 0.00 -0.02 0.01 0.01 6 6 -0.05 -0.13 -0.04 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 7 6 -0.07 0.08 0.02 0.00 0.00 0.00 0.01 0.01 0.00 8 6 0.14 -0.04 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 9 6 -0.03 -0.12 -0.03 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 10 6 -0.14 0.04 0.00 -0.00 0.00 0.00 0.01 0.01 0.00 11 6 0.09 0.04 0.02 0.00 -0.00 -0.00 0.01 -0.01 -0.00 12 1 0.00 0.15 0.04 -0.00 0.00 0.00 -0.04 0.03 0.01 13 1 0.44 0.17 0.07 -0.00 0.00 0.00 -0.04 -0.00 -0.00 14 1 0.21 0.60 0.16 0.00 0.00 0.00 -0.01 0.01 0.00 15 1 -0.21 0.35 0.08 -0.00 0.00 0.00 -0.03 0.03 0.01 16 1 0.15 0.13 0.05 -0.00 0.00 -0.00 -0.04 -0.00 -0.00 17 8 -0.01 0.03 0.01 -0.00 -0.00 -0.00 0.01 -0.01 -0.01 18 6 -0.00 0.00 0.00 0.03 -0.04 -0.01 0.02 -0.02 -0.00 19 1 -0.01 -0.00 0.00 -0.28 0.44 -0.28 -0.12 0.24 -0.15 20 1 -0.00 0.00 -0.01 -0.05 -0.30 -0.05 -0.02 -0.15 -0.02 21 1 0.01 0.00 -0.00 -0.20 0.36 0.41 -0.10 0.19 0.21 22 8 -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 -0.00 -0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1521.8031 1588.4428 1622.7904 Red. masses -- 2.1627 8.3413 6.4934 Frc consts -- 2.9510 12.4001 10.0750 IR Inten -- 23.0602 531.9708 128.1770 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.00 -0.03 0.03 0.00 -0.02 0.01 0.00 2 1 -0.05 0.06 0.08 0.09 -0.02 -0.09 0.04 -0.00 -0.04 3 1 -0.07 0.07 -0.06 0.13 -0.03 0.08 0.06 -0.01 0.03 4 8 -0.00 0.00 -0.00 0.02 -0.03 -0.01 0.02 -0.02 -0.00 5 6 -0.02 -0.04 -0.01 -0.21 0.50 0.19 -0.07 0.25 0.09 6 6 0.13 -0.03 -0.00 0.10 0.07 0.03 -0.10 -0.29 -0.08 7 6 -0.09 -0.07 -0.02 -0.06 -0.07 -0.02 0.19 0.14 0.05 8 6 -0.07 0.12 0.03 -0.05 0.17 0.04 -0.04 -0.17 -0.05 9 6 0.10 -0.02 0.00 -0.03 -0.24 -0.06 0.13 0.30 0.08 10 6 -0.13 -0.07 -0.02 -0.03 0.11 0.03 -0.18 -0.15 -0.05 11 6 -0.05 0.11 0.03 0.09 -0.12 -0.03 0.01 0.18 0.04 12 1 0.35 -0.30 -0.05 -0.15 0.15 0.03 0.24 -0.05 0.00 13 1 0.46 0.03 0.03 0.04 0.14 0.04 0.28 -0.08 -0.00 14 1 0.10 -0.08 -0.01 0.18 0.36 0.10 -0.11 -0.43 -0.11 15 1 0.36 -0.33 -0.06 0.20 -0.07 -0.01 -0.21 -0.01 -0.01 16 1 0.41 0.02 0.03 0.20 -0.02 0.01 -0.31 0.05 -0.01 17 8 -0.01 0.03 0.01 0.10 -0.31 -0.15 0.03 -0.13 -0.06 18 6 0.00 -0.00 0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 19 1 -0.02 0.05 -0.03 0.01 -0.05 0.02 0.00 -0.02 0.01 20 1 -0.01 -0.04 -0.00 0.03 0.09 0.01 0.01 0.04 0.01 21 1 -0.02 0.04 0.04 0.01 -0.04 -0.03 0.00 -0.02 -0.01 22 8 -0.00 0.00 -0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 23 1 0.00 0.00 -0.01 -0.00 -0.01 0.08 -0.00 -0.00 0.04 52 53 54 A A A Frequencies -- 1635.1392 3027.6156 3035.6612 Red. masses -- 5.6330 1.0349 1.0573 Frc consts -- 8.8736 5.5891 5.7404 IR Inten -- 23.8953 33.9092 52.7476 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.02 -0.06 -0.02 2 1 -0.00 -0.00 0.01 0.00 -0.01 0.01 -0.13 0.37 -0.45 3 1 -0.01 0.00 -0.01 -0.00 0.00 0.00 -0.10 0.35 0.71 4 8 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 5 6 0.06 -0.09 -0.04 0.00 0.00 -0.00 -0.00 -0.00 -0.00 6 6 -0.21 0.09 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 7 6 0.29 -0.03 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 8 6 -0.24 0.16 0.03 -0.00 -0.00 -0.00 0.00 0.00 0.00 9 6 0.12 -0.06 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.27 0.03 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 11 6 0.25 -0.17 -0.03 -0.00 0.00 -0.00 0.00 0.00 0.00 12 1 -0.22 0.34 0.07 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 13 1 0.30 0.14 0.05 0.00 -0.00 -0.00 -0.00 0.00 0.00 14 1 0.15 -0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 15 1 0.19 -0.30 -0.07 0.00 0.00 0.00 -0.00 -0.00 -0.00 16 1 -0.34 -0.16 -0.07 -0.00 0.00 0.00 0.00 -0.00 -0.00 17 8 -0.01 0.04 0.02 -0.00 -0.00 -0.00 -0.00 0.00 0.00 18 6 -0.00 0.00 0.00 -0.03 -0.04 -0.00 -0.01 0.01 0.00 19 1 -0.00 0.00 -0.00 -0.08 0.25 0.51 0.01 -0.03 -0.06 20 1 -0.00 -0.01 -0.00 0.54 -0.13 -0.05 0.09 -0.03 -0.01 21 1 -0.00 0.00 0.00 -0.15 0.38 -0.44 0.00 -0.01 0.02 22 8 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 23 1 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 55 56 57 A A A Frequencies -- 3069.1037 3091.4346 3096.7373 Red. masses -- 1.1048 1.1008 1.1050 Frc consts -- 6.1315 6.1985 6.2435 IR Inten -- 4.3424 52.4471 77.3839 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.08 -0.00 0.01 -0.01 -0.00 0.01 -0.05 2 1 0.16 -0.45 0.51 0.04 -0.10 0.12 0.08 -0.24 0.26 3 1 -0.07 0.24 0.44 0.00 -0.01 -0.02 -0.04 0.15 0.28 4 8 -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 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 10 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 11 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 12 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 13 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 14 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 16 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 17 8 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 18 6 0.01 -0.01 0.05 -0.08 0.05 0.00 0.00 0.00 -0.08 19 1 0.05 -0.15 -0.30 0.03 -0.13 -0.29 -0.09 0.30 0.59 20 1 -0.06 0.01 0.02 0.79 -0.18 -0.08 -0.10 0.02 -0.01 21 1 -0.09 0.23 -0.26 0.10 -0.28 0.33 0.14 -0.36 0.39 22 8 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 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3156.9840 3164.8242 3178.8015 Red. masses -- 1.0856 1.0893 1.0936 Frc consts -- 6.3748 6.4283 6.5109 IR Inten -- 0.7328 24.3573 36.4561 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 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 3 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 4 8 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 -0.01 -0.00 -0.00 0.02 0.00 -0.01 0.03 0.01 8 6 0.04 0.03 0.01 -0.04 -0.04 -0.01 -0.02 -0.02 -0.01 9 6 -0.05 0.02 0.00 -0.00 0.00 0.00 -0.07 0.02 0.00 10 6 0.01 -0.04 -0.01 0.01 -0.06 -0.01 -0.00 0.03 0.01 11 6 0.01 0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 -0.00 12 1 -0.08 -0.07 -0.02 -0.10 -0.09 -0.03 0.12 0.11 0.03 13 1 -0.11 0.52 0.12 -0.14 0.66 0.15 0.08 -0.37 -0.09 14 1 0.56 -0.18 -0.01 0.02 -0.01 -0.00 0.74 -0.24 -0.02 15 1 -0.41 -0.36 -0.12 0.49 0.43 0.14 0.22 0.20 0.06 16 1 -0.03 0.14 0.04 0.04 -0.20 -0.05 0.07 -0.34 -0.08 17 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 18 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 19 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 20 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 21 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 22 8 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 23 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3188.9749 3199.9270 3813.0275 Red. masses -- 1.0929 1.0921 1.0672 Frc consts -- 6.5486 6.5884 9.1416 IR Inten -- 19.8589 9.9366 1.7859 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 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 3 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 4 8 -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 0.02 -0.07 -0.02 -0.00 0.01 0.00 -0.00 -0.00 -0.00 8 6 -0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 9 6 -0.02 0.01 0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 10 6 -0.00 0.01 0.00 0.01 -0.02 -0.00 -0.00 -0.00 0.00 11 6 -0.01 -0.01 -0.00 -0.06 -0.05 -0.02 -0.00 -0.00 -0.00 12 1 0.08 0.07 0.02 0.71 0.62 0.20 0.00 0.00 -0.00 13 1 0.01 -0.07 -0.02 -0.05 0.22 0.05 -0.00 0.00 0.00 14 1 0.19 -0.07 -0.00 -0.08 0.03 0.00 -0.00 0.00 0.00 15 1 0.27 0.23 0.08 -0.04 -0.04 -0.01 -0.00 -0.00 -0.00 16 1 -0.19 0.85 0.21 0.01 -0.06 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 18 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 19 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 20 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 22 8 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.03 -0.06 -0.00 23 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.41 0.91 0.03 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 8 and mass 15.99491 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 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 167.07082 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 980.858432 3281.980798 3694.869753 X 0.999868 0.016066 -0.002231 Y -0.016069 0.999870 -0.001588 Z 0.002205 0.001624 0.999996 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08830 0.02639 0.02344 Rotational constants (GHZ): 1.83996 0.54989 0.48845 1 imaginary frequencies ignored. Zero-point vibrational energy 474970.5 (Joules/Mol) 113.52067 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 58.70 96.67 118.64 149.14 183.46 (Kelvin) 300.04 325.89 366.70 379.89 404.53 469.08 548.31 600.80 678.20 710.04 880.44 912.80 923.40 987.73 1018.75 1122.26 1175.01 1195.70 1236.76 1289.97 1349.59 1425.78 1444.94 1461.67 1484.90 1506.15 1558.13 1579.73 1625.51 1685.95 1688.84 1706.58 1784.40 1842.16 1902.94 1934.21 1996.65 2029.55 2123.69 2125.11 2138.16 2171.24 2189.54 2285.41 2334.83 2352.60 4356.06 4367.64 4415.76 4447.88 4455.51 4542.20 4553.48 4573.59 4588.22 4603.98 5486.10 Zero-point correction= 0.180907 (Hartree/Particle) Thermal correction to Energy= 0.192966 Thermal correction to Enthalpy= 0.193911 Thermal correction to Gibbs Free Energy= 0.142102 Sum of electronic and zero-point Energies= -575.373020 Sum of electronic and thermal Energies= -575.360961 Sum of electronic and thermal Enthalpies= -575.360016 Sum of electronic and thermal Free Energies= -575.411825 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 121.088 44.355 109.040 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.248 Rotational 0.889 2.981 30.854 Vibrational 119.311 38.394 36.938 Vibration 1 0.594 1.981 5.220 Vibration 2 0.598 1.970 4.234 Vibration 3 0.600 1.961 3.831 Vibration 4 0.605 1.946 3.384 Vibration 5 0.611 1.926 2.983 Vibration 6 0.642 1.828 2.056 Vibration 7 0.650 1.801 1.906 Vibration 8 0.665 1.755 1.697 Vibration 9 0.671 1.739 1.635 Vibration 10 0.681 1.708 1.527 Vibration 11 0.710 1.623 1.280 Vibration 12 0.751 1.510 1.035 Vibration 13 0.781 1.432 0.900 Vibration 14 0.828 1.314 0.734 Vibration 15 0.849 1.264 0.675 Vibration 16 0.971 1.007 0.430 Q Log10(Q) Ln(Q) Total Bot 0.434109D-65 -65.362401 -150.502490 Total V=0 0.706049D+18 17.848835 41.098460 Vib (Bot) 0.414265D-79 -79.382722 -182.785472 Vib (Bot) 1 0.507096D+01 0.705090 1.623529 Vib (Bot) 2 0.307083D+01 0.487256 1.121948 Vib (Bot) 3 0.249648D+01 0.397328 0.914882 Vib (Bot) 4 0.197838D+01 0.296310 0.682278 Vib (Bot) 5 0.159980D+01 0.204065 0.469878 Vib (Bot) 6 0.952988D+00 -0.020913 -0.048153 Vib (Bot) 7 0.870871D+00 -0.060046 -0.138261 Vib (Bot) 8 0.763981D+00 -0.116917 -0.269212 Vib (Bot) 9 0.734156D+00 -0.134212 -0.309034 Vib (Bot) 10 0.683387D+00 -0.165333 -0.380694 Vib (Bot) 11 0.574499D+00 -0.240711 -0.554257 Vib (Bot) 12 0.474070D+00 -0.324157 -0.746400 Vib (Bot) 13 0.421268D+00 -0.375441 -0.864486 Vib (Bot) 14 0.357421D+00 -0.446820 -1.028841 Vib (Bot) 15 0.334949D+00 -0.475021 -1.093776 Vib (Bot) 16 0.241011D+00 -0.617963 -1.422911 Vib (V=0) 0.673773D+04 3.828513 8.815478 Vib (V=0) 1 0.559555D+01 0.747842 1.721971 Vib (V=0) 2 0.361127D+01 0.557660 1.284059 Vib (V=0) 3 0.304606D+01 0.483738 1.113848 Vib (V=0) 4 0.254058D+01 0.404934 0.932394 Vib (V=0) 5 0.217611D+01 0.337681 0.777540 Vib (V=0) 6 0.157619D+01 0.197609 0.455011 Vib (V=0) 7 0.150420D+01 0.177305 0.408261 Vib (V=0) 8 0.141305D+01 0.150159 0.345753 Vib (V=0) 9 0.138825D+01 0.142467 0.328043 Vib (V=0) 10 0.134677D+01 0.129293 0.297708 Vib (V=0) 11 0.126161D+01 0.100925 0.232388 Vib (V=0) 12 0.118902D+01 0.075188 0.173126 Vib (V=0) 13 0.115381D+01 0.062134 0.143069 Vib (V=0) 14 0.111461D+01 0.047124 0.108508 Vib (V=0) 15 0.110182D+01 0.042112 0.096966 Vib (V=0) 16 0.105506D+01 0.023275 0.053593 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.848799D+08 7.928805 18.256748 Rotational 0.123457D+07 6.091516 14.026235 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000026 0.000002017 0.000000519 2 1 0.000003639 -0.000000060 -0.000001065 3 1 -0.000002234 0.000002115 -0.000004184 4 8 -0.000002617 0.000001157 0.000003082 5 6 -0.000003659 -0.000006224 -0.000005222 6 6 0.000001355 -0.000000925 -0.000001826 7 6 0.000002011 0.000000007 -0.000006059 8 6 0.000001562 0.000001218 -0.000004919 9 6 -0.000001902 0.000000527 -0.000000581 10 6 -0.000003265 -0.000000195 0.000003871 11 6 -0.000000727 0.000000997 0.000002869 12 1 -0.000003568 -0.000000131 0.000006191 13 1 -0.000005287 -0.000000011 0.000007527 14 1 -0.000002235 0.000000742 0.000000220 15 1 0.000002570 0.000001111 -0.000008402 16 1 0.000003923 0.000000880 -0.000009617 17 8 0.000005752 0.000002732 -0.000003497 18 6 -0.000004039 0.000000165 0.000005359 19 1 -0.000002416 -0.000001378 0.000009030 20 1 -0.000003541 0.000000181 0.000004509 21 1 -0.000008094 0.000001724 0.000005097 22 8 0.000010777 0.000000119 -0.000002271 23 1 0.000011969 -0.000006768 -0.000000631 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011969 RMS 0.000004189 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007288 RMS 0.000001303 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00923 0.00162 0.00251 0.00320 0.00412 Eigenvalues --- 0.00741 0.01645 0.01723 0.01794 0.02041 Eigenvalues --- 0.02347 0.02399 0.02629 0.02856 0.02919 Eigenvalues --- 0.03430 0.04318 0.04447 0.04647 0.06088 Eigenvalues --- 0.08442 0.09040 0.09610 0.10647 0.11080 Eigenvalues --- 0.11437 0.11490 0.12191 0.12321 0.12528 Eigenvalues --- 0.12566 0.13230 0.16097 0.16265 0.18855 Eigenvalues --- 0.19381 0.19542 0.19613 0.22099 0.23679 Eigenvalues --- 0.24281 0.28422 0.29161 0.30655 0.32048 Eigenvalues --- 0.32736 0.33186 0.33369 0.34167 0.35206 Eigenvalues --- 0.35256 0.35386 0.35637 0.36020 0.36597 Eigenvalues --- 0.40429 0.40798 0.41192 0.45361 0.45565 Eigenvalues --- 0.49908 0.52177 0.69416 Eigenvectors required to have negative eigenvalues: R8 D14 D18 D17 D19 1 -0.89350 -0.19792 0.18563 -0.15171 0.15007 D16 A13 D13 A12 A10 1 -0.11615 0.10730 0.10308 0.09506 0.08233 Angle between quadratic step and forces= 77.72 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00031980 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06330 -0.00000 0.00000 -0.00001 -0.00001 2.06329 R2 2.06433 -0.00000 0.00000 0.00000 0.00000 2.06433 R3 2.70983 0.00000 0.00000 0.00001 0.00001 2.70983 R4 2.86381 -0.00000 0.00000 -0.00000 -0.00000 2.86381 R5 2.59383 0.00000 0.00000 -0.00001 -0.00001 2.59382 R6 2.84772 0.00000 0.00000 -0.00001 -0.00001 2.84771 R7 2.33092 0.00000 0.00000 -0.00001 -0.00001 2.33091 R8 3.95903 -0.00000 0.00000 0.00017 0.00017 3.95921 R9 2.63837 0.00000 0.00000 0.00000 0.00000 2.63838 R10 2.64097 -0.00000 0.00000 -0.00000 -0.00000 2.64097 R11 2.62860 0.00000 0.00000 -0.00000 -0.00000 2.62860 R12 2.04574 -0.00000 0.00000 -0.00000 -0.00000 2.04574 R13 2.63231 0.00000 0.00000 0.00000 0.00000 2.63231 R14 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R15 2.63278 -0.00000 0.00000 -0.00000 -0.00000 2.63278 R16 2.04795 0.00000 0.00000 -0.00000 -0.00000 2.04795 R17 2.62932 0.00000 0.00000 0.00000 0.00000 2.62933 R18 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R19 2.04374 0.00000 0.00000 -0.00000 -0.00000 2.04374 R20 2.06382 0.00000 0.00000 -0.00000 -0.00000 2.06382 R21 2.06457 0.00000 0.00000 -0.00000 -0.00000 2.06457 R22 2.06437 -0.00000 0.00000 -0.00000 -0.00000 2.06437 R23 1.82291 0.00000 0.00000 0.00001 0.00001 1.82292 A1 1.88799 0.00000 0.00000 -0.00000 -0.00000 1.88799 A2 1.89292 0.00000 0.00000 0.00003 0.00003 1.89294 A3 1.94558 -0.00000 0.00000 -0.00001 -0.00001 1.94556 A4 1.91139 0.00000 0.00000 -0.00001 -0.00001 1.91138 A5 1.93998 -0.00000 0.00000 -0.00000 -0.00000 1.93998 A6 1.88537 -0.00000 0.00000 -0.00000 -0.00000 1.88537 A7 2.02159 0.00001 0.00000 0.00002 0.00002 2.02161 A8 1.93321 -0.00000 0.00000 0.00002 0.00002 1.93323 A9 2.11978 -0.00000 0.00000 0.00001 0.00001 2.11978 A10 1.67033 -0.00000 0.00000 -0.00005 -0.00005 1.67028 A11 2.12630 0.00000 0.00000 0.00002 0.00002 2.12632 A12 1.63234 0.00000 0.00000 -0.00001 -0.00001 1.63233 A13 1.82256 -0.00000 0.00000 -0.00003 -0.00003 1.82253 A14 2.06818 0.00000 0.00000 0.00001 0.00001 2.06820 A15 2.14203 -0.00000 0.00000 -0.00001 -0.00001 2.14201 A16 2.07199 -0.00000 0.00000 0.00000 0.00000 2.07199 A17 2.10834 -0.00000 0.00000 -0.00000 -0.00000 2.10834 A18 2.07199 0.00000 0.00000 0.00001 0.00001 2.07200 A19 2.10285 0.00000 0.00000 -0.00000 -0.00000 2.10285 A20 2.09725 0.00000 0.00000 0.00000 0.00000 2.09725 A21 2.09092 -0.00000 0.00000 -0.00000 -0.00000 2.09092 A22 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09500 A23 2.08397 -0.00000 0.00000 -0.00000 -0.00000 2.08397 A24 2.09985 0.00000 0.00000 -0.00000 -0.00000 2.09985 A25 2.09934 0.00000 0.00000 0.00000 0.00000 2.09934 A26 2.10053 -0.00000 0.00000 -0.00000 -0.00000 2.10053 A27 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A28 2.08884 0.00000 0.00000 -0.00000 -0.00000 2.08884 A29 2.10409 0.00000 0.00000 -0.00000 -0.00000 2.10408 A30 2.08528 -0.00000 0.00000 0.00000 0.00000 2.08528 A31 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A32 1.93984 -0.00000 0.00000 -0.00000 -0.00000 1.93984 A33 1.91599 -0.00000 0.00000 -0.00000 -0.00000 1.91599 A34 1.93900 0.00000 0.00000 0.00000 0.00000 1.93900 A35 1.88828 -0.00000 0.00000 0.00000 0.00000 1.88828 A36 1.89237 0.00000 0.00000 0.00000 0.00000 1.89238 A37 1.88681 0.00000 0.00000 0.00000 0.00000 1.88681 A38 1.70036 0.00000 0.00000 0.00007 0.00007 1.70044 D1 -0.99351 -0.00000 0.00000 0.00018 0.00018 -0.99333 D2 1.06334 0.00000 0.00000 0.00019 0.00019 1.06352 D3 -3.10464 0.00000 0.00000 0.00018 0.00018 -3.10446 D4 -1.02081 -0.00000 0.00000 0.00001 0.00001 -1.02080 D5 1.06756 -0.00000 0.00000 0.00000 0.00000 1.06757 D6 -3.12962 -0.00000 0.00000 0.00000 0.00000 -3.12962 D7 -3.12863 0.00000 0.00000 0.00002 0.00002 -3.12861 D8 -1.04026 0.00000 0.00000 0.00002 0.00002 -1.04024 D9 1.04574 0.00000 0.00000 0.00002 0.00002 1.04576 D10 1.05720 0.00000 0.00000 0.00003 0.00003 1.05723 D11 -3.13761 0.00000 0.00000 0.00003 0.00003 -3.13759 D12 -1.05162 0.00000 0.00000 0.00003 0.00003 -1.05159 D13 -3.09360 0.00000 0.00000 0.00021 0.00021 -3.09338 D14 -0.41862 0.00000 0.00000 0.00031 0.00031 -0.41831 D15 1.51463 -0.00000 0.00000 0.00024 0.00024 1.51487 D16 2.90290 0.00000 0.00000 0.00030 0.00030 2.90321 D17 -0.19025 0.00000 0.00000 0.00034 0.00034 -0.18991 D18 0.22995 -0.00000 0.00000 0.00021 0.00021 0.23016 D19 -2.86320 0.00000 0.00000 0.00025 0.00025 -2.86295 D20 -1.67927 0.00000 0.00000 0.00024 0.00024 -1.67903 D21 1.51076 0.00000 0.00000 0.00028 0.00028 1.51104 D22 -2.85485 -0.00000 0.00000 -0.00049 -0.00049 -2.85534 D23 1.48592 0.00000 0.00000 -0.00050 -0.00050 1.48542 D24 -0.68098 -0.00000 0.00000 -0.00051 -0.00051 -0.68150 D25 -3.11824 0.00000 0.00000 0.00003 0.00003 -3.11821 D26 0.02498 0.00000 0.00000 0.00003 0.00003 0.02501 D27 -0.02312 -0.00000 0.00000 0.00000 0.00000 -0.02312 D28 3.12011 0.00000 0.00000 0.00000 0.00000 3.12011 D29 3.11146 -0.00000 0.00000 -0.00004 -0.00004 3.11143 D30 -0.03689 -0.00000 0.00000 -0.00002 -0.00002 -0.03691 D31 0.01842 0.00000 0.00000 -0.00000 -0.00000 0.01841 D32 -3.12994 0.00000 0.00000 0.00001 0.00001 -3.12993 D33 0.01295 0.00000 0.00000 0.00000 0.00000 0.01295 D34 -3.13479 0.00000 0.00000 -0.00000 -0.00000 -3.13479 D35 -3.13030 -0.00000 0.00000 0.00000 0.00000 -3.13030 D36 0.00514 -0.00000 0.00000 -0.00000 -0.00000 0.00514 D37 0.00228 -0.00000 0.00000 -0.00000 -0.00000 0.00227 D38 3.13816 -0.00000 0.00000 -0.00001 -0.00001 3.13815 D39 -3.13315 -0.00000 0.00000 -0.00000 -0.00000 -3.13315 D40 0.00273 -0.00000 0.00000 -0.00001 -0.00001 0.00273 D41 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00691 D42 3.13288 -0.00000 0.00000 -0.00001 -0.00001 3.13287 D43 3.14039 0.00000 0.00000 0.00001 0.00001 3.14040 D44 -0.00301 -0.00000 0.00000 -0.00000 -0.00000 -0.00301 D45 -0.00358 -0.00000 0.00000 0.00000 0.00000 -0.00358 D46 -3.13838 -0.00000 0.00000 -0.00001 -0.00001 -3.13839 D47 3.13981 0.00000 0.00000 0.00001 0.00001 3.13982 D48 0.00501 0.00000 0.00000 -0.00000 -0.00000 0.00501 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001267 0.001800 YES RMS Displacement 0.000320 0.001200 YES Predicted change in Energy=-1.804780D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0918 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0924 -DE/DX = 0.0 ! ! R3 R(1,4) 1.434 -DE/DX = 0.0 ! ! R4 R(1,18) 1.5155 -DE/DX = 0.0 ! ! R5 R(4,5) 1.3726 -DE/DX = 0.0 ! ! R6 R(5,6) 1.5069 -DE/DX = 0.0 ! ! R7 R(5,17) 1.2335 -DE/DX = 0.0 ! ! R8 R(5,22) 2.095 -DE/DX = 0.0 ! ! R9 R(6,7) 1.3962 -DE/DX = 0.0 ! ! R10 R(6,11) 1.3975 -DE/DX = 0.0 ! ! R11 R(7,8) 1.391 -DE/DX = 0.0 ! ! R12 R(7,16) 1.0826 -DE/DX = 0.0 ! ! R13 R(8,9) 1.393 -DE/DX = 0.0 ! ! R14 R(8,15) 1.0841 -DE/DX = 0.0 ! ! R15 R(9,10) 1.3932 -DE/DX = 0.0 ! ! R16 R(9,14) 1.0837 -DE/DX = 0.0 ! ! R17 R(10,11) 1.3914 -DE/DX = 0.0 ! ! R18 R(10,13) 1.0841 -DE/DX = 0.0 ! ! R19 R(11,12) 1.0815 -DE/DX = 0.0 ! ! R20 R(18,19) 1.0921 -DE/DX = 0.0 ! ! R21 R(18,20) 1.0925 -DE/DX = 0.0 ! ! R22 R(18,21) 1.0924 -DE/DX = 0.0 ! ! R23 R(22,23) 0.9646 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.1739 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.4561 -DE/DX = 0.0 ! ! A3 A(2,1,18) 111.4733 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.5145 -DE/DX = 0.0 ! ! A5 A(3,1,18) 111.1527 -DE/DX = 0.0 ! ! A6 A(4,1,18) 108.0238 -DE/DX = 0.0 ! ! A7 A(1,4,5) 115.8284 -DE/DX = 0.0 ! ! A8 A(4,5,6) 110.765 -DE/DX = 0.0 ! ! A9 A(4,5,17) 121.4543 -DE/DX = 0.0 ! ! A10 A(4,5,22) 95.703 -DE/DX = 0.0 ! ! A11 A(6,5,17) 121.828 -DE/DX = 0.0 ! ! A12 A(6,5,22) 93.5264 -DE/DX = 0.0 ! ! A13 A(17,5,22) 104.425 -DE/DX = 0.0 ! ! A14 A(5,6,7) 118.4983 -DE/DX = 0.0 ! ! A15 A(5,6,11) 122.729 -DE/DX = 0.0 ! ! A16 A(7,6,11) 118.716 -DE/DX = 0.0 ! ! A17 A(6,7,8) 120.799 -DE/DX = 0.0 ! ! A18 A(6,7,16) 118.7164 -DE/DX = 0.0 ! ! A19 A(8,7,16) 120.4845 -DE/DX = 0.0 ! ! A20 A(7,8,9) 120.1633 -DE/DX = 0.0 ! ! A21 A(7,8,15) 119.8009 -DE/DX = 0.0 ! ! A22 A(9,8,15) 120.0349 -DE/DX = 0.0 ! ! A23 A(8,9,10) 119.4029 -DE/DX = 0.0 ! ! A24 A(8,9,14) 120.3128 -DE/DX = 0.0 ! ! A25 A(10,9,14) 120.2835 -DE/DX = 0.0 ! ! A26 A(9,10,11) 120.3513 -DE/DX = 0.0 ! ! A27 A(9,10,13) 119.967 -DE/DX = 0.0 ! ! A28 A(11,10,13) 119.6816 -DE/DX = 0.0 ! ! A29 A(6,11,10) 120.5552 -DE/DX = 0.0 ! ! A30 A(6,11,12) 119.4776 -DE/DX = 0.0 ! ! A31 A(10,11,12) 119.9661 -DE/DX = 0.0 ! ! A32 A(1,18,19) 111.1447 -DE/DX = 0.0 ! ! A33 A(1,18,20) 109.7782 -DE/DX = 0.0 ! ! A34 A(1,18,21) 111.0964 -DE/DX = 0.0 ! ! A35 A(19,18,20) 108.1905 -DE/DX = 0.0 ! ! A36 A(19,18,21) 108.425 -DE/DX = 0.0 ! ! A37 A(20,18,21) 108.106 -DE/DX = 0.0 ! ! A38 A(5,22,23) 97.4236 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -56.9237 -DE/DX = 0.0 ! ! D2 D(3,1,4,5) 60.9246 -DE/DX = 0.0 ! ! D3 D(18,1,4,5) -177.8827 -DE/DX = 0.0 ! ! D4 D(2,1,18,19) -58.4879 -DE/DX = 0.0 ! ! D5 D(2,1,18,20) 61.1669 -DE/DX = 0.0 ! ! D6 D(2,1,18,21) -179.3141 -DE/DX = 0.0 ! ! D7 D(3,1,18,19) -179.2575 -DE/DX = 0.0 ! ! D8 D(3,1,18,20) -59.6027 -DE/DX = 0.0 ! ! D9 D(3,1,18,21) 59.9163 -DE/DX = 0.0 ! ! D10 D(4,1,18,19) 60.5731 -DE/DX = 0.0 ! ! D11 D(4,1,18,20) -179.7721 -DE/DX = 0.0 ! ! D12 D(4,1,18,21) -60.2531 -DE/DX = 0.0 ! ! D13 D(1,4,5,6) -177.2501 -DE/DX = 0.0 ! ! D14 D(1,4,5,17) -23.985 -DE/DX = 0.0 ! ! D15 D(1,4,5,22) 86.7817 -DE/DX = 0.0 ! ! D16 D(4,5,6,7) 166.3241 -DE/DX = 0.0 ! ! D17 D(4,5,6,11) -10.9003 -DE/DX = 0.0 ! ! D18 D(17,5,6,7) 13.1753 -DE/DX = 0.0 ! ! D19 D(17,5,6,11) -164.0491 -DE/DX = 0.0 ! ! D20 D(22,5,6,7) -96.2153 -DE/DX = 0.0 ! ! D21 D(22,5,6,11) 86.5602 -DE/DX = 0.0 ! ! D22 D(4,5,22,23) -163.5706 -DE/DX = 0.0 ! ! D23 D(6,5,22,23) 85.1368 -DE/DX = 0.0 ! ! D24 D(17,5,22,23) -39.0174 -DE/DX = 0.0 ! ! D25 D(5,6,7,8) -178.6622 -DE/DX = 0.0 ! ! D26 D(5,6,7,16) 1.4311 -DE/DX = 0.0 ! ! D27 D(11,6,7,8) -1.3245 -DE/DX = 0.0 ! ! D28 D(11,6,7,16) 178.7689 -DE/DX = 0.0 ! ! D29 D(5,6,11,10) 178.2738 -DE/DX = 0.0 ! ! D30 D(5,6,11,12) -2.1135 -DE/DX = 0.0 ! ! D31 D(7,6,11,10) 1.0551 -DE/DX = 0.0 ! ! D32 D(7,6,11,12) -179.3322 -DE/DX = 0.0 ! ! D33 D(6,7,8,9) 0.742 -DE/DX = 0.0 ! ! D34 D(6,7,8,15) -179.6103 -DE/DX = 0.0 ! ! D35 D(16,7,8,9) -179.353 -DE/DX = 0.0 ! ! D36 D(16,7,8,15) 0.2947 -DE/DX = 0.0 ! ! D37 D(7,8,9,10) 0.1304 -DE/DX = 0.0 ! ! D38 D(7,8,9,14) 179.8033 -DE/DX = 0.0 ! ! D39 D(15,8,9,10) -179.5164 -DE/DX = 0.0 ! ! D40 D(15,8,9,14) 0.1565 -DE/DX = 0.0 ! ! D41 D(8,9,10,11) -0.3959 -DE/DX = 0.0 ! ! D42 D(8,9,10,13) 179.5005 -DE/DX = 0.0 ! ! D43 D(14,9,10,11) 179.9311 -DE/DX = 0.0 ! ! D44 D(14,9,10,13) -0.1725 -DE/DX = 0.0 ! ! D45 D(9,10,11,6) -0.2053 -DE/DX = 0.0 ! ! D46 D(9,10,11,12) -179.8161 -DE/DX = 0.0 ! ! D47 D(13,10,11,6) 179.898 -DE/DX = 0.0 ! ! D48 D(13,10,11,12) 0.2871 -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 0.310678D+01 0.789665D+01 0.263404D+02 x -0.518213D+00 -0.131716D+01 -0.439359D+01 y -0.567374D+00 -0.144212D+01 -0.481040D+01 z -0.301025D+01 -0.765130D+01 -0.255220D+02 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 0.183524D+03 0.271955D+02 0.302591D+02 aniso 0.577919D+02 0.856387D+01 0.952859D+01 xx 0.177953D+03 0.263699D+02 0.293405D+02 yx 0.445142D+01 0.659633D+00 0.733940D+00 yy 0.205892D+03 0.305101D+02 0.339471D+02 zx 0.185093D+02 0.274279D+01 0.305177D+01 zy 0.185513D+02 0.274902D+01 0.305870D+01 zz 0.166728D+03 0.247066D+02 0.274898D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00946271 -0.05770760 0.01031554 1 -0.28828619 0.33497701 -1.99326533 1 2.04255814 -0.17529226 0.34819537 8 -1.03043334 1.98937031 1.44950120 6 -0.09973193 4.34657895 0.89693271 6 -1.24197466 6.31090503 2.61338408 6 -0.13242250 8.70295775 2.70279289 6 -1.08065283 10.56782563 4.29423523 6 -3.14327664 10.05743037 5.84797621 6 -4.24037600 7.66470354 5.79537503 6 -3.29580597 5.80490031 4.19466776 1 -4.16004608 3.95322322 4.15927694 1 -5.83672600 7.24398365 7.00857760 1 -3.88199883 11.50509764 7.09402136 1 -0.20271909 12.41847312 4.33042502 1 1.48238395 9.08282099 1.50564787 8 2.00468245 4.62863860 -0.06487125 6 -1.31278786 -2.46747587 0.81411271 1 -3.34194671 -2.35913124 0.45339034 1 -0.55411673 -4.06788400 -0.24681625 1 -1.02634839 -2.83699981 2.82484507 8 -2.63814893 5.09126776 -2.04854437 1 -1.72613000 6.47915044 -2.80020690 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.310678D+01 0.789665D+01 0.263404D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.310678D+01 0.789665D+01 0.263404D+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 0.183524D+03 0.271955D+02 0.302591D+02 aniso 0.577919D+02 0.856387D+01 0.952859D+01 xx 0.171520D+03 0.254166D+02 0.282798D+02 yx 0.272587D+01 0.403932D+00 0.449435D+00 yy 0.197888D+03 0.293239D+02 0.326273D+02 zx -0.188477D+02 -0.279294D+01 -0.310757D+01 zy 0.239300D+02 0.354606D+01 0.394553D+01 zz 0.181166D+03 0.268460D+02 0.298703D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-311+G(2d,p)\C9H11O3(1-)\BESSELMAN\2 9-Dec-2020\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6 -311+G(2d,p) Freq\\C9H11O3(-1) ethy benzoate saponification TS2 syn in water\\-1,1\C,0.0035537118,0.0289459001,-0.0117012968\H,0.0282833321, 0.0207311889,1.0798371247\H,1.033432363,0.0408170442,-0.3757631759\O,- 0.6492327332,-1.1665418526,-0.4600037692\C,-0.0956140685,-2.3470126681 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WHAT WE HAVE LEARNED IS LIKE A HANDFUL OF EARTH; WHAT WE HAVE YET TO LEARN IS LIKE THE WHOLE WORLD. -- AVVAYIAR Job cpu time: 0 days 4 hours 7 minutes 11.4 seconds. Elapsed time: 0 days 0 hours 20 minutes 37.9 seconds. File lengths (MBytes): RWF= 362 Int= 0 D2E= 0 Chk= 24 Scr= 1 Normal termination of Gaussian 16 at Tue Dec 29 15:45:44 2020.